Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12984. 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 10-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise2\Good Stuff\B3LYP_EXO_PRODUCT_PM6.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 2.0213 -0.67101 -0.65898 C 2.0213 0.67102 -0.65897 C 0.79299 1.30237 -0.02952 C 0.69341 0.77207 1.42429 C 0.69341 -0.77209 1.42428 C 0.79299 -1.30237 -0.02953 H 2.80165 -1.30832 -1.04284 H 2.80164 1.30834 -1.04283 H 0.81853 2.40916 -0.04059 H 1.54001 1.15925 2.01699 H 1.54001 -1.15927 2.01698 H 0.81854 -2.40916 -0.04061 H -0.22534 -1.16681 1.89399 H -0.22534 1.16679 1.894 C -0.41764 0.77874 -0.85071 H -0.4557 1.23103 -1.86018 C -0.41764 -0.77874 -0.85072 H -0.45571 -1.23101 -1.86019 O -1.67526 -1.15773 -0.25141 O -1.67526 1.15773 -0.25141 C -2.29446 0. 0.33643 H -3.34953 0. 0.027 H -2.11864 0. 1.42143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,6) 1.5177 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5177 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5507 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,15) 1.5538 estimate D2E/DX2 ! ! R9 R(4,5) 1.5442 estimate D2E/DX2 ! ! R10 R(4,10) 1.1036 estimate D2E/DX2 ! ! R11 R(4,14) 1.1048 estimate D2E/DX2 ! ! R12 R(5,6) 1.5507 estimate D2E/DX2 ! ! R13 R(5,11) 1.1036 estimate D2E/DX2 ! ! R14 R(5,13) 1.1048 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,17) 1.5538 estimate D2E/DX2 ! ! R17 R(15,16) 1.1068 estimate D2E/DX2 ! ! R18 R(15,17) 1.5575 estimate D2E/DX2 ! ! R19 R(15,20) 1.4437 estimate D2E/DX2 ! ! R20 R(17,18) 1.1068 estimate D2E/DX2 ! ! R21 R(17,19) 1.4437 estimate D2E/DX2 ! ! R22 R(19,21) 1.4385 estimate D2E/DX2 ! ! R23 R(20,21) 1.4385 estimate D2E/DX2 ! ! R24 R(21,22) 1.0995 estimate D2E/DX2 ! ! R25 R(21,23) 1.0992 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5811 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.2354 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.1771 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5811 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.2354 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1771 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.3693 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.1432 estimate D2E/DX2 ! ! A9 A(2,3,15) 105.7352 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.654 estimate D2E/DX2 ! ! A11 A(4,3,15) 109.2817 estimate D2E/DX2 ! ! A12 A(9,3,15) 110.4621 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9969 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.5278 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.2578 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.5386 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.9336 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.5148 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9969 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.5386 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.9335 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.5278 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.2578 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.5149 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.3693 estimate D2E/DX2 ! ! A26 A(1,6,12) 113.1432 estimate D2E/DX2 ! ! A27 A(1,6,17) 105.7353 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.654 estimate D2E/DX2 ! ! A29 A(5,6,17) 109.2816 estimate D2E/DX2 ! ! A30 A(12,6,17) 110.4622 estimate D2E/DX2 ! ! A31 A(3,15,16) 111.7846 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6948 estimate D2E/DX2 ! ! A33 A(3,15,20) 111.7686 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.119 estimate D2E/DX2 ! ! A35 A(16,15,20) 103.9671 estimate D2E/DX2 ! ! A36 A(17,15,20) 105.2189 estimate D2E/DX2 ! ! A37 A(6,17,15) 109.6948 estimate D2E/DX2 ! ! A38 A(6,17,18) 111.7847 estimate D2E/DX2 ! ! A39 A(6,17,19) 111.7684 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.1189 estimate D2E/DX2 ! ! A41 A(15,17,19) 105.2189 estimate D2E/DX2 ! ! A42 A(18,17,19) 103.9671 estimate D2E/DX2 ! ! A43 A(17,19,21) 109.4698 estimate D2E/DX2 ! ! A44 A(15,20,21) 109.4699 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1847 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3403 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5439 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3404 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5441 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5495 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.06 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.06 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.5137 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.8994 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 59.0754 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 121.6181 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7676 estimate D2E/DX2 ! ! D10 D(7,1,6,17) -121.7928 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.5135 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.8993 estimate D2E/DX2 ! ! D13 D(1,2,3,15) -59.0756 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -121.618 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7677 estimate D2E/DX2 ! ! D16 D(8,2,3,15) 121.7928 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7148 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.9668 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -176.7123 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.6326 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -56.951 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 59.3699 estimate D2E/DX2 ! ! D23 D(15,3,4,5) 59.519 estimate D2E/DX2 ! ! D24 D(15,3,4,10) -178.7994 estimate D2E/DX2 ! ! D25 D(15,3,4,14) -62.4785 estimate D2E/DX2 ! ! D26 D(2,3,15,16) -71.6702 estimate D2E/DX2 ! ! D27 D(2,3,15,17) 55.9525 estimate D2E/DX2 ! ! D28 D(2,3,15,20) 172.2588 estimate D2E/DX2 ! ! D29 D(4,3,15,16) 173.0429 estimate D2E/DX2 ! ! D30 D(4,3,15,17) -59.3344 estimate D2E/DX2 ! ! D31 D(4,3,15,20) 56.9719 estimate D2E/DX2 ! ! D32 D(9,3,15,16) 51.079 estimate D2E/DX2 ! ! D33 D(9,3,15,17) 178.7017 estimate D2E/DX2 ! ! D34 D(9,3,15,20) -64.992 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0001 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 121.0774 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.9967 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -121.0773 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0001 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.9259 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 120.9969 estimate D2E/DX2 ! ! D42 D(14,4,5,11) -117.9258 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 0.0001 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7148 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.6325 estimate D2E/DX2 ! ! D46 D(4,5,6,17) -59.5191 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.9668 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 56.9509 estimate D2E/DX2 ! ! D49 D(11,5,6,17) 178.7993 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 176.7122 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -59.3701 estimate D2E/DX2 ! ! D52 D(13,5,6,17) 62.4782 estimate D2E/DX2 ! ! D53 D(1,6,17,15) -55.9523 estimate D2E/DX2 ! ! D54 D(1,6,17,18) 71.6705 estimate D2E/DX2 ! ! D55 D(1,6,17,19) -172.2585 estimate D2E/DX2 ! ! D56 D(5,6,17,15) 59.3346 estimate D2E/DX2 ! ! D57 D(5,6,17,18) -173.0426 estimate D2E/DX2 ! ! D58 D(5,6,17,19) -56.9716 estimate D2E/DX2 ! ! D59 D(12,6,17,15) -178.7015 estimate D2E/DX2 ! ! D60 D(12,6,17,18) -51.0787 estimate D2E/DX2 ! ! D61 D(12,6,17,19) 64.9923 estimate D2E/DX2 ! ! D62 D(3,15,17,6) -0.0002 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -126.3094 estimate D2E/DX2 ! ! D64 D(3,15,17,19) 120.3707 estimate D2E/DX2 ! ! D65 D(16,15,17,6) 126.3089 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -0.0003 estimate D2E/DX2 ! ! D67 D(16,15,17,19) -113.3202 estimate D2E/DX2 ! ! D68 D(20,15,17,6) -120.3712 estimate D2E/DX2 ! ! D69 D(20,15,17,18) 113.3196 estimate D2E/DX2 ! ! D70 D(20,15,17,19) -0.0003 estimate D2E/DX2 ! ! D71 D(3,15,20,21) -107.7564 estimate D2E/DX2 ! ! D72 D(16,15,20,21) 131.5057 estimate D2E/DX2 ! ! D73 D(17,15,20,21) 11.2374 estimate D2E/DX2 ! ! D74 D(6,17,19,21) 107.7569 estimate D2E/DX2 ! ! D75 D(15,17,19,21) -11.2369 estimate D2E/DX2 ! ! D76 D(18,17,19,21) -131.5052 estimate D2E/DX2 ! ! D77 D(17,19,21,20) 18.4701 estimate D2E/DX2 ! ! D78 D(17,19,21,22) 133.519 estimate D2E/DX2 ! ! D79 D(17,19,21,23) -100.3037 estimate D2E/DX2 ! ! D80 D(15,20,21,19) -18.4703 estimate D2E/DX2 ! ! D81 D(15,20,21,22) -133.5192 estimate D2E/DX2 ! ! D82 D(15,20,21,23) 100.3033 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 2.021300 -0.671013 -0.658976 2 6 0 2.021298 0.671023 -0.658970 3 6 0 0.792991 1.302371 -0.029515 4 6 0 0.693413 0.772071 1.424286 5 6 0 0.693414 -0.772086 1.424278 6 6 0 0.792994 -1.302370 -0.029529 7 1 0 2.801645 -1.308321 -1.042840 8 1 0 2.801643 1.308337 -1.042827 9 1 0 0.818529 2.409157 -0.040587 10 1 0 1.540012 1.159254 2.016988 11 1 0 1.540013 -1.159274 2.016977 12 1 0 0.818535 -2.409156 -0.040613 13 1 0 -0.225344 -1.166812 1.893991 14 1 0 -0.225344 1.166792 1.894004 15 6 0 -0.417639 0.778742 -0.850709 16 1 0 -0.455702 1.231029 -1.860184 17 6 0 -0.417638 -0.778735 -0.850715 18 1 0 -0.455706 -1.231014 -1.860194 19 8 0 -1.675257 -1.157734 -0.251413 20 8 0 -1.675261 1.157734 -0.251412 21 6 0 -2.294460 -0.000001 0.336426 22 1 0 -3.349529 -0.000003 0.026999 23 1 0 -2.118644 -0.000003 1.421433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342036 0.000000 3 C 2.408155 1.517746 0.000000 4 C 2.861076 2.472538 1.550700 0.000000 5 C 2.472538 2.861077 2.535114 1.544157 0.000000 6 C 1.517745 2.408154 2.604741 2.535113 1.550701 7 H 1.078170 2.161967 3.446336 3.854787 3.289203 8 H 2.161967 1.078171 2.249782 3.289204 3.854789 9 H 3.364002 2.202308 1.107136 2.200354 3.504539 10 H 3.277545 2.762382 2.183277 1.103601 2.190458 11 H 2.762383 3.277547 3.287228 2.190458 1.103602 12 H 2.202307 3.364002 3.711631 3.504538 2.200354 13 H 3.436694 3.865572 3.291466 2.196362 1.104787 14 H 3.865572 3.436694 2.180668 1.104787 2.196362 15 C 2.843761 2.448833 1.553761 2.531814 2.969019 16 H 3.346073 2.809279 2.217132 3.509822 4.015050 17 C 2.448834 2.843760 2.543815 2.969017 2.531812 18 H 2.809285 3.346077 3.365809 4.015051 3.509822 19 O 3.750672 4.144270 3.491934 3.484639 2.926989 20 O 4.144272 3.750672 2.482423 2.926998 3.484647 21 C 4.479606 4.479604 3.370822 3.272143 3.272144 22 H 5.455879 5.455879 4.342792 4.346710 4.346710 23 H 4.681612 4.681610 3.504147 2.916123 2.916126 6 7 8 9 10 6 C 0.000000 7 H 2.249781 0.000000 8 H 3.446336 2.616658 0.000000 9 H 3.711631 4.330924 2.479724 0.000000 10 H 3.287227 4.128340 3.313066 2.513247 0.000000 11 H 2.183278 3.313067 4.128343 4.181843 2.318528 12 H 1.107136 2.479722 4.330924 4.818313 4.181842 13 H 2.180669 4.219913 4.890185 4.197597 2.922703 14 H 3.291467 4.890184 4.219913 2.525031 1.769651 15 C 2.543815 3.841424 3.268204 2.200605 3.492975 16 H 3.365806 4.210304 3.359218 2.514475 4.361249 17 C 1.553760 3.268204 3.841425 3.513840 3.976420 18 H 2.217133 3.359223 4.210311 4.264445 4.972807 19 O 2.482421 4.548811 5.172086 4.357307 4.566402 20 O 3.491937 5.172086 4.548812 2.798124 3.934923 21 C 3.370825 5.439151 5.439150 3.954350 4.344115 22 H 4.342793 6.379122 6.379122 4.814699 5.404771 23 H 3.504153 5.656287 5.656285 4.070447 3.883855 11 12 13 14 15 11 H 0.000000 12 H 2.513247 0.000000 13 H 1.769652 2.525034 0.000000 14 H 2.922703 4.197598 2.333604 0.000000 15 C 3.976422 3.513841 3.369798 2.778670 0.000000 16 H 4.972806 4.264442 4.460553 3.761797 1.106821 17 C 3.492974 2.200605 2.778667 3.369797 1.557477 18 H 4.361249 2.514475 3.761794 4.460554 2.249362 19 O 3.934915 2.798123 2.589419 3.479725 2.385518 20 O 4.566410 4.357311 3.479731 2.589431 1.443747 21 C 4.344117 3.954355 2.840545 2.840545 2.353335 22 H 5.404770 4.814701 3.821993 3.821996 3.157973 23 H 3.883858 4.070457 2.273618 2.273614 2.943211 16 17 18 19 20 16 H 0.000000 17 C 2.249362 0.000000 18 H 2.462043 1.106821 0.000000 19 O 3.127563 1.443748 2.020112 0.000000 20 O 2.020110 2.385517 3.127557 2.315468 0.000000 21 C 3.117942 2.353336 3.117940 1.438511 1.438510 22 H 3.667579 3.157972 3.667574 2.054517 2.054517 23 H 3.879411 2.943213 3.879411 2.082150 2.082151 21 22 23 21 C 0.000000 22 H 1.099507 0.000000 23 H 1.099159 1.859980 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 2.021300 -0.671013 -0.658976 2 6 0 2.021298 0.671023 -0.658970 3 6 0 0.792991 1.302371 -0.029515 4 6 0 0.693413 0.772071 1.424286 5 6 0 0.693414 -0.772086 1.424278 6 6 0 0.792994 -1.302370 -0.029529 7 1 0 2.801645 -1.308321 -1.042840 8 1 0 2.801643 1.308337 -1.042827 9 1 0 0.818529 2.409157 -0.040587 10 1 0 1.540012 1.159254 2.016988 11 1 0 1.540013 -1.159274 2.016977 12 1 0 0.818535 -2.409156 -0.040613 13 1 0 -0.225344 -1.166812 1.893991 14 1 0 -0.225344 1.166792 1.894004 15 6 0 -0.417639 0.778742 -0.850709 16 1 0 -0.455702 1.231029 -1.860184 17 6 0 -0.417638 -0.778735 -0.850715 18 1 0 -0.455706 -1.231014 -1.860194 19 8 0 -1.675257 -1.157734 -0.251413 20 8 0 -1.675261 1.157734 -0.251412 21 6 0 -2.294460 -0.000001 0.336426 22 1 0 -3.349529 -0.000003 0.026999 23 1 0 -2.118644 -0.000003 1.421433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949031 1.1849586 1.0822307 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 675.1501362642 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580171507 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06645 -0.98008 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49503 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19828 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24398 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31427 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53131 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79122 0.80528 0.80981 0.82923 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91348 0.91364 0.93357 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96162 1.03121 1.03661 Alpha virt. eigenvalues -- 1.07406 1.10332 1.11337 1.16168 1.17373 Alpha virt. eigenvalues -- 1.20413 1.22199 1.25962 1.30555 1.33185 Alpha virt. eigenvalues -- 1.37716 1.39371 1.49003 1.49426 1.53748 Alpha virt. eigenvalues -- 1.58191 1.58969 1.63599 1.64058 1.67748 Alpha virt. eigenvalues -- 1.69806 1.71823 1.73122 1.76151 1.77609 Alpha virt. eigenvalues -- 1.79276 1.82335 1.82693 1.86583 1.89715 Alpha virt. eigenvalues -- 1.92389 1.93222 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02539 2.04852 2.05060 2.07266 2.10164 Alpha virt. eigenvalues -- 2.11854 2.12480 2.18822 2.19886 2.20277 Alpha virt. eigenvalues -- 2.23605 2.25160 2.30641 2.35092 2.37166 Alpha virt. eigenvalues -- 2.38501 2.40627 2.42827 2.43781 2.44723 Alpha virt. eigenvalues -- 2.47305 2.53462 2.57489 2.60878 2.66171 Alpha virt. eigenvalues -- 2.66694 2.69714 2.69735 2.73107 2.77437 Alpha virt. eigenvalues -- 2.78662 2.82348 2.87194 2.89518 2.91333 Alpha virt. eigenvalues -- 2.99836 3.15197 3.99747 4.17102 4.18462 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41682 4.42835 4.55718 Alpha virt. eigenvalues -- 4.56500 4.70947 5.02850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983992 0.652719 -0.049407 -0.034148 -0.027278 0.343017 2 C 0.652719 4.983993 0.343017 -0.027278 -0.034148 -0.049407 3 C -0.049407 0.343017 5.068159 0.345121 -0.039869 0.008563 4 C -0.034148 -0.027278 0.345121 5.092640 0.356037 -0.039869 5 C -0.027278 -0.034148 -0.039869 0.356037 5.092640 0.345121 6 C 0.343017 -0.049407 0.008563 -0.039869 0.345121 5.068158 7 H 0.367388 -0.047090 0.005332 -0.000178 0.003723 -0.044067 8 H -0.047090 0.367388 -0.044067 0.003723 -0.000178 0.005332 9 H 0.006466 -0.033903 0.369554 -0.040295 0.005118 -0.000038 10 H 0.002036 -0.004724 -0.030132 0.368139 -0.031219 0.001718 11 H -0.004724 0.002036 0.001718 -0.031219 0.368138 -0.030132 12 H -0.033903 0.006466 -0.000038 0.005118 -0.040295 0.369554 13 H 0.005231 0.000925 0.001513 -0.034276 0.360278 -0.033161 14 H 0.000925 0.005231 -0.033161 0.360278 -0.034276 0.001513 15 C -0.016836 -0.036275 0.344449 -0.025010 -0.024038 -0.046617 16 H 0.001161 0.001913 -0.057186 0.005565 0.000035 0.003153 17 C -0.036275 -0.016836 -0.046617 -0.024038 -0.025010 0.344449 18 H 0.001913 0.001161 0.003153 0.000035 0.005565 -0.057186 19 O 0.002649 0.000858 -0.001103 0.000941 -0.002142 -0.046741 20 O 0.000858 0.002649 -0.046741 -0.002142 0.000941 -0.001103 21 C -0.000137 -0.000137 0.000733 0.000532 0.000532 0.000734 22 H 0.000015 0.000015 -0.000398 0.000144 0.000144 -0.000398 23 H -0.000114 -0.000114 0.002596 -0.001001 -0.001001 0.002596 7 8 9 10 11 12 1 C 0.367388 -0.047090 0.006466 0.002036 -0.004724 -0.033903 2 C -0.047090 0.367388 -0.033903 -0.004724 0.002036 0.006466 3 C 0.005332 -0.044067 0.369554 -0.030132 0.001718 -0.000038 4 C -0.000178 0.003723 -0.040295 0.368139 -0.031219 0.005118 5 C 0.003723 -0.000178 0.005118 -0.031219 0.368138 -0.040295 6 C -0.044067 0.005332 -0.000038 0.001718 -0.030132 0.369554 7 H 0.592862 -0.006086 -0.000115 -0.000009 0.000541 -0.006161 8 H -0.006086 0.592862 -0.006161 0.000541 -0.000009 -0.000115 9 H -0.000115 -0.006161 0.608524 -0.002431 -0.000147 0.000001 10 H -0.000009 0.000541 -0.002431 0.593569 -0.011334 -0.000147 11 H 0.000541 -0.000009 -0.000147 -0.011334 0.593569 -0.002431 12 H -0.006161 -0.000115 0.000001 -0.000147 -0.002431 0.608524 13 H -0.000204 0.000021 -0.000133 0.004334 -0.035493 -0.001191 14 H 0.000021 -0.000204 -0.001191 -0.035493 0.004334 -0.000133 15 C -0.000007 0.002529 -0.035563 0.004390 0.000180 0.005106 16 H 0.000006 0.000257 -0.004831 -0.000132 0.000008 -0.000130 17 C 0.002529 -0.000007 0.005106 0.000180 0.004390 -0.035563 18 H 0.000257 0.000006 -0.000130 0.000008 -0.000132 -0.004831 19 O -0.000059 0.000003 -0.000068 -0.000019 0.000184 0.000921 20 O 0.000003 -0.000059 0.000921 0.000184 -0.000019 -0.000068 21 C 0.000001 0.000001 -0.000360 0.000028 0.000028 -0.000360 22 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 23 H 0.000001 0.000001 0.000075 0.000003 0.000003 0.000075 13 14 15 16 17 18 1 C 0.005231 0.000925 -0.016836 0.001161 -0.036275 0.001913 2 C 0.000925 0.005231 -0.036275 0.001913 -0.016836 0.001161 3 C 0.001513 -0.033161 0.344449 -0.057186 -0.046617 0.003153 4 C -0.034276 0.360278 -0.025010 0.005565 -0.024038 0.000035 5 C 0.360278 -0.034276 -0.024038 0.000035 -0.025010 0.005565 6 C -0.033161 0.001513 -0.046617 0.003153 0.344449 -0.057186 7 H -0.000204 0.000021 -0.000007 0.000006 0.002529 0.000257 8 H 0.000021 -0.000204 0.002529 0.000257 -0.000007 0.000006 9 H -0.000133 -0.001191 -0.035563 -0.004831 0.005106 -0.000130 10 H 0.004334 -0.035493 0.004390 -0.000132 0.000180 0.000008 11 H -0.035493 0.004334 0.000180 0.000008 0.004390 -0.000132 12 H -0.001191 -0.000133 0.005106 -0.000130 -0.035563 -0.004831 13 H 0.592700 -0.010892 0.002704 -0.000033 -0.010019 0.000240 14 H -0.010892 0.592701 -0.010019 0.000240 0.002704 -0.000033 15 C 0.002704 -0.010019 4.901091 0.374896 0.326158 -0.034080 16 H -0.000033 0.000240 0.374896 0.607856 -0.034080 -0.005356 17 C -0.010019 0.002704 0.326158 -0.034080 4.901092 0.374895 18 H 0.000240 -0.000033 -0.034080 -0.005356 0.374895 0.607856 19 O 0.010294 -0.000406 -0.031251 0.002536 0.219242 -0.044325 20 O -0.000406 0.010293 0.219242 -0.044325 -0.031251 0.002536 21 C -0.000878 -0.000878 -0.053700 0.005784 -0.053700 0.005784 22 H 0.000142 0.000142 0.002740 0.000197 0.002740 0.000197 23 H 0.000132 0.000132 0.002399 -0.000563 0.002399 -0.000563 19 20 21 22 23 1 C 0.002649 0.000858 -0.000137 0.000015 -0.000114 2 C 0.000858 0.002649 -0.000137 0.000015 -0.000114 3 C -0.001103 -0.046741 0.000733 -0.000398 0.002596 4 C 0.000941 -0.002142 0.000532 0.000144 -0.001001 5 C -0.002142 0.000941 0.000532 0.000144 -0.001001 6 C -0.046741 -0.001103 0.000734 -0.000398 0.002596 7 H -0.000059 0.000003 0.000001 0.000000 0.000001 8 H 0.000003 -0.000059 0.000001 0.000000 0.000001 9 H -0.000068 0.000921 -0.000360 -0.000002 0.000075 10 H -0.000019 0.000184 0.000028 -0.000002 0.000003 11 H 0.000184 -0.000019 0.000028 -0.000002 0.000003 12 H 0.000921 -0.000068 -0.000360 -0.000002 0.000075 13 H 0.010294 -0.000406 -0.000878 0.000142 0.000132 14 H -0.000406 0.010293 -0.000878 0.000142 0.000132 15 C -0.031251 0.219242 -0.053700 0.002740 0.002399 16 H 0.002536 -0.044325 0.005784 0.000197 -0.000563 17 C 0.219242 -0.031251 -0.053700 0.002740 0.002399 18 H -0.044325 0.002536 0.005784 0.000197 -0.000563 19 O 8.286401 -0.046042 0.254742 -0.034362 -0.052615 20 O -0.046042 8.286399 0.254742 -0.034362 -0.052614 21 C 0.254742 0.254742 4.661040 0.371795 0.347648 22 H -0.034362 -0.034362 0.371795 0.604587 -0.062483 23 H -0.052615 -0.052614 0.347648 -0.062483 0.684275 Mulliken charges: 1 1 C -0.118459 2 C -0.118459 3 C -0.145189 4 C -0.278817 5 C -0.278817 6 C -0.145189 7 H 0.131315 8 H 0.131314 9 H 0.129606 10 H 0.140511 11 H 0.140511 12 H 0.129606 13 H 0.148172 14 H 0.148171 15 C 0.127511 16 H 0.143031 17 C 0.127511 18 H 0.143031 19 O -0.519638 20 O -0.519638 21 C 0.206028 22 H 0.149152 23 H 0.128736 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012856 2 C 0.012855 3 C -0.015583 4 C 0.009865 5 C 0.009866 6 C -0.015583 15 C 0.270542 17 C 0.270542 19 O -0.519638 20 O -0.519638 21 C 0.483916 Electronic spatial extent (au): = 1324.6019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3628 Y= 0.0000 Z= 0.1180 Tot= 1.3679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5443 YY= -66.7323 ZZ= -63.3265 XY= 0.0000 XZ= -2.0286 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3234 YY= -1.8646 ZZ= 1.5412 XY= 0.0000 XZ= -2.0286 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2888 YYY= 0.0001 ZZZ= -2.7000 XYY= 9.5742 XXY= -0.0001 XXZ= 1.7847 XZZ= -6.5508 YZZ= 0.0000 YYZ= -2.7123 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7453 YYYY= -450.9131 ZZZZ= -383.5141 XXXY= 0.0001 XXXZ= -15.5513 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5372 ZZZY= 0.0001 XXYY= -233.9611 XXZZ= -209.3943 YYZZ= -136.5669 XXYZ= 0.0000 YYXZ= -4.0913 ZZXY= -0.0001 N-N= 6.751501362642D+02 E-N=-2.515464916443D+03 KE= 4.958040061678D+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 -0.004555714 0.001281162 0.002550966 2 6 -0.004555008 -0.001280637 0.002551127 3 6 0.002726286 0.001820908 -0.004852568 4 6 -0.003375691 0.007547241 0.007595540 5 6 -0.003375896 -0.007547311 0.007595619 6 6 0.002726349 -0.001821119 -0.004852154 7 1 0.006964538 0.000394019 -0.003532995 8 1 0.006963944 -0.000394370 -0.003532785 9 1 -0.000220872 -0.008646911 -0.001011470 10 1 -0.003992979 -0.000771035 -0.004261072 11 1 -0.003993076 0.000771090 -0.004261121 12 1 -0.000220965 0.008647027 -0.001011339 13 1 0.005284179 0.001209522 -0.002940497 14 1 0.005283833 -0.001209510 -0.002940334 15 6 -0.012760320 0.007506873 0.002780152 16 1 0.006818637 -0.006265356 0.006255192 17 6 -0.012760843 -0.007507307 0.002779918 18 1 0.006818707 0.006265380 0.006255514 19 8 -0.003182728 0.013071330 0.004422887 20 8 -0.003183129 -0.013070961 0.004423417 21 6 0.018732880 -0.000000280 -0.023543605 22 1 0.001403407 0.000000093 0.009571115 23 1 -0.007545540 0.000000151 -0.000041508 ------------------------------------------------------------------- Cartesian Forces: Max 0.023543605 RMS 0.006547845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013039903 RMS 0.003037121 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 0.01259 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 0.07171 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36141 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39365 0.50944 RFO step: Lambda=-7.83475667D-03 EMin= 3.62607977D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393435 RMS(Int)= 0.00060934 Iteration 2 RMS(Cart)= 0.00055016 RMS(Int)= 0.00029782 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R2 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R3 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R4 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R5 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R6 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R7 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R8 2.93618 -0.00190 0.00000 -0.00690 -0.00679 2.92940 R9 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R10 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R11 2.08774 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R12 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R13 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R14 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R15 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R16 2.93618 -0.00190 0.00000 -0.00690 -0.00679 2.92940 R17 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R18 2.94320 -0.00461 0.00000 -0.01537 -0.01519 2.92802 R19 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R20 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R21 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R22 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R23 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R24 2.07777 -0.00404 0.00000 -0.01170 -0.01170 2.06607 R25 2.07711 -0.00125 0.00000 -0.00362 -0.00362 2.07349 A1 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A2 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A3 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A4 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A5 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A6 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A7 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A8 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A9 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A10 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A11 1.90733 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A12 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A13 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A14 1.91162 -0.00082 0.00000 -0.01314 -0.01310 1.89852 A15 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A16 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A17 1.93616 0.00126 0.00000 0.01250 0.01241 1.94857 A18 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A19 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A20 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A21 1.93615 0.00126 0.00000 0.01251 0.01241 1.94857 A22 1.91162 -0.00082 0.00000 -0.01314 -0.01310 1.89852 A23 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A24 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86072 A25 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A26 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A27 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A28 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A29 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A30 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A31 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A32 1.91453 0.00026 0.00000 -0.00343 -0.00357 1.91096 A33 1.95073 0.00338 0.00000 0.03616 0.03606 1.98679 A34 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A35 1.81457 0.00220 0.00000 0.04218 0.04285 1.85742 A36 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A37 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A38 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A39 1.95073 0.00338 0.00000 0.03616 0.03607 1.98679 A40 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A41 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A42 1.81457 0.00220 0.00000 0.04218 0.04285 1.85742 A43 1.91061 -0.00017 0.00000 -0.00788 -0.00762 1.90299 A44 1.91061 -0.00017 0.00000 -0.00788 -0.00762 1.90299 A45 1.87073 0.00347 0.00000 0.01796 0.01770 1.88843 A46 1.87344 0.00160 0.00000 0.02229 0.02160 1.89504 A47 1.91190 0.00110 0.00000 0.00983 0.00968 1.92158 A48 1.87344 0.00160 0.00000 0.02229 0.02160 1.89504 A49 1.91190 0.00110 0.00000 0.00983 0.00967 1.92158 A50 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12519 0.00084 0.00000 0.00552 0.00532 3.13050 D3 -3.12519 -0.00084 0.00000 -0.00553 -0.00532 -3.13050 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00380 -0.00087 0.00000 -0.00806 -0.00815 -1.01195 D6 -3.13984 -0.00112 0.00000 -0.01274 -0.01262 3.13072 D7 1.03106 -0.00087 0.00000 -0.00293 -0.00269 1.02837 D8 2.12264 -0.00019 0.00000 -0.00354 -0.00364 2.11900 D9 -0.01340 -0.00044 0.00000 -0.00821 -0.00811 -0.02151 D10 -2.12569 -0.00019 0.00000 0.00160 0.00182 -2.12387 D11 1.00380 0.00087 0.00000 0.00806 0.00815 1.01195 D12 3.13983 0.00112 0.00000 0.01274 0.01263 -3.13072 D13 -1.03106 0.00087 0.00000 0.00293 0.00270 -1.02837 D14 -2.12263 0.00019 0.00000 0.00354 0.00364 -2.11900 D15 0.01340 0.00044 0.00000 0.00821 0.00811 0.02151 D16 2.12569 0.00019 0.00000 -0.00160 -0.00182 2.12387 D17 -0.95495 -0.00015 0.00000 -0.00566 -0.00579 -0.96075 D18 1.16879 -0.00020 0.00000 -0.00845 -0.00845 1.16034 D19 -3.08421 -0.00087 0.00000 -0.01407 -0.01411 -3.09832 D20 -3.11773 0.00019 0.00000 -0.00009 -0.00024 -3.11797 D21 -0.99398 0.00015 0.00000 -0.00289 -0.00290 -0.99689 D22 1.03620 -0.00053 0.00000 -0.00851 -0.00856 1.02764 D23 1.03880 0.00120 0.00000 0.01519 0.01511 1.05391 D24 -3.12064 0.00115 0.00000 0.01239 0.01245 -3.10819 D25 -1.09045 0.00047 0.00000 0.00677 0.00680 -1.08366 D26 -1.25088 0.00279 0.00000 0.07067 0.07017 -1.18071 D27 0.97656 -0.00051 0.00000 -0.00047 -0.00032 0.97623 D28 3.00648 -0.00027 0.00000 0.01834 0.01856 3.02504 D29 3.02017 0.00107 0.00000 0.05173 0.05117 3.07133 D30 -1.03558 -0.00223 0.00000 -0.01941 -0.01933 -1.05491 D31 0.99435 -0.00199 0.00000 -0.00060 -0.00045 0.99390 D32 0.89150 0.00201 0.00000 0.05888 0.05832 0.94982 D33 3.11893 -0.00130 0.00000 -0.01225 -0.01217 3.10676 D34 -1.13432 -0.00105 0.00000 0.00655 0.00671 -1.12761 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11320 -0.00123 0.00000 -0.01679 -0.01683 2.09637 D37 -2.11179 -0.00002 0.00000 -0.00039 -0.00032 -2.11211 D38 -2.11320 0.00123 0.00000 0.01679 0.01683 -2.09637 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.05820 0.00121 0.00000 0.01640 0.01651 2.07471 D41 2.11179 0.00002 0.00000 0.00039 0.00032 2.11211 D42 -2.05819 -0.00121 0.00000 -0.01640 -0.01651 -2.07471 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95495 0.00015 0.00000 0.00566 0.00579 0.96075 D45 3.11773 -0.00019 0.00000 0.00009 0.00024 3.11797 D46 -1.03880 -0.00120 0.00000 -0.01518 -0.01511 -1.05391 D47 -1.16879 0.00020 0.00000 0.00845 0.00845 -1.16034 D48 0.99398 -0.00015 0.00000 0.00289 0.00290 0.99689 D49 3.12064 -0.00115 0.00000 -0.01239 -0.01245 3.10819 D50 3.08421 0.00087 0.00000 0.01407 0.01411 3.09832 D51 -1.03620 0.00053 0.00000 0.00851 0.00856 -1.02765 D52 1.09045 -0.00047 0.00000 -0.00677 -0.00679 1.08366 D53 -0.97655 0.00051 0.00000 0.00047 0.00032 -0.97623 D54 1.25089 -0.00279 0.00000 -0.07067 -0.07017 1.18072 D55 -3.00648 0.00027 0.00000 -0.01834 -0.01856 -3.02504 D56 1.03558 0.00223 0.00000 0.01941 0.01933 1.05491 D57 -3.02016 -0.00107 0.00000 -0.05173 -0.05117 -3.07133 D58 -0.99434 0.00199 0.00000 0.00060 0.00044 -0.99390 D59 -3.11893 0.00130 0.00000 0.01225 0.01217 -3.10676 D60 -0.89149 -0.00201 0.00000 -0.05888 -0.05832 -0.94981 D61 1.13433 0.00105 0.00000 -0.00656 -0.00671 1.12762 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.20451 0.00444 0.00000 0.07607 0.07573 -2.12878 D64 2.10086 0.00324 0.00000 0.04075 0.04059 2.14145 D65 2.20451 -0.00444 0.00000 -0.07606 -0.07573 2.12878 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -1.97781 -0.00121 0.00000 -0.03531 -0.03514 -2.01296 D68 -2.10087 -0.00324 0.00000 -0.04075 -0.04058 -2.14146 D69 1.97780 0.00121 0.00000 0.03532 0.03515 2.01295 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88070 -0.00143 0.00000 -0.01819 -0.01826 -1.89896 D72 2.29521 -0.00108 0.00000 -0.01876 -0.01959 2.27561 D73 0.19613 -0.00027 0.00000 -0.00337 -0.00324 0.19289 D74 1.88071 0.00143 0.00000 0.01819 0.01826 1.89897 D75 -0.19612 0.00027 0.00000 0.00337 0.00324 -0.19288 D76 -2.29520 0.00108 0.00000 0.01875 0.01959 -2.27561 D77 0.32236 0.00047 0.00000 -0.00156 -0.00138 0.32099 D78 2.33035 0.00479 0.00000 0.04385 0.04429 2.37463 D79 -1.75063 -0.00345 0.00000 -0.02900 -0.02912 -1.77975 D80 -0.32237 -0.00047 0.00000 0.00156 0.00138 -0.32099 D81 -2.33035 -0.00479 0.00000 -0.04385 -0.04429 -2.37464 D82 1.75062 0.00345 0.00000 0.02900 0.02912 1.77975 Item Value Threshold Converged? Maximum Force 0.013040 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134602 0.001800 NO RMS Displacement 0.023972 0.001200 NO Predicted change in Energy=-4.221491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021999 -0.668291 -0.665194 2 6 0 2.021998 0.668301 -0.665187 3 6 0 0.793831 1.291928 -0.025397 4 6 0 0.697410 0.776680 1.434665 5 6 0 0.697412 -0.776695 1.434657 6 6 0 0.793834 -1.291928 -0.025410 7 1 0 2.819088 -1.286854 -1.069251 8 1 0 2.819086 1.286870 -1.069237 9 1 0 0.819732 2.384881 -0.051273 10 1 0 1.545290 1.170927 2.004232 11 1 0 1.545292 -1.170946 2.004220 12 1 0 0.819737 -2.384880 -0.051298 13 1 0 -0.207789 -1.180704 1.900600 14 1 0 -0.207791 1.180682 1.900613 15 6 0 -0.431594 0.774723 -0.821549 16 1 0 -0.413206 1.189649 -1.833084 17 6 0 -0.431594 -0.774717 -0.821555 18 1 0 -0.413209 -1.189635 -1.833094 19 8 0 -1.696134 -1.151131 -0.250795 20 8 0 -1.696137 1.151131 -0.250792 21 6 0 -2.312529 -0.000001 0.309957 22 1 0 -3.369590 -0.000001 0.030742 23 1 0 -2.189872 -0.000003 1.400325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336591 0.000000 3 C 2.400041 1.518762 0.000000 4 C 2.872610 2.485087 1.551309 0.000000 5 C 2.485087 2.872610 2.533823 1.553376 0.000000 6 C 1.518762 2.400041 2.583856 2.533823 1.551309 7 H 1.086845 2.149709 3.441136 3.876762 3.321344 8 H 2.149709 1.086846 2.278439 3.321344 3.876762 9 H 3.338293 2.183800 1.093566 2.193008 3.495499 10 H 3.276554 2.757840 2.167654 1.094868 2.199215 11 H 2.757841 3.276555 3.278687 2.199215 1.094868 12 H 2.183800 3.338293 3.676991 3.495499 2.193008 13 H 3.437707 3.869630 3.290382 2.206317 1.095315 14 H 3.869630 3.437707 2.173738 1.095315 2.206317 15 C 2.850764 2.460872 1.550170 2.522926 2.961759 16 H 3.278129 2.750637 2.176036 3.475946 3.972168 17 C 2.460872 2.850765 2.531117 2.961758 2.522925 18 H 2.750642 3.278134 3.298919 3.972168 3.475945 19 O 3.772185 4.160115 3.495607 3.505180 2.951274 20 O 4.160116 3.772185 2.504110 2.951280 3.505187 21 C 4.492847 4.492846 3.380979 3.305743 3.305745 22 H 5.477241 5.477240 4.359622 4.372039 4.372040 23 H 4.738443 4.738441 3.550247 2.990120 2.990124 6 7 8 9 10 6 C 0.000000 7 H 2.278439 0.000000 8 H 3.441136 2.573724 0.000000 9 H 3.676991 4.302946 2.497858 0.000000 10 H 3.278687 4.136369 3.328995 2.495039 0.000000 11 H 2.167655 3.328996 4.136369 4.170779 2.341874 12 H 1.093566 2.497857 4.302946 4.769761 4.170779 13 H 2.173738 4.241848 4.906203 4.192732 2.934995 14 H 3.290383 4.906203 4.241848 2.513118 1.756168 15 C 2.531117 3.857252 3.300086 2.179851 3.471323 16 H 3.298917 4.142974 3.322743 2.474583 4.308254 17 C 1.550169 3.300086 3.857253 3.484567 3.959630 18 H 2.176037 3.322748 4.142980 4.179975 4.912539 19 O 2.504109 4.590809 5.196240 4.344280 4.580822 20 O 3.495610 5.196240 4.590808 2.809189 3.948719 21 C 3.380982 5.467331 5.467329 3.953379 4.373147 22 H 4.359624 6.416051 6.416050 4.821286 5.424185 23 H 3.550253 5.731010 5.731007 4.105183 3.960709 11 12 13 14 15 11 H 0.000000 12 H 2.495039 0.000000 13 H 1.756168 2.513118 0.000000 14 H 2.934995 4.192733 2.361386 0.000000 15 C 3.959631 3.484567 3.359148 2.761350 0.000000 16 H 4.912538 4.179972 4.427321 3.739354 1.093483 17 C 3.471323 2.179851 2.761348 3.359147 1.549439 18 H 4.308254 2.474583 3.739351 4.427321 2.209584 19 O 3.948713 2.809190 2.616209 3.504436 2.373548 20 O 4.580829 4.344283 3.504443 2.616217 1.437538 21 C 4.373149 3.953384 2.890352 2.890350 2.327750 22 H 5.424186 4.821290 3.858420 3.858419 3.155695 23 H 3.960714 4.105192 2.360717 2.360710 2.937425 16 17 18 19 20 16 H 0.000000 17 C 2.209584 0.000000 18 H 2.379284 1.093483 0.000000 19 O 3.103030 1.437538 2.037412 0.000000 20 O 2.037411 2.373548 3.103026 2.302262 0.000000 21 C 3.100858 2.327751 3.100857 1.421086 1.421086 22 H 3.691791 3.155695 3.691788 2.050565 2.050563 23 H 3.876435 2.937427 3.876436 2.072456 2.072456 21 22 23 21 C 0.000000 22 H 1.093315 0.000000 23 H 1.097245 1.807620 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 2.027561 -0.668291 -0.668648 2 6 0 2.027560 0.668300 -0.668643 3 6 0 0.799518 1.291928 -0.028612 4 6 0 0.703383 0.776682 1.431469 5 6 0 0.703385 -0.776694 1.431463 6 6 0 0.799521 -1.291928 -0.028623 7 1 0 2.824571 -1.286855 -1.072861 8 1 0 2.824568 1.286869 -1.072849 9 1 0 0.825414 2.384881 -0.054495 10 1 0 1.551375 1.170929 2.000869 11 1 0 1.551377 -1.170944 2.000860 12 1 0 0.825420 -2.384880 -0.054515 13 1 0 -0.201725 -1.180702 1.897583 14 1 0 -0.201727 1.180684 1.897594 15 6 0 -0.426063 0.774722 -0.824523 16 1 0 -0.407873 1.189648 -1.836063 17 6 0 -0.426062 -0.774717 -0.824528 18 1 0 -0.407876 -1.189637 -1.836070 19 8 0 -1.690491 -1.151131 -0.253521 20 8 0 -1.690494 1.151131 -0.253520 21 6 0 -2.306777 -0.000001 0.307351 22 1 0 -3.363891 -0.000002 0.028343 23 1 0 -2.183906 -0.000001 1.397695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131727 1.1749127 1.0760518 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 675.8539101982 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_EXO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000235 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501328 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002335515 -0.003876995 0.000505627 2 6 -0.002335463 0.003876986 0.000505739 3 6 0.000828306 0.000367709 -0.001054868 4 6 0.000468108 0.000844884 0.001463211 5 6 0.000468086 -0.000844852 0.001463135 6 6 0.000828383 -0.000367709 -0.001054777 7 1 0.000592973 0.000880987 -0.000152822 8 1 0.000592946 -0.000880981 -0.000152861 9 1 -0.000146344 0.000326920 0.000210897 10 1 0.000096661 -0.000523324 0.000120855 11 1 0.000096678 0.000523311 0.000120839 12 1 -0.000146362 -0.000326910 0.000210894 13 1 -0.000187698 0.000446474 -0.000572501 14 1 -0.000187696 -0.000446492 -0.000572532 15 6 -0.004579573 0.002795743 0.001421897 16 1 0.000660989 -0.000472302 -0.000634491 17 6 -0.004579891 -0.002795780 0.001421986 18 1 0.000661058 0.000472286 -0.000634464 19 8 0.002392708 0.005025175 0.000432158 20 8 0.002392772 -0.005024926 0.000432245 21 6 0.008446583 -0.000000123 -0.007951460 22 1 -0.002138632 -0.000000059 0.001957188 23 1 -0.001889079 -0.000000021 0.002514105 ------------------------------------------------------------------- Cartesian Forces: Max 0.008446583 RMS 0.002202785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005117403 RMS 0.000931828 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= 2.90D-01 DXNew= 5.0454D-01 8.6862D-01 Trust test= 1.03D+00 RLast= 2.90D-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 0.04477 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 --- 0.08430 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33739 Eigenvalues --- 0.34360 0.35016 0.36137 0.36216 0.36267 Eigenvalues --- 0.39366 0.39475 0.51662 RFO step: Lambda=-5.94400820D-04 EMin= 3.65464595D-03 Quartic linear search produced a step of 0.10588. Iteration 1 RMS(Cart)= 0.00902249 RMS(Int)= 0.00009108 Iteration 2 RMS(Cart)= 0.00007523 RMS(Int)= 0.00004028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52579 0.00265 -0.00109 0.00539 0.00430 2.53009 R2 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R3 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R4 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R5 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R6 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R7 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06568 R8 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92858 R9 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R10 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R11 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R12 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R13 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R14 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R15 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06568 R16 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R17 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R18 2.92802 0.00059 -0.00161 0.00648 0.00487 2.93288 R19 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70168 R20 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R21 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70169 R22 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R23 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R24 2.06607 0.00157 -0.00124 0.00549 0.00425 2.07031 R25 2.07349 0.00229 -0.00038 0.00759 0.00720 2.08070 A1 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A2 2.17626 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A3 2.11295 0.00103 0.00349 0.00500 0.00848 2.12142 A4 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A5 2.17625 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A6 2.11295 0.00103 0.00349 0.00500 0.00848 2.12142 A7 1.88637 0.00005 0.00132 -0.00059 0.00072 1.88709 A8 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A9 1.86075 -0.00064 0.00162 -0.00653 -0.00491 1.85583 A10 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A11 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A12 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A13 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A14 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A15 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A16 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A17 1.94857 -0.00018 0.00131 -0.00539 -0.00409 1.94448 A18 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A19 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A20 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A21 1.94857 -0.00018 0.00131 -0.00539 -0.00409 1.94448 A22 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A23 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A24 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A25 1.88637 0.00005 0.00132 -0.00059 0.00072 1.88709 A26 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A27 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A28 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A29 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A30 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A31 1.91262 0.00003 -0.00406 0.00250 -0.00174 1.91088 A32 1.91096 0.00027 -0.00038 0.00170 0.00131 1.91227 A33 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98337 A34 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95348 A35 1.85742 0.00069 0.00454 0.00829 0.01291 1.87033 A36 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A37 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A38 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A39 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98337 A40 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A41 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A42 1.85742 0.00069 0.00454 0.00829 0.01291 1.87033 A43 1.90299 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A44 1.90299 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A45 1.88843 0.00108 0.00187 0.00324 0.00504 1.89347 A46 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A47 1.92158 0.00034 0.00102 0.00510 0.00606 1.92764 A48 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A49 1.92158 0.00034 0.00102 0.00510 0.00606 1.92764 A50 1.94106 -0.00226 -0.00801 -0.02236 -0.03035 1.91072 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13050 -0.00015 0.00056 -0.00638 -0.00579 3.12471 D3 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01195 0.00027 -0.00086 0.00433 0.00346 -1.00849 D6 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D7 1.02837 0.00004 -0.00029 0.00063 0.00038 1.02875 D8 2.11900 0.00011 -0.00039 -0.00189 -0.00230 2.11669 D9 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D10 -2.12387 -0.00013 0.00019 -0.00559 -0.00539 -2.12925 D11 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D12 -3.13072 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D13 -1.02837 -0.00004 0.00029 -0.00063 -0.00038 -1.02875 D14 -2.11900 -0.00011 0.00039 0.00189 0.00230 -2.11669 D15 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 D16 2.12387 0.00013 -0.00019 0.00559 0.00538 2.12925 D17 -0.96075 0.00027 -0.00061 0.00469 0.00407 -0.95668 D18 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D19 -3.09832 0.00058 -0.00149 0.01287 0.01137 -3.08695 D20 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D21 -0.99689 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D22 1.02764 0.00018 -0.00091 0.00770 0.00679 1.03443 D23 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D24 -3.10819 -0.00051 0.00132 -0.00168 -0.00035 -3.10854 D25 -1.08366 -0.00012 0.00072 0.00484 0.00555 -1.07811 D26 -1.18071 0.00014 0.00743 0.00051 0.00789 -1.17282 D27 0.97623 0.00008 -0.00003 -0.00053 -0.00054 0.97569 D28 3.02504 -0.00057 0.00197 -0.00707 -0.00509 3.01995 D29 3.07133 0.00039 0.00542 0.00467 0.01002 3.08135 D30 -1.05491 0.00034 -0.00205 0.00363 0.00159 -1.05331 D31 0.99390 -0.00031 -0.00005 -0.00291 -0.00296 0.99094 D32 0.94982 0.00028 0.00617 0.00332 0.00943 0.95925 D33 3.10676 0.00023 -0.00129 0.00228 0.00101 3.10777 D34 -1.12761 -0.00042 0.00071 -0.00426 -0.00355 -1.13116 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09637 0.00033 -0.00178 0.00717 0.00538 2.10175 D37 -2.11211 0.00036 -0.00003 0.00773 0.00770 -2.10441 D38 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07471 0.00003 0.00175 0.00056 0.00232 2.07702 D41 2.11211 -0.00036 0.00003 -0.00773 -0.00770 2.10442 D42 -2.07471 -0.00003 -0.00175 -0.00056 -0.00232 -2.07702 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.96075 -0.00027 0.00061 -0.00469 -0.00407 0.95668 D45 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D46 -1.05391 0.00043 -0.00160 0.00334 0.00175 -1.05216 D47 -1.16034 -0.00019 0.00090 -0.00635 -0.00546 -1.16580 D48 0.99689 0.00022 0.00031 -0.00119 -0.00088 0.99600 D49 3.10819 0.00051 -0.00132 0.00168 0.00035 3.10854 D50 3.09832 -0.00058 0.00149 -0.01287 -0.01137 3.08695 D51 -1.02765 -0.00018 0.00091 -0.00770 -0.00679 -1.03444 D52 1.08366 0.00012 -0.00072 -0.00484 -0.00555 1.07811 D53 -0.97623 -0.00008 0.00003 0.00053 0.00054 -0.97569 D54 1.18072 -0.00014 -0.00743 -0.00051 -0.00789 1.17283 D55 -3.02504 0.00057 -0.00197 0.00707 0.00509 -3.01995 D56 1.05491 -0.00034 0.00205 -0.00363 -0.00160 1.05332 D57 -3.07133 -0.00039 -0.00542 -0.00467 -0.01002 -3.08135 D58 -0.99390 0.00031 0.00005 0.00291 0.00296 -0.99094 D59 -3.10676 -0.00023 0.00129 -0.00228 -0.00101 -3.10777 D60 -0.94981 -0.00028 -0.00618 -0.00332 -0.00944 -0.95925 D61 1.12762 0.00042 -0.00071 0.00426 0.00354 1.13116 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12878 -0.00009 0.00802 -0.00232 0.00566 -2.12312 D64 2.14145 -0.00050 0.00430 -0.00920 -0.00492 2.13653 D65 2.12878 0.00009 -0.00802 0.00232 -0.00566 2.12312 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.01296 -0.00042 -0.00372 -0.00688 -0.01058 -2.02354 D68 -2.14146 0.00050 -0.00430 0.00920 0.00493 -2.13653 D69 2.01295 0.00042 0.00372 0.00688 0.01058 2.02353 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89896 0.00016 -0.00193 0.01027 0.00831 -1.89066 D72 2.27561 -0.00018 -0.00207 0.00582 0.00363 2.27925 D73 0.19289 -0.00002 -0.00034 0.00660 0.00625 0.19915 D74 1.89897 -0.00016 0.00193 -0.01028 -0.00831 1.89066 D75 -0.19288 0.00002 0.00034 -0.00660 -0.00626 -0.19914 D76 -2.27561 0.00018 0.00207 -0.00583 -0.00364 -2.27924 D77 0.32099 0.00026 -0.00015 0.01221 0.01211 0.33310 D78 2.37463 0.00137 0.00469 0.02231 0.02709 2.40172 D79 -1.77975 -0.00102 -0.00308 0.00096 -0.00216 -1.78191 D80 -0.32099 -0.00026 0.00015 -0.01221 -0.01211 -0.33310 D81 -2.37464 -0.00137 -0.00469 -0.02231 -0.02709 -2.40172 D82 1.77975 0.00102 0.00308 -0.00096 0.00216 1.78191 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060035 0.001800 NO RMS Displacement 0.009037 0.001200 NO Predicted change in Energy=-3.418663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014158 -0.669429 -0.666216 2 6 0 2.014157 0.669439 -0.666209 3 6 0 0.790764 1.294981 -0.026721 4 6 0 0.691409 0.777401 1.434825 5 6 0 0.691411 -0.777415 1.434817 6 6 0 0.790766 -1.294981 -0.026734 7 1 0 2.819458 -1.278587 -1.070004 8 1 0 2.819456 1.278601 -1.069991 9 1 0 0.816119 2.387512 -0.051658 10 1 0 1.535102 1.169570 2.010574 11 1 0 1.535104 -1.169588 2.010563 12 1 0 0.816123 -2.387510 -0.051682 13 1 0 -0.218740 -1.176832 1.892277 14 1 0 -0.218741 1.176812 1.892289 15 6 0 -0.431830 0.776011 -0.825228 16 1 0 -0.405218 1.184232 -1.839023 17 6 0 -0.431829 -0.776004 -0.825234 18 1 0 -0.405219 -1.184216 -1.839034 19 8 0 -1.688907 -1.146739 -0.254036 20 8 0 -1.688909 1.146739 -0.254029 21 6 0 -2.291662 -0.000002 0.310326 22 1 0 -3.358830 -0.000002 0.062511 23 1 0 -2.168880 -0.000006 1.404515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338868 0.000000 3 C 2.400949 1.515565 0.000000 4 C 2.873561 2.485088 1.553666 0.000000 5 C 2.485088 2.873561 2.537871 1.554816 0.000000 6 C 1.515565 2.400949 2.589962 2.537871 1.553666 7 H 1.087486 2.146244 3.439083 3.876834 3.324738 8 H 2.146244 1.087486 2.281287 3.324738 3.876834 9 H 3.340339 2.182829 1.093109 2.194912 3.498846 10 H 3.282776 2.764922 2.172634 1.094121 2.198650 11 H 2.764922 3.282776 3.283088 2.198650 1.094121 12 H 2.182829 3.340339 3.682664 3.498846 2.194912 13 H 3.433537 3.865280 3.288086 2.203783 1.094156 14 H 3.865281 3.433537 2.171558 1.094156 2.203783 15 C 2.845600 2.453466 1.549735 2.523788 2.963545 16 H 3.265718 2.737495 2.174185 3.476519 3.970980 17 C 2.453466 2.845600 2.534036 2.963545 2.523787 18 H 2.737498 3.265721 3.295645 3.970980 3.476519 19 O 3.756382 4.145005 3.487469 3.495779 2.941859 20 O 4.145006 3.756382 2.494479 2.941862 3.495782 21 C 4.465630 4.465630 3.360347 3.281397 3.281398 22 H 5.463348 5.463348 4.347882 4.346497 4.346497 23 H 4.715279 4.715278 3.533401 2.964209 2.964210 6 7 8 9 10 6 C 0.000000 7 H 2.281287 0.000000 8 H 3.439083 2.557188 0.000000 9 H 3.682664 4.300078 2.506001 0.000000 10 H 3.283088 4.139203 3.339361 2.500624 0.000000 11 H 2.172634 3.339362 4.139203 4.174045 2.339158 12 H 1.093109 2.506001 4.300078 4.775022 4.174045 13 H 2.171558 4.244538 4.902531 4.189792 2.931818 14 H 3.288087 4.902531 4.244538 2.513098 1.757842 15 C 2.534036 3.853849 3.298994 2.180073 3.473540 16 H 3.295643 4.129818 3.316449 2.476736 4.310970 17 C 1.549735 3.298995 3.853850 3.487639 3.961803 18 H 2.174185 3.316452 4.129821 4.176556 4.911684 19 O 2.494478 4.583507 5.183955 4.336708 4.570337 20 O 3.487470 5.183955 4.583507 2.802791 3.939949 21 C 3.360349 5.446433 5.446432 3.935677 4.347743 22 H 4.347882 6.410039 6.410039 4.810764 5.395685 23 H 3.533403 5.713276 5.713275 4.090342 3.931246 11 12 13 14 15 11 H 0.000000 12 H 2.500624 0.000000 13 H 1.757843 2.513097 0.000000 14 H 2.931818 4.189793 2.353644 0.000000 15 C 3.961804 3.487639 3.353182 2.755167 0.000000 16 H 4.911683 4.176554 4.419502 3.735976 1.093222 17 C 3.473540 2.180074 2.755166 3.353182 1.552015 18 H 4.310970 2.476736 3.735975 4.419502 2.207034 19 O 3.939946 2.802791 2.601721 3.488121 2.367165 20 O 4.570340 4.336710 3.488124 2.601726 1.429670 21 C 4.347743 3.935680 2.860857 2.860856 2.313148 22 H 5.395685 4.810766 3.820096 3.820096 3.155567 23 H 3.931248 4.090346 2.329351 2.329348 2.931092 16 17 18 19 20 16 H 0.000000 17 C 2.207034 0.000000 18 H 2.368448 1.093222 0.000000 19 O 3.097332 1.429670 2.039970 0.000000 20 O 2.039969 2.367165 3.097330 2.293479 0.000000 21 C 3.095284 2.313148 3.095283 1.413090 1.413090 22 H 3.707029 3.155567 3.707027 2.050329 2.050329 23 H 3.877301 2.931092 3.877301 2.072719 2.072719 21 22 23 21 C 0.000000 22 H 1.095563 0.000000 23 H 1.101057 1.793587 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 2.020112 -0.669432 -0.665975 2 6 0 2.020112 0.669436 -0.665972 3 6 0 0.796070 1.294981 -0.027728 4 6 0 0.695231 0.777405 1.433717 5 6 0 0.695232 -0.777411 1.433714 6 6 0 0.796072 -1.294981 -0.027734 7 1 0 2.825821 -1.278591 -1.068943 8 1 0 2.825820 1.278597 -1.068938 9 1 0 0.821451 2.387511 -0.052643 10 1 0 1.538339 1.169575 2.010322 11 1 0 1.538340 -1.169583 2.010317 12 1 0 0.821453 -2.387511 -0.052653 13 1 0 -0.215382 -1.176826 1.890251 14 1 0 -0.215383 1.176818 1.890256 15 6 0 -0.425712 0.776009 -0.827474 16 1 0 -0.398071 1.184227 -1.841244 17 6 0 -0.425712 -0.776006 -0.827477 18 1 0 -0.398073 -1.184221 -1.841247 19 8 0 -1.683369 -1.146739 -0.257554 20 8 0 -1.683371 1.146739 -0.257554 21 6 0 -2.286697 0.000000 0.306192 22 1 0 -3.353612 -0.000001 0.057294 23 1 0 -2.165026 -0.000001 1.400506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115801 1.1830422 1.0837469 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 677.1241971013 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_EXO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000772 0.000000 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850267 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 0.000027433 -0.001072941 0.000235510 2 6 0.000027401 0.001072908 0.000235545 3 6 0.001110825 -0.000597227 -0.000412617 4 6 0.000145139 -0.000262888 -0.000115603 5 6 0.000145172 0.000262901 -0.000115655 6 6 0.001110874 0.000597271 -0.000412598 7 1 -0.000189724 0.000435440 0.000045877 8 1 -0.000189689 -0.000435412 0.000045854 9 1 -0.000148645 0.000606487 0.000173059 10 1 0.000318293 -0.000008102 0.000062705 11 1 0.000318302 0.000008086 0.000062714 12 1 -0.000148654 -0.000606501 0.000173052 13 1 -0.000332376 -0.000114625 0.000193704 14 1 -0.000332354 0.000114611 0.000193666 15 6 -0.000804594 0.001270123 0.000980679 16 1 -0.000138924 0.000282004 -0.000626832 17 6 -0.000804666 -0.001270175 0.000980761 18 1 -0.000138881 -0.000282027 -0.000626845 19 8 0.000552684 0.001259255 -0.000662381 20 8 0.000552688 -0.001259151 -0.000662265 21 6 -0.000284941 -0.000000072 -0.000580043 22 1 -0.000837327 -0.000000001 0.000006971 23 1 0.000041963 0.000000034 0.000824741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270175 RMS 0.000562867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841640 RMS 0.000283143 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5547D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20800 0.23681 0.24185 Eigenvalues --- 0.25477 0.25785 0.27284 0.27767 0.27806 Eigenvalues --- 0.30069 0.32623 0.32905 0.32939 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34298 0.35731 0.36101 0.36216 0.36760 Eigenvalues --- 0.38189 0.39346 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66126320D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02739 -0.02739 Iteration 1 RMS(Cart)= 0.00484180 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53009 0.00053 0.00012 0.00129 0.00141 2.53151 R2 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R6 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R7 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R8 2.92858 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.93818 -0.00005 0.00007 -0.00017 -0.00009 2.93808 R10 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R11 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R12 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R13 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R14 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R15 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R16 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R17 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R18 2.93288 0.00083 0.00013 0.00307 0.00320 2.93608 R19 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R20 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R21 2.70169 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R22 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R23 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R24 2.07031 0.00081 0.00012 0.00258 0.00270 2.07301 R25 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 A1 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A2 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A3 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A4 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A5 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A6 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A7 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A8 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A9 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A10 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A11 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A12 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A13 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A14 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A15 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A16 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A17 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94467 A18 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A19 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A20 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A21 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94467 A22 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A23 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A24 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A25 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A26 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A27 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A28 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A29 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A30 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A31 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A32 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A33 1.98337 0.00070 -0.00009 0.00578 0.00569 1.98906 A34 1.95348 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A35 1.87033 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A36 1.83311 -0.00041 -0.00007 -0.00173 -0.00180 1.83130 A37 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A38 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A39 1.98337 0.00070 -0.00009 0.00578 0.00569 1.98906 A40 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A41 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A42 1.87033 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A43 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90455 A44 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90455 A45 1.89347 -0.00082 0.00014 -0.00301 -0.00287 1.89060 A46 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A47 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A48 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A49 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A50 1.91072 -0.00013 -0.00083 -0.00284 -0.00367 1.90704 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12471 -0.00002 -0.00016 0.00127 0.00111 3.12582 D3 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00849 -0.00004 0.00009 -0.00053 -0.00044 -1.00893 D6 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D7 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D8 2.11669 -0.00007 -0.00006 0.00065 0.00059 2.11728 D9 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02445 D10 -2.12925 0.00009 -0.00015 0.00150 0.00135 -2.12790 D11 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D12 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D13 -1.02875 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D14 -2.11669 0.00007 0.00006 -0.00065 -0.00059 -2.11728 D15 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02445 D16 2.12925 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D17 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95699 D18 1.16580 -0.00009 0.00015 -0.00268 -0.00253 1.16327 D19 -3.08695 -0.00004 0.00031 -0.00152 -0.00121 -3.08816 D20 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D21 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D22 1.03443 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D23 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D24 -3.10854 -0.00005 -0.00001 -0.00273 -0.00274 -3.11129 D25 -1.07811 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D26 -1.17282 -0.00005 0.00022 0.00217 0.00238 -1.17044 D27 0.97569 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D28 3.01995 -0.00018 -0.00014 0.00088 0.00074 3.02069 D29 3.08135 0.00012 0.00027 0.00340 0.00367 3.08503 D30 -1.05331 0.00015 0.00004 0.00101 0.00105 -1.05226 D31 0.99094 -0.00002 -0.00008 0.00211 0.00203 0.99297 D32 0.95925 0.00009 0.00026 0.00447 0.00473 0.96398 D33 3.10777 0.00013 0.00003 0.00208 0.00211 3.10987 D34 -1.13116 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D37 -2.10441 -0.00005 0.00021 -0.00143 -0.00122 -2.10564 D38 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07702 0.00000 0.00006 0.00049 0.00055 2.07757 D41 2.10442 0.00005 -0.00021 0.00143 0.00122 2.10564 D42 -2.07702 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95699 D45 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D46 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D47 -1.16580 0.00009 -0.00015 0.00268 0.00253 -1.16327 D48 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D49 3.10854 0.00005 0.00001 0.00273 0.00274 3.11129 D50 3.08695 0.00004 -0.00031 0.00153 0.00121 3.08816 D51 -1.03444 0.00001 -0.00019 0.00195 0.00176 -1.03267 D52 1.07811 0.00000 -0.00015 0.00158 0.00143 1.07954 D53 -0.97569 0.00001 0.00001 0.00022 0.00024 -0.97545 D54 1.17283 0.00005 -0.00022 -0.00217 -0.00238 1.17044 D55 -3.01995 0.00018 0.00014 -0.00088 -0.00074 -3.02068 D56 1.05332 -0.00015 -0.00004 -0.00101 -0.00105 1.05227 D57 -3.08135 -0.00012 -0.00027 -0.00340 -0.00367 -3.08503 D58 -0.99094 0.00002 0.00008 -0.00211 -0.00203 -0.99297 D59 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10987 D60 -0.95925 -0.00009 -0.00026 -0.00447 -0.00473 -0.96398 D61 1.13116 0.00004 0.00010 -0.00318 -0.00308 1.12808 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12312 0.00013 0.00016 0.00225 0.00241 -2.12071 D64 2.13653 0.00052 -0.00013 0.00561 0.00547 2.14200 D65 2.12312 -0.00013 -0.00015 -0.00225 -0.00241 2.12071 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02354 0.00039 -0.00029 0.00335 0.00306 -2.02047 D68 -2.13653 -0.00052 0.00013 -0.00560 -0.00547 -2.14200 D69 2.02353 -0.00039 0.00029 -0.00335 -0.00306 2.02047 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89066 0.00006 0.00023 -0.00252 -0.00230 -1.89295 D72 2.27925 -0.00011 0.00010 -0.00399 -0.00389 2.27535 D73 0.19915 0.00000 0.00017 -0.00103 -0.00086 0.19829 D74 1.89066 -0.00006 -0.00023 0.00252 0.00229 1.89296 D75 -0.19914 0.00000 -0.00017 0.00103 0.00086 -0.19829 D76 -2.27924 0.00011 -0.00010 0.00399 0.00389 -2.27535 D77 0.33310 -0.00015 0.00033 -0.00232 -0.00199 0.33111 D78 2.40172 -0.00004 0.00074 0.00057 0.00131 2.40304 D79 -1.78191 0.00010 -0.00006 -0.00106 -0.00112 -1.78303 D80 -0.33310 0.00015 -0.00033 0.00232 0.00199 -0.33111 D81 -2.40172 0.00004 -0.00074 -0.00057 -0.00131 -2.40304 D82 1.78191 -0.00010 0.00006 0.00106 0.00112 1.78303 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027630 0.001800 NO RMS Displacement 0.004839 0.001200 NO Predicted change in Energy=-3.139001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013487 -0.669803 -0.665801 2 6 0 2.013486 0.669812 -0.665794 3 6 0 0.791754 1.295686 -0.025064 4 6 0 0.696663 0.777376 1.436991 5 6 0 0.696664 -0.777390 1.436983 6 6 0 0.791756 -1.295685 -0.025076 7 1 0 2.819012 -1.276081 -1.072186 8 1 0 2.819010 1.276095 -1.072174 9 1 0 0.816068 2.389112 -0.048142 10 1 0 1.543809 1.168032 2.009283 11 1 0 1.543810 -1.168050 2.009271 12 1 0 0.816071 -2.389111 -0.048166 13 1 0 -0.211909 -1.177182 1.898381 14 1 0 -0.211910 1.177162 1.898393 15 6 0 -0.433271 0.776858 -0.822954 16 1 0 -0.405459 1.184046 -1.838196 17 6 0 -0.433270 -0.776851 -0.822961 18 1 0 -0.405459 -1.184029 -1.838207 19 8 0 -1.692244 -1.144771 -0.257276 20 8 0 -1.692246 1.144771 -0.257267 21 6 0 -2.299574 -0.000002 0.303752 22 1 0 -3.367481 -0.000002 0.052825 23 1 0 -2.183501 -0.000007 1.400282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339615 0.000000 3 C 2.401316 1.514887 0.000000 4 C 2.872296 2.483404 1.554120 0.000000 5 C 2.483404 2.872296 2.538555 1.554766 0.000000 6 C 1.514887 2.401316 2.591370 2.538555 1.554120 7 H 1.087011 2.144883 3.438055 3.875180 3.324002 8 H 2.144883 1.087011 2.281796 3.324002 3.875180 9 H 3.342495 2.184330 1.093940 2.194896 3.499512 10 H 3.279376 2.761314 2.172659 1.094435 2.197692 11 H 2.761314 3.279376 3.282393 2.197692 1.094435 12 H 2.184330 3.342495 3.684949 3.499512 2.194896 13 H 3.432907 3.865069 3.289689 2.204241 1.094635 14 H 3.865070 3.432907 2.172804 1.094635 2.204241 15 C 2.846778 2.454134 1.551289 2.526677 2.966437 16 H 3.265358 2.736833 2.175599 3.479497 3.973500 17 C 2.454135 2.846779 2.536283 2.966437 2.526677 18 H 2.736834 3.265359 3.296937 3.973500 3.479497 19 O 3.758314 4.146327 3.489985 3.503151 2.951672 20 O 4.146328 3.758315 2.499390 2.951673 3.503152 21 C 4.471147 4.471147 3.367972 3.296359 3.296359 22 H 5.469906 5.469906 4.357076 4.363198 4.363198 23 H 4.725678 4.725677 3.544372 2.983457 2.983458 6 7 8 9 10 6 C 0.000000 7 H 2.281796 0.000000 8 H 3.438055 2.552175 0.000000 9 H 3.684949 4.300475 2.509826 0.000000 10 H 3.282393 4.134644 3.336644 2.500728 0.000000 11 H 2.172659 3.336644 4.134644 4.173244 2.336083 12 H 1.093940 2.509826 4.300475 4.778223 4.173244 13 H 2.172804 4.245060 4.901962 4.190959 2.931701 14 H 3.289689 4.901962 4.245060 2.512879 1.759241 15 C 2.536283 3.854091 3.299800 2.181867 3.476122 16 H 3.296936 4.127494 3.315489 2.479638 4.313119 17 C 1.551289 3.299801 3.854091 3.490631 3.963965 18 H 2.175600 3.315490 4.127495 4.178970 4.912740 19 O 2.499390 4.586148 5.184213 4.338628 4.578033 20 O 3.489986 5.184213 4.586148 2.807803 3.950929 21 C 3.367973 5.451744 5.451743 3.941944 4.364027 22 H 4.357076 6.416130 6.416130 4.818728 5.414130 23 H 3.544373 5.724212 5.724211 4.099175 3.953231 11 12 13 14 15 11 H 0.000000 12 H 2.500728 0.000000 13 H 1.759241 2.512879 0.000000 14 H 2.931701 4.190959 2.354344 0.000000 15 C 3.963965 3.490631 3.357519 2.759524 0.000000 16 H 4.912740 4.178970 4.424349 3.741605 1.094208 17 C 3.476122 2.181867 2.759523 3.357519 1.553708 18 H 4.313119 2.479638 3.741604 4.424349 2.208300 19 O 3.950928 2.807802 2.615206 3.497095 2.365938 20 O 4.578035 4.338629 3.497096 2.615208 1.428419 21 C 4.364028 3.941945 2.878705 2.878704 2.314317 22 H 5.414130 4.818729 3.840503 3.840503 3.159128 23 H 3.953232 4.099177 2.349685 2.349683 2.934212 16 17 18 19 20 16 H 0.000000 17 C 2.208300 0.000000 18 H 2.368074 1.094208 0.000000 19 O 3.094916 1.428419 2.038798 0.000000 20 O 2.038798 2.365937 3.094915 2.289542 0.000000 21 C 3.094767 2.314318 3.094766 1.412125 1.412125 22 H 3.708302 3.159128 3.708301 2.052578 2.052578 23 H 3.879581 2.934213 3.879581 2.073479 2.073480 21 22 23 21 C 0.000000 22 H 1.096991 0.000000 23 H 1.102656 1.793725 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 2.017707 -0.669806 -0.672285 2 6 0 2.017707 0.669808 -0.672284 3 6 0 0.797514 1.295685 -0.028631 4 6 0 0.705925 0.777382 1.433649 5 6 0 0.705925 -0.777384 1.433647 6 6 0 0.797515 -1.295685 -0.028634 7 1 0 2.822257 -1.276086 -1.080597 8 1 0 2.822256 1.276089 -1.080594 9 1 0 0.821773 2.389111 -0.051773 10 1 0 1.554440 1.168040 2.003908 11 1 0 1.554440 -1.168043 2.003906 12 1 0 0.821774 -2.389111 -0.051777 13 1 0 -0.201540 -1.177174 1.897222 14 1 0 -0.201540 1.177170 1.897224 15 6 0 -0.429419 0.776855 -0.823583 16 1 0 -0.404039 1.184038 -1.838890 17 6 0 -0.429419 -0.776854 -0.823584 18 1 0 -0.404040 -1.184036 -1.838892 19 8 0 -1.687035 -1.144771 -0.254884 20 8 0 -1.687035 1.144771 -0.254884 21 6 0 -2.293018 0.000000 0.307593 22 1 0 -3.361523 0.000000 0.059225 23 1 0 -2.174319 0.000000 1.403842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116217 1.1797058 1.0812205 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 676.7341097663 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_EXO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001528 0.000000 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876132 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 -0.000076120 0.000008234 0.000005438 2 6 -0.000076133 -0.000008235 0.000005442 3 6 0.000165275 -0.000129784 -0.000055717 4 6 -0.000081435 -0.000175408 -0.000143191 5 6 -0.000081422 0.000175407 -0.000143216 6 6 0.000165286 0.000129804 -0.000055704 7 1 -0.000061256 0.000054525 0.000022188 8 1 -0.000061245 -0.000054518 0.000022187 9 1 -0.000028034 0.000069423 0.000038414 10 1 0.000028252 0.000072479 0.000014768 11 1 0.000028250 -0.000072485 0.000014772 12 1 -0.000028040 -0.000069427 0.000038410 13 1 -0.000136007 -0.000009935 0.000080171 14 1 -0.000136004 0.000009932 0.000080156 15 6 -0.000171455 0.000357486 0.000059061 16 1 0.000000416 0.000110250 -0.000044164 17 6 -0.000171479 -0.000357495 0.000059108 18 1 0.000000428 -0.000110265 -0.000044157 19 8 0.000254190 -0.000255287 -0.000148197 20 8 0.000254218 0.000255334 -0.000148147 21 6 -0.000053575 -0.000000032 0.000600332 22 1 0.000117835 -0.000000010 -0.000266734 23 1 0.000148054 0.000000009 0.000008780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600332 RMS 0.000144299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329784 RMS 0.000089312 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= -2.59D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6565D-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 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08134 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10290 Eigenvalues --- 0.11818 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21037 0.23986 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27808 0.28344 Eigenvalues --- 0.30260 0.32560 0.32905 0.32939 0.32945 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33874 0.35276 0.36092 0.36216 0.36237 Eigenvalues --- 0.38317 0.39348 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83438103D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84468 0.16801 -0.01269 Iteration 1 RMS(Cart)= 0.00206756 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 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 2.53151 0.00002 -0.00016 -0.00001 -0.00018 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R6 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R7 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R8 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R9 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R10 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R11 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R12 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R15 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R16 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R17 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R18 2.93608 0.00033 -0.00044 0.00217 0.00174 2.93782 R19 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R20 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R21 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R22 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R23 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R24 2.07301 -0.00005 -0.00037 0.00035 -0.00001 2.07300 R25 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A7 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A8 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A9 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85622 A10 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A14 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A15 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A16 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A17 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A18 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A21 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A22 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A23 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A24 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A25 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A26 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A27 1.85578 0.00003 -0.00005 0.00049 0.00043 1.85622 A28 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A29 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A30 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A31 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A32 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A33 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A34 1.95209 0.00000 0.00013 0.00084 0.00097 1.95306 A35 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86951 A36 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A39 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A40 1.95209 0.00000 0.00013 0.00084 0.00097 1.95306 A41 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A42 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86951 A43 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 A44 1.90455 -0.00019 -0.00059 0.00034 -0.00025 1.90430 A45 1.89060 0.00017 0.00051 -0.00057 -0.00007 1.89053 A46 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A47 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A48 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A49 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A50 1.90704 0.00022 0.00019 0.00150 0.00168 1.90873 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D3 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D6 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D7 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D8 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D9 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D10 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D11 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D12 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D13 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D14 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D15 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D16 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D17 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D18 1.16327 0.00006 0.00046 0.00051 0.00097 1.16424 D19 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08730 D20 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D21 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D22 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D23 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D24 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11003 D25 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D26 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D27 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D28 3.02069 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D29 3.08503 -0.00008 -0.00044 -0.00156 -0.00200 3.08303 D30 -1.05226 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D31 0.99297 -0.00006 -0.00035 -0.00151 -0.00186 0.99111 D32 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D33 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D34 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D37 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D38 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D41 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D42 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07757 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D45 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D46 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D47 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16424 D48 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D49 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11003 D50 3.08816 -0.00005 -0.00033 -0.00053 -0.00087 3.08730 D51 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D52 1.07954 -0.00006 -0.00029 -0.00086 -0.00116 1.07838 D53 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D54 1.17044 0.00006 0.00027 0.00127 0.00154 1.17198 D55 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01929 D56 1.05227 0.00005 0.00014 0.00058 0.00072 1.05299 D57 -3.08503 0.00008 0.00044 0.00156 0.00200 -3.08303 D58 -0.99297 0.00006 0.00035 0.00151 0.00186 -0.99110 D59 -3.10987 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D60 -0.96398 0.00000 0.00062 0.00015 0.00076 -0.96322 D61 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12870 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12071 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D64 2.14200 -0.00017 -0.00091 -0.00077 -0.00169 2.14031 D65 2.12071 0.00006 0.00030 0.00063 0.00093 2.12165 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02047 -0.00011 -0.00061 -0.00014 -0.00075 -2.02123 D68 -2.14200 0.00017 0.00091 0.00077 0.00169 -2.14031 D69 2.02047 0.00011 0.00061 0.00014 0.00075 2.02123 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89295 0.00010 0.00046 0.00201 0.00247 -1.89049 D72 2.27535 0.00010 0.00065 0.00189 0.00254 2.27790 D73 0.19829 0.00003 0.00021 0.00115 0.00136 0.19965 D74 1.89296 -0.00010 -0.00046 -0.00201 -0.00247 1.89049 D75 -0.19829 -0.00003 -0.00021 -0.00115 -0.00136 -0.19965 D76 -2.27535 -0.00010 -0.00065 -0.00189 -0.00254 -2.27789 D77 0.33111 0.00008 0.00046 0.00186 0.00233 0.33344 D78 2.40304 -0.00011 0.00014 0.00004 0.00018 2.40321 D79 -1.78303 0.00003 0.00015 0.00157 0.00172 -1.78131 D80 -0.33111 -0.00008 -0.00046 -0.00186 -0.00233 -0.33344 D81 -2.40304 0.00011 -0.00014 -0.00004 -0.00018 -2.40321 D82 1.78303 -0.00003 -0.00015 -0.00157 -0.00172 1.78131 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012623 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-3.897063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013866 -0.669757 -0.665596 2 6 0 2.013865 0.669766 -0.665590 3 6 0 0.791914 1.295714 -0.025859 4 6 0 0.694297 0.777299 1.435931 5 6 0 0.694298 -0.777312 1.435924 6 6 0 0.791916 -1.295713 -0.025871 7 1 0 2.819597 -1.275746 -1.071657 8 1 0 2.819596 1.275760 -1.071645 9 1 0 0.816092 2.389286 -0.048395 10 1 0 1.540455 1.168384 2.009561 11 1 0 1.540457 -1.168402 2.009550 12 1 0 0.816095 -2.389285 -0.048418 13 1 0 -0.215332 -1.176850 1.896010 14 1 0 -0.215334 1.176831 1.896021 15 6 0 -0.432899 0.777317 -0.824083 16 1 0 -0.405767 1.185548 -1.839097 17 6 0 -0.432898 -0.777310 -0.824090 18 1 0 -0.405766 -1.185531 -1.839108 19 8 0 -1.690845 -1.144930 -0.256727 20 8 0 -1.690847 1.144930 -0.256717 21 6 0 -2.296222 -0.000003 0.306661 22 1 0 -3.364457 -0.000002 0.057169 23 1 0 -2.176821 -0.000007 1.402925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872568 2.483790 1.554063 0.000000 5 C 2.483790 2.872568 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591427 2.538458 1.554063 7 H 1.086881 2.144554 3.437673 3.875550 3.324649 8 H 2.144554 1.086881 2.281569 3.324649 3.875550 9 H 3.342655 2.184569 1.094072 2.194667 3.499340 10 H 3.280144 2.762095 2.172432 1.094524 2.197902 11 H 2.762095 3.280144 3.282540 2.197902 1.094524 12 H 2.184569 3.342655 3.685147 3.499340 2.194667 13 H 3.433408 3.865372 3.289634 2.204040 1.094869 14 H 3.865372 3.433409 2.173086 1.094869 2.204040 15 C 2.847069 2.454250 1.551149 2.525516 2.965649 16 H 3.267091 2.738206 2.175870 3.478882 3.973502 17 C 2.454250 2.847069 2.536684 2.965649 2.525516 18 H 2.738206 3.267091 3.298316 3.973503 3.478882 19 O 3.757373 4.145500 3.489145 3.499851 2.947731 20 O 4.145500 3.757373 2.498026 2.947732 3.499852 21 C 4.468861 4.468861 3.365418 3.289781 3.289781 22 H 5.467845 5.467845 4.354446 4.356452 4.356452 23 H 4.721144 4.721144 3.540297 2.974662 2.974663 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437673 2.551506 0.000000 9 H 3.685147 4.300414 2.510181 0.000000 10 H 3.282540 4.135684 3.337897 2.500098 0.000000 11 H 2.172432 3.337897 4.135684 4.173366 2.336786 12 H 1.094072 2.510181 4.300414 4.778572 4.173366 13 H 2.173086 4.245895 4.902352 4.190689 2.931861 14 H 3.289634 4.902352 4.245895 2.512895 1.759477 15 C 2.536684 3.854231 3.299765 2.181769 3.475140 16 H 3.298316 4.129153 3.316637 2.479625 4.312800 17 C 1.551149 3.299766 3.854231 3.491276 3.963512 18 H 2.175870 3.316638 4.129154 4.180779 4.913344 19 O 2.498026 4.585337 5.183426 4.338066 4.574799 20 O 3.489146 5.183426 4.585337 2.806521 3.946882 21 C 3.365418 5.449669 5.449669 3.939704 4.357189 22 H 4.354446 6.414383 6.414383 4.816310 5.406952 23 H 3.540298 5.719725 5.719725 4.095434 3.943512 11 12 13 14 15 11 H 0.000000 12 H 2.500098 0.000000 13 H 1.759477 2.512895 0.000000 14 H 2.931861 4.190689 2.353681 0.000000 15 C 3.963512 3.491276 3.356338 2.757881 0.000000 16 H 4.913344 4.180778 4.423597 3.739980 1.094369 17 C 3.475140 2.181769 2.757881 3.356338 1.554627 18 H 4.312800 2.479625 3.739980 4.423597 2.209929 19 O 3.946881 2.806521 2.610063 3.493140 2.366295 20 O 4.574800 4.338067 3.493141 2.610065 1.428102 21 C 4.357189 3.939704 2.870732 2.870732 2.314040 22 H 5.406952 4.816310 3.831879 3.831879 3.158301 23 H 3.943513 4.095435 2.339985 2.339984 2.933438 16 17 18 19 20 16 H 0.000000 17 C 2.209929 0.000000 18 H 2.371078 1.094369 0.000000 19 O 3.096199 1.428102 2.038874 0.000000 20 O 2.038874 2.366295 3.096198 2.289860 0.000000 21 C 3.095744 2.314040 3.095743 1.412354 1.412354 22 H 3.708801 3.158301 3.708801 2.051918 2.051918 23 H 3.879804 2.933438 3.879804 2.073997 2.073997 21 22 23 21 C 0.000000 22 H 1.096983 0.000000 23 H 1.102747 1.794864 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 2.018643 -0.669761 -0.669542 2 6 0 2.018643 0.669762 -0.669541 3 6 0 0.797442 1.295713 -0.028382 4 6 0 0.701536 0.777304 1.433523 5 6 0 0.701537 -0.777306 1.433522 6 6 0 0.797442 -1.295713 -0.028384 7 1 0 2.823898 -1.275752 -1.076543 8 1 0 2.823897 1.275754 -1.076542 9 1 0 0.821594 2.389286 -0.050952 10 1 0 1.548366 1.168392 2.006160 11 1 0 1.548366 -1.168394 2.006159 12 1 0 0.821594 -2.389286 -0.050954 13 1 0 -0.207555 -1.176842 1.894674 14 1 0 -0.207555 1.176839 1.894676 15 6 0 -0.428305 0.777314 -0.825169 16 1 0 -0.402361 1.185540 -1.840217 17 6 0 -0.428305 -0.777313 -0.825170 18 1 0 -0.402362 -1.185538 -1.840218 19 8 0 -1.685587 -1.144930 -0.256333 20 8 0 -1.685588 1.144930 -0.256333 21 6 0 -2.290304 0.000000 0.307758 22 1 0 -3.358831 0.000000 0.059517 23 1 0 -2.169619 0.000000 1.403881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115101 1.1809842 1.0821720 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 676.8648965428 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_EXO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000589 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879981 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 -0.000069641 -0.000046254 0.000038245 2 6 -0.000069645 0.000046255 0.000038246 3 6 0.000071534 -0.000032991 -0.000026907 4 6 0.000002746 -0.000059624 0.000021859 5 6 0.000002751 0.000059622 0.000021843 6 6 0.000071538 0.000032999 -0.000026896 7 1 -0.000000663 -0.000008610 -0.000004488 8 1 -0.000000661 0.000008610 -0.000004486 9 1 -0.000000223 -0.000013141 0.000003826 10 1 -0.000010237 0.000010819 0.000020255 11 1 -0.000010239 -0.000010821 0.000020258 12 1 -0.000000225 0.000013141 0.000003823 13 1 0.000042918 -0.000008714 -0.000009756 14 1 0.000042918 0.000008713 -0.000009761 15 6 -0.000053330 0.000088871 -0.000018888 16 1 -0.000019509 -0.000013463 0.000027597 17 6 -0.000053340 -0.000088878 -0.000018870 18 1 -0.000019504 0.000013455 0.000027603 19 8 0.000072393 -0.000089302 -0.000084339 20 8 0.000072410 0.000089333 -0.000084313 21 6 -0.000225143 -0.000000020 0.000206806 22 1 0.000093677 -0.000000007 -0.000026177 23 1 0.000059474 0.000000005 -0.000115479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225143 RMS 0.000057735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109146 RMS 0.000024750 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.85D-06 DEPred=-3.90D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2907D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01258 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05829 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08867 0.09293 0.10261 0.10338 Eigenvalues --- 0.11814 0.11994 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20659 0.23360 0.24195 Eigenvalues --- 0.25475 0.25787 0.27742 0.27808 0.28799 Eigenvalues --- 0.29800 0.32400 0.32905 0.32935 0.32939 Eigenvalues --- 0.33153 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34720 0.35317 0.36089 0.36216 0.36701 Eigenvalues --- 0.37070 0.39345 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00119228D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01603 -0.01610 -0.00774 0.00781 Iteration 1 RMS(Cart)= 0.00021700 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R3 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R4 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R10 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R11 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R12 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R15 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R16 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R19 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R20 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R21 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 R25 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A7 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A8 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A9 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A14 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A15 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A16 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A17 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A18 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A21 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A22 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A23 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A24 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A26 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A27 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A28 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A29 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A30 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A31 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A32 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A33 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A34 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A35 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A36 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A39 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A43 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A44 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A45 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A47 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A48 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A49 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D3 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D6 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D7 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D8 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D9 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D10 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D11 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D12 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D13 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D14 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D15 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D16 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D17 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D18 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D19 -3.08730 -0.00001 -0.00007 -0.00005 -0.00012 -3.08742 D20 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D21 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D22 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D23 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D24 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D25 -1.07838 -0.00001 -0.00002 -0.00007 -0.00010 -1.07848 D26 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D27 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D28 3.01929 0.00002 0.00002 0.00015 0.00016 3.01945 D29 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D30 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D31 0.99111 0.00002 -0.00001 0.00012 0.00011 0.99122 D32 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D33 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D34 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D37 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D38 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D41 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D42 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D45 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D46 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D47 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D48 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D49 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D50 3.08730 0.00001 0.00007 0.00005 0.00012 3.08742 D51 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D52 1.07838 0.00001 0.00002 0.00007 0.00010 1.07848 D53 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D54 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D55 -3.01929 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D56 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D57 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D58 -0.99110 -0.00002 0.00001 -0.00012 -0.00011 -0.99122 D59 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D60 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D61 1.12870 -0.00001 -0.00002 -0.00009 -0.00010 1.12860 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D64 2.14031 0.00001 0.00001 0.00009 0.00010 2.14041 D65 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02123 0.00001 0.00007 0.00011 0.00018 -2.02105 D68 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14041 D69 2.02123 -0.00001 -0.00007 -0.00010 -0.00018 2.02105 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89049 0.00001 -0.00003 0.00033 0.00031 -1.89018 D72 2.27790 0.00000 0.00001 0.00020 0.00021 2.27811 D73 0.19965 0.00000 -0.00003 0.00029 0.00026 0.19991 D74 1.89049 -0.00001 0.00003 -0.00033 -0.00031 1.89018 D75 -0.19965 0.00000 0.00003 -0.00029 -0.00026 -0.19991 D76 -2.27789 0.00000 -0.00001 -0.00020 -0.00021 -2.27810 D77 0.33344 0.00000 -0.00006 0.00050 0.00044 0.33388 D78 2.40321 -0.00002 -0.00021 0.00040 0.00019 2.40340 D79 -1.78131 0.00004 0.00004 0.00082 0.00087 -1.78045 D80 -0.33344 0.00000 0.00006 -0.00050 -0.00044 -0.33388 D81 -2.40321 0.00002 0.00021 -0.00040 -0.00019 -2.40340 D82 1.78131 -0.00004 -0.00004 -0.00082 -0.00087 1.78045 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001375 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.344384D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5546 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0949 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0949 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5511 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,20) 1.4281 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8866 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6975 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4097 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8866 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6975 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.065 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7394 -DE/DX = 0.0 ! ! A9 A(2,3,15) 106.3534 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7443 -DE/DX = 0.0 ! ! A11 A(4,3,15) 108.8422 -DE/DX = 0.0 ! ! A12 A(9,3,15) 109.9316 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4864 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9788 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.0097 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9353 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.4024 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.9576 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4864 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9353 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.4024 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9788 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.0097 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.9576 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.065 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7394 -DE/DX = 0.0 ! ! A27 A(1,6,17) 106.3534 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7443 -DE/DX = 0.0 ! ! A29 A(5,6,17) 108.8422 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.9316 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.4536 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5241 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.8951 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9022 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.1152 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9168 -DE/DX = 0.0 ! ! A37 A(6,17,15) 109.5241 -DE/DX = 0.0 ! ! A38 A(6,17,18) 109.4537 -DE/DX = 0.0 ! ! A39 A(6,17,19) 113.8951 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9022 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9168 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.1153 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.1086 -DE/DX = 0.0 ! ! A44 A(15,20,21) 109.1086 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3196 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.067 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4959 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.067 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4959 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.362 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1129 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.1129 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7681 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5028 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 58.9591 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.3665 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -1.3627 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -121.9064 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7681 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.5028 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -58.9591 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.3665 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.3627 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 121.9064 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7942 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.7063 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -176.8891 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.733 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.2326 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 59.172 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 60.3082 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) -178.1913 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) -61.7868 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -67.1493 -DE/DX = 0.0 ! ! D27 D(2,3,15,17) 55.8746 -DE/DX = 0.0 ! ! D28 D(2,3,15,20) 172.9924 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 176.6445 -DE/DX = 0.0 ! ! D30 D(4,3,15,17) -60.3317 -DE/DX = 0.0 ! ! D31 D(4,3,15,20) 56.7862 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) 55.1884 -DE/DX = 0.0 ! ! D33 D(9,3,15,17) 178.2123 -DE/DX = 0.0 ! ! D34 D(9,3,15,20) -64.6699 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.3137 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.6506 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.3137 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 119.0357 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.6506 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -119.0357 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7942 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.733 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -60.3082 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.7063 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.2326 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 178.1913 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.8891 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.172 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 61.7868 -DE/DX = 0.0 ! ! D53 D(1,6,17,15) -55.8745 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) 67.1494 -DE/DX = 0.0 ! ! D55 D(1,6,17,19) -172.9923 -DE/DX = 0.0 ! ! D56 D(5,6,17,15) 60.3317 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) -176.6444 -DE/DX = 0.0 ! ! D58 D(5,6,17,19) -56.7861 -DE/DX = 0.0 ! ! D59 D(12,6,17,15) -178.2123 -DE/DX = 0.0 ! ! D60 D(12,6,17,18) -55.1884 -DE/DX = 0.0 ! ! D61 D(12,6,17,19) 64.6699 -DE/DX = 0.0 ! ! D62 D(3,15,17,6) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.5615 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 122.6308 -DE/DX = 0.0 ! ! D65 D(16,15,17,6) 121.5614 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -115.8077 -DE/DX = 0.0 ! ! D68 D(20,15,17,6) -122.6309 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 115.8077 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -108.3168 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 130.5138 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 11.439 -DE/DX = 0.0 ! ! D74 D(6,17,19,21) 108.3169 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -11.4389 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -130.5137 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 19.1047 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 137.694 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -102.0618 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -19.1047 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -137.694 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 102.0617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013866 -0.669757 -0.665596 2 6 0 2.013865 0.669766 -0.665590 3 6 0 0.791914 1.295714 -0.025859 4 6 0 0.694297 0.777299 1.435931 5 6 0 0.694298 -0.777312 1.435924 6 6 0 0.791916 -1.295713 -0.025871 7 1 0 2.819597 -1.275746 -1.071657 8 1 0 2.819596 1.275760 -1.071645 9 1 0 0.816092 2.389286 -0.048395 10 1 0 1.540455 1.168384 2.009561 11 1 0 1.540457 -1.168402 2.009550 12 1 0 0.816095 -2.389285 -0.048418 13 1 0 -0.215332 -1.176850 1.896010 14 1 0 -0.215334 1.176831 1.896021 15 6 0 -0.432899 0.777317 -0.824083 16 1 0 -0.405767 1.185548 -1.839097 17 6 0 -0.432898 -0.777310 -0.824090 18 1 0 -0.405766 -1.185531 -1.839108 19 8 0 -1.690845 -1.144930 -0.256727 20 8 0 -1.690847 1.144930 -0.256717 21 6 0 -2.296222 -0.000003 0.306661 22 1 0 -3.364457 -0.000002 0.057169 23 1 0 -2.176821 -0.000007 1.402925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872568 2.483790 1.554063 0.000000 5 C 2.483790 2.872568 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591427 2.538458 1.554063 7 H 1.086881 2.144554 3.437673 3.875550 3.324649 8 H 2.144554 1.086881 2.281569 3.324649 3.875550 9 H 3.342655 2.184569 1.094072 2.194667 3.499340 10 H 3.280144 2.762095 2.172432 1.094524 2.197902 11 H 2.762095 3.280144 3.282540 2.197902 1.094524 12 H 2.184569 3.342655 3.685147 3.499340 2.194667 13 H 3.433408 3.865372 3.289634 2.204040 1.094869 14 H 3.865372 3.433409 2.173086 1.094869 2.204040 15 C 2.847069 2.454250 1.551149 2.525516 2.965649 16 H 3.267091 2.738206 2.175870 3.478882 3.973502 17 C 2.454250 2.847069 2.536684 2.965649 2.525516 18 H 2.738206 3.267091 3.298316 3.973503 3.478882 19 O 3.757373 4.145500 3.489145 3.499851 2.947731 20 O 4.145500 3.757373 2.498026 2.947732 3.499852 21 C 4.468861 4.468861 3.365418 3.289781 3.289781 22 H 5.467845 5.467845 4.354446 4.356452 4.356452 23 H 4.721144 4.721144 3.540297 2.974662 2.974663 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437673 2.551506 0.000000 9 H 3.685147 4.300414 2.510181 0.000000 10 H 3.282540 4.135684 3.337897 2.500098 0.000000 11 H 2.172432 3.337897 4.135684 4.173366 2.336786 12 H 1.094072 2.510181 4.300414 4.778572 4.173366 13 H 2.173086 4.245895 4.902352 4.190689 2.931861 14 H 3.289634 4.902352 4.245895 2.512895 1.759477 15 C 2.536684 3.854231 3.299765 2.181769 3.475140 16 H 3.298316 4.129153 3.316637 2.479625 4.312800 17 C 1.551149 3.299766 3.854231 3.491276 3.963512 18 H 2.175870 3.316638 4.129154 4.180779 4.913344 19 O 2.498026 4.585337 5.183426 4.338066 4.574799 20 O 3.489146 5.183426 4.585337 2.806521 3.946882 21 C 3.365418 5.449669 5.449669 3.939704 4.357189 22 H 4.354446 6.414383 6.414383 4.816310 5.406952 23 H 3.540298 5.719725 5.719725 4.095434 3.943512 11 12 13 14 15 11 H 0.000000 12 H 2.500098 0.000000 13 H 1.759477 2.512895 0.000000 14 H 2.931861 4.190689 2.353681 0.000000 15 C 3.963512 3.491276 3.356338 2.757881 0.000000 16 H 4.913344 4.180778 4.423597 3.739980 1.094369 17 C 3.475140 2.181769 2.757881 3.356338 1.554627 18 H 4.312800 2.479625 3.739980 4.423597 2.209929 19 O 3.946881 2.806521 2.610063 3.493140 2.366295 20 O 4.574800 4.338067 3.493141 2.610065 1.428102 21 C 4.357189 3.939704 2.870732 2.870732 2.314040 22 H 5.406952 4.816310 3.831879 3.831879 3.158301 23 H 3.943513 4.095435 2.339985 2.339984 2.933438 16 17 18 19 20 16 H 0.000000 17 C 2.209929 0.000000 18 H 2.371078 1.094369 0.000000 19 O 3.096199 1.428102 2.038874 0.000000 20 O 2.038874 2.366295 3.096198 2.289860 0.000000 21 C 3.095744 2.314040 3.095743 1.412354 1.412354 22 H 3.708801 3.158301 3.708801 2.051918 2.051918 23 H 3.879804 2.933438 3.879804 2.073997 2.073997 21 22 23 21 C 0.000000 22 H 1.096983 0.000000 23 H 1.102747 1.794864 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 2.018643 -0.669761 -0.669542 2 6 0 2.018643 0.669762 -0.669541 3 6 0 0.797442 1.295713 -0.028382 4 6 0 0.701536 0.777304 1.433523 5 6 0 0.701537 -0.777306 1.433522 6 6 0 0.797442 -1.295713 -0.028384 7 1 0 2.823898 -1.275752 -1.076543 8 1 0 2.823897 1.275754 -1.076542 9 1 0 0.821594 2.389286 -0.050952 10 1 0 1.548366 1.168392 2.006160 11 1 0 1.548366 -1.168394 2.006159 12 1 0 0.821594 -2.389286 -0.050954 13 1 0 -0.207555 -1.176842 1.894674 14 1 0 -0.207555 1.176839 1.894676 15 6 0 -0.428305 0.777314 -0.825169 16 1 0 -0.402361 1.185540 -1.840217 17 6 0 -0.428305 -0.777313 -0.825170 18 1 0 -0.402362 -1.185538 -1.840218 19 8 0 -1.685587 -1.144930 -0.256333 20 8 0 -1.685588 1.144930 -0.256333 21 6 0 -2.290304 0.000000 0.307758 22 1 0 -3.358831 0.000000 0.059517 23 1 0 -2.169619 0.000000 1.403881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115101 1.1809842 1.0821720 ********************************************************************** 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 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 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 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.654522 -0.051474 -0.033367 -0.025714 0.345816 2 C 0.654522 4.978397 0.345816 -0.025714 -0.033367 -0.051474 3 C -0.051474 0.345816 5.070548 0.345633 -0.039856 0.009581 4 C -0.033367 -0.025714 0.345633 5.086298 0.357692 -0.039856 5 C -0.025714 -0.033367 -0.039856 0.357692 5.086298 0.345633 6 C 0.345816 -0.051474 0.009581 -0.039856 0.345633 5.070548 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 11 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H 0.005132 0.000880 0.001503 -0.032808 0.362107 -0.033509 14 H 0.000880 0.005132 -0.033509 0.362107 -0.032808 0.001503 15 C -0.017402 -0.033692 0.347115 -0.025786 -0.024581 -0.048201 16 H 0.001584 0.002431 -0.063394 0.006121 0.000110 0.003266 17 C -0.033692 -0.017402 -0.048201 -0.024581 -0.025786 0.347115 18 H 0.002431 0.001584 0.003266 0.000110 0.006121 -0.063393 19 O 0.002474 0.000846 -0.001098 0.000883 -0.001634 -0.045176 20 O 0.000846 0.002474 -0.045176 -0.001634 0.000883 -0.001098 21 C -0.000127 -0.000127 0.001076 0.000601 0.000601 0.001076 22 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 23 H -0.000110 -0.000110 0.002675 -0.001133 -0.001133 0.002675 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.002125 -0.004798 -0.035311 2 C -0.047069 0.366283 -0.035311 -0.004798 0.002125 0.006776 3 C 0.005506 -0.041981 0.370090 -0.030500 0.001613 -0.000011 4 C -0.000176 0.003483 -0.040577 0.368588 -0.030335 0.005162 5 C 0.003483 -0.000176 0.005162 -0.030335 0.368588 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001613 -0.030500 0.370090 7 H 0.592960 -0.006582 -0.000131 -0.000003 0.000493 -0.005881 8 H -0.006582 0.592960 -0.005881 0.000493 -0.000003 -0.000131 9 H -0.000131 -0.005881 0.610101 -0.002393 -0.000145 0.000000 10 H -0.000003 0.000493 -0.002393 0.591211 -0.010652 -0.000145 11 H 0.000493 -0.000003 -0.000145 -0.010652 0.591211 -0.002393 12 H -0.005881 -0.000131 0.000000 -0.000145 -0.002393 0.610101 13 H -0.000181 0.000019 -0.000134 0.004162 -0.035696 -0.001201 14 H 0.000019 -0.000181 -0.001201 -0.035696 0.004162 -0.000134 15 C 0.000008 0.002220 -0.036973 0.004510 0.000201 0.005517 16 H 0.000010 0.000333 -0.004994 -0.000159 0.000008 -0.000168 17 C 0.002220 0.000008 0.005517 0.000201 0.004510 -0.036973 18 H 0.000333 0.000010 -0.000168 0.000008 -0.000159 -0.004994 19 O -0.000051 0.000003 -0.000074 -0.000019 0.000158 0.000839 20 O 0.000003 -0.000051 0.000839 0.000158 -0.000019 -0.000074 21 C 0.000001 0.000001 -0.000360 0.000015 0.000015 -0.000360 22 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 23 H 0.000000 0.000000 0.000073 0.000022 0.000022 0.000073 13 14 15 16 17 18 1 C 0.005132 0.000880 -0.017402 0.001584 -0.033692 0.002431 2 C 0.000880 0.005132 -0.033692 0.002431 -0.017402 0.001584 3 C 0.001503 -0.033509 0.347115 -0.063394 -0.048201 0.003266 4 C -0.032808 0.362107 -0.025786 0.006121 -0.024581 0.000110 5 C 0.362107 -0.032808 -0.024581 0.000110 -0.025786 0.006121 6 C -0.033509 0.001503 -0.048201 0.003266 0.347115 -0.063393 7 H -0.000181 0.000019 0.000008 0.000010 0.002220 0.000333 8 H 0.000019 -0.000181 0.002220 0.000333 0.000008 0.000010 9 H -0.000134 -0.001201 -0.036973 -0.004994 0.005517 -0.000168 10 H 0.004162 -0.035696 0.004510 -0.000159 0.000201 0.000008 11 H -0.035696 0.004162 0.000201 0.000008 0.004510 -0.000159 12 H -0.001201 -0.000134 0.005517 -0.000168 -0.036973 -0.004994 13 H 0.587262 -0.009996 0.002526 -0.000040 -0.009894 0.000255 14 H -0.009996 0.587262 -0.009894 0.000255 0.002526 -0.000040 15 C 0.002526 -0.009894 4.895962 0.375349 0.330847 -0.036497 16 H -0.000040 0.000255 0.375349 0.615009 -0.036497 -0.006017 17 C -0.009894 0.002526 0.330847 -0.036497 4.895962 0.375349 18 H 0.000255 -0.000040 -0.036497 -0.006017 0.375349 0.615009 19 O 0.009462 -0.000389 -0.032038 0.002697 0.227049 -0.042461 20 O -0.000389 0.009462 0.227049 -0.042461 -0.032038 0.002697 21 C -0.000480 -0.000480 -0.057771 0.005694 -0.057771 0.005694 22 H 0.000119 0.000119 0.002830 0.000248 0.002830 0.000248 23 H 0.000190 0.000190 0.002012 -0.000608 0.002012 -0.000608 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 2 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 3 C -0.001098 -0.045176 0.001076 -0.000426 0.002675 4 C 0.000883 -0.001634 0.000601 0.000148 -0.001133 5 C -0.001634 0.000883 0.000601 0.000148 -0.001133 6 C -0.045176 -0.001098 0.001076 -0.000426 0.002675 7 H -0.000051 0.000003 0.000001 0.000000 0.000000 8 H 0.000003 -0.000051 0.000001 0.000000 0.000000 9 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 10 H -0.000019 0.000158 0.000015 -0.000002 0.000022 11 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 12 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 13 H 0.009462 -0.000389 -0.000480 0.000119 0.000190 14 H -0.000389 0.009462 -0.000480 0.000119 0.000190 15 C -0.032038 0.227049 -0.057771 0.002830 0.002012 16 H 0.002697 -0.042461 0.005694 0.000248 -0.000608 17 C 0.227049 -0.032038 -0.057771 0.002830 0.002012 18 H -0.042461 0.002697 0.005694 0.000248 -0.000608 19 O 8.257475 -0.048508 0.264208 -0.033600 -0.053405 20 O -0.048508 8.257475 0.264208 -0.033600 -0.053405 21 C 0.264208 0.264208 4.641960 0.373222 0.352789 22 H -0.033600 -0.033600 0.373222 0.617887 -0.073481 23 H -0.053405 -0.053405 0.352789 -0.073481 0.701780 Mulliken charges: 1 1 C -0.118215 2 C -0.118215 3 C -0.148797 4 C -0.280859 5 C -0.280859 6 C -0.148797 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.141596 11 H 0.141596 12 H 0.129801 13 H 0.150711 14 H 0.150711 15 C 0.126689 16 H 0.141226 17 C 0.126688 18 H 0.141226 19 O -0.507640 20 O -0.507640 21 C 0.206314 22 H 0.143711 23 H 0.119482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018996 4 C 0.011448 5 C 0.011448 6 C -0.018996 15 C 0.267914 17 C 0.267914 19 O -0.507640 20 O -0.507640 21 C 0.469507 Electronic spatial extent (au): = 1323.8372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0229 YYY= 0.0000 ZZZ= -2.8512 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5950 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6986 YYYY= -446.1378 ZZZZ= -383.2125 XXXY= 0.0000 XXXZ= -18.3467 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7473 ZZZY= 0.0000 XXYY= -234.1631 XXZZ= -209.6012 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768648965428D+02 E-N=-2.518922009363D+03 KE= 4.960157348041D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C9H12O2|MAS314|10- Dec-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,2.0138661397,-0.6697566749,-0.66 55964343|C,2.013865299,0.6697655315,-0.6655899121|C,0.7919144367,1.295 7138029,-0.0258586129|C,0.6942974294,0.7772985196,1.4359311237|C,0.694 2984617,-0.7773116891,1.4359236157|C,0.7919161091,-1.2957127166,-0.025 8711712|H,2.8195972609,-1.275746245,-1.071657171|H,2.8195956259,1.2757 600783,-1.0716447942|H,0.8160920058,2.3892864394,-0.0483950101|H,1.540 4554117,1.1683841432,2.009561185|H,1.5404569959,-1.1684017284,2.009549 8465|H,0.8160951113,-2.3892851026,-0.0484180937|H,-0.2153320892,-1.176 8499468,1.8960096141|H,-0.2153336316,1.1768311285,1.8960210428|C,-0.43 28987679,0.7773171928,-0.8240825601|H,-0.4057666947,1.1855475211,-1.83 90972874|C,-0.4328979144,-0.7773099608,-0.8240898463|H,-0.4057659694,- 1.1855306977,-1.8391084447|O,-1.6908449959,-1.1449296831,-0.2567267627 |O,-1.690846626,1.1449301504,-0.2567169085|C,-2.2962221715,-0.00000257 96,0.3066608294|H,-3.3644574754,-0.0000021619,0.0571692245|H,-2.176820 9511,-0.000007321,1.4029245277||Version=EM64W-G09RevD.01|State=1-A|HF= -500.58488|RMSD=8.131e-009|RMSF=5.773e-005|Dipole=0.5490511,0.0000003, 0.0427362|Quadrupole=0.3170123,-1.3378489,1.0208366,0.0000088,-1.67354 3,-0.0000104|PG=C01 [X(C9H12O2)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 6 minutes 24.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 17:45:24 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_EXO_PRODUCT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138661397,-0.6697566749,-0.6655964343 C,0,2.013865299,0.6697655315,-0.6655899121 C,0,0.7919144367,1.2957138029,-0.0258586129 C,0,0.6942974294,0.7772985196,1.4359311237 C,0,0.6942984617,-0.7773116891,1.4359236157 C,0,0.7919161091,-1.2957127166,-0.0258711712 H,0,2.8195972609,-1.275746245,-1.071657171 H,0,2.8195956259,1.2757600783,-1.0716447942 H,0,0.8160920058,2.3892864394,-0.0483950101 H,0,1.5404554117,1.1683841432,2.009561185 H,0,1.5404569959,-1.1684017284,2.0095498465 H,0,0.8160951113,-2.3892851026,-0.0484180937 H,0,-0.2153320892,-1.1768499468,1.8960096141 H,0,-0.2153336316,1.1768311285,1.8960210428 C,0,-0.4328987679,0.7773171928,-0.8240825601 H,0,-0.4057666947,1.1855475211,-1.8390972874 C,0,-0.4328979144,-0.7773099608,-0.8240898463 H,0,-0.4057659694,-1.1855306977,-1.8391084447 O,0,-1.6908449959,-1.1449296831,-0.2567267627 O,0,-1.690846626,1.1449301504,-0.2567169085 C,0,-2.2962221715,-0.0000025796,0.3066608294 H,0,-3.3644574754,-0.0000021619,0.0571692245 H,0,-2.1768209511,-0.000007321,1.4029245277 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5546 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5511 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8866 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6975 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4097 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8866 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6975 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.065 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7394 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 106.3534 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 108.8422 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 109.9316 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4864 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.9788 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.0097 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9353 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.4024 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.9576 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9353 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.4024 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.9788 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.0097 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.9576 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.065 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7394 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 106.3534 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.7443 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 108.8422 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.9316 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.4536 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5241 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 113.8951 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9022 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.1152 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.9168 calculate D2E/DX2 analytically ! ! A37 A(6,17,15) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(6,17,18) 109.4537 calculate D2E/DX2 analytically ! ! A39 A(6,17,19) 113.8951 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9022 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.9168 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.1153 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 109.1086 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 109.1086 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3196 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.067 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4959 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.067 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4959 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.362 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1129 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.1129 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7681 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5028 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 58.9591 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.3665 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -1.3627 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -121.9064 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.7681 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.5028 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -58.9591 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.3665 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 1.3627 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 121.9064 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7942 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.7063 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -176.8891 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.733 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.2326 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 59.172 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 60.3082 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) -178.1913 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) -61.7868 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -67.1493 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,17) 55.8746 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,20) 172.9924 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 176.6445 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,17) -60.3317 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,20) 56.7862 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) 55.1884 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,17) 178.2123 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,20) -64.6699 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.3137 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.6506 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.3137 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 119.0357 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.6506 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -119.0357 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7942 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.733 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -60.3082 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.7063 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.2326 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 178.1913 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 176.8891 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -59.172 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 61.7868 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,15) -55.8745 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) 67.1494 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,19) -172.9923 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,15) 60.3317 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) -176.6444 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,19) -56.7861 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,15) -178.2123 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,18) -55.1884 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,19) 64.6699 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,6) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.5615 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 122.6308 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,6) 121.5614 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -115.8077 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,6) -122.6309 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 115.8077 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -108.3168 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 130.5138 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 11.439 calculate D2E/DX2 analytically ! ! D74 D(6,17,19,21) 108.3169 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -11.4389 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -130.5137 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 19.1047 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 137.694 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -102.0618 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -19.1047 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -137.694 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 102.0617 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 2.013866 -0.669757 -0.665596 2 6 0 2.013865 0.669766 -0.665590 3 6 0 0.791914 1.295714 -0.025859 4 6 0 0.694297 0.777299 1.435931 5 6 0 0.694298 -0.777312 1.435924 6 6 0 0.791916 -1.295713 -0.025871 7 1 0 2.819597 -1.275746 -1.071657 8 1 0 2.819596 1.275760 -1.071645 9 1 0 0.816092 2.389286 -0.048395 10 1 0 1.540455 1.168384 2.009561 11 1 0 1.540457 -1.168402 2.009550 12 1 0 0.816095 -2.389285 -0.048418 13 1 0 -0.215332 -1.176850 1.896010 14 1 0 -0.215334 1.176831 1.896021 15 6 0 -0.432899 0.777317 -0.824083 16 1 0 -0.405767 1.185548 -1.839097 17 6 0 -0.432898 -0.777310 -0.824090 18 1 0 -0.405766 -1.185531 -1.839108 19 8 0 -1.690845 -1.144930 -0.256727 20 8 0 -1.690847 1.144930 -0.256717 21 6 0 -2.296222 -0.000003 0.306661 22 1 0 -3.364457 -0.000002 0.057169 23 1 0 -2.176821 -0.000007 1.402925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872568 2.483790 1.554063 0.000000 5 C 2.483790 2.872568 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591427 2.538458 1.554063 7 H 1.086881 2.144554 3.437673 3.875550 3.324649 8 H 2.144554 1.086881 2.281569 3.324649 3.875550 9 H 3.342655 2.184569 1.094072 2.194667 3.499340 10 H 3.280144 2.762095 2.172432 1.094524 2.197902 11 H 2.762095 3.280144 3.282540 2.197902 1.094524 12 H 2.184569 3.342655 3.685147 3.499340 2.194667 13 H 3.433408 3.865372 3.289634 2.204040 1.094869 14 H 3.865372 3.433409 2.173086 1.094869 2.204040 15 C 2.847069 2.454250 1.551149 2.525516 2.965649 16 H 3.267091 2.738206 2.175870 3.478882 3.973502 17 C 2.454250 2.847069 2.536684 2.965649 2.525516 18 H 2.738206 3.267091 3.298316 3.973503 3.478882 19 O 3.757373 4.145500 3.489145 3.499851 2.947731 20 O 4.145500 3.757373 2.498026 2.947732 3.499852 21 C 4.468861 4.468861 3.365418 3.289781 3.289781 22 H 5.467845 5.467845 4.354446 4.356452 4.356452 23 H 4.721144 4.721144 3.540297 2.974662 2.974663 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437673 2.551506 0.000000 9 H 3.685147 4.300414 2.510181 0.000000 10 H 3.282540 4.135684 3.337897 2.500098 0.000000 11 H 2.172432 3.337897 4.135684 4.173366 2.336786 12 H 1.094072 2.510181 4.300414 4.778572 4.173366 13 H 2.173086 4.245895 4.902352 4.190689 2.931861 14 H 3.289634 4.902352 4.245895 2.512895 1.759477 15 C 2.536684 3.854231 3.299765 2.181769 3.475140 16 H 3.298316 4.129153 3.316637 2.479625 4.312800 17 C 1.551149 3.299766 3.854231 3.491276 3.963512 18 H 2.175870 3.316638 4.129154 4.180779 4.913344 19 O 2.498026 4.585337 5.183426 4.338066 4.574799 20 O 3.489146 5.183426 4.585337 2.806521 3.946882 21 C 3.365418 5.449669 5.449669 3.939704 4.357189 22 H 4.354446 6.414383 6.414383 4.816310 5.406952 23 H 3.540298 5.719725 5.719725 4.095434 3.943512 11 12 13 14 15 11 H 0.000000 12 H 2.500098 0.000000 13 H 1.759477 2.512895 0.000000 14 H 2.931861 4.190689 2.353681 0.000000 15 C 3.963512 3.491276 3.356338 2.757881 0.000000 16 H 4.913344 4.180778 4.423597 3.739980 1.094369 17 C 3.475140 2.181769 2.757881 3.356338 1.554627 18 H 4.312800 2.479625 3.739980 4.423597 2.209929 19 O 3.946881 2.806521 2.610063 3.493140 2.366295 20 O 4.574800 4.338067 3.493141 2.610065 1.428102 21 C 4.357189 3.939704 2.870732 2.870732 2.314040 22 H 5.406952 4.816310 3.831879 3.831879 3.158301 23 H 3.943513 4.095435 2.339985 2.339984 2.933438 16 17 18 19 20 16 H 0.000000 17 C 2.209929 0.000000 18 H 2.371078 1.094369 0.000000 19 O 3.096199 1.428102 2.038874 0.000000 20 O 2.038874 2.366295 3.096198 2.289860 0.000000 21 C 3.095744 2.314040 3.095743 1.412354 1.412354 22 H 3.708801 3.158301 3.708801 2.051918 2.051918 23 H 3.879804 2.933438 3.879804 2.073997 2.073997 21 22 23 21 C 0.000000 22 H 1.096983 0.000000 23 H 1.102747 1.794864 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 2.018643 -0.669761 -0.669542 2 6 0 2.018643 0.669762 -0.669541 3 6 0 0.797442 1.295713 -0.028382 4 6 0 0.701536 0.777304 1.433523 5 6 0 0.701537 -0.777306 1.433522 6 6 0 0.797442 -1.295713 -0.028384 7 1 0 2.823898 -1.275752 -1.076543 8 1 0 2.823897 1.275754 -1.076542 9 1 0 0.821594 2.389286 -0.050952 10 1 0 1.548366 1.168392 2.006160 11 1 0 1.548366 -1.168394 2.006159 12 1 0 0.821594 -2.389286 -0.050954 13 1 0 -0.207555 -1.176842 1.894674 14 1 0 -0.207555 1.176839 1.894676 15 6 0 -0.428305 0.777314 -0.825169 16 1 0 -0.402361 1.185540 -1.840217 17 6 0 -0.428305 -0.777313 -0.825170 18 1 0 -0.402362 -1.185538 -1.840218 19 8 0 -1.685587 -1.144930 -0.256333 20 8 0 -1.685588 1.144930 -0.256333 21 6 0 -2.290304 0.000000 0.307758 22 1 0 -3.358831 0.000000 0.059517 23 1 0 -2.169619 0.000000 1.403881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115101 1.1809842 1.0821720 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 676.8648965428 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_EXO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879981 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. 50 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= 2.00D-13 5.57D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.01D-15 Solved reduced A of dimension 399 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 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 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 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 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 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.654522 -0.051474 -0.033367 -0.025714 0.345816 2 C 0.654522 4.978397 0.345816 -0.025714 -0.033367 -0.051474 3 C -0.051474 0.345816 5.070549 0.345633 -0.039856 0.009581 4 C -0.033367 -0.025714 0.345633 5.086298 0.357692 -0.039856 5 C -0.025714 -0.033367 -0.039856 0.357692 5.086298 0.345633 6 C 0.345816 -0.051474 0.009581 -0.039856 0.345633 5.070549 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 11 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H 0.005132 0.000880 0.001503 -0.032808 0.362107 -0.033509 14 H 0.000880 0.005132 -0.033509 0.362107 -0.032808 0.001503 15 C -0.017402 -0.033692 0.347115 -0.025786 -0.024581 -0.048201 16 H 0.001584 0.002431 -0.063394 0.006121 0.000110 0.003266 17 C -0.033692 -0.017402 -0.048201 -0.024581 -0.025786 0.347115 18 H 0.002431 0.001584 0.003266 0.000110 0.006121 -0.063393 19 O 0.002474 0.000846 -0.001098 0.000883 -0.001634 -0.045176 20 O 0.000846 0.002474 -0.045176 -0.001634 0.000883 -0.001098 21 C -0.000127 -0.000127 0.001076 0.000601 0.000601 0.001076 22 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 23 H -0.000110 -0.000110 0.002675 -0.001133 -0.001133 0.002675 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.002125 -0.004798 -0.035311 2 C -0.047069 0.366283 -0.035311 -0.004798 0.002125 0.006776 3 C 0.005506 -0.041981 0.370090 -0.030500 0.001613 -0.000011 4 C -0.000176 0.003483 -0.040577 0.368588 -0.030335 0.005162 5 C 0.003483 -0.000176 0.005162 -0.030335 0.368588 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001613 -0.030500 0.370090 7 H 0.592960 -0.006582 -0.000131 -0.000003 0.000493 -0.005881 8 H -0.006582 0.592960 -0.005881 0.000493 -0.000003 -0.000131 9 H -0.000131 -0.005881 0.610101 -0.002393 -0.000145 0.000000 10 H -0.000003 0.000493 -0.002393 0.591211 -0.010652 -0.000145 11 H 0.000493 -0.000003 -0.000145 -0.010652 0.591211 -0.002393 12 H -0.005881 -0.000131 0.000000 -0.000145 -0.002393 0.610101 13 H -0.000181 0.000019 -0.000134 0.004162 -0.035696 -0.001201 14 H 0.000019 -0.000181 -0.001201 -0.035696 0.004162 -0.000134 15 C 0.000008 0.002220 -0.036973 0.004510 0.000201 0.005517 16 H 0.000010 0.000333 -0.004994 -0.000159 0.000008 -0.000168 17 C 0.002220 0.000008 0.005517 0.000201 0.004510 -0.036973 18 H 0.000333 0.000010 -0.000168 0.000008 -0.000159 -0.004994 19 O -0.000051 0.000003 -0.000074 -0.000019 0.000158 0.000839 20 O 0.000003 -0.000051 0.000839 0.000158 -0.000019 -0.000074 21 C 0.000001 0.000001 -0.000360 0.000015 0.000015 -0.000360 22 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 23 H 0.000000 0.000000 0.000073 0.000022 0.000022 0.000073 13 14 15 16 17 18 1 C 0.005132 0.000880 -0.017402 0.001584 -0.033692 0.002431 2 C 0.000880 0.005132 -0.033692 0.002431 -0.017402 0.001584 3 C 0.001503 -0.033509 0.347115 -0.063394 -0.048201 0.003266 4 C -0.032808 0.362107 -0.025786 0.006121 -0.024581 0.000110 5 C 0.362107 -0.032808 -0.024581 0.000110 -0.025786 0.006121 6 C -0.033509 0.001503 -0.048201 0.003266 0.347115 -0.063393 7 H -0.000181 0.000019 0.000008 0.000010 0.002220 0.000333 8 H 0.000019 -0.000181 0.002220 0.000333 0.000008 0.000010 9 H -0.000134 -0.001201 -0.036973 -0.004994 0.005517 -0.000168 10 H 0.004162 -0.035696 0.004510 -0.000159 0.000201 0.000008 11 H -0.035696 0.004162 0.000201 0.000008 0.004510 -0.000159 12 H -0.001201 -0.000134 0.005517 -0.000168 -0.036973 -0.004994 13 H 0.587262 -0.009996 0.002526 -0.000040 -0.009894 0.000255 14 H -0.009996 0.587262 -0.009894 0.000255 0.002526 -0.000040 15 C 0.002526 -0.009894 4.895962 0.375349 0.330847 -0.036497 16 H -0.000040 0.000255 0.375349 0.615009 -0.036497 -0.006017 17 C -0.009894 0.002526 0.330847 -0.036497 4.895962 0.375349 18 H 0.000255 -0.000040 -0.036497 -0.006017 0.375349 0.615009 19 O 0.009462 -0.000389 -0.032038 0.002697 0.227049 -0.042461 20 O -0.000389 0.009462 0.227049 -0.042461 -0.032038 0.002697 21 C -0.000480 -0.000480 -0.057771 0.005694 -0.057771 0.005694 22 H 0.000119 0.000119 0.002830 0.000248 0.002830 0.000248 23 H 0.000190 0.000190 0.002012 -0.000608 0.002012 -0.000608 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 2 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 3 C -0.001098 -0.045176 0.001076 -0.000426 0.002675 4 C 0.000883 -0.001634 0.000601 0.000148 -0.001133 5 C -0.001634 0.000883 0.000601 0.000148 -0.001133 6 C -0.045176 -0.001098 0.001076 -0.000426 0.002675 7 H -0.000051 0.000003 0.000001 0.000000 0.000000 8 H 0.000003 -0.000051 0.000001 0.000000 0.000000 9 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 10 H -0.000019 0.000158 0.000015 -0.000002 0.000022 11 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 12 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 13 H 0.009462 -0.000389 -0.000480 0.000119 0.000190 14 H -0.000389 0.009462 -0.000480 0.000119 0.000190 15 C -0.032038 0.227049 -0.057771 0.002830 0.002012 16 H 0.002697 -0.042461 0.005694 0.000248 -0.000608 17 C 0.227049 -0.032038 -0.057771 0.002830 0.002012 18 H -0.042461 0.002697 0.005694 0.000248 -0.000608 19 O 8.257475 -0.048508 0.264208 -0.033600 -0.053405 20 O -0.048508 8.257475 0.264208 -0.033600 -0.053405 21 C 0.264208 0.264208 4.641959 0.373222 0.352789 22 H -0.033600 -0.033600 0.373222 0.617887 -0.073481 23 H -0.053405 -0.053405 0.352789 -0.073481 0.701780 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148797 4 C -0.280859 5 C -0.280859 6 C -0.148797 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.141596 11 H 0.141596 12 H 0.129801 13 H 0.150712 14 H 0.150712 15 C 0.126689 16 H 0.141225 17 C 0.126689 18 H 0.141225 19 O -0.507640 20 O -0.507640 21 C 0.206315 22 H 0.143711 23 H 0.119482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018996 4 C 0.011448 5 C 0.011448 6 C -0.018996 15 C 0.267914 17 C 0.267914 19 O -0.507640 20 O -0.507640 21 C 0.469507 APT charges: 1 1 C -0.029107 2 C -0.029107 3 C 0.045597 4 C 0.072401 5 C 0.072401 6 C 0.045597 7 H 0.006839 8 H 0.006839 9 H -0.046242 10 H -0.039032 11 H -0.039032 12 H -0.046242 13 H -0.023015 14 H -0.023016 15 C 0.439904 16 H -0.066550 17 C 0.439904 18 H -0.066550 19 O -0.690645 20 O -0.690645 21 C 0.841403 22 H -0.075983 23 H -0.105721 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.022268 3 C -0.000645 4 C 0.010354 5 C 0.010354 6 C -0.000645 15 C 0.373354 17 C 0.373354 19 O -0.690645 20 O -0.690645 21 C 0.659700 Electronic spatial extent (au): = 1323.8372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0229 YYY= 0.0000 ZZZ= -2.8512 XYY= 8.7966 XXY= 0.0000 XXZ= 1.5950 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6986 YYYY= -446.1378 ZZZZ= -383.2125 XXXY= 0.0000 XXXZ= -18.3467 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7473 ZZZY= 0.0000 XXYY= -234.1631 XXZZ= -209.6012 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= -4.0966 ZZXY= 0.0000 N-N= 6.768648965428D+02 E-N=-2.518922008941D+03 KE= 4.960157343759D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.747 0.000 114.202 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1032 -1.7137 0.0003 0.0006 0.0008 6.7543 Low frequencies --- 109.2964 159.5915 236.6384 Diagonal vibrational polarizability: 12.0960729 3.4686280 9.7952006 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 -- 109.2945 159.5895 236.6377 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8246 4.4607 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 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 6 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 8 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 9 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 10 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 11 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 12 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 14 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 15 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 16 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 17 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 23 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 4 5 6 A A A Frequencies -- 250.3958 349.9549 366.8597 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 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 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 3 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 4 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 5 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 6 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 7 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 8 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 9 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 10 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 11 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 12 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 13 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 14 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 15 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 16 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 17 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 18 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 19 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2792 489.1137 584.4430 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9173 0.3600 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 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 4 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 5 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 6 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 7 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 8 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 9 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 10 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 11 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 12 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 13 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 14 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 15 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 16 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 17 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 18 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 19 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 20 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 23 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 621.1107 638.8545 717.0283 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0469 37.2622 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 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 3 6 -0.02 -0.03 0.13 0.03 0.30 -0.01 0.02 0.03 0.02 4 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 5 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 6 6 0.02 -0.03 -0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 7 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 8 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 9 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 10 1 -0.07 0.09 0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 11 1 0.07 0.09 -0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 12 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 13 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 14 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 15 6 0.05 -0.05 0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 16 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 17 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 18 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 19 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 20 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 23 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 744.0009 793.4587 797.3711 Red. masses -- 9.8956 5.1448 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2186 5.1106 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 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 3 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 4 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 5 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 6 6 -0.04 0.04 -0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 7 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 8 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 9 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.20 0.20 -0.04 10 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 11 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 12 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 13 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 14 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 15 6 0.12 -0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 16 1 0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 17 6 0.12 0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 18 1 0.03 0.05 0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 21 6 -0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 22 1 -0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 23 1 -0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 16 17 18 A A A Frequencies -- 832.7657 835.2467 870.3145 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4251 4.5307 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 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 3 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 4 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 5 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 6 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 7 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 8 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 9 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 10 1 -0.23 0.28 0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 11 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 12 1 0.00 0.05 0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 13 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 14 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 15 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 16 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 17 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 18 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 19 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 20 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 22 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 952.4186 962.5324 964.1261 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9608 0.2372 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 -0.07 0.02 0.08 0.14 0.04 -0.07 0.09 0.00 0.07 3 6 0.08 -0.04 0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 0.05 0.01 0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 5 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 0.04 0.01 0.02 6 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 7 1 0.35 0.22 0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 8 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 9 1 0.25 -0.05 0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 10 1 -0.04 0.00 0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 11 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 12 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 13 1 0.03 0.06 0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 14 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 15 6 0.01 0.00 -0.12 -0.02 0.01 0.01 0.02 0.01 0.02 16 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 17 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 18 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 19 8 -0.01 0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 23 1 0.00 -0.07 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 987.5898 999.4883 1025.1721 Red. masses -- 2.7318 4.8963 4.5445 Frc consts -- 1.5698 2.8818 2.8140 IR Inten -- 37.0449 16.5827 10.8209 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 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 3 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 4 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 5 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 6 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 7 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 8 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 9 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 10 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 11 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 12 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 13 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 14 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 15 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 16 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 17 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 18 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8093 1052.1489 1066.6704 Red. masses -- 2.4747 2.1470 3.1894 Frc consts -- 1.5463 1.4003 2.1381 IR Inten -- 8.0642 1.0820 11.8218 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 0.04 0.01 -0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 3 6 -0.08 -0.05 0.07 -0.01 0.05 0.16 0.10 0.00 0.02 4 6 0.01 0.18 -0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 5 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 0.12 0.00 0.01 6 6 -0.08 0.05 0.07 0.01 0.05 -0.16 -0.10 0.00 -0.02 7 1 -0.06 -0.20 0.06 -0.10 -0.18 0.05 0.09 0.17 -0.10 8 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 -0.09 0.17 0.10 9 1 -0.04 -0.04 0.00 -0.02 0.06 0.54 0.35 -0.01 0.01 10 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 0.12 -0.06 -0.33 11 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 -0.12 -0.06 0.33 12 1 -0.04 0.04 0.00 0.02 0.06 -0.54 -0.35 -0.01 -0.01 13 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 -0.07 0.08 -0.30 14 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 0.07 0.08 0.30 15 6 0.05 0.10 0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.07 16 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 -0.02 -0.05 -0.06 17 6 0.05 -0.10 0.01 0.07 -0.05 0.07 -0.16 -0.05 0.07 18 1 0.12 -0.41 0.13 0.09 -0.17 0.12 0.02 -0.05 0.06 19 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 0.11 -0.05 -0.07 20 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 -0.11 -0.05 0.07 21 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 22 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 28 29 30 A A A Frequencies -- 1092.5910 1117.5011 1138.1712 Red. masses -- 2.8445 2.7901 2.1709 Frc consts -- 2.0007 2.0529 1.6569 IR Inten -- 24.3550 12.6027 130.2756 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 -0.01 0.01 -0.03 0.00 -0.03 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 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 5 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 6 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 7 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 8 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 9 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 10 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 11 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 12 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 13 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 14 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 15 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 16 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 17 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 18 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 23 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0882 1169.3512 1191.2048 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5241 8.3617 111.0102 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 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 3 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 4 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.02 7 1 0.22 0.43 -0.14 0.16 0.30 -0.08 0.05 0.10 -0.04 8 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 0.05 -0.10 -0.04 9 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 -0.01 -0.09 10 1 0.00 -0.05 0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 11 1 0.00 0.05 0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 12 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 0.01 -0.09 13 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 0.04 0.04 14 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 -0.04 0.04 15 6 -0.02 0.04 0.03 0.02 0.01 0.00 -0.05 0.05 0.03 16 1 0.04 0.23 0.11 -0.07 -0.23 -0.10 0.07 0.18 0.08 17 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 18 1 0.04 -0.23 0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 19 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 0.11 0.00 -0.02 20 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 0.11 0.00 -0.02 21 6 0.02 0.00 0.09 -0.01 0.00 -0.03 -0.21 0.00 -0.04 22 1 0.11 0.00 -0.26 -0.04 0.00 0.09 -0.36 0.00 0.62 23 1 -0.29 0.00 0.12 0.09 0.00 -0.04 0.49 0.00 -0.13 34 35 36 A A A Frequencies -- 1208.3863 1219.2491 1268.6860 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3839 0.0095 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 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 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 -0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 6 6 0.01 0.02 0.07 0.00 0.00 0.00 0.04 -0.01 0.01 7 1 0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 0.01 8 1 0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 0.02 -0.01 9 1 0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 -0.01 0.06 10 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 11 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 0.04 0.39 0.10 12 1 0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 13 1 -0.02 0.40 0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 14 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 15 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 16 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 17 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 0.06 -0.05 0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.03 0.00 23 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4490 1326.1215 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0143 0.5971 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 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 3 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 4 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 5 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 6 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 7 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 8 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 9 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 10 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 11 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 12 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 13 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 14 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 15 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 16 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 17 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 18 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1338.2112 1348.1796 1372.8892 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 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 -0.02 0.04 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 0.09 -0.05 -0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 0.05 -0.02 5 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 -0.05 -0.02 6 6 0.05 0.01 0.01 0.04 -0.01 0.05 0.09 0.05 -0.01 7 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 -0.03 -0.03 0.03 8 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 -0.03 0.03 0.03 9 1 0.34 0.00 0.04 0.14 0.00 0.35 -0.47 -0.04 0.00 10 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 -0.08 0.06 11 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 0.08 0.06 12 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 -0.47 0.04 0.00 13 1 0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 0.19 0.20 14 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 -0.19 0.20 15 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 0.12 0.00 16 1 -0.13 0.43 0.17 0.07 0.14 0.06 0.06 -0.34 -0.19 17 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 0.06 0.34 -0.19 19 8 -0.02 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 20 8 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6283 1394.4731 1397.2942 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2748 0.2830 1.3804 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 0.00 0.01 0.00 -0.07 0.03 0.04 0.01 -0.01 -0.01 3 6 0.02 0.03 0.02 0.07 -0.01 -0.06 -0.01 0.00 0.08 4 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 -0.06 0.01 5 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 0.06 0.01 6 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 -0.01 0.00 0.08 7 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 0.02 0.02 0.00 8 1 0.00 0.02 0.00 0.10 -0.26 -0.05 0.02 -0.02 0.00 9 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 -0.08 -0.01 -0.43 10 1 0.02 0.20 -0.21 0.02 0.08 -0.07 0.03 0.11 -0.15 11 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 0.03 -0.11 -0.15 12 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 -0.08 0.01 -0.43 13 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 -0.01 -0.14 -0.19 14 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 -0.01 0.14 -0.19 15 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 0.03 0.05 0.00 16 1 0.57 -0.06 -0.04 0.51 0.13 0.05 -0.42 -0.14 -0.09 17 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 0.03 -0.05 0.00 18 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 -0.42 0.14 -0.09 19 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 0.01 0.00 -0.01 20 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 0.01 0.00 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.02 0.00 -0.03 0.00 0.20 0.00 -0.02 0.00 0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5435 1458.0955 1523.1320 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1218 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 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 5 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 6 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 7 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 8 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 9 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 10 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 11 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 12 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 14 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 15 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 16 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 17 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 18 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9173 1590.5925 1688.6068 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4807 4.9323 1.0689 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 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 5 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 9 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 0.13 10 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 0.04 0.00 -0.05 11 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 0.04 0.00 -0.05 12 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 13 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 14 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 18 1 0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 23 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3998 3066.3936 3068.2471 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8233 16.5047 90.0635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.01 11 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.01 0.40 0.16 -0.19 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 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.4904 3076.0754 3087.0917 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7476 33.7018 75.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 10 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 11 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 12 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 13 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 14 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 15 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 16 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8755 3099.6189 3100.3877 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2334 0.1986 5.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 8 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 9 1 0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 0.61 -0.01 10 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 0.09 0.04 0.06 11 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 0.09 -0.04 0.06 12 1 -0.02 0.68 0.01 0.00 -0.03 0.00 0.02 -0.61 -0.01 13 1 0.08 0.03 -0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 14 1 -0.08 0.03 0.04 -0.43 0.18 0.22 -0.11 0.04 0.05 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 16 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0326 3183.2190 3205.5096 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4641 8.3750 31.6062 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 0.04 0.03 -0.02 -0.05 -0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 8 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 9 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.207121528.167071667.70278 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): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525833.8 (Joules/Mol) 125.67730 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.61 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.33 2010.39 2029.45 2097.87 2191.44 2217.03 2288.50 2429.53 4291.00 4411.85 4414.52 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 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 0.848736D-77 -77.071227 -177.463059 Total V=0 0.112400D+16 15.050765 34.655667 Vib (Bot) 0.212694D-90 -90.672244 -208.780558 Vib (Bot) 1 0.187422D+01 0.272821 0.628194 Vib (Bot) 2 0.126694D+01 0.102758 0.236608 Vib (Bot) 3 0.829874D+00 -0.080988 -0.186481 Vib (Bot) 4 0.779307D+00 -0.108292 -0.249350 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497324D+00 -0.303360 -0.698513 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339255D+00 -0.469474 -1.081004 Vib (Bot) 9 0.259569D+00 -0.585746 -1.348731 Vib (V=0) 0.281675D+02 1.449748 3.338168 Vib (V=0) 1 0.243977D+01 0.387349 0.891904 Vib (V=0) 2 0.186204D+01 0.269989 0.621672 Vib (V=0) 3 0.146886D+01 0.166981 0.384487 Vib (V=0) 4 0.142592D+01 0.154094 0.354814 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081065 0.186660 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733438 13.201728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069617 -0.000046182 0.000038240 2 6 -0.000069621 0.000046184 0.000038240 3 6 0.000071545 -0.000032994 -0.000026965 4 6 0.000002735 -0.000059599 0.000021898 5 6 0.000002739 0.000059596 0.000021882 6 6 0.000071549 0.000033002 -0.000026954 7 1 -0.000000675 -0.000008611 -0.000004477 8 1 -0.000000674 0.000008611 -0.000004476 9 1 -0.000000224 -0.000013126 0.000003839 10 1 -0.000010230 0.000010818 0.000020255 11 1 -0.000010231 -0.000010820 0.000020258 12 1 -0.000000225 0.000013125 0.000003837 13 1 0.000042920 -0.000008709 -0.000009761 14 1 0.000042919 0.000008708 -0.000009767 15 6 -0.000053349 0.000088825 -0.000018913 16 1 -0.000019499 -0.000013459 0.000027609 17 6 -0.000053359 -0.000088832 -0.000018896 18 1 -0.000019493 0.000013451 0.000027616 19 8 0.000072367 -0.000089245 -0.000084309 20 8 0.000072385 0.000089276 -0.000084283 21 6 -0.000225132 -0.000000019 0.000206785 22 1 0.000093696 -0.000000007 -0.000026172 23 1 0.000059473 0.000000005 -0.000115486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225132 RMS 0.000057726 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109153 RMS 0.000024746 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 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11117 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 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053755 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R10 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R11 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R12 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R15 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R16 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R17 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R18 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R19 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R20 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R21 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 R25 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A8 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.89965 0.00004 0.00000 0.00029 0.00029 1.89995 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A14 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A15 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A16 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A17 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A18 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A21 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A22 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A23 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A26 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A27 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A28 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A29 1.89965 0.00004 0.00000 0.00029 0.00029 1.89995 A30 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A31 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A32 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A33 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A34 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A35 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A36 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A40 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A42 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A43 1.90430 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A44 1.90430 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A45 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A47 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A48 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A49 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D3 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D6 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D7 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D8 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D9 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D10 -2.12767 0.00002 0.00000 0.00042 0.00042 -2.12724 D11 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D12 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D13 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D14 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D15 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D16 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D17 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D18 1.16424 0.00000 0.00000 0.00013 0.00013 1.16438 D19 -3.08730 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D20 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D21 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D22 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D23 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D24 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D25 -1.07838 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D26 -1.17198 0.00001 0.00000 0.00030 0.00030 -1.17167 D27 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D28 3.01929 0.00002 0.00000 0.00030 0.00030 3.01958 D29 3.08303 0.00001 0.00000 0.00025 0.00025 3.08327 D30 -1.05299 0.00001 0.00000 0.00009 0.00009 -1.05290 D31 0.99111 0.00002 0.00000 0.00024 0.00024 0.99134 D32 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D33 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D34 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D37 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D38 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D41 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D42 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D45 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D46 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D47 -1.16424 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D48 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D49 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D50 3.08730 0.00001 0.00000 0.00025 0.00025 3.08754 D51 -1.03275 0.00000 0.00000 0.00018 0.00018 -1.03256 D52 1.07838 0.00001 0.00000 0.00023 0.00023 1.07862 D53 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D54 1.17198 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D55 -3.01929 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D56 1.05299 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D57 -3.08303 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D58 -0.99110 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D59 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D60 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D61 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12165 0.00000 0.00000 0.00016 0.00016 -2.12149 D64 2.14031 0.00001 0.00000 0.00041 0.00041 2.14072 D65 2.12165 0.00000 0.00000 -0.00015 -0.00015 2.12149 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02123 0.00001 0.00000 0.00025 0.00025 -2.02097 D68 -2.14031 -0.00001 0.00000 -0.00041 -0.00041 -2.14072 D69 2.02123 -0.00001 0.00000 -0.00025 -0.00025 2.02097 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89049 0.00001 0.00000 0.00131 0.00131 -1.88918 D72 2.27790 0.00000 0.00000 0.00122 0.00122 2.27912 D73 0.19965 0.00000 0.00000 0.00136 0.00136 0.20101 D74 1.89049 -0.00001 0.00000 -0.00131 -0.00131 1.88918 D75 -0.19965 0.00000 0.00000 -0.00136 -0.00136 -0.20101 D76 -2.27789 0.00000 0.00000 -0.00122 -0.00122 -2.27912 D77 0.33344 0.00000 0.00000 0.00227 0.00227 0.33571 D78 2.40321 -0.00002 0.00000 0.00183 0.00183 2.40504 D79 -1.78131 0.00004 0.00000 0.00269 0.00269 -1.77862 D80 -0.33344 0.00000 0.00000 -0.00227 -0.00227 -0.33571 D81 -2.40321 0.00002 0.00000 -0.00183 -0.00183 -2.40504 D82 1.78131 -0.00004 0.00000 -0.00269 -0.00269 1.77862 Item Value Threshold Converged? 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0.00011549|||@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 13 minutes 51.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 17:59:16 2016.