Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Pr oduct_exo\aoz15_exo_product_from_IRC_B3LYP_level.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69341 0.77207 1.42429 C 0.79299 1.30237 -0.02952 C 0.79299 -1.30237 -0.02953 C 0.69341 -0.77209 1.42428 H 1.54001 1.15926 2.01699 H -0.22535 1.16679 1.894 H 1.54001 -1.15927 2.01698 H -0.22534 -1.16681 1.89399 C 2.0213 0.67102 -0.65897 C 2.0213 -0.67101 -0.65898 H 0.81854 -2.40916 -0.04061 H 0.81853 2.40916 -0.04059 C -0.41764 -0.77874 -0.85071 H -0.45571 -1.23102 -1.86019 C -0.41764 0.77874 -0.85071 H -0.4557 1.23103 -1.86018 O -1.67526 -1.15773 -0.25141 O -1.67526 1.15773 -0.25141 C -2.29446 0. 0.33643 H 2.80165 -1.30832 -1.04284 H 2.80164 1.30834 -1.04283 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) 1.5507 estimate D2E/DX2 ! ! R2 R(1,4) 1.5442 estimate D2E/DX2 ! ! R3 R(1,5) 1.1036 estimate D2E/DX2 ! ! R4 R(1,6) 1.1048 estimate D2E/DX2 ! ! R5 R(2,9) 1.5177 estimate D2E/DX2 ! ! R6 R(2,12) 1.1071 estimate D2E/DX2 ! ! R7 R(2,15) 1.5538 estimate D2E/DX2 ! ! R8 R(3,4) 1.5507 estimate D2E/DX2 ! ! R9 R(3,10) 1.5177 estimate D2E/DX2 ! ! R10 R(3,11) 1.1071 estimate D2E/DX2 ! ! R11 R(3,13) 1.5538 estimate D2E/DX2 ! ! R12 R(4,7) 1.1036 estimate D2E/DX2 ! ! R13 R(4,8) 1.1048 estimate D2E/DX2 ! ! R14 R(9,10) 1.342 estimate D2E/DX2 ! ! R15 R(9,21) 1.0782 estimate D2E/DX2 ! ! R16 R(10,20) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.1068 estimate D2E/DX2 ! ! R18 R(13,15) 1.5575 estimate D2E/DX2 ! ! R19 R(13,17) 1.4437 estimate D2E/DX2 ! ! R20 R(15,16) 1.1068 estimate D2E/DX2 ! ! R21 R(15,18) 1.4437 estimate D2E/DX2 ! ! R22 R(17,19) 1.4385 estimate D2E/DX2 ! ! R23 R(18,19) 1.4385 estimate D2E/DX2 ! ! R24 R(19,22) 1.0995 estimate D2E/DX2 ! ! R25 R(19,23) 1.0992 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9969 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.5279 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.2578 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.5386 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.9335 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.5148 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.3693 estimate D2E/DX2 ! ! A8 A(1,2,12) 110.6539 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.2817 estimate D2E/DX2 ! ! A10 A(9,2,12) 113.1432 estimate D2E/DX2 ! ! A11 A(9,2,15) 105.7352 estimate D2E/DX2 ! ! A12 A(12,2,15) 110.4622 estimate D2E/DX2 ! ! A13 A(4,3,10) 107.3693 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.6539 estimate D2E/DX2 ! ! A15 A(4,3,13) 109.2815 estimate D2E/DX2 ! ! A16 A(10,3,11) 113.1432 estimate D2E/DX2 ! ! A17 A(10,3,13) 105.7353 estimate D2E/DX2 ! ! A18 A(11,3,13) 110.4623 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9969 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.5386 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.9335 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.5278 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.2578 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.5148 estimate D2E/DX2 ! ! A25 A(2,9,10) 114.5811 estimate D2E/DX2 ! ! A26 A(2,9,21) 119.1771 estimate D2E/DX2 ! ! A27 A(10,9,21) 126.2354 estimate D2E/DX2 ! ! A28 A(3,10,9) 114.5811 estimate D2E/DX2 ! ! A29 A(3,10,20) 119.177 estimate D2E/DX2 ! ! A30 A(9,10,20) 126.2354 estimate D2E/DX2 ! ! A31 A(3,13,14) 111.7847 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.6949 estimate D2E/DX2 ! ! A33 A(3,13,17) 111.7685 estimate D2E/DX2 ! ! A34 A(14,13,15) 114.119 estimate D2E/DX2 ! ! A35 A(14,13,17) 103.967 estimate D2E/DX2 ! ! A36 A(15,13,17) 105.219 estimate D2E/DX2 ! ! A37 A(2,15,13) 109.6948 estimate D2E/DX2 ! ! A38 A(2,15,16) 111.7845 estimate D2E/DX2 ! ! A39 A(2,15,18) 111.7686 estimate D2E/DX2 ! ! A40 A(13,15,16) 114.1191 estimate D2E/DX2 ! ! A41 A(13,15,18) 105.219 estimate D2E/DX2 ! ! A42 A(16,15,18) 103.9671 estimate D2E/DX2 ! ! A43 A(13,17,19) 109.4698 estimate D2E/DX2 ! ! A44 A(15,18,19) 109.4698 estimate D2E/DX2 ! ! A45 A(17,19,18) 107.1847 estimate D2E/DX2 ! ! A46 A(17,19,22) 107.3403 estimate D2E/DX2 ! ! A47 A(17,19,23) 109.5439 estimate D2E/DX2 ! ! A48 A(18,19,22) 107.3404 estimate D2E/DX2 ! ! A49 A(18,19,23) 109.544 estimate D2E/DX2 ! ! A50 A(22,19,23) 115.5495 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.7148 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -178.6326 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 59.519 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 66.9669 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -56.9509 estimate D2E/DX2 ! ! D6 D(5,1,2,15) -178.7993 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -176.7122 estimate D2E/DX2 ! ! D8 D(6,1,2,12) 59.37 estimate D2E/DX2 ! ! D9 D(6,1,2,15) -62.4784 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.0774 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.9968 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.0774 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.9258 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.9969 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.9258 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0 estimate D2E/DX2 ! ! D19 D(1,2,9,10) 57.5136 estimate D2E/DX2 ! ! D20 D(1,2,9,21) -121.618 estimate D2E/DX2 ! ! D21 D(12,2,9,10) 179.8993 estimate D2E/DX2 ! ! D22 D(12,2,9,21) 0.7677 estimate D2E/DX2 ! ! D23 D(15,2,9,10) -59.0756 estimate D2E/DX2 ! ! D24 D(15,2,9,21) 121.7929 estimate D2E/DX2 ! ! D25 D(1,2,15,13) -59.3344 estimate D2E/DX2 ! ! D26 D(1,2,15,16) 173.0429 estimate D2E/DX2 ! ! D27 D(1,2,15,18) 56.972 estimate D2E/DX2 ! ! D28 D(9,2,15,13) 55.9525 estimate D2E/DX2 ! ! D29 D(9,2,15,16) -71.6703 estimate D2E/DX2 ! ! D30 D(9,2,15,18) 172.2588 estimate D2E/DX2 ! ! D31 D(12,2,15,13) 178.7017 estimate D2E/DX2 ! ! D32 D(12,2,15,16) 51.0789 estimate D2E/DX2 ! ! D33 D(12,2,15,18) -64.992 estimate D2E/DX2 ! ! D34 D(10,3,4,1) 54.7148 estimate D2E/DX2 ! ! D35 D(10,3,4,7) -66.9668 estimate D2E/DX2 ! ! D36 D(10,3,4,8) 176.7122 estimate D2E/DX2 ! ! D37 D(11,3,4,1) 178.6325 estimate D2E/DX2 ! ! D38 D(11,3,4,7) 56.9509 estimate D2E/DX2 ! ! D39 D(11,3,4,8) -59.3701 estimate D2E/DX2 ! ! D40 D(13,3,4,1) -59.5191 estimate D2E/DX2 ! ! D41 D(13,3,4,7) 178.7993 estimate D2E/DX2 ! ! D42 D(13,3,4,8) 62.4784 estimate D2E/DX2 ! ! D43 D(4,3,10,9) -57.5136 estimate D2E/DX2 ! ! D44 D(4,3,10,20) 121.6181 estimate D2E/DX2 ! ! D45 D(11,3,10,9) -179.8993 estimate D2E/DX2 ! ! D46 D(11,3,10,20) -0.7676 estimate D2E/DX2 ! ! D47 D(13,3,10,9) 59.0754 estimate D2E/DX2 ! ! D48 D(13,3,10,20) -121.7929 estimate D2E/DX2 ! ! D49 D(4,3,13,14) -173.0426 estimate D2E/DX2 ! ! D50 D(4,3,13,15) 59.3346 estimate D2E/DX2 ! ! D51 D(4,3,13,17) -56.9717 estimate D2E/DX2 ! ! D52 D(10,3,13,14) 71.6706 estimate D2E/DX2 ! ! D53 D(10,3,13,15) -55.9522 estimate D2E/DX2 ! ! D54 D(10,3,13,17) -172.2585 estimate D2E/DX2 ! ! D55 D(11,3,13,14) -51.0787 estimate D2E/DX2 ! ! D56 D(11,3,13,15) -178.7015 estimate D2E/DX2 ! ! D57 D(11,3,13,17) 64.9921 estimate D2E/DX2 ! ! D58 D(2,9,10,3) 0.0001 estimate D2E/DX2 ! ! D59 D(2,9,10,20) -179.06 estimate D2E/DX2 ! ! D60 D(21,9,10,3) 179.06 estimate D2E/DX2 ! ! D61 D(21,9,10,20) 0.0 estimate D2E/DX2 ! ! D62 D(3,13,15,2) -0.0002 estimate D2E/DX2 ! ! D63 D(3,13,15,16) 126.3089 estimate D2E/DX2 ! ! D64 D(3,13,15,18) -120.3712 estimate D2E/DX2 ! ! D65 D(14,13,15,2) -126.3094 estimate D2E/DX2 ! ! D66 D(14,13,15,16) -0.0004 estimate D2E/DX2 ! ! D67 D(14,13,15,18) 113.3195 estimate D2E/DX2 ! ! D68 D(17,13,15,2) 120.3708 estimate D2E/DX2 ! ! D69 D(17,13,15,16) -113.3202 estimate D2E/DX2 ! ! D70 D(17,13,15,18) -0.0003 estimate D2E/DX2 ! ! D71 D(3,13,17,19) 107.757 estimate D2E/DX2 ! ! D72 D(14,13,17,19) -131.5052 estimate D2E/DX2 ! ! D73 D(15,13,17,19) -11.2369 estimate D2E/DX2 ! ! D74 D(2,15,18,19) -107.7564 estimate D2E/DX2 ! ! D75 D(13,15,18,19) 11.2374 estimate D2E/DX2 ! ! D76 D(16,15,18,19) 131.5058 estimate D2E/DX2 ! ! D77 D(13,17,19,18) 18.4701 estimate D2E/DX2 ! ! D78 D(13,17,19,22) 133.519 estimate D2E/DX2 ! ! D79 D(13,17,19,23) -100.3036 estimate D2E/DX2 ! ! D80 D(15,18,19,17) -18.4703 estimate D2E/DX2 ! ! D81 D(15,18,19,22) -133.5192 estimate D2E/DX2 ! ! D82 D(15,18,19,23) 100.3034 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693413 0.772072 1.424285 2 6 0 0.792991 1.302371 -0.029516 3 6 0 0.792994 -1.302371 -0.029529 4 6 0 0.693414 -0.772085 1.424278 5 1 0 1.540011 1.159256 2.016988 6 1 0 -0.225345 1.166792 1.894003 7 1 0 1.540013 -1.159272 2.016977 8 1 0 -0.225343 -1.166811 1.893992 9 6 0 2.021298 0.671023 -0.658970 10 6 0 2.021300 -0.671014 -0.658976 11 1 0 0.818535 -2.409156 -0.040611 12 1 0 0.818529 2.409157 -0.040588 13 6 0 -0.417638 -0.778735 -0.850714 14 1 0 -0.455707 -1.231015 -1.860193 15 6 0 -0.417639 0.778741 -0.850709 16 1 0 -0.455702 1.231029 -1.860184 17 8 0 -1.675257 -1.157734 -0.251413 18 8 0 -1.675261 1.157734 -0.251412 19 6 0 -2.294460 -0.000001 0.336426 20 1 0 2.801646 -1.308323 -1.042839 21 1 0 2.801643 1.308337 -1.042827 22 1 0 -3.349529 -0.000003 0.026999 23 1 0 -2.118644 -0.000002 1.421433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550700 0.000000 3 C 2.535114 2.604742 0.000000 4 C 1.544157 2.535113 1.550701 0.000000 5 H 1.103602 2.183277 3.287229 2.190459 0.000000 6 H 1.104787 2.180669 3.291467 2.196361 1.769651 7 H 2.190458 3.287227 2.183278 1.103601 2.318528 8 H 2.196362 3.291466 2.180670 1.104787 2.922703 9 C 2.472537 1.517745 2.408155 2.861077 2.762383 10 C 2.861076 2.408155 1.517745 2.472538 3.277546 11 H 3.504538 3.711631 1.107135 2.200354 4.181842 12 H 2.200353 1.107136 3.711632 3.504538 2.513246 13 C 2.969016 2.543814 1.553760 2.531811 3.976420 14 H 4.015050 3.365809 2.217133 3.509821 4.972808 15 C 2.531813 1.553760 2.543815 2.969018 3.492975 16 H 3.509821 2.217131 3.365807 4.015050 4.361248 17 O 3.484640 3.491934 2.482421 2.926990 4.566403 18 O 2.926997 2.482423 3.491938 3.484646 3.934922 19 C 3.272143 3.370822 3.370825 3.272144 4.344115 20 H 3.854788 3.446337 2.249781 3.289203 4.128342 21 H 3.289203 2.249782 3.446337 3.854788 3.313066 22 H 4.346710 4.342792 4.342793 4.346710 5.404770 23 H 2.916123 3.504147 3.504153 2.916126 3.883854 6 7 8 9 10 6 H 0.000000 7 H 2.922702 0.000000 8 H 2.333603 1.769651 0.000000 9 C 3.436694 3.277546 3.865572 0.000000 10 C 3.865572 2.762383 3.436694 1.342037 0.000000 11 H 4.197597 2.513247 2.525033 3.364002 2.202307 12 H 2.525032 4.181842 4.197596 2.202308 3.364003 13 C 3.369796 3.492973 2.778667 2.843760 2.448834 14 H 4.460553 4.361249 3.761794 3.346078 2.809286 15 C 2.778670 3.976420 3.369797 2.448833 2.843761 16 H 3.761796 4.972806 4.460554 2.809279 3.346073 17 O 3.479724 3.934915 2.589420 4.144270 3.750672 18 O 2.589429 4.566409 3.479731 3.750672 4.144272 19 C 2.840544 4.344116 2.840546 4.479604 4.479606 20 H 4.890185 3.313066 4.219913 2.161969 1.078171 21 H 4.219913 4.128342 4.890185 1.078171 2.161968 22 H 3.821994 5.404770 3.821994 5.455879 5.455880 23 H 2.273612 3.883858 2.273619 4.681610 4.681612 11 12 13 14 15 11 H 0.000000 12 H 4.818313 0.000000 13 C 2.200605 3.513840 0.000000 14 H 2.514476 4.264445 1.106822 0.000000 15 C 3.513840 2.200605 1.557476 2.249361 0.000000 16 H 4.264443 2.514474 2.249362 2.462044 1.106821 17 O 2.798123 4.357307 1.443748 2.020110 2.385518 18 O 4.357311 2.798123 2.385517 3.127557 1.443747 19 C 3.954355 3.954350 2.353336 3.117939 2.353335 20 H 2.479722 4.330926 3.268205 3.359225 3.841425 21 H 4.330925 2.479724 3.841425 4.210312 3.268204 22 H 4.814701 4.814699 3.157972 3.667573 3.157973 23 H 4.070457 4.070447 2.943212 3.879410 2.943210 16 17 18 19 20 16 H 0.000000 17 O 3.127563 0.000000 18 O 2.020110 2.315468 0.000000 19 C 3.117942 1.438511 1.438510 0.000000 20 H 4.210306 4.548812 5.172088 5.439152 0.000000 21 H 3.359218 5.172086 4.548812 5.439150 2.616660 22 H 3.667579 2.054517 2.054517 1.099507 6.379123 23 H 3.879410 2.082150 2.082151 1.099159 5.656288 21 22 23 21 H 0.000000 22 H 6.379122 0.000000 23 H 5.656284 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 0.693413 0.772072 1.424285 2 6 0 0.792991 1.302371 -0.029516 3 6 0 0.792994 -1.302371 -0.029529 4 6 0 0.693414 -0.772085 1.424278 5 1 0 1.540011 1.159256 2.016988 6 1 0 -0.225345 1.166792 1.894003 7 1 0 1.540013 -1.159272 2.016977 8 1 0 -0.225343 -1.166811 1.893992 9 6 0 2.021298 0.671023 -0.658970 10 6 0 2.021300 -0.671014 -0.658976 11 1 0 0.818535 -2.409156 -0.040611 12 1 0 0.818529 2.409157 -0.040588 13 6 0 -0.417638 -0.778735 -0.850714 14 1 0 -0.455707 -1.231015 -1.860193 15 6 0 -0.417639 0.778741 -0.850709 16 1 0 -0.455702 1.231029 -1.860184 17 8 0 -1.675257 -1.157734 -0.251413 18 8 0 -1.675261 1.157734 -0.251412 19 6 0 -2.294460 -0.000001 0.336426 20 1 0 2.801646 -1.308323 -1.042839 21 1 0 2.801643 1.308337 -1.042827 22 1 0 -3.349529 -0.000003 0.026999 23 1 0 -2.118644 -0.000002 1.421433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949033 1.1849588 1.0822306 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 675.1501523670 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) = -500.580171494 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 0.19827 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 1.82692 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 2.69736 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 5.092640 0.345121 -0.039869 0.356037 0.368139 0.360278 2 C 0.345121 5.068159 0.008563 -0.039869 -0.030132 -0.033161 3 C -0.039869 0.008563 5.068158 0.345121 0.001718 0.001513 4 C 0.356037 -0.039869 0.345121 5.092641 -0.031219 -0.034276 5 H 0.368139 -0.030132 0.001718 -0.031219 0.593569 -0.035493 6 H 0.360278 -0.033161 0.001513 -0.034276 -0.035493 0.592701 7 H -0.031219 0.001718 -0.030132 0.368138 -0.011334 0.004334 8 H -0.034276 0.001513 -0.033161 0.360278 0.004334 -0.010892 9 C -0.027278 0.343017 -0.049407 -0.034148 -0.004724 0.005231 10 C -0.034148 -0.049407 0.343017 -0.027278 0.002036 0.000925 11 H 0.005118 -0.000038 0.369554 -0.040295 -0.000147 -0.000133 12 H -0.040295 0.369554 -0.000038 0.005118 -0.002431 -0.001191 13 C -0.024038 -0.046617 0.344449 -0.025011 0.000180 0.002704 14 H 0.000035 0.003153 -0.057186 0.005565 0.000008 -0.000033 15 C -0.025010 0.344449 -0.046617 -0.024038 0.004390 -0.010019 16 H 0.005565 -0.057186 0.003153 0.000035 -0.000132 0.000240 17 O 0.000941 -0.001103 -0.046741 -0.002142 -0.000019 -0.000406 18 O -0.002142 -0.046741 -0.001103 0.000941 0.000184 0.010293 19 C 0.000532 0.000733 0.000734 0.000532 0.000028 -0.000878 20 H -0.000178 0.005332 -0.044067 0.003723 -0.000009 0.000021 21 H 0.003723 -0.044067 0.005332 -0.000178 0.000541 -0.000204 22 H 0.000144 -0.000398 -0.000398 0.000144 -0.000002 0.000142 23 H -0.001001 0.002596 0.002596 -0.001001 0.000003 0.000132 7 8 9 10 11 12 1 C -0.031219 -0.034276 -0.027278 -0.034148 0.005118 -0.040295 2 C 0.001718 0.001513 0.343017 -0.049407 -0.000038 0.369554 3 C -0.030132 -0.033161 -0.049407 0.343017 0.369554 -0.000038 4 C 0.368138 0.360278 -0.034148 -0.027278 -0.040295 0.005118 5 H -0.011334 0.004334 -0.004724 0.002036 -0.000147 -0.002431 6 H 0.004334 -0.010892 0.005231 0.000925 -0.000133 -0.001191 7 H 0.593569 -0.035493 0.002036 -0.004724 -0.002431 -0.000147 8 H -0.035493 0.592700 0.000925 0.005231 -0.001191 -0.000133 9 C 0.002036 0.000925 4.983994 0.652719 0.006466 -0.033903 10 C -0.004724 0.005231 0.652719 4.983992 -0.033903 0.006466 11 H -0.002431 -0.001191 0.006466 -0.033903 0.608523 0.000001 12 H -0.000147 -0.000133 -0.033903 0.006466 0.000001 0.608524 13 C 0.004390 -0.010019 -0.016836 -0.036275 -0.035563 0.005106 14 H -0.000132 0.000240 0.001161 0.001913 -0.004831 -0.000130 15 C 0.000180 0.002704 -0.036275 -0.016836 0.005106 -0.035563 16 H 0.000008 -0.000033 0.001913 0.001161 -0.000130 -0.004831 17 O 0.000184 0.010294 0.000858 0.002649 0.000921 -0.000068 18 O -0.000019 -0.000406 0.002649 0.000858 -0.000068 0.000921 19 C 0.000028 -0.000878 -0.000137 -0.000137 -0.000360 -0.000360 20 H 0.000541 -0.000204 -0.047090 0.367388 -0.006161 -0.000115 21 H -0.000009 0.000021 0.367388 -0.047090 -0.000115 -0.006161 22 H -0.000002 0.000142 0.000015 0.000015 -0.000002 -0.000002 23 H 0.000003 0.000132 -0.000114 -0.000114 0.000075 0.000075 13 14 15 16 17 18 1 C -0.024038 0.000035 -0.025010 0.005565 0.000941 -0.002142 2 C -0.046617 0.003153 0.344449 -0.057186 -0.001103 -0.046741 3 C 0.344449 -0.057186 -0.046617 0.003153 -0.046741 -0.001103 4 C -0.025011 0.005565 -0.024038 0.000035 -0.002142 0.000941 5 H 0.000180 0.000008 0.004390 -0.000132 -0.000019 0.000184 6 H 0.002704 -0.000033 -0.010019 0.000240 -0.000406 0.010293 7 H 0.004390 -0.000132 0.000180 0.000008 0.000184 -0.000019 8 H -0.010019 0.000240 0.002704 -0.000033 0.010294 -0.000406 9 C -0.016836 0.001161 -0.036275 0.001913 0.000858 0.002649 10 C -0.036275 0.001913 -0.016836 0.001161 0.002649 0.000858 11 H -0.035563 -0.004831 0.005106 -0.000130 0.000921 -0.000068 12 H 0.005106 -0.000130 -0.035563 -0.004831 -0.000068 0.000921 13 C 4.901092 0.374895 0.326158 -0.034080 0.219242 -0.031251 14 H 0.374895 0.607856 -0.034080 -0.005356 -0.044325 0.002536 15 C 0.326158 -0.034080 4.901091 0.374896 -0.031251 0.219242 16 H -0.034080 -0.005356 0.374896 0.607856 0.002536 -0.044325 17 O 0.219242 -0.044325 -0.031251 0.002536 8.286401 -0.046042 18 O -0.031251 0.002536 0.219242 -0.044325 -0.046042 8.286400 19 C -0.053700 0.005784 -0.053700 0.005784 0.254742 0.254742 20 H 0.002529 0.000257 -0.000007 0.000006 -0.000059 0.000003 21 H -0.000007 0.000006 0.002529 0.000257 0.000003 -0.000059 22 H 0.002740 0.000197 0.002740 0.000197 -0.034362 -0.034362 23 H 0.002399 -0.000563 0.002399 -0.000563 -0.052615 -0.052615 19 20 21 22 23 1 C 0.000532 -0.000178 0.003723 0.000144 -0.001001 2 C 0.000733 0.005332 -0.044067 -0.000398 0.002596 3 C 0.000734 -0.044067 0.005332 -0.000398 0.002596 4 C 0.000532 0.003723 -0.000178 0.000144 -0.001001 5 H 0.000028 -0.000009 0.000541 -0.000002 0.000003 6 H -0.000878 0.000021 -0.000204 0.000142 0.000132 7 H 0.000028 0.000541 -0.000009 -0.000002 0.000003 8 H -0.000878 -0.000204 0.000021 0.000142 0.000132 9 C -0.000137 -0.047090 0.367388 0.000015 -0.000114 10 C -0.000137 0.367388 -0.047090 0.000015 -0.000114 11 H -0.000360 -0.006161 -0.000115 -0.000002 0.000075 12 H -0.000360 -0.000115 -0.006161 -0.000002 0.000075 13 C -0.053700 0.002529 -0.000007 0.002740 0.002399 14 H 0.005784 0.000257 0.000006 0.000197 -0.000563 15 C -0.053700 -0.000007 0.002529 0.002740 0.002399 16 H 0.005784 0.000006 0.000257 0.000197 -0.000563 17 O 0.254742 -0.000059 0.000003 -0.034362 -0.052615 18 O 0.254742 0.000003 -0.000059 -0.034362 -0.052615 19 C 4.661040 0.000001 0.000001 0.371795 0.347648 20 H 0.000001 0.592862 -0.006086 0.000000 0.000001 21 H 0.000001 -0.006086 0.592862 0.000000 0.000001 22 H 0.371795 0.000000 0.000000 0.604587 -0.062483 23 H 0.347648 0.000001 0.000001 -0.062483 0.684275 Mulliken charges: 1 1 C -0.278817 2 C -0.145189 3 C -0.145189 4 C -0.278817 5 H 0.140511 6 H 0.148171 7 H 0.140511 8 H 0.148172 9 C -0.118459 10 C -0.118459 11 H 0.129606 12 H 0.129606 13 C 0.127511 14 H 0.143031 15 C 0.127511 16 H 0.143031 17 O -0.519638 18 O -0.519638 19 C 0.206028 20 H 0.131315 21 H 0.131315 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 0.009865 2 C -0.015583 3 C -0.015583 4 C 0.009865 9 C 0.012855 10 C 0.012856 13 C 0.270542 15 C 0.270542 17 O -0.519638 18 O -0.519638 19 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= 0.0000 ZZZ= -2.6999 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= -845.7454 YYYY= -450.9130 ZZZZ= -383.5139 XXXY= 0.0001 XXXZ= -15.5513 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5373 ZZZY= 0.0000 XXYY= -233.9611 XXZZ= -209.3943 YYZZ= -136.5669 XXYZ= 0.0000 YYXZ= -4.0913 ZZXY= 0.0000 N-N= 6.751501523670D+02 E-N=-2.515464946405D+03 KE= 4.958040051677D+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 -0.003376063 0.007547178 0.007595935 2 6 0.002726258 0.001820951 -0.004852320 3 6 0.002726340 -0.001820029 -0.004851632 4 6 -0.003375590 -0.007547321 0.007595424 5 1 -0.003992977 -0.000771113 -0.004261173 6 1 0.005284067 -0.001209490 -0.002940515 7 1 -0.003992874 0.000770985 -0.004261030 8 1 0.005283914 0.001209482 -0.002940466 9 6 -0.004554878 -0.001281763 0.002550928 10 6 -0.004555256 0.001281722 0.002550824 11 1 -0.000221011 0.008646469 -0.001011491 12 1 -0.000220908 -0.008646914 -0.001011562 13 6 -0.012760877 -0.007508026 0.002779135 14 1 0.006818843 0.006265565 0.006255653 15 6 -0.012760322 0.007507647 0.002779883 16 1 0.006818613 -0.006265619 0.006255331 17 8 -0.003182955 0.013071381 0.004423222 18 8 -0.003183013 -0.013071102 0.004423343 19 6 0.018732795 -0.000000195 -0.023543533 20 1 0.006964062 0.000394492 -0.003532796 21 1 0.006963967 -0.000394409 -0.003532772 22 1 0.001403409 0.000000070 0.009571117 23 1 -0.007545544 0.000000041 -0.000041505 ------------------------------------------------------------------- Cartesian Forces: Max 0.023543533 RMS 0.006547846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013039818 RMS 0.003037116 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=-7.83478170D-03 EMin= 3.62607834D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393443 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 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R2 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R3 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R4 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R5 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R6 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R7 2.93618 -0.00190 0.00000 -0.00690 -0.00679 2.92940 R8 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R9 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R10 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R11 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R12 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R13 2.08774 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R14 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R15 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R16 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R17 2.09159 -0.00850 0.00000 -0.02521 -0.02521 2.06638 R18 2.94320 -0.00461 0.00000 -0.01536 -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 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A2 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A3 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A4 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A5 1.93615 0.00126 0.00000 0.01251 0.01241 1.94857 A6 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A7 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A8 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A9 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A10 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A11 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A12 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A13 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A14 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A15 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A16 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A17 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A18 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 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 1.93616 0.00126 0.00000 0.01250 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 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A25 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A26 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A27 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A28 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A29 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A30 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A31 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A32 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 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 0.04286 1.85742 A36 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A37 1.91453 0.00026 0.00000 -0.00343 -0.00357 1.91097 A38 1.95101 -0.00290 0.00000 -0.03697 -0.03839 1.91262 A39 1.95073 0.00338 0.00000 0.03616 0.03606 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 0.04286 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 0.00968 1.92158 A50 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 D1 -0.95495 -0.00015 0.00000 -0.00566 -0.00579 -0.96075 D2 -3.11773 0.00019 0.00000 -0.00009 -0.00024 -3.11797 D3 1.03880 0.00120 0.00000 0.01519 0.01511 1.05391 D4 1.16879 -0.00020 0.00000 -0.00845 -0.00845 1.16034 D5 -0.99398 0.00015 0.00000 -0.00289 -0.00290 -0.99689 D6 -3.12064 0.00115 0.00000 0.01239 0.01245 -3.10819 D7 -3.08421 -0.00087 0.00000 -0.01407 -0.01411 -3.09832 D8 1.03620 -0.00053 0.00000 -0.00851 -0.00856 1.02764 D9 -1.09045 0.00047 0.00000 0.00677 0.00679 -1.08366 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11320 -0.00123 0.00000 -0.01679 -0.01683 2.09637 D12 -2.11179 -0.00002 0.00000 -0.00039 -0.00032 -2.11211 D13 -2.11320 0.00123 0.00000 0.01679 0.01683 -2.09637 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05819 0.00121 0.00000 0.01640 0.01651 2.07471 D16 2.11179 0.00002 0.00000 0.00039 0.00032 2.11211 D17 -2.05819 -0.00121 0.00000 -0.01640 -0.01651 -2.07471 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.00380 0.00087 0.00000 0.00806 0.00815 1.01195 D20 -2.12263 0.00019 0.00000 0.00354 0.00364 -2.11900 D21 3.13983 0.00112 0.00000 0.01274 0.01263 -3.13072 D22 0.01340 0.00044 0.00000 0.00821 0.00811 0.02151 D23 -1.03106 0.00087 0.00000 0.00293 0.00270 -1.02837 D24 2.12569 0.00019 0.00000 -0.00160 -0.00182 2.12387 D25 -1.03558 -0.00223 0.00000 -0.01941 -0.01933 -1.05491 D26 3.02017 0.00107 0.00000 0.05173 0.05117 3.07133 D27 0.99435 -0.00199 0.00000 -0.00060 -0.00045 0.99390 D28 0.97656 -0.00051 0.00000 -0.00047 -0.00032 0.97623 D29 -1.25088 0.00279 0.00000 0.07067 0.07017 -1.18071 D30 3.00648 -0.00027 0.00000 0.01834 0.01856 3.02504 D31 3.11893 -0.00130 0.00000 -0.01225 -0.01217 3.10676 D32 0.89150 0.00201 0.00000 0.05888 0.05832 0.94982 D33 -1.13432 -0.00105 0.00000 0.00655 0.00671 -1.12761 D34 0.95495 0.00015 0.00000 0.00566 0.00580 0.96075 D35 -1.16879 0.00020 0.00000 0.00845 0.00845 -1.16034 D36 3.08421 0.00087 0.00000 0.01407 0.01411 3.09832 D37 3.11773 -0.00019 0.00000 0.00009 0.00025 3.11797 D38 0.99398 -0.00015 0.00000 0.00289 0.00290 0.99689 D39 -1.03620 0.00053 0.00000 0.00851 0.00856 -1.02764 D40 -1.03880 -0.00120 0.00000 -0.01519 -0.01511 -1.05391 D41 3.12064 -0.00115 0.00000 -0.01239 -0.01245 3.10819 D42 1.09045 -0.00047 0.00000 -0.00677 -0.00679 1.08366 D43 -1.00380 -0.00087 0.00000 -0.00806 -0.00815 -1.01195 D44 2.12264 -0.00019 0.00000 -0.00354 -0.00364 2.11900 D45 -3.13983 -0.00112 0.00000 -0.01274 -0.01263 3.13072 D46 -0.01340 -0.00044 0.00000 -0.00821 -0.00811 -0.02151 D47 1.03106 -0.00087 0.00000 -0.00293 -0.00269 1.02837 D48 -2.12569 -0.00019 0.00000 0.00160 0.00182 -2.12387 D49 -3.02016 -0.00107 0.00000 -0.05173 -0.05117 -3.07133 D50 1.03558 0.00223 0.00000 0.01941 0.01933 1.05491 D51 -0.99434 0.00199 0.00000 0.00060 0.00045 -0.99390 D52 1.25089 -0.00279 0.00000 -0.07067 -0.07017 1.18072 D53 -0.97655 0.00051 0.00000 0.00046 0.00032 -0.97623 D54 -3.00648 0.00027 0.00000 -0.01834 -0.01856 -3.02504 D55 -0.89149 -0.00201 0.00000 -0.05888 -0.05832 -0.94981 D56 -3.11893 0.00130 0.00000 0.01225 0.01217 -3.10676 D57 1.13433 0.00105 0.00000 -0.00655 -0.00671 1.12762 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12519 -0.00084 0.00000 -0.00553 -0.00532 -3.13050 D60 3.12519 0.00084 0.00000 0.00552 0.00532 3.13050 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.20451 -0.00444 0.00000 -0.07606 -0.07573 2.12878 D64 -2.10087 -0.00324 0.00000 -0.04075 -0.04058 -2.14146 D65 -2.20452 0.00444 0.00000 0.07607 0.07573 -2.12878 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.97780 0.00121 0.00000 0.03532 0.03515 2.01295 D68 2.10087 0.00324 0.00000 0.04075 0.04058 2.14145 D69 -1.97781 -0.00121 0.00000 -0.03531 -0.03515 -2.01296 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.88071 0.00143 0.00000 0.01819 0.01826 1.89897 D72 -2.29520 0.00108 0.00000 0.01875 0.01959 -2.27561 D73 -0.19612 0.00027 0.00000 0.00337 0.00324 -0.19289 D74 -1.88070 -0.00143 0.00000 -0.01819 -0.01826 -1.89896 D75 0.19613 -0.00027 0.00000 -0.00337 -0.00324 0.19289 D76 2.29521 -0.00108 0.00000 -0.01876 -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=-4.221507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697410 0.776681 1.434665 2 6 0 0.793831 1.291928 -0.025397 3 6 0 0.793833 -1.291928 -0.025410 4 6 0 0.697412 -0.776694 1.434658 5 1 0 1.545289 1.170929 2.004232 6 1 0 -0.207792 1.180683 1.900612 7 1 0 1.545293 -1.170945 2.004221 8 1 0 -0.207789 -1.180703 1.900601 9 6 0 2.021998 0.668300 -0.665187 10 6 0 2.021999 -0.668291 -0.665194 11 1 0 0.819737 -2.384880 -0.051297 12 1 0 0.819732 2.384881 -0.051275 13 6 0 -0.431594 -0.774717 -0.821554 14 1 0 -0.413209 -1.189636 -1.833093 15 6 0 -0.431594 0.774722 -0.821549 16 1 0 -0.413206 1.189649 -1.833085 17 8 0 -1.696134 -1.151131 -0.250795 18 8 0 -1.696137 1.151131 -0.250793 19 6 0 -2.312530 -0.000001 0.309957 20 1 0 2.819088 -1.286855 -1.069249 21 1 0 2.819086 1.286869 -1.069237 22 1 0 -3.369590 -0.000002 0.030742 23 1 0 -2.189872 -0.000002 1.400325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551309 0.000000 3 C 2.533823 2.583856 0.000000 4 C 1.553376 2.533823 1.551309 0.000000 5 H 1.094868 2.167654 3.278687 2.199215 0.000000 6 H 1.095315 2.173738 3.290383 2.206317 1.756168 7 H 2.199215 3.278687 2.167655 1.094868 2.341874 8 H 2.206317 3.290382 2.173738 1.095315 2.934995 9 C 2.485087 1.518762 2.400041 2.872610 2.757840 10 C 2.872610 2.400041 1.518762 2.485087 3.276555 11 H 3.495499 3.676990 1.093566 2.193008 4.170779 12 H 2.193008 1.093566 3.676990 3.495499 2.495039 13 C 2.961758 2.531117 1.550169 2.522925 3.959630 14 H 3.972168 3.298919 2.176037 3.475946 4.912539 15 C 2.522926 1.550170 2.531117 2.961759 3.471323 16 H 3.475945 2.176036 3.298917 3.972168 4.308254 17 O 3.505180 3.495607 2.504109 2.951274 4.580822 18 O 2.951279 2.504110 3.495610 3.505187 3.948718 19 C 3.305743 3.380979 3.380982 3.305745 4.373146 20 H 3.876762 3.441136 2.278439 3.321344 4.136369 21 H 3.321344 2.278439 3.441136 3.876762 3.328995 22 H 4.372039 4.359622 4.359624 4.372040 5.424184 23 H 2.990120 3.550247 3.550252 2.990124 3.960709 6 7 8 9 10 6 H 0.000000 7 H 2.934995 0.000000 8 H 2.361386 1.756168 0.000000 9 C 3.437707 3.276555 3.869630 0.000000 10 C 3.869630 2.757840 3.437707 1.336591 0.000000 11 H 4.192732 2.495039 2.513118 3.338293 2.183800 12 H 2.513118 4.170779 4.192732 2.183800 3.338293 13 C 3.359147 3.471323 2.761348 2.850765 2.460873 14 H 4.427320 4.308254 3.739352 3.278134 2.750642 15 C 2.761350 3.959631 3.359148 2.460872 2.850764 16 H 3.739354 4.912538 4.427321 2.750637 3.278129 17 O 3.504436 3.948713 2.616210 4.160115 3.772185 18 O 2.616217 4.580829 3.504444 3.772185 4.160116 19 C 2.890349 4.373149 2.890352 4.492846 4.492847 20 H 4.906203 3.328995 4.241847 2.149709 1.086845 21 H 4.241848 4.136368 4.906203 1.086846 2.149709 22 H 3.858419 5.424186 3.858421 5.477240 5.477241 23 H 2.360709 3.960714 2.360716 4.738441 4.738443 11 12 13 14 15 11 H 0.000000 12 H 4.769760 0.000000 13 C 2.179851 3.484566 0.000000 14 H 2.474583 4.179975 1.093484 0.000000 15 C 3.484566 2.179851 1.549439 2.209584 0.000000 16 H 4.179972 2.474583 2.209584 2.379284 1.093483 17 O 2.809190 4.344280 1.437538 2.037412 2.373548 18 O 4.344283 2.809189 2.373548 3.103026 1.437538 19 C 3.953384 3.953380 2.327751 3.100857 2.327750 20 H 2.497857 4.302945 3.300087 3.322748 3.857252 21 H 4.302945 2.497858 3.857253 4.142980 3.300086 22 H 4.821290 4.821287 3.155695 3.691788 3.155696 23 H 4.105191 4.105183 2.937427 3.876436 2.937425 16 17 18 19 20 16 H 0.000000 17 O 3.103030 0.000000 18 O 2.037411 2.302262 0.000000 19 C 3.100859 1.421086 1.421086 0.000000 20 H 4.142974 4.590809 5.196240 5.467331 0.000000 21 H 3.322744 5.196240 4.590808 5.467329 2.573724 22 H 3.691791 2.050564 2.050564 1.093315 6.416051 23 H 3.876435 2.072456 2.072456 1.097245 5.731010 21 22 23 21 H 0.000000 22 H 6.416050 0.000000 23 H 5.731007 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 0.703383 0.776682 1.431469 2 6 0 0.799518 1.291928 -0.028613 3 6 0 0.799521 -1.291928 -0.028623 4 6 0 0.703385 -0.776693 1.431463 5 1 0 1.551374 1.170930 2.000869 6 1 0 -0.201727 1.180684 1.897593 7 1 0 1.551377 -1.170943 2.000860 8 1 0 -0.201725 -1.180701 1.897584 9 6 0 2.027560 0.668300 -0.668643 10 6 0 2.027561 -0.668291 -0.668648 11 1 0 0.825419 -2.384880 -0.054515 12 1 0 0.825414 2.384881 -0.054496 13 6 0 -0.426062 -0.774717 -0.824528 14 1 0 -0.407876 -1.189637 -1.836070 15 6 0 -0.426063 0.774722 -0.824524 16 1 0 -0.407873 1.189647 -1.836063 17 8 0 -1.690491 -1.151131 -0.253521 18 8 0 -1.690494 1.151131 -0.253520 19 6 0 -2.306777 -0.000001 0.307352 20 1 0 2.824571 -1.286855 -1.072860 21 1 0 2.824569 1.286869 -1.072849 22 1 0 -3.363891 -0.000002 0.028344 23 1 0 -2.183906 -0.000001 1.397696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131729 1.1749126 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 675.8539128724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_exo\aoz15_exo_product_from_IRC_B3LYP_level.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) = -500.584501325 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 0.000468040 0.000844881 0.001463271 2 6 0.000828286 0.000367763 -0.001054818 3 6 0.000828362 -0.000367614 -0.001054566 4 6 0.000468116 -0.000844917 0.001463030 5 1 0.000096687 -0.000523316 0.000120818 6 1 -0.000187677 -0.000446490 -0.000572561 7 1 0.000096664 0.000523317 0.000120824 8 1 -0.000187707 0.000446475 -0.000572508 9 6 -0.002335443 0.003877015 0.000505695 10 6 -0.002335497 -0.003877086 0.000505622 11 1 -0.000146361 -0.000326968 0.000210858 12 1 -0.000146361 0.000326922 0.000210889 13 6 -0.004579869 -0.002795972 0.001421899 14 1 0.000661037 0.000472294 -0.000634414 15 6 -0.004579622 0.002795971 0.001421962 16 1 0.000660967 -0.000472334 -0.000634484 17 8 0.002392748 0.005025129 0.000432156 18 8 0.002392779 -0.005024963 0.000432245 19 6 0.008446633 -0.000000093 -0.007951513 20 1 0.000592973 0.000880979 -0.000152841 21 1 0.000592948 -0.000880961 -0.000152849 22 1 -0.002138629 -0.000000023 0.001957186 23 1 -0.001889075 -0.000000010 0.002514100 ------------------------------------------------------------------- Cartesian Forces: Max 0.008446633 RMS 0.002202799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005117445 RMS 0.000931834 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 0.51661 RFO step: Lambda=-5.94405417D-04 EMin= 3.65464545D-03 Quartic linear search produced a step of 0.10588. Iteration 1 RMS(Cart)= 0.00902243 RMS(Int)= 0.00009107 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 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R2 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R3 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R4 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R5 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R6 2.06654 0.00032 -0.00272 0.00185 -0.00086 2.06568 R7 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92858 R8 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R9 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R10 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R11 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R12 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R13 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R14 2.52579 0.00265 -0.00109 0.00539 0.00430 2.53009 R15 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R16 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 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 2.70169 R20 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R21 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70168 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 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A2 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A3 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A4 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A5 1.94857 -0.00018 0.00131 -0.00539 -0.00409 1.94448 A6 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A7 1.88637 0.00005 0.00132 -0.00059 0.00072 1.88709 A8 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A9 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A10 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A11 1.86075 -0.00064 0.00162 -0.00653 -0.00491 1.85583 A12 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A13 1.88637 0.00005 0.00132 -0.00059 0.00072 1.88709 A14 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A15 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A16 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A17 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A18 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 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 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A26 2.11295 0.00103 0.00349 0.00500 0.00848 2.12142 A27 2.17625 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A28 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A29 2.11295 0.00103 0.00349 0.00500 0.00848 2.12142 A30 2.17625 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A31 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A32 1.91097 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 0.00250 -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 1.95348 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 -0.96075 0.00027 -0.00061 0.00469 0.00407 -0.95668 D2 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D3 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D4 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D5 -0.99689 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D6 -3.10819 -0.00051 0.00132 -0.00168 -0.00035 -3.10854 D7 -3.09832 0.00058 -0.00149 0.01287 0.01137 -3.08695 D8 1.02764 0.00018 -0.00091 0.00770 0.00679 1.03443 D9 -1.08366 -0.00012 0.00072 0.00484 0.00555 -1.07811 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09637 0.00033 -0.00178 0.00717 0.00538 2.10175 D12 -2.11211 0.00036 -0.00003 0.00773 0.00770 -2.10441 D13 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07471 0.00003 0.00175 0.00056 0.00232 2.07702 D16 2.11211 -0.00036 0.00003 -0.00773 -0.00770 2.10441 D17 -2.07471 -0.00003 -0.00175 -0.00056 -0.00232 -2.07702 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D20 -2.11900 -0.00011 0.00039 0.00189 0.00230 -2.11669 D21 -3.13072 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D22 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 D23 -1.02837 -0.00004 0.00029 -0.00063 -0.00038 -1.02875 D24 2.12387 0.00013 -0.00019 0.00559 0.00538 2.12925 D25 -1.05491 0.00034 -0.00205 0.00363 0.00159 -1.05331 D26 3.07133 0.00039 0.00542 0.00467 0.01002 3.08135 D27 0.99390 -0.00031 -0.00005 -0.00291 -0.00296 0.99094 D28 0.97623 0.00008 -0.00003 -0.00053 -0.00054 0.97569 D29 -1.18071 0.00014 0.00743 0.00051 0.00789 -1.17282 D30 3.02504 -0.00057 0.00196 -0.00707 -0.00509 3.01995 D31 3.10676 0.00023 -0.00129 0.00228 0.00101 3.10777 D32 0.94982 0.00028 0.00617 0.00332 0.00943 0.95925 D33 -1.12761 -0.00042 0.00071 -0.00426 -0.00355 -1.13116 D34 0.96075 -0.00027 0.00061 -0.00469 -0.00407 0.95668 D35 -1.16034 -0.00019 0.00090 -0.00635 -0.00546 -1.16580 D36 3.09832 -0.00058 0.00149 -0.01287 -0.01137 3.08695 D37 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D38 0.99689 0.00022 0.00031 -0.00119 -0.00088 0.99600 D39 -1.02764 -0.00018 0.00091 -0.00770 -0.00679 -1.03443 D40 -1.05391 0.00043 -0.00160 0.00334 0.00175 -1.05216 D41 3.10819 0.00051 -0.00132 0.00168 0.00035 3.10854 D42 1.08366 0.00012 -0.00072 -0.00484 -0.00555 1.07811 D43 -1.01195 0.00027 -0.00086 0.00433 0.00346 -1.00849 D44 2.11900 0.00011 -0.00039 -0.00189 -0.00230 2.11669 D45 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D46 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D47 1.02837 0.00004 -0.00029 0.00063 0.00038 1.02875 D48 -2.12387 -0.00013 0.00019 -0.00559 -0.00538 -2.12925 D49 -3.07133 -0.00039 -0.00542 -0.00467 -0.01002 -3.08135 D50 1.05491 -0.00034 0.00205 -0.00363 -0.00160 1.05332 D51 -0.99390 0.00031 0.00005 0.00291 0.00296 -0.99094 D52 1.18072 -0.00014 -0.00743 -0.00051 -0.00789 1.17283 D53 -0.97623 -0.00008 0.00003 0.00053 0.00054 -0.97569 D54 -3.02504 0.00057 -0.00197 0.00707 0.00509 -3.01995 D55 -0.94981 -0.00028 -0.00618 -0.00332 -0.00944 -0.95925 D56 -3.10676 -0.00023 0.00129 -0.00228 -0.00101 -3.10777 D57 1.12762 0.00042 -0.00071 0.00426 0.00355 1.13116 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D60 3.13050 -0.00015 0.00056 -0.00638 -0.00579 3.12471 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -2.14146 0.00050 -0.00430 0.00920 0.00493 -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 2.01295 0.00042 0.00372 0.00688 0.01058 2.02353 D68 2.14145 -0.00050 0.00430 -0.00920 -0.00492 2.13653 D69 -2.01296 -0.00042 -0.00372 -0.00688 -0.01058 -2.02354 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.89897 -0.00016 0.00193 -0.01028 -0.00831 1.89066 D72 -2.27561 0.00018 0.00207 -0.00583 -0.00364 -2.27924 D73 -0.19289 0.00002 0.00034 -0.00660 -0.00626 -0.19914 D74 -1.89896 0.00016 -0.00193 0.01027 0.00831 -1.89066 D75 0.19289 -0.00002 -0.00034 0.00660 0.00625 0.19915 D76 2.27561 -0.00018 -0.00207 0.00582 0.00363 2.27925 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 0.060034 0.001800 NO RMS Displacement 0.009037 0.001200 NO Predicted change in Energy=-3.418680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691409 0.777402 1.434824 2 6 0 0.790764 1.294982 -0.026722 3 6 0 0.790766 -1.294980 -0.026733 4 6 0 0.691411 -0.777414 1.434818 5 1 0 1.535102 1.169571 2.010574 6 1 0 -0.218742 1.176813 1.892288 7 1 0 1.535104 -1.169587 2.010563 8 1 0 -0.218740 -1.176831 1.892278 9 6 0 2.014157 0.669438 -0.666209 10 6 0 2.014158 -0.669429 -0.666215 11 1 0 0.816123 -2.387510 -0.051681 12 1 0 0.816119 2.387512 -0.051659 13 6 0 -0.431829 -0.776004 -0.825234 14 1 0 -0.405219 -1.184217 -1.839033 15 6 0 -0.431830 0.776010 -0.825228 16 1 0 -0.405218 1.184231 -1.839024 17 8 0 -1.688907 -1.146739 -0.254036 18 8 0 -1.688909 1.146739 -0.254030 19 6 0 -2.291662 -0.000002 0.310326 20 1 0 2.819458 -1.278587 -1.070003 21 1 0 2.819456 1.278601 -1.069991 22 1 0 -3.358830 -0.000002 0.062511 23 1 0 -2.168880 -0.000005 1.404515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553666 0.000000 3 C 2.537871 2.589962 0.000000 4 C 1.554816 2.537871 1.553666 0.000000 5 H 1.094121 2.172634 3.283089 2.198650 0.000000 6 H 1.094156 2.171558 3.288087 2.203783 1.757842 7 H 2.198650 3.283088 2.172634 1.094121 2.339158 8 H 2.203783 3.288087 2.171558 1.094156 2.931818 9 C 2.485088 1.515565 2.400949 2.873561 2.764922 10 C 2.873561 2.400949 1.515565 2.485088 3.282776 11 H 3.498846 3.682664 1.093109 2.194912 4.174045 12 H 2.194912 1.093109 3.682664 3.498846 2.500624 13 C 2.963545 2.534036 1.549735 2.523787 3.961803 14 H 3.970980 3.295645 2.174185 3.476519 4.911684 15 C 2.523788 1.549735 2.534036 2.963546 3.473540 16 H 3.476519 2.174185 3.295643 3.970980 4.310969 17 O 3.495779 3.487469 2.494478 2.941859 4.570337 18 O 2.941862 2.494479 3.487470 3.495782 3.939949 19 C 3.281397 3.360347 3.360349 3.281398 4.347742 20 H 3.876834 3.439082 2.281287 3.324738 4.139203 21 H 3.324738 2.281287 3.439082 3.876834 3.339361 22 H 4.346497 4.347882 4.347882 4.346497 5.395685 23 H 2.964209 3.533401 3.533403 2.964210 3.931246 6 7 8 9 10 6 H 0.000000 7 H 2.931818 0.000000 8 H 2.353644 1.757843 0.000000 9 C 3.433537 3.282776 3.865280 0.000000 10 C 3.865280 2.764922 3.433537 1.338868 0.000000 11 H 4.189793 2.500624 2.513097 3.340339 2.182829 12 H 2.513098 4.174045 4.189793 2.182829 3.340339 13 C 3.353182 3.473540 2.755166 2.845600 2.453466 14 H 4.419502 4.310970 3.735975 3.265721 2.737498 15 C 2.755167 3.961804 3.353183 2.453466 2.845600 16 H 3.735976 4.911683 4.419502 2.737496 3.265719 17 O 3.488121 3.939946 2.601722 4.145005 3.756382 18 O 2.601726 4.570340 3.488124 3.756382 4.145006 19 C 2.860856 4.347743 2.860857 4.465630 4.465630 20 H 4.902531 3.339361 4.244538 2.146243 1.087486 21 H 4.244538 4.139203 4.902531 1.087486 2.146243 22 H 3.820096 5.395685 3.820096 5.463348 5.463348 23 H 2.329348 3.931248 2.329351 4.715278 4.715279 11 12 13 14 15 11 H 0.000000 12 H 4.775022 0.000000 13 C 2.180074 3.487639 0.000000 14 H 2.476736 4.176555 1.093222 0.000000 15 C 3.487639 2.180073 1.552015 2.207034 0.000000 16 H 4.176554 2.476736 2.207034 2.368448 1.093222 17 O 2.802791 4.336708 1.429670 2.039970 2.367165 18 O 4.336710 2.802791 2.367165 3.097330 1.429670 19 C 3.935679 3.935677 2.313148 3.095283 2.313148 20 H 2.506001 4.300078 3.298995 3.316452 3.853849 21 H 4.300078 2.506001 3.853850 4.129821 3.298994 22 H 4.810766 4.810764 3.155567 3.707027 3.155567 23 H 4.090346 4.090342 2.931092 3.877301 2.931092 16 17 18 19 20 16 H 0.000000 17 O 3.097332 0.000000 18 O 2.039969 2.293479 0.000000 19 C 3.095284 1.413090 1.413090 0.000000 20 H 4.129818 4.583507 5.183955 5.446433 0.000000 21 H 3.316450 5.183955 4.583507 5.446432 2.557188 22 H 3.707029 2.050329 2.050329 1.095563 6.410039 23 H 3.877301 2.072719 2.072719 1.101057 5.713276 21 22 23 21 H 0.000000 22 H 6.410039 0.000000 23 H 5.713274 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 0.695231 0.777405 1.433717 2 6 0 0.796070 1.294981 -0.027729 3 6 0 0.796072 -1.294981 -0.027734 4 6 0 0.695232 -0.777411 1.433714 5 1 0 1.538339 1.169576 2.010322 6 1 0 -0.215383 1.176818 1.890256 7 1 0 1.538340 -1.169582 2.010317 8 1 0 -0.215382 -1.176826 1.890251 9 6 0 2.020112 0.669436 -0.665972 10 6 0 2.020112 -0.669432 -0.665975 11 1 0 0.821453 -2.387511 -0.052653 12 1 0 0.821451 2.387511 -0.052643 13 6 0 -0.425712 -0.776006 -0.827477 14 1 0 -0.398073 -1.184221 -1.841247 15 6 0 -0.425712 0.776009 -0.827474 16 1 0 -0.398071 1.184226 -1.841244 17 8 0 -1.683369 -1.146739 -0.257554 18 8 0 -1.683371 1.146739 -0.257554 19 6 0 -2.286697 0.000000 0.306193 20 1 0 2.825821 -1.278591 -1.068943 21 1 0 2.825820 1.278597 -1.068938 22 1 0 -3.353612 -0.000001 0.057294 23 1 0 -2.165025 -0.000001 1.400506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115800 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 677.1241946631 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_exo\aoz15_exo_product_from_IRC_B3LYP_level.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 0.000145162 -0.000262884 -0.000115613 2 6 0.001110811 -0.000597257 -0.000412638 3 6 0.001110858 0.000597231 -0.000412569 4 6 0.000145161 0.000262874 -0.000115681 5 1 0.000318300 -0.000008102 0.000062710 6 1 -0.000332374 0.000114607 0.000193682 7 1 0.000318286 0.000008103 0.000062719 8 1 -0.000332360 -0.000114614 0.000193701 9 6 0.000027403 0.001072958 0.000235545 10 6 0.000027410 -0.001072962 0.000235517 11 1 -0.000148648 -0.000606457 0.000173054 12 1 -0.000148638 0.000606489 0.000173065 13 6 -0.000804664 -0.001270179 0.000980790 14 1 -0.000138885 -0.000282028 -0.000626865 15 6 -0.000804601 0.001270156 0.000980700 16 1 -0.000138913 0.000282010 -0.000626859 17 8 0.000552697 0.001259284 -0.000662386 18 8 0.000552716 -0.001259202 -0.000662274 19 6 -0.000284964 -0.000000054 -0.000580029 20 1 -0.000189694 0.000435413 0.000045859 21 1 -0.000189693 -0.000435404 0.000045855 22 1 -0.000837333 -0.000000008 0.000006971 23 1 0.000041962 0.000000027 0.000824745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270179 RMS 0.000562874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841661 RMS 0.000283145 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=-2.66130035D-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 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R2 2.93818 -0.00005 0.00007 -0.00017 -0.00009 2.93808 R3 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R4 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R5 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.92858 0.00083 -0.00002 0.00296 0.00294 2.93151 R8 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R9 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R10 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R11 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R13 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R14 2.53009 0.00053 0.00012 0.00129 0.00141 2.53151 R15 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R16 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 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 2.70169 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R20 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R21 2.70168 -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 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A2 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A3 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A4 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A5 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94467 A6 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A7 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A8 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A9 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A10 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A11 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A12 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A13 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A14 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A15 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A16 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A17 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A18 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 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 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A26 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A27 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A28 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A29 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A30 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 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 -0.00181 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 1.95348 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 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95699 D2 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D3 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D4 1.16580 -0.00009 0.00015 -0.00268 -0.00253 1.16327 D5 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D6 -3.10854 -0.00005 -0.00001 -0.00273 -0.00274 -3.11129 D7 -3.08695 -0.00004 0.00031 -0.00152 -0.00121 -3.08816 D8 1.03443 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D9 -1.07811 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D12 -2.10441 -0.00005 0.00021 -0.00143 -0.00122 -2.10564 D13 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07702 0.00000 0.00006 0.00049 0.00055 2.07757 D16 2.10441 0.00005 -0.00021 0.00143 0.00122 2.10564 D17 -2.07702 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D20 -2.11669 0.00007 0.00006 -0.00065 -0.00059 -2.11728 D21 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D22 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02445 D23 -1.02875 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D24 2.12925 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D25 -1.05331 0.00015 0.00004 0.00101 0.00105 -1.05226 D26 3.08135 0.00012 0.00027 0.00340 0.00367 3.08503 D27 0.99094 -0.00002 -0.00008 0.00211 0.00203 0.99297 D28 0.97569 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D29 -1.17282 -0.00005 0.00022 0.00217 0.00238 -1.17044 D30 3.01995 -0.00018 -0.00014 0.00088 0.00074 3.02069 D31 3.10777 0.00013 0.00003 0.00208 0.00211 3.10987 D32 0.95925 0.00009 0.00026 0.00447 0.00473 0.96398 D33 -1.13116 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D34 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95699 D35 -1.16580 0.00009 -0.00015 0.00268 0.00253 -1.16327 D36 3.08695 0.00004 -0.00031 0.00152 0.00121 3.08816 D37 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D38 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D39 -1.03443 0.00001 -0.00019 0.00195 0.00176 -1.03267 D40 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D41 3.10854 0.00005 0.00001 0.00273 0.00274 3.11129 D42 1.07811 0.00000 -0.00015 0.00158 0.00143 1.07954 D43 -1.00849 -0.00004 0.00009 -0.00053 -0.00044 -1.00893 D44 2.11669 -0.00007 -0.00006 0.00065 0.00059 2.11728 D45 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D46 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02445 D47 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D48 -2.12925 0.00009 -0.00015 0.00150 0.00135 -2.12790 D49 -3.08135 -0.00012 -0.00027 -0.00340 -0.00367 -3.08503 D50 1.05332 -0.00015 -0.00004 -0.00101 -0.00105 1.05227 D51 -0.99094 0.00002 0.00008 -0.00211 -0.00203 -0.99297 D52 1.17283 0.00005 -0.00022 -0.00217 -0.00238 1.17044 D53 -0.97569 0.00001 0.00001 0.00022 0.00024 -0.97545 D54 -3.01995 0.00018 0.00014 -0.00088 -0.00074 -3.02068 D55 -0.95925 -0.00009 -0.00026 -0.00447 -0.00473 -0.96398 D56 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10987 D57 1.13116 0.00004 0.00010 -0.00318 -0.00308 1.12808 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D60 3.12471 -0.00002 -0.00016 0.00127 0.00111 3.12582 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12312 -0.00013 -0.00015 -0.00225 -0.00241 2.12071 D64 -2.13653 -0.00052 0.00013 -0.00560 -0.00547 -2.14200 D65 -2.12312 0.00013 0.00016 0.00225 0.00241 -2.12071 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02353 -0.00039 0.00029 -0.00335 -0.00306 2.02047 D68 2.13653 0.00052 -0.00013 0.00561 0.00547 2.14200 D69 -2.02354 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 0.00229 1.89296 D72 -2.27924 0.00011 -0.00010 0.00399 0.00389 -2.27535 D73 -0.19914 0.00000 -0.00017 0.00103 0.00086 -0.19829 D74 -1.89066 0.00006 0.00023 -0.00252 -0.00230 -1.89295 D75 0.19915 0.00000 0.00017 -0.00103 -0.00086 0.19829 D76 2.27925 -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=-3.139039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696663 0.777377 1.436990 2 6 0 0.791754 1.295686 -0.025064 3 6 0 0.791756 -1.295685 -0.025075 4 6 0 0.696664 -0.777389 1.436984 5 1 0 1.543809 1.168034 2.009282 6 1 0 -0.211911 1.177164 1.898392 7 1 0 1.543810 -1.168049 2.009272 8 1 0 -0.211909 -1.177180 1.898382 9 6 0 2.013486 0.669812 -0.665794 10 6 0 2.013487 -0.669803 -0.665800 11 1 0 0.816071 -2.389111 -0.048164 12 1 0 0.816067 2.389112 -0.048144 13 6 0 -0.433270 -0.776851 -0.822960 14 1 0 -0.405459 -1.184030 -1.838206 15 6 0 -0.433271 0.776857 -0.822954 16 1 0 -0.405460 1.184045 -1.838196 17 8 0 -1.692244 -1.144771 -0.257276 18 8 0 -1.692246 1.144771 -0.257268 19 6 0 -2.299574 -0.000002 0.303752 20 1 0 2.819012 -1.276081 -1.072186 21 1 0 2.819010 1.276094 -1.072174 22 1 0 -3.367481 -0.000002 0.052825 23 1 0 -2.183501 -0.000006 1.400282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554120 0.000000 3 C 2.538555 2.591370 0.000000 4 C 1.554766 2.538555 1.554120 0.000000 5 H 1.094435 2.172659 3.282393 2.197692 0.000000 6 H 1.094635 2.172804 3.289689 2.204241 1.759241 7 H 2.197692 3.282393 2.172659 1.094435 2.336083 8 H 2.204241 3.289689 2.172804 1.094635 2.931701 9 C 2.483404 1.514887 2.401316 2.872296 2.761314 10 C 2.872296 2.401316 1.514887 2.483404 3.279376 11 H 3.499512 3.684949 1.093940 2.194896 4.173244 12 H 2.194896 1.093940 3.684949 3.499512 2.500728 13 C 2.966437 2.536283 1.551289 2.526677 3.963965 14 H 3.973500 3.296937 2.175600 3.479497 4.912740 15 C 2.526677 1.551289 2.536283 2.966437 3.476122 16 H 3.479497 2.175599 3.296936 3.973500 4.313119 17 O 3.503151 3.489985 2.499390 2.951672 4.578033 18 O 2.951673 2.499390 3.489986 3.503152 3.950929 19 C 3.296359 3.367972 3.367973 3.296359 4.364027 20 H 3.875180 3.438055 2.281796 3.324002 4.134644 21 H 3.324002 2.281796 3.438055 3.875180 3.336644 22 H 4.363198 4.357076 4.357076 4.363198 5.414130 23 H 2.983457 3.544372 3.544373 2.983457 3.953231 6 7 8 9 10 6 H 0.000000 7 H 2.931701 0.000000 8 H 2.354344 1.759241 0.000000 9 C 3.432907 3.279376 3.865070 0.000000 10 C 3.865070 2.761314 3.432907 1.339615 0.000000 11 H 4.190959 2.500728 2.512879 3.342495 2.184330 12 H 2.512879 4.173244 4.190959 2.184330 3.342495 13 C 3.357519 3.476122 2.759523 2.846779 2.454135 14 H 4.424349 4.313119 3.741604 3.265359 2.736834 15 C 2.759524 3.963965 3.357519 2.454134 2.846778 16 H 3.741604 4.912740 4.424349 2.736833 3.265358 17 O 3.497095 3.950928 2.615206 4.146327 3.758314 18 O 2.615208 4.578035 3.497096 3.758315 4.146328 19 C 2.878704 4.364028 2.878704 4.471147 4.471147 20 H 4.901962 3.336644 4.245060 2.144883 1.087011 21 H 4.245060 4.134644 4.901962 1.087011 2.144883 22 H 3.840503 5.414130 3.840503 5.469906 5.469906 23 H 2.349683 3.953232 2.349685 4.725677 4.725678 11 12 13 14 15 11 H 0.000000 12 H 4.778223 0.000000 13 C 2.181867 3.490631 0.000000 14 H 2.479638 4.178970 1.094208 0.000000 15 C 3.490631 2.181867 1.553708 2.208300 0.000000 16 H 4.178970 2.479638 2.208300 2.368074 1.094208 17 O 2.807802 4.338628 1.428419 2.038798 2.365938 18 O 4.338629 2.807803 2.365937 3.094915 1.428419 19 C 3.941945 3.941944 2.314318 3.094766 2.314317 20 H 2.509826 4.300475 3.299801 3.315490 3.854091 21 H 4.300475 2.509826 3.854091 4.127495 3.299800 22 H 4.818729 4.818728 3.159128 3.708301 3.159128 23 H 4.099176 4.099175 2.934212 3.879581 2.934212 16 17 18 19 20 16 H 0.000000 17 O 3.094916 0.000000 18 O 2.038798 2.289542 0.000000 19 C 3.094767 1.412125 1.412125 0.000000 20 H 4.127494 4.586148 5.184213 5.451743 0.000000 21 H 3.315489 5.184213 4.586148 5.451743 2.552175 22 H 3.708302 2.052578 2.052578 1.096991 6.416130 23 H 3.879581 2.073479 2.073480 1.102656 5.724212 21 22 23 21 H 0.000000 22 H 6.416130 0.000000 23 H 5.724211 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 0.705925 0.777382 1.433649 2 6 0 0.797514 1.295685 -0.028631 3 6 0 0.797515 -1.295685 -0.028634 4 6 0 0.705925 -0.777384 1.433647 5 1 0 1.554440 1.168040 2.003908 6 1 0 -0.201540 1.177170 1.897224 7 1 0 1.554440 -1.168043 2.003906 8 1 0 -0.201540 -1.177174 1.897222 9 6 0 2.017707 0.669808 -0.672284 10 6 0 2.017707 -0.669807 -0.672285 11 1 0 0.821774 -2.389111 -0.051777 12 1 0 0.821773 2.389111 -0.051773 13 6 0 -0.429419 -0.776854 -0.823584 14 1 0 -0.404040 -1.184036 -1.838892 15 6 0 -0.429419 0.776855 -0.823583 16 1 0 -0.404039 1.184038 -1.838890 17 8 0 -1.687035 -1.144771 -0.254884 18 8 0 -1.687035 1.144771 -0.254884 19 6 0 -2.293018 0.000000 0.307593 20 1 0 2.822257 -1.276086 -1.080597 21 1 0 2.822256 1.276089 -1.080595 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 676.7341097901 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_exo\aoz15_exo_product_from_IRC_B3LYP_level.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 -0.000081428 -0.000175400 -0.000143202 2 6 0.000165267 -0.000129791 -0.000055724 3 6 0.000165284 0.000129787 -0.000055707 4 6 -0.000081424 0.000175402 -0.000143224 5 1 0.000028250 0.000072481 0.000014769 6 1 -0.000136008 0.000009932 0.000080162 7 1 0.000028249 -0.000072485 0.000014777 8 1 -0.000136004 -0.000009936 0.000080171 9 6 -0.000076130 -0.000008236 0.000005447 10 6 -0.000076124 0.000008243 0.000005437 11 1 -0.000028037 -0.000069420 0.000038412 12 1 -0.000028030 0.000069426 0.000038417 13 6 -0.000171484 -0.000357486 0.000059123 14 1 0.000000425 -0.000110268 -0.000044163 15 6 -0.000171461 0.000357475 0.000059074 16 1 0.000000415 0.000110256 -0.000044165 17 8 0.000254198 -0.000255296 -0.000148204 18 8 0.000254222 0.000255340 -0.000148149 19 6 -0.000053573 -0.000000027 0.000600332 20 1 -0.000061251 0.000054518 0.000022187 21 1 -0.000061249 -0.000054518 0.000022187 22 1 0.000117836 -0.000000011 -0.000266737 23 1 0.000148055 0.000000012 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 0.000329785 RMS 0.000089313 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 0.36236 Eigenvalues --- 0.38317 0.39348 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83441401D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84468 0.16801 -0.01269 Iteration 1 RMS(Cart)= 0.00206755 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 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R2 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R3 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R4 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R5 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R8 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R9 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R12 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.53151 0.00002 -0.00016 -0.00001 -0.00018 2.53133 R15 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 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 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A2 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A3 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A4 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A5 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A6 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A7 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A8 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A9 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A10 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A11 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85622 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A14 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A15 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A16 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A17 1.85578 0.00003 -0.00005 0.00049 0.00043 1.85622 A18 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 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 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A26 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A27 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A30 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 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 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D2 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D3 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D4 1.16327 0.00006 0.00046 0.00051 0.00097 1.16424 D5 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D6 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11003 D7 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08730 D8 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D9 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D12 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D13 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D16 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D17 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07757 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D20 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D21 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D22 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D23 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D24 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D25 -1.05226 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D26 3.08503 -0.00008 -0.00044 -0.00156 -0.00200 3.08303 D27 0.99297 -0.00006 -0.00035 -0.00151 -0.00186 0.99111 D28 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D29 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D30 3.02069 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D31 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D32 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D33 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D34 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D35 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16424 D36 3.08816 -0.00005 -0.00033 -0.00053 -0.00087 3.08730 D37 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D38 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D39 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D40 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D41 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11003 D42 1.07954 -0.00006 -0.00029 -0.00086 -0.00116 1.07838 D43 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D44 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D45 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D46 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D47 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D48 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D49 -3.08503 0.00008 0.00044 0.00156 0.00200 -3.08303 D50 1.05227 0.00005 0.00014 0.00058 0.00072 1.05299 D51 -0.99297 0.00006 0.00035 0.00151 0.00186 -0.99110 D52 1.17044 0.00006 0.00027 0.00127 0.00154 1.17198 D53 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D54 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01929 D55 -0.96398 0.00000 0.00062 0.00015 0.00076 -0.96322 D56 -3.10987 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D57 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12870 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D60 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.89296 -0.00010 -0.00046 -0.00201 -0.00247 1.89049 D72 -2.27535 -0.00010 -0.00065 -0.00189 -0.00254 -2.27789 D73 -0.19829 -0.00003 -0.00021 -0.00115 -0.00136 -0.19965 D74 -1.89295 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 2.27790 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=-3.897079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694297 0.777299 1.435931 2 6 0 0.791914 1.295714 -0.025859 3 6 0 0.791916 -1.295713 -0.025870 4 6 0 0.694298 -0.777311 1.435924 5 1 0 1.540455 1.168385 2.009561 6 1 0 -0.215334 1.176832 1.896020 7 1 0 1.540457 -1.168401 2.009551 8 1 0 -0.215332 -1.176849 1.896010 9 6 0 2.013865 0.669765 -0.665590 10 6 0 2.013866 -0.669757 -0.665596 11 1 0 0.816095 -2.389285 -0.048417 12 1 0 0.816092 2.389286 -0.048396 13 6 0 -0.432898 -0.777310 -0.824089 14 1 0 -0.405766 -1.185532 -1.839108 15 6 0 -0.432899 0.777317 -0.824083 16 1 0 -0.405767 1.185547 -1.839098 17 8 0 -1.690845 -1.144930 -0.256726 18 8 0 -1.690847 1.144930 -0.256717 19 6 0 -2.296222 -0.000002 0.306661 20 1 0 2.819597 -1.275747 -1.071656 21 1 0 2.819596 1.275760 -1.071645 22 1 0 -3.364458 -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 1.554063 0.000000 3 C 2.538458 2.591427 0.000000 4 C 1.554610 2.538458 1.554063 0.000000 5 H 1.094524 2.172432 3.282540 2.197902 0.000000 6 H 1.094869 2.173086 3.289634 2.204040 1.759477 7 H 2.197902 3.282540 2.172432 1.094524 2.336786 8 H 2.204040 3.289634 2.173086 1.094869 2.931861 9 C 2.483790 1.514672 2.401147 2.872568 2.762095 10 C 2.872568 2.401147 1.514672 2.483790 3.280144 11 H 3.499340 3.685147 1.094072 2.194667 4.173366 12 H 2.194667 1.094072 3.685147 3.499340 2.500098 13 C 2.965649 2.536684 1.551149 2.525516 3.963512 14 H 3.973503 3.298316 2.175870 3.478882 4.913344 15 C 2.525516 1.551149 2.536684 2.965649 3.475140 16 H 3.478882 2.175870 3.298316 3.973502 4.312800 17 O 3.499851 3.489145 2.498026 2.947731 4.574799 18 O 2.947732 2.498026 3.489146 3.499852 3.946882 19 C 3.289780 3.365418 3.365418 3.289781 4.357188 20 H 3.875550 3.437673 2.281569 3.324649 4.135684 21 H 3.324649 2.281569 3.437673 3.875550 3.337897 22 H 4.356452 4.354446 4.354446 4.356452 5.406952 23 H 2.974662 3.540297 3.540298 2.974662 3.943512 6 7 8 9 10 6 H 0.000000 7 H 2.931861 0.000000 8 H 2.353681 1.759477 0.000000 9 C 3.433409 3.280144 3.865372 0.000000 10 C 3.865372 2.762095 3.433408 1.339522 0.000000 11 H 4.190689 2.500098 2.512895 3.342655 2.184569 12 H 2.512895 4.173366 4.190689 2.184569 3.342655 13 C 3.356338 3.475140 2.757881 2.847069 2.454250 14 H 4.423597 4.312800 3.739980 3.267091 2.738206 15 C 2.757881 3.963512 3.356338 2.454250 2.847069 16 H 3.739980 4.913344 4.423597 2.738206 3.267091 17 O 3.493140 3.946881 2.610064 4.145500 3.757373 18 O 2.610065 4.574800 3.493141 3.757373 4.145500 19 C 2.870732 4.357189 2.870732 4.468861 4.468861 20 H 4.902352 3.337897 4.245895 2.144554 1.086881 21 H 4.245895 4.135684 4.902352 1.086881 2.144554 22 H 3.831879 5.406952 3.831879 5.467845 5.467845 23 H 2.339984 3.943513 2.339985 4.721144 4.721144 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.181769 3.491276 0.000000 14 H 2.479625 4.180779 1.094369 0.000000 15 C 3.491276 2.181769 1.554627 2.209929 0.000000 16 H 4.180778 2.479625 2.209929 2.371078 1.094369 17 O 2.806521 4.338066 1.428102 2.038874 2.366295 18 O 4.338067 2.806521 2.366295 3.096198 1.428102 19 C 3.939704 3.939704 2.314040 3.095743 2.314040 20 H 2.510181 4.300414 3.299766 3.316638 3.854231 21 H 4.300414 2.510181 3.854231 4.129154 3.299765 22 H 4.816310 4.816310 3.158301 3.708801 3.158301 23 H 4.095435 4.095434 2.933438 3.879804 2.933438 16 17 18 19 20 16 H 0.000000 17 O 3.096199 0.000000 18 O 2.038874 2.289860 0.000000 19 C 3.095744 1.412354 1.412354 0.000000 20 H 4.129153 4.585337 5.183426 5.449669 0.000000 21 H 3.316637 5.183426 4.585337 5.449669 2.551506 22 H 3.708801 2.051918 2.051918 1.096983 6.414383 23 H 3.879804 2.073997 2.073997 1.102747 5.719725 21 22 23 21 H 0.000000 22 H 6.414383 0.000000 23 H 5.719725 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 0.701536 0.777304 1.433523 2 6 0 0.797442 1.295713 -0.028382 3 6 0 0.797442 -1.295713 -0.028384 4 6 0 0.701537 -0.777306 1.433522 5 1 0 1.548366 1.168392 2.006160 6 1 0 -0.207555 1.176839 1.894676 7 1 0 1.548366 -1.168394 2.006159 8 1 0 -0.207555 -1.176842 1.894675 9 6 0 2.018643 0.669762 -0.669541 10 6 0 2.018643 -0.669761 -0.669542 11 1 0 0.821594 -2.389286 -0.050954 12 1 0 0.821594 2.389286 -0.050952 13 6 0 -0.428305 -0.777313 -0.825170 14 1 0 -0.402362 -1.185538 -1.840218 15 6 0 -0.428305 0.777314 -0.825169 16 1 0 -0.402361 1.185540 -1.840217 17 8 0 -1.685587 -1.144930 -0.256333 18 8 0 -1.685588 1.144930 -0.256333 19 6 0 -2.290304 0.000000 0.307758 20 1 0 2.823898 -1.275752 -1.076543 21 1 0 2.823897 1.275754 -1.076542 22 1 0 -3.358831 0.000000 0.059518 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 676.8648970551 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_exo\aoz15_exo_product_from_IRC_B3LYP_level.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 0.000002747 -0.000059620 0.000021856 2 6 0.000071532 -0.000032990 -0.000026908 3 6 0.000071538 0.000032997 -0.000026897 4 6 0.000002751 0.000059621 0.000021842 5 1 -0.000010237 0.000010819 0.000020255 6 1 0.000042918 0.000008713 -0.000009760 7 1 -0.000010238 -0.000010822 0.000020259 8 1 0.000042917 -0.000008715 -0.000009755 9 6 -0.000069643 0.000046253 0.000038247 10 6 -0.000069640 -0.000046251 0.000038244 11 1 -0.000000224 0.000013139 0.000003823 12 1 -0.000000222 -0.000013140 0.000003826 13 6 -0.000053344 -0.000088878 -0.000018868 14 1 -0.000019503 0.000013455 0.000027603 15 6 -0.000053332 0.000088871 -0.000018885 16 1 -0.000019509 -0.000013462 0.000027598 17 8 0.000072398 -0.000089305 -0.000084340 18 8 0.000072411 0.000089333 -0.000084313 19 6 -0.000225143 -0.000000017 0.000206803 20 1 -0.000000663 -0.000008610 -0.000004487 21 1 -0.000000662 0.000008610 -0.000004487 22 1 0.000093676 -0.000000006 -0.000026177 23 1 0.000059474 0.000000006 -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 0.23361 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=-2.00120015D-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 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R2 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R3 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R4 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R5 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R9 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R15 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R16 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 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 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A2 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A3 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A4 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A5 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A6 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A7 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A8 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A9 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A10 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A11 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A14 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A15 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A16 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A17 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A18 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 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 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A26 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A27 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A30 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 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 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D2 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D3 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D4 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D5 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D6 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D7 -3.08730 -0.00001 -0.00007 -0.00005 -0.00012 -3.08742 D8 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D9 -1.07838 -0.00001 -0.00002 -0.00007 -0.00010 -1.07848 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D12 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D13 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D16 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D17 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D20 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D21 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D22 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D23 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D24 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D25 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D26 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D27 0.99111 0.00002 -0.00001 0.00012 0.00011 0.99122 D28 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D29 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D30 3.01929 0.00002 0.00002 0.00015 0.00016 3.01945 D31 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D32 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D33 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D34 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D35 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D36 3.08730 0.00001 0.00007 0.00005 0.00012 3.08742 D37 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D38 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D39 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D40 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D41 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D42 1.07838 0.00001 0.00002 0.00007 0.00010 1.07848 D43 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D44 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D45 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D46 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D47 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D48 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D49 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D50 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D51 -0.99110 -0.00002 0.00001 -0.00012 -0.00011 -0.99122 D52 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D53 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D54 -3.01929 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D55 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D56 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D57 1.12870 -0.00001 -0.00002 -0.00009 -0.00010 1.12860 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D60 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00010 -0.00018 2.02105 D68 2.14031 0.00001 0.00001 0.00009 0.00010 2.14041 D69 -2.02123 0.00001 0.00007 0.00011 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 -2.27789 0.00000 -0.00001 -0.00020 -0.00021 -2.27810 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 2.27790 0.00000 0.00001 0.00020 0.00021 2.27811 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=-2.344382D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5147 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5147 -DE/DX = -0.0001 ! ! R10 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5511 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3395 -DE/DX = 0.0 ! ! R15 R(9,21) 1.0869 -DE/DX = 0.0 ! ! R16 R(10,20) 1.0869 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R18 R(13,15) 1.5546 -DE/DX = 0.0001 ! ! R19 R(13,17) 1.4281 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4281 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4124 -DE/DX = 0.0001 ! ! R23 R(18,19) 1.4124 -DE/DX = 0.0001 ! ! R24 R(19,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(19,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.4864 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9788 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.0097 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9353 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.4024 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9576 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.065 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.7443 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.8422 -DE/DX = 0.0 ! ! A10 A(9,2,12) 112.7394 -DE/DX = 0.0 ! ! A11 A(9,2,15) 106.3534 -DE/DX = 0.0 ! ! A12 A(12,2,15) 109.9316 -DE/DX = 0.0 ! ! A13 A(4,3,10) 108.065 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.7443 -DE/DX = 0.0 ! ! A15 A(4,3,13) 108.8422 -DE/DX = 0.0 ! ! A16 A(10,3,11) 112.7394 -DE/DX = 0.0 ! ! A17 A(10,3,13) 106.3534 -DE/DX = 0.0 ! ! A18 A(11,3,13) 109.9316 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4864 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9353 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.4024 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.9788 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.0097 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9576 -DE/DX = 0.0 ! ! A25 A(2,9,10) 114.4097 -DE/DX = 0.0 ! ! A26 A(2,9,21) 121.6975 -DE/DX = 0.0 ! ! A27 A(10,9,21) 123.8866 -DE/DX = 0.0 ! ! A28 A(3,10,9) 114.4097 -DE/DX = 0.0 ! ! A29 A(3,10,20) 121.6975 -DE/DX = 0.0 ! ! A30 A(9,10,20) 123.8866 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4537 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5241 -DE/DX = 0.0 ! ! A33 A(3,13,17) 113.8951 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.9022 -DE/DX = 0.0 ! ! A35 A(14,13,17) 107.1153 -DE/DX = 0.0 ! ! A36 A(15,13,17) 104.9168 -DE/DX = 0.0 ! ! A37 A(2,15,13) 109.5241 -DE/DX = 0.0 ! ! A38 A(2,15,16) 109.4536 -DE/DX = 0.0 ! ! A39 A(2,15,18) 113.8951 -DE/DX = 0.0 ! ! A40 A(13,15,16) 111.9022 -DE/DX = 0.0 ! ! A41 A(13,15,18) 104.9168 -DE/DX = 0.0 ! ! A42 A(16,15,18) 107.1152 -DE/DX = 0.0 ! ! A43 A(13,17,19) 109.1086 -DE/DX = 0.0 ! ! A44 A(15,18,19) 109.1086 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.3196 -DE/DX = 0.0 ! ! A46 A(17,19,22) 109.067 -DE/DX = 0.0 ! ! A47 A(17,19,23) 110.4959 -DE/DX = 0.0 ! ! A48 A(18,19,22) 109.067 -DE/DX = 0.0 ! ! A49 A(18,19,23) 110.4959 -DE/DX = 0.0 ! ! A50 A(22,19,23) 109.362 -DE/DX = 0.0001 ! ! D1 D(4,1,2,9) -54.7942 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.733 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 60.3082 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.7063 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -57.2326 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -178.1913 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.8891 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 59.172 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -61.7868 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.3137 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.6506 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.3137 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0357 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.6506 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0357 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 57.7681 -DE/DX = 0.0 ! ! D20 D(1,2,9,21) -121.3665 -DE/DX = 0.0 ! ! D21 D(12,2,9,10) -179.5028 -DE/DX = 0.0 ! ! D22 D(12,2,9,21) 1.3627 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) -58.9591 -DE/DX = 0.0 ! ! D24 D(15,2,9,21) 121.9064 -DE/DX = 0.0 ! ! D25 D(1,2,15,13) -60.3317 -DE/DX = 0.0 ! ! D26 D(1,2,15,16) 176.6445 -DE/DX = 0.0 ! ! D27 D(1,2,15,18) 56.7862 -DE/DX = 0.0 ! ! D28 D(9,2,15,13) 55.8746 -DE/DX = 0.0 ! ! D29 D(9,2,15,16) -67.1493 -DE/DX = 0.0 ! ! D30 D(9,2,15,18) 172.9924 -DE/DX = 0.0 ! ! D31 D(12,2,15,13) 178.2123 -DE/DX = 0.0 ! ! D32 D(12,2,15,16) 55.1884 -DE/DX = 0.0 ! ! D33 D(12,2,15,18) -64.6699 -DE/DX = 0.0 ! ! D34 D(10,3,4,1) 54.7942 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) -66.7063 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) 176.8891 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 178.733 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) 57.2326 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -59.172 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -60.3082 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 178.1913 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) 61.7868 -DE/DX = 0.0 ! ! D43 D(4,3,10,9) -57.7681 -DE/DX = 0.0 ! ! D44 D(4,3,10,20) 121.3665 -DE/DX = 0.0 ! ! D45 D(11,3,10,9) 179.5028 -DE/DX = 0.0 ! ! D46 D(11,3,10,20) -1.3627 -DE/DX = 0.0 ! ! D47 D(13,3,10,9) 58.9591 -DE/DX = 0.0 ! ! D48 D(13,3,10,20) -121.9064 -DE/DX = 0.0 ! ! D49 D(4,3,13,14) -176.6444 -DE/DX = 0.0 ! ! D50 D(4,3,13,15) 60.3317 -DE/DX = 0.0 ! ! D51 D(4,3,13,17) -56.7861 -DE/DX = 0.0 ! ! D52 D(10,3,13,14) 67.1494 -DE/DX = 0.0 ! ! D53 D(10,3,13,15) -55.8745 -DE/DX = 0.0 ! ! D54 D(10,3,13,17) -172.9923 -DE/DX = 0.0 ! ! D55 D(11,3,13,14) -55.1884 -DE/DX = 0.0 ! ! D56 D(11,3,13,15) -178.2123 -DE/DX = 0.0 ! ! D57 D(11,3,13,17) 64.6699 -DE/DX = 0.0 ! ! D58 D(2,9,10,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,10,20) -179.1129 -DE/DX = 0.0 ! ! D60 D(21,9,10,3) 179.1129 -DE/DX = 0.0 ! ! D61 D(21,9,10,20) 0.0 -DE/DX = 0.0 ! ! D62 D(3,13,15,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,13,15,16) 121.5614 -DE/DX = 0.0 ! ! D64 D(3,13,15,18) -122.6309 -DE/DX = 0.0 ! ! D65 D(14,13,15,2) -121.5615 -DE/DX = 0.0 ! ! D66 D(14,13,15,16) 0.0 -DE/DX = 0.0 ! ! D67 D(14,13,15,18) 115.8077 -DE/DX = 0.0 ! ! D68 D(17,13,15,2) 122.6308 -DE/DX = 0.0 ! ! D69 D(17,13,15,16) -115.8077 -DE/DX = 0.0 ! ! D70 D(17,13,15,18) 0.0 -DE/DX = 0.0 ! ! D71 D(3,13,17,19) 108.3169 -DE/DX = 0.0 ! ! D72 D(14,13,17,19) -130.5137 -DE/DX = 0.0 ! ! D73 D(15,13,17,19) -11.4389 -DE/DX = 0.0 ! ! D74 D(2,15,18,19) -108.3168 -DE/DX = 0.0 ! ! D75 D(13,15,18,19) 11.439 -DE/DX = 0.0 ! ! D76 D(16,15,18,19) 130.5138 -DE/DX = 0.0 ! ! D77 D(13,17,19,18) 19.1047 -DE/DX = 0.0 ! ! D78 D(13,17,19,22) 137.694 -DE/DX = 0.0 ! ! D79 D(13,17,19,23) -102.0618 -DE/DX = 0.0 ! ! D80 D(15,18,19,17) -19.1047 -DE/DX = 0.0 ! ! D81 D(15,18,19,22) -137.6941 -DE/DX = 0.0 ! ! D82 D(15,18,19,23) 102.0617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694297 0.777299 1.435931 2 6 0 0.791914 1.295714 -0.025859 3 6 0 0.791916 -1.295713 -0.025870 4 6 0 0.694298 -0.777311 1.435924 5 1 0 1.540455 1.168385 2.009561 6 1 0 -0.215334 1.176832 1.896020 7 1 0 1.540457 -1.168401 2.009551 8 1 0 -0.215332 -1.176849 1.896010 9 6 0 2.013865 0.669765 -0.665590 10 6 0 2.013866 -0.669757 -0.665596 11 1 0 0.816095 -2.389285 -0.048417 12 1 0 0.816092 2.389286 -0.048396 13 6 0 -0.432898 -0.777310 -0.824089 14 1 0 -0.405766 -1.185532 -1.839108 15 6 0 -0.432899 0.777317 -0.824083 16 1 0 -0.405767 1.185547 -1.839098 17 8 0 -1.690845 -1.144930 -0.256726 18 8 0 -1.690847 1.144930 -0.256717 19 6 0 -2.296222 -0.000002 0.306661 20 1 0 2.819597 -1.275747 -1.071656 21 1 0 2.819596 1.275760 -1.071645 22 1 0 -3.364458 -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 1.554063 0.000000 3 C 2.538458 2.591427 0.000000 4 C 1.554610 2.538458 1.554063 0.000000 5 H 1.094524 2.172432 3.282540 2.197902 0.000000 6 H 1.094869 2.173086 3.289634 2.204040 1.759477 7 H 2.197902 3.282540 2.172432 1.094524 2.336786 8 H 2.204040 3.289634 2.173086 1.094869 2.931861 9 C 2.483790 1.514672 2.401147 2.872568 2.762095 10 C 2.872568 2.401147 1.514672 2.483790 3.280144 11 H 3.499340 3.685147 1.094072 2.194667 4.173366 12 H 2.194667 1.094072 3.685147 3.499340 2.500098 13 C 2.965649 2.536684 1.551149 2.525516 3.963512 14 H 3.973503 3.298316 2.175870 3.478882 4.913344 15 C 2.525516 1.551149 2.536684 2.965649 3.475140 16 H 3.478882 2.175870 3.298316 3.973502 4.312800 17 O 3.499851 3.489145 2.498026 2.947731 4.574799 18 O 2.947732 2.498026 3.489146 3.499852 3.946882 19 C 3.289780 3.365418 3.365418 3.289781 4.357188 20 H 3.875550 3.437673 2.281569 3.324649 4.135684 21 H 3.324649 2.281569 3.437673 3.875550 3.337897 22 H 4.356452 4.354446 4.354446 4.356452 5.406952 23 H 2.974662 3.540297 3.540298 2.974662 3.943512 6 7 8 9 10 6 H 0.000000 7 H 2.931861 0.000000 8 H 2.353681 1.759477 0.000000 9 C 3.433409 3.280144 3.865372 0.000000 10 C 3.865372 2.762095 3.433408 1.339522 0.000000 11 H 4.190689 2.500098 2.512895 3.342655 2.184569 12 H 2.512895 4.173366 4.190689 2.184569 3.342655 13 C 3.356338 3.475140 2.757881 2.847069 2.454250 14 H 4.423597 4.312800 3.739980 3.267091 2.738206 15 C 2.757881 3.963512 3.356338 2.454250 2.847069 16 H 3.739980 4.913344 4.423597 2.738206 3.267091 17 O 3.493140 3.946881 2.610064 4.145500 3.757373 18 O 2.610065 4.574800 3.493141 3.757373 4.145500 19 C 2.870732 4.357189 2.870732 4.468861 4.468861 20 H 4.902352 3.337897 4.245895 2.144554 1.086881 21 H 4.245895 4.135684 4.902352 1.086881 2.144554 22 H 3.831879 5.406952 3.831879 5.467845 5.467845 23 H 2.339984 3.943513 2.339985 4.721144 4.721144 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.181769 3.491276 0.000000 14 H 2.479625 4.180779 1.094369 0.000000 15 C 3.491276 2.181769 1.554627 2.209929 0.000000 16 H 4.180778 2.479625 2.209929 2.371078 1.094369 17 O 2.806521 4.338066 1.428102 2.038874 2.366295 18 O 4.338067 2.806521 2.366295 3.096198 1.428102 19 C 3.939704 3.939704 2.314040 3.095743 2.314040 20 H 2.510181 4.300414 3.299766 3.316638 3.854231 21 H 4.300414 2.510181 3.854231 4.129154 3.299765 22 H 4.816310 4.816310 3.158301 3.708801 3.158301 23 H 4.095435 4.095434 2.933438 3.879804 2.933438 16 17 18 19 20 16 H 0.000000 17 O 3.096199 0.000000 18 O 2.038874 2.289860 0.000000 19 C 3.095744 1.412354 1.412354 0.000000 20 H 4.129153 4.585337 5.183426 5.449669 0.000000 21 H 3.316637 5.183426 4.585337 5.449669 2.551506 22 H 3.708801 2.051918 2.051918 1.096983 6.414383 23 H 3.879804 2.073997 2.073997 1.102747 5.719725 21 22 23 21 H 0.000000 22 H 6.414383 0.000000 23 H 5.719725 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 0.701536 0.777304 1.433523 2 6 0 0.797442 1.295713 -0.028382 3 6 0 0.797442 -1.295713 -0.028384 4 6 0 0.701537 -0.777306 1.433522 5 1 0 1.548366 1.168392 2.006160 6 1 0 -0.207555 1.176839 1.894676 7 1 0 1.548366 -1.168394 2.006159 8 1 0 -0.207555 -1.176842 1.894675 9 6 0 2.018643 0.669762 -0.669541 10 6 0 2.018643 -0.669761 -0.669542 11 1 0 0.821594 -2.389286 -0.050954 12 1 0 0.821594 2.389286 -0.050952 13 6 0 -0.428305 -0.777313 -0.825170 14 1 0 -0.402362 -1.185538 -1.840218 15 6 0 -0.428305 0.777314 -0.825169 16 1 0 -0.402361 1.185540 -1.840217 17 8 0 -1.685587 -1.144930 -0.256333 18 8 0 -1.685588 1.144930 -0.256333 19 6 0 -2.290304 0.000000 0.307758 20 1 0 2.823898 -1.275752 -1.076543 21 1 0 2.823897 1.275754 -1.076542 22 1 0 -3.358831 0.000000 0.059518 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 5.086298 0.345633 -0.039856 0.357692 0.368588 0.362107 2 C 0.345633 5.070548 0.009581 -0.039856 -0.030500 -0.033509 3 C -0.039856 0.009581 5.070548 0.345633 0.001613 0.001503 4 C 0.357692 -0.039856 0.345633 5.086298 -0.030335 -0.032808 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591211 -0.035696 6 H 0.362107 -0.033509 0.001503 -0.032808 -0.035696 0.587262 7 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 0.004162 8 H -0.032808 0.001503 -0.033509 0.362107 0.004162 -0.009996 9 C -0.025714 0.345816 -0.051474 -0.033367 -0.004798 0.005132 10 C -0.033367 -0.051474 0.345816 -0.025714 0.002125 0.000880 11 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.000134 12 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.001201 13 C -0.024581 -0.048201 0.347115 -0.025786 0.000201 0.002526 14 H 0.000110 0.003266 -0.063393 0.006121 0.000008 -0.000040 15 C -0.025786 0.347115 -0.048201 -0.024581 0.004510 -0.009894 16 H 0.006121 -0.063393 0.003266 0.000110 -0.000159 0.000255 17 O 0.000883 -0.001098 -0.045176 -0.001634 -0.000019 -0.000389 18 O -0.001634 -0.045176 -0.001098 0.000883 0.000158 0.009462 19 C 0.000601 0.001076 0.001076 0.000601 0.000015 -0.000480 20 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 0.000019 21 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 -0.000181 22 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 23 H -0.001133 0.002675 0.002675 -0.001133 0.000022 0.000190 7 8 9 10 11 12 1 C -0.030335 -0.032808 -0.025714 -0.033367 0.005162 -0.040577 2 C 0.001613 0.001503 0.345816 -0.051474 -0.000011 0.370090 3 C -0.030500 -0.033509 -0.051474 0.345816 0.370090 -0.000011 4 C 0.368588 0.362107 -0.033367 -0.025714 -0.040577 0.005162 5 H -0.010652 0.004162 -0.004798 0.002125 -0.000145 -0.002393 6 H 0.004162 -0.009996 0.005132 0.000880 -0.000134 -0.001201 7 H 0.591211 -0.035696 0.002125 -0.004798 -0.002393 -0.000145 8 H -0.035696 0.587262 0.000880 0.005132 -0.001201 -0.000134 9 C 0.002125 0.000880 4.978397 0.654522 0.006776 -0.035311 10 C -0.004798 0.005132 0.654522 4.978397 -0.035311 0.006776 11 H -0.002393 -0.001201 0.006776 -0.035311 0.610101 0.000000 12 H -0.000145 -0.000134 -0.035311 0.006776 0.000000 0.610101 13 C 0.004510 -0.009894 -0.017402 -0.033692 -0.036973 0.005517 14 H -0.000159 0.000255 0.001584 0.002431 -0.004994 -0.000168 15 C 0.000201 0.002526 -0.033692 -0.017402 0.005517 -0.036973 16 H 0.000008 -0.000040 0.002431 0.001584 -0.000168 -0.004994 17 O 0.000158 0.009462 0.000846 0.002474 0.000839 -0.000074 18 O -0.000019 -0.000389 0.002474 0.000846 -0.000074 0.000839 19 C 0.000015 -0.000480 -0.000127 -0.000127 -0.000360 -0.000360 20 H 0.000493 -0.000181 -0.047069 0.366283 -0.005881 -0.000131 21 H -0.000003 0.000019 0.366283 -0.047069 -0.000131 -0.005881 22 H -0.000002 0.000119 0.000015 0.000015 -0.000002 -0.000002 23 H 0.000022 0.000190 -0.000110 -0.000110 0.000073 0.000073 13 14 15 16 17 18 1 C -0.024581 0.000110 -0.025786 0.006121 0.000883 -0.001634 2 C -0.048201 0.003266 0.347115 -0.063393 -0.001098 -0.045176 3 C 0.347115 -0.063393 -0.048201 0.003266 -0.045176 -0.001098 4 C -0.025786 0.006121 -0.024581 0.000110 -0.001634 0.000883 5 H 0.000201 0.000008 0.004510 -0.000159 -0.000019 0.000158 6 H 0.002526 -0.000040 -0.009894 0.000255 -0.000389 0.009462 7 H 0.004510 -0.000159 0.000201 0.000008 0.000158 -0.000019 8 H -0.009894 0.000255 0.002526 -0.000040 0.009462 -0.000389 9 C -0.017402 0.001584 -0.033692 0.002431 0.000846 0.002474 10 C -0.033692 0.002431 -0.017402 0.001584 0.002474 0.000846 11 H -0.036973 -0.004994 0.005517 -0.000168 0.000839 -0.000074 12 H 0.005517 -0.000168 -0.036973 -0.004994 -0.000074 0.000839 13 C 4.895962 0.375349 0.330847 -0.036497 0.227049 -0.032038 14 H 0.375349 0.615009 -0.036497 -0.006017 -0.042461 0.002697 15 C 0.330847 -0.036497 4.895962 0.375349 -0.032038 0.227049 16 H -0.036497 -0.006017 0.375349 0.615009 0.002697 -0.042461 17 O 0.227049 -0.042461 -0.032038 0.002697 8.257475 -0.048508 18 O -0.032038 0.002697 0.227049 -0.042461 -0.048508 8.257475 19 C -0.057771 0.005694 -0.057771 0.005694 0.264208 0.264208 20 H 0.002220 0.000333 0.000008 0.000010 -0.000051 0.000003 21 H 0.000008 0.000010 0.002220 0.000333 0.000003 -0.000051 22 H 0.002830 0.000248 0.002830 0.000248 -0.033600 -0.033600 23 H 0.002012 -0.000608 0.002012 -0.000608 -0.053405 -0.053405 19 20 21 22 23 1 C 0.000601 -0.000176 0.003483 0.000148 -0.001133 2 C 0.001076 0.005506 -0.041981 -0.000426 0.002675 3 C 0.001076 -0.041981 0.005506 -0.000426 0.002675 4 C 0.000601 0.003483 -0.000176 0.000148 -0.001133 5 H 0.000015 -0.000003 0.000493 -0.000002 0.000022 6 H -0.000480 0.000019 -0.000181 0.000119 0.000190 7 H 0.000015 0.000493 -0.000003 -0.000002 0.000022 8 H -0.000480 -0.000181 0.000019 0.000119 0.000190 9 C -0.000127 -0.047069 0.366283 0.000015 -0.000110 10 C -0.000127 0.366283 -0.047069 0.000015 -0.000110 11 H -0.000360 -0.005881 -0.000131 -0.000002 0.000073 12 H -0.000360 -0.000131 -0.005881 -0.000002 0.000073 13 C -0.057771 0.002220 0.000008 0.002830 0.002012 14 H 0.005694 0.000333 0.000010 0.000248 -0.000608 15 C -0.057771 0.000008 0.002220 0.002830 0.002012 16 H 0.005694 0.000010 0.000333 0.000248 -0.000608 17 O 0.264208 -0.000051 0.000003 -0.033600 -0.053405 18 O 0.264208 0.000003 -0.000051 -0.033600 -0.053405 19 C 4.641960 0.000001 0.000001 0.373222 0.352789 20 H 0.000001 0.592960 -0.006582 0.000000 0.000000 21 H 0.000001 -0.006582 0.592960 0.000000 0.000000 22 H 0.373222 0.000000 0.000000 0.617887 -0.073481 23 H 0.352789 0.000000 0.000000 -0.073481 0.701780 Mulliken charges: 1 1 C -0.280859 2 C -0.148797 3 C -0.148797 4 C -0.280859 5 H 0.141596 6 H 0.150711 7 H 0.141596 8 H 0.150711 9 C -0.118215 10 C -0.118215 11 H 0.129801 12 H 0.129801 13 C 0.126688 14 H 0.141226 15 C 0.126689 16 H 0.141226 17 O -0.507640 18 O -0.507640 19 C 0.206314 20 H 0.130735 21 H 0.130735 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 0.011448 2 C -0.018996 3 C -0.018996 4 C 0.011448 9 C 0.012520 10 C 0.012520 13 C 0.267914 15 C 0.267914 17 O -0.507640 18 O -0.507640 19 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= 6.768648970551D+02 E-N=-2.518922010391D+03 KE= 4.960157348133D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C9H12O2|AOZ15|23-J an-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.694297317,0.7772993099,1.435930 8144|C,0.7919143654,1.2957138219,-0.0258591986|C,0.791916084,-1.295712 6892,-0.0258703836|C,0.6942983902,-0.7773108908,1.4359241266|H,1.54045 52669,1.1683852618,2.0095607007|H,-0.2153337766,1.1768321414,1.8960204 754|H,1.5404569263,-1.1684006022,2.0095505745|H,-0.2153321549,-1.17684 89271,1.8960103233|C,2.0138652576,0.6697652395,-0.6655901313|C,2.01386 6124,-0.6697569688,-0.6655959409|H,0.8160951053,-2.3892850838,-0.04841 67249|H,0.8160919056,2.3892864457,-0.0483961761|C,-0.4328979131,-0.777 310387,-0.8240893885|H,-0.4057659132,-1.1855316581,-1.8391077689|C,-0. 4328988052,0.7773167658,-0.8240829146|H,-0.4057667223,1.1855465641,-1. 8390978553|O,-1.6908450261,-1.1449298387,-0.2567261807|O,-1.6908466912 ,1.1449299818,-0.2567174799|C,-2.2962221873,-0.0000024738,0.3066608782 |H,2.8195972679,-1.2757467318,-1.0716563455|H,2.819595592,1.2757595831 ,-1.0716453046|H,-3.364457503,-0.0000022028,0.0571693299|H,-2.17682090 93,-0.0000066609,1.4029245704||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.58488|RMSD=8.131e-009|RMSF=5.773e-005|Dipole=0.5490512,0.0000003,0 .0427362|Quadrupole=0.3170122,-1.3378489,1.0208366,0.000008,-1.6735432 ,-0.0000093|PG=C01 [X(C9H12O2)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 19 minutes 20.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:03:14 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_exo\aoz15_exo_product_from_IRC_B3LYP_level.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.694297317,0.7772993099,1.4359308144 C,0,0.7919143654,1.2957138219,-0.0258591986 C,0,0.791916084,-1.2957126892,-0.0258703836 C,0,0.6942983902,-0.7773108908,1.4359241266 H,0,1.5404552669,1.1683852618,2.0095607007 H,0,-0.2153337766,1.1768321414,1.8960204754 H,0,1.5404569263,-1.1684006022,2.0095505745 H,0,-0.2153321549,-1.1768489271,1.8960103233 C,0,2.0138652576,0.6697652395,-0.6655901313 C,0,2.013866124,-0.6697569688,-0.6655959409 H,0,0.8160951053,-2.3892850838,-0.0484167249 H,0,0.8160919056,2.3892864457,-0.0483961761 C,0,-0.4328979131,-0.777310387,-0.8240893885 H,0,-0.4057659132,-1.1855316581,-1.8391077689 C,0,-0.4328988052,0.7773167658,-0.8240829146 H,0,-0.4057667223,1.1855465641,-1.8390978553 O,0,-1.6908450261,-1.1449298387,-0.2567261807 O,0,-1.6908466912,1.1449299818,-0.2567174799 C,0,-2.2962221873,-0.0000024738,0.3066608782 H,0,2.8195972679,-1.2757467318,-1.0716563455 H,0,2.819595592,1.2757595831,-1.0716453046 H,0,-3.364457503,-0.0000022028,0.0571693299 H,0,-2.1768209093,-0.0000066609,1.4029245704 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5511 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5147 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3395 calculate D2E/DX2 analytically ! ! R15 R(9,21) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(10,20) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4864 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9788 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.0097 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9353 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.4024 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.9576 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.065 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 110.7443 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.8422 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 112.7394 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 106.3534 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 109.9316 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 108.065 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 110.7443 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 108.8422 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 112.7394 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 106.3534 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 109.9316 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.9353 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 111.4024 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.9788 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.0097 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.9576 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 114.4097 calculate D2E/DX2 analytically ! ! A26 A(2,9,21) 121.6975 calculate D2E/DX2 analytically ! ! A27 A(10,9,21) 123.8866 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 114.4097 calculate D2E/DX2 analytically ! ! A29 A(3,10,20) 121.6975 calculate D2E/DX2 analytically ! ! A30 A(9,10,20) 123.8866 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4537 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.5241 calculate D2E/DX2 analytically ! ! A33 A(3,13,17) 113.8951 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 111.9022 calculate D2E/DX2 analytically ! ! A35 A(14,13,17) 107.1153 calculate D2E/DX2 analytically ! ! A36 A(15,13,17) 104.9168 calculate D2E/DX2 analytically ! ! A37 A(2,15,13) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 109.4536 calculate D2E/DX2 analytically ! ! A39 A(2,15,18) 113.8951 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 111.9022 calculate D2E/DX2 analytically ! ! A41 A(13,15,18) 104.9168 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 107.1152 calculate D2E/DX2 analytically ! ! A43 A(13,17,19) 109.1086 calculate D2E/DX2 analytically ! ! A44 A(15,18,19) 109.1086 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 108.3196 calculate D2E/DX2 analytically ! ! A46 A(17,19,22) 109.067 calculate D2E/DX2 analytically ! ! A47 A(17,19,23) 110.4959 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 109.067 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 110.4959 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 109.362 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.7942 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.733 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 60.3082 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.7063 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -57.2326 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -178.1913 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.8891 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 59.172 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -61.7868 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.3137 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.6506 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.3137 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.0357 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.6506 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.0357 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 57.7681 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,21) -121.3665 calculate D2E/DX2 analytically ! ! D21 D(12,2,9,10) -179.5028 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,21) 1.3627 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) -58.9591 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,21) 121.9064 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,13) -60.3317 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,16) 176.6445 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,18) 56.7862 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,13) 55.8746 calculate D2E/DX2 analytically ! ! D29 D(9,2,15,16) -67.1493 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,18) 172.9924 calculate D2E/DX2 analytically ! ! D31 D(12,2,15,13) 178.2123 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,16) 55.1884 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,18) -64.6699 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) 54.7942 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) -66.7063 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) 176.8891 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 178.733 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 57.2326 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -59.172 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -60.3082 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 178.1913 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) 61.7868 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,9) -57.7681 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,20) 121.3665 calculate D2E/DX2 analytically ! ! D45 D(11,3,10,9) 179.5028 calculate D2E/DX2 analytically ! ! D46 D(11,3,10,20) -1.3627 calculate D2E/DX2 analytically ! ! D47 D(13,3,10,9) 58.9591 calculate D2E/DX2 analytically ! ! D48 D(13,3,10,20) -121.9064 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,14) -176.6444 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,15) 60.3317 calculate D2E/DX2 analytically ! ! D51 D(4,3,13,17) -56.7861 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,14) 67.1494 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,15) -55.8745 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,17) -172.9923 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,14) -55.1884 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,15) -178.2123 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,17) 64.6699 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,3) 0.0 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,20) -179.1129 calculate D2E/DX2 analytically ! ! D60 D(21,9,10,3) 179.1129 calculate D2E/DX2 analytically ! ! D61 D(21,9,10,20) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,13,15,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,13,15,16) 121.5614 calculate D2E/DX2 analytically ! ! D64 D(3,13,15,18) -122.6309 calculate D2E/DX2 analytically ! ! D65 D(14,13,15,2) -121.5615 calculate D2E/DX2 analytically ! ! D66 D(14,13,15,16) 0.0 calculate D2E/DX2 analytically ! ! D67 D(14,13,15,18) 115.8077 calculate D2E/DX2 analytically ! ! D68 D(17,13,15,2) 122.6308 calculate D2E/DX2 analytically ! ! D69 D(17,13,15,16) -115.8077 calculate D2E/DX2 analytically ! ! D70 D(17,13,15,18) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,13,17,19) 108.3169 calculate D2E/DX2 analytically ! ! D72 D(14,13,17,19) -130.5137 calculate D2E/DX2 analytically ! ! D73 D(15,13,17,19) -11.4389 calculate D2E/DX2 analytically ! ! D74 D(2,15,18,19) -108.3168 calculate D2E/DX2 analytically ! ! D75 D(13,15,18,19) 11.439 calculate D2E/DX2 analytically ! ! D76 D(16,15,18,19) 130.5138 calculate D2E/DX2 analytically ! ! D77 D(13,17,19,18) 19.1047 calculate D2E/DX2 analytically ! ! D78 D(13,17,19,22) 137.694 calculate D2E/DX2 analytically ! ! D79 D(13,17,19,23) -102.0618 calculate D2E/DX2 analytically ! ! D80 D(15,18,19,17) -19.1047 calculate D2E/DX2 analytically ! ! D81 D(15,18,19,22) -137.6941 calculate D2E/DX2 analytically ! ! D82 D(15,18,19,23) 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 0.694297 0.777299 1.435931 2 6 0 0.791914 1.295714 -0.025859 3 6 0 0.791916 -1.295713 -0.025870 4 6 0 0.694298 -0.777311 1.435924 5 1 0 1.540455 1.168385 2.009561 6 1 0 -0.215334 1.176832 1.896020 7 1 0 1.540457 -1.168401 2.009551 8 1 0 -0.215332 -1.176849 1.896010 9 6 0 2.013865 0.669765 -0.665590 10 6 0 2.013866 -0.669757 -0.665596 11 1 0 0.816095 -2.389285 -0.048417 12 1 0 0.816092 2.389286 -0.048396 13 6 0 -0.432898 -0.777310 -0.824089 14 1 0 -0.405766 -1.185532 -1.839108 15 6 0 -0.432899 0.777317 -0.824083 16 1 0 -0.405767 1.185547 -1.839098 17 8 0 -1.690845 -1.144930 -0.256726 18 8 0 -1.690847 1.144930 -0.256717 19 6 0 -2.296222 -0.000002 0.306661 20 1 0 2.819597 -1.275747 -1.071656 21 1 0 2.819596 1.275760 -1.071645 22 1 0 -3.364458 -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 1.554063 0.000000 3 C 2.538458 2.591427 0.000000 4 C 1.554610 2.538458 1.554063 0.000000 5 H 1.094524 2.172432 3.282540 2.197902 0.000000 6 H 1.094869 2.173086 3.289634 2.204040 1.759477 7 H 2.197902 3.282540 2.172432 1.094524 2.336786 8 H 2.204040 3.289634 2.173086 1.094869 2.931861 9 C 2.483790 1.514672 2.401147 2.872568 2.762095 10 C 2.872568 2.401147 1.514672 2.483790 3.280144 11 H 3.499340 3.685147 1.094072 2.194667 4.173366 12 H 2.194667 1.094072 3.685147 3.499340 2.500098 13 C 2.965649 2.536684 1.551149 2.525516 3.963512 14 H 3.973503 3.298316 2.175870 3.478882 4.913344 15 C 2.525516 1.551149 2.536684 2.965649 3.475140 16 H 3.478882 2.175870 3.298316 3.973502 4.312800 17 O 3.499851 3.489145 2.498026 2.947731 4.574799 18 O 2.947732 2.498026 3.489146 3.499852 3.946882 19 C 3.289780 3.365418 3.365418 3.289781 4.357188 20 H 3.875550 3.437673 2.281569 3.324649 4.135684 21 H 3.324649 2.281569 3.437673 3.875550 3.337897 22 H 4.356452 4.354446 4.354446 4.356452 5.406952 23 H 2.974662 3.540297 3.540298 2.974662 3.943512 6 7 8 9 10 6 H 0.000000 7 H 2.931861 0.000000 8 H 2.353681 1.759477 0.000000 9 C 3.433409 3.280144 3.865372 0.000000 10 C 3.865372 2.762095 3.433408 1.339522 0.000000 11 H 4.190689 2.500098 2.512895 3.342655 2.184569 12 H 2.512895 4.173366 4.190689 2.184569 3.342655 13 C 3.356338 3.475140 2.757881 2.847069 2.454250 14 H 4.423597 4.312800 3.739980 3.267091 2.738206 15 C 2.757881 3.963512 3.356338 2.454250 2.847069 16 H 3.739980 4.913344 4.423597 2.738206 3.267091 17 O 3.493140 3.946881 2.610064 4.145500 3.757373 18 O 2.610065 4.574800 3.493141 3.757373 4.145500 19 C 2.870732 4.357189 2.870732 4.468861 4.468861 20 H 4.902352 3.337897 4.245895 2.144554 1.086881 21 H 4.245895 4.135684 4.902352 1.086881 2.144554 22 H 3.831879 5.406952 3.831879 5.467845 5.467845 23 H 2.339984 3.943513 2.339985 4.721144 4.721144 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.181769 3.491276 0.000000 14 H 2.479625 4.180779 1.094369 0.000000 15 C 3.491276 2.181769 1.554627 2.209929 0.000000 16 H 4.180778 2.479625 2.209929 2.371078 1.094369 17 O 2.806521 4.338066 1.428102 2.038874 2.366295 18 O 4.338067 2.806521 2.366295 3.096198 1.428102 19 C 3.939704 3.939704 2.314040 3.095743 2.314040 20 H 2.510181 4.300414 3.299766 3.316638 3.854231 21 H 4.300414 2.510181 3.854231 4.129154 3.299765 22 H 4.816310 4.816310 3.158301 3.708801 3.158301 23 H 4.095435 4.095434 2.933438 3.879804 2.933438 16 17 18 19 20 16 H 0.000000 17 O 3.096199 0.000000 18 O 2.038874 2.289860 0.000000 19 C 3.095744 1.412354 1.412354 0.000000 20 H 4.129153 4.585337 5.183426 5.449669 0.000000 21 H 3.316637 5.183426 4.585337 5.449669 2.551506 22 H 3.708801 2.051918 2.051918 1.096983 6.414383 23 H 3.879804 2.073997 2.073997 1.102747 5.719725 21 22 23 21 H 0.000000 22 H 6.414383 0.000000 23 H 5.719725 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 0.701536 0.777304 1.433523 2 6 0 0.797442 1.295713 -0.028382 3 6 0 0.797442 -1.295713 -0.028384 4 6 0 0.701537 -0.777306 1.433522 5 1 0 1.548366 1.168392 2.006160 6 1 0 -0.207555 1.176839 1.894676 7 1 0 1.548366 -1.168394 2.006159 8 1 0 -0.207555 -1.176842 1.894675 9 6 0 2.018643 0.669762 -0.669541 10 6 0 2.018643 -0.669761 -0.669542 11 1 0 0.821594 -2.389286 -0.050954 12 1 0 0.821594 2.389286 -0.050952 13 6 0 -0.428305 -0.777313 -0.825170 14 1 0 -0.402362 -1.185538 -1.840218 15 6 0 -0.428305 0.777314 -0.825169 16 1 0 -0.402361 1.185540 -1.840217 17 8 0 -1.685587 -1.144930 -0.256333 18 8 0 -1.685588 1.144930 -0.256333 19 6 0 -2.290304 0.000000 0.307758 20 1 0 2.823898 -1.275752 -1.076543 21 1 0 2.823897 1.275754 -1.076542 22 1 0 -3.358831 0.000000 0.059518 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 676.8648970551 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_exo\aoz15_exo_product_from_IRC_B3LYP_level.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) = -500.584879982 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. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-13 5.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 401 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 5.086298 0.345633 -0.039856 0.357692 0.368588 0.362107 2 C 0.345633 5.070549 0.009581 -0.039856 -0.030500 -0.033509 3 C -0.039856 0.009581 5.070549 0.345633 0.001613 0.001503 4 C 0.357692 -0.039856 0.345633 5.086298 -0.030335 -0.032808 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591211 -0.035696 6 H 0.362107 -0.033509 0.001503 -0.032808 -0.035696 0.587262 7 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 0.004162 8 H -0.032808 0.001503 -0.033509 0.362107 0.004162 -0.009996 9 C -0.025714 0.345816 -0.051474 -0.033367 -0.004798 0.005132 10 C -0.033367 -0.051474 0.345816 -0.025714 0.002125 0.000880 11 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.000134 12 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.001201 13 C -0.024581 -0.048201 0.347115 -0.025786 0.000201 0.002526 14 H 0.000110 0.003266 -0.063393 0.006121 0.000008 -0.000040 15 C -0.025786 0.347115 -0.048201 -0.024581 0.004510 -0.009894 16 H 0.006121 -0.063394 0.003266 0.000110 -0.000159 0.000255 17 O 0.000883 -0.001098 -0.045176 -0.001634 -0.000019 -0.000389 18 O -0.001634 -0.045176 -0.001098 0.000883 0.000158 0.009462 19 C 0.000601 0.001076 0.001076 0.000601 0.000015 -0.000480 20 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 0.000019 21 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 -0.000181 22 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 23 H -0.001133 0.002675 0.002675 -0.001133 0.000022 0.000190 7 8 9 10 11 12 1 C -0.030335 -0.032808 -0.025714 -0.033367 0.005162 -0.040577 2 C 0.001613 0.001503 0.345816 -0.051474 -0.000011 0.370090 3 C -0.030500 -0.033509 -0.051474 0.345816 0.370090 -0.000011 4 C 0.368588 0.362107 -0.033367 -0.025714 -0.040577 0.005162 5 H -0.010652 0.004162 -0.004798 0.002125 -0.000145 -0.002393 6 H 0.004162 -0.009996 0.005132 0.000880 -0.000134 -0.001201 7 H 0.591211 -0.035696 0.002125 -0.004798 -0.002393 -0.000145 8 H -0.035696 0.587262 0.000880 0.005132 -0.001201 -0.000134 9 C 0.002125 0.000880 4.978397 0.654522 0.006776 -0.035311 10 C -0.004798 0.005132 0.654522 4.978397 -0.035311 0.006776 11 H -0.002393 -0.001201 0.006776 -0.035311 0.610101 0.000000 12 H -0.000145 -0.000134 -0.035311 0.006776 0.000000 0.610101 13 C 0.004510 -0.009894 -0.017402 -0.033692 -0.036973 0.005517 14 H -0.000159 0.000255 0.001584 0.002431 -0.004994 -0.000168 15 C 0.000201 0.002526 -0.033692 -0.017402 0.005517 -0.036973 16 H 0.000008 -0.000040 0.002431 0.001584 -0.000168 -0.004994 17 O 0.000158 0.009462 0.000846 0.002474 0.000839 -0.000074 18 O -0.000019 -0.000389 0.002474 0.000846 -0.000074 0.000839 19 C 0.000015 -0.000480 -0.000127 -0.000127 -0.000360 -0.000360 20 H 0.000493 -0.000181 -0.047069 0.366283 -0.005881 -0.000131 21 H -0.000003 0.000019 0.366283 -0.047069 -0.000131 -0.005881 22 H -0.000002 0.000119 0.000015 0.000015 -0.000002 -0.000002 23 H 0.000022 0.000190 -0.000110 -0.000110 0.000073 0.000073 13 14 15 16 17 18 1 C -0.024581 0.000110 -0.025786 0.006121 0.000883 -0.001634 2 C -0.048201 0.003266 0.347115 -0.063394 -0.001098 -0.045176 3 C 0.347115 -0.063393 -0.048201 0.003266 -0.045176 -0.001098 4 C -0.025786 0.006121 -0.024581 0.000110 -0.001634 0.000883 5 H 0.000201 0.000008 0.004510 -0.000159 -0.000019 0.000158 6 H 0.002526 -0.000040 -0.009894 0.000255 -0.000389 0.009462 7 H 0.004510 -0.000159 0.000201 0.000008 0.000158 -0.000019 8 H -0.009894 0.000255 0.002526 -0.000040 0.009462 -0.000389 9 C -0.017402 0.001584 -0.033692 0.002431 0.000846 0.002474 10 C -0.033692 0.002431 -0.017402 0.001584 0.002474 0.000846 11 H -0.036973 -0.004994 0.005517 -0.000168 0.000839 -0.000074 12 H 0.005517 -0.000168 -0.036973 -0.004994 -0.000074 0.000839 13 C 4.895962 0.375349 0.330847 -0.036497 0.227049 -0.032038 14 H 0.375349 0.615009 -0.036497 -0.006017 -0.042461 0.002697 15 C 0.330847 -0.036497 4.895962 0.375349 -0.032038 0.227049 16 H -0.036497 -0.006017 0.375349 0.615009 0.002697 -0.042461 17 O 0.227049 -0.042461 -0.032038 0.002697 8.257475 -0.048508 18 O -0.032038 0.002697 0.227049 -0.042461 -0.048508 8.257475 19 C -0.057771 0.005694 -0.057771 0.005694 0.264208 0.264208 20 H 0.002220 0.000333 0.000008 0.000010 -0.000051 0.000003 21 H 0.000008 0.000010 0.002220 0.000333 0.000003 -0.000051 22 H 0.002830 0.000248 0.002830 0.000248 -0.033600 -0.033600 23 H 0.002012 -0.000608 0.002012 -0.000608 -0.053405 -0.053405 19 20 21 22 23 1 C 0.000601 -0.000176 0.003483 0.000148 -0.001133 2 C 0.001076 0.005506 -0.041981 -0.000426 0.002675 3 C 0.001076 -0.041981 0.005506 -0.000426 0.002675 4 C 0.000601 0.003483 -0.000176 0.000148 -0.001133 5 H 0.000015 -0.000003 0.000493 -0.000002 0.000022 6 H -0.000480 0.000019 -0.000181 0.000119 0.000190 7 H 0.000015 0.000493 -0.000003 -0.000002 0.000022 8 H -0.000480 -0.000181 0.000019 0.000119 0.000190 9 C -0.000127 -0.047069 0.366283 0.000015 -0.000110 10 C -0.000127 0.366283 -0.047069 0.000015 -0.000110 11 H -0.000360 -0.005881 -0.000131 -0.000002 0.000073 12 H -0.000360 -0.000131 -0.005881 -0.000002 0.000073 13 C -0.057771 0.002220 0.000008 0.002830 0.002012 14 H 0.005694 0.000333 0.000010 0.000248 -0.000608 15 C -0.057771 0.000008 0.002220 0.002830 0.002012 16 H 0.005694 0.000010 0.000333 0.000248 -0.000608 17 O 0.264208 -0.000051 0.000003 -0.033600 -0.053405 18 O 0.264208 0.000003 -0.000051 -0.033600 -0.053405 19 C 4.641959 0.000001 0.000001 0.373222 0.352789 20 H 0.000001 0.592960 -0.006582 0.000000 0.000000 21 H 0.000001 -0.006582 0.592960 0.000000 0.000000 22 H 0.373222 0.000000 0.000000 0.617887 -0.073481 23 H 0.352789 0.000000 0.000000 -0.073481 0.701780 Mulliken charges: 1 1 C -0.280859 2 C -0.148797 3 C -0.148797 4 C -0.280859 5 H 0.141596 6 H 0.150712 7 H 0.141596 8 H 0.150712 9 C -0.118214 10 C -0.118214 11 H 0.129801 12 H 0.129801 13 C 0.126689 14 H 0.141225 15 C 0.126689 16 H 0.141225 17 O -0.507640 18 O -0.507640 19 C 0.206315 20 H 0.130735 21 H 0.130735 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 0.011448 2 C -0.018996 3 C -0.018996 4 C 0.011448 9 C 0.012520 10 C 0.012520 13 C 0.267914 15 C 0.267914 17 O -0.507640 18 O -0.507640 19 C 0.469507 APT charges: 1 1 C 0.072401 2 C 0.045597 3 C 0.045597 4 C 0.072401 5 H -0.039032 6 H -0.023016 7 H -0.039032 8 H -0.023015 9 C -0.029107 10 C -0.029107 11 H -0.046242 12 H -0.046242 13 C 0.439904 14 H -0.066550 15 C 0.439904 16 H -0.066550 17 O -0.690645 18 O -0.690645 19 C 0.841403 20 H 0.006839 21 H 0.006839 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 0.010354 2 C -0.000645 3 C -0.000645 4 C 0.010354 9 C -0.022268 10 C -0.022268 13 C 0.373354 15 C 0.373354 17 O -0.690645 18 O -0.690645 19 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= 6.768648970551D+02 E-N=-2.518922009969D+03 KE= 4.960157343851D+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 -1.7139 0.0003 0.0007 0.0009 6.7543 Low frequencies --- 109.2964 159.5916 236.6384 Diagonal vibrational polarizability: 12.0960692 3.4686281 9.7951961 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 159.5896 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 0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 0.12 2 6 0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 0.12 5 1 0.14 0.10 -0.11 0.03 0.01 0.00 0.30 0.01 -0.02 6 1 0.13 0.25 -0.04 0.03 -0.01 -0.01 0.28 -0.01 0.28 7 1 -0.14 0.10 0.11 0.03 -0.01 0.00 0.30 -0.01 -0.02 8 1 -0.13 0.25 0.04 0.03 0.01 -0.01 0.28 0.01 0.28 9 6 0.02 -0.08 -0.06 0.01 0.00 -0.04 -0.09 0.00 -0.05 10 6 -0.02 -0.08 0.06 0.01 0.00 -0.04 -0.09 0.00 -0.05 11 1 -0.12 0.03 0.16 0.02 0.00 -0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 0.02 0.00 -0.01 0.00 0.00 0.12 13 6 0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 0.07 14 1 0.20 0.09 -0.06 -0.02 0.02 0.03 0.14 0.01 0.07 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 8 -0.06 -0.04 -0.30 0.04 -0.02 0.10 -0.10 0.01 -0.16 18 8 0.06 -0.04 0.30 0.04 0.02 0.10 -0.10 -0.01 -0.16 19 6 0.00 -0.16 0.00 -0.20 0.00 -0.19 -0.06 0.00 -0.10 20 1 -0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 21 1 0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 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 -- 250.3957 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 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 2 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 5 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 6 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 7 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 8 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 9 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 10 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 11 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 14 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 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 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 18 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 19 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 20 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 21 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 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 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 5 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 6 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 7 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 8 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 9 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 10 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 14 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 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 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 18 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 19 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 20 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 21 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 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 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 5 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 6 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 7 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 8 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 9 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 10 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 14 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -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 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 18 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 19 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 20 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 21 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 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 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 2 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 4 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 5 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 6 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 7 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 8 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 9 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 10 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 11 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 12 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.20 0.20 -0.04 13 6 0.12 0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 14 1 0.03 0.05 0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 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 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 18 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 19 6 -0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 20 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 21 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 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 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 2 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 3 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 4 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 5 1 -0.23 0.28 0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 6 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 7 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 8 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 9 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 10 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 11 1 0.00 0.05 0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 12 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 13 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 14 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 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 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 18 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 20 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 21 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 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 0.05 0.01 0.02 -0.01 0.08 0.01 -0.04 0.01 -0.02 2 6 0.08 -0.04 0.02 0.13 -0.11 -0.05 -0.03 -0.01 0.01 3 6 -0.08 -0.04 -0.02 0.13 0.11 -0.05 0.03 -0.01 -0.01 4 6 -0.05 0.01 -0.02 -0.01 -0.08 0.01 0.04 0.01 0.02 5 1 -0.04 0.00 0.17 0.09 -0.07 -0.04 0.05 0.02 -0.15 6 1 -0.03 0.06 -0.18 0.06 0.37 -0.10 0.03 0.01 0.12 7 1 0.04 0.00 -0.17 0.09 0.07 -0.04 -0.05 0.02 0.15 8 1 0.03 0.06 0.18 0.06 -0.37 -0.10 -0.03 0.01 -0.12 9 6 -0.07 0.02 0.08 -0.14 -0.04 0.07 0.09 0.00 0.07 10 6 0.07 0.02 -0.08 -0.14 0.04 0.07 -0.09 0.00 -0.07 11 1 -0.25 -0.05 -0.02 0.41 0.12 -0.24 0.10 0.00 -0.05 12 1 0.25 -0.05 0.02 0.41 -0.12 -0.24 -0.10 0.00 0.05 13 6 -0.01 0.00 0.12 0.02 0.01 -0.01 -0.02 0.01 -0.02 14 1 -0.07 -0.18 0.19 0.02 -0.02 0.01 -0.04 0.05 -0.03 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 8 -0.01 0.07 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 18 8 0.01 0.07 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 19 6 0.00 -0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 20 1 0.35 0.22 0.19 -0.14 0.05 0.10 0.20 -0.08 0.62 21 1 -0.35 0.22 -0.19 -0.14 -0.05 0.10 -0.20 -0.08 -0.62 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 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 2 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 5 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 6 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 7 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 8 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 9 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 10 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 11 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 14 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 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 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 18 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 19 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 20 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 21 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 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 0.01 0.18 -0.06 -0.02 -0.02 0.07 0.12 0.00 0.01 2 6 -0.08 -0.05 0.07 0.01 -0.05 -0.16 -0.10 0.00 -0.02 3 6 -0.08 0.05 0.07 -0.01 -0.05 0.16 0.10 0.00 0.02 4 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 -0.12 0.00 -0.01 5 1 -0.01 0.36 -0.14 0.01 -0.12 0.09 -0.12 0.06 0.33 6 1 -0.03 0.15 -0.10 -0.02 -0.11 0.14 -0.07 -0.08 -0.30 7 1 -0.01 -0.36 -0.14 -0.01 -0.12 -0.09 0.12 0.06 -0.33 8 1 -0.03 -0.15 -0.10 0.02 -0.11 -0.14 0.07 -0.08 0.30 9 6 0.04 0.01 -0.03 0.00 0.04 0.03 0.04 -0.02 0.02 10 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 -0.02 -0.02 11 1 -0.04 0.04 0.00 -0.02 -0.06 0.54 0.35 0.01 0.01 12 1 -0.04 -0.04 0.00 0.02 -0.06 -0.54 -0.35 0.01 -0.01 13 6 0.05 -0.10 0.01 -0.07 0.05 -0.07 0.16 0.05 -0.07 14 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 -0.02 0.05 -0.06 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 8 -0.02 0.02 0.01 0.00 0.01 0.02 -0.11 0.05 0.07 18 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 0.05 -0.07 19 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 20 1 -0.06 -0.20 0.06 0.10 0.18 -0.05 -0.09 -0.17 0.10 21 1 -0.06 0.20 0.06 -0.10 0.18 0.05 0.09 -0.17 -0.10 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 1138.1711 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 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 0.01 2 6 0.06 0.03 0.16 0.09 0.01 0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 0.02 0.01 -0.01 4 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 0.02 0.01 5 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 0.02 -0.14 0.07 6 1 0.04 0.34 -0.21 0.07 0.09 0.27 0.01 0.06 -0.06 7 1 0.02 0.11 0.08 -0.10 -0.12 0.27 0.02 0.14 0.07 8 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 0.01 -0.06 -0.06 9 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 -0.01 0.01 10 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.01 0.01 11 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 0.40 0.00 0.04 -0.29 -0.01 -0.15 13 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 0.08 0.04 -0.02 14 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 0.02 -0.27 0.11 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 8 0.04 -0.02 0.00 -0.07 0.04 0.05 -0.09 0.03 0.09 18 8 0.04 0.02 0.00 0.07 0.04 -0.05 -0.09 -0.03 0.09 19 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 -0.19 20 1 0.18 0.17 0.05 0.03 0.08 -0.01 0.13 0.27 -0.08 21 1 0.18 -0.17 0.05 -0.03 0.08 0.01 0.13 -0.27 -0.08 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 -- 1155.0881 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 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 3 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.02 4 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 5 1 0.00 -0.05 0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 6 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 -0.04 0.04 7 1 0.00 0.05 0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 8 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 0.04 0.04 9 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 10 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 0.01 0.00 11 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 0.01 -0.09 12 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 -0.01 -0.09 13 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 14 1 0.04 -0.23 0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 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 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 0.11 0.00 -0.02 18 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 0.11 0.00 -0.02 19 6 0.02 0.00 0.09 -0.01 0.00 -0.03 -0.21 0.00 -0.04 20 1 0.22 0.43 -0.14 0.16 0.30 -0.08 0.05 0.10 -0.04 21 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 0.05 -0.10 -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 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 2 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 4 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 6 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 7 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 8 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 9 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 10 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 11 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 12 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 13 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 14 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 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 8 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 19 6 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 20 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 21 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 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 -0.04 -0.02 0.01 -0.01 -0.02 0.09 0.01 0.01 0.01 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 0.08 0.01 -0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 -0.08 0.01 0.01 4 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 -0.01 0.01 -0.01 5 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 0.21 -0.11 6 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 -0.01 -0.23 0.15 7 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 0.21 0.11 8 1 0.00 0.10 0.15 0.02 0.27 0.17 0.01 -0.23 -0.15 9 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.00 10 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 0.33 0.02 -0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 -0.33 0.02 0.14 13 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 -0.01 -0.03 0.02 14 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 0.33 0.26 -0.09 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 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 18 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 0.11 0.13 -0.05 21 1 -0.08 0.14 0.07 -0.04 0.04 0.02 -0.11 0.13 0.05 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 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 2 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 3 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 5 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 6 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 7 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 8 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 9 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 10 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 11 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 12 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 13 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 14 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 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 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 18 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 21 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 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 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 2 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 4 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 5 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 6 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 7 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 8 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 9 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 10 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 11 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 13 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 14 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 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 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 18 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 21 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 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 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 2 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 5 1 0.01 0.16 -0.11 0.00 0.01 -0.01 -0.32 0.24 0.28 6 1 0.01 0.16 -0.11 0.00 0.01 0.00 0.29 0.27 0.32 7 1 -0.01 0.16 0.11 0.00 0.01 0.01 0.32 0.24 -0.28 8 1 -0.01 0.16 0.11 0.00 0.01 0.00 -0.29 0.27 -0.32 9 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 14 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 0.01 0.00 0.00 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 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 21 1 -0.20 0.42 0.11 0.01 -0.02 0.00 0.01 -0.01 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 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 5 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 6 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 0.04 0.01 0.06 7 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 8 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 11 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 14 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 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 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 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 0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.02 -0.01 -0.01 6 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.40 -0.17 0.26 -0.02 0.01 -0.01 8 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 3087.0918 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7477 33.7018 75.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 5 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 6 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 7 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 8 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 14 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 3100.3878 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 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 5 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 6 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 7 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 8 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 14 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 21 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 10 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 11 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 21 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 897.207131528.167071667.70277 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 0.848735D-77 -77.071228 -177.463060 Total V=0 0.112400D+16 15.050765 34.655666 Vib (Bot) 0.212694D-90 -90.672245 -208.780559 Vib (Bot) 1 0.187422D+01 0.272821 0.628194 Vib (Bot) 2 0.126694D+01 0.102757 0.236608 Vib (Bot) 3 0.829874D+00 -0.080988 -0.186481 Vib (Bot) 4 0.779307D+00 -0.108291 -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 0.269988 0.621671 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 0.088707 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 0.000002735 -0.000059595 0.000021895 2 6 0.000071544 -0.000032993 -0.000026966 3 6 0.000071550 0.000033000 -0.000026955 4 6 0.000002739 0.000059595 0.000021881 5 1 -0.000010230 0.000010818 0.000020255 6 1 0.000042920 0.000008708 -0.000009766 7 1 -0.000010231 -0.000010821 0.000020259 8 1 0.000042919 -0.000008710 -0.000009761 9 6 -0.000069619 0.000046182 0.000038241 10 6 -0.000069616 -0.000046179 0.000038238 11 1 -0.000000225 0.000013123 0.000003837 12 1 -0.000000223 -0.000013125 0.000003840 13 6 -0.000053363 -0.000088832 -0.000018894 14 1 -0.000019493 0.000013451 0.000027615 15 6 -0.000053351 0.000088825 -0.000018911 16 1 -0.000019499 -0.000013458 0.000027610 17 8 0.000072372 -0.000089248 -0.000084310 18 8 0.000072385 0.000089276 -0.000084283 19 6 -0.000225132 -0.000000017 0.000206783 20 1 -0.000000676 -0.000008612 -0.000004477 21 1 -0.000000675 0.000008611 -0.000004476 22 1 0.000093695 -0.000000006 -0.000026172 23 1 0.000059474 0.000000006 -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 0.000109154 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)= 0.00053753 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 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R2 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R3 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R4 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R5 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R9 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R15 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 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 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A2 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A3 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A4 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A5 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A6 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A8 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A9 1.89965 0.00004 0.00000 0.00029 0.00029 1.89995 A10 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A11 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A14 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A15 1.89965 0.00004 0.00000 0.00029 0.00029 1.89995 A16 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A17 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A18 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 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 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A26 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A27 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A30 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 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 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D2 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D3 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D4 1.16424 0.00000 0.00000 0.00013 0.00013 1.16438 D5 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D6 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D7 -3.08730 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D8 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D9 -1.07838 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D12 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D13 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D16 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D17 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D20 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D21 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D22 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D23 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D24 2.12767 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D25 -1.05299 0.00001 0.00000 0.00009 0.00009 -1.05290 D26 3.08303 0.00001 0.00000 0.00025 0.00025 3.08327 D27 0.99111 0.00002 0.00000 0.00024 0.00024 0.99134 D28 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D29 -1.17198 0.00001 0.00000 0.00030 0.00030 -1.17167 D30 3.01929 0.00002 0.00000 0.00030 0.00030 3.01958 D31 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D32 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D33 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D34 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D35 -1.16424 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D36 3.08730 0.00001 0.00000 0.00025 0.00025 3.08754 D37 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D38 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D39 -1.03275 0.00000 0.00000 0.00018 0.00018 -1.03256 D40 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D41 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D42 1.07838 0.00001 0.00000 0.00023 0.00023 1.07862 D43 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D44 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D45 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D46 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D47 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D48 -2.12767 0.00002 0.00000 0.00042 0.00042 -2.12724 D49 -3.08303 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D50 1.05299 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D51 -0.99110 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D52 1.17198 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D53 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D54 -3.01929 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D55 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D56 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D57 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D60 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12165 0.00000 0.00000 -0.00015 -0.00015 2.12149 D64 -2.14031 -0.00001 0.00000 -0.00041 -0.00041 -2.14072 D65 -2.12165 0.00000 0.00000 0.00016 0.00016 -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 -2.27789 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 2.27790 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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MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 47 minutes 54.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:51:08 2018.