Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11860. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\exo Attempt 1 (ITRC KEEPS F AILING)\Opt To minimum and TS\TS\(Good) Q2 Product Opt B3LYP 1-3.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02142 0.67103 -0.65888 C -2.02142 -0.67103 -0.65888 C -0.793 -1.30241 -0.02967 C -0.793 1.30241 -0.02967 H -2.80195 1.30827 -1.04251 H -2.80195 -1.30827 -1.04251 H -0.81835 -2.40918 -0.04082 H -0.81835 2.40918 -0.04082 C -0.69357 0.77208 1.42423 H 0.2251 1.16684 1.89406 H -1.54026 1.15928 2.01679 C -0.69357 -0.77208 1.42423 H -1.54026 -1.15928 2.01679 H 0.2251 -1.16684 1.89406 O 1.67535 1.15778 -0.25126 C 2.29468 0. 0.33649 H 3.3497 0. 0.02718 H 2.1191 0. 1.4215 O 1.67535 -1.15778 -0.25126 C 0.4177 -0.77873 -0.85086 H 0.45592 -1.23105 -1.86021 C 0.4177 0.77873 -0.85086 H 0.45592 1.23105 -1.86021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3421 estimate D2E/DX2 ! ! R2 R(1,4) 1.5178 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1071 estimate D2E/DX2 ! ! R7 R(3,12) 1.5508 estimate D2E/DX2 ! ! R8 R(3,20) 1.5538 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5508 estimate D2E/DX2 ! ! R11 R(4,22) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.1048 estimate D2E/DX2 ! ! R13 R(9,11) 1.1036 estimate D2E/DX2 ! ! R14 R(9,12) 1.5442 estimate D2E/DX2 ! ! R15 R(12,13) 1.1036 estimate D2E/DX2 ! ! R16 R(12,14) 1.1048 estimate D2E/DX2 ! ! R17 R(15,16) 1.4386 estimate D2E/DX2 ! ! R18 R(15,22) 1.4439 estimate D2E/DX2 ! ! R19 R(16,17) 1.0994 estimate D2E/DX2 ! ! R20 R(16,18) 1.0991 estimate D2E/DX2 ! ! R21 R(16,19) 1.4386 estimate D2E/DX2 ! ! R22 R(19,20) 1.4439 estimate D2E/DX2 ! ! R23 R(20,21) 1.1067 estimate D2E/DX2 ! ! R24 R(20,22) 1.5575 estimate D2E/DX2 ! ! R25 R(22,23) 1.1067 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.582 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.2305 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.1809 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.582 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2306 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.1809 estimate D2E/DX2 ! ! A7 A(2,3,7) 113.1512 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.3554 estimate D2E/DX2 ! ! A9 A(2,3,20) 105.7443 estimate D2E/DX2 ! ! A10 A(7,3,12) 110.657 estimate D2E/DX2 ! ! A11 A(7,3,20) 110.4528 estimate D2E/DX2 ! ! A12 A(12,3,20) 109.285 estimate D2E/DX2 ! ! A13 A(1,4,8) 113.1512 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.3555 estimate D2E/DX2 ! ! A15 A(1,4,22) 105.7443 estimate D2E/DX2 ! ! A16 A(8,4,9) 110.6569 estimate D2E/DX2 ! ! A17 A(8,4,22) 110.4528 estimate D2E/DX2 ! ! A18 A(9,4,22) 109.285 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.2577 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.5248 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.997 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5146 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.9356 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.5397 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9971 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.5248 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.2577 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.5397 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.9356 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5145 estimate D2E/DX2 ! ! A31 A(16,15,22) 109.4736 estimate D2E/DX2 ! ! A32 A(15,16,17) 107.3488 estimate D2E/DX2 ! ! A33 A(15,16,18) 109.5446 estimate D2E/DX2 ! ! A34 A(15,16,19) 107.1849 estimate D2E/DX2 ! ! A35 A(17,16,18) 115.5324 estimate D2E/DX2 ! ! A36 A(17,16,19) 107.3488 estimate D2E/DX2 ! ! A37 A(18,16,19) 109.5446 estimate D2E/DX2 ! ! A38 A(16,19,20) 109.4736 estimate D2E/DX2 ! ! A39 A(3,20,19) 111.7606 estimate D2E/DX2 ! ! A40 A(3,20,21) 111.7876 estimate D2E/DX2 ! ! A41 A(3,20,22) 109.6955 estimate D2E/DX2 ! ! A42 A(19,20,21) 103.9668 estimate D2E/DX2 ! ! A43 A(19,20,22) 105.2191 estimate D2E/DX2 ! ! A44 A(21,20,22) 114.1227 estimate D2E/DX2 ! ! A45 A(4,22,15) 111.7606 estimate D2E/DX2 ! ! A46 A(4,22,20) 109.6955 estimate D2E/DX2 ! ! A47 A(4,22,23) 111.7876 estimate D2E/DX2 ! ! A48 A(15,22,20) 105.2191 estimate D2E/DX2 ! ! A49 A(15,22,23) 103.9668 estimate D2E/DX2 ! ! A50 A(20,22,23) 114.1227 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.0514 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.0515 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.908 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.5231 estimate D2E/DX2 ! ! D7 D(2,1,4,22) 59.0678 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.7843 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 121.6005 estimate D2E/DX2 ! ! D10 D(5,1,4,22) -121.8085 estimate D2E/DX2 ! ! D11 D(1,2,3,7) 179.908 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.5231 estimate D2E/DX2 ! ! D13 D(1,2,3,20) -59.0678 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.7843 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -121.6005 estimate D2E/DX2 ! ! D16 D(6,2,3,20) 121.8086 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7229 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.9583 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -176.7229 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.6432 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -56.962 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.3568 estimate D2E/DX2 ! ! D23 D(20,3,12,9) 59.516 estimate D2E/DX2 ! ! D24 D(20,3,12,13) -178.8028 estimate D2E/DX2 ! ! D25 D(20,3,12,14) -62.484 estimate D2E/DX2 ! ! D26 D(2,3,20,19) 172.2475 estimate D2E/DX2 ! ! D27 D(2,3,20,21) -71.6852 estimate D2E/DX2 ! ! D28 D(2,3,20,22) 55.9453 estimate D2E/DX2 ! ! D29 D(7,3,20,19) -64.9934 estimate D2E/DX2 ! ! D30 D(7,3,20,21) 51.074 estimate D2E/DX2 ! ! D31 D(7,3,20,22) 178.7044 estimate D2E/DX2 ! ! D32 D(12,3,20,19) 56.9705 estimate D2E/DX2 ! ! D33 D(12,3,20,21) 173.0378 estimate D2E/DX2 ! ! D34 D(12,3,20,22) -59.3318 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 176.7228 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -66.9583 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7229 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.3568 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 56.962 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.6432 estimate D2E/DX2 ! ! D41 D(22,4,9,10) 62.4839 estimate D2E/DX2 ! ! D42 D(22,4,9,11) 178.8028 estimate D2E/DX2 ! ! D43 D(22,4,9,12) -59.516 estimate D2E/DX2 ! ! D44 D(1,4,22,15) -172.2475 estimate D2E/DX2 ! ! D45 D(1,4,22,20) -55.9453 estimate D2E/DX2 ! ! D46 D(1,4,22,23) 71.6852 estimate D2E/DX2 ! ! D47 D(8,4,22,15) 64.9934 estimate D2E/DX2 ! ! D48 D(8,4,22,20) -178.7044 estimate D2E/DX2 ! ! D49 D(8,4,22,23) -51.074 estimate D2E/DX2 ! ! D50 D(9,4,22,15) -56.9704 estimate D2E/DX2 ! ! D51 D(9,4,22,20) 59.3318 estimate D2E/DX2 ! ! D52 D(9,4,22,23) -173.0377 estimate D2E/DX2 ! ! D53 D(4,9,12,3) 0.0 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -121.0744 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 120.9981 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -120.9981 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.9275 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 121.0744 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.9275 estimate D2E/DX2 ! ! D62 D(22,15,16,17) 133.5116 estimate D2E/DX2 ! ! D63 D(22,15,16,18) -100.3262 estimate D2E/DX2 ! ! D64 D(22,15,16,19) 18.4487 estimate D2E/DX2 ! ! D65 D(16,15,22,4) 107.7662 estimate D2E/DX2 ! ! D66 D(16,15,22,20) -11.2243 estimate D2E/DX2 ! ! D67 D(16,15,22,23) -131.4968 estimate D2E/DX2 ! ! D68 D(15,16,19,20) -18.4487 estimate D2E/DX2 ! ! D69 D(17,16,19,20) -133.5116 estimate D2E/DX2 ! ! D70 D(18,16,19,20) 100.3262 estimate D2E/DX2 ! ! D71 D(16,19,20,3) -107.7662 estimate D2E/DX2 ! ! D72 D(16,19,20,21) 131.4968 estimate D2E/DX2 ! ! D73 D(16,19,20,22) 11.2243 estimate D2E/DX2 ! ! D74 D(3,20,22,4) 0.0 estimate D2E/DX2 ! ! D75 D(3,20,22,15) 120.362 estimate D2E/DX2 ! ! D76 D(3,20,22,23) -126.3165 estimate D2E/DX2 ! ! D77 D(19,20,22,4) -120.362 estimate D2E/DX2 ! ! D78 D(19,20,22,15) 0.0 estimate D2E/DX2 ! ! D79 D(19,20,22,23) 113.3215 estimate D2E/DX2 ! ! D80 D(21,20,22,4) 126.3165 estimate D2E/DX2 ! ! D81 D(21,20,22,15) -113.3215 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021421 0.671029 -0.658884 2 6 0 -2.021421 -0.671029 -0.658884 3 6 0 -0.792997 -1.302406 -0.029670 4 6 0 -0.792997 1.302406 -0.029670 5 1 0 -2.801954 1.308274 -1.042507 6 1 0 -2.801954 -1.308274 -1.042506 7 1 0 -0.818346 -2.409181 -0.040817 8 1 0 -0.818346 2.409181 -0.040817 9 6 0 -0.693574 0.772079 1.424232 10 1 0 0.225101 1.166836 1.894060 11 1 0 -1.540260 1.159284 2.016789 12 6 0 -0.693574 -0.772078 1.424232 13 1 0 -1.540260 -1.159283 2.016789 14 1 0 0.225101 -1.166836 1.894060 15 8 0 1.675352 1.157777 -0.251256 16 6 0 2.294684 0.000000 0.336486 17 1 0 3.349697 0.000000 0.027178 18 1 0 2.119099 0.000000 1.421502 19 8 0 1.675352 -1.157777 -0.251256 20 6 0 0.417703 -0.778734 -0.850855 21 1 0 0.455924 -1.231045 -1.860212 22 6 0 0.417703 0.778734 -0.850855 23 1 0 0.455924 1.231045 -1.860212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342058 0.000000 3 C 2.408190 1.517753 0.000000 4 C 1.517753 2.408190 2.604812 0.000000 5 H 1.078183 2.161953 3.446360 2.249840 0.000000 6 H 2.161952 1.078183 2.249840 3.446360 2.616548 7 H 3.364088 2.202401 1.107121 3.711690 4.330999 8 H 2.202401 3.364088 3.711690 1.107121 2.479935 9 C 2.472400 2.860963 2.535193 1.550794 3.289008 10 H 3.436598 3.865505 3.291568 2.180743 4.219774 11 H 2.762089 3.277314 3.287296 2.183319 3.312606 12 C 2.860963 2.472400 1.550795 2.535192 3.854599 13 H 3.277314 2.762089 2.183319 3.287295 4.127954 14 H 3.865505 3.436598 2.180743 3.291568 4.890057 15 O 3.750895 4.144493 3.492041 2.482492 4.549175 16 C 4.479933 4.479933 3.371069 3.371069 5.439570 17 H 5.456177 5.456177 4.342972 4.342972 6.379547 18 H 4.682114 4.682114 3.504635 3.504635 5.656826 19 O 4.144493 3.750895 2.482492 3.492041 5.172403 20 C 2.843939 2.449036 1.553825 2.543872 3.841682 21 H 3.346388 2.809634 2.217156 3.365867 4.210766 22 C 2.449036 2.843939 2.543872 1.553825 3.268537 23 H 2.809634 3.346388 3.365867 2.217156 3.359818 6 7 8 9 10 6 H 0.000000 7 H 2.479935 0.000000 8 H 4.330999 4.818362 0.000000 9 C 3.854599 3.504619 2.200463 0.000000 10 H 4.890056 4.197669 2.525065 1.104778 0.000000 11 H 4.127954 4.181967 2.513393 1.103598 1.769638 12 C 3.289007 2.200464 3.504618 1.544157 2.196381 13 H 3.312606 2.513394 4.181966 2.190470 2.922737 14 H 4.219773 2.525065 4.197669 2.196382 2.333672 15 O 5.172403 4.357293 2.798004 2.927086 2.589535 16 C 5.439570 3.954424 3.954424 3.272458 2.840901 17 H 6.379547 4.814702 4.814702 4.346942 3.822284 18 H 5.656826 4.070763 4.070763 2.916718 2.274213 19 O 4.549175 2.798004 4.357293 3.484740 3.479861 20 C 3.268537 2.200531 3.513799 2.969171 3.369999 21 H 3.359818 2.514352 4.264412 4.015149 4.460681 22 C 3.841682 3.513799 2.200531 2.531996 2.778899 23 H 4.210766 4.264412 2.514352 3.509924 3.761909 11 12 13 14 15 11 H 0.000000 12 C 2.190470 0.000000 13 H 2.318567 1.103598 0.000000 14 H 2.922738 1.104779 1.769638 0.000000 15 O 3.934996 3.484740 4.566504 3.479861 0.000000 16 C 4.344439 3.272458 4.344439 2.840901 1.438562 17 H 5.405013 4.346942 5.405013 3.822284 2.054606 18 H 3.884484 2.916718 3.884483 2.274213 2.082181 19 O 4.566504 2.927086 3.934996 2.589535 2.315554 20 C 3.976546 2.531996 3.493110 2.778899 2.385639 21 H 4.972882 3.509924 4.361311 3.761909 3.127653 22 C 3.493110 2.969171 3.976545 3.369999 1.443909 23 H 4.361311 4.015149 4.972882 4.460681 2.020176 16 17 18 19 20 16 C 0.000000 17 H 1.099420 0.000000 18 H 1.099131 1.859707 0.000000 19 O 1.438562 2.054606 2.082181 0.000000 20 C 2.353564 3.158157 2.943600 1.443909 0.000000 21 H 3.118011 3.667647 3.879597 2.020176 1.106728 22 C 2.353564 3.158157 2.943600 2.385639 1.557468 23 H 3.118011 3.667647 3.879597 3.127653 2.249327 21 22 23 21 H 0.000000 22 C 2.249327 0.000000 23 H 2.462090 1.106728 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658884 -2.021421 -0.671029 2 6 0 0.658884 -2.021421 0.671029 3 6 0 0.029670 -0.792997 1.302406 4 6 0 0.029670 -0.792997 -1.302406 5 1 0 1.042507 -2.801954 -1.308274 6 1 0 1.042507 -2.801954 1.308274 7 1 0 0.040817 -0.818346 2.409181 8 1 0 0.040817 -0.818346 -2.409181 9 6 0 -1.424232 -0.693574 -0.772079 10 1 0 -1.894060 0.225101 -1.166836 11 1 0 -2.016789 -1.540260 -1.159284 12 6 0 -1.424232 -0.693574 0.772079 13 1 0 -2.016789 -1.540260 1.159284 14 1 0 -1.894060 0.225101 1.166836 15 8 0 0.251256 1.675352 -1.157777 16 6 0 -0.336486 2.294684 0.000000 17 1 0 -0.027178 3.349697 0.000000 18 1 0 -1.421502 2.119099 0.000000 19 8 0 0.251256 1.675352 1.157777 20 6 0 0.850855 0.417703 0.778734 21 1 0 1.860212 0.455924 1.231045 22 6 0 0.850855 0.417703 -0.778734 23 1 0 1.860212 0.455924 -1.231045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948898 1.1848354 1.0821044 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 675.1256036860 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 4.98D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=241976939. 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) = -500.580172025 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24074 -10.24056 Alpha occ. eigenvalues -- -10.19397 -10.19394 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06637 -0.98002 -0.86153 -0.74916 Alpha occ. eigenvalues -- -0.74810 -0.74031 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50801 -0.49502 -0.47924 Alpha occ. eigenvalues -- -0.44839 -0.43075 -0.42883 -0.40656 -0.40353 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35266 -0.32931 Alpha occ. eigenvalues -- -0.32197 -0.30264 -0.30193 -0.26082 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07741 0.09617 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13056 0.13834 0.14129 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17110 0.17182 0.19825 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21292 0.22473 0.22575 0.24147 0.24394 Alpha virt. eigenvalues -- 0.25303 0.27974 0.31420 0.34448 0.39518 Alpha virt. eigenvalues -- 0.42257 0.48623 0.49997 0.51477 0.53133 Alpha virt. eigenvalues -- 0.54809 0.55665 0.56261 0.59279 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62279 0.63955 0.64067 0.66154 Alpha virt. eigenvalues -- 0.67636 0.67879 0.71029 0.71286 0.76817 Alpha virt. eigenvalues -- 0.79115 0.80529 0.80978 0.82926 0.83010 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85293 0.85982 0.86571 Alpha virt. eigenvalues -- 0.88000 0.89806 0.91347 0.91365 0.93357 Alpha virt. eigenvalues -- 0.93761 0.94216 0.96162 1.03117 1.03664 Alpha virt. eigenvalues -- 1.07408 1.10334 1.11334 1.16166 1.17368 Alpha virt. eigenvalues -- 1.20414 1.22194 1.25954 1.30556 1.33183 Alpha virt. eigenvalues -- 1.37712 1.39370 1.49000 1.49428 1.53743 Alpha virt. eigenvalues -- 1.58193 1.58960 1.63593 1.64063 1.67747 Alpha virt. eigenvalues -- 1.69804 1.71822 1.73112 1.76142 1.77602 Alpha virt. eigenvalues -- 1.79276 1.82327 1.82691 1.86575 1.89710 Alpha virt. eigenvalues -- 1.92380 1.93219 1.96645 1.99088 2.00896 Alpha virt. eigenvalues -- 2.02535 2.04852 2.05059 2.07261 2.10156 Alpha virt. eigenvalues -- 2.11852 2.12467 2.18815 2.19877 2.20259 Alpha virt. eigenvalues -- 2.23601 2.25154 2.30640 2.35094 2.37156 Alpha virt. eigenvalues -- 2.38492 2.40628 2.42822 2.43778 2.44721 Alpha virt. eigenvalues -- 2.47302 2.53449 2.57486 2.60870 2.66161 Alpha virt. eigenvalues -- 2.66687 2.69708 2.69728 2.73103 2.77425 Alpha virt. eigenvalues -- 2.78656 2.82343 2.87190 2.89516 2.91321 Alpha virt. eigenvalues -- 2.99831 3.15205 3.99732 4.17095 4.18437 Alpha virt. eigenvalues -- 4.26438 4.28150 4.41674 4.42829 4.55712 Alpha virt. eigenvalues -- 4.56496 4.70937 5.02846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984002 0.652724 -0.049411 0.343018 0.367384 -0.047088 2 C 0.652724 4.984002 0.343018 -0.049411 -0.047088 0.367384 3 C -0.049411 0.343018 5.068142 0.008549 0.005331 -0.044063 4 C 0.343018 -0.049411 0.008549 5.068142 -0.044063 0.005331 5 H 0.367384 -0.047088 0.005331 -0.044063 0.592857 -0.006087 6 H -0.047088 0.367384 -0.044063 0.005331 -0.006087 0.592857 7 H 0.006465 -0.033896 0.369550 -0.000038 -0.000115 -0.006158 8 H -0.033896 0.006465 -0.000038 0.369550 -0.006158 -0.000115 9 C -0.027298 -0.034157 -0.039864 0.345121 0.003722 -0.000178 10 H 0.005231 0.000926 0.001512 -0.033153 -0.000204 0.000021 11 H -0.004724 0.002035 0.001718 -0.030136 0.000542 -0.000009 12 C -0.034157 -0.027298 0.345121 -0.039864 -0.000178 0.003722 13 H 0.002035 -0.004724 -0.030136 0.001718 -0.000009 0.000542 14 H 0.000926 0.005231 -0.033153 0.001512 0.000021 -0.000204 15 O 0.002648 0.000857 -0.001102 -0.046729 -0.000059 0.000003 16 C -0.000136 -0.000136 0.000734 0.000734 0.000001 0.000001 17 H 0.000015 0.000015 -0.000398 -0.000398 0.000000 0.000000 18 H -0.000114 -0.000114 0.002592 0.002592 0.000001 0.000001 19 O 0.000857 0.002648 -0.046729 -0.001102 0.000003 -0.000059 20 C -0.016828 -0.036261 0.344453 -0.046600 -0.000007 0.002530 21 H 0.001162 0.001914 -0.057171 0.003152 0.000006 0.000256 22 C -0.036261 -0.016828 -0.046600 0.344453 0.002530 -0.000007 23 H 0.001914 0.001162 0.003152 -0.057171 0.000256 0.000006 7 8 9 10 11 12 1 C 0.006465 -0.033896 -0.027298 0.005231 -0.004724 -0.034157 2 C -0.033896 0.006465 -0.034157 0.000926 0.002035 -0.027298 3 C 0.369550 -0.000038 -0.039864 0.001512 0.001718 0.345121 4 C -0.000038 0.369550 0.345121 -0.033153 -0.030136 -0.039864 5 H -0.000115 -0.006158 0.003722 -0.000204 0.000542 -0.000178 6 H -0.006158 -0.000115 -0.000178 0.000021 -0.000009 0.003722 7 H 0.608500 0.000001 0.005116 -0.000133 -0.000147 -0.040281 8 H 0.000001 0.608500 -0.040281 -0.001190 -0.002429 0.005116 9 C 0.005116 -0.040281 5.092604 0.360271 0.368143 0.356053 10 H -0.000133 -0.001190 0.360271 0.592677 -0.035496 -0.034268 11 H -0.000147 -0.002429 0.368143 -0.035496 0.593573 -0.031222 12 C -0.040281 0.005116 0.356053 -0.034268 -0.031222 5.092604 13 H -0.002429 -0.000147 -0.031222 0.004334 -0.011334 0.368143 14 H -0.001190 -0.000133 -0.034268 -0.010887 0.004334 0.360271 15 O -0.000068 0.000922 -0.002143 0.010291 0.000184 0.000941 16 C -0.000360 -0.000360 0.000533 -0.000876 0.000028 0.000533 17 H -0.000002 -0.000002 0.000144 0.000142 -0.000002 0.000144 18 H 0.000075 0.000075 -0.000999 0.000133 0.000003 -0.000999 19 O 0.000922 -0.000068 0.000941 -0.000406 -0.000018 -0.002143 20 C -0.035572 0.005106 -0.024026 0.002703 0.000180 -0.025012 21 H -0.004830 -0.000130 0.000035 -0.000033 0.000008 0.005562 22 C 0.005106 -0.035572 -0.025012 -0.010012 0.004389 -0.024026 23 H -0.000130 -0.004830 0.005562 0.000240 -0.000132 0.000035 13 14 15 16 17 18 1 C 0.002035 0.000926 0.002648 -0.000136 0.000015 -0.000114 2 C -0.004724 0.005231 0.000857 -0.000136 0.000015 -0.000114 3 C -0.030136 -0.033153 -0.001102 0.000734 -0.000398 0.002592 4 C 0.001718 0.001512 -0.046729 0.000734 -0.000398 0.002592 5 H -0.000009 0.000021 -0.000059 0.000001 0.000000 0.000001 6 H 0.000542 -0.000204 0.000003 0.000001 0.000000 0.000001 7 H -0.002429 -0.001190 -0.000068 -0.000360 -0.000002 0.000075 8 H -0.000147 -0.000133 0.000922 -0.000360 -0.000002 0.000075 9 C -0.031222 -0.034268 -0.002143 0.000533 0.000144 -0.000999 10 H 0.004334 -0.010887 0.010291 -0.000876 0.000142 0.000133 11 H -0.011334 0.004334 0.000184 0.000028 -0.000002 0.000003 12 C 0.368143 0.360271 0.000941 0.000533 0.000144 -0.000999 13 H 0.593573 -0.035496 -0.000018 0.000028 -0.000002 0.000003 14 H -0.035496 0.592677 -0.000406 -0.000876 0.000142 0.000133 15 O -0.000018 -0.000406 8.286424 0.254734 -0.034354 -0.052597 16 C 0.000028 -0.000876 0.254734 4.660950 0.371793 0.347661 17 H -0.000002 0.000142 -0.034354 0.371793 0.604620 -0.062524 18 H 0.000003 0.000133 -0.052597 0.347661 -0.062524 0.684264 19 O 0.000184 0.010291 -0.046035 0.254734 -0.034354 -0.052597 20 C 0.004389 -0.010012 -0.031241 -0.053668 0.002737 0.002400 21 H -0.000132 0.000240 0.002535 0.005781 0.000197 -0.000562 22 C 0.000180 0.002703 0.219217 -0.053668 0.002737 0.002400 23 H 0.000008 -0.000033 -0.044310 0.005781 0.000197 -0.000562 19 20 21 22 23 1 C 0.000857 -0.016828 0.001162 -0.036261 0.001914 2 C 0.002648 -0.036261 0.001914 -0.016828 0.001162 3 C -0.046729 0.344453 -0.057171 -0.046600 0.003152 4 C -0.001102 -0.046600 0.003152 0.344453 -0.057171 5 H 0.000003 -0.000007 0.000006 0.002530 0.000256 6 H -0.000059 0.002530 0.000256 -0.000007 0.000006 7 H 0.000922 -0.035572 -0.004830 0.005106 -0.000130 8 H -0.000068 0.005106 -0.000130 -0.035572 -0.004830 9 C 0.000941 -0.024026 0.000035 -0.025012 0.005562 10 H -0.000406 0.002703 -0.000033 -0.010012 0.000240 11 H -0.000018 0.000180 0.000008 0.004389 -0.000132 12 C -0.002143 -0.025012 0.005562 -0.024026 0.000035 13 H 0.000184 0.004389 -0.000132 0.000180 0.000008 14 H 0.010291 -0.010012 0.000240 0.002703 -0.000033 15 O -0.046035 -0.031241 0.002535 0.219217 -0.044310 16 C 0.254734 -0.053668 0.005781 -0.053668 0.005781 17 H -0.034354 0.002737 0.000197 0.002737 0.000197 18 H -0.052597 0.002400 -0.000562 0.002400 -0.000562 19 O 8.286424 0.219217 -0.044310 -0.031241 0.002535 20 C 0.219217 4.901048 0.374889 0.326146 -0.034083 21 H -0.044310 0.374889 0.607806 -0.034083 -0.005353 22 C -0.031241 0.326146 -0.034083 4.901048 0.374889 23 H 0.002535 -0.034083 -0.005353 0.374889 0.607806 Mulliken charges: 1 1 C -0.118467 2 C -0.118467 3 C -0.145210 4 C -0.145210 5 H 0.131316 6 H 0.131316 7 H 0.129616 8 H 0.129616 9 C -0.278798 10 H 0.148178 11 H 0.140513 12 C -0.278798 13 H 0.140513 14 H 0.148178 15 O -0.519696 16 C 0.206058 17 H 0.149152 18 H 0.128737 19 O -0.519696 20 C 0.127512 21 H 0.143063 22 C 0.127512 23 H 0.143063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012848 2 C 0.012848 3 C -0.015593 4 C -0.015593 9 C 0.009892 12 C 0.009892 15 O -0.519696 16 C 0.483947 19 O -0.519696 20 C 0.270575 22 C 0.270575 Electronic spatial extent (au): = 1324.7006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1174 Y= -1.3630 Z= 0.0000 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3255 YY= -64.5430 ZZ= -66.7324 XY= -2.0277 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5415 YY= 0.3240 ZZ= -1.8655 XY= -2.0277 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7000 YYY= 19.2881 ZZZ= 0.0000 XYY= -1.7892 XXY= 6.5558 XXZ= 0.0000 XZZ= 2.7134 YZZ= -9.5742 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.4921 YYYY= -845.8365 ZZZZ= -450.9236 XXXY= 8.5393 XXXZ= 0.0000 YYYX= -15.5641 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -209.4160 XXZZ= -136.5646 YYZZ= -233.9912 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0885 N-N= 6.751256036860D+02 E-N=-2.515415615639D+03 KE= 4.958029892349D+02 Symmetry A' KE= 2.700807205873D+02 Symmetry A" KE= 2.257222686475D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004564431 -0.001289196 0.002526518 2 6 0.004564431 0.001289196 0.002526518 3 6 -0.002708286 -0.001783489 -0.004834087 4 6 -0.002708286 0.001783489 -0.004834087 5 1 -0.006954820 -0.000394663 -0.003526950 6 1 -0.006954820 0.000394664 -0.003526950 7 1 0.000202909 0.008640953 -0.001003659 8 1 0.000202908 -0.008640953 -0.001003659 9 6 0.003389247 0.007562050 0.007560267 10 1 -0.005275573 -0.001214042 -0.002939673 11 1 0.003991969 -0.000771806 -0.004260598 12 6 0.003389246 -0.007562050 0.007560267 13 1 0.003991969 0.000771806 -0.004260598 14 1 -0.005275573 0.001214043 -0.002939673 15 8 0.003145815 -0.013101624 0.004393027 16 6 -0.018833319 0.000000001 -0.023539505 17 1 -0.001359418 0.000000000 0.009518674 18 1 0.007517369 0.000000000 -0.000025576 19 8 0.003145816 0.013101624 0.004393027 20 6 0.012798039 -0.007479982 0.002899521 21 1 -0.006816048 0.006244260 0.006208838 22 6 0.012798040 0.007479980 0.002899521 23 1 -0.006816049 -0.006244259 0.006208838 ------------------------------------------------------------------- Cartesian Forces: Max 0.023539505 RMS 0.006549212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013084929 RMS 0.003037926 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06858 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08434 0.08737 0.09517 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12058 0.15986 0.15998 Eigenvalues --- 0.16291 0.18920 0.20783 0.23749 0.24145 Eigenvalues --- 0.25430 0.25781 0.27141 0.27707 0.27807 Eigenvalues --- 0.29933 0.32907 0.32907 0.32949 0.32949 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33746 Eigenvalues --- 0.33778 0.36126 0.36215 0.36215 0.36261 Eigenvalues --- 0.39137 0.39355 0.50940 RFO step: Lambda=-7.82852516D-03 EMin= 3.62533879D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02388236 RMS(Int)= 0.00060905 Iteration 2 RMS(Cart)= 0.00054986 RMS(Int)= 0.00029780 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029780 ClnCor: largest displacement from symmetrization is 8.57D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53612 -0.00452 0.00000 -0.01022 -0.01033 2.52579 R2 2.86814 0.00117 0.00000 0.00193 0.00188 2.87002 R3 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R4 2.86814 0.00117 0.00000 0.00193 0.00188 2.87002 R5 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R6 2.09216 -0.00863 0.00000 -0.02562 -0.02562 2.06653 R7 2.93058 -0.00019 0.00000 0.00110 0.00102 2.93159 R8 2.93630 -0.00194 0.00000 -0.00706 -0.00695 2.92936 R9 2.09216 -0.00863 0.00000 -0.02562 -0.02562 2.06653 R10 2.93058 -0.00019 0.00000 0.00110 0.00102 2.93159 R11 2.93630 -0.00194 0.00000 -0.00706 -0.00695 2.92936 R12 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R13 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R14 2.91804 0.00362 0.00000 0.01762 0.01739 2.93542 R15 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R16 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R17 2.71849 -0.01308 0.00000 -0.03317 -0.03303 2.68545 R18 2.72859 -0.00487 0.00000 -0.01193 -0.01197 2.71662 R19 2.07760 -0.00398 0.00000 -0.01153 -0.01153 2.06607 R20 2.07706 -0.00123 0.00000 -0.00355 -0.00355 2.07350 R21 2.71849 -0.01308 0.00000 -0.03317 -0.03303 2.68545 R22 2.72859 -0.00487 0.00000 -0.01193 -0.01197 2.71662 R23 2.09141 -0.00845 0.00000 -0.02505 -0.02505 2.06636 R24 2.94319 -0.00463 0.00000 -0.01543 -0.01525 2.92794 R25 2.09141 -0.00845 0.00000 -0.02505 -0.02505 2.06636 A1 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99394 A2 2.20314 -0.00492 0.00000 -0.02694 -0.02692 2.17621 A3 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A4 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99394 A5 2.20314 -0.00492 0.00000 -0.02694 -0.02692 2.17621 A6 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A7 1.97486 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A8 1.87371 0.00151 0.00000 0.01260 0.01262 1.88633 A9 1.84559 0.00090 0.00000 0.01519 0.01521 1.86080 A10 1.93133 -0.00012 0.00000 0.00325 0.00314 1.93447 A11 1.92776 -0.00021 0.00000 -0.01002 -0.01006 1.91770 A12 1.90738 -0.00101 0.00000 -0.00726 -0.00728 1.90011 A13 1.97486 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A14 1.87371 0.00151 0.00000 0.01260 0.01262 1.88633 A15 1.84559 0.00090 0.00000 0.01519 0.01521 1.86080 A16 1.93133 -0.00012 0.00000 0.00325 0.00314 1.93447 A17 1.92776 -0.00021 0.00000 -0.01002 -0.01006 1.91770 A18 1.90738 -0.00101 0.00000 -0.00726 -0.00728 1.90011 A19 1.90691 0.00013 0.00000 -0.00067 -0.00060 1.90630 A20 1.91157 -0.00082 0.00000 -0.01314 -0.01310 1.89847 A21 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A22 1.85903 -0.00024 0.00000 0.00185 0.00172 1.86075 A23 1.93619 0.00126 0.00000 0.01247 0.01237 1.94856 A24 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A25 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A26 1.91157 -0.00082 0.00000 -0.01314 -0.01310 1.89847 A27 1.90691 0.00013 0.00000 -0.00067 -0.00060 1.90630 A28 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A29 1.93619 0.00126 0.00000 0.01247 0.01237 1.94856 A30 1.85903 -0.00024 0.00000 0.00185 0.00172 1.86075 A31 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90295 A32 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A33 1.91191 0.00110 0.00000 0.00981 0.00966 1.92157 A34 1.87073 0.00349 0.00000 0.01805 0.01780 1.88853 A35 2.01642 -0.00803 0.00000 -0.07547 -0.07540 1.94102 A36 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A37 1.91191 0.00110 0.00000 0.00981 0.00966 1.92157 A38 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90295 A39 1.95059 0.00337 0.00000 0.03618 0.03608 1.98667 A40 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A41 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A42 1.81456 0.00220 0.00000 0.04215 0.04283 1.85739 A43 1.83642 -0.00156 0.00000 -0.00049 -0.00066 1.83576 A44 1.99182 -0.00099 0.00000 -0.03063 -0.03176 1.96005 A45 1.95059 0.00337 0.00000 0.03618 0.03608 1.98667 A46 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A47 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A48 1.83642 -0.00156 0.00000 -0.00049 -0.00066 1.83576 A49 1.81456 0.00220 0.00000 0.04215 0.04283 1.85739 A50 1.99182 -0.00099 0.00000 -0.03063 -0.03176 1.96005 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12504 0.00083 0.00000 0.00550 0.00529 3.13033 D3 -3.12504 -0.00083 0.00000 -0.00550 -0.00529 -3.13033 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13999 -0.00111 0.00000 -0.01263 -0.01252 3.13068 D6 -1.00397 -0.00085 0.00000 -0.00792 -0.00801 -1.01197 D7 1.03093 -0.00086 0.00000 -0.00286 -0.00262 1.02830 D8 -0.01369 -0.00044 0.00000 -0.00814 -0.00804 -0.02173 D9 2.12233 -0.00018 0.00000 -0.00342 -0.00352 2.11881 D10 -2.12596 -0.00019 0.00000 0.00164 0.00186 -2.12410 D11 3.13999 0.00111 0.00000 0.01263 0.01252 -3.13068 D12 1.00397 0.00085 0.00000 0.00792 0.00801 1.01197 D13 -1.03093 0.00086 0.00000 0.00286 0.00262 -1.02830 D14 0.01369 0.00044 0.00000 0.00814 0.00804 0.02173 D15 -2.12233 0.00018 0.00000 0.00342 0.00352 -2.11881 D16 2.12596 0.00019 0.00000 -0.00164 -0.00186 2.12410 D17 -0.95509 -0.00014 0.00000 -0.00553 -0.00567 -0.96076 D18 1.16864 -0.00019 0.00000 -0.00833 -0.00834 1.16031 D19 -3.08439 -0.00086 0.00000 -0.01391 -0.01394 -3.09834 D20 -3.11791 0.00020 0.00000 0.00002 -0.00013 -3.11804 D21 -0.99417 0.00015 0.00000 -0.00278 -0.00280 -0.99697 D22 1.03597 -0.00052 0.00000 -0.00835 -0.00840 1.02757 D23 1.03875 0.00120 0.00000 0.01524 0.01516 1.05391 D24 -3.12070 0.00115 0.00000 0.01244 0.01249 -3.10820 D25 -1.09055 0.00048 0.00000 0.00686 0.00689 -1.08366 D26 3.00629 -0.00025 0.00000 0.01846 0.01868 3.02497 D27 -1.25114 0.00280 0.00000 0.07076 0.07027 -1.18088 D28 0.97643 -0.00050 0.00000 -0.00039 -0.00025 0.97618 D29 -1.13435 -0.00105 0.00000 0.00658 0.00674 -1.12761 D30 0.89141 0.00201 0.00000 0.05888 0.05832 0.94973 D31 3.11898 -0.00130 0.00000 -0.01227 -0.01219 3.10679 D32 0.99432 -0.00199 0.00000 -0.00061 -0.00045 0.99387 D33 3.02008 0.00106 0.00000 0.05169 0.05113 3.07121 D34 -1.03554 -0.00224 0.00000 -0.01947 -0.01938 -1.05492 D35 3.08439 0.00086 0.00000 0.01391 0.01394 3.09834 D36 -1.16864 0.00019 0.00000 0.00833 0.00834 -1.16031 D37 0.95509 0.00014 0.00000 0.00553 0.00567 0.96076 D38 -1.03597 0.00052 0.00000 0.00835 0.00840 -1.02757 D39 0.99417 -0.00015 0.00000 0.00278 0.00280 0.99697 D40 3.11791 -0.00020 0.00000 -0.00002 0.00013 3.11804 D41 1.09055 -0.00048 0.00000 -0.00686 -0.00689 1.08366 D42 3.12070 -0.00115 0.00000 -0.01244 -0.01249 3.10820 D43 -1.03875 -0.00120 0.00000 -0.01524 -0.01516 -1.05391 D44 -3.00629 0.00025 0.00000 -0.01846 -0.01868 -3.02497 D45 -0.97643 0.00050 0.00000 0.00039 0.00025 -0.97618 D46 1.25114 -0.00280 0.00000 -0.07076 -0.07027 1.18088 D47 1.13435 0.00105 0.00000 -0.00658 -0.00674 1.12761 D48 -3.11898 0.00130 0.00000 0.01227 0.01219 -3.10679 D49 -0.89141 -0.00201 0.00000 -0.05888 -0.05832 -0.94973 D50 -0.99432 0.00199 0.00000 0.00061 0.00045 -0.99387 D51 1.03554 0.00224 0.00000 0.01947 0.01938 1.05492 D52 -3.02008 -0.00106 0.00000 -0.05169 -0.05113 -3.07121 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11315 0.00124 0.00000 0.01679 0.01683 -2.09632 D55 2.11181 0.00003 0.00000 0.00039 0.00031 2.11213 D56 -2.11181 -0.00003 0.00000 -0.00039 -0.00031 -2.11213 D57 2.05822 0.00121 0.00000 0.01641 0.01652 2.07474 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11315 -0.00124 0.00000 -0.01679 -0.01683 2.09632 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05822 -0.00121 0.00000 -0.01641 -0.01652 -2.07474 D62 2.33022 0.00478 0.00000 0.04378 0.04421 2.37443 D63 -1.75102 -0.00344 0.00000 -0.02887 -0.02900 -1.78002 D64 0.32199 0.00048 0.00000 -0.00141 -0.00122 0.32077 D65 1.88087 0.00144 0.00000 0.01814 0.01821 1.89909 D66 -0.19590 0.00027 0.00000 0.00329 0.00315 -0.19275 D67 -2.29505 0.00108 0.00000 0.01868 0.01952 -2.27553 D68 -0.32199 -0.00048 0.00000 0.00141 0.00122 -0.32077 D69 -2.33022 -0.00478 0.00000 -0.04378 -0.04421 -2.37443 D70 1.75102 0.00344 0.00000 0.02887 0.02900 1.78002 D71 -1.88087 -0.00144 0.00000 -0.01814 -0.01821 -1.89909 D72 2.29505 -0.00108 0.00000 -0.01868 -0.01952 2.27553 D73 0.19590 -0.00027 0.00000 -0.00329 -0.00315 0.19275 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10071 0.00324 0.00000 0.04079 0.04062 2.14133 D76 -2.20464 0.00444 0.00000 0.07608 0.07575 -2.12889 D77 -2.10071 -0.00324 0.00000 -0.04079 -0.04062 -2.14133 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.97783 0.00120 0.00000 0.03530 0.03513 2.01296 D80 2.20464 -0.00444 0.00000 -0.07608 -0.07575 2.12889 D81 -1.97783 -0.00120 0.00000 -0.03530 -0.03513 -2.01296 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013085 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.133753 0.001800 NO RMS Displacement 0.023921 0.001200 NO Predicted change in Energy=-4.217732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022012 0.668297 -0.665223 2 6 0 -2.022012 -0.668296 -0.665223 3 6 0 -0.793834 -1.291931 -0.025493 4 6 0 -0.793834 1.291932 -0.025493 5 1 0 -2.819210 1.286827 -1.069116 6 1 0 -2.819210 -1.286827 -1.069116 7 1 0 -0.819665 -2.384881 -0.051389 8 1 0 -0.819664 2.384881 -0.051389 9 6 0 -0.697418 0.776679 1.434593 10 1 0 0.207777 1.180680 1.900556 11 1 0 -1.545324 1.170938 2.004107 12 6 0 -0.697418 -0.776679 1.434593 13 1 0 -1.545324 -1.170938 2.004107 14 1 0 0.207777 -1.180680 1.900556 15 8 0 1.696071 1.151169 -0.250601 16 6 0 2.312446 0.000000 0.310081 17 1 0 3.369496 0.000000 0.030818 18 1 0 2.189878 0.000000 1.400465 19 8 0 1.696070 -1.151169 -0.250601 20 6 0 0.431601 -0.774700 -0.821573 21 1 0 0.413372 -1.189672 -1.833081 22 6 0 0.431601 0.774700 -0.821573 23 1 0 0.413372 1.189672 -1.833081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336593 0.000000 3 C 2.400035 1.518748 0.000000 4 C 1.518748 2.400035 2.583863 0.000000 5 H 1.086846 2.149689 3.441118 2.278447 0.000000 6 H 2.149689 1.086846 2.278447 3.441118 2.573654 7 H 3.338312 2.183826 1.093561 3.676994 4.302951 8 H 2.183826 3.338312 3.676994 1.093561 2.497934 9 C 2.485061 2.872583 2.533830 1.551333 3.321267 10 H 3.437691 3.869612 3.290395 2.173767 4.241800 11 H 2.757754 3.276483 3.278680 2.167638 3.328801 12 C 2.872583 2.485061 1.551333 2.533830 3.876677 13 H 3.276483 2.757754 2.167638 3.278680 4.136194 14 H 3.869612 3.437691 2.173767 3.290395 4.906138 15 O 3.772163 4.160109 3.495574 2.504020 4.590875 16 C 4.492813 4.492813 3.380928 3.380928 5.467358 17 H 5.477176 5.477176 4.359539 4.359539 6.416063 18 H 4.738534 4.738534 3.550350 3.550350 5.731119 19 O 4.160109 3.772163 2.504020 3.495574 5.196302 20 C 2.850772 2.460891 1.550150 2.531087 3.857323 21 H 3.278267 2.750786 2.176047 3.298951 4.143221 22 C 2.460891 2.850772 2.531087 1.550150 3.300201 23 H 2.750786 3.278267 3.298951 2.176047 3.323051 6 7 8 9 10 6 H 0.000000 7 H 2.497934 0.000000 8 H 4.302951 4.769762 0.000000 9 C 3.876677 3.495504 2.193035 0.000000 10 H 4.906138 4.192726 2.513130 1.095315 0.000000 11 H 4.136194 4.170791 2.495056 1.094866 1.756184 12 C 3.321267 2.193035 3.495504 1.553358 2.206298 13 H 3.328801 2.495056 4.170791 2.199205 2.934995 14 H 4.241800 2.513130 4.192726 2.206298 2.361361 15 O 5.196302 4.344221 2.809031 2.951086 2.615982 16 C 5.467358 3.953281 3.953281 3.305607 2.890198 17 H 6.416063 4.821150 4.821150 4.371911 3.858289 18 H 5.731119 4.105227 4.105227 2.990129 2.360683 19 O 4.590875 2.809031 4.344221 3.505034 3.504285 20 C 3.300201 2.179801 3.484508 2.961713 3.359106 21 H 3.323051 2.474536 4.179981 3.972164 4.427289 22 C 3.857323 3.484508 2.179801 2.522890 2.761322 23 H 4.143221 4.179981 2.474536 3.475933 3.739304 11 12 13 14 15 11 H 0.000000 12 C 2.199205 0.000000 13 H 2.341877 1.094866 0.000000 14 H 2.934995 1.095315 1.756184 0.000000 15 O 3.948511 3.505034 4.580669 3.504285 0.000000 16 C 4.373009 3.305607 4.373009 2.890198 1.421081 17 H 5.424060 4.371911 5.424060 3.858289 2.050546 18 H 3.960709 2.990129 3.960709 2.360683 2.072451 19 O 4.580669 2.951086 3.948511 2.615982 2.302337 20 C 3.959572 2.522890 3.471269 2.761322 2.373576 21 H 4.912534 3.475933 4.308231 3.739304 3.103078 22 C 3.471269 2.961713 3.959572 3.359106 1.437575 23 H 4.308231 3.972164 4.912534 4.427289 2.037410 16 17 18 19 20 16 C 0.000000 17 H 1.093318 0.000000 18 H 1.097251 1.807603 0.000000 19 O 1.421081 2.050546 2.072451 0.000000 20 C 2.327741 3.155624 2.937542 1.437575 0.000000 21 H 3.100797 3.691627 3.876482 2.037410 1.093473 22 C 2.327741 3.155624 2.937542 2.373576 1.549399 23 H 3.100797 3.691627 3.876482 3.103078 2.209579 21 22 23 21 H 0.000000 22 C 2.209579 0.000000 23 H 2.379345 1.093473 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668296 -2.027684 -0.668296 2 6 0 0.668296 -2.027684 0.668296 3 6 0 0.028565 -0.799507 1.291931 4 6 0 0.028565 -0.799507 -1.291931 5 1 0 1.072189 -2.824882 -1.286827 6 1 0 1.072189 -2.824882 1.286827 7 1 0 0.054462 -0.825337 2.384881 8 1 0 0.054462 -0.825337 -2.384881 9 6 0 -1.431521 -0.703090 -0.776679 10 1 0 -1.897483 0.202105 -1.180680 11 1 0 -2.001035 -1.550996 -1.170938 12 6 0 -1.431521 -0.703090 0.776679 13 1 0 -2.001035 -1.550996 1.170938 14 1 0 -1.897483 0.202105 1.180680 15 8 0 0.253674 1.690398 -1.151169 16 6 0 -0.307008 2.306774 0.000000 17 1 0 -0.027746 3.363824 0.000000 18 1 0 -1.397392 2.184206 0.000000 19 8 0 0.253674 1.690398 1.151169 20 6 0 0.824646 0.425929 0.774700 21 1 0 1.836154 0.407700 1.189672 22 6 0 0.824646 0.425929 -0.774700 23 1 0 1.836154 0.407700 -1.189672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132055 1.1749537 1.0760684 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 675.8582306569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 5.15D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\exo Attempt 1 (ITRC KEEPS FAILING)\Opt To minimum and TS\TS\(Good) Q2 Product Opt B3LYP 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000142 Ang= -0.02 deg. Initial guess 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") 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 symmetry-blocked form, NReq=241976939. 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) = -500.584501029 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002327854 0.003876199 0.000505618 2 6 0.002327853 -0.003876199 0.000505618 3 6 -0.000825650 -0.000360611 -0.001048285 4 6 -0.000825650 0.000360611 -0.001048285 5 1 -0.000589335 -0.000878470 -0.000155442 6 1 -0.000589335 0.000878470 -0.000155442 7 1 0.000140915 -0.000328663 0.000212146 8 1 0.000140915 0.000328663 0.000212146 9 6 -0.000472260 0.000855711 0.001456595 10 1 0.000185044 -0.000445149 -0.000573469 11 1 -0.000095677 -0.000523723 0.000124879 12 6 -0.000472261 -0.000855711 0.001456595 13 1 -0.000095677 0.000523723 0.000124879 14 1 0.000185044 0.000445149 -0.000573469 15 8 -0.002407074 -0.005048963 0.000417522 16 6 -0.008415252 0.000000001 -0.007936594 17 1 0.002140523 0.000000000 0.001958262 18 1 0.001886203 0.000000000 0.002511054 19 8 -0.002407073 0.005048963 0.000417522 20 6 0.004596244 -0.002817612 0.001436154 21 1 -0.000665797 0.000473785 -0.000642080 22 6 0.004596244 0.002817611 0.001436154 23 1 -0.000665797 -0.000473785 -0.000642080 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415252 RMS 0.002203907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005123521 RMS 0.000931722 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6823D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05197 0.05457 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08429 0.08832 0.09163 0.10046 0.10241 Eigenvalues --- 0.11750 0.12066 0.12163 0.15552 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23703 0.24187 Eigenvalues --- 0.25245 0.25770 0.27135 0.27755 0.27793 Eigenvalues --- 0.29956 0.32053 0.32907 0.32929 0.32949 Eigenvalues --- 0.33111 0.33159 0.33250 0.33287 0.33746 Eigenvalues --- 0.34364 0.35006 0.36123 0.36215 0.36263 Eigenvalues --- 0.39356 0.39438 0.51660 RFO step: Lambda=-5.93214172D-04 EMin= 3.65376424D-03 Quartic linear search produced a step of 0.10662. Iteration 1 RMS(Cart)= 0.00896645 RMS(Int)= 0.00009070 Iteration 2 RMS(Cart)= 0.00007476 RMS(Int)= 0.00004044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004044 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R2 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R5 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R6 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R7 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R8 2.92936 -0.00014 -0.00074 -0.00006 -0.00079 2.92857 R9 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R10 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R11 2.92936 -0.00014 -0.00074 -0.00006 -0.00079 2.92857 R12 2.06985 -0.00026 -0.00191 -0.00029 -0.00219 2.06765 R13 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R14 2.93542 0.00056 0.00185 0.00093 0.00274 2.93816 R15 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R16 2.06985 -0.00026 -0.00191 -0.00029 -0.00219 2.06765 R17 2.68545 -0.00401 -0.00352 -0.01163 -0.01512 2.67034 R18 2.71662 -0.00512 -0.00128 -0.01363 -0.01492 2.70170 R19 2.06607 0.00157 -0.00123 0.00550 0.00427 2.07034 R20 2.07350 0.00228 -0.00038 0.00758 0.00720 2.08071 R21 2.68545 -0.00401 -0.00352 -0.01163 -0.01512 2.67034 R22 2.71662 -0.00512 -0.00128 -0.01363 -0.01492 2.70170 R23 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06591 R24 2.92794 0.00059 -0.00163 0.00651 0.00488 2.93282 R25 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06591 A1 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A2 2.17621 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A3 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A4 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A5 2.17621 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A6 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A7 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A8 1.88633 0.00005 0.00135 -0.00060 0.00074 1.88707 A9 1.86080 -0.00064 0.00162 -0.00657 -0.00496 1.85584 A10 1.93447 -0.00006 0.00033 -0.00010 0.00021 1.93467 A11 1.91770 0.00024 -0.00107 0.00241 0.00134 1.91904 A12 1.90011 0.00007 -0.00078 0.00004 -0.00073 1.89937 A13 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A14 1.88633 0.00005 0.00135 -0.00060 0.00074 1.88707 A15 1.86080 -0.00064 0.00162 -0.00657 -0.00496 1.85584 A16 1.93447 -0.00006 0.00033 -0.00010 0.00021 1.93467 A17 1.91770 0.00024 -0.00107 0.00241 0.00134 1.91904 A18 1.90011 0.00007 -0.00078 0.00004 -0.00073 1.89937 A19 1.90630 -0.00025 -0.00006 -0.00455 -0.00461 1.90169 A20 1.89847 0.00036 -0.00140 0.00611 0.00472 1.90318 A21 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A22 1.86075 0.00028 0.00018 0.00471 0.00489 1.86564 A23 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A24 1.93917 -0.00031 0.00105 -0.00282 -0.00178 1.93739 A25 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A26 1.89847 0.00036 -0.00140 0.00611 0.00472 1.90318 A27 1.90630 -0.00025 -0.00006 -0.00455 -0.00461 1.90169 A28 1.93917 -0.00031 0.00105 -0.00282 -0.00178 1.93739 A29 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A30 1.86075 0.00028 0.00018 0.00471 0.00489 1.86564 A31 1.90295 -0.00003 -0.00082 -0.00117 -0.00196 1.90098 A32 1.89502 0.00030 0.00228 0.00483 0.00697 1.90199 A33 1.92157 0.00034 0.00103 0.00508 0.00606 1.92763 A34 1.88853 0.00106 0.00190 0.00312 0.00494 1.89347 A35 1.94102 -0.00226 -0.00804 -0.02229 -0.03030 1.91072 A36 1.89502 0.00030 0.00228 0.00483 0.00697 1.90199 A37 1.92157 0.00034 0.00103 0.00508 0.00606 1.92763 A38 1.90295 -0.00003 -0.00082 -0.00117 -0.00196 1.90098 A39 1.98667 -0.00027 0.00385 -0.00715 -0.00331 1.98336 A40 1.91267 0.00002 -0.00409 0.00249 -0.00177 1.91089 A41 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A42 1.85739 0.00069 0.00457 0.00828 0.01293 1.87032 A43 1.83576 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A44 1.96005 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 A45 1.98667 -0.00027 0.00385 -0.00715 -0.00331 1.98336 A46 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A47 1.91267 0.00002 -0.00409 0.00249 -0.00177 1.91089 A48 1.83576 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A49 1.85739 0.00069 0.00457 0.00828 0.01293 1.87032 A50 1.96005 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13033 -0.00015 0.00056 -0.00624 -0.00565 3.12468 D3 -3.13033 0.00015 -0.00056 0.00624 0.00565 -3.12468 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13068 0.00010 -0.00134 0.00196 0.00065 3.13133 D6 -1.01197 0.00027 -0.00085 0.00432 0.00346 -1.00851 D7 1.02830 0.00004 -0.00028 0.00067 0.00043 1.02873 D8 -0.02173 -0.00006 -0.00086 -0.00411 -0.00498 -0.02671 D9 2.11881 0.00011 -0.00038 -0.00176 -0.00216 2.11665 D10 -2.12410 -0.00012 0.00020 -0.00541 -0.00520 -2.12930 D11 -3.13068 -0.00010 0.00134 -0.00196 -0.00065 -3.13133 D12 1.01197 -0.00027 0.00085 -0.00432 -0.00346 1.00851 D13 -1.02830 -0.00004 0.00028 -0.00067 -0.00043 -1.02873 D14 0.02173 0.00006 0.00086 0.00411 0.00498 0.02671 D15 -2.11881 -0.00011 0.00038 0.00176 0.00216 -2.11665 D16 2.12410 0.00012 -0.00020 0.00541 0.00520 2.12930 D17 -0.96076 0.00027 -0.00060 0.00468 0.00407 -0.95670 D18 1.16031 0.00019 -0.00089 0.00636 0.00548 1.16578 D19 -3.09834 0.00058 -0.00149 0.01287 0.01138 -3.08696 D20 -3.11804 -0.00013 -0.00001 -0.00042 -0.00045 -3.11849 D21 -0.99697 -0.00021 -0.00030 0.00125 0.00096 -0.99601 D22 1.02757 0.00018 -0.00090 0.00776 0.00686 1.03443 D23 1.05391 -0.00043 0.00162 -0.00337 -0.00176 1.05215 D24 -3.10820 -0.00051 0.00133 -0.00169 -0.00035 -3.10856 D25 -1.08366 -0.00012 0.00073 0.00482 0.00555 -1.07812 D26 3.02497 -0.00057 0.00199 -0.00703 -0.00502 3.01994 D27 -1.18088 0.00015 0.00749 0.00060 0.00803 -1.17284 D28 0.97618 0.00008 -0.00003 -0.00050 -0.00050 0.97568 D29 -1.12761 -0.00043 0.00072 -0.00426 -0.00354 -1.13115 D30 0.94973 0.00029 0.00622 0.00336 0.00952 0.95925 D31 3.10679 0.00023 -0.00130 0.00227 0.00099 3.10777 D32 0.99387 -0.00032 -0.00005 -0.00287 -0.00292 0.99095 D33 3.07121 0.00040 0.00545 0.00476 0.01014 3.08135 D34 -1.05492 0.00034 -0.00207 0.00367 0.00161 -1.05331 D35 3.09834 -0.00058 0.00149 -0.01287 -0.01138 3.08696 D36 -1.16031 -0.00019 0.00089 -0.00636 -0.00548 -1.16578 D37 0.96076 -0.00027 0.00060 -0.00468 -0.00407 0.95670 D38 -1.02757 -0.00018 0.00090 -0.00776 -0.00686 -1.03443 D39 0.99697 0.00021 0.00030 -0.00125 -0.00096 0.99601 D40 3.11804 0.00013 0.00001 0.00042 0.00045 3.11849 D41 1.08366 0.00012 -0.00073 -0.00482 -0.00555 1.07812 D42 3.10820 0.00051 -0.00133 0.00169 0.00035 3.10856 D43 -1.05391 0.00043 -0.00162 0.00337 0.00176 -1.05215 D44 -3.02497 0.00057 -0.00199 0.00703 0.00502 -3.01994 D45 -0.97618 -0.00008 0.00003 0.00050 0.00050 -0.97568 D46 1.18088 -0.00015 -0.00749 -0.00060 -0.00803 1.17284 D47 1.12761 0.00043 -0.00072 0.00426 0.00354 1.13115 D48 -3.10679 -0.00023 0.00130 -0.00227 -0.00099 -3.10777 D49 -0.94973 -0.00029 -0.00622 -0.00336 -0.00952 -0.95925 D50 -0.99387 0.00032 0.00005 0.00287 0.00292 -0.99095 D51 1.05492 -0.00034 0.00207 -0.00367 -0.00161 1.05331 D52 -3.07121 -0.00040 -0.00545 -0.00476 -0.01014 -3.08135 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09632 -0.00033 0.00179 -0.00723 -0.00543 -2.10174 D55 2.11213 -0.00036 0.00003 -0.00775 -0.00772 2.10441 D56 -2.11213 0.00036 -0.00003 0.00775 0.00772 -2.10441 D57 2.07474 0.00003 0.00176 0.00052 0.00229 2.07703 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09632 0.00033 -0.00179 0.00723 0.00543 2.10174 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07474 -0.00003 -0.00176 -0.00052 -0.00229 -2.07703 D62 2.37443 0.00137 0.00471 0.02230 0.02710 2.40153 D63 -1.78002 -0.00101 -0.00309 0.00105 -0.00208 -1.78210 D64 0.32077 0.00026 -0.00013 0.01220 0.01212 0.33289 D65 1.89909 -0.00016 0.00194 -0.01027 -0.00829 1.89079 D66 -0.19275 0.00002 0.00034 -0.00661 -0.00627 -0.19902 D67 -2.27553 0.00018 0.00208 -0.00578 -0.00358 -2.27911 D68 -0.32077 -0.00026 0.00013 -0.01220 -0.01212 -0.33289 D69 -2.37443 -0.00137 -0.00471 -0.02230 -0.02710 -2.40153 D70 1.78002 0.00101 0.00309 -0.00105 0.00208 1.78210 D71 -1.89909 0.00016 -0.00194 0.01027 0.00829 -1.89079 D72 2.27553 -0.00018 -0.00208 0.00578 0.00358 2.27911 D73 0.19275 -0.00002 -0.00034 0.00661 0.00627 0.19902 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.14133 -0.00049 0.00433 -0.00912 -0.00481 2.13653 D76 -2.12889 -0.00008 0.00808 -0.00228 0.00575 -2.12314 D77 -2.14133 0.00049 -0.00433 0.00912 0.00481 -2.13653 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.01296 0.00041 0.00375 0.00684 0.01056 2.02352 D80 2.12889 0.00008 -0.00808 0.00228 -0.00575 2.12314 D81 -2.01296 -0.00041 -0.00375 -0.00684 -0.01056 -2.02352 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005124 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059648 0.001800 NO RMS Displacement 0.008981 0.001200 NO Predicted change in Energy=-3.418092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014148 0.669436 -0.666262 2 6 0 -2.014148 -0.669436 -0.666262 3 6 0 -0.790782 -1.294978 -0.026744 4 6 0 -0.790782 1.294979 -0.026744 5 1 0 -2.819452 1.278585 -1.070049 6 1 0 -2.819452 -1.278585 -1.070049 7 1 0 -0.816128 -2.387511 -0.051686 8 1 0 -0.816128 2.387511 -0.051686 9 6 0 -0.691508 0.777405 1.434819 10 1 0 0.218618 1.176820 1.892325 11 1 0 -1.535237 1.169576 2.010517 12 6 0 -0.691508 -0.777405 1.434819 13 1 0 -1.535237 -1.169576 2.010517 14 1 0 0.218617 -1.176820 1.892325 15 8 0 1.688899 1.146733 -0.253917 16 6 0 2.291739 0.000000 0.310342 17 1 0 3.358888 0.000000 0.062383 18 1 0 2.169097 0.000000 1.404554 19 8 0 1.688899 -1.146733 -0.253917 20 6 0 0.431844 -0.775992 -0.825185 21 1 0 0.405301 -1.184209 -1.838994 22 6 0 0.431844 0.775992 -0.825185 23 1 0 0.405301 1.184209 -1.838994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338872 0.000000 3 C 2.400944 1.515556 0.000000 4 C 1.515556 2.400944 2.589957 0.000000 5 H 1.087484 2.146239 3.439072 2.281284 0.000000 6 H 2.146239 1.087484 2.281284 3.439072 2.557170 7 H 3.340341 2.182828 1.093111 3.682661 4.300073 8 H 2.182828 3.340341 3.682661 1.093111 2.506010 9 C 2.485071 2.873546 2.537872 1.553675 3.324709 10 H 3.433518 3.865265 3.288085 2.171561 4.244512 11 H 2.764895 3.282753 3.283089 2.172642 3.339308 12 C 2.873546 2.485071 1.553675 2.537872 3.876803 13 H 3.282753 2.764895 2.172642 3.283089 4.139153 14 H 3.865265 3.433518 2.171561 3.288085 4.902503 15 O 3.756381 4.145003 3.487460 2.494474 4.583523 16 C 4.465710 4.465710 3.360437 3.360437 5.446516 17 H 5.463386 5.463386 4.347951 4.347951 6.410075 18 H 4.715503 4.715503 3.533620 3.533620 5.713498 19 O 4.145003 3.756381 2.494474 3.487460 5.183962 20 C 2.845593 2.453465 1.549732 2.534017 3.853852 21 H 3.265736 2.737521 2.174197 3.295639 4.129850 22 C 2.453465 2.845593 2.534017 1.549732 3.299013 23 H 2.737521 3.265736 3.295639 2.174197 3.316506 6 7 8 9 10 6 H 0.000000 7 H 2.506010 0.000000 8 H 4.300073 4.775022 0.000000 9 C 3.876803 3.498845 2.194919 0.000000 10 H 4.902503 4.189789 2.513095 1.094154 0.000000 11 H 4.139153 4.174046 2.500633 1.094122 1.757847 12 C 3.324709 2.194919 3.498845 1.554809 2.203778 13 H 3.339308 2.500633 4.174046 2.198645 2.931817 14 H 4.244512 2.513095 4.189789 2.203778 2.353641 15 O 5.183962 4.336696 2.802782 2.941865 2.601727 16 C 5.446516 3.935748 3.935748 3.281550 2.861015 17 H 6.410075 4.810819 4.810819 4.346682 3.820326 18 H 5.713498 4.090527 4.090527 2.964513 2.329635 19 O 4.583523 2.802782 4.336696 3.495779 3.488120 20 C 3.299013 2.180075 3.487619 2.963542 3.353178 21 H 3.316506 2.476750 4.176546 3.970991 4.419508 22 C 3.853852 3.487619 2.180075 2.523795 2.755175 23 H 4.129850 4.176546 2.476750 3.476540 3.735993 11 12 13 14 15 11 H 0.000000 12 C 2.198645 0.000000 13 H 2.339151 1.094122 0.000000 14 H 2.931817 1.094154 1.757847 0.000000 15 O 3.939953 3.495779 4.570339 3.488120 0.000000 16 C 4.347902 3.281550 4.347902 2.861015 1.413083 17 H 5.395886 4.346682 5.395886 3.820326 2.050343 18 H 3.931563 2.964513 3.931563 2.329635 2.072706 19 O 4.570339 2.941865 3.939953 2.601727 2.293466 20 C 3.961798 2.523795 3.473546 2.755175 2.367151 21 H 4.911692 3.476540 4.310990 3.735993 3.097319 22 C 3.473546 2.963542 3.961798 3.353178 1.429679 23 H 4.310990 3.970991 4.911692 4.419508 2.039975 16 17 18 19 20 16 C 0.000000 17 H 1.095577 0.000000 18 H 1.101063 1.793607 0.000000 19 O 1.413083 2.050343 2.072706 0.000000 20 C 2.313179 3.155554 2.931202 1.429679 0.000000 21 H 3.095262 3.706921 3.877361 2.039975 1.093231 22 C 2.313179 3.155554 2.931202 2.367151 1.551984 23 H 3.095262 3.706921 3.877361 3.097319 2.207012 21 22 23 21 H 0.000000 22 C 2.207012 0.000000 23 H 2.368419 1.093231 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665999 -2.020106 -0.669436 2 6 0 0.665999 -2.020106 0.669436 3 6 0 0.027749 -0.796078 1.294979 4 6 0 0.027749 -0.796078 -1.294979 5 1 0 1.068951 -2.825829 -1.278585 6 1 0 1.068951 -2.825829 1.278585 7 1 0 0.052665 -0.821450 2.387511 8 1 0 0.052665 -0.821450 -2.387511 9 6 0 -1.433710 -0.695289 -0.777405 10 1 0 -1.890272 0.215310 -1.176820 11 1 0 -2.010282 -1.538421 -1.169576 12 6 0 -1.433710 -0.695289 0.777405 13 1 0 -2.010282 -1.538421 1.169576 14 1 0 -1.890272 0.215310 1.176820 15 8 0 0.257492 1.683366 -1.146733 16 6 0 -0.306142 2.286791 0.000000 17 1 0 -0.057076 3.353682 0.000000 18 1 0 -1.400480 2.165283 0.000000 19 8 0 0.257492 1.683366 1.146733 20 6 0 0.827457 0.425720 0.775992 21 1 0 1.841238 0.398126 1.184209 22 6 0 0.827457 0.425720 -0.775992 23 1 0 1.841238 0.398126 -1.184209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116062 1.1830233 1.0837299 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 677.1229282720 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 5.10D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\exo Attempt 1 (ITRC KEEPS FAILING)\Opt To minimum and TS\TS\(Good) Q2 Product Opt B3LYP 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000689 Ang= 0.08 deg. Initial guess 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") 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 symmetry-blocked form, NReq=241976939. 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) = -500.584850409 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000030224 0.001066232 0.000233247 2 6 -0.000030224 -0.001066232 0.000233247 3 6 -0.001109642 0.000594668 -0.000407427 4 6 -0.001109642 -0.000594668 -0.000407427 5 1 0.000189447 -0.000433972 0.000045116 6 1 0.000189447 0.000433972 0.000045116 7 1 0.000148631 -0.000604992 0.000172763 8 1 0.000148631 0.000604992 0.000172763 9 6 -0.000144257 -0.000259865 -0.000118903 10 1 0.000333716 0.000114634 0.000194584 11 1 -0.000317128 -0.000007746 0.000062068 12 6 -0.000144257 0.000259865 -0.000118903 13 1 -0.000317128 0.000007746 0.000062068 14 1 0.000333716 -0.000114634 0.000194584 15 8 -0.000555820 -0.001251698 -0.000665627 16 6 0.000282999 0.000000000 -0.000574919 17 1 0.000830176 0.000000000 0.000008633 18 1 -0.000040018 0.000000000 0.000822356 19 8 -0.000555820 0.001251698 -0.000665627 20 6 0.000811856 -0.001282743 0.000977798 21 1 0.000136843 -0.000280478 -0.000621654 22 6 0.000811856 0.001282743 0.000977798 23 1 0.000136843 0.000280478 -0.000621654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282743 RMS 0.000562312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836923 RMS 0.000282100 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 2.5551D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02798 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06884 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08456 0.08771 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12031 0.12238 0.14978 0.15985 Eigenvalues --- 0.16309 0.19024 0.20778 0.23682 0.24181 Eigenvalues --- 0.25475 0.25780 0.27278 0.27761 0.27805 Eigenvalues --- 0.30070 0.32623 0.32907 0.32944 0.32949 Eigenvalues --- 0.33114 0.33159 0.33254 0.33287 0.33741 Eigenvalues --- 0.34293 0.35733 0.36086 0.36215 0.36752 Eigenvalues --- 0.38149 0.39336 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64272858D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02898 -0.02898 Iteration 1 RMS(Cart)= 0.00480854 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 8.86D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R2 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R4 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R5 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R8 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R11 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R13 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R14 2.93816 -0.00004 0.00008 -0.00016 -0.00008 2.93808 R15 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R16 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R17 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 R18 2.70170 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 R19 2.07034 0.00081 0.00012 0.00255 0.00268 2.07302 R20 2.08071 0.00082 0.00021 0.00281 0.00301 2.08372 R21 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 R22 2.70170 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 R23 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R24 2.93282 0.00084 0.00014 0.00311 0.00325 2.93607 R25 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A3 2.12144 0.00023 0.00025 0.00222 0.00246 2.12390 A4 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A5 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A6 2.12144 0.00023 0.00025 0.00222 0.00246 2.12390 A7 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A8 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A9 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A10 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A11 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A12 1.89937 0.00022 -0.00002 0.00139 0.00137 1.90074 A13 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A14 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A15 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A16 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A17 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A18 1.89937 0.00022 -0.00002 0.00139 0.00137 1.90074 A19 1.90169 0.00002 -0.00013 0.00080 0.00067 1.90236 A20 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A21 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A22 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A23 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A24 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A25 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A26 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A27 1.90169 0.00002 -0.00013 0.00080 0.00067 1.90236 A28 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A29 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A30 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A31 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 A32 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A33 1.92763 0.00015 0.00018 0.00036 0.00053 1.92816 A34 1.89347 -0.00081 0.00014 -0.00300 -0.00286 1.89061 A35 1.91072 -0.00014 -0.00088 -0.00279 -0.00367 1.90705 A36 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A37 1.92763 0.00015 0.00018 0.00036 0.00053 1.92816 A38 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 A39 1.98336 0.00070 -0.00010 0.00578 0.00568 1.98904 A40 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A41 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A42 1.87032 -0.00020 0.00037 -0.00149 -0.00111 1.86921 A43 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83131 A44 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A45 1.98336 0.00070 -0.00010 0.00578 0.00568 1.98904 A46 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A47 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A48 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83131 A49 1.87032 -0.00020 0.00037 -0.00149 -0.00111 1.86921 A50 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12468 -0.00002 -0.00016 0.00131 0.00114 3.12583 D3 -3.12468 0.00002 0.00016 -0.00131 -0.00114 -3.12583 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13133 0.00011 0.00002 0.00118 0.00120 3.13253 D6 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D7 1.02873 0.00012 0.00001 0.00033 0.00034 1.02907 D8 -0.02671 0.00008 -0.00014 0.00240 0.00226 -0.02444 D9 2.11665 -0.00007 -0.00006 0.00070 0.00064 2.11729 D10 -2.12930 0.00009 -0.00015 0.00155 0.00140 -2.12791 D11 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13253 D12 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D13 -1.02873 -0.00012 -0.00001 -0.00033 -0.00034 -1.02907 D14 0.02671 -0.00008 0.00014 -0.00240 -0.00226 0.02444 D15 -2.11665 0.00007 0.00006 -0.00070 -0.00064 -2.11729 D16 2.12930 -0.00009 0.00015 -0.00155 -0.00140 2.12791 D17 -0.95670 -0.00004 0.00012 -0.00040 -0.00029 -0.95698 D18 1.16578 -0.00009 0.00016 -0.00266 -0.00250 1.16328 D19 -3.08696 -0.00004 0.00033 -0.00153 -0.00120 -3.08816 D20 -3.11849 -0.00002 -0.00001 -0.00083 -0.00084 -3.11934 D21 -0.99601 -0.00006 0.00003 -0.00309 -0.00306 -0.99907 D22 1.03443 -0.00001 0.00020 -0.00195 -0.00175 1.03267 D23 1.05215 0.00000 -0.00005 -0.00045 -0.00050 1.05165 D24 -3.10856 -0.00005 -0.00001 -0.00270 -0.00272 -3.11127 D25 -1.07812 0.00000 0.00016 -0.00157 -0.00141 -1.07953 D26 3.01994 -0.00018 -0.00015 0.00088 0.00073 3.02068 D27 -1.17284 -0.00005 0.00023 0.00216 0.00239 -1.17045 D28 0.97568 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D29 -1.13115 -0.00004 -0.00010 0.00317 0.00307 -1.12808 D30 0.95925 0.00010 0.00028 0.00446 0.00473 0.96398 D31 3.10777 0.00013 0.00003 0.00208 0.00210 3.10988 D32 0.99095 -0.00002 -0.00008 0.00209 0.00200 0.99295 D33 3.08135 0.00012 0.00029 0.00337 0.00366 3.08501 D34 -1.05331 0.00015 0.00005 0.00099 0.00103 -1.05228 D35 3.08696 0.00004 -0.00033 0.00153 0.00120 3.08816 D36 -1.16578 0.00009 -0.00016 0.00266 0.00250 -1.16328 D37 0.95670 0.00004 -0.00012 0.00040 0.00029 0.95698 D38 -1.03443 0.00001 -0.00020 0.00195 0.00175 -1.03267 D39 0.99601 0.00006 -0.00003 0.00309 0.00306 0.99907 D40 3.11849 0.00002 0.00001 0.00083 0.00084 3.11934 D41 1.07812 0.00000 -0.00016 0.00157 0.00141 1.07953 D42 3.10856 0.00005 0.00001 0.00270 0.00272 3.11127 D43 -1.05215 0.00000 0.00005 0.00045 0.00050 -1.05165 D44 -3.01994 0.00018 0.00015 -0.00088 -0.00073 -3.02068 D45 -0.97568 0.00001 0.00001 0.00022 0.00024 -0.97545 D46 1.17284 0.00005 -0.00023 -0.00216 -0.00239 1.17045 D47 1.13115 0.00004 0.00010 -0.00317 -0.00307 1.12808 D48 -3.10777 -0.00013 -0.00003 -0.00208 -0.00210 -3.10988 D49 -0.95925 -0.00010 -0.00028 -0.00446 -0.00473 -0.96398 D50 -0.99095 0.00002 0.00008 -0.00209 -0.00200 -0.99295 D51 1.05331 -0.00015 -0.00005 -0.00099 -0.00103 1.05228 D52 -3.08135 -0.00012 -0.00029 -0.00337 -0.00366 -3.08501 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10174 0.00005 -0.00016 0.00193 0.00177 -2.09997 D55 2.10441 0.00005 -0.00022 0.00145 0.00123 2.10563 D56 -2.10441 -0.00005 0.00022 -0.00145 -0.00123 -2.10563 D57 2.07703 0.00000 0.00007 0.00048 0.00054 2.07758 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10174 -0.00005 0.00016 -0.00193 -0.00177 2.09997 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07703 0.00000 -0.00007 -0.00048 -0.00054 -2.07758 D62 2.40153 -0.00004 0.00079 0.00057 0.00136 2.40289 D63 -1.78210 0.00009 -0.00006 -0.00101 -0.00107 -1.78317 D64 0.33289 -0.00015 0.00035 -0.00227 -0.00192 0.33097 D65 1.89079 -0.00006 -0.00024 0.00248 0.00224 1.89304 D66 -0.19902 0.00000 -0.00018 0.00100 0.00082 -0.19820 D67 -2.27911 0.00010 -0.00010 0.00394 0.00384 -2.27528 D68 -0.33289 0.00015 -0.00035 0.00227 0.00192 -0.33097 D69 -2.40153 0.00004 -0.00079 -0.00057 -0.00136 -2.40289 D70 1.78210 -0.00009 0.00006 0.00101 0.00107 1.78317 D71 -1.89079 0.00006 0.00024 -0.00248 -0.00224 -1.89304 D72 2.27911 -0.00010 0.00010 -0.00394 -0.00384 2.27528 D73 0.19902 0.00000 0.00018 -0.00100 -0.00082 0.19820 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13653 0.00052 -0.00014 0.00560 0.00546 2.14198 D76 -2.12314 0.00013 0.00017 0.00226 0.00242 -2.12072 D77 -2.13653 -0.00052 0.00014 -0.00560 -0.00546 -2.14198 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02352 -0.00039 0.00031 -0.00334 -0.00304 2.02048 D80 2.12314 -0.00013 -0.00017 -0.00226 -0.00242 2.12072 D81 -2.02352 0.00039 -0.00031 0.00334 0.00304 -2.02048 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027414 0.001800 NO RMS Displacement 0.004806 0.001200 NO Predicted change in Energy=-3.118270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013489 0.669807 -0.665850 2 6 0 -2.013489 -0.669807 -0.665850 3 6 0 -0.791776 -1.295684 -0.025088 4 6 0 -0.791776 1.295684 -0.025088 5 1 0 -2.819001 1.276086 -1.072261 6 1 0 -2.819001 -1.276085 -1.072261 7 1 0 -0.816089 -2.389110 -0.048168 8 1 0 -0.816089 2.389111 -0.048168 9 6 0 -0.696716 0.777382 1.436972 10 1 0 0.211850 1.177171 1.898391 11 1 0 -1.543875 1.168047 2.009240 12 6 0 -0.696716 -0.777382 1.436972 13 1 0 -1.543875 -1.168047 2.009240 14 1 0 0.211849 -1.177171 1.898391 15 8 0 1.692223 1.144776 -0.257162 16 6 0 2.299595 0.000000 0.303809 17 1 0 3.367483 0.000000 0.052790 18 1 0 2.183604 0.000000 1.400349 19 8 0 1.692223 -1.144776 -0.257162 20 6 0 0.433282 -0.776852 -0.822919 21 1 0 0.405518 -1.184039 -1.838166 22 6 0 0.433282 0.776852 -0.822919 23 1 0 0.405518 1.184039 -1.838166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339614 0.000000 3 C 2.401315 1.514887 0.000000 4 C 1.514887 2.401315 2.591367 0.000000 5 H 1.087010 2.144881 3.438053 2.281797 0.000000 6 H 2.144881 1.087010 2.281797 3.438053 2.552171 7 H 3.342495 2.184331 1.093941 3.684947 4.300474 8 H 2.184331 3.342495 3.684947 1.093941 2.509830 9 C 2.483410 2.872301 2.538555 1.554121 3.324011 10 H 3.432912 3.865073 3.289688 2.172804 4.245068 11 H 2.761320 3.279383 3.282394 2.172656 3.336654 12 C 2.872301 2.483410 1.554121 2.538555 3.875187 13 H 3.279383 2.761320 2.172656 3.282394 4.134655 14 H 3.865073 3.432912 2.172804 3.289688 4.901968 15 O 3.758314 4.146329 3.489978 2.499376 4.586150 16 C 4.471194 4.471194 3.368017 3.368017 5.451787 17 H 5.469913 5.469913 4.357097 4.357097 6.416129 18 H 4.725824 4.725824 3.544510 3.544510 5.724356 19 O 4.146329 3.758314 2.499376 3.489978 5.184216 20 C 2.846785 2.454143 1.551286 2.536278 3.854097 21 H 3.265374 2.736851 2.175599 3.296936 4.127510 22 C 2.454143 2.846785 2.536278 1.551286 3.299811 23 H 2.736851 3.265374 3.296936 2.175599 3.315510 6 7 8 9 10 6 H 0.000000 7 H 2.509830 0.000000 8 H 4.300474 4.778221 0.000000 9 C 3.875187 3.499510 2.194894 0.000000 10 H 4.901968 4.190956 2.512876 1.094636 0.000000 11 H 4.134655 4.173245 2.500719 1.094435 1.759244 12 C 3.324011 2.194894 3.499510 1.554765 2.204241 13 H 3.336654 2.500719 4.173245 2.197695 2.931707 14 H 4.245068 2.512876 4.190956 2.204241 2.354342 15 O 5.184216 4.338624 2.807789 2.951626 2.615141 16 C 5.451787 3.941982 3.941982 3.296401 2.878733 17 H 6.416129 4.818746 4.818746 4.363255 3.840573 18 H 5.724356 4.099294 4.099294 2.983607 2.349807 19 O 4.586150 2.807789 4.338624 3.503114 3.497048 20 C 3.299811 2.181868 3.490628 2.966420 3.357494 21 H 3.315510 2.479640 4.178973 3.973490 4.424328 22 C 3.854097 3.490628 2.181868 2.526659 2.759496 23 H 4.127510 4.178973 2.479640 3.479486 3.741579 11 12 13 14 15 11 H 0.000000 12 C 2.197695 0.000000 13 H 2.336095 1.094435 0.000000 14 H 2.931707 1.094636 1.759244 0.000000 15 O 3.950879 3.503114 4.577997 3.497048 0.000000 16 C 4.364068 3.296401 4.364068 2.878733 1.412126 17 H 5.414191 4.363255 5.414191 3.840573 2.052578 18 H 3.953376 2.983607 3.953376 2.349807 2.073477 19 O 4.577997 2.951626 3.950879 2.615141 2.289551 20 C 3.963951 2.526659 3.476106 2.759496 2.365939 21 H 4.912736 3.479486 4.313110 3.741579 3.094925 22 C 3.476106 2.966420 3.963951 3.357494 1.428419 23 H 4.313110 3.973490 4.912736 4.424328 2.038805 16 17 18 19 20 16 C 0.000000 17 H 1.096994 0.000000 18 H 1.102658 1.793735 0.000000 19 O 1.412126 2.052578 2.073477 0.000000 20 C 2.314333 3.159098 2.934288 1.428419 0.000000 21 H 3.094759 3.708220 3.879629 2.038805 1.094211 22 C 2.314333 3.159098 2.934288 2.365939 1.553703 23 H 3.094759 3.708220 3.879629 3.094925 2.208300 21 22 23 21 H 0.000000 22 C 2.208300 0.000000 23 H 2.368077 1.094211 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672271 -2.017725 -0.669807 2 6 0 0.672271 -2.017725 0.669807 3 6 0 0.028634 -0.797523 1.295684 4 6 0 0.028634 -0.797523 -1.295684 5 1 0 1.080576 -2.822278 -1.276085 6 1 0 1.080576 -2.822278 1.276085 7 1 0 0.051772 -0.821782 2.389110 8 1 0 0.051772 -0.821782 -2.389110 9 6 0 -1.433646 -0.705905 -0.777382 10 1 0 -1.897201 0.201572 -1.177171 11 1 0 -2.003917 -1.554409 -1.168047 12 6 0 -1.433646 -0.705905 0.777382 13 1 0 -2.003917 -1.554409 1.168047 14 1 0 -1.897201 0.201572 1.177171 15 8 0 0.254860 1.687015 -1.144776 16 6 0 -0.307538 2.293064 0.000000 17 1 0 -0.059034 3.361541 0.000000 18 1 0 -1.403803 2.174493 0.000000 19 8 0 0.254860 1.687015 1.144776 20 6 0 0.823580 0.429409 0.776852 21 1 0 1.838889 0.404035 1.184039 22 6 0 0.823580 0.429409 -0.776852 23 1 0 1.838889 0.404035 -1.184039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116351 1.1797038 1.0812143 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 676.7339807985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 5.15D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\exo Attempt 1 (ITRC KEEPS FAILING)\Opt To minimum and TS\TS\(Good) Q2 Product Opt B3LYP 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001517 Ang= -0.17 deg. Initial guess 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") 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 symmetry-blocked form, NReq=241976939. 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) = -500.584876133 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000077552 -0.000008137 0.000005392 2 6 0.000077552 0.000008137 0.000005392 3 6 -0.000164923 0.000129331 -0.000053459 4 6 -0.000164923 -0.000129331 -0.000053459 5 1 0.000060967 -0.000053982 0.000022306 6 1 0.000060967 0.000053982 0.000022306 7 1 0.000028159 -0.000069116 0.000037941 8 1 0.000028159 0.000069116 0.000037941 9 6 0.000080412 -0.000174379 -0.000142758 10 1 0.000135136 0.000009653 0.000079641 11 1 -0.000028144 0.000071833 0.000015383 12 6 0.000080412 0.000174379 -0.000142758 13 1 -0.000028144 -0.000071833 0.000015383 14 1 0.000135136 -0.000009653 0.000079641 15 8 -0.000254672 0.000254981 -0.000149209 16 6 0.000053123 0.000000000 0.000599131 17 1 -0.000118594 0.000000000 -0.000264815 18 1 -0.000147648 0.000000000 0.000007840 19 8 -0.000254672 -0.000254981 -0.000149209 20 6 0.000172149 -0.000359536 0.000056927 21 1 -0.000000076 -0.000109222 -0.000043241 22 6 0.000172149 0.000359536 0.000056927 23 1 -0.000000076 0.000109222 -0.000043241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599131 RMS 0.000144179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330713 RMS 0.000089206 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= -2.57D-05 DEPred=-3.12D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6313D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01122 0.01280 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07813 0.08129 Eigenvalues --- 0.08173 0.08873 0.09507 0.10262 0.10294 Eigenvalues --- 0.11818 0.11995 0.12223 0.14580 0.15987 Eigenvalues --- 0.16329 0.19028 0.21016 0.23982 0.24194 Eigenvalues --- 0.25492 0.25782 0.27740 0.27807 0.28330 Eigenvalues --- 0.30263 0.32556 0.32907 0.32949 0.32951 Eigenvalues --- 0.33056 0.33151 0.33159 0.33287 0.33480 Eigenvalues --- 0.33882 0.35273 0.36077 0.36215 0.36235 Eigenvalues --- 0.38264 0.39339 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82723899D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84506 0.16800 -0.01306 Iteration 1 RMS(Cart)= 0.00207268 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 ClnCor: largest displacement from symmetrization is 1.62D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R8 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R11 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R12 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R15 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R16 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R17 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R18 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R19 2.07302 -0.00005 -0.00036 0.00034 -0.00002 2.07300 R20 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R21 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R22 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R23 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R24 2.93607 0.00033 -0.00044 0.00219 0.00175 2.93782 R25 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A7 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A8 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A9 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A10 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A12 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89964 A13 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A14 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A15 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A16 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89964 A19 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A20 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A21 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A22 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A23 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A24 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A27 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A28 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A29 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A30 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A31 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 A32 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A33 1.92816 -0.00003 0.00000 0.00036 0.00036 1.92851 A34 1.89061 0.00017 0.00051 -0.00057 -0.00006 1.89054 A35 1.90705 0.00022 0.00017 0.00150 0.00167 1.90872 A36 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A37 1.92816 -0.00003 0.00000 0.00036 0.00036 1.92851 A38 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 A39 1.98904 -0.00018 -0.00092 -0.00029 -0.00121 1.98783 A40 1.90995 0.00006 0.00012 0.00026 0.00038 1.91033 A41 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A42 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A43 1.83131 0.00009 0.00025 -0.00040 -0.00016 1.83115 A44 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A45 1.98904 -0.00018 -0.00092 -0.00029 -0.00121 1.98783 A46 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A47 1.90995 0.00006 0.00012 0.00026 0.00038 1.91033 A48 1.83131 0.00009 0.00025 -0.00040 -0.00016 1.83115 A49 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A50 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D3 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D6 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D7 1.02907 0.00000 -0.00005 0.00000 -0.00004 1.02903 D8 -0.02444 0.00001 -0.00042 0.00108 0.00066 -0.02378 D9 2.11729 0.00006 -0.00013 0.00109 0.00096 2.11825 D10 -2.12791 -0.00003 -0.00028 0.00052 0.00023 -2.12767 D11 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D12 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D13 -1.02907 0.00000 0.00005 0.00000 0.00004 -1.02903 D14 0.02444 -0.00001 0.00042 -0.00108 -0.00066 0.02378 D15 -2.11729 -0.00006 0.00013 -0.00109 -0.00096 -2.11825 D16 2.12791 0.00003 0.00028 -0.00052 -0.00023 2.12767 D17 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D18 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D19 -3.08816 0.00005 0.00033 0.00054 0.00087 -3.08729 D20 -3.11934 0.00000 0.00012 -0.00027 -0.00015 -3.11948 D21 -0.99907 -0.00001 0.00049 -0.00031 0.00018 -0.99889 D22 1.03267 -0.00002 0.00036 -0.00029 0.00008 1.03275 D23 1.05165 0.00008 0.00005 0.00088 0.00093 1.05258 D24 -3.11127 0.00006 0.00042 0.00084 0.00126 -3.11002 D25 -1.07953 0.00006 0.00029 0.00086 0.00115 -1.07837 D26 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01928 D27 -1.17045 -0.00006 -0.00027 -0.00126 -0.00153 -1.17198 D28 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D29 -1.12808 0.00001 -0.00052 -0.00010 -0.00063 -1.12870 D30 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D31 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D32 0.99295 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D33 3.08501 -0.00008 -0.00043 -0.00155 -0.00199 3.08302 D34 -1.05228 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D35 3.08816 -0.00005 -0.00033 -0.00054 -0.00087 3.08729 D36 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D37 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D38 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03275 D39 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99889 D40 3.11934 0.00000 -0.00012 0.00027 0.00015 3.11948 D41 1.07953 -0.00006 -0.00029 -0.00086 -0.00115 1.07837 D42 3.11127 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D43 -1.05165 -0.00008 -0.00005 -0.00088 -0.00093 -1.05258 D44 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01928 D45 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D46 1.17045 0.00006 0.00027 0.00126 0.00153 1.17198 D47 1.12808 -0.00001 0.00052 0.00010 0.00063 1.12870 D48 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D49 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D50 -0.99295 0.00006 0.00035 0.00151 0.00186 -0.99110 D51 1.05228 0.00005 0.00014 0.00058 0.00072 1.05299 D52 -3.08501 0.00008 0.00043 0.00155 0.00199 -3.08302 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09997 0.00004 -0.00035 0.00045 0.00010 -2.09987 D55 2.10563 0.00004 -0.00029 0.00040 0.00011 2.10575 D56 -2.10563 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D57 2.07758 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09997 -0.00004 0.00035 -0.00045 -0.00010 2.09987 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07758 0.00001 0.00005 -0.00004 0.00001 -2.07757 D62 2.40289 -0.00011 0.00014 0.00008 0.00022 2.40312 D63 -1.78317 0.00003 0.00014 0.00161 0.00175 -1.78142 D64 0.33097 0.00008 0.00045 0.00191 0.00236 0.33333 D65 1.89304 -0.00010 -0.00046 -0.00204 -0.00249 1.89054 D66 -0.19820 -0.00003 -0.00021 -0.00117 -0.00138 -0.19958 D67 -2.27528 -0.00010 -0.00064 -0.00192 -0.00256 -2.27784 D68 -0.33097 -0.00008 -0.00045 -0.00191 -0.00236 -0.33333 D69 -2.40289 0.00011 -0.00014 -0.00008 -0.00022 -2.40312 D70 1.78317 -0.00003 -0.00014 -0.00161 -0.00175 1.78142 D71 -1.89304 0.00010 0.00046 0.00204 0.00249 -1.89054 D72 2.27528 0.00010 0.00064 0.00192 0.00256 2.27784 D73 0.19820 0.00003 0.00021 0.00117 0.00138 0.19958 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.14198 -0.00017 -0.00091 -0.00078 -0.00169 2.14030 D76 -2.12072 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D77 -2.14198 0.00017 0.00091 0.00078 0.00169 -2.14030 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02048 0.00011 0.00061 0.00014 0.00075 2.02124 D80 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D81 -2.02048 -0.00011 -0.00061 -0.00014 -0.00075 -2.02124 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012699 0.001800 NO RMS Displacement 0.002073 0.001200 NO Predicted change in Energy=-3.890486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013860 0.669762 -0.665644 2 6 0 -2.013860 -0.669761 -0.665644 3 6 0 -0.791930 -1.295714 -0.025880 4 6 0 -0.791930 1.295714 -0.025880 5 1 0 -2.819581 1.275750 -1.071726 6 1 0 -2.819581 -1.275749 -1.071726 7 1 0 -0.816107 -2.389287 -0.048420 8 1 0 -0.816107 2.389287 -0.048420 9 6 0 -0.694349 0.777305 1.435916 10 1 0 0.215274 1.176838 1.896022 11 1 0 -1.540519 1.168394 2.009524 12 6 0 -0.694349 -0.777305 1.435916 13 1 0 -1.540520 -1.168394 2.009524 14 1 0 0.215274 -1.176838 1.896022 15 8 0 1.690826 1.144933 -0.256632 16 6 0 2.296228 0.000000 0.306713 17 1 0 3.364454 0.000000 0.057172 18 1 0 2.176884 0.000000 1.402985 19 8 0 1.690826 -1.144933 -0.256632 20 6 0 0.432912 -0.777314 -0.824057 21 1 0 0.405819 -1.185538 -1.839076 22 6 0 0.432912 0.777314 -0.824057 23 1 0 0.405819 1.185538 -1.839076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339523 0.000000 3 C 2.401146 1.514670 0.000000 4 C 1.514670 2.401146 2.591428 0.000000 5 H 1.086881 2.144552 3.437671 2.281570 0.000000 6 H 2.144552 1.086881 2.281570 3.437671 2.551499 7 H 3.342656 2.184570 1.094072 3.685149 4.300413 8 H 2.184570 3.342656 3.685149 1.094072 2.510185 9 C 2.483793 2.872571 2.538459 1.554065 3.324655 10 H 3.433409 3.865372 3.289632 2.173086 4.245899 11 H 2.762102 3.280151 3.282543 2.172434 3.337907 12 C 2.872571 2.483793 1.554065 2.538459 3.875553 13 H 3.280151 2.762102 2.172434 3.282543 4.135691 14 H 3.865372 3.433409 2.173086 3.289632 4.902353 15 O 3.757363 4.145492 3.489138 2.498011 4.585331 16 C 4.468883 4.468883 3.365444 3.365444 5.449691 17 H 5.467843 5.467843 4.354458 4.354458 6.414377 18 H 4.721243 4.721243 3.540394 3.540394 5.719825 19 O 4.145492 3.757363 2.498011 3.489138 5.183421 20 C 2.847071 2.454252 1.551149 2.536684 3.854234 21 H 3.267097 2.738214 2.175873 3.298317 4.129161 22 C 2.454252 2.847071 2.536684 1.551149 3.299771 23 H 2.738214 3.267097 3.298317 2.175873 3.316650 6 7 8 9 10 6 H 0.000000 7 H 2.510185 0.000000 8 H 4.300413 4.778573 0.000000 9 C 3.875553 3.499340 2.194667 0.000000 10 H 4.902353 4.190686 2.512893 1.094869 0.000000 11 H 4.135691 4.173368 2.500097 1.094524 1.759479 12 C 3.324655 2.194667 3.499340 1.554609 2.204038 13 H 3.337907 2.500097 4.173368 2.197903 2.931861 14 H 4.245899 2.512893 4.190686 2.204038 2.353676 15 O 5.183421 4.338062 2.806507 2.947699 2.610017 16 C 5.449691 3.939726 3.939726 3.289810 2.870752 17 H 6.414377 4.816319 4.816319 4.356491 3.831925 18 H 5.719825 4.095517 4.095517 2.974771 2.340074 19 O 4.585331 2.806507 4.338062 3.499825 3.493107 20 C 3.299771 2.181770 3.491278 2.965642 3.356323 21 H 3.316650 2.479630 4.180781 3.973499 4.423583 22 C 3.854234 3.491278 2.181770 2.525509 2.757865 23 H 4.129161 4.180781 2.479630 3.478879 3.739966 11 12 13 14 15 11 H 0.000000 12 C 2.197903 0.000000 13 H 2.336788 1.094524 0.000000 14 H 2.931861 1.094869 1.759479 0.000000 15 O 3.946848 3.499825 4.574772 3.493107 0.000000 16 C 4.357217 3.289810 4.357217 2.870752 1.412353 17 H 5.406995 4.356491 5.406995 3.831925 2.051920 18 H 3.943618 2.974771 3.943618 2.340074 2.073994 19 O 4.574772 2.947699 3.946848 2.610017 2.289867 20 C 3.963508 2.525509 3.475134 2.757865 2.366295 21 H 4.913345 3.478879 4.312801 3.739966 3.096203 22 C 3.475134 2.965642 3.963508 3.356323 1.428098 23 H 4.312801 3.973499 4.913345 4.423583 2.038878 16 17 18 19 20 16 C 0.000000 17 H 1.096986 0.000000 18 H 1.102749 1.794864 0.000000 19 O 1.412353 2.051920 2.073994 0.000000 20 C 2.314046 3.158278 2.933492 1.428098 0.000000 21 H 3.095733 3.708744 3.879837 2.038878 1.094370 22 C 2.314046 3.158278 2.933492 2.366295 1.554628 23 H 3.095733 3.708744 3.879837 3.096203 2.209929 21 22 23 21 H 0.000000 22 C 2.209929 0.000000 23 H 2.371076 1.094370 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669536 -2.018649 -0.669761 2 6 0 0.669536 -2.018649 0.669761 3 6 0 0.028384 -0.797447 1.295714 4 6 0 0.028384 -0.797447 -1.295714 5 1 0 1.076534 -2.823908 -1.275749 6 1 0 1.076534 -2.823908 1.275749 7 1 0 0.050951 -0.821598 2.389287 8 1 0 0.050951 -0.821598 -2.389287 9 6 0 -1.433522 -0.701527 -0.777305 10 1 0 -1.894662 0.207573 -1.176838 11 1 0 -2.006168 -1.548349 -1.168394 12 6 0 -1.433522 -0.701527 0.777305 13 1 0 -2.006168 -1.548349 1.168394 14 1 0 -1.894662 0.207573 1.176838 15 8 0 0.256314 1.685570 -1.144933 16 6 0 -0.307719 2.290331 0.000000 17 1 0 -0.059392 3.358840 0.000000 18 1 0 -1.403854 2.169741 0.000000 19 8 0 0.256314 1.685570 1.144933 20 6 0 0.825169 0.428301 0.777314 21 1 0 1.840218 0.402362 1.185538 22 6 0 0.825169 0.428301 -0.777314 23 1 0 1.840218 0.402362 -1.185538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115161 1.1809852 1.0821699 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 676.8650598213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 5.14D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\exo Attempt 1 (ITRC KEEPS FAILING)\Opt To minimum and TS\TS\(Good) Q2 Product Opt B3LYP 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000586 Ang= 0.07 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=241976939. 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) = -500.584879973 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000069291 0.000045296 0.000038126 2 6 0.000069291 -0.000045296 0.000038126 3 6 -0.000071108 0.000033111 -0.000025970 4 6 -0.000071108 -0.000033111 -0.000025970 5 1 0.000000696 0.000009011 -0.000004449 6 1 0.000000696 -0.000009011 -0.000004449 7 1 0.000000218 0.000013328 0.000003560 8 1 0.000000218 -0.000013328 0.000003560 9 6 -0.000002894 -0.000059276 0.000021390 10 1 -0.000043316 0.000008760 -0.000009759 11 1 0.000010306 0.000010801 0.000020333 12 6 -0.000002894 0.000059276 0.000021390 13 1 0.000010306 -0.000010801 0.000020333 14 1 -0.000043316 -0.000008760 -0.000009759 15 8 -0.000070849 0.000089684 -0.000085262 16 6 0.000227158 0.000000000 0.000209080 17 1 -0.000094221 0.000000000 -0.000026031 18 1 -0.000060020 0.000000000 -0.000116292 19 8 -0.000070849 -0.000089684 -0.000085262 20 6 0.000051646 -0.000088301 -0.000019191 21 1 0.000019551 0.000013535 0.000027843 22 6 0.000051646 0.000088301 -0.000019191 23 1 0.000019551 -0.000013535 0.000027843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227158 RMS 0.000057884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109897 RMS 0.000024800 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= -3.84D-06 DEPred=-3.89D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3003D-02 Trust test= 9.87D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01254 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05186 0.05195 0.05829 0.06550 0.06910 Eigenvalues --- 0.07441 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08876 0.09295 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12223 0.14575 0.15988 Eigenvalues --- 0.16320 0.19028 0.20631 0.23356 0.24191 Eigenvalues --- 0.25471 0.25781 0.27738 0.27808 0.28787 Eigenvalues --- 0.29806 0.32402 0.32907 0.32941 0.32949 Eigenvalues --- 0.33157 0.33159 0.33287 0.33356 0.33848 Eigenvalues --- 0.34715 0.35324 0.36074 0.36215 0.36708 Eigenvalues --- 0.37039 0.39335 0.51077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01390717D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01593 -0.01581 -0.00807 0.00796 Iteration 1 RMS(Cart)= 0.00022020 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 9.31D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R5 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R15 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R16 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R17 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R18 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R19 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07275 R20 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R21 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R22 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R23 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R24 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R25 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A3 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A6 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A7 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A8 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A9 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A12 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A13 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A15 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A18 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A19 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A20 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A21 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A22 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A23 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A24 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A28 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A29 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A30 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A32 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A33 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A34 1.89054 0.00000 -0.00004 0.00003 -0.00002 1.89053 A35 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A36 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A37 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A38 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A39 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A40 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A41 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A42 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A43 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A44 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A45 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A46 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A47 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A48 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A49 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A50 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D3 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D6 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D7 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D8 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02356 D9 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D10 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D11 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D12 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D13 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D14 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D15 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D16 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D17 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D18 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D19 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D20 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D21 -0.99889 0.00001 -0.00001 0.00021 0.00020 -0.99869 D22 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D23 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05259 D24 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10986 D25 -1.07837 -0.00001 -0.00003 -0.00008 -0.00010 -1.07848 D26 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D27 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17187 D28 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D29 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D30 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D31 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D32 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D33 3.08302 0.00001 -0.00011 0.00016 0.00005 3.08307 D34 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D35 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D36 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D37 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D38 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D39 0.99889 -0.00001 0.00001 -0.00021 -0.00020 0.99869 D40 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D41 1.07837 0.00001 0.00003 0.00008 0.00010 1.07848 D42 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10986 D43 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D44 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D45 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D46 1.17198 -0.00001 0.00009 -0.00019 -0.00011 1.17187 D47 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D48 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D49 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D50 -0.99110 -0.00002 0.00001 -0.00012 -0.00011 -0.99121 D51 1.05299 -0.00001 0.00002 -0.00009 -0.00006 1.05293 D52 -3.08302 -0.00001 0.00011 -0.00016 -0.00005 -3.08307 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D55 2.10575 0.00000 0.00006 -0.00007 0.00000 2.10574 D56 -2.10575 0.00000 -0.00006 0.00007 0.00000 -2.10574 D57 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D62 2.40312 -0.00002 -0.00021 0.00043 0.00021 2.40333 D63 -1.78142 0.00004 0.00004 0.00085 0.00090 -1.78052 D64 0.33333 0.00000 -0.00006 0.00053 0.00047 0.33380 D65 1.89054 -0.00001 0.00003 -0.00035 -0.00033 1.89022 D66 -0.19958 0.00000 0.00003 -0.00031 -0.00028 -0.19986 D67 -2.27784 0.00000 -0.00001 -0.00021 -0.00023 -2.27806 D68 -0.33333 0.00000 0.00006 -0.00053 -0.00047 -0.33380 D69 -2.40312 0.00002 0.00021 -0.00043 -0.00021 -2.40333 D70 1.78142 -0.00004 -0.00004 -0.00085 -0.00090 1.78052 D71 -1.89054 0.00001 -0.00003 0.00035 0.00033 -1.89022 D72 2.27784 0.00000 0.00001 0.00021 0.00023 2.27806 D73 0.19958 0.00000 -0.00003 0.00031 0.00028 0.19986 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.14030 0.00001 0.00001 0.00009 0.00011 2.14040 D76 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D77 -2.14030 -0.00001 -0.00001 -0.00009 -0.00011 -2.14040 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02124 -0.00001 -0.00007 -0.00011 -0.00018 2.02106 D80 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D81 -2.02124 0.00001 0.00007 0.00011 0.00018 -2.02106 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001424 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.372244D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,20) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,22) 1.5511 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4124 -DE/DX = 0.0001 ! ! R18 R(15,22) 1.4281 -DE/DX = 0.0 ! ! R19 R(16,17) 1.097 -DE/DX = -0.0001 ! ! R20 R(16,18) 1.1027 -DE/DX = -0.0001 ! ! R21 R(16,19) 1.4124 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.4281 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0944 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5546 -DE/DX = 0.0001 ! ! R25 R(22,23) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.8864 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.6977 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4098 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.8864 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.6977 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.7395 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.0652 -DE/DX = 0.0 ! ! A9 A(2,3,20) 106.3537 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.7442 -DE/DX = 0.0 ! ! A11 A(7,3,20) 109.9317 -DE/DX = 0.0 ! ! A12 A(12,3,20) 108.8416 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.7395 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.0652 -DE/DX = 0.0 ! ! A15 A(1,4,22) 106.3537 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.7442 -DE/DX = 0.0 ! ! A17 A(8,4,22) 109.9317 -DE/DX = 0.0 ! ! A18 A(9,4,22) 108.8416 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.0096 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.9788 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.4864 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9578 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4023 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9354 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.4864 -DE/DX = 0.0 ! ! A26 A(3,12,13) 108.9788 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.0096 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9354 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.4023 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9578 -DE/DX = 0.0 ! ! A31 A(16,15,22) 109.1093 -DE/DX = 0.0 ! ! A32 A(15,16,17) 109.0671 -DE/DX = 0.0 ! ! A33 A(15,16,18) 110.4957 -DE/DX = 0.0 ! ! A34 A(15,16,19) 108.3202 -DE/DX = 0.0 ! ! A35 A(17,16,18) 109.3617 -DE/DX = 0.0001 ! ! A36 A(17,16,19) 109.0671 -DE/DX = 0.0 ! ! A37 A(18,16,19) 110.4957 -DE/DX = 0.0 ! ! A38 A(16,19,20) 109.1093 -DE/DX = 0.0 ! ! A39 A(3,20,19) 113.8943 -DE/DX = 0.0 ! ! A40 A(3,20,21) 109.4538 -DE/DX = 0.0 ! ! A41 A(3,20,22) 109.5241 -DE/DX = 0.0 ! ! A42 A(19,20,21) 107.1158 -DE/DX = 0.0 ! ! A43 A(19,20,22) 104.917 -DE/DX = 0.0 ! ! A44 A(21,20,22) 111.9021 -DE/DX = 0.0 ! ! A45 A(4,22,15) 113.8943 -DE/DX = 0.0 ! ! A46 A(4,22,20) 109.5241 -DE/DX = 0.0 ! ! A47 A(4,22,23) 109.4538 -DE/DX = 0.0 ! ! A48 A(15,22,20) 104.917 -DE/DX = 0.0 ! ! A49 A(15,22,23) 107.1158 -DE/DX = 0.0 ! ! A50 A(20,22,23) 111.9021 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.1129 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.1129 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.5029 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.7679 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 58.9588 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -1.3626 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 121.3666 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -121.9067 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.5029 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7679 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -58.9588 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 1.3626 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -121.3666 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 121.9067 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.794 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.7066 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.8887 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7331 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.2325 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.1722 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 60.3085 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -178.1909 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -61.7862 -DE/DX = 0.0 ! ! D26 D(2,3,20,19) 172.9919 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) -67.1495 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 55.8743 -DE/DX = 0.0 ! ! D29 D(7,3,20,19) -64.67 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) 55.1886 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) 178.2125 -DE/DX = 0.0 ! ! D32 D(12,3,20,19) 56.7856 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 176.6441 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -60.332 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.8887 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.7066 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.794 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.1722 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.2325 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7331 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 61.7862 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 178.1909 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -60.3085 -DE/DX = 0.0 ! ! D44 D(1,4,22,15) -172.9919 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -55.8743 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) 67.1495 -DE/DX = 0.0 ! ! D47 D(8,4,22,15) 64.67 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) -178.2125 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) -55.1886 -DE/DX = 0.0 ! ! D50 D(9,4,22,15) -56.7856 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 60.332 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -176.6441 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.3137 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.6503 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.6503 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 119.0359 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.3137 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -119.0359 -DE/DX = 0.0 ! ! D62 D(22,15,16,17) 137.6885 -DE/DX = 0.0 ! ! D63 D(22,15,16,18) -102.0678 -DE/DX = 0.0 ! ! D64 D(22,15,16,19) 19.0986 -DE/DX = 0.0 ! ! D65 D(16,15,22,4) 108.3202 -DE/DX = 0.0 ! ! D66 D(16,15,22,20) -11.4353 -DE/DX = 0.0 ! ! D67 D(16,15,22,23) -130.5103 -DE/DX = 0.0 ! ! D68 D(15,16,19,20) -19.0986 -DE/DX = 0.0 ! ! D69 D(17,16,19,20) -137.6885 -DE/DX = 0.0 ! ! D70 D(18,16,19,20) 102.0678 -DE/DX = 0.0 ! ! D71 D(16,19,20,3) -108.3202 -DE/DX = 0.0 ! ! D72 D(16,19,20,21) 130.5103 -DE/DX = 0.0 ! ! D73 D(16,19,20,22) 11.4353 -DE/DX = 0.0 ! ! D74 D(3,20,22,4) 0.0 -DE/DX = 0.0 ! ! D75 D(3,20,22,15) 122.63 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) -121.5616 -DE/DX = 0.0 ! ! D77 D(19,20,22,4) -122.63 -DE/DX = 0.0 ! ! D78 D(19,20,22,15) 0.0 -DE/DX = 0.0 ! ! D79 D(19,20,22,23) 115.8084 -DE/DX = 0.0 ! ! D80 D(21,20,22,4) 121.5616 -DE/DX = 0.0 ! ! D81 D(21,20,22,15) -115.8084 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013860 0.669762 -0.665644 2 6 0 -2.013860 -0.669761 -0.665644 3 6 0 -0.791930 -1.295714 -0.025880 4 6 0 -0.791930 1.295714 -0.025880 5 1 0 -2.819581 1.275750 -1.071726 6 1 0 -2.819581 -1.275749 -1.071726 7 1 0 -0.816107 -2.389287 -0.048420 8 1 0 -0.816107 2.389287 -0.048420 9 6 0 -0.694349 0.777305 1.435916 10 1 0 0.215274 1.176838 1.896022 11 1 0 -1.540519 1.168394 2.009524 12 6 0 -0.694349 -0.777305 1.435916 13 1 0 -1.540520 -1.168394 2.009524 14 1 0 0.215274 -1.176838 1.896022 15 8 0 1.690826 1.144933 -0.256632 16 6 0 2.296228 0.000000 0.306713 17 1 0 3.364454 0.000000 0.057172 18 1 0 2.176884 0.000000 1.402985 19 8 0 1.690826 -1.144933 -0.256632 20 6 0 0.432912 -0.777314 -0.824057 21 1 0 0.405819 -1.185538 -1.839076 22 6 0 0.432912 0.777314 -0.824057 23 1 0 0.405819 1.185538 -1.839076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339523 0.000000 3 C 2.401146 1.514670 0.000000 4 C 1.514670 2.401146 2.591428 0.000000 5 H 1.086881 2.144552 3.437671 2.281570 0.000000 6 H 2.144552 1.086881 2.281570 3.437671 2.551499 7 H 3.342656 2.184570 1.094072 3.685149 4.300413 8 H 2.184570 3.342656 3.685149 1.094072 2.510185 9 C 2.483793 2.872571 2.538459 1.554065 3.324655 10 H 3.433409 3.865372 3.289632 2.173086 4.245899 11 H 2.762102 3.280151 3.282543 2.172434 3.337907 12 C 2.872571 2.483793 1.554065 2.538459 3.875553 13 H 3.280151 2.762102 2.172434 3.282543 4.135691 14 H 3.865372 3.433409 2.173086 3.289632 4.902353 15 O 3.757363 4.145492 3.489138 2.498011 4.585331 16 C 4.468883 4.468883 3.365444 3.365444 5.449691 17 H 5.467843 5.467843 4.354458 4.354458 6.414377 18 H 4.721243 4.721243 3.540394 3.540394 5.719825 19 O 4.145492 3.757363 2.498011 3.489138 5.183421 20 C 2.847071 2.454252 1.551149 2.536684 3.854234 21 H 3.267097 2.738214 2.175873 3.298317 4.129161 22 C 2.454252 2.847071 2.536684 1.551149 3.299771 23 H 2.738214 3.267097 3.298317 2.175873 3.316650 6 7 8 9 10 6 H 0.000000 7 H 2.510185 0.000000 8 H 4.300413 4.778573 0.000000 9 C 3.875553 3.499340 2.194667 0.000000 10 H 4.902353 4.190686 2.512893 1.094869 0.000000 11 H 4.135691 4.173368 2.500097 1.094524 1.759479 12 C 3.324655 2.194667 3.499340 1.554609 2.204038 13 H 3.337907 2.500097 4.173368 2.197903 2.931861 14 H 4.245899 2.512893 4.190686 2.204038 2.353676 15 O 5.183421 4.338062 2.806507 2.947699 2.610017 16 C 5.449691 3.939726 3.939726 3.289810 2.870752 17 H 6.414377 4.816319 4.816319 4.356491 3.831925 18 H 5.719825 4.095517 4.095517 2.974771 2.340074 19 O 4.585331 2.806507 4.338062 3.499825 3.493107 20 C 3.299771 2.181770 3.491278 2.965642 3.356323 21 H 3.316650 2.479630 4.180781 3.973499 4.423583 22 C 3.854234 3.491278 2.181770 2.525509 2.757865 23 H 4.129161 4.180781 2.479630 3.478879 3.739966 11 12 13 14 15 11 H 0.000000 12 C 2.197903 0.000000 13 H 2.336788 1.094524 0.000000 14 H 2.931861 1.094869 1.759479 0.000000 15 O 3.946848 3.499825 4.574772 3.493107 0.000000 16 C 4.357217 3.289810 4.357217 2.870752 1.412353 17 H 5.406995 4.356491 5.406995 3.831925 2.051920 18 H 3.943618 2.974771 3.943618 2.340074 2.073994 19 O 4.574772 2.947699 3.946848 2.610017 2.289867 20 C 3.963508 2.525509 3.475134 2.757865 2.366295 21 H 4.913345 3.478879 4.312801 3.739966 3.096203 22 C 3.475134 2.965642 3.963508 3.356323 1.428098 23 H 4.312801 3.973499 4.913345 4.423583 2.038878 16 17 18 19 20 16 C 0.000000 17 H 1.096986 0.000000 18 H 1.102749 1.794864 0.000000 19 O 1.412353 2.051920 2.073994 0.000000 20 C 2.314046 3.158278 2.933492 1.428098 0.000000 21 H 3.095733 3.708744 3.879837 2.038878 1.094370 22 C 2.314046 3.158278 2.933492 2.366295 1.554628 23 H 3.095733 3.708744 3.879837 3.096203 2.209929 21 22 23 21 H 0.000000 22 C 2.209929 0.000000 23 H 2.371076 1.094370 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669536 -2.018649 -0.669761 2 6 0 0.669536 -2.018649 0.669761 3 6 0 0.028384 -0.797447 1.295714 4 6 0 0.028384 -0.797447 -1.295714 5 1 0 1.076534 -2.823908 -1.275749 6 1 0 1.076534 -2.823908 1.275749 7 1 0 0.050951 -0.821598 2.389287 8 1 0 0.050951 -0.821598 -2.389287 9 6 0 -1.433522 -0.701527 -0.777305 10 1 0 -1.894662 0.207573 -1.176838 11 1 0 -2.006168 -1.548349 -1.168394 12 6 0 -1.433522 -0.701527 0.777305 13 1 0 -2.006168 -1.548349 1.168394 14 1 0 -1.894662 0.207573 1.176838 15 8 0 0.256314 1.685570 -1.144933 16 6 0 -0.307719 2.290331 0.000000 17 1 0 -0.059392 3.358840 0.000000 18 1 0 -1.403854 2.169741 0.000000 19 8 0 0.256314 1.685570 1.144933 20 6 0 0.825169 0.428301 0.777314 21 1 0 1.840218 0.402362 1.185538 22 6 0 0.825169 0.428301 -0.777314 23 1 0 1.840218 0.402362 -1.185538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115161 1.1809852 1.0821699 ********************************************************************** 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 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -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 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 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 0.66717 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 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 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 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 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 -- 2.82176 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17455 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978395 0.654522 -0.051475 0.345818 0.366283 -0.047069 2 C 0.654522 4.978395 0.345818 -0.051475 -0.047069 0.366283 3 C -0.051475 0.345818 5.070546 0.009582 0.005506 -0.041981 4 C 0.345818 -0.051475 0.009582 5.070546 -0.041981 0.005506 5 H 0.366283 -0.047069 0.005506 -0.041981 0.592960 -0.006582 6 H -0.047069 0.366283 -0.041981 0.005506 -0.006582 0.592960 7 H 0.006776 -0.035311 0.370090 -0.000011 -0.000131 -0.005881 8 H -0.035311 0.006776 -0.000011 0.370090 -0.005881 -0.000131 9 C -0.025714 -0.033367 -0.039856 0.345633 0.003483 -0.000176 10 H 0.005132 0.000880 0.001503 -0.033509 -0.000181 0.000019 11 H -0.004798 0.002125 0.001613 -0.030500 0.000493 -0.000003 12 C -0.033367 -0.025714 0.345633 -0.039856 -0.000176 0.003483 13 H 0.002125 -0.004798 -0.030500 0.001613 -0.000003 0.000493 14 H 0.000880 0.005132 -0.033509 0.001503 0.000019 -0.000181 15 O 0.002474 0.000846 -0.001098 -0.045177 -0.000051 0.000003 16 C -0.000127 -0.000127 0.001077 0.001077 0.000001 0.000001 17 H 0.000015 0.000015 -0.000426 -0.000426 0.000000 0.000000 18 H -0.000110 -0.000110 0.002674 0.002674 0.000000 0.000000 19 O 0.000846 0.002474 -0.045177 -0.001098 0.000003 -0.000051 20 C -0.017402 -0.033693 0.347118 -0.048200 0.000008 0.002220 21 H 0.001584 0.002431 -0.063394 0.003266 0.000010 0.000333 22 C -0.033693 -0.017402 -0.048200 0.347118 0.002220 0.000008 23 H 0.002431 0.001584 0.003266 -0.063394 0.000333 0.000010 7 8 9 10 11 12 1 C 0.006776 -0.035311 -0.025714 0.005132 -0.004798 -0.033367 2 C -0.035311 0.006776 -0.033367 0.000880 0.002125 -0.025714 3 C 0.370090 -0.000011 -0.039856 0.001503 0.001613 0.345633 4 C -0.000011 0.370090 0.345633 -0.033509 -0.030500 -0.039856 5 H -0.000131 -0.005881 0.003483 -0.000181 0.000493 -0.000176 6 H -0.005881 -0.000131 -0.000176 0.000019 -0.000003 0.003483 7 H 0.610101 0.000000 0.005162 -0.000134 -0.000145 -0.040577 8 H 0.000000 0.610101 -0.040577 -0.001200 -0.002393 0.005162 9 C 0.005162 -0.040577 5.086297 0.362107 0.368588 0.357693 10 H -0.000134 -0.001200 0.362107 0.587261 -0.035696 -0.032808 11 H -0.000145 -0.002393 0.368588 -0.035696 0.591211 -0.030335 12 C -0.040577 0.005162 0.357693 -0.032808 -0.030335 5.086297 13 H -0.002393 -0.000145 -0.030335 0.004162 -0.010652 0.368588 14 H -0.001200 -0.000134 -0.032808 -0.009996 0.004162 0.362107 15 O -0.000074 0.000839 -0.001634 0.009463 0.000158 0.000883 16 C -0.000360 -0.000360 0.000602 -0.000480 0.000015 0.000602 17 H -0.000002 -0.000002 0.000148 0.000119 -0.000002 0.000148 18 H 0.000073 0.000073 -0.001133 0.000190 0.000022 -0.001133 19 O 0.000839 -0.000074 0.000883 -0.000390 -0.000019 -0.001634 20 C -0.036973 0.005516 -0.024581 0.002526 0.000201 -0.025786 21 H -0.004994 -0.000168 0.000110 -0.000040 0.000008 0.006121 22 C 0.005516 -0.036973 -0.025786 -0.009895 0.004510 -0.024581 23 H -0.000168 -0.004994 0.006121 0.000255 -0.000159 0.000110 13 14 15 16 17 18 1 C 0.002125 0.000880 0.002474 -0.000127 0.000015 -0.000110 2 C -0.004798 0.005132 0.000846 -0.000127 0.000015 -0.000110 3 C -0.030500 -0.033509 -0.001098 0.001077 -0.000426 0.002674 4 C 0.001613 0.001503 -0.045177 0.001077 -0.000426 0.002674 5 H -0.000003 0.000019 -0.000051 0.000001 0.000000 0.000000 6 H 0.000493 -0.000181 0.000003 0.000001 0.000000 0.000000 7 H -0.002393 -0.001200 -0.000074 -0.000360 -0.000002 0.000073 8 H -0.000145 -0.000134 0.000839 -0.000360 -0.000002 0.000073 9 C -0.030335 -0.032808 -0.001634 0.000602 0.000148 -0.001133 10 H 0.004162 -0.009996 0.009463 -0.000480 0.000119 0.000190 11 H -0.010652 0.004162 0.000158 0.000015 -0.000002 0.000022 12 C 0.368588 0.362107 0.000883 0.000602 0.000148 -0.001133 13 H 0.591211 -0.035696 -0.000019 0.000015 -0.000002 0.000022 14 H -0.035696 0.587261 -0.000390 -0.000480 0.000119 0.000190 15 O -0.000019 -0.000390 8.257476 0.264207 -0.033602 -0.053403 16 C 0.000015 -0.000480 0.264207 4.641953 0.373221 0.352791 17 H -0.000002 0.000119 -0.033602 0.373221 0.617899 -0.073484 18 H 0.000022 0.000190 -0.053403 0.352791 -0.073484 0.701773 19 O 0.000158 0.009463 -0.048506 0.264207 -0.033602 -0.053403 20 C 0.004510 -0.009895 -0.032037 -0.057770 0.002829 0.002013 21 H -0.000159 0.000255 0.002697 0.005694 0.000248 -0.000608 22 C 0.000201 0.002526 0.227047 -0.057770 0.002829 0.002013 23 H 0.000008 -0.000040 -0.042461 0.005694 0.000248 -0.000608 19 20 21 22 23 1 C 0.000846 -0.017402 0.001584 -0.033693 0.002431 2 C 0.002474 -0.033693 0.002431 -0.017402 0.001584 3 C -0.045177 0.347118 -0.063394 -0.048200 0.003266 4 C -0.001098 -0.048200 0.003266 0.347118 -0.063394 5 H 0.000003 0.000008 0.000010 0.002220 0.000333 6 H -0.000051 0.002220 0.000333 0.000008 0.000010 7 H 0.000839 -0.036973 -0.004994 0.005516 -0.000168 8 H -0.000074 0.005516 -0.000168 -0.036973 -0.004994 9 C 0.000883 -0.024581 0.000110 -0.025786 0.006121 10 H -0.000390 0.002526 -0.000040 -0.009895 0.000255 11 H -0.000019 0.000201 0.000008 0.004510 -0.000159 12 C -0.001634 -0.025786 0.006121 -0.024581 0.000110 13 H 0.000158 0.004510 -0.000159 0.000201 0.000008 14 H 0.009463 -0.009895 0.000255 0.002526 -0.000040 15 O -0.048506 -0.032037 0.002697 0.227047 -0.042461 16 C 0.264207 -0.057770 0.005694 -0.057770 0.005694 17 H -0.033602 0.002829 0.000248 0.002829 0.000248 18 H -0.053403 0.002013 -0.000608 0.002013 -0.000608 19 O 8.257476 0.227047 -0.042461 -0.032037 0.002697 20 C 0.227047 4.895960 0.375348 0.330847 -0.036499 21 H -0.042461 0.375348 0.615013 -0.036499 -0.006016 22 C -0.032037 0.330847 -0.036499 4.895960 0.375348 23 H 0.002697 -0.036499 -0.006016 0.375348 0.615013 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148797 4 C -0.148797 5 H 0.130734 6 H 0.130734 7 H 0.129801 8 H 0.129801 9 C -0.280858 10 H 0.150712 11 H 0.141595 12 C -0.280858 13 H 0.141595 14 H 0.150712 15 O -0.507641 16 C 0.206319 17 H 0.143707 18 H 0.119483 19 O -0.507641 20 C 0.126690 21 H 0.141224 22 C 0.126690 23 H 0.141224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018997 4 C -0.018997 9 C 0.011449 12 C 0.011449 15 O -0.507641 16 C 0.469509 19 O -0.507641 20 C 0.267914 22 C 0.267914 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1069 Y= -1.3956 Z= 0.0000 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5026 YY= -64.4595 ZZ= -66.6804 XY= -2.2496 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3782 YY= 0.4213 ZZ= -1.7996 XY= -2.2496 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8509 YYY= 18.0233 ZZZ= 0.0000 XYY= -1.5943 XXY= 5.9708 XXZ= 0.0000 XZZ= 2.2179 YZZ= -8.7965 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.2103 YYYY= -849.7027 ZZZZ= -446.1384 XXXY= 7.7471 XXXZ= 0.0000 YYYX= -18.3451 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -209.6011 XXZZ= -135.7999 YYZZ= -234.1636 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0965 N-N= 6.768650598213D+02 E-N=-2.518922343974D+03 KE= 4.960157388311D+02 Symmetry A' KE= 2.701501604624D+02 Symmetry A" KE= 2.258655783688D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d)|C9H12O2|CT1515|14- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-2.0138598528,0.6697615793,-0.66 56437521|C,-2.0138599342,-0.6697611638,-0.6656437521|C,-0.7919302707,- 1.2957136593,-0.0258800925|C,-0.7919301133,1.2957139262,-0.0258800925| H,-2.8195808708,1.2757497472,-1.071725896|H,-2.8195810259,-1.275749233 9,-1.071725896|H,-0.8161072808,-2.3892865257,-0.0484195184|H,-0.816106 9905,2.3892867956,-0.0484195184|C,-0.6943485477,0.7773048399,1.4359160 723|H,0.2152743832,1.1768381138,1.8960221726|H,-1.5405194336,1.1683943 916,2.0095243414|C,-0.6943486422,-0.7773045848,1.4359160723|H,-1.54051 95756,-1.1683940337,2.0095243414|H,0.2152742402,-1.1768379692,1.896022 1726|O,1.6908262597,1.1449332696,-0.2566317394|C,2.2962280532,-0.00000 00541,0.3067134412|H,3.3644540673,-0.000000119,0.0571717995|H,2.176884 0544,-0.0000000469,1.4029849987|O,1.6908261206,-1.1449333043,-0.256631 7394|C,0.4329117106,-0.7773136929,-0.824057229|H,0.4058188217,-1.18553 78947,-1.8390764815|C,0.432911805,0.777313811,-0.824057229|H,0.4058189 658,1.1855380162,-1.8390764815||Version=EM64W-G09RevD.01|State=1-A'|HF =-500.58488|RMSD=8.158e-009|RMSF=5.788e-005|Dipole=-0.5490077,0.,0.042 6748|Quadrupole=0.3170481,-1.3379274,1.0208794,-0.0000001,1.6733041,-0 .0000001|PG=CS [SG(C1H2),X(C8H10O2)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:15:26 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\exo Attempt 1 (ITRC KEEPS FAILING)\Opt To minimum and TS\TS\(Good) Q2 Product Opt B3LYP 1-3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0138598528,0.6697615793,-0.6656437521 C,0,-2.0138599342,-0.6697611638,-0.6656437521 C,0,-0.7919302707,-1.2957136593,-0.0258800925 C,0,-0.7919301133,1.2957139262,-0.0258800925 H,0,-2.8195808708,1.2757497472,-1.071725896 H,0,-2.8195810259,-1.2757492339,-1.071725896 H,0,-0.8161072808,-2.3892865257,-0.0484195184 H,0,-0.8161069905,2.3892867956,-0.0484195184 C,0,-0.6943485477,0.7773048399,1.4359160723 H,0,0.2152743832,1.1768381138,1.8960221726 H,0,-1.5405194336,1.1683943916,2.0095243414 C,0,-0.6943486422,-0.7773045848,1.4359160723 H,0,-1.5405195756,-1.1683940337,2.0095243414 H,0,0.2152742402,-1.1768379692,1.8960221726 O,0,1.6908262597,1.1449332696,-0.2566317394 C,0,2.2962280532,-0.0000000541,0.3067134412 H,0,3.3644540673,-0.000000119,0.0571717995 H,0,2.1768840544,-0.0000000469,1.4029849987 O,0,1.6908261206,-1.1449333043,-0.2566317394 C,0,0.4329117106,-0.7773136929,-0.824057229 H,0,0.4058188217,-1.1855378947,-1.8390764815 C,0,0.432911805,0.777313811,-0.824057229 H,0,0.4058189658,1.1855380162,-1.8390764815 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4124 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4281 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.097 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4281 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0944 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5546 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.8864 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.6977 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4098 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.8864 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.6977 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.7395 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 108.0652 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 106.3537 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 110.7442 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 109.9317 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 108.8416 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.7395 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 108.0652 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 106.3537 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 110.7442 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 109.9317 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 108.8416 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.0096 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.9788 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9578 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.4023 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9354 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 108.9788 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.0096 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9354 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 111.4023 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9578 calculate D2E/DX2 analytically ! ! A31 A(16,15,22) 109.1093 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 109.0671 calculate D2E/DX2 analytically ! ! A33 A(15,16,18) 110.4957 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 108.3202 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 109.3617 calculate D2E/DX2 analytically ! ! A36 A(17,16,19) 109.0671 calculate D2E/DX2 analytically ! ! A37 A(18,16,19) 110.4957 calculate D2E/DX2 analytically ! ! A38 A(16,19,20) 109.1093 calculate D2E/DX2 analytically ! ! A39 A(3,20,19) 113.8943 calculate D2E/DX2 analytically ! ! A40 A(3,20,21) 109.4538 calculate D2E/DX2 analytically ! ! A41 A(3,20,22) 109.5241 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 107.1158 calculate D2E/DX2 analytically ! ! A43 A(19,20,22) 104.917 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 111.9021 calculate D2E/DX2 analytically ! ! A45 A(4,22,15) 113.8943 calculate D2E/DX2 analytically ! ! A46 A(4,22,20) 109.5241 calculate D2E/DX2 analytically ! ! A47 A(4,22,23) 109.4538 calculate D2E/DX2 analytically ! ! A48 A(15,22,20) 104.917 calculate D2E/DX2 analytically ! ! A49 A(15,22,23) 107.1158 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 111.9021 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.1129 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.1129 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.5029 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.7679 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 58.9588 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -1.3626 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 121.3666 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -121.9067 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.5029 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.7679 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -58.9588 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 1.3626 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -121.3666 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 121.9067 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.794 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.7066 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.8887 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.7331 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -57.2325 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.1722 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 60.3085 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -178.1909 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -61.7862 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,19) 172.9919 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) -67.1495 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 55.8743 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,19) -64.67 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) 55.1886 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) 178.2125 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,19) 56.7856 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 176.6441 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -60.332 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.8887 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.7066 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.794 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.1722 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 57.2325 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.7331 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 61.7862 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 178.1909 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -60.3085 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,15) -172.9919 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -55.8743 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) 67.1495 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,15) 64.67 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) -178.2125 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) -55.1886 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,15) -56.7856 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 60.332 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -176.6441 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.3137 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.6503 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.6503 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 119.0359 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.3137 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -119.0359 calculate D2E/DX2 analytically ! ! D62 D(22,15,16,17) 137.6885 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,18) -102.0678 calculate D2E/DX2 analytically ! ! D64 D(22,15,16,19) 19.0986 calculate D2E/DX2 analytically ! ! D65 D(16,15,22,4) 108.3202 calculate D2E/DX2 analytically ! ! D66 D(16,15,22,20) -11.4353 calculate D2E/DX2 analytically ! ! D67 D(16,15,22,23) -130.5103 calculate D2E/DX2 analytically ! ! D68 D(15,16,19,20) -19.0986 calculate D2E/DX2 analytically ! ! D69 D(17,16,19,20) -137.6885 calculate D2E/DX2 analytically ! ! D70 D(18,16,19,20) 102.0678 calculate D2E/DX2 analytically ! ! D71 D(16,19,20,3) -108.3202 calculate D2E/DX2 analytically ! ! D72 D(16,19,20,21) 130.5103 calculate D2E/DX2 analytically ! ! D73 D(16,19,20,22) 11.4353 calculate D2E/DX2 analytically ! ! D74 D(3,20,22,4) 0.0 calculate D2E/DX2 analytically ! ! D75 D(3,20,22,15) 122.63 calculate D2E/DX2 analytically ! ! D76 D(3,20,22,23) -121.5616 calculate D2E/DX2 analytically ! ! D77 D(19,20,22,4) -122.63 calculate D2E/DX2 analytically ! ! D78 D(19,20,22,15) 0.0 calculate D2E/DX2 analytically ! ! D79 D(19,20,22,23) 115.8084 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,4) 121.5616 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,15) -115.8084 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013860 0.669762 -0.665644 2 6 0 -2.013860 -0.669761 -0.665644 3 6 0 -0.791930 -1.295714 -0.025880 4 6 0 -0.791930 1.295714 -0.025880 5 1 0 -2.819581 1.275750 -1.071726 6 1 0 -2.819581 -1.275749 -1.071726 7 1 0 -0.816107 -2.389287 -0.048420 8 1 0 -0.816107 2.389287 -0.048420 9 6 0 -0.694349 0.777305 1.435916 10 1 0 0.215274 1.176838 1.896022 11 1 0 -1.540519 1.168394 2.009524 12 6 0 -0.694349 -0.777305 1.435916 13 1 0 -1.540520 -1.168394 2.009524 14 1 0 0.215274 -1.176838 1.896022 15 8 0 1.690826 1.144933 -0.256632 16 6 0 2.296228 0.000000 0.306713 17 1 0 3.364454 0.000000 0.057172 18 1 0 2.176884 0.000000 1.402985 19 8 0 1.690826 -1.144933 -0.256632 20 6 0 0.432912 -0.777314 -0.824057 21 1 0 0.405819 -1.185538 -1.839076 22 6 0 0.432912 0.777314 -0.824057 23 1 0 0.405819 1.185538 -1.839076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339523 0.000000 3 C 2.401146 1.514670 0.000000 4 C 1.514670 2.401146 2.591428 0.000000 5 H 1.086881 2.144552 3.437671 2.281570 0.000000 6 H 2.144552 1.086881 2.281570 3.437671 2.551499 7 H 3.342656 2.184570 1.094072 3.685149 4.300413 8 H 2.184570 3.342656 3.685149 1.094072 2.510185 9 C 2.483793 2.872571 2.538459 1.554065 3.324655 10 H 3.433409 3.865372 3.289632 2.173086 4.245899 11 H 2.762102 3.280151 3.282543 2.172434 3.337907 12 C 2.872571 2.483793 1.554065 2.538459 3.875553 13 H 3.280151 2.762102 2.172434 3.282543 4.135691 14 H 3.865372 3.433409 2.173086 3.289632 4.902353 15 O 3.757363 4.145492 3.489138 2.498011 4.585331 16 C 4.468883 4.468883 3.365444 3.365444 5.449691 17 H 5.467843 5.467843 4.354458 4.354458 6.414377 18 H 4.721243 4.721243 3.540394 3.540394 5.719825 19 O 4.145492 3.757363 2.498011 3.489138 5.183421 20 C 2.847071 2.454252 1.551149 2.536684 3.854234 21 H 3.267097 2.738214 2.175873 3.298317 4.129161 22 C 2.454252 2.847071 2.536684 1.551149 3.299771 23 H 2.738214 3.267097 3.298317 2.175873 3.316650 6 7 8 9 10 6 H 0.000000 7 H 2.510185 0.000000 8 H 4.300413 4.778573 0.000000 9 C 3.875553 3.499340 2.194667 0.000000 10 H 4.902353 4.190686 2.512893 1.094869 0.000000 11 H 4.135691 4.173368 2.500097 1.094524 1.759479 12 C 3.324655 2.194667 3.499340 1.554609 2.204038 13 H 3.337907 2.500097 4.173368 2.197903 2.931861 14 H 4.245899 2.512893 4.190686 2.204038 2.353676 15 O 5.183421 4.338062 2.806507 2.947699 2.610017 16 C 5.449691 3.939726 3.939726 3.289810 2.870752 17 H 6.414377 4.816319 4.816319 4.356491 3.831925 18 H 5.719825 4.095517 4.095517 2.974771 2.340074 19 O 4.585331 2.806507 4.338062 3.499825 3.493107 20 C 3.299771 2.181770 3.491278 2.965642 3.356323 21 H 3.316650 2.479630 4.180781 3.973499 4.423583 22 C 3.854234 3.491278 2.181770 2.525509 2.757865 23 H 4.129161 4.180781 2.479630 3.478879 3.739966 11 12 13 14 15 11 H 0.000000 12 C 2.197903 0.000000 13 H 2.336788 1.094524 0.000000 14 H 2.931861 1.094869 1.759479 0.000000 15 O 3.946848 3.499825 4.574772 3.493107 0.000000 16 C 4.357217 3.289810 4.357217 2.870752 1.412353 17 H 5.406995 4.356491 5.406995 3.831925 2.051920 18 H 3.943618 2.974771 3.943618 2.340074 2.073994 19 O 4.574772 2.947699 3.946848 2.610017 2.289867 20 C 3.963508 2.525509 3.475134 2.757865 2.366295 21 H 4.913345 3.478879 4.312801 3.739966 3.096203 22 C 3.475134 2.965642 3.963508 3.356323 1.428098 23 H 4.312801 3.973499 4.913345 4.423583 2.038878 16 17 18 19 20 16 C 0.000000 17 H 1.096986 0.000000 18 H 1.102749 1.794864 0.000000 19 O 1.412353 2.051920 2.073994 0.000000 20 C 2.314046 3.158278 2.933492 1.428098 0.000000 21 H 3.095733 3.708744 3.879837 2.038878 1.094370 22 C 2.314046 3.158278 2.933492 2.366295 1.554628 23 H 3.095733 3.708744 3.879837 3.096203 2.209929 21 22 23 21 H 0.000000 22 C 2.209929 0.000000 23 H 2.371076 1.094370 0.000000 Stoichiometry C9H12O2 Framework group CS[SG(CH2),X(C8H10O2)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669536 -2.018649 -0.669761 2 6 0 0.669536 -2.018649 0.669761 3 6 0 0.028384 -0.797447 1.295714 4 6 0 0.028384 -0.797447 -1.295714 5 1 0 1.076534 -2.823908 -1.275749 6 1 0 1.076534 -2.823908 1.275749 7 1 0 0.050951 -0.821598 2.389287 8 1 0 0.050951 -0.821598 -2.389287 9 6 0 -1.433522 -0.701527 -0.777305 10 1 0 -1.894662 0.207573 -1.176838 11 1 0 -2.006168 -1.548349 -1.168394 12 6 0 -1.433522 -0.701527 0.777305 13 1 0 -2.006168 -1.548349 1.168394 14 1 0 -1.894662 0.207573 1.176838 15 8 0 0.256314 1.685570 -1.144933 16 6 0 -0.307719 2.290331 0.000000 17 1 0 -0.059392 3.358840 0.000000 18 1 0 -1.403854 2.169741 0.000000 19 8 0 0.256314 1.685570 1.144933 20 6 0 0.825169 0.428301 0.777314 21 1 0 1.840218 0.402362 1.185538 22 6 0 0.825169 0.428301 -0.777314 23 1 0 1.840218 0.402362 -1.185538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115161 1.1809852 1.0821699 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 89 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 676.8650598213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 13 SFac= 3.13D+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= 5.14D-04 NBF= 100 89 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 100 89 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\exo Attempt 1 (ITRC KEEPS FAILING)\Opt To minimum and TS\TS\(Good) Q2 Product Opt B3LYP 1-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=241976939. 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) = -500.584879973 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 symmetry-blocked form, NReq=241857311. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.44D-14 2.38D-09 XBig12= 7.58D+01 3.95D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.44D-14 2.38D-09 XBig12= 2.00D+01 1.23D+00. 42 vectors produced by pass 2 Test12= 1.44D-14 2.38D-09 XBig12= 2.72D-01 5.44D-02. 42 vectors produced by pass 3 Test12= 1.44D-14 2.38D-09 XBig12= 2.55D-03 6.46D-03. 42 vectors produced by pass 4 Test12= 1.44D-14 2.38D-09 XBig12= 8.59D-06 3.28D-04. 42 vectors produced by pass 5 Test12= 1.44D-14 2.38D-09 XBig12= 9.87D-09 1.20D-05. 7 vectors produced by pass 6 Test12= 1.44D-14 2.38D-09 XBig12= 1.31D-11 3.19D-07. 3 vectors produced by pass 7 Test12= 1.44D-14 2.38D-09 XBig12= 1.89D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 262 with 42 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 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -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 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 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 0.66717 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 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 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 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 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 -- 2.82176 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17455 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978395 0.654522 -0.051475 0.345818 0.366283 -0.047069 2 C 0.654522 4.978395 0.345818 -0.051475 -0.047069 0.366283 3 C -0.051475 0.345818 5.070547 0.009582 0.005506 -0.041981 4 C 0.345818 -0.051475 0.009582 5.070547 -0.041981 0.005506 5 H 0.366283 -0.047069 0.005506 -0.041981 0.592960 -0.006582 6 H -0.047069 0.366283 -0.041981 0.005506 -0.006582 0.592960 7 H 0.006776 -0.035311 0.370090 -0.000011 -0.000131 -0.005881 8 H -0.035311 0.006776 -0.000011 0.370090 -0.005881 -0.000131 9 C -0.025714 -0.033367 -0.039856 0.345633 0.003483 -0.000176 10 H 0.005132 0.000880 0.001503 -0.033509 -0.000181 0.000019 11 H -0.004798 0.002125 0.001613 -0.030500 0.000493 -0.000003 12 C -0.033367 -0.025714 0.345633 -0.039856 -0.000176 0.003483 13 H 0.002125 -0.004798 -0.030500 0.001613 -0.000003 0.000493 14 H 0.000880 0.005132 -0.033509 0.001503 0.000019 -0.000181 15 O 0.002474 0.000846 -0.001098 -0.045177 -0.000051 0.000003 16 C -0.000127 -0.000127 0.001077 0.001077 0.000001 0.000001 17 H 0.000015 0.000015 -0.000426 -0.000426 0.000000 0.000000 18 H -0.000110 -0.000110 0.002674 0.002674 0.000000 0.000000 19 O 0.000846 0.002474 -0.045177 -0.001098 0.000003 -0.000051 20 C -0.017402 -0.033693 0.347118 -0.048200 0.000008 0.002220 21 H 0.001584 0.002431 -0.063394 0.003266 0.000010 0.000333 22 C -0.033693 -0.017402 -0.048200 0.347118 0.002220 0.000008 23 H 0.002431 0.001584 0.003266 -0.063394 0.000333 0.000010 7 8 9 10 11 12 1 C 0.006776 -0.035311 -0.025714 0.005132 -0.004798 -0.033367 2 C -0.035311 0.006776 -0.033367 0.000880 0.002125 -0.025714 3 C 0.370090 -0.000011 -0.039856 0.001503 0.001613 0.345633 4 C -0.000011 0.370090 0.345633 -0.033509 -0.030500 -0.039856 5 H -0.000131 -0.005881 0.003483 -0.000181 0.000493 -0.000176 6 H -0.005881 -0.000131 -0.000176 0.000019 -0.000003 0.003483 7 H 0.610101 0.000000 0.005162 -0.000134 -0.000145 -0.040577 8 H 0.000000 0.610101 -0.040577 -0.001200 -0.002393 0.005162 9 C 0.005162 -0.040577 5.086298 0.362107 0.368588 0.357693 10 H -0.000134 -0.001200 0.362107 0.587260 -0.035696 -0.032808 11 H -0.000145 -0.002393 0.368588 -0.035696 0.591211 -0.030335 12 C -0.040577 0.005162 0.357693 -0.032808 -0.030335 5.086298 13 H -0.002393 -0.000145 -0.030335 0.004162 -0.010652 0.368588 14 H -0.001200 -0.000134 -0.032808 -0.009996 0.004162 0.362107 15 O -0.000074 0.000839 -0.001634 0.009463 0.000158 0.000883 16 C -0.000360 -0.000360 0.000602 -0.000480 0.000015 0.000602 17 H -0.000002 -0.000002 0.000148 0.000119 -0.000002 0.000148 18 H 0.000073 0.000073 -0.001133 0.000190 0.000022 -0.001133 19 O 0.000839 -0.000074 0.000883 -0.000390 -0.000019 -0.001634 20 C -0.036973 0.005516 -0.024581 0.002526 0.000201 -0.025786 21 H -0.004994 -0.000168 0.000110 -0.000040 0.000008 0.006121 22 C 0.005516 -0.036973 -0.025786 -0.009895 0.004510 -0.024581 23 H -0.000168 -0.004994 0.006121 0.000255 -0.000159 0.000110 13 14 15 16 17 18 1 C 0.002125 0.000880 0.002474 -0.000127 0.000015 -0.000110 2 C -0.004798 0.005132 0.000846 -0.000127 0.000015 -0.000110 3 C -0.030500 -0.033509 -0.001098 0.001077 -0.000426 0.002674 4 C 0.001613 0.001503 -0.045177 0.001077 -0.000426 0.002674 5 H -0.000003 0.000019 -0.000051 0.000001 0.000000 0.000000 6 H 0.000493 -0.000181 0.000003 0.000001 0.000000 0.000000 7 H -0.002393 -0.001200 -0.000074 -0.000360 -0.000002 0.000073 8 H -0.000145 -0.000134 0.000839 -0.000360 -0.000002 0.000073 9 C -0.030335 -0.032808 -0.001634 0.000602 0.000148 -0.001133 10 H 0.004162 -0.009996 0.009463 -0.000480 0.000119 0.000190 11 H -0.010652 0.004162 0.000158 0.000015 -0.000002 0.000022 12 C 0.368588 0.362107 0.000883 0.000602 0.000148 -0.001133 13 H 0.591211 -0.035696 -0.000019 0.000015 -0.000002 0.000022 14 H -0.035696 0.587260 -0.000390 -0.000480 0.000119 0.000190 15 O -0.000019 -0.000390 8.257476 0.264207 -0.033602 -0.053403 16 C 0.000015 -0.000480 0.264207 4.641952 0.373221 0.352791 17 H -0.000002 0.000119 -0.033602 0.373221 0.617900 -0.073484 18 H 0.000022 0.000190 -0.053403 0.352791 -0.073484 0.701774 19 O 0.000158 0.009463 -0.048506 0.264207 -0.033602 -0.053403 20 C 0.004510 -0.009895 -0.032037 -0.057770 0.002829 0.002013 21 H -0.000159 0.000255 0.002697 0.005694 0.000248 -0.000608 22 C 0.000201 0.002526 0.227047 -0.057770 0.002829 0.002013 23 H 0.000008 -0.000040 -0.042461 0.005694 0.000248 -0.000608 19 20 21 22 23 1 C 0.000846 -0.017402 0.001584 -0.033693 0.002431 2 C 0.002474 -0.033693 0.002431 -0.017402 0.001584 3 C -0.045177 0.347118 -0.063394 -0.048200 0.003266 4 C -0.001098 -0.048200 0.003266 0.347118 -0.063394 5 H 0.000003 0.000008 0.000010 0.002220 0.000333 6 H -0.000051 0.002220 0.000333 0.000008 0.000010 7 H 0.000839 -0.036973 -0.004994 0.005516 -0.000168 8 H -0.000074 0.005516 -0.000168 -0.036973 -0.004994 9 C 0.000883 -0.024581 0.000110 -0.025786 0.006121 10 H -0.000390 0.002526 -0.000040 -0.009895 0.000255 11 H -0.000019 0.000201 0.000008 0.004510 -0.000159 12 C -0.001634 -0.025786 0.006121 -0.024581 0.000110 13 H 0.000158 0.004510 -0.000159 0.000201 0.000008 14 H 0.009463 -0.009895 0.000255 0.002526 -0.000040 15 O -0.048506 -0.032037 0.002697 0.227047 -0.042461 16 C 0.264207 -0.057770 0.005694 -0.057770 0.005694 17 H -0.033602 0.002829 0.000248 0.002829 0.000248 18 H -0.053403 0.002013 -0.000608 0.002013 -0.000608 19 O 8.257476 0.227047 -0.042461 -0.032037 0.002697 20 C 0.227047 4.895960 0.375348 0.330848 -0.036499 21 H -0.042461 0.375348 0.615013 -0.036499 -0.006016 22 C -0.032037 0.330848 -0.036499 4.895960 0.375348 23 H 0.002697 -0.036499 -0.006016 0.375348 0.615013 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148798 4 C -0.148798 5 H 0.130734 6 H 0.130734 7 H 0.129801 8 H 0.129801 9 C -0.280859 10 H 0.150712 11 H 0.141595 12 C -0.280859 13 H 0.141595 14 H 0.150712 15 O -0.507641 16 C 0.206319 17 H 0.143707 18 H 0.119483 19 O -0.507641 20 C 0.126691 21 H 0.141224 22 C 0.126691 23 H 0.141224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C 0.012520 3 C -0.018997 4 C -0.018997 9 C 0.011448 12 C 0.011448 15 O -0.507641 16 C 0.469509 19 O -0.507641 20 C 0.267915 22 C 0.267915 APT charges: 1 1 C -0.029106 2 C -0.029106 3 C 0.045597 4 C 0.045597 5 H 0.006839 6 H 0.006839 7 H -0.046242 8 H -0.046242 9 C 0.072401 10 H -0.023014 11 H -0.039032 12 C 0.072401 13 H -0.039032 14 H -0.023014 15 O -0.690652 16 C 0.841424 17 H -0.075995 18 H -0.105722 19 O -0.690652 20 C 0.439910 21 H -0.066554 22 C 0.439910 23 H -0.066554 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.022268 3 C -0.000644 4 C -0.000644 9 C 0.010355 12 C 0.010355 15 O -0.690652 16 C 0.659706 19 O -0.690652 20 C 0.373355 22 C 0.373355 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1069 Y= -1.3956 Z= 0.0000 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5026 YY= -64.4595 ZZ= -66.6804 XY= -2.2496 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3782 YY= 0.4213 ZZ= -1.7996 XY= -2.2496 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8509 YYY= 18.0233 ZZZ= 0.0000 XYY= -1.5943 XXY= 5.9708 XXZ= 0.0000 XZZ= 2.2179 YZZ= -8.7965 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.2102 YYYY= -849.7027 ZZZZ= -446.1384 XXXY= 7.7471 XXXZ= 0.0000 YYYX= -18.3451 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -209.6011 XXZZ= -135.7999 YYZZ= -234.1636 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0965 N-N= 6.768650598213D+02 E-N=-2.518922343709D+03 KE= 4.960157384387D+02 Symmetry A' KE= 2.701501598770D+02 Symmetry A" KE= 2.258655785617D+02 Exact polarizability: 78.987 -6.489 96.227 0.000 0.000 87.399 Approx polarizability: 114.202 -10.747 131.482 0.000 0.000 142.569 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0957 -1.7198 -0.0013 -0.0011 -0.0011 6.7491 Low frequencies --- 109.2847 159.5233 236.6403 Diagonal vibrational polarizability: 9.7992110 12.0994662 3.4683662 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 -- 109.2828 159.5213 236.6396 Red. masses -- 5.2671 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8249 4.4601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.08 -0.04 0.01 0.00 -0.05 -0.09 0.00 2 6 0.06 -0.02 -0.08 -0.04 0.01 0.00 -0.05 -0.09 0.00 3 6 0.08 -0.06 0.03 0.00 0.02 0.00 0.11 -0.01 0.00 4 6 -0.08 0.06 0.03 0.00 0.02 0.00 0.11 -0.01 0.00 5 1 -0.11 0.04 -0.14 -0.06 0.00 0.00 -0.21 -0.16 0.00 6 1 0.11 -0.04 -0.14 -0.06 0.00 0.00 -0.21 -0.16 0.00 7 1 0.16 -0.12 0.03 -0.01 0.02 0.00 0.12 0.00 0.00 8 1 -0.16 0.12 0.03 -0.01 0.02 0.00 0.12 0.00 0.00 9 6 -0.05 0.08 0.14 0.00 0.04 0.00 0.12 0.21 0.00 10 1 -0.04 0.13 0.25 -0.01 0.03 -0.01 0.28 0.28 -0.01 11 1 -0.11 0.14 0.10 0.00 0.03 0.01 -0.02 0.30 0.01 12 6 0.05 -0.08 0.14 0.00 0.04 0.00 0.12 0.21 0.00 13 1 0.11 -0.14 0.10 0.00 0.03 -0.01 -0.02 0.30 -0.01 14 1 0.04 -0.13 0.25 -0.01 0.03 0.01 0.28 0.28 0.01 15 8 0.30 0.06 -0.04 0.10 0.04 0.02 -0.16 -0.10 -0.01 16 6 0.00 0.00 -0.16 -0.19 -0.20 0.00 -0.10 -0.06 0.00 17 1 0.00 0.00 -0.06 -0.64 -0.10 0.00 -0.02 -0.07 0.00 18 1 0.00 0.00 -0.42 -0.14 -0.66 0.00 -0.11 0.03 0.00 19 8 -0.30 -0.06 -0.04 0.10 0.04 -0.02 -0.16 -0.10 0.01 20 6 -0.05 0.02 0.03 0.04 0.00 0.00 0.07 0.00 0.00 21 1 -0.06 0.20 0.09 0.03 -0.02 0.02 0.07 0.14 0.01 22 6 0.05 -0.02 0.03 0.04 0.00 0.00 0.07 0.00 0.00 23 1 0.06 -0.20 0.09 0.03 -0.02 -0.02 0.07 0.14 -0.01 4 5 6 A" A' A" Frequencies -- 250.3997 349.9547 366.8574 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3647 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.13 0.08 0.00 -0.01 -0.03 0.17 2 6 0.03 0.01 0.03 0.13 0.08 0.00 0.01 0.03 0.17 3 6 -0.01 0.00 0.01 -0.07 -0.03 0.00 0.04 0.09 -0.03 4 6 0.01 0.00 0.01 -0.07 -0.03 0.00 -0.04 -0.09 -0.03 5 1 -0.04 -0.03 0.03 0.48 0.26 0.00 -0.02 -0.08 0.24 6 1 0.04 0.03 0.03 0.48 0.26 0.00 0.02 0.08 0.24 7 1 -0.02 0.01 0.01 -0.09 -0.04 0.00 0.02 0.32 -0.03 8 1 0.02 -0.01 0.01 -0.09 -0.04 0.00 -0.02 -0.32 -0.03 9 6 0.02 0.17 -0.01 -0.06 0.12 0.00 -0.02 0.02 -0.05 10 1 0.25 0.36 0.17 0.08 0.18 -0.01 0.09 0.10 -0.02 11 1 -0.18 0.39 -0.21 -0.19 0.20 0.00 -0.15 0.11 -0.07 12 6 -0.02 -0.17 -0.01 -0.06 0.12 0.00 0.02 -0.02 -0.05 13 1 0.18 -0.39 -0.21 -0.19 0.20 0.00 0.15 -0.11 -0.07 14 1 -0.25 -0.36 0.17 0.08 0.18 0.01 -0.09 -0.10 -0.02 15 8 -0.05 -0.04 -0.02 0.00 -0.07 0.00 0.08 0.21 0.03 16 6 0.00 0.00 -0.02 0.01 -0.07 0.00 0.00 0.00 0.12 17 1 0.00 0.00 -0.06 0.02 -0.07 0.00 0.00 0.00 0.31 18 1 0.00 0.00 0.03 0.01 -0.05 0.00 0.00 0.00 0.04 19 8 0.05 0.04 -0.02 0.00 -0.07 0.00 -0.08 -0.21 0.03 20 6 -0.01 0.01 0.01 -0.03 -0.07 0.01 0.05 -0.05 -0.18 21 1 -0.02 -0.02 0.02 -0.03 -0.11 0.00 0.09 -0.03 -0.28 22 6 0.01 -0.01 0.01 -0.03 -0.07 -0.01 -0.05 0.05 -0.18 23 1 0.02 0.02 0.02 -0.03 -0.11 0.00 -0.09 0.03 -0.28 7 8 9 A" A' A" Frequencies -- 397.2789 489.1122 584.4447 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9165 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.14 0.02 -0.08 0.20 0.00 0.18 -0.09 -0.13 2 6 -0.21 -0.14 0.02 -0.08 0.20 0.00 -0.18 0.09 -0.13 3 6 -0.10 -0.10 0.04 0.00 0.17 0.02 -0.02 0.19 -0.09 4 6 0.10 0.10 0.04 0.00 0.17 -0.02 0.02 -0.19 -0.09 5 1 0.41 0.26 -0.01 -0.16 0.13 0.04 0.35 -0.13 0.04 6 1 -0.41 -0.26 -0.01 -0.16 0.13 -0.04 -0.35 0.13 0.04 7 1 0.05 -0.02 0.04 0.00 0.22 0.03 0.12 0.09 -0.10 8 1 -0.05 0.02 0.04 0.00 0.22 -0.03 -0.12 -0.09 -0.10 9 6 0.09 0.03 0.16 -0.01 -0.04 0.00 0.03 -0.03 0.09 10 1 0.05 0.01 0.17 -0.29 -0.19 -0.02 0.28 0.10 0.10 11 1 0.15 0.02 0.09 0.24 -0.23 0.03 -0.23 0.14 0.10 12 6 -0.09 -0.03 0.16 -0.01 -0.04 0.00 -0.03 0.03 0.09 13 1 -0.15 -0.02 0.09 0.24 -0.23 -0.03 0.23 -0.14 0.10 14 1 -0.05 -0.01 0.17 -0.29 -0.19 0.02 -0.28 -0.10 0.10 15 8 -0.04 0.08 -0.09 -0.04 -0.17 -0.01 0.05 -0.06 0.10 16 6 0.00 0.00 -0.04 0.06 -0.13 0.00 0.00 0.00 0.06 17 1 0.00 0.00 0.05 0.16 -0.15 0.00 0.00 0.00 -0.04 18 1 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 0.02 19 8 0.04 -0.08 -0.09 -0.04 -0.17 0.01 -0.05 0.06 0.10 20 6 -0.04 -0.09 -0.09 0.11 -0.02 0.00 0.00 0.09 -0.03 21 1 -0.06 -0.18 -0.07 0.10 -0.03 0.03 0.00 0.10 -0.04 22 6 0.04 0.09 -0.09 0.11 -0.02 0.00 0.00 -0.09 -0.03 23 1 0.06 0.18 -0.07 0.10 -0.03 -0.03 0.00 -0.10 -0.04 10 11 12 A" A' A' Frequencies -- 621.1116 638.8541 717.0258 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3721 4.0467 37.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 0.06 -0.07 0.14 -0.01 0.12 0.04 0.00 2 6 -0.14 -0.16 0.06 -0.07 0.14 0.01 0.12 0.04 0.00 3 6 0.13 -0.02 0.03 0.01 -0.03 0.30 0.02 0.02 -0.03 4 6 -0.13 0.02 0.03 0.01 -0.03 -0.30 0.02 0.02 0.03 5 1 0.33 0.31 -0.02 -0.13 -0.03 0.19 -0.60 -0.30 -0.02 6 1 -0.33 -0.31 -0.02 -0.13 -0.03 -0.19 -0.60 -0.30 0.02 7 1 -0.05 -0.02 0.03 0.04 -0.10 0.29 0.03 0.03 -0.03 8 1 0.05 0.02 0.03 0.04 -0.10 -0.29 0.03 0.03 0.03 9 6 -0.14 0.01 -0.11 0.22 -0.01 -0.05 -0.05 0.01 0.01 10 1 -0.08 0.07 -0.04 0.21 0.04 0.09 0.04 0.05 0.01 11 1 -0.24 0.07 -0.09 0.04 0.07 0.07 -0.09 0.06 -0.05 12 6 0.14 -0.01 -0.11 0.22 -0.01 0.05 -0.05 0.01 -0.01 13 1 0.24 -0.07 -0.09 0.04 0.07 -0.07 -0.09 0.06 0.05 14 1 0.08 -0.07 -0.04 0.21 0.04 -0.09 0.04 0.05 -0.01 15 8 0.02 -0.04 0.02 0.03 0.02 0.00 0.01 -0.01 -0.01 16 6 0.00 0.00 -0.05 0.01 0.00 0.00 0.02 -0.02 0.00 17 1 0.00 0.00 -0.11 -0.01 0.00 0.00 0.01 -0.02 0.00 18 1 0.00 0.00 -0.04 0.01 -0.03 0.00 0.02 -0.04 0.00 19 8 -0.02 0.04 0.02 0.03 0.02 0.00 0.01 -0.01 0.01 20 6 0.12 0.05 0.05 -0.21 -0.10 0.05 -0.06 -0.02 -0.01 21 1 0.17 0.20 -0.07 -0.12 -0.10 -0.19 -0.04 -0.05 -0.06 22 6 -0.12 -0.05 0.05 -0.21 -0.10 -0.05 -0.06 -0.02 0.01 23 1 -0.17 -0.20 -0.07 -0.12 -0.10 0.19 -0.04 -0.05 0.06 13 14 15 A' A" A' Frequencies -- 744.0031 793.4599 797.3700 Red. masses -- 9.8962 5.1448 3.9113 Frc consts -- 3.2275 1.9084 1.4652 IR Inten -- 0.2186 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.05 0.11 0.10 -0.03 -0.03 0.01 2 6 0.00 0.03 0.00 0.05 -0.11 0.10 -0.03 -0.03 -0.01 3 6 0.01 0.04 -0.04 -0.01 -0.08 -0.11 -0.02 0.08 -0.20 4 6 0.01 0.04 0.04 0.01 0.08 -0.11 -0.02 0.08 0.20 5 1 -0.04 0.02 -0.01 -0.06 0.15 0.03 0.10 0.16 -0.15 6 1 -0.04 0.02 0.01 0.06 -0.15 0.03 0.10 0.16 0.15 7 1 0.07 0.16 -0.04 0.06 0.22 -0.11 -0.04 0.20 -0.20 8 1 0.07 0.16 0.04 -0.06 -0.22 -0.11 -0.04 0.20 0.20 9 6 0.03 0.00 0.01 -0.02 0.06 0.02 0.16 0.03 0.08 10 1 0.01 -0.01 0.02 -0.31 -0.07 0.07 0.06 -0.07 -0.02 11 1 0.06 -0.02 0.00 0.19 -0.09 0.05 0.28 -0.08 0.13 12 6 0.03 0.00 -0.01 0.02 -0.06 0.02 0.16 0.03 -0.08 13 1 0.06 -0.02 0.00 -0.19 0.09 0.05 0.28 -0.08 -0.13 14 1 0.01 -0.01 -0.02 0.31 0.07 0.07 0.06 -0.07 0.02 15 8 0.04 -0.05 0.48 0.05 -0.18 0.15 0.03 -0.02 -0.06 16 6 -0.16 0.18 0.00 0.00 0.00 0.04 0.04 -0.05 0.00 17 1 0.02 0.16 0.00 0.00 0.00 -0.27 0.00 -0.04 0.00 18 1 -0.23 0.44 0.00 0.00 0.00 -0.03 0.05 -0.12 0.00 19 8 0.04 -0.05 -0.48 -0.05 0.18 0.15 0.03 -0.02 0.06 20 6 0.00 -0.12 -0.17 -0.14 0.02 -0.20 -0.18 -0.03 -0.11 21 1 -0.05 -0.03 -0.05 -0.18 0.00 -0.16 -0.13 -0.17 -0.25 22 6 0.00 -0.12 0.17 0.14 -0.02 -0.20 -0.18 -0.03 0.11 23 1 -0.05 -0.03 0.05 0.18 0.00 -0.16 -0.13 -0.17 0.25 16 17 18 A' A" A' Frequencies -- 832.7669 835.2467 870.3140 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4253 4.5304 7.1574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.01 -0.04 0.06 -0.03 0.03 0.03 0.00 2 6 -0.04 0.06 -0.01 0.04 -0.06 -0.03 0.03 0.03 0.00 3 6 -0.02 -0.02 -0.05 0.03 0.00 0.11 -0.10 -0.04 -0.02 4 6 -0.02 -0.02 0.05 -0.03 0.00 0.11 -0.10 -0.04 0.02 5 1 -0.02 0.07 0.01 -0.13 0.14 -0.20 -0.19 -0.07 -0.01 6 1 -0.02 0.07 -0.01 0.13 -0.14 -0.20 -0.19 -0.07 0.01 7 1 -0.07 0.00 -0.05 0.13 0.03 0.11 -0.38 -0.19 -0.02 8 1 -0.07 0.00 0.05 -0.13 -0.03 0.11 -0.38 -0.19 0.02 9 6 0.04 -0.10 0.05 0.18 -0.02 -0.01 0.08 0.03 0.13 10 1 0.34 0.19 0.34 0.32 -0.01 -0.16 -0.05 -0.11 -0.03 11 1 -0.22 0.23 -0.28 0.23 0.01 -0.16 0.15 -0.10 0.31 12 6 0.04 -0.10 -0.05 -0.18 0.02 -0.01 0.08 0.03 -0.13 13 1 -0.22 0.23 0.28 -0.23 -0.01 -0.16 0.15 -0.10 -0.31 14 1 0.34 0.19 -0.34 -0.32 0.01 -0.16 -0.05 -0.11 0.03 15 8 0.00 -0.01 0.00 0.03 -0.03 0.04 -0.01 0.02 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.07 0.00 19 8 0.00 -0.01 0.00 -0.03 0.03 0.04 -0.01 0.02 -0.02 20 6 0.03 0.02 0.00 0.09 0.06 -0.06 0.06 -0.02 0.10 21 1 0.00 -0.01 0.08 0.17 0.15 -0.24 -0.02 -0.01 0.28 22 6 0.03 0.02 0.00 -0.09 -0.06 -0.06 0.06 -0.02 -0.10 23 1 0.00 -0.01 -0.08 -0.17 -0.15 -0.24 -0.02 -0.01 -0.28 19 20 21 A" A' A" Frequencies -- 952.4240 962.5356 964.1256 Red. masses -- 2.2590 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9538 0.2371 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 -0.02 -0.07 0.14 0.04 -0.07 -0.09 0.00 2 6 0.08 -0.07 -0.02 -0.07 0.14 -0.04 0.07 0.09 0.00 3 6 0.02 0.08 0.04 0.05 -0.13 -0.11 0.01 -0.03 0.01 4 6 -0.02 -0.08 0.04 0.05 -0.13 0.11 -0.01 0.03 0.01 5 1 0.19 0.35 -0.22 -0.10 0.14 0.05 0.62 0.20 0.08 6 1 -0.19 -0.35 -0.22 -0.10 0.14 -0.05 -0.62 -0.20 0.08 7 1 0.02 0.25 0.05 0.24 -0.41 -0.12 0.05 -0.10 0.00 8 1 -0.02 -0.25 0.05 0.24 -0.41 0.12 -0.05 0.10 0.00 9 6 -0.02 -0.05 -0.01 -0.01 0.01 -0.08 0.02 0.04 -0.01 10 1 0.18 0.03 -0.06 0.10 -0.06 -0.37 -0.12 -0.03 -0.01 11 1 -0.17 0.04 0.00 0.04 -0.09 0.07 0.15 -0.05 -0.02 12 6 0.02 0.05 -0.01 -0.01 0.01 0.08 -0.02 -0.04 -0.01 13 1 0.17 -0.04 0.00 0.04 -0.09 -0.07 -0.15 0.05 -0.02 14 1 -0.18 -0.03 -0.06 0.10 -0.06 0.37 0.12 0.03 -0.01 15 8 0.00 -0.01 -0.07 0.01 0.01 -0.02 0.00 0.01 0.00 16 6 0.00 0.00 0.15 -0.03 0.04 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.26 -0.03 0.04 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.07 -0.02 0.02 0.00 0.00 0.00 0.02 19 8 0.00 0.01 -0.07 0.01 0.01 0.02 0.00 -0.01 0.00 20 6 -0.12 0.01 0.00 0.01 -0.02 -0.01 0.02 0.02 -0.01 21 1 -0.19 0.07 0.18 -0.01 -0.02 0.02 0.03 0.04 -0.05 22 6 0.12 -0.01 0.00 0.01 -0.02 0.01 -0.02 -0.02 -0.01 23 1 0.19 -0.07 0.18 -0.01 -0.02 -0.02 -0.03 -0.04 -0.05 22 23 24 A" A' A" Frequencies -- 987.5937 999.4915 1025.1733 Red. masses -- 2.7321 4.8962 4.5442 Frc consts -- 1.5700 2.8818 2.8139 IR Inten -- 37.0445 16.5765 10.8244 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.06 -0.02 -0.02 -0.02 0.01 0.05 -0.09 -0.09 2 6 -0.11 0.06 -0.02 -0.02 -0.02 -0.01 -0.05 0.09 -0.09 3 6 0.05 -0.05 0.08 0.01 -0.03 -0.01 0.01 0.04 0.25 4 6 -0.05 0.05 0.08 0.01 -0.03 0.01 -0.01 -0.04 0.25 5 1 -0.16 -0.29 0.11 0.02 0.04 -0.04 0.05 -0.07 -0.13 6 1 0.16 0.29 0.11 0.02 0.04 0.04 -0.05 0.07 -0.13 7 1 0.12 -0.20 0.08 -0.03 -0.29 -0.01 0.13 0.11 0.25 8 1 -0.12 0.20 0.08 -0.03 -0.29 0.01 -0.13 -0.11 0.25 9 6 -0.02 0.07 -0.04 0.00 0.00 -0.01 -0.12 0.00 -0.07 10 1 -0.21 -0.04 -0.06 0.01 -0.01 -0.07 -0.04 0.02 -0.13 11 1 0.23 -0.08 -0.07 -0.03 0.00 0.06 -0.08 -0.01 -0.10 12 6 0.02 -0.07 -0.04 0.00 0.00 0.01 0.12 0.00 -0.07 13 1 -0.23 0.08 -0.07 -0.03 0.00 -0.06 0.08 0.01 -0.10 14 1 0.21 0.04 -0.06 0.01 -0.01 0.07 0.04 -0.02 -0.13 15 8 0.02 -0.03 -0.08 0.01 -0.05 0.15 -0.01 -0.01 0.09 16 6 0.00 0.00 0.21 0.21 -0.25 0.00 0.00 0.00 -0.14 17 1 0.00 0.00 0.30 0.25 -0.26 0.00 0.00 0.00 -0.31 18 1 0.00 0.00 0.13 0.20 -0.21 0.00 0.00 0.00 -0.13 19 8 -0.02 0.03 -0.08 0.01 -0.05 -0.15 0.01 0.01 0.09 20 6 -0.05 0.09 -0.05 -0.12 0.25 0.09 -0.11 -0.14 -0.08 21 1 -0.06 0.27 -0.01 -0.10 0.33 0.06 -0.07 -0.30 -0.20 22 6 0.05 -0.09 -0.05 -0.12 0.25 -0.09 0.11 0.14 -0.08 23 1 0.06 -0.27 -0.01 -0.10 0.33 -0.06 0.07 0.30 -0.20 25 26 27 A' A" A" Frequencies -- 1029.8099 1052.1462 1066.6793 Red. masses -- 2.4748 2.1470 3.1889 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0644 1.0818 11.8217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 0.03 0.00 0.04 0.02 0.04 -0.02 2 6 -0.03 0.04 -0.01 -0.03 0.00 0.04 -0.02 -0.04 -0.02 3 6 0.07 -0.08 0.05 0.16 -0.01 -0.05 0.02 0.10 0.00 4 6 0.07 -0.08 -0.05 -0.16 0.01 -0.05 -0.02 -0.10 0.00 5 1 0.06 -0.06 0.20 0.05 -0.10 0.18 -0.10 0.09 -0.17 6 1 0.06 -0.06 -0.20 -0.05 0.10 0.18 0.10 -0.09 -0.17 7 1 0.00 -0.04 0.04 0.54 -0.02 -0.06 0.01 0.35 0.01 8 1 0.00 -0.04 -0.04 -0.54 0.02 -0.06 -0.01 -0.35 0.01 9 6 -0.06 0.01 0.18 0.07 -0.02 -0.02 0.01 0.12 0.00 10 1 -0.10 -0.03 0.15 0.14 -0.02 -0.11 -0.30 -0.07 -0.08 11 1 -0.14 -0.01 0.36 0.09 0.01 -0.12 0.33 -0.12 0.06 12 6 -0.06 0.01 -0.18 -0.07 0.02 -0.02 -0.01 -0.12 0.00 13 1 -0.14 -0.01 -0.36 -0.09 -0.01 -0.12 -0.33 0.12 0.06 14 1 -0.10 -0.03 -0.15 -0.14 0.02 -0.11 0.30 0.07 -0.08 15 8 0.01 -0.02 -0.02 -0.02 0.00 0.01 -0.07 0.11 0.05 16 6 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 17 1 -0.04 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.06 18 1 0.01 -0.04 0.00 0.00 0.00 -0.07 0.00 0.00 0.10 19 8 0.01 -0.02 0.02 0.02 0.00 0.01 0.07 -0.11 0.05 20 6 0.01 0.05 -0.10 -0.07 -0.07 0.05 -0.07 0.16 0.05 21 1 0.13 0.12 -0.41 -0.12 -0.09 0.17 -0.06 -0.02 0.05 22 6 0.01 0.05 0.10 0.07 0.07 0.05 0.07 -0.16 0.05 23 1 0.13 0.12 0.41 0.12 0.09 0.17 0.06 0.02 0.05 28 29 30 A' A" A' Frequencies -- 1092.5905 1117.5056 1138.1823 Red. masses -- 2.8446 2.7905 2.1699 Frc consts -- 2.0007 2.0532 1.6562 IR Inten -- 24.3541 12.6067 130.2274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.01 0.00 0.03 -0.01 0.02 0.01 2 6 -0.03 -0.01 -0.01 0.01 0.00 0.03 -0.01 0.02 -0.01 3 6 0.16 0.06 -0.03 -0.01 -0.09 0.01 0.01 -0.02 -0.01 4 6 0.16 0.06 0.03 0.01 0.09 0.01 0.01 -0.02 0.01 5 1 0.05 0.18 -0.17 0.01 -0.03 0.08 0.08 -0.13 0.27 6 1 0.05 0.18 0.17 -0.01 0.03 0.08 0.08 -0.13 -0.27 7 1 0.24 -0.26 -0.04 -0.04 -0.40 0.00 0.15 0.29 -0.01 8 1 0.24 -0.26 0.04 0.04 0.40 0.00 0.15 0.29 0.01 9 6 -0.07 0.02 0.10 -0.02 -0.12 0.00 -0.01 0.00 0.02 10 1 -0.21 0.04 0.34 0.27 0.07 0.09 0.06 -0.01 -0.06 11 1 0.08 0.02 -0.11 -0.27 0.10 -0.12 -0.07 -0.02 0.14 12 6 -0.07 0.02 -0.10 0.02 0.12 0.00 -0.01 0.00 -0.02 13 1 0.08 0.02 0.11 0.27 -0.10 -0.12 -0.07 -0.02 -0.14 14 1 -0.21 0.04 -0.34 -0.27 -0.07 0.09 0.06 -0.01 0.06 15 8 0.00 0.04 0.02 -0.05 0.07 0.04 -0.09 0.09 0.03 16 6 -0.01 -0.02 0.00 0.00 0.00 -0.10 0.19 -0.07 0.00 17 1 0.07 -0.03 0.00 0.00 0.00 0.04 -0.24 0.04 0.00 18 1 -0.03 0.10 0.00 0.00 0.00 0.11 0.21 -0.40 0.00 19 8 0.00 0.04 -0.02 0.05 -0.07 0.04 -0.09 0.09 -0.03 20 6 -0.06 -0.11 0.13 -0.12 0.15 -0.04 0.02 -0.08 -0.04 21 1 -0.08 0.00 0.18 -0.04 0.13 -0.22 -0.11 -0.02 0.27 22 6 -0.06 -0.11 -0.13 0.12 -0.15 -0.04 0.02 -0.08 0.04 23 1 -0.08 0.00 -0.18 0.04 -0.13 -0.22 -0.11 -0.02 -0.27 31 32 33 A' A' A' Frequencies -- 1155.0905 1169.3510 1191.2053 Red. masses -- 1.2976 1.0813 2.0014 Frc consts -- 1.0201 0.8711 1.6732 IR Inten -- 26.5502 8.3613 111.0582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.01 2 6 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.01 3 6 0.03 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.02 -0.01 4 6 0.03 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.02 0.01 5 1 0.14 -0.22 0.43 -0.08 0.16 -0.30 0.04 -0.05 0.10 6 1 0.14 -0.22 -0.43 -0.08 0.16 0.30 0.04 -0.05 -0.10 7 1 0.02 0.24 -0.02 0.32 0.15 0.02 0.09 0.00 -0.01 8 1 0.02 0.24 0.02 0.32 0.15 -0.02 0.09 0.00 0.01 9 6 -0.01 0.00 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 10 1 0.08 -0.01 -0.11 0.02 -0.01 0.01 -0.04 0.00 0.04 11 1 -0.04 0.00 0.05 -0.25 0.01 0.34 -0.04 0.01 0.04 12 6 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.04 0.00 -0.05 -0.25 0.01 -0.34 -0.04 0.01 -0.04 14 1 0.08 -0.01 0.11 0.02 -0.01 -0.01 -0.04 0.00 -0.04 15 8 0.04 -0.02 -0.01 0.01 -0.01 -0.01 0.02 -0.11 0.00 16 6 -0.09 -0.02 0.00 -0.03 -0.01 0.00 0.04 0.21 0.00 17 1 0.26 -0.11 0.00 0.09 -0.04 0.00 -0.62 0.37 0.00 18 1 -0.12 0.29 0.00 -0.04 0.09 0.00 0.13 -0.49 0.00 19 8 0.04 -0.02 0.01 0.01 -0.01 0.01 0.02 -0.11 0.00 20 6 -0.03 0.02 0.04 0.00 0.02 -0.01 -0.03 0.05 0.05 21 1 -0.11 -0.04 0.23 -0.10 -0.07 0.23 -0.08 -0.07 0.18 22 6 -0.03 0.02 -0.04 0.00 0.02 0.01 -0.03 0.05 -0.05 23 1 -0.11 -0.04 -0.23 -0.10 -0.07 -0.23 -0.08 -0.07 -0.18 34 35 36 A' A" A" Frequencies -- 1208.3872 1219.2452 1268.6880 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3843 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.02 0.01 2 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.01 -0.02 0.01 3 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 0.01 0.04 -0.01 4 6 -0.07 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.04 -0.01 5 1 0.02 -0.13 0.21 0.00 0.00 0.00 -0.01 0.02 0.02 6 1 0.02 -0.13 -0.21 0.00 0.00 0.00 0.01 -0.02 0.02 7 1 0.31 -0.20 -0.03 -0.04 0.00 0.00 -0.06 -0.34 -0.01 8 1 0.31 -0.20 0.03 0.04 0.00 0.00 0.06 0.34 -0.01 9 6 0.04 0.03 -0.03 0.00 0.00 0.00 0.01 0.07 0.00 10 1 -0.34 0.02 0.40 -0.01 0.00 0.00 0.13 -0.04 -0.40 11 1 0.05 0.01 -0.02 -0.01 0.01 0.01 -0.10 -0.04 0.39 12 6 0.04 0.03 0.03 0.00 0.00 0.00 -0.01 -0.07 0.00 13 1 0.05 0.01 0.02 0.01 -0.01 0.01 0.10 0.04 0.39 14 1 -0.34 0.02 -0.40 0.01 0.00 0.00 -0.13 0.04 -0.40 15 8 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 16 6 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 17 1 0.05 -0.03 0.00 0.00 0.00 0.71 0.00 0.00 -0.03 18 1 -0.02 0.06 0.00 0.00 0.00 -0.69 0.00 0.00 0.01 19 8 0.00 0.00 0.01 0.02 0.02 0.02 0.00 0.00 0.00 20 6 0.01 0.02 -0.03 0.00 0.00 0.00 -0.03 -0.01 0.00 21 1 -0.02 -0.06 0.05 0.03 0.02 -0.07 0.03 -0.05 -0.15 22 6 0.01 0.02 0.03 0.00 0.00 0.00 0.03 0.01 0.00 23 1 -0.02 -0.06 -0.05 -0.03 -0.02 -0.07 -0.03 0.05 -0.15 37 38 39 A' A" A" Frequencies -- 1289.1733 1303.4477 1326.1229 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0149 0.5970 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 0.01 -0.01 -0.02 0.00 0.02 0.03 2 6 0.00 0.03 0.03 -0.01 0.01 -0.02 0.00 -0.02 0.03 3 6 0.02 -0.11 0.02 0.11 0.02 0.00 -0.01 0.08 -0.01 4 6 0.02 -0.11 -0.02 -0.11 -0.02 0.00 0.01 -0.08 -0.01 5 1 -0.07 0.08 -0.14 0.02 -0.04 0.04 -0.05 0.11 -0.13 6 1 -0.07 0.08 0.14 -0.02 0.04 0.04 0.05 -0.11 -0.13 7 1 -0.08 0.27 0.03 -0.53 0.04 0.02 0.14 -0.33 -0.02 8 1 -0.08 0.27 -0.03 0.53 -0.04 0.02 -0.14 0.33 -0.02 9 6 -0.01 0.04 0.02 0.09 -0.01 -0.02 -0.01 -0.01 -0.01 10 1 -0.15 0.00 0.10 -0.17 -0.02 0.27 -0.15 0.01 0.23 11 1 0.31 -0.03 -0.30 -0.05 0.03 0.10 0.11 0.00 -0.21 12 6 -0.01 0.04 -0.02 -0.09 0.01 -0.02 0.01 0.01 -0.01 13 1 0.31 -0.03 0.30 0.05 -0.03 0.10 -0.11 0.00 -0.21 14 1 -0.15 0.00 -0.10 0.17 0.02 0.27 0.15 -0.01 0.23 15 8 0.02 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 17 1 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 18 1 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 19 8 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 20 6 -0.02 0.02 -0.06 -0.06 -0.05 0.02 -0.02 0.01 0.03 21 1 -0.16 0.19 0.29 0.04 0.11 -0.23 0.09 -0.33 -0.26 22 6 -0.02 0.02 0.06 0.06 0.05 0.02 0.02 -0.01 0.03 23 1 -0.16 0.19 -0.29 -0.04 -0.11 -0.23 -0.09 0.33 -0.26 40 41 42 A" A" A' Frequencies -- 1338.2131 1348.1793 1372.8914 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 -0.01 0.03 -0.02 -0.01 0.02 -0.01 2 6 -0.01 0.02 0.04 0.01 -0.03 -0.02 -0.01 0.02 0.01 3 6 0.01 0.05 0.01 0.05 0.04 -0.01 0.01 -0.09 -0.05 4 6 -0.01 -0.05 0.01 -0.05 -0.04 -0.01 0.01 -0.09 0.05 5 1 -0.07 0.13 -0.22 0.04 -0.07 0.15 -0.03 0.03 -0.03 6 1 0.07 -0.13 -0.22 -0.04 0.07 0.15 -0.03 0.03 0.03 7 1 -0.04 -0.34 0.00 -0.35 -0.14 0.00 0.00 0.47 -0.04 8 1 0.04 0.34 0.00 0.35 0.14 0.00 0.00 0.47 0.04 9 6 0.03 0.00 -0.02 -0.06 0.00 0.07 0.02 0.01 -0.05 10 1 -0.12 -0.01 0.15 0.17 0.00 -0.18 -0.20 0.01 0.19 11 1 -0.05 0.02 0.05 0.29 -0.03 -0.37 -0.06 0.00 0.08 12 6 -0.03 0.00 -0.02 0.06 0.00 0.07 0.02 0.01 0.05 13 1 0.05 -0.02 0.05 -0.29 0.03 -0.37 -0.06 0.00 -0.08 14 1 0.12 0.01 0.15 -0.17 0.00 -0.18 -0.20 0.01 -0.19 15 8 -0.02 0.02 0.02 0.00 0.00 0.01 -0.01 0.01 0.02 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 -0.13 0.00 0.00 -0.05 -0.04 0.02 0.00 18 1 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 19 8 0.02 -0.02 0.02 0.00 0.00 0.01 -0.01 0.01 -0.02 20 6 0.03 -0.01 -0.07 0.01 -0.01 -0.03 0.00 0.00 0.12 21 1 -0.17 0.13 0.43 -0.06 -0.07 0.14 0.19 -0.06 -0.34 22 6 -0.03 0.01 -0.07 -0.01 0.01 -0.03 0.00 0.00 -0.12 23 1 0.17 -0.13 0.43 0.06 0.07 0.14 0.19 -0.06 0.34 43 44 45 A' A" A' Frequencies -- 1379.6281 1394.4746 1397.2935 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2756 0.2829 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 -0.07 0.03 0.01 -0.01 0.01 2 6 0.00 0.00 -0.01 -0.04 0.07 0.03 0.01 -0.01 -0.01 3 6 0.02 0.02 -0.03 0.06 -0.07 -0.01 -0.08 0.01 0.00 4 6 0.02 0.02 0.03 -0.06 0.07 -0.01 -0.08 0.01 0.00 5 1 0.00 0.00 0.02 -0.05 0.10 -0.26 0.00 -0.02 0.02 6 1 0.00 0.00 -0.02 0.05 -0.10 -0.26 0.00 -0.02 -0.02 7 1 -0.21 -0.03 -0.03 -0.19 0.12 0.00 0.43 0.08 -0.01 8 1 -0.21 -0.03 0.03 0.19 -0.12 0.00 0.43 0.08 0.01 9 6 0.02 -0.01 -0.06 0.01 -0.01 0.01 -0.01 0.00 0.06 10 1 -0.10 0.01 0.13 0.10 -0.01 -0.10 0.19 0.01 -0.14 11 1 -0.21 0.02 0.20 -0.07 0.02 0.08 0.15 -0.03 -0.11 12 6 0.02 -0.01 0.06 -0.01 0.01 0.01 -0.01 0.00 -0.06 13 1 -0.21 0.02 -0.20 0.07 -0.02 0.08 0.15 -0.03 0.11 14 1 -0.10 0.01 -0.13 -0.10 0.01 -0.10 0.19 0.01 0.14 15 8 0.02 -0.01 -0.02 0.03 -0.02 -0.01 0.01 -0.01 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 -0.03 0.02 0.00 0.00 0.00 0.20 -0.04 0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 19 8 0.02 -0.01 0.02 -0.03 0.02 -0.01 0.01 -0.01 0.00 20 6 -0.01 -0.06 -0.02 0.02 0.06 -0.02 0.00 -0.03 0.05 21 1 -0.04 0.57 0.06 -0.05 -0.51 0.13 0.09 0.42 -0.14 22 6 -0.01 -0.06 0.02 -0.02 -0.06 -0.02 0.00 -0.03 -0.05 23 1 -0.04 0.57 -0.06 0.05 0.51 0.13 0.09 0.42 0.14 46 47 48 A" A" A" Frequencies -- 1410.5449 1458.1026 1523.1319 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.04 -0.08 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.05 -0.01 0.02 0.00 -0.01 0.00 0.00 4 6 0.00 -0.02 0.05 0.01 -0.02 0.00 0.01 0.00 0.00 5 1 0.11 -0.20 0.42 0.00 -0.01 0.02 0.00 -0.01 0.01 6 1 -0.11 0.20 0.42 0.00 0.01 0.02 0.00 0.01 0.01 7 1 0.01 -0.05 0.05 0.00 -0.05 0.00 0.01 0.00 0.01 8 1 -0.01 0.05 0.05 0.00 0.05 0.00 -0.01 0.00 0.01 9 6 0.03 0.00 -0.04 0.00 0.00 0.00 0.04 0.00 0.04 10 1 -0.11 0.01 0.16 0.00 0.00 -0.01 -0.32 -0.29 -0.27 11 1 -0.11 0.01 0.16 0.01 0.00 -0.01 -0.28 0.32 -0.24 12 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.04 13 1 0.11 -0.01 0.16 -0.01 0.00 -0.01 0.28 -0.32 -0.24 14 1 0.11 -0.01 0.16 0.00 0.00 -0.01 0.32 0.29 -0.27 15 8 0.01 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 17 1 0.00 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 19 8 -0.01 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 20 6 0.03 0.05 -0.04 0.01 -0.05 -0.02 0.00 0.00 0.00 21 1 -0.07 -0.35 0.20 -0.03 0.18 0.08 0.00 -0.01 0.00 22 6 -0.03 -0.05 -0.04 -0.01 0.05 -0.02 0.00 0.00 0.00 23 1 0.07 0.35 0.20 0.03 -0.18 0.08 0.00 0.01 0.00 49 50 51 A' A' A' Frequencies -- 1540.9178 1590.5974 1688.6056 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4805 4.9338 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.05 0.46 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.05 -0.46 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 5 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.19 0.37 -0.12 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.19 0.37 0.12 7 1 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.13 0.25 0.07 8 1 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.13 0.25 -0.07 9 6 -0.05 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 0.01 10 1 0.31 0.29 0.26 0.04 0.05 0.05 0.06 0.04 0.01 11 1 0.27 -0.32 0.24 0.04 -0.05 0.03 0.05 -0.04 0.00 12 6 -0.05 0.00 0.04 -0.01 0.00 0.01 -0.01 0.00 -0.01 13 1 0.27 -0.32 -0.24 0.04 -0.05 -0.03 0.05 -0.04 0.00 14 1 0.31 0.29 -0.26 0.04 0.05 -0.05 0.06 0.04 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.01 -0.01 0.00 -0.05 0.07 0.00 0.00 0.00 0.00 17 1 -0.11 0.02 0.00 0.67 -0.13 0.00 0.00 0.00 0.00 18 1 -0.02 0.11 0.00 0.07 -0.70 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 21 1 0.00 -0.03 0.00 0.01 0.01 0.00 0.00 -0.04 0.03 22 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 23 1 0.00 -0.03 0.00 0.01 0.01 0.00 0.00 -0.04 -0.03 52 53 54 A' A" A' Frequencies -- 2982.3848 3066.3923 3068.2190 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8287 16.5062 90.0783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 9 6 0.00 0.00 0.00 0.04 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 -0.19 0.40 -0.16 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.26 -0.40 -0.17 0.01 0.02 0.01 12 6 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.26 0.40 -0.17 0.01 0.02 -0.01 14 1 -0.01 0.01 0.00 0.19 -0.40 -0.16 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 -0.04 -0.08 0.00 17 1 -0.07 -0.18 0.00 0.00 0.00 0.00 0.24 0.94 0.00 18 1 0.97 0.14 0.00 0.00 0.00 0.00 0.17 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 21 1 0.01 0.00 0.01 -0.07 0.00 -0.03 -0.10 0.00 -0.04 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.01 0.00 -0.01 0.07 0.00 -0.03 -0.10 0.00 0.04 55 56 57 A" A' A' Frequencies -- 3073.4800 3076.0742 3087.0828 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7481 33.6929 75.0540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 4 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 0.00 -0.12 0.00 0.00 0.21 0.01 0.00 0.29 8 1 0.00 0.00 -0.12 0.00 0.00 -0.21 0.01 0.00 -0.29 9 6 0.01 0.00 0.00 -0.04 0.00 -0.03 0.01 0.00 0.01 10 1 -0.03 0.06 -0.02 0.19 -0.40 0.16 -0.04 0.07 -0.03 11 1 -0.04 -0.06 -0.03 0.24 0.38 0.16 -0.06 -0.09 -0.04 12 6 -0.01 0.00 0.00 -0.04 0.00 0.03 0.01 0.00 -0.01 13 1 0.04 0.06 -0.03 0.24 0.38 -0.16 -0.06 -0.09 0.04 14 1 0.03 -0.06 -0.02 0.19 -0.40 -0.16 -0.04 0.07 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.03 -0.14 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 0.02 21 1 0.64 -0.01 0.26 -0.04 0.00 -0.02 -0.57 0.01 -0.24 22 6 0.05 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 -0.02 23 1 -0.64 0.01 0.26 -0.04 0.00 0.02 -0.57 0.01 0.24 58 59 60 A" A" A' Frequencies -- 3095.8727 3099.6183 3100.3838 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2320 0.1992 5.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 5 1 0.02 -0.04 -0.03 0.00 0.00 0.00 -0.02 0.03 0.03 6 1 -0.02 0.04 -0.03 0.00 0.00 0.00 -0.02 0.03 -0.03 7 1 0.01 -0.02 0.68 0.00 0.00 0.03 0.01 -0.02 0.61 8 1 -0.01 0.02 0.68 0.00 0.00 0.03 0.01 -0.02 -0.61 9 6 -0.01 0.00 0.00 0.00 -0.07 0.00 0.01 0.00 0.01 10 1 0.04 -0.08 0.03 -0.22 0.43 -0.18 -0.05 0.11 -0.04 11 1 0.03 0.05 0.02 0.26 0.37 0.17 -0.06 -0.09 -0.04 12 6 0.01 0.00 0.00 0.00 0.07 0.00 0.01 0.00 -0.01 13 1 -0.03 -0.05 0.02 -0.26 -0.37 0.17 -0.06 -0.09 0.04 14 1 -0.04 0.08 0.03 0.22 -0.43 -0.18 -0.05 0.11 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 21 1 0.13 0.00 0.05 0.01 0.00 0.00 0.29 0.00 0.12 22 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 23 1 -0.13 0.00 0.05 -0.01 0.00 0.00 0.29 0.00 -0.12 61 62 63 A' A" A' Frequencies -- 3119.0326 3183.2215 3205.5120 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4648 8.3747 31.6066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.03 0.02 -0.05 -0.04 2 6 0.00 0.00 0.00 -0.02 0.04 -0.03 0.02 -0.05 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.26 0.52 0.39 -0.26 0.52 0.40 6 1 0.00 0.00 0.00 0.26 -0.52 0.39 -0.26 0.52 -0.40 7 1 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.21 0.42 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.26 0.38 0.17 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.26 0.38 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.21 0.42 0.18 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 897.204471528.165761667.70598 X 0.01113 0.00000 0.99994 Y 0.99994 0.00000 -0.01113 Z 0.00000 1.00000 0.00000 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): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.3 (Joules/Mol) 125.67718 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.52 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.93 1438.04 1474.99 1481.66 1513.80 1534.71 1571.99 1607.84 1637.59 1661.92 1682.43 1713.88 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.88 2191.44 2217.03 2288.51 2429.52 4290.98 4411.85 4414.48 4422.05 4425.78 4441.62 4454.26 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (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= -500.384601 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 130.725 33.758 87.788 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 17.605 Vibration 1 0.606 1.942 3.282 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 0.849213D-77 -77.070983 -177.462498 Total V=0 0.112439D+16 15.050918 34.656020 Vib (Bot) 0.212814D-90 -90.672000 -208.779995 Vib (Bot) 1 0.187443D+01 0.272869 0.628304 Vib (Bot) 2 0.126751D+01 0.102952 0.237057 Vib (Bot) 3 0.829867D+00 -0.080992 -0.186490 Vib (Bot) 4 0.779293D+00 -0.108299 -0.249368 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497328D+00 -0.303357 -0.698505 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799542 Vib (Bot) 8 0.339256D+00 -0.469472 -1.080999 Vib (Bot) 9 0.259568D+00 -0.585748 -1.348736 Vib (V=0) 0.281775D+02 1.449902 3.338522 Vib (V=0) 1 0.243997D+01 0.387384 0.891986 Vib (V=0) 2 0.186257D+01 0.270112 0.621956 Vib (V=0) 3 0.146885D+01 0.166979 0.384483 Vib (V=0) 4 0.142590D+01 0.154090 0.354806 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186662 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 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 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069267 0.000045222 0.000038120 2 6 0.000069267 -0.000045222 0.000038120 3 6 -0.000071120 0.000033114 -0.000026029 4 6 -0.000071120 -0.000033114 -0.000026029 5 1 0.000000708 0.000009012 -0.000004439 6 1 0.000000708 -0.000009012 -0.000004439 7 1 0.000000219 0.000013313 0.000003574 8 1 0.000000219 -0.000013313 0.000003574 9 6 -0.000002882 -0.000059249 0.000021429 10 1 -0.000043317 0.000008755 -0.000009764 11 1 0.000010299 0.000010800 0.000020334 12 6 -0.000002882 0.000059249 0.000021429 13 1 0.000010299 -0.000010800 0.000020334 14 1 -0.000043317 -0.000008755 -0.000009764 15 8 -0.000070822 0.000089627 -0.000085231 16 6 0.000227147 0.000000000 0.000209059 17 1 -0.000094241 0.000000000 -0.000026026 18 1 -0.000060020 0.000000000 -0.000116299 19 8 -0.000070822 -0.000089627 -0.000085231 20 6 0.000051664 -0.000088256 -0.000019218 21 1 0.000019540 0.000013531 0.000027856 22 6 0.000051664 0.000088256 -0.000019218 23 1 0.000019540 -0.000013531 0.000027856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227147 RMS 0.000057875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109905 RMS 0.000024796 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 0.00346 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 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31824 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 0.39405 0.53351 Angle between quadratic step and forces= 72.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056033 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 6.21D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R15 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R16 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R17 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R18 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R19 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R20 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R21 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R22 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R23 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R24 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R25 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A7 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A8 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A12 1.89964 0.00004 0.00000 0.00030 0.00030 1.89995 A13 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A15 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.89964 0.00004 0.00000 0.00030 0.00030 1.89995 A19 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A20 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A23 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A24 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A27 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A28 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A29 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A30 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A31 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A32 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A33 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A34 1.89054 0.00000 0.00000 -0.00027 -0.00027 1.89027 A35 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A36 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A37 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A38 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A39 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A40 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A41 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A42 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A43 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A44 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A45 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A46 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A47 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A48 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A49 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A50 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D3 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D6 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D7 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D8 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D9 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D10 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D11 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D12 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D13 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D14 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D15 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D16 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D17 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D18 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D19 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D20 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D21 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D22 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D23 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D24 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D25 -1.07837 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D26 3.01928 0.00002 0.00000 0.00031 0.00031 3.01958 D27 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D28 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D29 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D30 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D31 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D32 0.99110 0.00002 0.00000 0.00025 0.00025 0.99134 D33 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D34 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D35 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D36 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D37 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D38 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D39 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D40 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D41 1.07837 0.00001 0.00000 0.00024 0.00024 1.07862 D42 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D43 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D44 -3.01928 -0.00002 0.00000 -0.00031 -0.00031 -3.01958 D45 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D46 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D47 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D48 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D49 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D50 -0.99110 -0.00002 0.00000 -0.00025 -0.00025 -0.99134 D51 1.05299 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D52 -3.08302 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D55 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D56 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D57 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D62 2.40312 -0.00002 0.00000 0.00193 0.00193 2.40504 D63 -1.78142 0.00004 0.00000 0.00280 0.00280 -1.77862 D64 0.33333 0.00000 0.00000 0.00238 0.00238 0.33571 D65 1.89054 -0.00001 0.00000 -0.00137 -0.00137 1.88918 D66 -0.19958 0.00000 0.00000 -0.00143 -0.00143 -0.20101 D67 -2.27784 0.00000 0.00000 -0.00128 -0.00128 -2.27912 D68 -0.33333 0.00000 0.00000 -0.00238 -0.00238 -0.33571 D69 -2.40312 0.00002 0.00000 -0.00193 -0.00193 -2.40504 D70 1.78142 -0.00004 0.00000 -0.00280 -0.00280 1.77862 D71 -1.89054 0.00001 0.00000 0.00137 0.00137 -1.88918 D72 2.27784 0.00000 0.00000 0.00128 0.00128 2.27912 D73 0.19958 0.00000 0.00000 0.00143 0.00143 0.20101 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.14030 0.00001 0.00000 0.00042 0.00042 2.14072 D76 -2.12165 0.00000 0.00000 0.00016 0.00016 -2.12149 D77 -2.14030 -0.00001 0.00000 -0.00042 -0.00042 -2.14072 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02124 -0.00001 0.00000 -0.00026 -0.00026 2.02097 D80 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D81 -2.02124 0.00001 0.00000 0.00026 0.00026 -2.02097 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004879 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-3.376958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d)|C9H12O2|CT1515|14- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.0138598528,0.6697615793,-0.6 656437521|C,-2.0138599342,-0.6697611638,-0.6656437521|C,-0.7919302707, -1.2957136593,-0.0258800925|C,-0.7919301133,1.2957139262,-0.0258800925 |H,-2.8195808708,1.2757497472,-1.071725896|H,-2.8195810259,-1.27574923 39,-1.071725896|H,-0.8161072808,-2.3892865257,-0.0484195184|H,-0.81610 69905,2.3892867956,-0.0484195184|C,-0.6943485477,0.7773048399,1.435916 0723|H,0.2152743832,1.1768381138,1.8960221726|H,-1.5405194336,1.168394 3916,2.0095243414|C,-0.6943486422,-0.7773045848,1.4359160723|H,-1.5405 195756,-1.1683940337,2.0095243414|H,0.2152742402,-1.1768379692,1.89602 21726|O,1.6908262597,1.1449332696,-0.2566317394|C,2.2962280532,-0.0000 000541,0.3067134412|H,3.3644540673,-0.000000119,0.0571717995|H,2.17688 40544,-0.0000000469,1.4029849987|O,1.6908261206,-1.1449333043,-0.25663 17394|C,0.4329117106,-0.7773136929,-0.824057229|H,0.4058188217,-1.1855 378947,-1.8390764815|C,0.432911805,0.777313811,-0.824057229|H,0.405818 9658,1.1855380162,-1.8390764815||Version=EM64W-G09RevD.01|State=1-A'|H F=-500.58488|RMSD=3.221e-009|RMSF=5.787e-005|ZeroPoint=0.2002793|Therm al=0.2083243|Dipole=-0.5490072,0.,0.0426741|DipoleDeriv=0.0522774,-0.0 089457,0.1354082,0.0258677,0.0020599,0.0224102,0.1695179,0.0283396,-0. 1416561,0.0522774,0.0089457,0.1354082,-0.0258677,0.0020599,-0.0224103, 0.1695179,-0.0283396,-0.1416561,-0.0934764,-0.0103415,-0.0304574,-0.03 69924,0.2105193,-0.0034245,-0.0297603,0.0071712,0.0197494,-0.0934764,0 .0103415,-0.0304574,0.0369924,0.2105192,0.0034245,-0.0297603,-0.007171 2,0.0197494,-0.0594903,0.0583337,-0.0941018,0.0633452,-0.0012268,0.031 1251,-0.0921555,0.0267132,0.0812332,-0.0594903,-0.0583337,-0.0941018,- 0.0633452,-0.0012268,-0.0311251,-0.0921555,-0.0267132,0.0812332,0.0198 884,-0.0057018,-0.0003293,-0.0085612,-0.1712459,-0.0085596,0.0096558,- 0.0153869,0.0126317,0.0198884,0.0057018,-0.0003293,0.0085612,-0.171245 9,0.0085596,0.0096558,0.0153869,0.0126317,0.1120107,-0.0438041,-0.0192 769,-0.0292723,0.0231314,-0.0106851,0.007568,0.034145,0.0820617,-0.063 5142,-0.0753365,-0.1033574,-0.0332109,0.0008867,-0.0041165,-0.0891435, -0.0427445,-0.0064155,-0.0663233,0.0798752,0.1118329,0.0338599,-0.0152 295,-0.0337644,0.0783916,-0.0315559,-0.0355428,0.1120107,0.0438041,-0. 0192769,0.0292723,0.0231314,0.0106851,0.007568,-0.034145,0.0820617,-0. 0663233,-0.0798752,0.1118329,-0.0338598,-0.0152295,0.0337644,0.0783916 ,0.0315559,-0.0355428,-0.0635142,0.0753365,-0.1033574,0.0332109,0.0008 867,0.0041166,-0.0891435,0.0427446,-0.0064155,-1.0058625,0.0658551,-0. 2160498,0.0640494,-0.588176,0.0847594,-0.3045942,0.0829284,-0.4779165, 0.9415385,0.,0.1622674,0.,0.8342578,0.,0.3133742,0.,0.7484751,-0.25912 08,0.,0.0130916,0.,0.0271391,0.,0.0558982,0.,0.0039962,-0.0217138,0.,0 .0519069,0.,-0.0374729,0.,-0.057061,0.,-0.2579801,-1.0058626,-0.065855 1,-0.2160498,-0.0640494,-0.588176,-0.0847594,-0.3045942,-0.0829283,-0. 4779165,0.8119651,0.01601,0.1055832,-0.0844726,0.1311979,-0.0291553,0. 093078,0.0755942,0.3765658,-0.0378268,-0.0165412,-0.0028846,-0.0004649 ,-0.0038791,-0.0505172,0.0013365,-0.0777073,-0.1579565,0.8119651,-0.01 60101,0.1055832,0.0844725,0.1311979,0.0291553,0.093078,-0.0755942,0.37 65658,-0.0378268,0.0165412,-0.0028846,0.0004649,-0.0038791,0.0505172,0 .0013365,0.0777073,-0.1579565|Polar=96.2421528,-0.0000006,87.3992575,6 .4696962,-0.0000004,78.9718775|PG=CS [SG(C1H2),X(C8H10O2)]|NImag=0||0. 50403640,-0.08566027,0.82503494,0.18045042,-0.04396460,0.23777935,-0.1 0145776,-0.00196055,-0.02291949,0.50403642,0.00196050,-0.53234447,0.00 069544,0.08566031,0.82503492,-0.02291949,-0.00069543,-0.06577462,0.180 45043,0.04396458,0.23777935,0.00250212,0.02141647,-0.00119616,-0.15214 905,0.02766984,-0.04165639,0.42162577,0.02957947,-0.02062639,0.0155104 2,0.03631721,-0.11240504,0.01936806,-0.01377493,0.65553830,0.00057366, 0.01199846,0.00301501,-0.04416464,0.01623350,-0.08609615,0.01667133,-0 .01049924,0.41450043,-0.15214906,-0.02766984,-0.04165639,0.00250211,-0 .02141647,-0.00119617,-0.00904600,0.00082653,-0.00113702,0.42162577,-0 .03631721,-0.11240503,-0.01936806,-0.02957947,-0.02062638,-0.01551042, -0.00082653,-0.00404986,0.00036423,0.01377496,0.65553830,-0.04416464,- 0.01623350,-0.08609615,0.00057366,-0.01199846,0.00301501,-0.00113702,- 0.00036423,-0.01017279,0.01667133,0.01049924,0.41450043,-0.20876439,0. 11825036,-0.08865293,0.00447224,-0.00208079,-0.00040344,0.00359896,-0. 00011232,-0.00377862,-0.00979873,0.01319052,-0.00594837,0.21407968,0.1 1465432,-0.14396531,0.05745828,0.02643784,-0.01118994,0.01349561,-0.00 206046,-0.00537884,-0.00147488,-0.01095607,0.01003332,-0.00480024,-0.1 2661485,0.14990973,-0.08845410,0.05963341,-0.07799920,-0.00012386,-0.0 0121662,0.00519665,-0.00453379,-0.00011859,0.00917679,-0.00729959,0.00 680313,0.00085513,0.09688161,-0.06375212,0.07092065,0.00447224,0.00208 078,-0.00040344,-0.20876442,-0.11825035,-0.08865294,-0.00979873,-0.013 19052,-0.00594836,0.00359896,0.00011232,-0.00377862,-0.00068750,-0.000 45406,0.00308783,0.21407971,-0.02643784,-0.01118993,-0.01349561,-0.114 65432,-0.14396529,-0.05745827,0.01095607,0.01003332,0.00480024,0.00206 046,-0.00537884,0.00147488,0.00045406,0.00123769,0.00020684,0.12661484 ,0.14990970,-0.00012386,0.00121662,0.00519665,-0.08845411,-0.05963340, -0.07799920,-0.00729959,-0.00680313,0.00085513,-0.00453379,0.00011859, 0.00917679,0.00308783,-0.00020684,-0.00531840,0.09688162,0.06375210,0. 07092065,-0.00514515,0.00124372,-0.00313006,0.00207756,0.02980038,0.00 167578,-0.04992439,-0.00720520,-0.00084924,-0.00057062,-0.00001741,-0. 00003675,0.00015528,0.00159627,-0.00013044,0.00124664,-0.00085479,0.00 058984,0.05355510,0.00225065,-0.00011848,0.00121803,-0.00188526,-0.009 57202,-0.00091324,-0.00543452,-0.31465764,-0.00466177,-0.00002208,0.00 098776,0.00000379,-0.00010116,-0.00054093,-0.00007147,0.00026567,0.000 88430,0.00013389,0.00642834,0.33837453,-0.00310769,0.00073348,-0.00053 153,0.00185419,0.01490900,-0.00080744,-0.00043975,-0.00690355,-0.04904 007,0.00004234,0.00012035,-0.00073946,-0.00016641,0.00080215,0.0003680 0,0.00059418,-0.00037430,0.00033276,0.00020000,0.00549009,0.05491349,0 .00207756,-0.02980039,0.00167578,-0.00514515,-0.00124372,-0.00313006,- 0.00057062,0.00001741,-0.00003675,-0.04992439,0.00720517,-0.00084924,0 .00124664,0.00085479,0.00058984,0.00015528,-0.00159627,-0.00013044,0.0 0013505,0.00000906,-0.00001195,0.05355510,0.00188526,-0.00957202,0.000 91324,-0.00225065,-0.00011848,-0.00121803,0.00002208,0.00098776,-0.000 00379,0.00543449,-0.31465764,0.00466177,-0.00026567,0.00088430,-0.0001 3389,0.00010116,-0.00054093,0.00007147,-0.00000906,0.00000147,0.000011 58,-0.00642831,0.33837454,0.00185419,-0.01490900,-0.00080744,-0.003107 69,-0.00073348,-0.00053153,0.00004234,-0.00012035,-0.00073946,-0.00043 975,0.00690355,-0.04904007,0.00059418,0.00037430,0.00033276,-0.0001664 1,-0.00080215,0.00036800,-0.00001195,-0.00001158,0.00017667,0.00020000 ,-0.00549009,0.05491349,-0.00605506,0.00439887,-0.02824196,-0.00115474 ,-0.00201563,-0.00175062,-0.00103191,-0.00104581,-0.00262274,-0.071668 86,0.00301852,-0.00536103,-0.00244502,-0.00143571,-0.00083098,-0.00050 884,0.00014210,0.00149384,0.00102071,-0.00005449,-0.00058910,-0.000247 35,0.00024982,-0.00061162,0.61050373,0.00606149,0.00818166,-0.00774182 ,0.00128932,-0.00580444,-0.00069027,-0.00433931,-0.01710999,-0.0152421 4,-0.00087128,-0.08836310,0.01657492,-0.00159984,-0.00041972,0.0002896 9,-0.00012323,-0.00021754,0.00147257,0.00004561,0.00099129,-0.00043096 ,0.00225228,-0.00845136,0.03234276,0.00549542,0.45470153,-0.01317701,- 0.00515986,-0.02217194,-0.00203684,0.00419086,0.00162784,0.00210612,-0 .03088645,0.00295873,0.00119965,0.02315660,-0.13944431,0.00064360,-0.0 0021460,-0.00096088,-0.00007702,0.00047551,0.00040072,-0.00051523,-0.0 0157478,-0.00609688,-0.00002104,0.00012018,-0.00020248,-0.01241507,0.0 7313612,0.47859150,0.00043058,-0.00039621,-0.00074017,-0.00014849,0.00 092555,-0.00044817,0.00047828,0.00076813,0.00032427,-0.00054649,-0.000 22594,-0.00061015,0.00007284,-0.00002302,-0.00016927,-0.00004357,-0.00 002511,0.00009716,-0.00003293,0.00006174,0.00016033,0.00008232,0.00034 017,-0.00037628,-0.23525540,-0.07921460,-0.09097214,0.25451930,-0.0008 4582,-0.00000233,0.00214874,0.00086315,-0.00011164,0.00104103,-0.00063 213,-0.00356596,0.00064537,0.01060834,0.00421149,0.00516910,0.00033102 ,0.00011682,-0.00003732,0.00001983,0.00008914,-0.00016021,-0.00003645, -0.00031109,-0.00126525,0.00026909,0.00033812,-0.00061793,-0.07811816, -0.08221801,-0.04140768,0.08337653,0.09146946,0.00077178,0.00268972,-0 .00507253,-0.00045435,-0.00041196,-0.00025811,0.00004930,0.00007195,-0 .00118891,-0.02681989,-0.01084804,-0.01554128,-0.00079412,-0.00051454, -0.00049810,-0.00008971,-0.00013836,0.00045518,0.00005219,-0.00008160, -0.00011549,0.00019800,0.00027351,0.00114283,-0.08824639,-0.04138920,- 0.09202742,0.09954243,0.04183051,0.10058248,0.00113987,-0.00066013,-0. 00081998,-0.00020061,0.00054898,-0.00000268,0.00056933,-0.00067798,0.0 0013283,0.00267075,-0.00168961,-0.00283693,0.00015720,0.00015702,0.000 14036,0.00000586,0.00000513,0.00002123,-0.00002523,-0.00006632,-0.0000 7645,0.00010989,-0.00038566,0.00054151,-0.21304625,0.07282919,0.107371 20,-0.02177608,0.00956622,0.01516350,0.22645828,-0.00054184,0.00027892 ,-0.00068193,0.00029152,-0.00012929,0.00029149,0.00071111,-0.00386835, 0.00143673,-0.01001201,0.00433252,0.00654988,0.00004115,0.00005828,-0. 00011436,-0.00009361,0.00006296,-0.00005602,-0.00013072,-0.00032652,-0 .00120070,-0.00035534,0.00046176,-0.00058435,0.07227745,-0.07902830,-0 .04937086,-0.00875244,0.00433522,0.00683237,-0.07701406,0.08966238,0.0 0163283,0.00118133,0.00156883,0.00005154,-0.00100735,0.00071555,-0.000 74446,-0.00040655,-0.00045844,0.02419566,-0.01087036,-0.01938078,-0.00 007909,-0.00001794,-0.00028523,0.00000128,-0.00005184,-0.00012404,-0.0 0005954,-0.00006765,-0.00011397,-0.00010711,0.00025836,0.00129940,0.10 550477,-0.05017037,-0.11780056,-0.01109300,0.00569658,0.00874708,-0.11 623581,0.04985746,0.12918787,-0.00115474,0.00201563,-0.00175062,-0.006 05506,-0.00439887,-0.02824196,-0.07166886,-0.00301853,-0.00536103,-0.0 0103191,0.00104581,-0.00262273,-0.00050884,-0.00014210,0.00149384,-0.0 0244502,0.00143571,-0.00083098,-0.00024735,-0.00024982,-0.00061163,0.0 0102071,0.00005449,-0.00058910,-0.08115723,-0.00177565,0.00052159,0.00 235426,-0.02513973,0.00106055,0.00124985,0.02355576,-0.00125866,0.6105 0373,-0.00128932,-0.00580444,0.00069027,-0.00606149,0.00818166,0.00774 182,0.00087128,-0.08836310,-0.01657492,0.00433931,-0.01711000,0.015242 14,0.00012323,-0.00021754,-0.00147257,0.00159984,-0.00041972,-0.000289 69,-0.00225228,-0.00845136,-0.03234276,-0.00004561,0.00099129,0.000430 96,0.00177564,-0.16302331,-0.00418303,0.00225409,-0.01186403,0.0021172 9,-0.00250159,-0.01341456,0.00163219,-0.00549544,0.45470153,-0.0020368 4,-0.00419086,0.00162784,-0.01317701,0.00515986,-0.02217194,0.00119965 ,-0.02315660,-0.13944431,0.00210613,0.03088645,0.00295873,-0.00007702, -0.00047551,0.00040072,0.00064360,0.00021460,-0.00096088,-0.00002104,- 0.00012018,-0.00020248,-0.00051523,0.00157478,-0.00609688,0.00052159,0 .00418303,-0.07890717,0.00211502,-0.01156233,0.00019236,-0.00255631,-0 .01564966,0.00138923,-0.01241508,-0.07313612,0.47859150,-0.00020061,-0 .00054898,-0.00000268,0.00113987,0.00066013,-0.00081998,0.00267075,0.0 0168961,-0.00283693,0.00056933,0.00067798,0.00013283,0.00000586,-0.000 00513,0.00002123,0.00015719,-0.00015702,0.00014036,0.00010989,0.000385 66,0.00054151,-0.00002523,0.00006632,-0.00007645,0.00124985,0.00250159 ,-0.00255631,0.00066893,-0.00033183,0.00007718,0.00187414,0.00010410,- 0.00018336,-0.21304627,-0.07282917,0.10737121,0.22645830,-0.00029152,- 0.00012929,-0.00029149,0.00054184,0.00027892,0.00068193,0.01001201,0.0 0433251,-0.00654988,-0.00071111,-0.00386835,-0.00143673,0.00009361,0.0 0006296,0.00005602,-0.00004115,0.00005828,0.00011436,0.00035534,0.0004 6176,0.00058435,0.00013071,-0.00032652,0.00120070,-0.02355577,-0.01341 455,0.01564966,-0.00009739,-0.00374757,0.00079010,-0.00010410,0.001635 93,0.00018435,-0.07227744,-0.07902828,0.04937085,0.07701405,0.08966237 ,0.00005154,0.00100735,0.00071555,0.00163283,-0.00118133,0.00156883,0. 02419566,0.01087036,-0.01938078,-0.00074446,0.00040655,-0.00045844,0.0 0000128,0.00005184,-0.00012404,-0.00007909,0.00001794,-0.00028523,-0.0 0010711,-0.00025836,0.00129940,-0.00005954,0.00006765,-0.00011397,-0.0 0125866,-0.00163219,0.00138923,-0.00021172,-0.00060301,-0.00012060,-0. 00018336,-0.00018435,0.00135203,0.10550478,0.05017036,-0.11780056,-0.1 1623581,-0.04985745,0.12918787,-0.00014849,-0.00092555,-0.00044817,0.0 0043058,0.00039621,-0.00074017,-0.00054649,0.00022594,-0.00061015,0.00 047828,-0.00076813,0.00032427,-0.00004357,0.00002511,0.00009716,0.0000 7284,0.00002303,-0.00016927,0.00008232,-0.00034017,-0.00037628,-0.0000 3293,-0.00006174,0.00016033,0.00235427,-0.00225409,0.00211502,0.001568 96,0.00006633,0.00019816,0.00066893,0.00009739,-0.00021172,-0.23525538 ,0.07921462,-0.09097213,-0.02177608,0.00875244,-0.01109300,0.25451928, -0.00086315,-0.00011164,-0.00104103,0.00084582,-0.00000233,-0.00214874 ,-0.01060834,0.00421150,-0.00516910,0.00063213,-0.00356596,-0.00064537 ,-0.00001983,0.00008914,0.00016021,-0.00033102,0.00011682,0.00003732,- 0.00026909,0.00033812,0.00061793,0.00003645,-0.00031109,0.00126525,0.0 2513973,-0.01186403,0.01156233,-0.00006633,0.00152218,0.00010426,0.000 33183,-0.00374757,0.00060301,0.07811818,-0.08221803,0.04140769,-0.0095 6621,0.00433522,-0.00569658,-0.08337655,0.09146948,-0.00045435,0.00041 196,-0.00025811,0.00077178,-0.00268972,-0.00507253,-0.02681988,0.01084 804,-0.01554128,0.00004930,-0.00007195,-0.00118891,-0.00008971,0.00013 836,0.00045518,-0.00079412,0.00051454,-0.00049810,0.00019800,-0.000273 51,0.00114283,0.00005219,0.00008160,-0.00011549,0.00106055,-0.00211729 ,0.00019236,0.00019816,-0.00010426,0.00108228,0.00007718,-0.00079010,- 0.00012060,-0.08824638,0.04138921,-0.09202742,0.01516350,-0.00683237,0 .00874708,0.09954243,-0.04183052,0.10058248,-0.00333086,0.00436765,0.0 0586899,-0.00032464,0.00029182,-0.00138897,0.00014951,-0.00175596,0.00 025204,-0.03791580,-0.01267683,-0.01348327,-0.00175523,-0.00121499,-0. 00058403,0.00056528,-0.00057798,-0.00058365,-0.00094692,-0.00059815,0. 00059121,0.00206838,0.00050523,-0.00044781,0.00049050,0.00057349,-0.00 290237,-0.00031644,0.00016145,0.00060331,0.00036353,0.00006300,0.00003 484,0.00014771,0.00027838,-0.00072032,0.00028973,-0.00031261,0.0001042 8,0.00032760,-0.00070238,0.00111816,0.33806973,0.00146999,0.00055657,- 0.00323217,0.00164572,-0.00048832,0.00133579,0.00006097,-0.00270283,-0 .00103208,0.00596416,0.00692384,0.00656763,0.00042224,0.00033753,0.000 29474,-0.00042081,0.00037695,0.00008936,-0.00090156,0.00017656,0.00084 368,-0.00157735,0.00137588,0.00086671,-0.00018900,-0.00043812,-0.00018 931,0.00052002,-0.00022305,0.00128048,0.00032585,0.00036875,-0.0001317 5,0.00008304,-0.00053776,-0.00015346,-0.00022062,0.00046231,0.00026346 ,0.00021621,0.00039687,-0.00065688,-0.00866755,0.33874721,0.00238922,0 .00002706,0.00209676,0.00046644,0.00027883,0.00023203,0.00083897,-0.00 146571,-0.00064796,0.00184499,0.00158782,0.00833365,0.00026801,0.00014 904,-0.00025422,0.00015042,-0.00015751,-0.00020068,-0.00074113,-0.0001 8918,0.00055963,0.00003359,0.00031589,0.00013715,-0.00160672,0.0002986 7,-0.00070990,0.00112984,0.00079704,0.00143934,0.00090021,0.00002224,0 .00131986,-0.00043573,0.00011967,-0.00048132,0.00024400,0.00011505,0.0 0025702,0.00026366,-0.00054516,0.00045612,0.14825248,-0.05789918,0.171 13196,-0.00102821,-0.00041297,0.00013677,-0.00102821,0.00041297,0.0001 3677,-0.00261867,0.00096173,-0.00207938,-0.00261867,-0.00096173,-0.002 07938,0.00010289,-0.00003931,0.00003168,0.00010289,0.00003931,0.000031 68,0.00051128,0.00014670,-0.00034392,0.00051128,-0.00014670,-0.0003439 2,-0.00027834,0.00051629,0.00092070,-0.00110483,-0.00028921,0.00101706 ,0.00003714,-0.00006739,-0.00037153,-0.00027834,-0.00051629,0.00092070 ,0.00003714,0.00006739,-0.00037153,-0.00110483,0.00028921,0.00101706,- 0.11073630,0.01700795,-0.03435429,0.66149339,0.00029455,0.00084366,0.0 0293973,-0.00029455,0.00084365,-0.00293973,0.00378151,-0.00331910,0.00 082074,-0.00378151,-0.00331909,-0.00082074,-0.00076075,-0.00067943,-0. 00021173,0.00076075,-0.00067943,0.00021173,-0.00088199,-0.00063052,0.0 0013443,0.00088199,-0.00063052,-0.00013443,-0.00022114,0.00171111,0.00 007757,0.00042366,-0.00033839,-0.00204988,-0.00040765,-0.00075686,0.00 041822,0.00022114,0.00171111,-0.00007757,0.00040765,-0.00075686,-0.000 41822,-0.00042366,-0.00033839,0.00204988,0.03995445,-0.14791700,0.0524 3008,-0.00000002,0.38549963,0.00034276,-0.00094064,-0.00130255,0.00034 276,0.00094064,-0.00130255,0.00343099,-0.00073130,0.00168356,0.0034309 9,0.00073130,0.00168356,0.00012938,0.00001035,0.00036311,0.00012938,-0 .00001035,0.00036311,0.00004021,0.00001931,-0.00045010,0.00004021,-0.0 0001931,-0.00045010,0.00162843,0.00023445,0.00132362,0.00085280,-0.002 07277,-0.00060704,-0.00078497,-0.00000450,-0.00061498,0.00162843,-0.00 023445,0.00132362,-0.00078497,0.00000450,-0.00061498,0.00085280,0.0020 7277,-0.00060704,-0.03762309,0.03815412,-0.09569087,-0.00624634,0.,0.5 8960398,-0.00031272,-0.00003255,0.00014515,-0.00031272,0.00003255,0.00 014515,-0.00047399,0.00031351,-0.00066006,-0.00047399,-0.00031351,-0.0 0066006,-0.00009132,-0.00001471,-0.00001566,-0.00009132,0.00001471,-0. 00001566,0.00001526,-0.00005691,0.00002728,0.00001526,0.00005691,0.000 02728,0.00003342,-0.00001001,-0.00002387,0.00006571,-0.00002661,-0.000 08580,-0.00007324,-0.00000417,0.00005246,0.00003342,0.00001001,-0.0000 2387,-0.00007324,0.00000417,0.00005246,0.00006571,0.00002661,-0.000085 80,-0.01291590,0.00943373,-0.00593346,-0.28617298,0.00000001,0.0675362 8,0.31626474,0.00015272,-0.00023817,-0.00058793,-0.00015272,-0.0002381 7,0.00058793,-0.00146874,0.00077635,-0.00095317,0.00146874,0.00077635, 0.00095317,0.00014628,0.00010919,0.00005764,-0.00014628,0.00010919,-0. 00005764,0.00011464,0.00005315,-0.00004844,-0.00011464,0.00005315,0.00 004844,-0.00007376,-0.00007255,0.00010868,0.00004164,0.00001837,0.0001 1158,0.00000724,0.00005311,-0.00005071,0.00007376,-0.00007255,-0.00010 868,-0.00000724,0.00005311,0.00005071,-0.00004164,0.00001837,-0.000111 58,0.03361690,-0.00426120,0.00495700,0.00000001,-0.04964094,0.,-0.0000 0002,0.05946192,-0.00040446,-0.00015889,0.00016822,-0.00040446,0.00015 889,0.00016822,-0.00042374,0.00012596,-0.00059709,-0.00042374,-0.00012 596,-0.00059709,-0.00002409,-0.00001556,0.00000011,-0.00002409,0.00001 556,0.00000011,0.00000713,0.00000708,0.00006715,0.00000713,-0.00000708 ,0.00006715,-0.00021458,-0.00003717,-0.00042630,0.00006236,0.00044290, 0.00021113,0.00024106,0.00001914,0.00013900,-0.00021458,0.00003717,-0. 00042630,0.00024106,-0.00001914,0.00013900,0.00006236,-0.00044290,0.00 021113,-0.02014927,0.00314952,0.00574473,0.07752269,0.,-0.08044642,-0. 06357145,0.,0.07781678,-0.00006522,-0.00001690,0.00019854,-0.00006522, 0.00001690,0.00019854,0.00017517,-0.00003466,-0.00017748,0.00017517,0. 00003466,-0.00017748,0.00002501,0.00000381,-0.00003791,0.00002501,-0.0 0000381,-0.00003791,-0.00000813,0.00002663,0.00005636,-0.00000813,-0.0 0002663,0.00005636,-0.00070977,0.00004734,-0.00022335,-0.00029746,0.00 054987,0.00013931,0.00007782,-0.00003987,0.00016169,-0.00070977,-0.000 04734,-0.00022335,0.00007782,0.00003987,0.00016169,-0.00029746,-0.0005 4987,0.00013931,0.00429010,0.00708640,-0.02152419,-0.07140007,0.,0.046 50466,-0.00366431,0.,0.03157693,0.06654279,-0.00000642,-0.00004954,-0. 00023623,0.00000642,-0.00004954,0.00023623,0.00002047,0.00013274,-0.00 002537,-0.00002047,0.00013274,0.00002537,0.00005996,0.00005452,-0.0000 0619,-0.00005996,0.00005452,0.00000619,0.00010396,0.00006593,-0.000051 72,-0.00010396,0.00006593,0.00005172,0.00059918,0.00012810,0.00039215, 0.00018737,-0.00035117,-0.00009001,-0.00006556,-0.00000776,-0.00019035 ,-0.00059918,0.00012810,-0.00039215,0.00006556,-0.00000776,0.00019035, -0.00018737,-0.00035117,0.00009001,0.01010065,-0.01068829,0.03328647,0 .,-0.04522087,0.,0.,0.00683573,0.,0.,0.06348511,-0.00004279,0.00001903 ,0.00032294,-0.00004279,-0.00001903,0.00032294,-0.00026521,0.00016692, -0.00017158,-0.00026521,-0.00016692,-0.00017158,-0.00000186,0.00000436 ,-0.00005476,-0.00000186,-0.00000436,-0.00005476,-0.00005808,-0.000011 24,0.00015903,-0.00005808,0.00001124,0.00015903,-0.00026580,-0.0000360 4,-0.00063604,0.00011271,0.00071023,0.00028571,0.00043898,0.00005221,0 .00029004,-0.00026580,0.00003604,-0.00063604,0.00043898,-0.00005221,0. 00029004,0.00011271,-0.00071023,0.00028571,-0.00783153,0.01446138,-0.0 1191995,0.03974566,0.,-0.27931946,0.00375199,0.,-0.00797313,-0.0332493 2,0.,0.31150543,-0.00032464,-0.00029182,-0.00138897,-0.00333086,-0.004 36765,0.00586899,-0.03791580,0.01267683,-0.01348327,0.00014951,0.00175 596,0.00025204,0.00056528,0.00057798,-0.00058365,-0.00175523,0.0012149 9,-0.00058403,0.00206838,-0.00050523,-0.00044781,-0.00094692,0.0005981 5,0.00059121,0.00014771,-0.00027838,-0.00072032,0.00032760,0.00070238, 0.00111816,0.00028973,0.00031261,0.00010428,0.00049050,-0.00057349,-0. 00290237,0.00036353,-0.00006300,0.00003484,-0.00031644,-0.00016145,0.0 0060331,0.01186035,-0.01254958,0.00548711,-0.11073630,-0.03995445,-0.0 3762310,-0.01291591,-0.03361690,-0.02014927,0.00429009,-0.01010065,-0. 00783153,0.33806973,-0.00164572,-0.00048832,-0.00133579,-0.00146999,0. 00055657,0.00323217,-0.00596416,0.00692384,-0.00656763,-0.00006097,-0. 00270283,0.00103208,0.00042081,0.00037695,-0.00008936,-0.00042224,0.00 033753,-0.00029474,0.00157735,0.00137588,-0.00086671,0.00090156,0.0001 7656,-0.00084368,-0.00008304,-0.00053776,0.00015346,-0.00021621,0.0003 9687,0.00065688,0.00022062,0.00046231,-0.00026346,0.00018900,-0.000438 12,0.00018931,-0.00032585,0.00036875,0.00013175,-0.00052002,-0.0002230 5,-0.00128048,0.01254957,-0.06941843,0.00169715,-0.01700795,-0.1479169 9,-0.03815412,-0.00943372,-0.00426120,-0.00314951,-0.00708640,-0.01068 829,-0.01446138,0.00866755,0.33874721,0.00046644,-0.00027883,0.0002320 3,0.00238922,-0.00002706,0.00209676,0.00184499,-0.00158782,0.00833365, 0.00083897,0.00146571,-0.00064796,0.00015042,0.00015751,-0.00020068,0. 00026801,-0.00014904,-0.00025422,0.00003359,-0.00031589,0.00013715,-0. 00074113,0.00018918,0.00055963,-0.00043573,-0.00011967,-0.00048132,0.0 0026366,0.00054516,0.00045612,0.00024400,-0.00011505,0.00025702,-0.001 60672,-0.00029867,-0.00070990,0.00090021,-0.00002224,0.00131986,0.0011 2984,-0.00079704,0.00143934,0.00548711,-0.00169715,0.01346442,-0.03435 430,-0.05243008,-0.09569087,-0.00593346,-0.00495700,0.00574473,-0.0215 2419,-0.03328647,-0.01191995,0.14825249,0.05789916,0.17113196,-0.00003 560,-0.00210916,0.00032832,-0.03617335,0.00426175,0.00166862,-0.097331 04,-0.02763151,0.04094325,0.00163598,0.02359790,0.00073433,0.00018547, -0.00108938,-0.00035308,-0.00026649,0.00025916,0.00068377,-0.00127491, 0.00050654,-0.00003464,-0.00372006,0.00050117,0.00293052,0.00079153,-0 .00002914,0.00027245,-0.00046410,-0.00082589,-0.00082816,-0.00031415,- 0.00043472,-0.00025097,0.00199868,0.00288526,0.00903314,-0.00051190,-0 .00054343,-0.00293776,-0.00066137,0.00061946,-0.00261696,-0.02448043,- 0.01221602,-0.01409251,-0.03584959,-0.03820797,-0.01723746,0.00070753, 0.00004261,-0.00162543,0.00145860,0.00593191,0.00366724,-0.14815798,0. 01905037,-0.05017616,0.44635124,0.00253589,-0.00420340,-0.00020186,0.0 0563052,0.00633079,-0.01099750,-0.01557548,-0.09498731,0.01596276,0.01 326516,-0.01384929,-0.00466602,-0.00105089,-0.00037822,0.00088093,0.00 100897,-0.00066127,0.00133713,-0.02937544,-0.01045407,0.01908857,-0.00 069194,0.00106251,0.00045906,-0.00083553,0.00006775,0.00044471,-0.0000 7044,0.00008819,-0.00046968,-0.00017962,-0.00025548,0.00113613,0.00779 380,0.00572362,-0.00417874,0.00031010,-0.00058227,-0.00312958,-0.00024 933,0.00015382,0.00098802,-0.01992871,-0.02397101,-0.00955565,-0.02562 362,0.00963880,-0.00941745,-0.00162602,-0.00478433,-0.00152469,-0.0005 0649,-0.00248955,-0.00088086,0.04815755,-0.09545436,0.01377442,0.02321 806,0.47360211,-0.00255476,0.00324488,0.00022986,-0.00904605,-0.007624 54,0.00658547,0.03107795,0.01408050,-0.10375324,-0.00125238,-0.0198479 0,0.00206103,0.00036170,0.00029532,-0.00063713,-0.00246312,0.00151296, -0.00179838,-0.00013486,-0.00010467,-0.00010458,0.00349976,-0.00138573 ,-0.00157551,0.00083273,0.00053736,0.00153893,-0.00002994,-0.00007350, 0.00008443,-0.00031684,0.00056956,0.00018772,0.03041424,0.00854651,-0. 02738706,-0.00139436,-0.00267396,-0.00658198,0.00002538,0.00104180,0.0 0029662,-0.01227703,-0.00819994,-0.00407475,-0.02168087,-0.01332629,-0 .01775869,0.00277521,0.00388134,0.00008757,-0.00072473,-0.00212327,0.0 0001779,-0.04987558,-0.00214864,-0.08268194,0.01676349,0.09110676,0.58 879096,0.00036710,0.00001904,-0.00043266,0.00131998,-0.00095454,0.0013 1110,-0.00081177,0.00891072,0.02413298,0.00048146,0.00024175,-0.000019 03,-0.00007674,0.00007989,0.00013230,-0.00022950,0.00007809,-0.0000432 5,0.00094048,-0.00019180,-0.00073251,-0.00002223,0.00007391,-0.0000597 7,-0.00007648,-0.00067926,-0.00034532,-0.00003147,0.00019955,0.0000390 9,0.00001601,0.00006726,-0.00003129,-0.00495515,-0.00244804,0.00180242 ,0.00025915,0.00061862,0.00182494,0.00010983,-0.00015154,-0.00009464,0 .00049627,-0.00042578,0.00135443,-0.00099553,0.00508349,-0.00467633,-0 .00016846,-0.00024682,-0.00023306,-0.00068532,-0.00174205,-0.00087782, -0.01823817,-0.01198237,-0.03475920,-0.04438788,0.00144879,0.00790278, 0.06495098,-0.00027509,0.00010252,-0.00003822,0.00104014,-0.00008028,0 .00035492,-0.00291460,0.00595409,0.01250378,-0.00134256,-0.00400672,0. 00067786,0.00011426,0.00008165,0.00002673,0.00003243,0.00007912,-0.000 15201,0.00095572,0.00070852,-0.00006637,0.00097929,-0.00041915,-0.0006 7423,-0.00014072,-0.00016380,0.00046887,0.00000426,0.00004869,0.000063 60,0.00004612,0.00009647,-0.00006003,-0.00246582,-0.00037847,0.0011288 8,-0.00002417,0.00030833,0.00080885,0.00006480,-0.00005515,-0.00015904 ,-0.00286284,-0.00196917,-0.00181230,0.00069863,-0.00387119,0.00170717 ,-0.00014704,0.00001771,-0.00001819,0.00008567,0.00065504,0.00010112,0 .00500705,0.00834706,0.01068292,-0.00303253,-0.09064659,-0.09617083,0. 00188414,0.09389144,-0.00062219,-0.00154520,0.00010661,-0.00142461,0.0 0171104,0.00036896,0.00328831,-0.00749419,-0.01605260,0.00102278,0.000 35241,0.00070033,0.00003013,-0.00003270,0.00000949,0.00033063,-0.00008 078,0.00005243,-0.00053057,0.00043193,0.00058969,0.00002950,0.00003473 ,0.00003173,-0.00023341,0.00077273,0.00011370,-0.00005425,-0.00003035, 0.00004107,0.00001510,-0.00006956,0.00007784,0.00322827,0.00168868,-0. 00088436,-0.00007946,-0.00051641,-0.00105090,-0.00017905,0.00005026,0. 00041286,0.00108055,0.00019980,0.00105994,0.00121278,0.00429013,-0.001 86511,-0.00013966,-0.00007661,-0.00009314,-0.00028437,-0.00092943,-0.0 0039959,-0.01552605,-0.00353660,-0.00957101,0.00437914,-0.09541171,-0. 27420743,0.00478034,0.09746792,0.29571482,-0.03617335,-0.00426174,0.00 166862,-0.00003560,0.00210916,0.00032832,0.00163597,-0.02359790,0.0007 3433,-0.09733104,0.02763151,0.04094325,-0.00026649,-0.00025916,0.00068 377,0.00018547,0.00108938,-0.00035308,-0.00372006,-0.00050117,0.002930 52,-0.00127490,-0.00050654,-0.00003464,0.00199868,-0.00288526,0.009033 14,-0.00066137,-0.00061946,-0.00261696,-0.00051190,0.00054343,-0.00293 776,0.00079153,0.00002914,0.00027245,-0.00031415,0.00043472,-0.0002509 7,-0.00046410,0.00082589,-0.00082816,-0.14815799,-0.01905036,-0.050176 16,-0.03584959,0.03820798,-0.01723746,0.00070753,-0.00004261,-0.001625 43,0.00145860,-0.00593191,0.00366724,-0.02448043,0.01221602,-0.0140925 1,-0.06039947,-0.00780441,0.00907552,0.00089930,0.00255886,-0.00032665 ,0.44635123,-0.00563052,0.00633079,0.01099750,-0.00253589,-0.00420340, 0.00020186,-0.01326516,-0.01384929,0.00466602,0.01557548,-0.09498732,- 0.01596276,-0.00100897,-0.00066127,-0.00133713,0.00105089,-0.00037822, -0.00088093,0.00069194,0.00106251,-0.00045906,0.02937544,-0.01045408,- 0.01908857,-0.00779380,0.00572362,0.00417874,0.00024933,0.00015382,-0. 00098802,-0.00031010,-0.00058227,0.00312958,0.00083553,0.00006775,-0.0 0044471,0.00017962,-0.00025548,-0.00113613,0.00007044,0.00008819,0.000 46968,-0.04815755,-0.09545435,-0.01377441,0.02562363,0.00963880,0.0094 1745,0.00162602,-0.00478433,0.00152469,0.00050649,-0.00248955,0.000880 86,0.01992871,-0.02397101,0.00955566,0.00780440,-0.14430133,0.00171694 ,-0.00014907,-0.00964910,0.00302781,-0.02321806,0.47360212,-0.00904605 ,0.00762454,0.00658547,-0.00255477,-0.00324488,0.00022986,-0.00125238, 0.01984790,0.00206103,0.03107795,-0.01408050,-0.10375324,-0.00246312,- 0.00151296,-0.00179838,0.00036170,-0.00029532,-0.00063713,0.00349976,0 .00138573,-0.00157551,-0.00013486,0.00010467,-0.00010458,0.03041424,-0 .00854651,-0.02738706,0.00002538,-0.00104180,0.00029662,-0.00139436,0. 00267396,-0.00658198,0.00083273,-0.00053736,0.00153893,-0.00031684,-0. 00056956,0.00018772,-0.00002994,0.00007350,0.00008443,-0.04987558,0.00 214864,-0.08268194,-0.02168087,0.01332629,-0.01775869,0.00277521,-0.00 388134,0.00008757,-0.00072473,0.00212327,0.00001779,-0.01227703,0.0081 9994,-0.00407475,0.00907552,-0.00171694,-0.08282715,-0.00097823,-0.027 14533,0.00350747,0.01676347,-0.09110676,0.58879096,0.00131998,0.000954 54,0.00131110,0.00036710,-0.00001904,-0.00043266,0.00048146,-0.0002417 6,-0.00001903,-0.00081177,-0.00891072,0.02413298,-0.00022950,-0.000078 09,-0.00004325,-0.00007674,-0.00007989,0.00013230,-0.00002223,-0.00007 391,-0.00005977,0.00094048,0.00019180,-0.00073251,-0.00495515,0.002448 04,0.00180242,0.00010983,0.00015154,-0.00009464,0.00025915,-0.00061862 ,0.00182494,-0.00007648,0.00067926,-0.00034532,0.00001601,-0.00006726, -0.00003129,-0.00003147,-0.00019955,0.00003909,-0.01823817,0.01198237, -0.03475920,-0.00099554,-0.00508349,-0.00467633,-0.00016846,0.00024682 ,-0.00023306,-0.00068532,0.00174205,-0.00087782,0.00049627,0.00042578, 0.00135443,0.00089930,0.00014907,-0.00097823,0.00083815,-0.00026601,0. 00000274,-0.04438788,-0.00144880,0.00790279,0.06495098,-0.00104014,-0. 00008028,-0.00035492,0.00027509,0.00010252,0.00003822,0.00134255,-0.00 400672,-0.00067786,0.00291460,0.00595409,-0.01250378,-0.00003243,0.000 07912,0.00015201,-0.00011426,0.00008165,-0.00002673,-0.00097929,-0.000 41915,0.00067423,-0.00095572,0.00070852,0.00006637,0.00246582,-0.00037 847,-0.00112888,-0.00006480,-0.00005515,0.00015904,0.00002417,0.000308 33,-0.00080885,0.00014072,-0.00016380,-0.00046887,-0.00004612,0.000096 47,0.00006003,-0.00000426,0.00004869,-0.00006360,-0.00500705,0.0083470 6,-0.01068291,-0.00069863,-0.00387118,-0.00170717,0.00014704,0.0000177 1,0.00001819,-0.00008567,0.00065504,-0.00010112,0.00286284,-0.00196917 ,0.00181230,-0.00255886,-0.00964910,0.02714533,0.00026601,0.00094897,- 0.00030392,0.00303253,-0.09064659,0.09617083,-0.00188414,0.09389144,-0 .00142461,-0.00171104,0.00036896,-0.00062219,0.00154520,0.00010661,0.0 0102278,-0.00035241,0.00070033,0.00328831,0.00749419,-0.01605260,0.000 33063,0.00008078,0.00005243,0.00003013,0.00003270,0.00000949,0.0000295 0,-0.00003473,0.00003173,-0.00053057,-0.00043193,0.00058969,0.00322827 ,-0.00168869,-0.00088436,-0.00017905,-0.00005026,0.00041286,-0.0000794 6,0.00051641,-0.00105090,-0.00023341,-0.00077273,0.00011370,0.00001510 ,0.00006956,0.00007784,-0.00005425,0.00003035,0.00004107,-0.01552605,0 .00353660,-0.00957101,0.00121278,-0.00429014,-0.00186511,-0.00013966,0 .00007661,-0.00009314,-0.00028437,0.00092943,-0.00039959,0.00108055,-0 .00019980,0.00105994,-0.00032665,-0.00302781,0.00350747,0.00000274,0.0 0030392,0.00133723,0.00437915,0.09541171,-0.27420743,0.00478033,-0.097 46792,0.29571482||-0.00006927,-0.00004522,-0.00003812,-0.00006927,0.00 004522,-0.00003812,0.00007112,-0.00003311,0.00002603,0.00007112,0.0000 3311,0.00002603,-0.00000071,-0.00000901,0.00000444,-0.00000071,0.00000 901,0.00000444,-0.00000022,-0.00001331,-0.00000357,-0.00000022,0.00001 331,-0.00000357,0.00000288,0.00005925,-0.00002143,0.00004332,-0.000008 75,0.00000976,-0.00001030,-0.00001080,-0.00002033,0.00000288,-0.000059 25,-0.00002143,-0.00001030,0.00001080,-0.00002033,0.00004332,0.0000087 5,0.00000976,0.00007082,-0.00008963,0.00008523,-0.00022715,0.,-0.00020 906,0.00009424,0.,0.00002603,0.00006002,0.,0.00011630,0.00007082,0.000 08963,0.00008523,-0.00005166,0.00008826,0.00001922,-0.00001954,-0.0000 1353,-0.00002786,-0.00005166,-0.00008826,0.00001922,-0.00001954,0.0000 1353,-0.00002786|||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 5 minutes 51.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:21:18 2017.