Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9324. 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 06-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\sta rt from product\product_min_dft.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 2.02127 0.67096 -0.65911 C 0.79303 1.30237 -0.0296 C 0.79299 -1.30238 -0.02947 C 2.02126 -0.67108 -0.65904 H 2.8016 1.30824 -1.04307 H 2.80157 -1.30841 -1.04292 C -0.41767 0.77873 -0.85071 H -0.45575 1.23097 -1.86017 C -0.41767 -0.77878 -0.85066 H -0.4557 -1.23109 -1.8601 H 0.81848 -2.40917 -0.04048 H 0.81857 2.40916 -0.04075 C 0.69364 -0.772 1.42433 H -0.225 -1.16672 1.89426 H 1.54037 -1.15914 2.01688 C 0.69364 0.77216 1.42425 H -0.22504 1.16693 1.8941 H 1.54032 1.15937 2.0168 C -2.29459 0. 0.3366 H -2.11863 -0.00002 1.42152 H -3.34967 0.00004 0.02754 O -1.67539 1.15773 -0.25145 O -1.67542 -1.15773 -0.25144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5538 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5177 estimate D2E/DX2 ! ! R8 R(3,9) 1.5538 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5575 estimate D2E/DX2 ! ! R14 R(7,22) 1.4438 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,23) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,20) 1.0991 estimate D2E/DX2 ! ! R23 R(19,21) 1.0994 estimate D2E/DX2 ! ! R24 R(19,22) 1.4386 estimate D2E/DX2 ! ! R25 R(19,23) 1.4386 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5815 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1773 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2347 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7344 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1435 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3665 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4608 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2858 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6547 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7334 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1446 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3655 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4607 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2875 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6539 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5809 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2348 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1777 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.783 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6941 estimate D2E/DX2 ! ! A21 A(2,7,22) 111.7749 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.1194 estimate D2E/DX2 ! ! A23 A(8,7,22) 103.9643 estimate D2E/DX2 ! ! A24 A(9,7,22) 105.2175 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6946 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.7825 estimate D2E/DX2 ! ! A27 A(3,9,23) 111.7754 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.119 estimate D2E/DX2 ! ! A29 A(7,9,23) 105.2174 estimate D2E/DX2 ! ! A30 A(10,9,23) 103.9643 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2599 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5261 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9972 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5141 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9347 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.5375 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9969 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2591 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5274 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9346 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.5381 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5133 estimate D2E/DX2 ! ! A43 A(20,19,21) 115.5395 estimate D2E/DX2 ! ! A44 A(20,19,22) 109.5479 estimate D2E/DX2 ! ! A45 A(20,19,23) 109.5463 estimate D2E/DX2 ! ! A46 A(21,19,22) 107.3452 estimate D2E/DX2 ! ! A47 A(21,19,23) 107.3476 estimate D2E/DX2 ! ! A48 A(22,19,23) 107.1761 estimate D2E/DX2 ! ! A49 A(7,22,19) 109.4725 estimate D2E/DX2 ! ! A50 A(9,23,19) 109.4726 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0768 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9001 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.5153 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7915 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7685 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6163 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0003 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0597 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0604 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0003 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6702 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9515 estimate D2E/DX2 ! ! D13 D(1,2,7,22) 172.2593 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.0781 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.6997 estimate D2E/DX2 ! ! D16 D(12,2,7,22) -64.9924 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.0447 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3336 estimate D2E/DX2 ! ! D19 D(16,2,7,22) 56.9742 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7153 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.715 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9654 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.5181 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4815 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8011 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.632 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3683 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9513 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.077 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.7914 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.9001 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7684 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5162 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6154 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.9551 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6659 estimate D2E/DX2 ! ! D37 D(4,3,9,23) -172.2635 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.704 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.083 estimate D2E/DX2 ! ! D40 D(11,3,9,23) 64.9876 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3292 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0497 estimate D2E/DX2 ! ! D43 D(13,3,9,23) -56.9792 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.7185 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9612 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7181 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4858 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.8061 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5146 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3646 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9557 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.635 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0024 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.3037 estimate D2E/DX2 ! ! D55 D(2,7,9,23) 120.3806 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.3092 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0031 estimate D2E/DX2 ! ! D58 D(8,7,9,23) -113.3126 estimate D2E/DX2 ! ! D59 D(22,7,9,3) -120.3749 estimate D2E/DX2 ! ! D60 D(22,7,9,10) 113.319 estimate D2E/DX2 ! ! D61 D(22,7,9,23) 0.0033 estimate D2E/DX2 ! ! D62 D(2,7,22,19) -107.7506 estimate D2E/DX2 ! ! D63 D(8,7,22,19) 131.5117 estimate D2E/DX2 ! ! D64 D(9,7,22,19) 11.2449 estimate D2E/DX2 ! ! D65 D(3,9,23,19) 107.7459 estimate D2E/DX2 ! ! D66 D(7,9,23,19) -11.2505 estimate D2E/DX2 ! ! D67 D(10,9,23,19) -131.5168 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.0017 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.9975 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0782 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -121.0021 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0029 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9214 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.073 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9278 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0036 estimate D2E/DX2 ! ! D77 D(20,19,22,7) 100.2888 estimate D2E/DX2 ! ! D78 D(21,19,22,7) -133.5404 estimate D2E/DX2 ! ! D79 D(23,19,22,7) -18.4849 estimate D2E/DX2 ! ! D80 D(20,19,23,9) -100.2875 estimate D2E/DX2 ! ! D81 D(21,19,23,9) 133.5411 estimate D2E/DX2 ! ! D82 D(22,19,23,9) 18.4872 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 2.021273 0.670963 -0.659109 2 6 0 0.793027 1.302373 -0.029601 3 6 0 0.792987 -1.302380 -0.029465 4 6 0 2.021258 -0.671078 -0.659037 5 1 0 2.801604 1.308235 -1.043067 6 1 0 2.801574 -1.308410 -1.042921 7 6 0 -0.417667 0.778727 -0.850708 8 1 0 -0.455752 1.230973 -1.860172 9 6 0 -0.417667 -0.778777 -0.850655 10 1 0 -0.455698 -1.231085 -1.860096 11 1 0 0.818481 -2.409165 -0.040484 12 1 0 0.818574 2.409157 -0.040754 13 6 0 0.693640 -0.772003 1.424327 14 1 0 -0.225004 -1.166723 1.894263 15 1 0 1.540368 -1.159137 2.016878 16 6 0 0.693638 0.772157 1.424245 17 1 0 -0.225037 1.166926 1.894096 18 1 0 1.540322 1.159365 2.016803 19 6 0 -2.294594 -0.000001 0.336595 20 1 0 -2.118627 -0.000021 1.421517 21 1 0 -3.349666 0.000039 0.027536 22 8 0 -1.675389 1.157727 -0.251450 23 8 0 -1.675423 -1.157733 -0.251444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517744 0.000000 3 C 2.408157 2.604753 0.000000 4 C 1.342041 2.408163 1.517746 0.000000 5 H 1.078172 2.249784 3.446337 2.161966 0.000000 6 H 2.161966 3.446341 2.249789 1.078171 2.616645 7 C 2.448827 1.553770 2.543841 2.843770 3.268193 8 H 2.809238 2.217101 3.365816 3.346058 3.359166 9 C 2.843741 2.543835 1.553768 2.448810 3.841399 10 H 3.345974 3.365774 2.217094 2.809175 4.210190 11 H 3.364015 3.711641 1.107133 2.202323 4.330937 12 H 2.202309 1.107135 3.711642 3.364011 2.479732 13 C 2.861025 2.535117 1.550703 2.472481 3.854729 14 H 3.865561 3.291516 2.180697 3.436670 4.890162 15 H 3.277414 3.287191 2.183258 2.762241 4.128184 16 C 2.472492 1.550702 2.535123 2.861043 3.289153 17 H 3.436676 2.180690 3.291494 3.865564 4.219887 18 H 2.762310 2.183271 3.287235 3.277490 3.312974 19 C 4.479769 3.371006 3.370956 4.479755 5.439318 20 H 4.681666 3.504241 3.504138 4.681631 5.656358 21 H 5.456061 4.342953 4.342939 5.456061 6.379317 22 O 3.750791 2.482583 3.492031 4.144376 4.548931 23 O 4.144379 3.492074 2.482588 3.750789 5.172179 6 7 8 9 10 6 H 0.000000 7 C 3.841432 0.000000 8 H 4.210290 1.106795 0.000000 9 C 3.268178 1.557504 2.249371 0.000000 10 H 3.359103 2.249368 2.462058 1.106797 0.000000 11 H 2.479758 3.513855 4.264451 2.200592 2.514437 12 H 4.330927 2.200595 2.514420 3.513852 4.264403 13 C 3.289138 2.969099 4.015090 2.531915 3.509867 14 H 4.219870 3.369979 4.460714 2.778884 3.761991 15 H 3.312898 3.976464 4.972790 3.493039 4.361236 16 C 3.854745 2.531887 3.509844 2.969102 4.015078 17 H 4.890167 2.778804 3.761896 3.369944 4.460675 18 H 4.128266 3.493025 4.361235 3.976485 4.972795 19 C 5.439295 2.353500 3.118080 2.353489 3.118102 20 H 5.656299 2.943250 3.879431 2.943211 3.879412 21 H 6.379316 3.158209 3.667885 3.158226 3.667952 22 O 5.172181 1.443820 2.020115 2.385573 3.127589 23 O 4.548917 2.385570 3.127542 1.443818 2.020117 11 12 13 14 15 11 H 0.000000 12 H 4.818322 0.000000 13 C 2.200354 3.504547 0.000000 14 H 2.525029 4.197650 1.104785 0.000000 15 H 2.513251 4.181813 1.103602 1.769641 0.000000 16 C 3.504544 2.200364 1.544160 2.196378 2.190448 17 H 4.197613 2.525056 2.196382 2.333649 2.922721 18 H 4.181853 2.513253 2.190452 2.922683 2.318502 19 C 3.954427 3.954523 3.272414 2.840911 4.344408 20 H 4.070384 4.070568 2.916301 2.273871 3.884102 21 H 4.814804 4.814846 4.346884 3.822240 5.404961 22 O 4.357363 2.798271 3.484879 3.480053 4.566647 23 O 2.798239 4.357421 2.927363 2.589953 3.935302 16 17 18 19 20 16 C 0.000000 17 H 1.104792 0.000000 18 H 1.103598 1.769635 0.000000 19 C 3.272421 2.840879 4.344400 0.000000 20 H 2.916351 2.273935 3.884128 1.099100 0.000000 21 H 4.346869 3.822169 5.404924 1.099406 1.859742 22 O 2.927270 2.589782 3.935197 1.438592 2.082225 23 O 3.484947 3.480086 4.566717 1.438578 2.082192 21 22 23 21 H 0.000000 22 O 2.054575 0.000000 23 O 2.054594 2.315460 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021273 -0.670963 -0.659109 2 6 0 -0.793027 -1.302373 -0.029601 3 6 0 -0.792987 1.302380 -0.029465 4 6 0 -2.021258 0.671078 -0.659037 5 1 0 -2.801604 -1.308235 -1.043067 6 1 0 -2.801574 1.308410 -1.042921 7 6 0 0.417667 -0.778727 -0.850708 8 1 0 0.455752 -1.230973 -1.860172 9 6 0 0.417667 0.778777 -0.850655 10 1 0 0.455698 1.231085 -1.860096 11 1 0 -0.818481 2.409165 -0.040484 12 1 0 -0.818574 -2.409157 -0.040754 13 6 0 -0.693640 0.772003 1.424327 14 1 0 0.225004 1.166723 1.894263 15 1 0 -1.540368 1.159137 2.016878 16 6 0 -0.693638 -0.772157 1.424245 17 1 0 0.225037 -1.166926 1.894096 18 1 0 -1.540322 -1.159365 2.016803 19 6 0 2.294594 0.000001 0.336595 20 1 0 2.118627 0.000021 1.421517 21 1 0 3.349666 -0.000039 0.027536 22 8 0 1.675389 -1.157727 -0.251450 23 8 0 1.675423 1.157733 -0.251444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948583 1.1848604 1.0821582 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 675.1344633455 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=164757868. 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) = -500.580171898 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 -19.14762 -10.27742 -10.24072 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06639 -0.98003 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63809 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50803 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13057 0.13836 0.14128 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19826 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21294 0.22475 0.22574 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25303 0.27977 0.31421 0.34448 0.39523 Alpha virt. eigenvalues -- 0.42256 0.48623 0.49997 0.51479 0.53131 Alpha virt. eigenvalues -- 0.54809 0.55662 0.56265 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63955 0.64069 0.66156 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71030 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79118 0.80528 0.80980 0.82926 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85292 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89806 0.91346 0.91365 0.93358 Alpha virt. eigenvalues -- 0.93762 0.94215 0.96162 1.03118 1.03660 Alpha virt. eigenvalues -- 1.07406 1.10331 1.11336 1.16170 1.17370 Alpha virt. eigenvalues -- 1.20409 1.22200 1.25959 1.30554 1.33186 Alpha virt. eigenvalues -- 1.37720 1.39368 1.49003 1.49423 1.53746 Alpha virt. eigenvalues -- 1.58192 1.58973 1.63597 1.64048 1.67747 Alpha virt. eigenvalues -- 1.69807 1.71821 1.73124 1.76150 1.77605 Alpha virt. eigenvalues -- 1.79274 1.82329 1.82693 1.86579 1.89713 Alpha virt. eigenvalues -- 1.92387 1.93219 1.96644 1.99087 2.00903 Alpha virt. eigenvalues -- 2.02539 2.04852 2.05058 2.07262 2.10160 Alpha virt. eigenvalues -- 2.11854 2.12478 2.18820 2.19880 2.20265 Alpha virt. eigenvalues -- 2.23606 2.25154 2.30637 2.35098 2.37164 Alpha virt. eigenvalues -- 2.38500 2.40623 2.42823 2.43780 2.44719 Alpha virt. eigenvalues -- 2.47302 2.53456 2.57484 2.60868 2.66168 Alpha virt. eigenvalues -- 2.66689 2.69714 2.69735 2.73109 2.77435 Alpha virt. eigenvalues -- 2.78648 2.82345 2.87193 2.89517 2.91331 Alpha virt. eigenvalues -- 2.99831 3.15192 3.99734 4.17100 4.18454 Alpha virt. eigenvalues -- 4.26442 4.28147 4.41680 4.42833 4.55716 Alpha virt. eigenvalues -- 4.56499 4.70944 5.02845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984006 0.343011 -0.049408 0.652715 0.367389 -0.047090 2 C 0.343011 5.068179 0.008562 -0.049407 -0.044066 0.005331 3 C -0.049408 0.008562 5.068184 0.343002 0.005331 -0.044066 4 C 0.652715 -0.049407 0.343002 4.984014 -0.047090 0.367389 5 H 0.367389 -0.044066 0.005331 -0.047090 0.592856 -0.006086 6 H -0.047090 0.005331 -0.044066 0.367389 -0.006086 0.592855 7 C -0.036271 0.344429 -0.046620 -0.016834 0.002529 -0.000007 8 H 0.001913 -0.057187 0.003153 0.001161 0.000257 0.000006 9 C -0.016834 -0.046621 0.344431 -0.036271 -0.000007 0.002529 10 H 0.001161 0.003153 -0.057188 0.001913 0.000006 0.000257 11 H 0.006466 -0.000038 0.369554 -0.033902 -0.000115 -0.006160 12 H -0.033903 0.369554 -0.000038 0.006466 -0.006161 -0.000115 13 C -0.034151 -0.039868 0.345125 -0.027283 -0.000178 0.003723 14 H 0.000925 0.001513 -0.033159 0.005232 0.000021 -0.000204 15 H 0.002036 0.001718 -0.030133 -0.004726 -0.000009 0.000541 16 C -0.027283 0.345124 -0.039867 -0.034150 0.003723 -0.000178 17 H 0.005232 -0.033160 0.001513 0.000925 -0.000204 0.000021 18 H -0.004725 -0.030132 0.001719 0.002036 0.000541 -0.000009 19 C -0.000136 0.000731 0.000730 -0.000136 0.000001 0.000001 20 H -0.000114 0.002595 0.002596 -0.000114 0.000001 0.000001 21 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 22 O 0.002648 -0.046722 -0.001103 0.000858 -0.000059 0.000003 23 O 0.000858 -0.001102 -0.046721 0.002648 0.000003 -0.000059 7 8 9 10 11 12 1 C -0.036271 0.001913 -0.016834 0.001161 0.006466 -0.033903 2 C 0.344429 -0.057187 -0.046621 0.003153 -0.000038 0.369554 3 C -0.046620 0.003153 0.344431 -0.057188 0.369554 -0.000038 4 C -0.016834 0.001161 -0.036271 0.001913 -0.033902 0.006466 5 H 0.002529 0.000257 -0.000007 0.000006 -0.000115 -0.006161 6 H -0.000007 0.000006 0.002529 0.000257 -0.006160 -0.000115 7 C 4.901072 0.374897 0.326143 -0.034074 0.005106 -0.035565 8 H 0.374897 0.607837 -0.034074 -0.005357 -0.000130 -0.004831 9 C 0.326143 -0.034074 4.901067 0.374897 -0.035565 0.005106 10 H -0.034074 -0.005357 0.374897 0.607837 -0.004830 -0.000130 11 H 0.005106 -0.000130 -0.035565 -0.004830 0.608520 0.000001 12 H -0.035565 -0.004831 0.005106 -0.000130 0.000001 0.608522 13 C -0.024031 0.000034 -0.025010 0.005564 -0.040295 0.005117 14 H 0.002703 -0.000033 -0.010011 0.000240 -0.001192 -0.000133 15 H 0.000180 0.000008 0.004390 -0.000132 -0.002430 -0.000147 16 C -0.025011 0.005564 -0.024031 0.000035 0.005117 -0.040293 17 H -0.010014 0.000240 0.002703 -0.000033 -0.000133 -0.001192 18 H 0.004390 -0.000132 0.000180 0.000008 -0.000147 -0.002431 19 C -0.053684 0.005783 -0.053683 0.005784 -0.000360 -0.000360 20 H 0.002395 -0.000563 0.002394 -0.000563 0.000075 0.000075 21 H 0.002740 0.000197 0.002740 0.000197 -0.000002 -0.000002 22 O 0.219249 -0.044321 -0.031250 0.002536 -0.000068 0.000921 23 O -0.031251 0.002536 0.219250 -0.044320 0.000921 -0.000068 13 14 15 16 17 18 1 C -0.034151 0.000925 0.002036 -0.027283 0.005232 -0.004725 2 C -0.039868 0.001513 0.001718 0.345124 -0.033160 -0.030132 3 C 0.345125 -0.033159 -0.030133 -0.039867 0.001513 0.001719 4 C -0.027283 0.005232 -0.004726 -0.034150 0.000925 0.002036 5 H -0.000178 0.000021 -0.000009 0.003723 -0.000204 0.000541 6 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 7 C -0.024031 0.002703 0.000180 -0.025011 -0.010014 0.004390 8 H 0.000034 -0.000033 0.000008 0.005564 0.000240 -0.000132 9 C -0.025010 -0.010011 0.004390 -0.024031 0.002703 0.000180 10 H 0.005564 0.000240 -0.000132 0.000035 -0.000033 0.000008 11 H -0.040295 -0.001192 -0.002430 0.005117 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040293 -0.001192 -0.002431 13 C 5.092614 0.360277 0.368141 0.356038 -0.034273 -0.031221 14 H 0.360277 0.592709 -0.035496 -0.034274 -0.010890 0.004334 15 H 0.368141 -0.035496 0.593572 -0.031221 0.004334 -0.011334 16 C 0.356038 -0.034274 -0.031221 5.092619 0.360276 0.368141 17 H -0.034273 -0.010890 0.004334 0.360276 0.592705 -0.035496 18 H -0.031221 0.004334 -0.011334 0.368141 -0.035496 0.593571 19 C 0.000532 -0.000876 0.000028 0.000532 -0.000876 0.000028 20 H -0.001001 0.000132 0.000003 -0.001000 0.000132 0.000003 21 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 22 O 0.000941 -0.000406 -0.000019 -0.002137 0.010287 0.000184 23 O -0.002134 0.010283 0.000184 0.000940 -0.000406 -0.000019 19 20 21 22 23 1 C -0.000136 -0.000114 0.000015 0.002648 0.000858 2 C 0.000731 0.002595 -0.000398 -0.046722 -0.001102 3 C 0.000730 0.002596 -0.000398 -0.001103 -0.046721 4 C -0.000136 -0.000114 0.000015 0.000858 0.002648 5 H 0.000001 0.000001 0.000000 -0.000059 0.000003 6 H 0.000001 0.000001 0.000000 0.000003 -0.000059 7 C -0.053684 0.002395 0.002740 0.219249 -0.031251 8 H 0.005783 -0.000563 0.000197 -0.044321 0.002536 9 C -0.053683 0.002394 0.002740 -0.031250 0.219250 10 H 0.005784 -0.000563 0.000197 0.002536 -0.044320 11 H -0.000360 0.000075 -0.000002 -0.000068 0.000921 12 H -0.000360 0.000075 -0.000002 0.000921 -0.000068 13 C 0.000532 -0.001001 0.000144 0.000941 -0.002134 14 H -0.000876 0.000132 0.000142 -0.000406 0.010283 15 H 0.000028 0.000003 -0.000002 -0.000019 0.000184 16 C 0.000532 -0.001000 0.000144 -0.002137 0.000940 17 H -0.000876 0.000132 0.000142 0.010287 -0.000406 18 H 0.000028 0.000003 -0.000002 0.000184 -0.000019 19 C 4.661008 0.347644 0.371802 0.254740 0.254747 20 H 0.347644 0.684262 -0.062504 -0.052599 -0.052602 21 H 0.371802 -0.062504 0.604533 -0.034343 -0.034342 22 O 0.254740 -0.052599 -0.034343 8.286402 -0.046058 23 O 0.254747 -0.052602 -0.034342 -0.046058 8.286392 Mulliken charges: 1 1 C -0.118459 2 C -0.145199 3 C -0.145199 4 C -0.118461 5 H 0.131318 6 H 0.131318 7 C 0.127526 8 H 0.143042 9 C 0.127525 10 H 0.143042 11 H 0.129609 12 H 0.129607 13 C -0.278808 14 H 0.148162 15 H 0.140514 16 C -0.278808 17 H 0.148166 18 H 0.140513 19 C 0.206022 20 H 0.128751 21 H 0.149183 22 O -0.519685 23 O -0.519680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012859 2 C -0.015592 3 C -0.015590 4 C 0.012857 7 C 0.270568 9 C 0.270568 13 C 0.009869 16 C 0.009871 19 C 0.483956 22 O -0.519685 23 O -0.519680 Electronic spatial extent (au): = 1324.6706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3632 Y= 0.0000 Z= 0.1186 Tot= 1.3683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5430 YY= -66.7326 ZZ= -63.3260 XY= -0.0001 XZ= 2.0308 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3242 YY= -1.8654 ZZ= 1.5412 XY= -0.0001 XZ= 2.0308 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2968 YYY= 0.0005 ZZZ= -2.7000 XYY= -9.5753 XXY= -0.0004 XXZ= 1.7907 XZZ= 6.5508 YZZ= -0.0002 YYZ= -2.7126 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7747 YYYY= -450.9169 ZZZZ= -383.5249 XXXY= -0.0019 XXXZ= 15.5707 YYYX= -0.0004 YYYZ= 0.0004 ZZZX= -8.5338 ZZZY= 0.0004 XXYY= -233.9775 XXZZ= -209.4055 YYZZ= -136.5680 XXYZ= 0.0006 YYXZ= 4.0928 ZZXY= 0.0008 N-N= 6.751344633455D+02 E-N=-2.515433553433D+03 KE= 4.958035750961D+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 -0.004553902 -0.001285183 0.002545503 2 6 0.002715130 0.001822213 -0.004849189 3 6 0.002716649 -0.001820291 -0.004848672 4 6 -0.004555805 0.001285776 0.002546336 5 1 0.006963048 -0.000394657 -0.003532431 6 1 0.006963669 0.000393292 -0.003533203 7 6 -0.012793098 0.007482595 0.002809089 8 1 0.006815663 -0.006259728 0.006243387 9 6 -0.012795192 -0.007482796 0.002806839 10 1 0.006814728 0.006259907 0.006245327 11 1 -0.000217424 0.008645490 -0.001011640 12 1 -0.000218950 -0.008646398 -0.001008860 13 6 -0.003379000 -0.007545231 0.007594292 14 1 0.005277994 0.001211091 -0.002942813 15 1 -0.003994831 0.000769839 -0.004259856 16 6 -0.003384787 0.007548373 0.007595610 17 1 0.005281526 -0.001213398 -0.002944800 18 1 -0.003991267 -0.000770468 -0.004260070 19 6 0.018850142 0.000003564 -0.023593151 20 1 -0.007520502 0.000002974 -0.000006938 21 1 0.001358197 -0.000002598 0.009525675 22 8 -0.003175900 -0.013084878 0.004441627 23 8 -0.003176086 0.013080513 0.004437938 ------------------------------------------------------------------- Cartesian Forces: Max 0.023593151 RMS 0.006555228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013088493 RMS 0.003038863 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 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10364 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23748 0.24148 Eigenvalues --- 0.25431 0.25786 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32941 0.32942 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33748 Eigenvalues --- 0.33782 0.36132 0.36216 0.36216 0.36260 Eigenvalues --- 0.39147 0.39354 0.50943 RFO step: Lambda=-7.82928017D-03 EMin= 3.62576373D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02382937 RMS(Int)= 0.00060734 Iteration 2 RMS(Cart)= 0.00054751 RMS(Int)= 0.00029709 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86812 0.00118 0.00000 0.00197 0.00193 2.87005 R2 2.53609 -0.00451 0.00000 -0.01019 -0.01030 2.52579 R3 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R4 2.93620 -0.00191 0.00000 -0.00695 -0.00684 2.92936 R5 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R6 2.93040 -0.00016 0.00000 0.00122 0.00114 2.93154 R7 2.86812 0.00118 0.00000 0.00197 0.00192 2.87005 R8 2.93620 -0.00191 0.00000 -0.00695 -0.00684 2.92936 R9 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R10 2.93040 -0.00016 0.00000 0.00122 0.00114 2.93155 R11 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R12 2.09154 -0.00849 0.00000 -0.02516 -0.02516 2.06638 R13 2.94326 -0.00462 0.00000 -0.01540 -0.01522 2.92803 R14 2.72842 -0.00483 0.00000 -0.01182 -0.01187 2.71656 R15 2.09154 -0.00849 0.00000 -0.02517 -0.02517 2.06638 R16 2.72842 -0.00483 0.00000 -0.01182 -0.01187 2.71655 R17 2.08774 -0.00607 0.00000 -0.01789 -0.01789 2.06985 R18 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R19 2.91804 0.00362 0.00000 0.01765 0.01741 2.93545 R20 2.08776 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R21 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R22 2.07700 -0.00121 0.00000 -0.00351 -0.00351 2.07349 R23 2.07758 -0.00398 0.00000 -0.01153 -0.01153 2.06605 R24 2.71854 -0.01309 0.00000 -0.03320 -0.03306 2.68548 R25 2.71852 -0.01308 0.00000 -0.03319 -0.03305 2.68547 A1 1.99982 -0.00018 0.00000 -0.00583 -0.00589 1.99393 A2 2.08004 0.00511 0.00000 0.03289 0.03291 2.11295 A3 2.20321 -0.00492 0.00000 -0.02699 -0.02696 2.17625 A4 1.84541 0.00091 0.00000 0.01531 0.01532 1.86074 A5 1.97473 -0.00102 0.00000 -0.01279 -0.01276 1.96197 A6 1.87390 0.00149 0.00000 0.01246 0.01248 1.88638 A7 1.92790 -0.00021 0.00000 -0.01012 -0.01016 1.91774 A8 1.90740 -0.00101 0.00000 -0.00724 -0.00726 1.90013 A9 1.93129 -0.00011 0.00000 0.00327 0.00317 1.93445 A10 1.84540 0.00091 0.00000 0.01531 0.01533 1.86073 A11 1.97475 -0.00102 0.00000 -0.01280 -0.01277 1.96198 A12 1.87388 0.00149 0.00000 0.01246 0.01249 1.88637 A13 1.92790 -0.00021 0.00000 -0.01013 -0.01016 1.91774 A14 1.90743 -0.00101 0.00000 -0.00725 -0.00727 1.90015 A15 1.93127 -0.00011 0.00000 0.00328 0.00317 1.93445 A16 1.99981 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A17 2.20321 -0.00492 0.00000 -0.02699 -0.02696 2.17625 A18 2.08004 0.00511 0.00000 0.03289 0.03291 2.11295 A19 1.95098 -0.00290 0.00000 -0.03692 -0.03833 1.91265 A20 1.91452 0.00027 0.00000 -0.00341 -0.00356 1.91097 A21 1.95084 0.00336 0.00000 0.03602 0.03592 1.98676 A22 1.99176 -0.00099 0.00000 -0.03061 -0.03174 1.96002 A23 1.81452 0.00220 0.00000 0.04220 0.04288 1.85739 A24 1.83639 -0.00156 0.00000 -0.00049 -0.00065 1.83574 A25 1.91453 0.00027 0.00000 -0.00342 -0.00356 1.91097 A26 1.95097 -0.00290 0.00000 -0.03693 -0.03834 1.91263 A27 1.95085 0.00336 0.00000 0.03602 0.03592 1.98677 A28 1.99175 -0.00099 0.00000 -0.03060 -0.03173 1.96002 A29 1.83639 -0.00156 0.00000 -0.00048 -0.00065 1.83574 A30 1.81452 0.00220 0.00000 0.04220 0.04288 1.85740 A31 1.90694 0.00013 0.00000 -0.00070 -0.00064 1.90631 A32 1.91159 -0.00082 0.00000 -0.01313 -0.01309 1.89850 A33 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A34 1.85902 -0.00024 0.00000 0.00184 0.00170 1.86072 A35 1.93618 0.00126 0.00000 0.01248 0.01238 1.94856 A36 1.92924 0.00113 0.00000 0.00999 0.00991 1.93916 A37 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A38 1.90693 0.00013 0.00000 -0.00070 -0.00064 1.90629 A39 1.91161 -0.00082 0.00000 -0.01313 -0.01310 1.89852 A40 1.93617 0.00126 0.00000 0.01248 0.01238 1.94856 A41 1.92925 0.00113 0.00000 0.00999 0.00991 1.93916 A42 1.85901 -0.00024 0.00000 0.00185 0.00172 1.86072 A43 2.01654 -0.00804 0.00000 -0.07553 -0.07546 1.94108 A44 1.91197 0.00109 0.00000 0.00977 0.00962 1.92159 A45 1.91194 0.00109 0.00000 0.00981 0.00966 1.92160 A46 1.87353 0.00158 0.00000 0.02216 0.02147 1.89500 A47 1.87357 0.00157 0.00000 0.02213 0.02143 1.89500 A48 1.87058 0.00352 0.00000 0.01814 0.01788 1.88846 A49 1.91066 -0.00020 0.00000 -0.00802 -0.00776 1.90290 A50 1.91066 -0.00020 0.00000 -0.00802 -0.00776 1.90290 D1 -1.03109 0.00087 0.00000 0.00295 0.00272 -1.02837 D2 3.13985 0.00112 0.00000 0.01272 0.01261 -3.13072 D3 1.00383 0.00086 0.00000 0.00802 0.00811 1.01194 D4 2.12566 0.00019 0.00000 -0.00156 -0.00178 2.12388 D5 0.01341 0.00044 0.00000 0.00821 0.00811 0.02152 D6 -2.12261 0.00019 0.00000 0.00350 0.00361 -2.11900 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.12518 -0.00084 0.00000 -0.00552 -0.00531 -3.13049 D9 3.12519 0.00084 0.00000 0.00551 0.00530 3.13049 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25088 0.00279 0.00000 0.07060 0.07010 -1.18078 D12 0.97654 -0.00051 0.00000 -0.00047 -0.00032 0.97621 D13 3.00649 -0.00026 0.00000 0.01831 0.01852 3.02501 D14 0.89148 0.00201 0.00000 0.05883 0.05827 0.94975 D15 3.11890 -0.00130 0.00000 -0.01223 -0.01215 3.10675 D16 -1.13433 -0.00105 0.00000 0.00654 0.00669 -1.12764 D17 3.02020 0.00107 0.00000 0.05162 0.05106 3.07126 D18 -1.03557 -0.00224 0.00000 -0.01944 -0.01936 -1.05493 D19 0.99439 -0.00199 0.00000 -0.00067 -0.00052 0.99387 D20 -0.95496 -0.00015 0.00000 -0.00562 -0.00576 -0.96072 D21 -3.08426 -0.00087 0.00000 -0.01399 -0.01402 -3.09828 D22 1.16877 -0.00020 0.00000 -0.00839 -0.00840 1.16037 D23 1.03879 0.00120 0.00000 0.01522 0.01514 1.05393 D24 -1.09051 0.00048 0.00000 0.00685 0.00688 -1.08363 D25 -3.12067 0.00115 0.00000 0.01245 0.01250 -3.10816 D26 -3.11772 0.00019 0.00000 -0.00009 -0.00024 -3.11796 D27 1.03617 -0.00053 0.00000 -0.00846 -0.00851 1.02766 D28 -0.99399 0.00015 0.00000 -0.00286 -0.00288 -0.99687 D29 1.03109 -0.00087 0.00000 -0.00295 -0.00271 1.02838 D30 -2.12566 -0.00019 0.00000 0.00157 0.00179 -2.12388 D31 -3.13985 -0.00112 0.00000 -0.01272 -0.01261 3.13073 D32 -0.01341 -0.00044 0.00000 -0.00821 -0.00811 -0.02152 D33 -1.00385 -0.00086 0.00000 -0.00801 -0.00810 -1.01194 D34 2.12259 -0.00019 0.00000 -0.00350 -0.00360 2.11899 D35 -0.97660 0.00051 0.00000 0.00049 0.00035 -0.97625 D36 1.25081 -0.00279 0.00000 -0.07057 -0.07007 1.18073 D37 -3.00657 0.00026 0.00000 -0.01828 -0.01850 -3.02506 D38 -3.11897 0.00130 0.00000 0.01226 0.01218 -3.10679 D39 -0.89157 -0.00201 0.00000 -0.05880 -0.05824 -0.94980 D40 1.13425 0.00105 0.00000 -0.00651 -0.00666 1.12759 D41 1.03549 0.00224 0.00000 0.01948 0.01939 1.05488 D42 -3.02029 -0.00107 0.00000 -0.05159 -0.05103 -3.07132 D43 -0.99447 0.00199 0.00000 0.00071 0.00055 -0.99392 D44 3.08432 0.00087 0.00000 0.01398 0.01401 3.09833 D45 -1.16869 0.00020 0.00000 0.00837 0.00837 -1.16032 D46 0.95501 0.00015 0.00000 0.00561 0.00574 0.96075 D47 1.09058 -0.00048 0.00000 -0.00687 -0.00690 1.08369 D48 3.12075 -0.00115 0.00000 -0.01248 -0.01254 3.10822 D49 -1.03873 -0.00120 0.00000 -0.01524 -0.01516 -1.05389 D50 -1.03611 0.00053 0.00000 0.00845 0.00850 -1.02761 D51 0.99406 -0.00015 0.00000 0.00284 0.00286 0.99692 D52 3.11777 -0.00020 0.00000 0.00008 0.00023 3.11800 D53 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D54 -2.20442 0.00444 0.00000 0.07596 0.07562 -2.12879 D55 2.10104 0.00322 0.00000 0.04058 0.04042 2.14146 D56 2.20451 -0.00444 0.00000 -0.07599 -0.07566 2.12886 D57 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D58 -1.97768 -0.00121 0.00000 -0.03539 -0.03522 -2.01290 D59 -2.10094 -0.00322 0.00000 -0.04062 -0.04046 -2.14139 D60 1.97779 0.00121 0.00000 0.03535 0.03518 2.01297 D61 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D62 -1.88060 -0.00143 0.00000 -0.01811 -0.01818 -1.89878 D63 2.29531 -0.00108 0.00000 -0.01867 -0.01951 2.27580 D64 0.19626 -0.00027 0.00000 -0.00333 -0.00319 0.19307 D65 1.88052 0.00144 0.00000 0.01814 0.01820 1.89873 D66 -0.19636 0.00028 0.00000 0.00336 0.00323 -0.19313 D67 -2.29540 0.00108 0.00000 0.01870 0.01953 -2.27587 D68 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D69 2.11180 0.00002 0.00000 0.00036 0.00028 2.11209 D70 -2.11321 0.00123 0.00000 0.01678 0.01682 -2.09639 D71 -2.11188 -0.00002 0.00000 -0.00034 -0.00027 -2.11215 D72 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D73 2.05812 0.00121 0.00000 0.01643 0.01654 2.07466 D74 2.11312 -0.00123 0.00000 -0.01676 -0.01679 2.09633 D75 -2.05823 -0.00121 0.00000 -0.01641 -0.01652 -2.07475 D76 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D77 1.75037 0.00345 0.00000 0.02896 0.02908 1.77945 D78 -2.33072 -0.00479 0.00000 -0.04377 -0.04421 -2.37493 D79 -0.32262 -0.00048 0.00000 0.00147 0.00128 -0.32134 D80 -1.75035 -0.00344 0.00000 -0.02895 -0.02907 -1.77942 D81 2.33073 0.00479 0.00000 0.04378 0.04422 2.37495 D82 0.32266 0.00048 0.00000 -0.00148 -0.00130 0.32136 Item Value Threshold Converged? Maximum Force 0.013088 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133354 0.001800 NO RMS Displacement 0.023869 0.001200 NO Predicted change in Energy=-4.217876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021968 0.668244 -0.665334 2 6 0 0.793838 1.291928 -0.025524 3 6 0 0.793808 -1.291934 -0.025396 4 6 0 2.021954 -0.668346 -0.665269 5 1 0 2.819054 1.286776 -1.069445 6 1 0 2.819028 -1.286935 -1.069318 7 6 0 -0.431611 0.774695 -0.821588 8 1 0 -0.413323 1.189600 -1.833129 9 6 0 -0.431615 -0.774753 -0.821527 10 1 0 -0.413290 -1.189736 -1.833036 11 1 0 0.819682 -2.384888 -0.051217 12 1 0 0.819748 2.384878 -0.051461 13 6 0 0.697445 -0.776614 1.434642 14 1 0 -0.207733 -1.180592 1.900665 15 1 0 1.545358 -1.170833 2.004179 16 6 0 0.697444 0.776760 1.434564 17 1 0 -0.207756 1.180780 1.900507 18 1 0 1.545330 1.171041 2.004098 19 6 0 -2.312262 0.000010 0.310282 20 1 0 -2.189195 0.000034 1.400601 21 1 0 -3.369415 0.000021 0.031448 22 8 0 -1.696104 1.151146 -0.250744 23 8 0 -1.696131 -1.151152 -0.250702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518763 0.000000 3 C 2.400041 2.583862 0.000000 4 C 1.336591 2.400046 1.518764 0.000000 5 H 1.086846 2.278442 3.441134 2.149705 0.000000 6 H 2.149706 3.441138 2.278446 1.086846 2.573711 7 C 2.460853 1.550152 2.531112 2.850752 3.300073 8 H 2.750672 2.176039 3.298950 3.278176 3.322787 9 C 2.850738 2.531112 1.550149 2.460842 3.857229 10 H 3.278124 3.298926 2.176026 2.750625 4.142973 11 H 3.338300 3.676996 1.093565 2.183812 4.302952 12 H 2.183805 1.093565 3.676996 3.338299 2.497868 13 C 2.872608 2.533820 1.551307 2.485091 3.876759 14 H 3.869640 3.290395 2.173751 3.437720 4.906210 15 H 3.276532 3.278668 2.167641 2.757824 4.136340 16 C 2.485098 1.551305 2.533824 2.872623 3.321357 17 H 3.437718 2.173739 3.290372 3.869636 4.241866 18 H 2.757871 2.167653 3.278701 3.276589 3.329029 19 C 4.492651 3.380780 3.380750 4.492642 5.467158 20 H 4.737983 3.549832 3.549782 4.737967 5.730566 21 H 5.477137 4.359466 4.359449 5.477133 6.415984 22 O 3.772153 2.504067 3.495580 4.160089 4.590786 23 O 4.160094 3.495610 2.504072 3.772151 5.196222 6 7 8 9 10 6 H 0.000000 7 C 3.857245 0.000000 8 H 4.143033 1.093479 0.000000 9 C 3.300062 1.549449 2.209605 0.000000 10 H 3.322738 2.209605 2.379336 1.093479 0.000000 11 H 2.497882 3.484562 4.180009 2.179830 2.474568 12 H 4.302949 2.179836 2.474570 3.484564 4.179984 13 C 3.321349 2.961740 3.972170 2.522911 3.475935 14 H 4.241862 3.359156 4.427335 2.761369 3.739366 15 H 3.328979 3.959602 4.912536 3.471299 4.308234 16 C 3.876775 2.522894 3.475926 2.961742 3.972159 17 H 4.906210 2.761307 3.739302 3.359122 4.427294 18 H 4.136404 3.471295 4.308245 3.959620 4.912541 19 C 5.467144 2.327685 3.100856 2.327678 3.100871 20 H 5.730540 2.937230 3.876312 2.937216 3.876312 21 H 6.415977 3.155706 3.691914 3.155710 3.691950 22 O 5.196221 1.437539 2.037388 2.373565 3.103061 23 O 4.590776 2.373565 3.103029 1.437539 2.037388 11 12 13 14 15 11 H 0.000000 12 H 4.769767 0.000000 13 C 2.193004 3.495496 0.000000 14 H 2.513117 4.192743 1.095318 0.000000 15 H 2.495033 4.170761 1.094869 1.756172 0.000000 16 C 3.495498 2.193006 1.553374 2.206314 2.199212 17 H 4.192713 2.513125 2.206311 2.361372 2.935002 18 H 4.170793 2.495033 2.199216 2.934980 2.341874 19 C 3.953163 3.953220 3.305400 2.890014 4.372802 20 H 4.104750 4.104839 2.989487 2.360113 3.960066 21 H 4.821116 4.821152 4.371666 3.857985 5.423795 22 O 4.344252 2.809150 3.505119 3.504398 4.580757 23 O 2.809130 4.344290 2.951249 2.616214 3.948687 16 17 18 19 20 16 C 0.000000 17 H 1.095318 0.000000 18 H 1.094869 1.756171 0.000000 19 C 3.305402 2.889980 4.372796 0.000000 20 H 2.989505 2.360120 3.960069 1.097243 0.000000 21 H 4.371658 3.857935 5.423777 1.093306 1.807622 22 O 2.951186 2.616092 3.948620 1.421096 2.072471 23 O 3.505163 3.504407 4.580805 1.421090 2.072473 21 22 23 21 H 0.000000 22 O 2.050534 0.000000 23 O 2.050533 2.302298 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027632 -0.668248 -0.668400 2 6 0 -0.799501 -1.291929 -0.028590 3 6 0 -0.799476 1.291933 -0.028462 4 6 0 -2.027621 0.668343 -0.668335 5 1 0 -2.824717 -1.286781 -1.072511 6 1 0 -2.824696 1.286930 -1.072384 7 6 0 0.425947 -0.774694 -0.824654 8 1 0 0.407659 -1.189599 -1.836195 9 6 0 0.425948 0.774755 -0.824594 10 1 0 0.407622 1.189737 -1.836102 11 1 0 -0.825352 2.384887 -0.054283 12 1 0 -0.825410 -2.384880 -0.054527 13 6 0 -0.703112 0.776613 1.431576 14 1 0 0.202066 1.180592 1.897599 15 1 0 -1.551026 1.170830 2.001113 16 6 0 -0.703108 -0.776761 1.431498 17 1 0 0.202092 -1.180780 1.897441 18 1 0 -1.550994 -1.171044 2.001032 19 6 0 2.306597 -0.000006 0.307216 20 1 0 2.183529 -0.000030 1.397535 21 1 0 3.363749 -0.000014 0.028382 22 8 0 1.690440 -1.151142 -0.253810 23 8 0 1.690463 1.151156 -0.253768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131421 1.1749720 1.0761024 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 675.8600621799 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000142 -0.000001 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=164757868. 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) = -500.584501500 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.002332756 0.003878578 0.000507975 2 6 0.000834872 0.000366779 -0.001057350 3 6 0.000835462 -0.000366932 -0.001056555 4 6 -0.002333429 -0.003878382 0.000509211 5 1 0.000592469 -0.000880671 -0.000153188 6 1 0.000592401 0.000880584 -0.000153373 7 6 -0.004582293 0.002799803 0.001421321 8 1 0.000663675 -0.000473516 -0.000637219 9 6 -0.004582596 -0.002799419 0.001421052 10 1 0.000662608 0.000473449 -0.000637233 11 1 -0.000145053 -0.000326989 0.000210357 12 1 -0.000145892 0.000326890 0.000210788 13 6 0.000470710 -0.000845865 0.001465704 14 1 -0.000184457 0.000445561 -0.000574015 15 1 0.000096144 0.000523611 0.000121797 16 6 0.000469849 0.000846062 0.001466231 17 1 -0.000184075 -0.000445665 -0.000573497 18 1 0.000096758 -0.000523802 0.000121011 19 6 0.008420337 0.000002293 -0.007956746 20 1 -0.001888544 -0.000000254 0.002515000 21 1 -0.002142103 -0.000000452 0.001961346 22 8 0.002392599 -0.005046609 0.000433763 23 8 0.002393315 0.005044945 0.000433620 ------------------------------------------------------------------- Cartesian Forces: Max 0.008420337 RMS 0.002203635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005106646 RMS 0.000931060 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 8.6766D-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 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09162 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15551 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23703 0.24190 Eigenvalues --- 0.25245 0.25776 0.27140 0.27760 0.27794 Eigenvalues --- 0.29957 0.32052 0.32905 0.32924 0.32942 Eigenvalues --- 0.33109 0.33158 0.33250 0.33287 0.33748 Eigenvalues --- 0.34369 0.35005 0.36129 0.36216 0.36265 Eigenvalues --- 0.39355 0.39451 0.51662 RFO step: Lambda=-5.92439156D-04 EMin= 3.65423634D-03 Quartic linear search produced a step of 0.10667. Iteration 1 RMS(Cart)= 0.00893920 RMS(Int)= 0.00009047 Iteration 2 RMS(Cart)= 0.00007449 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 2.87005 -0.00170 0.00021 -0.00625 -0.00604 2.86400 R2 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.92936 -0.00014 -0.00073 -0.00006 -0.00077 2.92859 R5 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R6 2.93154 0.00115 0.00012 0.00436 0.00446 2.93601 R7 2.87005 -0.00170 0.00021 -0.00625 -0.00604 2.86400 R8 2.92936 -0.00014 -0.00073 -0.00006 -0.00077 2.92859 R9 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R10 2.93155 0.00115 0.00012 0.00435 0.00446 2.93601 R11 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R12 2.06638 0.00042 -0.00268 0.00221 -0.00048 2.06590 R13 2.92803 0.00059 -0.00162 0.00647 0.00484 2.93288 R14 2.71656 -0.00511 -0.00127 -0.01358 -0.01486 2.70170 R15 2.06638 0.00042 -0.00268 0.00221 -0.00048 2.06590 R16 2.71655 -0.00511 -0.00127 -0.01358 -0.01486 2.70170 R17 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R18 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R19 2.93545 0.00055 0.00186 0.00091 0.00272 2.93817 R20 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R21 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R22 2.07349 0.00229 -0.00037 0.00759 0.00722 2.08070 R23 2.06605 0.00157 -0.00123 0.00551 0.00428 2.07033 R24 2.68548 -0.00402 -0.00353 -0.01165 -0.01513 2.67035 R25 2.68547 -0.00402 -0.00353 -0.01164 -0.01513 2.67034 A1 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A2 2.11295 0.00103 0.00351 0.00497 0.00847 2.12142 A3 2.17625 -0.00116 -0.00288 -0.00800 -0.01088 2.16537 A4 1.86074 -0.00064 0.00163 -0.00655 -0.00492 1.85582 A5 1.96197 0.00033 -0.00136 0.00450 0.00315 1.96511 A6 1.88638 0.00004 0.00133 -0.00064 0.00069 1.88707 A7 1.91774 0.00023 -0.00108 0.00238 0.00130 1.91904 A8 1.90013 0.00007 -0.00077 0.00004 -0.00073 1.89940 A9 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A10 1.86073 -0.00064 0.00164 -0.00654 -0.00491 1.85582 A11 1.96198 0.00033 -0.00136 0.00449 0.00314 1.96511 A12 1.88637 0.00004 0.00133 -0.00064 0.00070 1.88707 A13 1.91774 0.00023 -0.00108 0.00238 0.00130 1.91904 A14 1.90015 0.00007 -0.00078 0.00003 -0.00075 1.89941 A15 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93467 A16 1.99393 0.00013 -0.00063 0.00297 0.00234 1.99627 A17 2.17625 -0.00116 -0.00288 -0.00800 -0.01088 2.16537 A18 2.11295 0.00102 0.00351 0.00496 0.00847 2.12143 A19 1.91265 0.00002 -0.00409 0.00250 -0.00176 1.91089 A20 1.91097 0.00026 -0.00038 0.00170 0.00131 1.91227 A21 1.98676 -0.00028 0.00383 -0.00717 -0.00334 1.98341 A22 1.96002 -0.00020 -0.00339 -0.00305 -0.00655 1.95347 A23 1.85739 0.00069 0.00457 0.00825 0.01291 1.87030 A24 1.83574 -0.00052 -0.00007 -0.00253 -0.00265 1.83309 A25 1.91097 0.00026 -0.00038 0.00170 0.00130 1.91227 A26 1.91263 0.00002 -0.00409 0.00251 -0.00175 1.91088 A27 1.98677 -0.00028 0.00383 -0.00717 -0.00335 1.98342 A28 1.96002 -0.00020 -0.00338 -0.00305 -0.00655 1.95347 A29 1.83574 -0.00052 -0.00007 -0.00254 -0.00265 1.83309 A30 1.85740 0.00069 0.00457 0.00824 0.01290 1.87030 A31 1.90631 -0.00025 -0.00007 -0.00454 -0.00461 1.90170 A32 1.89850 0.00036 -0.00140 0.00608 0.00469 1.90319 A33 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A34 1.86072 0.00028 0.00018 0.00473 0.00490 1.86562 A35 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A36 1.93916 -0.00030 0.00106 -0.00282 -0.00178 1.93738 A37 1.90936 0.00012 -0.00111 0.00218 0.00106 1.91042 A38 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A39 1.89852 0.00036 -0.00140 0.00607 0.00468 1.90319 A40 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A41 1.93916 -0.00030 0.00106 -0.00283 -0.00179 1.93738 A42 1.86072 0.00028 0.00018 0.00473 0.00490 1.86563 A43 1.94108 -0.00226 -0.00805 -0.02231 -0.03034 1.91074 A44 1.92159 0.00034 0.00103 0.00508 0.00605 1.92764 A45 1.92160 0.00034 0.00103 0.00507 0.00605 1.92765 A46 1.89500 0.00030 0.00229 0.00484 0.00699 1.90198 A47 1.89500 0.00030 0.00229 0.00483 0.00698 1.90198 A48 1.88846 0.00106 0.00191 0.00313 0.00497 1.89343 A49 1.90290 -0.00003 -0.00083 -0.00117 -0.00196 1.90094 A50 1.90290 -0.00003 -0.00083 -0.00116 -0.00196 1.90094 D1 -1.02837 -0.00004 0.00029 -0.00064 -0.00039 -1.02875 D2 -3.13072 -0.00010 0.00135 -0.00194 -0.00061 -3.13134 D3 1.01194 -0.00027 0.00086 -0.00430 -0.00343 1.00850 D4 2.12388 0.00013 -0.00019 0.00556 0.00536 2.12924 D5 0.02152 0.00006 0.00087 0.00426 0.00513 0.02666 D6 -2.11900 -0.00011 0.00038 0.00190 0.00231 -2.11669 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13049 0.00015 -0.00057 0.00636 0.00577 -3.12472 D9 3.13049 -0.00015 0.00057 -0.00636 -0.00577 3.12472 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.18078 0.00014 0.00748 0.00053 0.00795 -1.17283 D12 0.97621 0.00008 -0.00003 -0.00051 -0.00052 0.97569 D13 3.02501 -0.00057 0.00198 -0.00705 -0.00506 3.01996 D14 0.94975 0.00029 0.00622 0.00334 0.00949 0.95924 D15 3.10675 0.00023 -0.00130 0.00230 0.00102 3.10776 D16 -1.12764 -0.00043 0.00071 -0.00424 -0.00352 -1.13116 D17 3.07126 0.00040 0.00545 0.00473 0.01010 3.08137 D18 -1.05493 0.00034 -0.00207 0.00369 0.00163 -1.05330 D19 0.99387 -0.00032 -0.00006 -0.00285 -0.00291 0.99096 D20 -0.96072 0.00027 -0.00061 0.00466 0.00403 -0.95669 D21 -3.09828 0.00058 -0.00150 0.01282 0.01131 -3.08697 D22 1.16037 0.00019 -0.00090 0.00630 0.00541 1.16578 D23 1.05393 -0.00043 0.00162 -0.00339 -0.00178 1.05214 D24 -1.08363 -0.00012 0.00073 0.00477 0.00550 -1.07813 D25 -3.10816 -0.00051 0.00133 -0.00174 -0.00040 -3.10857 D26 -3.11796 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D27 1.02766 0.00018 -0.00091 0.00769 0.00677 1.03443 D28 -0.99687 -0.00022 -0.00031 0.00117 0.00087 -0.99600 D29 1.02838 0.00004 -0.00029 0.00063 0.00038 1.02875 D30 -2.12388 -0.00013 0.00019 -0.00556 -0.00536 -2.12924 D31 3.13073 0.00010 -0.00135 0.00193 0.00061 3.13133 D32 -0.02152 -0.00006 -0.00087 -0.00426 -0.00513 -0.02666 D33 -1.01194 0.00027 -0.00086 0.00430 0.00343 -1.00851 D34 2.11899 0.00011 -0.00038 -0.00189 -0.00231 2.11668 D35 -0.97625 -0.00008 0.00004 0.00053 0.00055 -0.97571 D36 1.18073 -0.00014 -0.00747 -0.00050 -0.00792 1.17281 D37 -3.02506 0.00057 -0.00197 0.00707 0.00509 -3.01998 D38 -3.10679 -0.00023 0.00130 -0.00227 -0.00099 -3.10778 D39 -0.94980 -0.00029 -0.00621 -0.00331 -0.00946 -0.95926 D40 1.12759 0.00043 -0.00071 0.00427 0.00355 1.13114 D41 1.05488 -0.00034 0.00207 -0.00366 -0.00160 1.05328 D42 -3.07132 -0.00040 -0.00544 -0.00470 -0.01007 -3.08139 D43 -0.99392 0.00032 0.00006 0.00288 0.00294 -0.99099 D44 3.09833 -0.00058 0.00149 -0.01285 -0.01135 3.08698 D45 -1.16032 -0.00019 0.00089 -0.00633 -0.00545 -1.16577 D46 0.96075 -0.00027 0.00061 -0.00468 -0.00405 0.95670 D47 1.08369 0.00012 -0.00074 -0.00481 -0.00554 1.07815 D48 3.10822 0.00051 -0.00134 0.00171 0.00036 3.10858 D49 -1.05389 0.00043 -0.00162 0.00336 0.00176 -1.05213 D50 -1.02761 -0.00018 0.00091 -0.00772 -0.00681 -1.03442 D51 0.99692 0.00021 0.00030 -0.00121 -0.00090 0.99602 D52 3.11800 0.00014 0.00002 0.00045 0.00049 3.11848 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.12879 -0.00008 0.00807 -0.00234 0.00568 -2.12311 D55 2.14146 -0.00050 0.00431 -0.00916 -0.00486 2.13659 D56 2.12886 0.00008 -0.00807 0.00231 -0.00572 2.12314 D57 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D58 -2.01290 -0.00041 -0.00376 -0.00683 -0.01057 -2.02346 D59 -2.14139 0.00050 -0.00432 0.00913 0.00483 -2.13656 D60 2.01297 0.00041 0.00375 0.00680 0.01053 2.02350 D61 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 D62 -1.89878 0.00016 -0.00194 0.01019 0.00822 -1.89056 D63 2.27580 -0.00018 -0.00208 0.00573 0.00353 2.27934 D64 0.19307 -0.00002 -0.00034 0.00654 0.00620 0.19926 D65 1.89873 -0.00016 0.00194 -0.01017 -0.00820 1.89053 D66 -0.19313 0.00002 0.00034 -0.00652 -0.00617 -0.19930 D67 -2.27587 0.00018 0.00208 -0.00571 -0.00351 -2.27937 D68 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 D69 2.11209 -0.00036 0.00003 -0.00770 -0.00767 2.10441 D70 -2.09639 -0.00033 0.00179 -0.00716 -0.00536 -2.10176 D71 -2.11215 0.00036 -0.00003 0.00774 0.00772 -2.10444 D72 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D73 2.07466 0.00003 0.00176 0.00056 0.00234 2.07700 D74 2.09633 0.00033 -0.00179 0.00721 0.00541 2.10174 D75 -2.07475 -0.00003 -0.00176 -0.00051 -0.00228 -2.07703 D76 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D77 1.77945 0.00102 0.00310 -0.00093 0.00222 1.78167 D78 -2.37493 -0.00137 -0.00472 -0.02219 -0.02700 -2.40193 D79 -0.32134 -0.00025 0.00014 -0.01207 -0.01198 -0.33332 D80 -1.77942 -0.00102 -0.00310 0.00091 -0.00223 -1.78165 D81 2.37495 0.00137 0.00472 0.02219 0.02700 2.40195 D82 0.32136 0.00025 -0.00014 0.01206 0.01197 0.33333 Item Value Threshold Converged? Maximum Force 0.005107 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059548 0.001800 NO RMS Displacement 0.008954 0.001200 NO Predicted change in Energy=-3.414588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014123 0.669392 -0.666357 2 6 0 0.790782 1.294979 -0.026815 3 6 0 0.790762 -1.294987 -0.026689 4 6 0 2.014114 -0.669480 -0.666290 5 1 0 2.819392 1.278526 -1.070235 6 1 0 2.819375 -1.278664 -1.070109 7 6 0 -0.431870 0.775972 -0.825224 8 1 0 -0.405327 1.184143 -1.839046 9 6 0 -0.431875 -0.776039 -0.825156 10 1 0 -0.405319 -1.184300 -1.838942 11 1 0 0.816109 -2.387522 -0.051575 12 1 0 0.816148 2.387512 -0.051808 13 6 0 0.691558 -0.777339 1.434845 14 1 0 -0.218539 -1.176734 1.892432 15 1 0 1.535316 -1.169475 2.010526 16 6 0 0.691565 0.777476 1.434770 17 1 0 -0.218536 1.176923 1.892302 18 1 0 1.535318 1.169660 2.010425 19 6 0 -2.291596 0.000018 0.310537 20 1 0 -2.168540 0.000057 1.404700 21 1 0 -3.358826 0.000017 0.062959 22 8 0 -1.688945 1.146716 -0.254012 23 8 0 -1.688966 -1.146722 -0.253939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515565 0.000000 3 C 2.400952 2.589966 0.000000 4 C 1.338871 2.400952 1.515566 0.000000 5 H 1.087484 2.281283 3.439083 2.146245 0.000000 6 H 2.146245 3.439083 2.281285 1.087484 2.557190 7 C 2.453462 1.549743 2.534039 2.845598 3.298984 8 H 2.737501 2.174200 3.295657 3.265727 3.316443 9 C 2.845592 2.534040 1.549742 2.453458 3.853835 10 H 3.265705 3.295647 2.174194 2.737482 4.129792 11 H 3.340347 3.682672 1.093113 2.182833 4.300084 12 H 2.182831 1.093112 3.682672 3.340346 2.505999 13 C 2.873545 2.537873 1.553668 2.485067 3.876814 14 H 3.865276 3.288101 2.171566 3.433527 4.902522 15 H 3.282741 3.283081 2.172639 2.764885 4.139160 16 C 2.485070 1.553668 2.537874 2.873547 3.324718 17 H 3.433524 2.171559 3.288091 3.865271 4.244520 18 H 2.764902 2.172644 3.283090 3.282756 3.339336 19 C 4.465602 3.360326 3.360311 4.465598 5.446404 20 H 4.715077 3.533220 3.533197 4.715069 5.713077 21 H 5.463382 4.347900 4.347891 5.463380 6.410078 22 O 3.756405 2.494524 3.487483 4.145020 4.583525 23 O 4.145024 3.487498 2.494529 3.756408 5.183962 6 7 8 9 10 6 H 0.000000 7 C 3.853841 0.000000 8 H 4.129817 1.093227 0.000000 9 C 3.298979 1.552011 2.207032 0.000000 10 H 3.316423 2.207033 2.368443 1.093226 0.000000 11 H 2.506004 3.487646 4.176571 2.180085 2.476753 12 H 4.300082 2.180087 2.476756 3.487647 4.176562 13 C 3.324715 2.963575 3.971012 2.523828 3.476555 14 H 4.244521 3.353241 4.419566 2.755241 3.736053 15 H 3.339318 3.961825 4.911702 3.473575 4.310996 16 C 3.876816 2.523822 3.476553 2.963577 3.971008 17 H 4.902518 2.755217 3.736028 3.353230 4.419552 18 H 4.139177 3.473575 4.311003 3.961832 4.911702 19 C 5.446397 2.313145 3.095298 2.313142 3.095304 20 H 5.713065 2.930977 3.877224 2.930970 3.877223 21 H 6.410073 3.155638 3.707146 3.155638 3.707160 22 O 5.183960 1.429676 2.039953 2.367154 3.097311 23 O 4.583523 2.367152 3.097293 1.429675 2.039950 11 12 13 14 15 11 H 0.000000 12 H 4.775034 0.000000 13 C 2.194914 3.498848 0.000000 14 H 2.513099 4.189808 1.094156 0.000000 15 H 2.500632 4.174036 1.094123 1.757841 0.000000 16 C 3.498849 2.194914 1.554815 2.203788 2.198642 17 H 4.189799 2.513097 2.203787 2.353657 2.931817 18 H 4.174045 2.500634 2.198642 2.931808 2.339135 19 C 3.935645 3.935669 3.281397 2.860893 4.347750 20 H 4.090159 4.090197 2.964020 2.329212 3.931079 21 H 4.810773 4.810791 4.346488 3.820094 5.395679 22 O 4.336717 2.802847 3.495858 3.488228 4.570419 23 O 2.802844 4.336734 2.941994 2.601915 3.940090 16 17 18 19 20 16 C 0.000000 17 H 1.094155 0.000000 18 H 1.094124 1.757842 0.000000 19 C 3.281401 2.860885 4.347753 0.000000 20 H 2.964032 2.329224 3.931086 1.101061 0.000000 21 H 4.346490 3.820082 5.395677 1.095570 1.793613 22 O 2.941964 2.601861 3.940060 1.413088 2.072718 23 O 3.495883 3.488243 4.570446 1.413085 2.072722 21 22 23 21 H 0.000000 22 O 2.050339 0.000000 23 O 2.050333 2.293438 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020086 -0.669416 -0.666029 2 6 0 -0.796069 -1.294982 -0.027761 3 6 0 -0.796055 1.294984 -0.027713 4 6 0 -2.020081 0.669455 -0.666003 5 1 0 -2.825780 -1.278565 -1.069038 6 1 0 -2.825770 1.278625 -1.068989 7 6 0 0.425737 -0.775995 -0.827477 8 1 0 0.398125 -1.184196 -1.841259 9 6 0 0.425739 0.776016 -0.827456 10 1 0 0.398111 1.184247 -1.841225 11 1 0 -0.821431 2.387519 -0.052605 12 1 0 -0.821458 -2.387515 -0.052695 13 6 0 -0.695306 0.777381 1.433731 14 1 0 0.215272 1.176792 1.890344 15 1 0 -1.538456 1.169532 2.010291 16 6 0 -0.695309 -0.777434 1.433702 17 1 0 0.215275 -1.176865 1.890285 18 1 0 -1.538452 -1.169603 2.010260 19 6 0 2.286661 -0.000003 0.306295 20 1 0 2.164761 -0.000009 1.400588 21 1 0 3.353628 -0.000006 0.057591 22 8 0 1.683417 -1.146719 -0.257582 23 8 0 1.683432 1.146719 -0.257578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115678 1.1830261 1.0837433 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 677.1224168577 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000695 -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=164757868. 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) = -500.584850525 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 0.000026861 0.001068300 0.000234205 2 6 0.001110047 -0.000595313 -0.000412674 3 6 0.001110502 0.000594963 -0.000412393 4 6 0.000026417 -0.001068426 0.000234091 5 1 -0.000188400 -0.000434855 0.000045470 6 1 -0.000188478 0.000434783 0.000045467 7 6 -0.000807987 0.001273158 0.000978724 8 1 -0.000136309 0.000281366 -0.000623075 9 6 -0.000808317 -0.001272743 0.000978357 10 1 -0.000136486 -0.000281221 -0.000623341 11 1 -0.000148783 -0.000603864 0.000172713 12 1 -0.000149043 0.000603990 0.000172722 13 6 0.000142687 0.000262055 -0.000116025 14 1 -0.000333183 -0.000114096 0.000193683 15 1 0.000317037 0.000007492 0.000061088 16 6 0.000142839 -0.000262226 -0.000116167 17 1 -0.000333392 0.000114203 0.000194284 18 1 0.000317075 -0.000007365 0.000060662 19 6 -0.000279126 0.000000942 -0.000580785 20 1 0.000037864 -0.000000307 0.000822436 21 1 -0.000830997 0.000000252 0.000008716 22 8 0.000554162 -0.001251791 -0.000659393 23 8 0.000555009 0.001250704 -0.000658766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273158 RMS 0.000561638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835584 RMS 0.000281719 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=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5501D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01279 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 --- 0.05201 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08455 0.08765 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14976 0.15985 Eigenvalues --- 0.16309 0.19024 0.20783 0.23680 0.24185 Eigenvalues --- 0.25476 0.25785 0.27278 0.27766 0.27806 Eigenvalues --- 0.30069 0.32621 0.32905 0.32940 0.32942 Eigenvalues --- 0.33111 0.33158 0.33253 0.33287 0.33743 Eigenvalues --- 0.34292 0.35730 0.36093 0.36216 0.36757 Eigenvalues --- 0.38168 0.39335 0.51235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63615924D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02901 -0.02901 Iteration 1 RMS(Cart)= 0.00482611 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00001022 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 2.86400 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R2 2.53010 0.00053 0.00013 0.00128 0.00140 2.53150 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R4 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R5 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R6 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R7 2.86400 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R8 2.92859 0.00082 -0.00002 0.00295 0.00292 2.93151 R9 2.06568 0.00060 -0.00002 0.00159 0.00156 2.06725 R10 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R11 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R12 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R13 2.93288 0.00083 0.00014 0.00308 0.00322 2.93609 R14 2.70170 -0.00042 -0.00043 -0.00194 -0.00237 2.69933 R15 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R16 2.70170 -0.00042 -0.00043 -0.00193 -0.00237 2.69933 R17 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06856 R18 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R20 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R21 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R22 2.08070 0.00082 0.00021 0.00280 0.00301 2.08372 R23 2.07033 0.00081 0.00012 0.00256 0.00268 2.07301 R24 2.67035 -0.00015 -0.00044 -0.00138 -0.00182 2.66853 R25 2.67034 -0.00015 -0.00044 -0.00137 -0.00181 2.66853 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.12142 0.00024 0.00025 0.00223 0.00247 2.12390 A3 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A4 1.85582 0.00005 -0.00014 0.00011 -0.00004 1.85579 A5 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A6 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88542 A7 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A8 1.89940 0.00021 -0.00002 0.00139 0.00136 1.90076 A9 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A10 1.85582 0.00005 -0.00014 0.00011 -0.00003 1.85578 A11 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A12 1.88707 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A13 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A14 1.89941 0.00021 -0.00002 0.00138 0.00136 1.90077 A15 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A16 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A18 2.12143 0.00024 0.00025 0.00223 0.00247 2.12390 A19 1.91089 -0.00011 -0.00005 -0.00089 -0.00095 1.90994 A20 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A21 1.98341 0.00070 -0.00010 0.00577 0.00567 1.98908 A22 1.95347 0.00017 -0.00019 -0.00117 -0.00137 1.95211 A23 1.87030 -0.00020 0.00037 -0.00149 -0.00112 1.86919 A24 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A25 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A26 1.91088 -0.00011 -0.00005 -0.00089 -0.00094 1.90994 A27 1.98342 0.00070 -0.00010 0.00576 0.00567 1.98909 A28 1.95347 0.00017 -0.00019 -0.00118 -0.00137 1.95211 A29 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83129 A30 1.87030 -0.00020 0.00037 -0.00149 -0.00111 1.86918 A31 1.90170 0.00002 -0.00013 0.00080 0.00067 1.90237 A32 1.90319 -0.00006 0.00014 -0.00097 -0.00083 1.90236 A33 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A34 1.86562 0.00006 0.00014 0.00103 0.00117 1.86679 A35 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94468 A36 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A37 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A38 1.90170 0.00003 -0.00013 0.00081 0.00067 1.90237 A39 1.90319 -0.00006 0.00014 -0.00097 -0.00084 1.90236 A40 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94468 A41 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A42 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A43 1.91074 -0.00014 -0.00088 -0.00280 -0.00368 1.90706 A44 1.92764 0.00015 0.00018 0.00036 0.00053 1.92817 A45 1.92765 0.00015 0.00018 0.00035 0.00053 1.92818 A46 1.90198 0.00033 0.00020 0.00258 0.00278 1.90476 A47 1.90198 0.00033 0.00020 0.00258 0.00278 1.90476 A48 1.89343 -0.00081 0.00014 -0.00299 -0.00284 1.89058 A49 1.90094 0.00084 -0.00006 0.00365 0.00360 1.90453 A50 1.90094 0.00084 -0.00006 0.00365 0.00360 1.90453 D1 -1.02875 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D2 -3.13134 -0.00011 -0.00002 -0.00117 -0.00119 -3.13253 D3 1.00850 0.00004 -0.00010 0.00053 0.00043 1.00893 D4 2.12924 -0.00009 0.00016 -0.00150 -0.00135 2.12789 D5 0.02666 -0.00008 0.00015 -0.00236 -0.00221 0.02444 D6 -2.11669 0.00007 0.00007 -0.00066 -0.00060 -2.11728 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12472 0.00002 0.00017 -0.00128 -0.00111 -3.12583 D9 3.12472 -0.00002 -0.00017 0.00127 0.00110 3.12583 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17283 -0.00005 0.00023 0.00215 0.00238 -1.17045 D12 0.97569 -0.00001 -0.00002 -0.00022 -0.00024 0.97545 D13 3.01996 -0.00018 -0.00015 0.00088 0.00073 3.02069 D14 0.95924 0.00010 0.00028 0.00445 0.00473 0.96397 D15 3.10776 0.00013 0.00003 0.00208 0.00211 3.10987 D16 -1.13116 -0.00004 -0.00010 0.00319 0.00308 -1.12807 D17 3.08137 0.00011 0.00029 0.00336 0.00365 3.08502 D18 -1.05330 0.00015 0.00005 0.00099 0.00103 -1.05227 D19 0.99096 -0.00002 -0.00008 0.00209 0.00201 0.99297 D20 -0.95669 -0.00004 0.00012 -0.00041 -0.00029 -0.95699 D21 -3.08697 -0.00004 0.00033 -0.00154 -0.00121 -3.08817 D22 1.16578 -0.00009 0.00016 -0.00267 -0.00251 1.16327 D23 1.05214 0.00000 -0.00005 -0.00045 -0.00050 1.05164 D24 -1.07813 0.00000 0.00016 -0.00157 -0.00142 -1.07955 D25 -3.10857 -0.00005 -0.00001 -0.00271 -0.00272 -3.11129 D26 -3.11848 -0.00002 -0.00001 -0.00084 -0.00086 -3.11933 D27 1.03443 -0.00001 0.00020 -0.00197 -0.00177 1.03266 D28 -0.99600 -0.00006 0.00003 -0.00310 -0.00308 -0.99908 D29 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D30 -2.12924 0.00009 -0.00016 0.00150 0.00135 -2.12789 D31 3.13133 0.00011 0.00002 0.00118 0.00120 3.13253 D32 -0.02666 0.00008 -0.00015 0.00236 0.00221 -0.02444 D33 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D34 2.11668 -0.00007 -0.00007 0.00067 0.00060 2.11728 D35 -0.97571 0.00001 0.00002 0.00023 0.00025 -0.97546 D36 1.17281 0.00005 -0.00023 -0.00214 -0.00237 1.17044 D37 -3.01998 0.00018 0.00015 -0.00087 -0.00072 -3.02070 D38 -3.10778 -0.00013 -0.00003 -0.00207 -0.00210 -3.10988 D39 -0.95926 -0.00010 -0.00027 -0.00444 -0.00472 -0.96398 D40 1.13114 0.00004 0.00010 -0.00317 -0.00307 1.12807 D41 1.05328 -0.00015 -0.00005 -0.00098 -0.00102 1.05226 D42 -3.08139 -0.00011 -0.00029 -0.00335 -0.00364 -3.08502 D43 -0.99099 0.00002 0.00009 -0.00208 -0.00199 -0.99298 D44 3.08698 0.00004 -0.00033 0.00152 0.00119 3.08818 D45 -1.16577 0.00009 -0.00016 0.00266 0.00250 -1.16326 D46 0.95670 0.00004 -0.00012 0.00040 0.00029 0.95699 D47 1.07815 0.00000 -0.00016 0.00156 0.00140 1.07955 D48 3.10858 0.00005 0.00001 0.00270 0.00271 3.11129 D49 -1.05213 0.00000 0.00005 0.00044 0.00049 -1.05164 D50 -1.03442 0.00001 -0.00020 0.00195 0.00176 -1.03266 D51 0.99602 0.00006 -0.00003 0.00309 0.00307 0.99908 D52 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -2.12311 0.00013 0.00016 0.00224 0.00241 -2.12070 D55 2.13659 0.00052 -0.00014 0.00558 0.00544 2.14203 D56 2.12314 -0.00013 -0.00017 -0.00226 -0.00243 2.12071 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D58 -2.02346 0.00038 -0.00031 0.00333 0.00302 -2.02045 D59 -2.13656 -0.00052 0.00014 -0.00560 -0.00545 -2.14202 D60 2.02350 -0.00038 0.00031 -0.00335 -0.00304 2.02046 D61 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 -1.89056 0.00006 0.00024 -0.00255 -0.00231 -1.89287 D63 2.27934 -0.00010 0.00010 -0.00399 -0.00389 2.27545 D64 0.19926 0.00000 0.00018 -0.00106 -0.00088 0.19838 D65 1.89053 -0.00006 -0.00024 0.00256 0.00232 1.89285 D66 -0.19930 0.00000 -0.00018 0.00108 0.00090 -0.19840 D67 -2.27937 0.00010 -0.00010 0.00401 0.00391 -2.27547 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10441 0.00005 -0.00022 0.00146 0.00123 2.10565 D70 -2.10176 0.00005 -0.00016 0.00195 0.00179 -2.09997 D71 -2.10444 -0.00005 0.00022 -0.00144 -0.00122 -2.10565 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.07700 0.00000 0.00007 0.00050 0.00057 2.07757 D74 2.10174 -0.00005 0.00016 -0.00193 -0.00177 2.09996 D75 -2.07703 0.00000 -0.00007 -0.00048 -0.00054 -2.07757 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.78167 -0.00009 0.00006 0.00113 0.00120 1.78287 D78 -2.40193 0.00004 -0.00078 -0.00047 -0.00125 -2.40318 D79 -0.33332 0.00015 -0.00035 0.00238 0.00203 -0.33129 D80 -1.78165 0.00009 -0.00006 -0.00114 -0.00121 -1.78286 D81 2.40195 -0.00004 0.00078 0.00046 0.00124 2.40319 D82 0.33333 -0.00015 0.00035 -0.00239 -0.00204 0.33129 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027674 0.001800 NO RMS Displacement 0.004823 0.001200 NO Predicted change in Energy=-3.112139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013465 0.669765 -0.665952 2 6 0 0.791780 1.295681 -0.025167 3 6 0 0.791765 -1.295689 -0.025044 4 6 0 2.013457 -0.669848 -0.665888 5 1 0 2.818960 1.276023 -1.072426 6 1 0 2.818945 -1.276153 -1.072305 7 6 0 -0.433306 0.776821 -0.822944 8 1 0 -0.405560 1.183969 -1.838204 9 6 0 -0.433312 -0.776892 -0.822873 10 1 0 -0.405563 -1.184134 -1.838095 11 1 0 0.816072 -2.389117 -0.048074 12 1 0 0.816099 2.389106 -0.048302 13 6 0 0.696784 -0.777317 1.436993 14 1 0 -0.211750 -1.177085 1.898493 15 1 0 1.543977 -1.167953 2.009230 16 6 0 0.696791 0.777449 1.436919 17 1 0 -0.211741 1.177270 1.898376 18 1 0 1.543987 1.168132 2.009121 19 6 0 -2.299481 0.000022 0.303997 20 1 0 -2.183185 0.000068 1.400503 21 1 0 -3.367432 0.000018 0.053270 22 8 0 -1.692258 1.144762 -0.257211 23 8 0 -1.692274 -1.144769 -0.257119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514889 0.000000 3 C 2.401317 2.591369 0.000000 4 C 1.339613 2.401317 1.514890 0.000000 5 H 1.087010 2.281796 3.438056 2.144882 0.000000 6 H 2.144882 3.438055 2.281797 1.087010 2.552176 7 C 2.454138 1.551289 2.536285 2.846782 3.299800 8 H 2.736835 2.175594 3.296945 3.265365 3.315483 9 C 2.846781 2.536286 1.551289 2.454136 3.854090 10 H 3.265357 3.296941 2.175591 2.736827 4.127490 11 H 3.342496 3.684949 1.093941 2.184333 4.300477 12 H 2.184333 1.093941 3.684949 3.342496 2.509828 13 C 2.872294 2.538554 1.554118 2.483403 3.875180 14 H 3.865077 3.289698 2.172810 3.432913 4.901969 15 H 3.279363 3.282387 2.172650 2.761300 4.134634 16 C 2.483404 1.554118 2.538554 2.872295 3.324002 17 H 3.432912 2.172808 3.289695 3.865075 4.245064 18 H 2.761303 2.172651 3.282388 3.279367 3.336634 19 C 4.471114 3.367933 3.367928 4.471112 5.451711 20 H 4.725526 3.544230 3.544220 4.725523 5.724062 21 H 5.469908 4.357057 4.357053 5.469907 6.416138 22 O 3.758334 2.499413 3.489996 4.146342 4.586163 23 O 4.146345 3.490003 2.499417 3.758335 5.184225 6 7 8 9 10 6 H 0.000000 7 C 3.854092 0.000000 8 H 4.127498 1.094209 0.000000 9 C 3.299797 1.553714 2.208313 0.000000 10 H 3.315473 2.208313 2.368103 1.094208 0.000000 11 H 2.509828 3.490635 4.178982 2.181867 2.479627 12 H 4.300477 2.181867 2.479629 3.490636 4.178979 13 C 3.324001 2.966440 3.973503 2.526680 3.479493 14 H 4.245064 3.357537 4.424370 2.759543 3.741618 15 H 3.336631 3.963963 4.912737 3.476120 4.313106 16 C 3.875181 2.526678 3.479493 2.966441 3.973501 17 H 4.901968 2.759535 3.741610 3.357535 4.424366 18 H 4.134638 3.476119 4.313108 3.963965 4.912736 19 C 5.451708 2.314308 3.094784 2.314307 3.094787 20 H 5.724057 2.934133 3.879535 2.934131 3.879535 21 H 6.416136 3.159157 3.708382 3.159157 3.708389 22 O 5.184223 1.428424 2.038790 2.365941 3.094921 23 O 4.586162 2.365939 3.094912 1.428424 2.038788 11 12 13 14 15 11 H 0.000000 12 H 4.778223 0.000000 13 C 2.194893 3.499510 0.000000 14 H 2.512880 4.190967 1.094637 0.000000 15 H 2.500717 4.173238 1.094435 1.759240 0.000000 16 C 3.499511 2.194893 1.554766 2.204246 2.197693 17 H 4.190965 2.512879 2.204246 2.354355 2.931707 18 H 4.173239 2.500718 2.197692 2.931704 2.336085 19 C 3.941905 3.941913 3.296291 2.878649 4.363961 20 H 4.099039 4.099054 2.983266 2.349518 3.953044 21 H 4.818708 4.818713 4.363117 3.840410 5.414044 22 O 4.338636 2.807827 3.503175 3.497133 4.578059 23 O 2.807828 4.338642 2.951717 2.615274 3.950974 16 17 18 19 20 16 C 0.000000 17 H 1.094637 0.000000 18 H 1.094435 1.759241 0.000000 19 C 3.296293 2.878648 4.363963 0.000000 20 H 2.983271 2.349526 3.953049 1.102656 0.000000 21 H 4.363118 3.840407 5.414044 1.096989 1.793733 22 O 2.951703 2.615252 3.950960 1.412128 2.073488 23 O 3.503187 3.497143 4.578071 1.412126 2.073490 21 22 23 21 H 0.000000 22 O 2.052571 0.000000 23 O 2.052568 2.289532 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017709 -0.669798 -0.672288 2 6 0 -0.797513 -1.295684 -0.028642 3 6 0 -0.797508 1.295685 -0.028620 4 6 0 -2.017706 0.669815 -0.672276 5 1 0 -2.822255 -1.276074 -1.080607 6 1 0 -2.822250 1.276102 -1.080586 7 6 0 0.429421 -0.776852 -0.823592 8 1 0 0.404035 -1.184039 -1.838898 9 6 0 0.429422 0.776862 -0.823581 10 1 0 0.404029 1.184064 -1.838881 11 1 0 -0.821765 2.389112 -0.051749 12 1 0 -0.821775 -2.389110 -0.051791 13 6 0 -0.705921 0.777371 1.433654 14 1 0 0.201538 1.177160 1.897248 15 1 0 -1.554442 1.168026 2.003906 16 6 0 -0.705922 -0.777395 1.433641 17 1 0 0.201537 -1.177195 1.897223 18 1 0 -1.554443 -1.168058 2.003888 19 6 0 2.292970 -0.000002 0.307651 20 1 0 2.174127 -0.000005 1.403884 21 1 0 3.361501 -0.000003 0.059405 22 8 0 1.687056 -1.144766 -0.254922 23 8 0 1.687064 1.144766 -0.254919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116143 1.1797059 1.0812237 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 676.7339534945 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 0.001515 -0.000001 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=164757868. 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) = -500.584876165 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 -0.000078169 -0.000006445 0.000005760 2 6 0.000164142 -0.000129222 -0.000055137 3 6 0.000164361 0.000129048 -0.000055162 4 6 -0.000078197 0.000006399 0.000005856 5 1 -0.000060791 -0.000054229 0.000022109 6 1 -0.000060793 0.000054217 0.000022147 7 6 -0.000172811 0.000357089 0.000056574 8 1 0.000000292 0.000108918 -0.000044129 9 6 -0.000173144 -0.000356837 0.000056307 10 1 0.000000282 -0.000108787 -0.000044232 11 1 -0.000027903 -0.000069057 0.000038233 12 1 -0.000027897 0.000069092 0.000038188 13 6 -0.000080735 0.000174658 -0.000141483 14 1 -0.000135168 -0.000009422 0.000079063 15 1 0.000028046 -0.000071837 0.000015396 16 6 -0.000080537 -0.000174746 -0.000141641 17 1 -0.000135180 0.000009418 0.000079260 18 1 0.000028041 0.000071949 0.000015373 19 6 -0.000053000 0.000000459 0.000595529 20 1 0.000147170 -0.000000173 0.000008397 21 1 0.000117422 0.000000111 -0.000265239 22 8 0.000257082 0.000254183 -0.000145822 23 8 0.000257488 -0.000254787 -0.000145346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595529 RMS 0.000143764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328243 RMS 0.000089259 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= -2.56D-05 DEPred=-3.11D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6360D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05730 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08127 Eigenvalues --- 0.08173 0.08872 0.09506 0.10261 0.10294 Eigenvalues --- 0.11818 0.11996 0.12223 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21034 0.23981 0.24197 Eigenvalues --- 0.25492 0.25788 0.27743 0.27808 0.28331 Eigenvalues --- 0.30263 0.32551 0.32905 0.32942 0.32946 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33881 0.35269 0.36084 0.36216 0.36236 Eigenvalues --- 0.38290 0.39338 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82813801D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84428 0.16876 -0.01305 Iteration 1 RMS(Cart)= 0.00206421 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R7 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R8 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R11 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R12 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R13 2.93609 0.00033 -0.00044 0.00217 0.00173 2.93783 R14 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R15 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R16 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R17 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R23 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07299 R24 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R25 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85621 A5 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A6 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A7 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90076 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A9 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A11 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A12 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A13 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90077 -0.00011 -0.00022 -0.00088 -0.00111 1.89966 A15 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A18 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A19 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A21 1.98908 -0.00018 -0.00093 -0.00030 -0.00122 1.98786 A22 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A23 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86950 A24 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A27 1.98909 -0.00018 -0.00093 -0.00030 -0.00123 1.98786 A28 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A29 1.83129 0.00009 0.00025 -0.00040 -0.00016 1.83114 A30 1.86918 0.00005 0.00034 -0.00002 0.00032 1.86950 A31 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A32 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86679 0.00000 -0.00012 0.00008 -0.00003 1.86676 A35 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A36 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90237 0.00002 -0.00016 0.00038 0.00021 1.90258 A39 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A40 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A41 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A42 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A43 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 A44 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A45 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A46 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A47 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90357 A48 1.89058 0.00017 0.00051 -0.00056 -0.00006 1.89053 A49 1.90453 -0.00019 -0.00059 0.00034 -0.00025 1.90429 A50 1.90453 -0.00019 -0.00059 0.00034 -0.00025 1.90429 D1 -1.02908 0.00000 0.00005 0.00000 0.00004 -1.02903 D2 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D3 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D4 2.12789 0.00003 0.00028 -0.00051 -0.00023 2.12766 D5 0.02444 -0.00001 0.00041 -0.00108 -0.00066 0.02378 D6 -2.11728 -0.00006 0.00012 -0.00109 -0.00096 -2.11825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12583 0.00003 0.00025 -0.00053 -0.00029 -3.12611 D9 3.12583 -0.00003 -0.00025 0.00053 0.00029 3.12611 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17045 -0.00006 -0.00027 -0.00126 -0.00153 -1.17198 D12 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97520 D13 3.02069 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D14 0.96397 0.00000 -0.00061 -0.00014 -0.00076 0.96322 D15 3.10987 0.00003 -0.00032 0.00083 0.00052 3.11039 D16 -1.12807 0.00001 -0.00053 -0.00010 -0.00063 -1.12870 D17 3.08502 -0.00008 -0.00044 -0.00155 -0.00199 3.08303 D18 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05298 D19 0.99297 -0.00006 -0.00035 -0.00151 -0.00186 0.99111 D20 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D21 -3.08817 0.00005 0.00034 0.00054 0.00087 -3.08730 D22 1.16327 0.00006 0.00046 0.00051 0.00098 1.16424 D23 1.05164 0.00008 0.00006 0.00088 0.00093 1.05257 D24 -1.07955 0.00006 0.00029 0.00087 0.00116 -1.07839 D25 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11003 D26 -3.11933 0.00000 0.00013 -0.00027 -0.00015 -3.11948 D27 1.03266 -0.00002 0.00036 -0.00028 0.00008 1.03274 D28 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D29 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D30 -2.12789 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D31 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D32 -0.02444 0.00001 -0.00041 0.00108 0.00066 -0.02378 D33 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D34 2.11728 0.00006 -0.00012 0.00109 0.00096 2.11825 D35 -0.97546 0.00003 -0.00003 0.00029 0.00026 -0.97520 D36 1.17044 0.00006 0.00027 0.00127 0.00153 1.17197 D37 -3.02070 0.00005 0.00018 0.00122 0.00140 -3.01930 D38 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D39 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D40 1.12807 -0.00001 0.00052 0.00010 0.00063 1.12870 D41 1.05226 0.00005 0.00014 0.00058 0.00072 1.05298 D42 -3.08502 0.00008 0.00044 0.00156 0.00199 -3.08303 D43 -0.99298 0.00006 0.00035 0.00151 0.00186 -0.99112 D44 3.08818 -0.00005 -0.00033 -0.00054 -0.00088 3.08730 D45 -1.16326 -0.00006 -0.00046 -0.00052 -0.00098 -1.16424 D46 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D47 1.07955 -0.00006 -0.00029 -0.00087 -0.00116 1.07839 D48 3.11129 -0.00006 -0.00042 -0.00085 -0.00126 3.11003 D49 -1.05164 -0.00008 -0.00005 -0.00088 -0.00093 -1.05257 D50 -1.03266 0.00002 -0.00036 0.00028 -0.00008 -1.03274 D51 0.99908 0.00001 -0.00049 0.00030 -0.00019 0.99890 D52 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12070 -0.00006 -0.00030 -0.00064 -0.00094 -2.12164 D55 2.14203 -0.00017 -0.00091 -0.00079 -0.00170 2.14033 D56 2.12071 0.00006 0.00030 0.00063 0.00093 2.12165 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02045 -0.00011 -0.00061 -0.00015 -0.00076 -2.02121 D59 -2.14202 0.00017 0.00091 0.00078 0.00169 -2.14032 D60 2.02046 0.00011 0.00061 0.00015 0.00076 2.02122 D61 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D62 -1.89287 0.00010 0.00047 0.00199 0.00245 -1.89041 D63 2.27545 0.00010 0.00065 0.00187 0.00252 2.27797 D64 0.19838 0.00003 0.00022 0.00112 0.00134 0.19973 D65 1.89285 -0.00010 -0.00047 -0.00198 -0.00245 1.89040 D66 -0.19840 -0.00003 -0.00022 -0.00111 -0.00133 -0.19974 D67 -2.27547 -0.00010 -0.00065 -0.00186 -0.00251 -2.27798 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10565 0.00004 -0.00029 0.00040 0.00011 2.10575 D70 -2.09997 0.00004 -0.00035 0.00045 0.00010 -2.09987 D71 -2.10565 -0.00004 0.00029 -0.00039 -0.00010 -2.10576 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07756 D74 2.09996 -0.00004 0.00035 -0.00044 -0.00010 2.09987 D75 -2.07757 0.00001 0.00005 -0.00004 0.00001 -2.07756 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.78287 -0.00003 -0.00016 -0.00153 -0.00168 1.78118 D78 -2.40318 0.00011 -0.00016 0.00000 -0.00016 -2.40334 D79 -0.33129 -0.00008 -0.00047 -0.00182 -0.00229 -0.33358 D80 -1.78286 0.00003 0.00016 0.00152 0.00168 -1.78118 D81 2.40319 -0.00011 0.00016 0.00000 0.00016 2.40335 D82 0.33129 0.00008 0.00047 0.00182 0.00229 0.33358 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012581 0.001800 NO RMS Displacement 0.002065 0.001200 NO Predicted change in Energy=-3.882829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013838 0.669720 -0.665751 2 6 0 0.791939 1.295709 -0.025961 3 6 0 0.791925 -1.295718 -0.025838 4 6 0 2.013831 -0.669802 -0.665687 5 1 0 2.819541 1.275688 -1.071901 6 1 0 2.819527 -1.275817 -1.071779 7 6 0 -0.432933 0.777280 -0.824073 8 1 0 -0.405869 1.185464 -1.839108 9 6 0 -0.432940 -0.777352 -0.824001 10 1 0 -0.405874 -1.185630 -1.838998 11 1 0 0.816098 -2.389292 -0.048328 12 1 0 0.816122 2.389281 -0.048555 13 6 0 0.694424 -0.777239 1.435937 14 1 0 -0.215171 -1.176750 1.896119 15 1 0 1.540626 -1.168304 2.009517 16 6 0 0.694432 0.777371 1.435863 17 1 0 -0.215160 1.176934 1.896006 18 1 0 1.540638 1.168481 2.009406 19 6 0 -2.296128 0.000023 0.306897 20 1 0 -2.176527 0.000071 1.403139 21 1 0 -3.364406 0.000018 0.057601 22 8 0 -1.690849 1.144922 -0.256654 23 8 0 -1.690863 -1.144930 -0.256556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401147 1.514672 0.000000 5 H 1.086881 2.281569 3.437673 2.144553 0.000000 6 H 2.144553 3.437673 2.281570 1.086881 2.551505 7 C 2.454246 1.551149 2.536687 2.847067 3.299760 8 H 2.738200 2.175867 3.298321 3.267089 3.316627 9 C 2.847066 2.536687 1.551149 2.454245 3.854226 10 H 3.267084 3.298318 2.175866 2.738194 4.129143 11 H 3.342656 3.685148 1.094072 2.184569 4.300414 12 H 2.184569 1.094072 3.685148 3.342656 2.510182 13 C 2.872567 2.538459 1.554063 2.483788 3.875549 14 H 3.865373 3.289638 2.173089 3.433409 4.902353 15 H 3.280140 3.282539 2.172431 2.762091 4.135680 16 C 2.483789 1.554063 2.538458 2.872567 3.324648 17 H 3.433409 2.173088 3.289637 3.865373 4.245895 18 H 2.762091 2.172431 3.282539 3.280141 3.337894 19 C 4.468819 3.365376 3.365372 4.468818 5.449630 20 H 4.721006 3.540169 3.540163 4.721003 5.719590 21 H 5.467838 4.354424 4.354422 5.467837 6.414383 22 O 3.757378 2.498038 3.489151 4.145502 4.585340 23 O 4.145504 3.489155 2.498040 3.757378 5.183427 6 7 8 9 10 6 H 0.000000 7 C 3.854227 0.000000 8 H 4.129149 1.094368 0.000000 9 C 3.299758 1.554632 2.209936 0.000000 10 H 3.316621 2.209937 2.371093 1.094368 0.000000 11 H 2.510181 3.491280 4.180786 2.181769 2.479620 12 H 4.300414 2.181769 2.479621 3.491280 4.180783 13 C 3.324648 2.965655 3.973508 2.525524 3.478885 14 H 4.245896 3.356352 4.423611 2.757897 3.739993 15 H 3.337894 3.963517 4.913346 3.475145 4.312798 16 C 3.875549 2.525523 3.478885 2.965657 3.973507 17 H 4.902353 2.757894 3.739989 3.356353 4.423611 18 H 4.135681 3.475144 4.312799 3.963518 4.913345 19 C 5.449628 2.314026 3.095753 2.314025 3.095755 20 H 5.719587 2.933368 3.879762 2.933366 3.879762 21 H 6.414381 3.158325 3.708872 3.158326 3.708876 22 O 5.183426 1.428103 2.038867 2.366296 3.096199 23 O 4.585340 2.366295 3.096193 1.428103 2.038866 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194666 3.499339 0.000000 14 H 2.512896 4.190691 1.094869 0.000000 15 H 2.500095 4.173364 1.094524 1.759475 0.000000 16 C 3.499339 2.194666 1.554610 2.204042 2.197902 17 H 4.190691 2.512895 2.204041 2.353684 2.931861 18 H 4.173365 2.500096 2.197902 2.931860 2.336785 19 C 3.939665 3.939670 3.289721 2.870679 4.357130 20 H 4.095316 4.095325 2.974499 2.339840 3.943351 21 H 4.816289 4.816291 4.356380 3.831790 5.406875 22 O 4.338070 2.806535 3.499871 3.493167 4.574820 23 O 2.806536 4.338074 2.947766 2.610113 3.946917 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759476 0.000000 19 C 3.289723 2.870682 4.357132 0.000000 20 H 2.974503 2.339848 3.943356 1.102747 0.000000 21 H 4.356381 3.831791 5.406876 1.096981 1.794863 22 O 2.947758 2.610102 3.946909 1.412355 2.074001 23 O 3.499879 3.493176 4.574828 1.412354 2.074002 21 22 23 21 H 0.000000 22 O 2.051915 0.000000 23 O 2.051913 2.289852 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018636 -0.669756 -0.669547 2 6 0 -0.797438 -1.295713 -0.028389 3 6 0 -0.797434 1.295714 -0.028375 4 6 0 -2.018634 0.669766 -0.669539 5 1 0 -2.823890 -1.275744 -1.076555 6 1 0 -2.823886 1.275761 -1.076541 7 6 0 0.428308 -0.777313 -0.825177 8 1 0 0.402359 -1.185539 -1.840224 9 6 0 0.428309 0.777319 -0.825171 10 1 0 0.402356 1.185554 -1.840214 11 1 0 -0.821586 2.389287 -0.050937 12 1 0 -0.821592 -2.389286 -0.050962 13 6 0 -0.701536 0.777298 1.433528 14 1 0 0.207552 1.176831 1.894692 15 1 0 -1.548369 1.168383 2.006162 16 6 0 -0.701538 -0.777312 1.433520 17 1 0 0.207549 -1.176853 1.894678 18 1 0 -1.548371 -1.168401 2.006150 19 6 0 2.290257 -0.000001 0.307805 20 1 0 2.169452 -0.000003 1.403915 21 1 0 3.358808 -0.000002 0.059682 22 8 0 1.685602 -1.144926 -0.256362 23 8 0 1.685607 1.144926 -0.256361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115006 1.1809880 1.0821785 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 676.8652559226 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000588 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.584879991 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069489 0.000046373 0.000038324 2 6 0.000071355 -0.000032813 -0.000026729 3 6 0.000071499 0.000032736 -0.000026779 4 6 -0.000069534 -0.000046410 0.000038353 5 1 -0.000000622 0.000008719 -0.000004520 6 1 -0.000000613 -0.000008717 -0.000004507 7 6 -0.000053248 0.000088230 -0.000019767 8 1 -0.000019377 -0.000013892 0.000027380 9 6 -0.000053429 -0.000088109 -0.000019909 10 1 -0.000019402 0.000013958 0.000027339 11 1 -0.000000228 0.000013192 0.000003766 12 1 -0.000000206 -0.000013190 0.000003749 13 6 0.000002660 0.000059492 0.000022074 14 1 0.000043149 -0.000008708 -0.000009983 15 1 -0.000010272 -0.000010741 0.000020234 16 6 0.000002711 -0.000059500 0.000021961 17 1 0.000043156 0.000008705 -0.000009921 18 1 -0.000010269 0.000010778 0.000020243 19 6 -0.000226997 0.000000309 0.000206449 20 1 0.000059363 -0.000000080 -0.000115627 21 1 0.000093352 0.000000031 -0.000026473 22 8 0.000073088 0.000088676 -0.000082924 23 8 0.000073351 -0.000089038 -0.000082731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226997 RMS 0.000057737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109293 RMS 0.000024705 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= -3.83D-06 DEPred=-3.88D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2751D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01260 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05827 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08870 0.09283 0.10261 0.10341 Eigenvalues --- 0.11814 0.11993 0.12223 0.14567 0.15988 Eigenvalues --- 0.16321 0.19028 0.20657 0.23361 0.24195 Eigenvalues --- 0.25472 0.25787 0.27740 0.27808 0.28788 Eigenvalues --- 0.29797 0.32401 0.32905 0.32937 0.32942 Eigenvalues --- 0.33154 0.33158 0.33287 0.33355 0.33850 Eigenvalues --- 0.34713 0.35314 0.36081 0.36216 0.36698 Eigenvalues --- 0.37042 0.39334 0.51072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99078112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01409 -0.01424 -0.00776 0.00791 Iteration 1 RMS(Cart)= 0.00021403 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R14 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R23 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07274 R24 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R25 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A4 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A11 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A18 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A20 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A21 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A22 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A23 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A24 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A27 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A28 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A29 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A30 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A34 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A35 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A36 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A44 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A45 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A46 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A47 1.90357 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A49 1.90429 -0.00002 0.00001 -0.00013 -0.00012 1.90417 A50 1.90429 -0.00002 0.00001 -0.00013 -0.00012 1.90417 D1 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D2 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D3 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D4 2.12766 -0.00002 -0.00005 -0.00027 -0.00032 2.12734 D5 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D9 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17198 0.00001 -0.00008 0.00019 0.00011 -1.17187 D12 0.97520 0.00000 0.00000 0.00011 0.00011 0.97531 D13 3.01929 0.00002 0.00002 0.00015 0.00017 3.01946 D14 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D15 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D16 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D17 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D18 -1.05298 0.00001 -0.00002 0.00008 0.00006 -1.05292 D19 0.99111 0.00002 0.00000 0.00012 0.00011 0.99122 D20 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08743 D22 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16437 D23 1.05257 0.00001 0.00003 -0.00002 0.00000 1.05258 D24 -1.07839 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D25 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D28 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D29 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D30 -2.12766 0.00002 0.00005 0.00027 0.00032 -2.12734 D31 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D33 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00828 D34 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D36 1.17197 -0.00001 0.00008 -0.00019 -0.00011 1.17187 D37 -3.01930 -0.00002 -0.00002 -0.00014 -0.00016 -3.01946 D38 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D39 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D40 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D41 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05292 D42 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D43 -0.99112 -0.00002 0.00000 -0.00011 -0.00011 -0.99122 D44 3.08730 0.00001 0.00008 0.00005 0.00012 3.08743 D45 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D46 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D47 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D48 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D49 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D50 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12164 0.00000 -0.00006 -0.00002 -0.00007 -2.12172 D55 2.14033 0.00001 0.00001 0.00008 0.00010 2.14043 D56 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02121 0.00001 0.00007 0.00010 0.00017 -2.02104 D59 -2.14032 -0.00001 -0.00001 -0.00009 -0.00010 -2.14042 D60 2.02122 -0.00001 -0.00007 -0.00010 -0.00018 2.02104 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.89041 0.00001 -0.00003 0.00032 0.00029 -1.89012 D63 2.27797 0.00000 0.00001 0.00018 0.00019 2.27816 D64 0.19973 0.00000 -0.00003 0.00027 0.00024 0.19997 D65 1.89040 -0.00001 0.00003 -0.00031 -0.00028 1.89012 D66 -0.19974 0.00000 0.00003 -0.00027 -0.00024 -0.19997 D67 -2.27798 0.00000 -0.00001 -0.00017 -0.00018 -2.27816 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10575 D70 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D71 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D74 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D75 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.78118 -0.00004 -0.00004 -0.00079 -0.00083 1.78035 D78 -2.40334 0.00002 0.00021 -0.00037 -0.00016 -2.40350 D79 -0.33358 0.00001 0.00006 -0.00046 -0.00040 -0.33398 D80 -1.78118 0.00004 0.00004 0.00079 0.00083 -1.78035 D81 2.40335 -0.00002 -0.00021 0.00036 0.00015 2.40350 D82 0.33358 -0.00001 -0.00006 0.00046 0.00040 0.33398 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001285 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.319381D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,22) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,23) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1027 -DE/DX = -0.0001 ! ! R23 R(19,21) 1.097 -DE/DX = -0.0001 ! ! R24 R(19,22) 1.4124 -DE/DX = 0.0001 ! ! R25 R(19,23) 1.4124 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6976 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8866 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3532 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7394 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0649 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9316 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8426 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7442 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3531 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7394 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0649 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9316 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8427 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7443 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8866 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6976 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4535 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.524 -DE/DX = 0.0 ! ! A21 A(2,7,22) 113.8959 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9025 -DE/DX = 0.0 ! ! A23 A(8,7,22) 107.1147 -DE/DX = 0.0 ! ! A24 A(9,7,22) 104.9165 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.524 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4534 -DE/DX = 0.0 ! ! A27 A(3,9,23) 113.8961 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9025 -DE/DX = 0.0 ! ! A29 A(7,9,23) 104.9165 -DE/DX = 0.0 ! ! A30 A(10,9,23) 107.1146 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0099 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9787 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9575 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4025 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9352 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0099 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9787 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4025 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9352 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9575 -DE/DX = 0.0 ! ! A43 A(20,19,21) 109.362 -DE/DX = 0.0001 ! ! A44 A(20,19,22) 110.4963 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.4964 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.0668 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.0668 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.3191 -DE/DX = 0.0 ! ! A49 A(7,22,19) 109.1076 -DE/DX = 0.0 ! ! A50 A(9,23,19) 109.1076 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.9593 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5029 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7681 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9061 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3625 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3665 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1131 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1131 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1495 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8746 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 172.9926 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1882 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2123 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) -64.6698 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6444 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3316 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) 56.7864 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7942 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8894 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7062 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3081 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7871 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1915 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.733 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1719 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2326 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9594 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.906 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5029 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3624 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7681 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3666 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8749 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1492 -DE/DX = 0.0 ! ! D37 D(4,3,9,23) -172.9929 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2124 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1884 -DE/DX = 0.0 ! ! D40 D(11,3,9,23) 64.6695 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3313 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6446 -DE/DX = 0.0 ! ! D43 D(13,3,9,23) -56.7867 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8894 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7062 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7942 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7872 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1916 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.308 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1718 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2326 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.733 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0002 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5611 -DE/DX = 0.0 ! ! D55 D(2,7,9,23) 122.632 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5615 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0003 -DE/DX = 0.0 ! ! D58 D(8,7,9,23) -115.8067 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) -122.6315 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) 115.8073 -DE/DX = 0.0 ! ! D61 D(22,7,9,23) 0.0004 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -108.3126 -DE/DX = 0.0 ! ! D63 D(8,7,22,19) 130.5182 -DE/DX = 0.0 ! ! D64 D(9,7,22,19) 11.4434 -DE/DX = 0.0 ! ! D65 D(3,9,23,19) 108.312 -DE/DX = 0.0 ! ! D66 D(7,9,23,19) -11.444 -DE/DX = 0.0 ! ! D67 D(10,9,23,19) -130.5188 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6508 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3136 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6509 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0001 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0355 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3135 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0356 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(20,19,22,7) 102.0543 -DE/DX = 0.0 ! ! D78 D(21,19,22,7) -137.7014 -DE/DX = 0.0 ! ! D79 D(23,19,22,7) -19.1126 -DE/DX = 0.0 ! ! D80 D(20,19,23,9) -102.054 -DE/DX = 0.0 ! ! D81 D(21,19,23,9) 137.7016 -DE/DX = 0.0 ! ! D82 D(22,19,23,9) 19.1129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013838 0.669720 -0.665751 2 6 0 0.791939 1.295709 -0.025961 3 6 0 0.791925 -1.295718 -0.025838 4 6 0 2.013831 -0.669802 -0.665687 5 1 0 2.819541 1.275688 -1.071901 6 1 0 2.819527 -1.275817 -1.071779 7 6 0 -0.432933 0.777280 -0.824073 8 1 0 -0.405869 1.185464 -1.839108 9 6 0 -0.432940 -0.777352 -0.824001 10 1 0 -0.405874 -1.185630 -1.838998 11 1 0 0.816098 -2.389292 -0.048328 12 1 0 0.816122 2.389281 -0.048555 13 6 0 0.694424 -0.777239 1.435937 14 1 0 -0.215171 -1.176750 1.896119 15 1 0 1.540626 -1.168304 2.009517 16 6 0 0.694432 0.777371 1.435863 17 1 0 -0.215160 1.176934 1.896006 18 1 0 1.540638 1.168481 2.009406 19 6 0 -2.296128 0.000023 0.306897 20 1 0 -2.176527 0.000071 1.403139 21 1 0 -3.364406 0.000018 0.057601 22 8 0 -1.690849 1.144922 -0.256654 23 8 0 -1.690863 -1.144930 -0.256556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401147 1.514672 0.000000 5 H 1.086881 2.281569 3.437673 2.144553 0.000000 6 H 2.144553 3.437673 2.281570 1.086881 2.551505 7 C 2.454246 1.551149 2.536687 2.847067 3.299760 8 H 2.738200 2.175867 3.298321 3.267089 3.316627 9 C 2.847066 2.536687 1.551149 2.454245 3.854226 10 H 3.267084 3.298318 2.175866 2.738194 4.129143 11 H 3.342656 3.685148 1.094072 2.184569 4.300414 12 H 2.184569 1.094072 3.685148 3.342656 2.510182 13 C 2.872567 2.538459 1.554063 2.483788 3.875549 14 H 3.865373 3.289638 2.173089 3.433409 4.902353 15 H 3.280140 3.282539 2.172431 2.762091 4.135680 16 C 2.483789 1.554063 2.538458 2.872567 3.324648 17 H 3.433409 2.173088 3.289637 3.865373 4.245895 18 H 2.762091 2.172431 3.282539 3.280141 3.337894 19 C 4.468819 3.365376 3.365372 4.468818 5.449630 20 H 4.721006 3.540169 3.540163 4.721003 5.719590 21 H 5.467838 4.354424 4.354422 5.467837 6.414383 22 O 3.757378 2.498038 3.489151 4.145502 4.585340 23 O 4.145504 3.489155 2.498040 3.757378 5.183427 6 7 8 9 10 6 H 0.000000 7 C 3.854227 0.000000 8 H 4.129149 1.094368 0.000000 9 C 3.299758 1.554632 2.209936 0.000000 10 H 3.316621 2.209937 2.371093 1.094368 0.000000 11 H 2.510181 3.491280 4.180786 2.181769 2.479620 12 H 4.300414 2.181769 2.479621 3.491280 4.180783 13 C 3.324648 2.965655 3.973508 2.525524 3.478885 14 H 4.245896 3.356352 4.423611 2.757897 3.739993 15 H 3.337894 3.963517 4.913346 3.475145 4.312798 16 C 3.875549 2.525523 3.478885 2.965657 3.973507 17 H 4.902353 2.757894 3.739989 3.356353 4.423611 18 H 4.135681 3.475144 4.312799 3.963518 4.913345 19 C 5.449628 2.314026 3.095753 2.314025 3.095755 20 H 5.719587 2.933368 3.879762 2.933366 3.879762 21 H 6.414381 3.158325 3.708872 3.158326 3.708876 22 O 5.183426 1.428103 2.038867 2.366296 3.096199 23 O 4.585340 2.366295 3.096193 1.428103 2.038866 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194666 3.499339 0.000000 14 H 2.512896 4.190691 1.094869 0.000000 15 H 2.500095 4.173364 1.094524 1.759475 0.000000 16 C 3.499339 2.194666 1.554610 2.204042 2.197902 17 H 4.190691 2.512895 2.204041 2.353684 2.931861 18 H 4.173365 2.500096 2.197902 2.931860 2.336785 19 C 3.939665 3.939670 3.289721 2.870679 4.357130 20 H 4.095316 4.095325 2.974499 2.339840 3.943351 21 H 4.816289 4.816291 4.356380 3.831790 5.406875 22 O 4.338070 2.806535 3.499871 3.493167 4.574820 23 O 2.806536 4.338074 2.947766 2.610113 3.946917 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759476 0.000000 19 C 3.289723 2.870682 4.357132 0.000000 20 H 2.974503 2.339848 3.943356 1.102747 0.000000 21 H 4.356381 3.831791 5.406876 1.096981 1.794863 22 O 2.947758 2.610102 3.946909 1.412355 2.074001 23 O 3.499879 3.493176 4.574828 1.412354 2.074002 21 22 23 21 H 0.000000 22 O 2.051915 0.000000 23 O 2.051913 2.289852 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018636 -0.669756 -0.669547 2 6 0 -0.797438 -1.295713 -0.028389 3 6 0 -0.797434 1.295714 -0.028375 4 6 0 -2.018634 0.669766 -0.669539 5 1 0 -2.823890 -1.275744 -1.076555 6 1 0 -2.823886 1.275761 -1.076541 7 6 0 0.428308 -0.777313 -0.825177 8 1 0 0.402359 -1.185539 -1.840224 9 6 0 0.428309 0.777319 -0.825171 10 1 0 0.402356 1.185554 -1.840214 11 1 0 -0.821586 2.389287 -0.050937 12 1 0 -0.821592 -2.389286 -0.050962 13 6 0 -0.701536 0.777298 1.433528 14 1 0 0.207552 1.176831 1.894692 15 1 0 -1.548369 1.168383 2.006162 16 6 0 -0.701538 -0.777312 1.433520 17 1 0 0.207549 -1.176853 1.894678 18 1 0 -1.548371 -1.168401 2.006150 19 6 0 2.290257 -0.000001 0.307805 20 1 0 2.169452 -0.000003 1.403915 21 1 0 3.358808 -0.000002 0.059682 22 8 0 1.685602 -1.144926 -0.256362 23 8 0 1.685607 1.144926 -0.256361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115006 1.1809880 1.0821785 ********************************************************************** 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 -- -10.18239 -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 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16005 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39221 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44114 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15594 4.01865 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978398 0.345815 -0.051474 0.654521 0.366283 -0.047069 2 C 0.345815 5.070551 0.009580 -0.051474 -0.041981 0.005506 3 C -0.051474 0.009580 5.070551 0.345814 0.005506 -0.041981 4 C 0.654521 -0.051474 0.345814 4.978399 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592959 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592959 7 C -0.033692 0.347112 -0.048203 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063393 0.003266 0.001584 0.000333 0.000010 9 C -0.017402 -0.048203 0.347112 -0.033692 0.000008 0.002220 10 H 0.001583 0.003266 -0.063393 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039855 0.345634 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025715 0.345634 -0.039855 -0.033367 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 C -0.000127 0.001075 0.001075 -0.000127 0.000001 0.000001 20 H -0.000110 0.002676 0.002676 -0.000110 0.000000 0.000000 21 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 22 O 0.002474 -0.045174 -0.001098 0.000846 -0.000051 0.000003 23 O 0.000846 -0.001098 -0.045174 0.002474 0.000003 -0.000051 7 8 9 10 11 12 1 C -0.033692 0.002430 -0.017402 0.001583 0.006776 -0.035311 2 C 0.347112 -0.063393 -0.048203 0.003266 -0.000011 0.370090 3 C -0.048203 0.003266 0.347112 -0.063393 0.370090 -0.000011 4 C -0.017402 0.001584 -0.033692 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895967 0.375350 0.330848 -0.036495 0.005517 -0.036973 8 H 0.375350 0.615004 -0.036495 -0.006017 -0.000168 -0.004994 9 C 0.330848 -0.036495 4.895967 0.375350 -0.036973 0.005517 10 H -0.036495 -0.006017 0.375350 0.615004 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024580 0.000110 -0.025785 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025785 0.006120 -0.024580 0.000110 0.005162 -0.040577 17 H -0.009894 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 C -0.057772 0.005694 -0.057772 0.005694 -0.000360 -0.000360 20 H 0.002011 -0.000609 0.002011 -0.000609 0.000073 0.000073 21 H 0.002831 0.000248 0.002831 0.000248 -0.000002 -0.000002 22 O 0.227051 -0.042461 -0.032040 0.002697 -0.000074 0.000839 23 O -0.032040 0.002697 0.227051 -0.042461 0.000839 -0.000074 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025715 0.005133 -0.004798 2 C -0.039855 0.001503 0.001613 0.345634 -0.033510 -0.030500 3 C 0.345634 -0.033510 -0.030500 -0.039855 0.001503 0.001613 4 C -0.025715 0.005133 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025785 -0.009894 0.004510 8 H 0.000110 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025785 -0.009894 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086300 0.362107 0.368588 0.357692 -0.032809 -0.030335 14 H 0.362107 0.587265 -0.035696 -0.032809 -0.009997 0.004162 15 H 0.368588 -0.035696 0.591210 -0.030335 0.004162 -0.010651 16 C 0.357692 -0.032809 -0.030335 5.086300 0.362107 0.368588 17 H -0.032809 -0.009997 0.004162 0.362107 0.587265 -0.035696 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591210 19 C 0.000601 -0.000480 0.000015 0.000601 -0.000480 0.000015 20 H -0.001134 0.000190 0.000022 -0.001134 0.000190 0.000022 21 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 22 O 0.000883 -0.000389 -0.000019 -0.001633 0.009462 0.000158 23 O -0.001633 0.009461 0.000158 0.000883 -0.000389 -0.000019 19 20 21 22 23 1 C -0.000127 -0.000110 0.000015 0.002474 0.000846 2 C 0.001075 0.002676 -0.000426 -0.045174 -0.001098 3 C 0.001075 0.002676 -0.000426 -0.001098 -0.045174 4 C -0.000127 -0.000110 0.000015 0.000846 0.002474 5 H 0.000001 0.000000 0.000000 -0.000051 0.000003 6 H 0.000001 0.000000 0.000000 0.000003 -0.000051 7 C -0.057772 0.002011 0.002831 0.227051 -0.032040 8 H 0.005694 -0.000609 0.000248 -0.042461 0.002697 9 C -0.057772 0.002011 0.002831 -0.032040 0.227051 10 H 0.005694 -0.000609 0.000248 0.002697 -0.042461 11 H -0.000360 0.000073 -0.000002 -0.000074 0.000839 12 H -0.000360 0.000073 -0.000002 0.000839 -0.000074 13 C 0.000601 -0.001134 0.000148 0.000883 -0.001633 14 H -0.000480 0.000190 0.000119 -0.000389 0.009461 15 H 0.000015 0.000022 -0.000002 -0.000019 0.000158 16 C 0.000601 -0.001134 0.000148 -0.001633 0.000883 17 H -0.000480 0.000190 0.000119 0.009462 -0.000389 18 H 0.000015 0.000022 -0.000002 0.000158 -0.000019 19 C 4.641971 0.352786 0.373224 0.264208 0.264209 20 H 0.352786 0.701791 -0.073479 -0.053408 -0.053408 21 H 0.373224 -0.073479 0.617872 -0.033597 -0.033598 22 O 0.264208 -0.053408 -0.033597 8.257472 -0.048511 23 O 0.264209 -0.053408 -0.033598 -0.048511 8.257470 Mulliken charges: 1 1 C -0.118214 2 C -0.148796 3 C -0.148796 4 C -0.118215 5 H 0.130735 6 H 0.130735 7 C 0.126685 8 H 0.141227 9 C 0.126685 10 H 0.141227 11 H 0.129801 12 H 0.129801 13 C -0.280860 14 H 0.150711 15 H 0.141596 16 C -0.280860 17 H 0.150711 18 H 0.141596 19 C 0.206308 20 H 0.119479 21 H 0.143715 22 O -0.507636 23 O -0.507636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C -0.018995 3 C -0.018995 4 C 0.012521 7 C 0.267912 9 C 0.267912 13 C 0.011447 16 C 0.011447 19 C 0.469502 22 O -0.507636 23 O -0.507636 Electronic spatial extent (au): = 1323.8334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3958 Y= 0.0000 Z= 0.1071 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4602 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2502 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= 2.2502 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0221 YYY= 0.0001 ZZZ= -2.8516 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5958 XZZ= 5.9704 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6896 YYYY= -446.1375 ZZZZ= -383.2158 XXXY= -0.0002 XXXZ= 18.3489 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7478 ZZZY= 0.0001 XXYY= -234.1617 XXZZ= -209.6007 YYZZ= -135.8003 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0000 N-N= 6.768652559226D+02 E-N=-2.518922708636D+03 KE= 4.960157407252D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d)|C9H12O2|PS4615|06- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,2.0138379545,0.6697200505,-0.665 7513037|C,0.7919391685,1.2957093936,-0.0259608876|C,0.7919254687,-1.29 57178992,-0.0258376187|C,2.0138310709,-0.6698020262,-0.6656874523|H,2. 8195407551,1.2756877428,-1.0719005337|H,2.8195273725,-1.2758168308,-1. 071779263|C,-0.4329332731,0.7772800222,-0.8240731731|H,-0.4058685682,1 .1854635593,-1.8391078298|C,-0.432939896,-0.7773518891,-0.8240013859|H ,-0.4058740639,-1.1856299026,-1.8389979268|H,0.8160976203,-2.389291700 5,-0.0483275835|H,0.8161223161,2.3892807965,-0.0485545132|C,0.69442389 9,-0.7772393178,1.4359371921|H,-0.2151710288,-1.1767495523,1.896119185 1|H,1.5406260632,-1.1683037399,2.0095168541|C,0.6944318831,0.777370764 6,1.4358634096|H,-0.2151595251,1.1769340435,1.8960060797|H,1.540637791 8,1.1684807861,2.0094063599|C,-2.296127594,0.0000232875,0.3068974333|H ,-2.1765268939,0.0000708218,1.403139378|H,-3.3644062149,0.0000182666,0 .0576007751|O,-1.6908493816,1.1449222171,-0.256654088|O,-1.6908629242, -1.1449298934,-0.2565561078||Version=EM64W-G09RevD.01|State=1-A|HF=-50 0.58488|RMSD=8.119e-009|RMSF=5.774e-005|Dipole=0.5491049,-0.0000021,0. 0427502|Quadrupole=0.3165586,-1.3377165,1.0211579,-0.0000857,-1.673768 1,0.0001031|PG=C01 [X(C9H12O2)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 7 minutes 35.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:01:36 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_dft.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138379545,0.6697200505,-0.6657513037 C,0,0.7919391685,1.2957093936,-0.0259608876 C,0,0.7919254687,-1.2957178992,-0.0258376187 C,0,2.0138310709,-0.6698020262,-0.6656874523 H,0,2.8195407551,1.2756877428,-1.0719005337 H,0,2.8195273725,-1.2758168308,-1.071779263 C,0,-0.4329332731,0.7772800222,-0.8240731731 H,0,-0.4058685682,1.1854635593,-1.8391078298 C,0,-0.432939896,-0.7773518891,-0.8240013859 H,0,-0.4058740639,-1.1856299026,-1.8389979268 H,0,0.8160976203,-2.3892917005,-0.0483275835 H,0,0.8161223161,2.3892807965,-0.0485545132 C,0,0.694423899,-0.7772393178,1.4359371921 H,0,-0.2151710288,-1.1767495523,1.8961191851 H,0,1.5406260632,-1.1683037399,2.0095168541 C,0,0.6944318831,0.7773707646,1.4358634096 H,0,-0.2151595251,1.1769340435,1.8960060797 H,0,1.5406377918,1.1684807861,2.0094063599 C,0,-2.296127594,0.0000232875,0.3068974333 H,0,-2.1765268939,0.0000708218,1.403139378 H,0,-3.3644062149,0.0000182666,0.0576007751 O,0,-1.6908493816,1.1449222171,-0.256654088 O,0,-1.6908629242,-1.1449298934,-0.2565561078 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,22) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,23) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1027 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.097 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8866 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3532 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7394 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0649 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9316 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8426 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7442 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3531 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7394 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0649 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9316 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8427 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7443 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8866 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6976 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4535 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.524 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 113.8959 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9025 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 107.1147 calculate D2E/DX2 analytically ! ! A24 A(9,7,22) 104.9165 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.524 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4534 calculate D2E/DX2 analytically ! ! A27 A(3,9,23) 113.8961 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9025 calculate D2E/DX2 analytically ! ! A29 A(7,9,23) 104.9165 calculate D2E/DX2 analytically ! ! A30 A(10,9,23) 107.1146 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0099 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9787 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9575 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4025 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9352 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0099 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9787 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4025 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9352 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9575 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 109.362 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 110.4963 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 110.4964 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.0668 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 109.0668 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 108.3191 calculate D2E/DX2 analytically ! ! A49 A(7,22,19) 109.1076 calculate D2E/DX2 analytically ! ! A50 A(9,23,19) 109.1076 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9593 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5029 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7681 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9061 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3625 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3665 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1131 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1131 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1495 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8746 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) 172.9926 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1882 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2123 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,22) -64.6698 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6444 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3316 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,22) 56.7864 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7942 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8894 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7062 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3081 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7871 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1915 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.733 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1719 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2326 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9594 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.906 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5029 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3624 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7681 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3666 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8749 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1492 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,23) -172.9929 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2124 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1884 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,23) 64.6695 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3313 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6446 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,23) -56.7867 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8894 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7062 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7942 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7872 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1916 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.308 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1718 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2326 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.733 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0002 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5611 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,23) 122.632 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5615 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0003 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,23) -115.8067 calculate D2E/DX2 analytically ! ! D59 D(22,7,9,3) -122.6315 calculate D2E/DX2 analytically ! ! D60 D(22,7,9,10) 115.8073 calculate D2E/DX2 analytically ! ! D61 D(22,7,9,23) 0.0004 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) -108.3126 calculate D2E/DX2 analytically ! ! D63 D(8,7,22,19) 130.5182 calculate D2E/DX2 analytically ! ! D64 D(9,7,22,19) 11.4434 calculate D2E/DX2 analytically ! ! D65 D(3,9,23,19) 108.312 calculate D2E/DX2 analytically ! ! D66 D(7,9,23,19) -11.444 calculate D2E/DX2 analytically ! ! D67 D(10,9,23,19) -130.5188 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6508 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3136 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6509 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0355 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3135 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0356 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,7) 102.0543 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,7) -137.7014 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,7) -19.1126 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,9) -102.054 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,9) 137.7016 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,9) 19.1129 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 2.013838 0.669720 -0.665751 2 6 0 0.791939 1.295709 -0.025961 3 6 0 0.791925 -1.295718 -0.025838 4 6 0 2.013831 -0.669802 -0.665687 5 1 0 2.819541 1.275688 -1.071901 6 1 0 2.819527 -1.275817 -1.071779 7 6 0 -0.432933 0.777280 -0.824073 8 1 0 -0.405869 1.185464 -1.839108 9 6 0 -0.432940 -0.777352 -0.824001 10 1 0 -0.405874 -1.185630 -1.838998 11 1 0 0.816098 -2.389292 -0.048328 12 1 0 0.816122 2.389281 -0.048555 13 6 0 0.694424 -0.777239 1.435937 14 1 0 -0.215171 -1.176750 1.896119 15 1 0 1.540626 -1.168304 2.009517 16 6 0 0.694432 0.777371 1.435863 17 1 0 -0.215160 1.176934 1.896006 18 1 0 1.540638 1.168481 2.009406 19 6 0 -2.296128 0.000023 0.306897 20 1 0 -2.176527 0.000071 1.403139 21 1 0 -3.364406 0.000018 0.057601 22 8 0 -1.690849 1.144922 -0.256654 23 8 0 -1.690863 -1.144930 -0.256556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 2.401147 2.591427 0.000000 4 C 1.339522 2.401147 1.514672 0.000000 5 H 1.086881 2.281569 3.437673 2.144553 0.000000 6 H 2.144553 3.437673 2.281570 1.086881 2.551505 7 C 2.454246 1.551149 2.536687 2.847067 3.299760 8 H 2.738200 2.175867 3.298321 3.267089 3.316627 9 C 2.847066 2.536687 1.551149 2.454245 3.854226 10 H 3.267084 3.298318 2.175866 2.738194 4.129143 11 H 3.342656 3.685148 1.094072 2.184569 4.300414 12 H 2.184569 1.094072 3.685148 3.342656 2.510182 13 C 2.872567 2.538459 1.554063 2.483788 3.875549 14 H 3.865373 3.289638 2.173089 3.433409 4.902353 15 H 3.280140 3.282539 2.172431 2.762091 4.135680 16 C 2.483789 1.554063 2.538458 2.872567 3.324648 17 H 3.433409 2.173088 3.289637 3.865373 4.245895 18 H 2.762091 2.172431 3.282539 3.280141 3.337894 19 C 4.468819 3.365376 3.365372 4.468818 5.449630 20 H 4.721006 3.540169 3.540163 4.721003 5.719590 21 H 5.467838 4.354424 4.354422 5.467837 6.414383 22 O 3.757378 2.498038 3.489151 4.145502 4.585340 23 O 4.145504 3.489155 2.498040 3.757378 5.183427 6 7 8 9 10 6 H 0.000000 7 C 3.854227 0.000000 8 H 4.129149 1.094368 0.000000 9 C 3.299758 1.554632 2.209936 0.000000 10 H 3.316621 2.209937 2.371093 1.094368 0.000000 11 H 2.510181 3.491280 4.180786 2.181769 2.479620 12 H 4.300414 2.181769 2.479621 3.491280 4.180783 13 C 3.324648 2.965655 3.973508 2.525524 3.478885 14 H 4.245896 3.356352 4.423611 2.757897 3.739993 15 H 3.337894 3.963517 4.913346 3.475145 4.312798 16 C 3.875549 2.525523 3.478885 2.965657 3.973507 17 H 4.902353 2.757894 3.739989 3.356353 4.423611 18 H 4.135681 3.475144 4.312799 3.963518 4.913345 19 C 5.449628 2.314026 3.095753 2.314025 3.095755 20 H 5.719587 2.933368 3.879762 2.933366 3.879762 21 H 6.414381 3.158325 3.708872 3.158326 3.708876 22 O 5.183426 1.428103 2.038867 2.366296 3.096199 23 O 4.585340 2.366295 3.096193 1.428103 2.038866 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194666 3.499339 0.000000 14 H 2.512896 4.190691 1.094869 0.000000 15 H 2.500095 4.173364 1.094524 1.759475 0.000000 16 C 3.499339 2.194666 1.554610 2.204042 2.197902 17 H 4.190691 2.512895 2.204041 2.353684 2.931861 18 H 4.173365 2.500096 2.197902 2.931860 2.336785 19 C 3.939665 3.939670 3.289721 2.870679 4.357130 20 H 4.095316 4.095325 2.974499 2.339840 3.943351 21 H 4.816289 4.816291 4.356380 3.831790 5.406875 22 O 4.338070 2.806535 3.499871 3.493167 4.574820 23 O 2.806536 4.338074 2.947766 2.610113 3.946917 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759476 0.000000 19 C 3.289723 2.870682 4.357132 0.000000 20 H 2.974503 2.339848 3.943356 1.102747 0.000000 21 H 4.356381 3.831791 5.406876 1.096981 1.794863 22 O 2.947758 2.610102 3.946909 1.412355 2.074001 23 O 3.499879 3.493176 4.574828 1.412354 2.074002 21 22 23 21 H 0.000000 22 O 2.051915 0.000000 23 O 2.051913 2.289852 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018636 -0.669756 -0.669547 2 6 0 -0.797438 -1.295713 -0.028389 3 6 0 -0.797434 1.295714 -0.028375 4 6 0 -2.018634 0.669766 -0.669539 5 1 0 -2.823890 -1.275744 -1.076555 6 1 0 -2.823886 1.275761 -1.076541 7 6 0 0.428308 -0.777313 -0.825177 8 1 0 0.402359 -1.185539 -1.840224 9 6 0 0.428309 0.777319 -0.825171 10 1 0 0.402356 1.185554 -1.840214 11 1 0 -0.821586 2.389287 -0.050937 12 1 0 -0.821592 -2.389286 -0.050962 13 6 0 -0.701536 0.777298 1.433528 14 1 0 0.207552 1.176831 1.894692 15 1 0 -1.548369 1.168383 2.006162 16 6 0 -0.701538 -0.777312 1.433520 17 1 0 0.207549 -1.176853 1.894678 18 1 0 -1.548371 -1.168401 2.006150 19 6 0 2.290257 -0.000001 0.307805 20 1 0 2.169452 -0.000003 1.403915 21 1 0 3.358808 -0.000002 0.059682 22 8 0 1.685602 -1.144926 -0.256362 23 8 0 1.685607 1.144926 -0.256361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115006 1.1809880 1.0821785 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 676.8652559226 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\product_min_dft.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=164757868. 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) = -500.584879991 A.U. after 1 cycles NFock= 1 Conv=0.32D-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. 49 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= 2.01D-13 5.98D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 398 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 -- -10.18239 -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 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16005 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39221 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62662 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44113 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15594 4.01865 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978398 0.345815 -0.051474 0.654521 0.366283 -0.047069 2 C 0.345815 5.070551 0.009580 -0.051474 -0.041981 0.005506 3 C -0.051474 0.009580 5.070552 0.345814 0.005506 -0.041981 4 C 0.654521 -0.051474 0.345814 4.978399 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592959 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592959 7 C -0.033692 0.347112 -0.048203 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063393 0.003266 0.001584 0.000333 0.000010 9 C -0.017402 -0.048203 0.347112 -0.033692 0.000008 0.002220 10 H 0.001583 0.003266 -0.063393 0.002430 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039855 0.345633 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025715 0.345634 -0.039855 -0.033367 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 C -0.000127 0.001075 0.001075 -0.000127 0.000001 0.000001 20 H -0.000110 0.002676 0.002676 -0.000110 0.000000 0.000000 21 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 22 O 0.002474 -0.045174 -0.001098 0.000846 -0.000051 0.000003 23 O 0.000846 -0.001098 -0.045174 0.002474 0.000003 -0.000051 7 8 9 10 11 12 1 C -0.033692 0.002430 -0.017402 0.001583 0.006776 -0.035311 2 C 0.347112 -0.063393 -0.048203 0.003266 -0.000011 0.370090 3 C -0.048203 0.003266 0.347112 -0.063393 0.370090 -0.000011 4 C -0.017402 0.001584 -0.033692 0.002430 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895967 0.375350 0.330848 -0.036495 0.005517 -0.036973 8 H 0.375350 0.615004 -0.036495 -0.006017 -0.000168 -0.004994 9 C 0.330848 -0.036495 4.895966 0.375350 -0.036973 0.005517 10 H -0.036495 -0.006017 0.375350 0.615004 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024580 0.000110 -0.025785 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025785 0.006120 -0.024580 0.000110 0.005162 -0.040577 17 H -0.009894 0.000255 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 C -0.057772 0.005694 -0.057772 0.005694 -0.000360 -0.000360 20 H 0.002011 -0.000609 0.002011 -0.000609 0.000073 0.000073 21 H 0.002831 0.000248 0.002831 0.000248 -0.000002 -0.000002 22 O 0.227051 -0.042461 -0.032040 0.002697 -0.000074 0.000839 23 O -0.032040 0.002697 0.227051 -0.042461 0.000839 -0.000074 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025715 0.005133 -0.004798 2 C -0.039855 0.001503 0.001613 0.345634 -0.033510 -0.030500 3 C 0.345633 -0.033510 -0.030500 -0.039855 0.001503 0.001613 4 C -0.025715 0.005133 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024580 0.002526 0.000201 -0.025785 -0.009894 0.004510 8 H 0.000110 -0.000040 0.000008 0.006120 0.000255 -0.000159 9 C -0.025785 -0.009894 0.004510 -0.024580 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086301 0.362107 0.368588 0.357692 -0.032809 -0.030335 14 H 0.362107 0.587265 -0.035696 -0.032809 -0.009997 0.004162 15 H 0.368588 -0.035696 0.591210 -0.030335 0.004162 -0.010651 16 C 0.357692 -0.032809 -0.030335 5.086301 0.362107 0.368588 17 H -0.032809 -0.009997 0.004162 0.362107 0.587265 -0.035696 18 H -0.030335 0.004162 -0.010651 0.368588 -0.035696 0.591210 19 C 0.000601 -0.000480 0.000015 0.000601 -0.000480 0.000015 20 H -0.001134 0.000190 0.000022 -0.001134 0.000190 0.000022 21 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 22 O 0.000883 -0.000389 -0.000019 -0.001633 0.009462 0.000158 23 O -0.001633 0.009461 0.000158 0.000883 -0.000389 -0.000019 19 20 21 22 23 1 C -0.000127 -0.000110 0.000015 0.002474 0.000846 2 C 0.001075 0.002676 -0.000426 -0.045174 -0.001098 3 C 0.001075 0.002676 -0.000426 -0.001098 -0.045174 4 C -0.000127 -0.000110 0.000015 0.000846 0.002474 5 H 0.000001 0.000000 0.000000 -0.000051 0.000003 6 H 0.000001 0.000000 0.000000 0.000003 -0.000051 7 C -0.057772 0.002011 0.002831 0.227051 -0.032040 8 H 0.005694 -0.000609 0.000248 -0.042461 0.002697 9 C -0.057772 0.002011 0.002831 -0.032040 0.227051 10 H 0.005694 -0.000609 0.000248 0.002697 -0.042461 11 H -0.000360 0.000073 -0.000002 -0.000074 0.000839 12 H -0.000360 0.000073 -0.000002 0.000839 -0.000074 13 C 0.000601 -0.001134 0.000148 0.000883 -0.001633 14 H -0.000480 0.000190 0.000119 -0.000389 0.009461 15 H 0.000015 0.000022 -0.000002 -0.000019 0.000158 16 C 0.000601 -0.001134 0.000148 -0.001633 0.000883 17 H -0.000480 0.000190 0.000119 0.009462 -0.000389 18 H 0.000015 0.000022 -0.000002 0.000158 -0.000019 19 C 4.641970 0.352786 0.373224 0.264208 0.264209 20 H 0.352786 0.701791 -0.073479 -0.053408 -0.053408 21 H 0.373224 -0.073479 0.617873 -0.033597 -0.033598 22 O 0.264208 -0.053408 -0.033597 8.257472 -0.048511 23 O 0.264209 -0.053408 -0.033598 -0.048511 8.257470 Mulliken charges: 1 1 C -0.118214 2 C -0.148796 3 C -0.148796 4 C -0.118214 5 H 0.130735 6 H 0.130735 7 C 0.126685 8 H 0.141227 9 C 0.126685 10 H 0.141227 11 H 0.129801 12 H 0.129801 13 C -0.280861 14 H 0.150711 15 H 0.141596 16 C -0.280860 17 H 0.150711 18 H 0.141596 19 C 0.206309 20 H 0.119479 21 H 0.143715 22 O -0.507636 23 O -0.507636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C -0.018995 3 C -0.018995 4 C 0.012521 7 C 0.267912 9 C 0.267913 13 C 0.011447 16 C 0.011447 19 C 0.469502 22 O -0.507636 23 O -0.507636 APT charges: 1 1 C -0.029107 2 C 0.045596 3 C 0.045596 4 C -0.029107 5 H 0.006839 6 H 0.006839 7 C 0.439898 8 H -0.066545 9 C 0.439898 10 H -0.066545 11 H -0.046242 12 H -0.046242 13 C 0.072401 14 H -0.023017 15 H -0.039032 16 C 0.072401 17 H -0.023017 18 H -0.039032 19 C 0.841379 20 H -0.105719 21 H -0.075968 22 O -0.690638 23 O -0.690638 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.000645 3 C -0.000646 4 C -0.022268 7 C 0.373352 9 C 0.373354 13 C 0.010352 16 C 0.010353 19 C 0.659693 22 O -0.690638 23 O -0.690638 Electronic spatial extent (au): = 1323.8334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3958 Y= 0.0000 Z= 0.1071 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4602 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2502 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= 2.2502 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0221 YYY= 0.0001 ZZZ= -2.8516 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5958 XZZ= 5.9703 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6896 YYYY= -446.1375 ZZZZ= -383.2157 XXXY= -0.0002 XXXZ= 18.3489 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7478 ZZZY= 0.0001 XXYY= -234.1617 XXZZ= -209.6007 YYZZ= -135.8002 XXYZ= 0.0000 YYXZ= 4.0967 ZZXY= 0.0000 N-N= 6.768652559226D+02 E-N=-2.518922708353D+03 KE= 4.960157403316D+02 Exact polarizability: 96.227 0.000 87.399 6.490 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 10.746 0.000 114.203 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 --- -9.1051 -1.7462 -0.0006 -0.0005 -0.0005 6.7349 Low frequencies --- 109.3144 159.6867 236.6383 Diagonal vibrational polarizability: 12.0912446 3.4689404 9.7896629 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 -- 109.3126 159.6847 236.6376 Red. masses -- 5.2676 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0517 7.8242 4.4612 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 5 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 6 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 8 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 10 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 11 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 12 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 13 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 15 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 16 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 17 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 18 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 19 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 20 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 21 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 22 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 23 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 4 5 6 A A A Frequencies -- 250.3963 349.9557 366.8639 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3642 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 5 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 6 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 7 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 8 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 9 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 10 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 11 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 12 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 13 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 14 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 15 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 16 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 17 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 18 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 19 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 20 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 21 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 22 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 23 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2796 489.1179 584.4417 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9182 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 5 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 6 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 7 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 8 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 9 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 10 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 11 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 12 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 13 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 14 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 15 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 16 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 17 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 18 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 19 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 20 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 22 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 23 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 10 11 12 A A A Frequencies -- 621.1102 638.8541 717.0281 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3724 4.0471 37.2630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 2 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 3 6 0.02 -0.03 0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 4 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 5 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.60 6 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.60 7 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 8 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 9 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 10 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 11 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 12 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 13 6 0.01 0.11 0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 14 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 15 1 0.07 0.09 0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 16 6 -0.01 0.11 -0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 17 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 18 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 19 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 20 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 21 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 22 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 23 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 743.9966 793.4597 797.3706 Red. masses -- 9.8947 5.1447 3.9113 Frc consts -- 3.2270 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 2 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 3 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 4 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 5 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 6 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 7 6 -0.12 0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 8 1 -0.03 0.05 0.05 0.00 0.16 0.18 -0.17 0.25 0.13 9 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 10 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 11 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 12 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 13 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 14 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 15 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 16 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 17 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 18 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 19 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 20 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 21 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 22 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 23 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 16 17 18 A A A Frequencies -- 832.7670 835.2458 870.3127 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4242 4.5311 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 2 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 3 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 4 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 5 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 6 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 7 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 8 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 9 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 10 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 11 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 12 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 13 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 14 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 15 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 16 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 17 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 18 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 21 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 22 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 23 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 952.4150 962.5317 964.1259 Red. masses -- 2.2594 2.4479 1.3995 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9663 0.2373 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 2 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 3 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 5 1 0.35 -0.22 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 6 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 7 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 8 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 9 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 10 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 11 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 12 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 13 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 14 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 15 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 16 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 17 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 18 1 0.04 0.00 0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 19 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 20 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 21 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5882 999.4920 1025.1721 Red. masses -- 2.7316 4.8965 4.5446 Frc consts -- 1.5697 2.8820 2.8141 IR Inten -- 37.0466 16.5870 10.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 2 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 3 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 5 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 6 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 7 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 8 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 9 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 10 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 11 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 12 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 13 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 14 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 15 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 16 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 17 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 18 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 19 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 20 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 21 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 22 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 23 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.8064 1052.1517 1066.6665 Red. masses -- 2.4747 2.1470 3.1895 Frc consts -- 1.5462 1.4003 2.1381 IR Inten -- 8.0643 1.0825 11.8188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 2 6 0.08 0.05 0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 3 6 0.08 -0.05 0.07 0.01 0.05 0.16 -0.10 0.00 0.02 4 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 5 1 0.06 -0.20 0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 6 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 7 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 8 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 9 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 10 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 11 1 0.04 -0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 12 1 0.04 0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 13 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 14 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 15 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 16 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 17 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 18 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 19 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 20 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 21 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 22 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 23 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 28 29 30 A A A Frequencies -- 1092.5887 1117.5004 1138.1608 Red. masses -- 2.8446 2.7900 2.1718 Frc consts -- 2.0007 2.0528 1.6576 IR Inten -- 24.3491 12.5996 130.3106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 2 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 0.02 -0.01 0.01 3 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 4 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 5 1 -0.18 0.17 0.05 0.03 -0.08 0.01 0.13 -0.27 0.08 6 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 0.13 0.27 0.08 7 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 8 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 9 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 10 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 11 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 12 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 13 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 14 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 15 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.07 16 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 17 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 18 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.07 19 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 20 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 0.21 21 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 22 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 23 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0856 1169.3512 1191.2091 Red. masses -- 1.2972 1.0812 2.0009 Frc consts -- 1.0198 0.8711 1.6728 IR Inten -- 26.5070 8.3644 110.9683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 2 6 0.01 0.02 -0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 3 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 4 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 5 1 -0.22 0.43 -0.14 -0.16 0.30 -0.08 -0.05 0.10 -0.04 6 1 -0.22 -0.43 -0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 7 6 0.02 -0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 8 1 -0.04 -0.23 0.11 0.07 0.23 -0.10 -0.07 -0.18 0.08 9 6 0.02 0.04 0.03 -0.02 0.01 0.00 0.05 0.05 0.03 10 1 -0.04 0.23 0.11 0.07 -0.23 -0.10 -0.07 0.18 0.08 11 1 0.24 -0.02 -0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 12 1 0.24 0.02 -0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 13 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 14 1 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 -0.04 0.04 15 1 0.00 -0.05 0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 16 6 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 0.04 0.04 18 1 0.00 0.05 0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 19 6 -0.02 0.00 0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 20 1 0.29 0.00 0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 21 1 -0.11 0.00 -0.26 0.04 0.00 0.09 0.36 0.00 0.62 22 8 -0.02 -0.01 -0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 23 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 34 35 36 A A A Frequencies -- 1208.3858 1219.2594 1268.6850 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3825 0.0096 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 3 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 5 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 7 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 8 1 0.06 0.05 -0.02 0.02 0.07 -0.03 -0.05 0.15 -0.03 9 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 10 1 0.06 -0.05 -0.02 -0.02 0.07 0.03 0.05 0.15 0.03 11 1 0.20 0.03 0.31 0.00 0.00 -0.04 0.34 0.01 -0.06 12 1 0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 0.01 0.06 13 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 14 1 -0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 0.40 -0.13 15 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 -0.04 -0.39 0.10 16 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 17 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 0.40 0.13 18 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 0.04 -0.39 -0.10 19 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 20 1 -0.06 0.00 -0.02 0.00 0.69 0.00 0.00 -0.01 0.00 21 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.03 0.00 22 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1730 1303.4493 1326.1216 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0142 0.5972 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 3 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 4 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 6 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 7 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 8 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.09 9 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 10 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.09 11 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 12 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 13 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 14 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.23 -0.15 15 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 16 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 17 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.23 0.15 18 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 22 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 23 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 40 41 42 A A A Frequencies -- 1338.2093 1348.1802 1372.8856 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 2 6 -0.05 0.01 0.01 0.04 0.01 -0.05 0.09 -0.05 0.01 3 6 0.05 0.01 -0.01 -0.04 0.01 0.05 0.09 0.05 0.01 4 6 0.02 0.04 0.01 0.03 0.02 0.01 -0.02 -0.01 -0.01 5 1 0.13 -0.22 0.07 0.07 -0.15 0.04 -0.03 0.03 -0.03 6 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 -0.03 -0.03 -0.03 7 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 0.12 0.00 8 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 0.06 -0.34 0.19 9 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 -0.12 0.00 10 1 0.13 0.43 0.17 0.07 -0.14 -0.06 0.06 0.34 0.19 11 1 -0.34 0.00 0.04 0.14 0.00 -0.35 -0.47 0.04 0.00 12 1 0.34 0.00 -0.04 -0.14 0.00 0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 -0.05 0.02 14 1 0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 0.19 -0.20 15 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 0.08 -0.06 16 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 0.05 0.02 17 1 -0.01 0.15 0.12 0.00 0.18 0.17 -0.01 -0.19 -0.20 18 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 -0.08 -0.06 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 21 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 -0.04 22 8 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 23 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6305 1394.4734 1397.2952 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2738 0.2831 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 -0.04 0.01 -0.01 0.01 2 6 0.02 0.03 -0.02 0.07 -0.01 0.06 -0.01 0.00 -0.08 3 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 0.04 0.01 0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 0.05 0.02 -0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 -0.05 0.02 0.02 0.00 7 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 8 1 0.57 -0.06 0.04 0.51 0.13 -0.05 -0.42 -0.14 0.09 9 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 10 1 0.57 0.06 0.04 -0.51 0.13 0.05 -0.42 0.14 0.09 11 1 -0.03 -0.03 0.21 0.12 0.00 0.19 -0.08 0.01 0.43 12 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 -0.08 -0.01 0.43 13 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 14 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 15 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 16 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 17 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 18 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 21 1 0.02 0.00 0.03 0.00 0.20 0.00 -0.02 0.00 -0.04 22 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 23 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5430 1458.0922 1523.1326 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5754 9.2595 1.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 3 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 4 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 8 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.35 0.20 0.07 0.18 0.08 0.03 0.01 0.00 0.00 11 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 12 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 13 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 14 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 15 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 0.24 0.28 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 17 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 18 1 0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 21 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9174 1590.5903 1688.6073 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4810 4.9302 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 12 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 13 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 14 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 15 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 16 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 17 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 18 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 19 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 20 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 21 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4008 3066.3912 3068.2730 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0788 IR Inten -- 101.8165 16.5030 90.0495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 0.00 -0.01 0.00 0.00 -0.01 8 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 17 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 19 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 20 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 21 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4992 3076.0725 3087.0985 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7472 33.7125 75.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 8 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.24 0.57 9 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 11 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 12 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 14 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 15 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 17 1 0.06 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 18 1 -0.06 -0.03 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8750 3099.6155 3100.3886 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2344 0.1993 5.4854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 6 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 8 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 10 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 0.12 -0.29 11 1 -0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 0.61 -0.01 12 1 0.02 0.68 0.01 0.00 0.03 0.00 -0.02 -0.61 -0.01 13 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 14 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 0.11 0.04 0.05 15 1 -0.05 0.02 0.03 -0.37 0.17 0.26 -0.09 0.04 0.06 16 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 17 1 -0.08 0.03 -0.04 0.43 -0.18 0.22 0.11 -0.04 0.05 18 1 0.05 0.02 -0.03 0.37 0.17 -0.26 -0.09 -0.04 0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3119.0286 3183.2202 3205.5108 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4637 8.3748 31.6059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 5 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 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 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 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 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.211371528.162201667.69270 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 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): 2.01150 1.18099 1.08218 Zero-point vibrational energy 525834.6 (Joules/Mol) 125.67749 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.28 229.75 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.16 1201.73 1252.18 1370.31 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.69 1571.99 1607.83 1637.56 1661.91 1682.43 1713.88 1738.60 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.87 2191.45 2217.03 2288.50 2429.53 4291.00 4411.85 4414.56 4422.07 4425.78 4441.64 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.786 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 17.602 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.554 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 0.848014D-77 -77.071597 -177.463910 Total V=0 0.112340D+16 15.050535 34.655137 Vib (Bot) 0.212514D-90 -90.672613 -208.781406 Vib (Bot) 1 0.187391D+01 0.272748 0.628025 Vib (Bot) 2 0.126615D+01 0.102486 0.235983 Vib (Bot) 3 0.829874D+00 -0.080988 -0.186481 Vib (Bot) 4 0.779305D+00 -0.108293 -0.249353 Vib (Bot) 5 0.527224D+00 -0.278005 -0.640131 Vib (Bot) 6 0.497317D+00 -0.303367 -0.698527 Vib (Bot) 7 0.449534D+00 -0.347238 -0.799545 Vib (Bot) 8 0.339251D+00 -0.469479 -1.081016 Vib (Bot) 9 0.259570D+00 -0.585745 -1.348727 Vib (V=0) 0.281526D+02 1.449519 3.337640 Vib (V=0) 1 0.243947D+01 0.387295 0.891779 Vib (V=0) 2 0.186130D+01 0.269817 0.621276 Vib (V=0) 3 0.146886D+01 0.166981 0.384487 Vib (V=0) 4 0.142591D+01 0.154093 0.354813 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120521D+01 0.081064 0.186656 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099146 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069465 0.000046303 0.000038318 2 6 0.000071368 -0.000032816 -0.000026788 3 6 0.000071509 0.000032738 -0.000026835 4 6 -0.000069509 -0.000046337 0.000038346 5 1 -0.000000635 0.000008720 -0.000004509 6 1 -0.000000625 -0.000008720 -0.000004497 7 6 -0.000053266 0.000088185 -0.000019793 8 1 -0.000019367 -0.000013888 0.000027393 9 6 -0.000053449 -0.000088064 -0.000019935 10 1 -0.000019391 0.000013954 0.000027351 11 1 -0.000000228 0.000013176 0.000003779 12 1 -0.000000206 -0.000013175 0.000003762 13 6 0.000002649 0.000059467 0.000022114 14 1 0.000043151 -0.000008703 -0.000009989 15 1 -0.000010264 -0.000010741 0.000020233 16 6 0.000002700 -0.000059475 0.000022000 17 1 0.000043158 0.000008700 -0.000009926 18 1 -0.000010262 0.000010777 0.000020243 19 6 -0.000226986 0.000000308 0.000206428 20 1 0.000059363 -0.000000080 -0.000115634 21 1 0.000093371 0.000000031 -0.000026467 22 8 0.000073062 0.000088618 -0.000082893 23 8 0.000073325 -0.000088980 -0.000082701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226986 RMS 0.000057728 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109301 RMS 0.000024701 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 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 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 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050625 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R13 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R14 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R15 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R16 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R23 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R24 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R25 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A20 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98786 0.00001 0.00000 0.00040 0.00040 1.98825 A22 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A23 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A24 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A25 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A26 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A27 1.98786 0.00001 0.00000 0.00039 0.00039 1.98825 A28 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A30 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A31 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A39 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A44 1.92852 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A45 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A46 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A47 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A48 1.89053 0.00000 0.00000 -0.00025 -0.00025 1.89027 A49 1.90429 -0.00002 0.00000 -0.00028 -0.00028 1.90401 A50 1.90429 -0.00002 0.00000 -0.00028 -0.00028 1.90401 D1 -1.02903 -0.00002 0.00000 -0.00024 -0.00024 -1.02928 D2 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D3 1.00824 0.00001 0.00000 0.00002 0.00002 1.00827 D4 2.12766 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D5 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D6 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D9 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D12 0.97520 0.00000 0.00000 0.00015 0.00015 0.97534 D13 3.01929 0.00002 0.00000 0.00029 0.00029 3.01958 D14 0.96322 0.00000 0.00000 0.00025 0.00025 0.96346 D15 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D16 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D17 3.08303 0.00001 0.00000 0.00025 0.00025 3.08327 D18 -1.05298 0.00001 0.00000 0.00009 0.00009 -1.05290 D19 0.99111 0.00002 0.00000 0.00024 0.00024 0.99134 D20 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D21 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D22 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D23 1.05257 0.00001 0.00000 -0.00001 -0.00001 1.05257 D24 -1.07839 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D25 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D26 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D27 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D28 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D29 1.02903 0.00002 0.00000 0.00024 0.00024 1.02928 D30 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D31 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D32 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D33 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D34 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D35 -0.97520 0.00000 0.00000 -0.00014 -0.00014 -0.97534 D36 1.17197 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D37 -3.01930 -0.00002 0.00000 -0.00029 -0.00029 -3.01958 D38 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D39 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D40 1.12870 -0.00001 0.00000 -0.00023 -0.00023 1.12847 D41 1.05298 -0.00001 0.00000 -0.00008 -0.00008 1.05290 D42 -3.08303 -0.00001 0.00000 -0.00024 -0.00024 -3.08327 D43 -0.99112 -0.00002 0.00000 -0.00023 -0.00023 -0.99134 D44 3.08730 0.00001 0.00000 0.00024 0.00024 3.08754 D45 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D46 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D47 1.07839 0.00001 0.00000 0.00023 0.00023 1.07862 D48 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D49 -1.05257 -0.00001 0.00000 0.00001 0.00001 -1.05257 D50 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D51 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12164 0.00000 0.00000 0.00015 0.00015 -2.12149 D55 2.14033 0.00001 0.00000 0.00039 0.00039 2.14072 D56 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02121 0.00001 0.00000 0.00023 0.00023 -2.02097 D59 -2.14032 -0.00001 0.00000 -0.00040 -0.00040 -2.14072 D60 2.02122 -0.00001 0.00000 -0.00025 -0.00025 2.02097 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.89041 0.00001 0.00000 0.00123 0.00123 -1.88918 D63 2.27797 0.00000 0.00000 0.00114 0.00114 2.27911 D64 0.19973 0.00000 0.00000 0.00128 0.00128 0.20101 D65 1.89040 -0.00001 0.00000 -0.00122 -0.00122 1.88918 D66 -0.19974 0.00000 0.00000 -0.00127 -0.00127 -0.20101 D67 -2.27798 0.00000 0.00000 -0.00113 -0.00113 -2.27911 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10575 0.00000 0.00000 0.00004 0.00004 2.10580 D70 -2.09987 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D71 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.09987 0.00001 0.00000 0.00012 0.00012 2.09998 D75 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.78118 -0.00004 0.00000 -0.00256 -0.00256 1.77862 D78 -2.40334 0.00002 0.00000 -0.00170 -0.00170 -2.40504 D79 -0.33358 0.00001 0.00000 -0.00213 -0.00213 -0.33571 D80 -1.78118 0.00004 0.00000 0.00256 0.00256 -1.77862 D81 2.40335 -0.00002 0.00000 0.00169 0.00169 2.40504 D82 0.33358 -0.00001 0.00000 0.00212 0.00212 0.33571 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 10 minutes 28.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:12:04 2018.