Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7204. 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 18-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercis e 2\exo product opt b3ylp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69358 0.77208 1.42423 C -0.793 1.30241 -0.02967 C -2.02142 0.67103 -0.65888 C -2.02142 -0.67103 -0.65888 C -0.793 -1.30241 -0.02967 C -0.69357 -0.77208 1.42423 H 0.2251 1.16684 1.89406 H -0.81835 2.40918 -0.04082 H -2.80196 1.30827 -1.04251 H -2.80195 -1.30828 -1.0425 H -0.81834 -2.40918 -0.04082 H 0.22511 -1.16683 1.89406 C 2.29468 0. 0.33649 C 0.4177 -0.77874 -0.85086 C 0.4177 0.77873 -0.85086 H 3.3497 0. 0.02718 H 0.45593 -1.23105 -1.86021 H 0.45592 1.23104 -1.86021 H 2.1191 0. 1.4215 O 1.67535 -1.15778 -0.25126 O 1.67535 1.15778 -0.25126 H -1.54027 1.15928 2.01679 H -1.54025 -1.15928 2.01679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,6) 1.5442 estimate D2E/DX2 ! ! R3 R(1,7) 1.1048 estimate D2E/DX2 ! ! R4 R(1,22) 1.1036 estimate D2E/DX2 ! ! R5 R(2,3) 1.5178 estimate D2E/DX2 ! ! R6 R(2,8) 1.1071 estimate D2E/DX2 ! ! R7 R(2,15) 1.5538 estimate D2E/DX2 ! ! R8 R(3,4) 1.3421 estimate D2E/DX2 ! ! R9 R(3,9) 1.0782 estimate D2E/DX2 ! ! R10 R(4,5) 1.5178 estimate D2E/DX2 ! ! R11 R(4,10) 1.0782 estimate D2E/DX2 ! ! R12 R(5,6) 1.5508 estimate D2E/DX2 ! ! R13 R(5,11) 1.1071 estimate D2E/DX2 ! ! R14 R(5,14) 1.5538 estimate D2E/DX2 ! ! R15 R(6,12) 1.1048 estimate D2E/DX2 ! ! R16 R(6,23) 1.1036 estimate D2E/DX2 ! ! R17 R(13,16) 1.0994 estimate D2E/DX2 ! ! R18 R(13,19) 1.0991 estimate D2E/DX2 ! ! R19 R(13,20) 1.4386 estimate D2E/DX2 ! ! R20 R(13,21) 1.4386 estimate D2E/DX2 ! ! R21 R(14,15) 1.5575 estimate D2E/DX2 ! ! R22 R(14,17) 1.1067 estimate D2E/DX2 ! ! R23 R(14,20) 1.4439 estimate D2E/DX2 ! ! R24 R(15,18) 1.1067 estimate D2E/DX2 ! ! R25 R(15,21) 1.4439 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.9971 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2577 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.5248 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.9356 estimate D2E/DX2 ! ! A5 A(6,1,22) 110.5397 estimate D2E/DX2 ! ! A6 A(7,1,22) 106.5145 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.3553 estimate D2E/DX2 ! ! A8 A(1,2,8) 110.6569 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.285 estimate D2E/DX2 ! ! A10 A(3,2,8) 113.1513 estimate D2E/DX2 ! ! A11 A(3,2,15) 105.7444 estimate D2E/DX2 ! ! A12 A(8,2,15) 110.4527 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.582 estimate D2E/DX2 ! ! A14 A(2,3,9) 119.1809 estimate D2E/DX2 ! ! A15 A(4,3,9) 126.2305 estimate D2E/DX2 ! ! A16 A(3,4,5) 114.582 estimate D2E/DX2 ! ! A17 A(3,4,10) 126.2305 estimate D2E/DX2 ! ! A18 A(5,4,10) 119.1809 estimate D2E/DX2 ! ! A19 A(4,5,6) 107.3555 estimate D2E/DX2 ! ! A20 A(4,5,11) 113.1512 estimate D2E/DX2 ! ! A21 A(4,5,14) 105.7443 estimate D2E/DX2 ! ! A22 A(6,5,11) 110.657 estimate D2E/DX2 ! ! A23 A(6,5,14) 109.2849 estimate D2E/DX2 ! ! A24 A(11,5,14) 110.4527 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.997 estimate D2E/DX2 ! ! A26 A(1,6,12) 110.9356 estimate D2E/DX2 ! ! A27 A(1,6,23) 110.5397 estimate D2E/DX2 ! ! A28 A(5,6,12) 109.2577 estimate D2E/DX2 ! ! A29 A(5,6,23) 109.5248 estimate D2E/DX2 ! ! A30 A(12,6,23) 106.5145 estimate D2E/DX2 ! ! A31 A(16,13,19) 115.5324 estimate D2E/DX2 ! ! A32 A(16,13,20) 107.3488 estimate D2E/DX2 ! ! A33 A(16,13,21) 107.3489 estimate D2E/DX2 ! ! A34 A(19,13,20) 109.5446 estimate D2E/DX2 ! ! A35 A(19,13,21) 109.5445 estimate D2E/DX2 ! ! A36 A(20,13,21) 107.1849 estimate D2E/DX2 ! ! A37 A(5,14,15) 109.6955 estimate D2E/DX2 ! ! A38 A(5,14,17) 111.7876 estimate D2E/DX2 ! ! A39 A(5,14,20) 111.7605 estimate D2E/DX2 ! ! A40 A(15,14,17) 114.1227 estimate D2E/DX2 ! ! A41 A(15,14,20) 105.2192 estimate D2E/DX2 ! ! A42 A(17,14,20) 103.9668 estimate D2E/DX2 ! ! A43 A(2,15,14) 109.6955 estimate D2E/DX2 ! ! A44 A(2,15,18) 111.7875 estimate D2E/DX2 ! ! A45 A(2,15,21) 111.7606 estimate D2E/DX2 ! ! A46 A(14,15,18) 114.1226 estimate D2E/DX2 ! ! A47 A(14,15,21) 105.2191 estimate D2E/DX2 ! ! A48 A(18,15,21) 103.9668 estimate D2E/DX2 ! ! A49 A(13,20,14) 109.4736 estimate D2E/DX2 ! ! A50 A(13,21,15) 109.4736 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 54.7231 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.6434 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -59.5158 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 176.7231 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -59.3566 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 62.4842 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -66.9581 estimate D2E/DX2 ! ! D8 D(22,1,2,8) 56.9622 estimate D2E/DX2 ! ! D9 D(22,1,2,15) 178.803 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -0.0003 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 120.9978 estimate D2E/DX2 ! ! D12 D(2,1,6,23) -121.0747 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -120.9984 estimate D2E/DX2 ! ! D14 D(7,1,6,12) -0.0003 estimate D2E/DX2 ! ! D15 D(7,1,6,23) 117.9271 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 121.0742 estimate D2E/DX2 ! ! D17 D(22,1,6,12) -117.9278 estimate D2E/DX2 ! ! D18 D(22,1,6,23) -0.0003 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -57.5232 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 121.6004 estimate D2E/DX2 ! ! D21 D(8,2,3,4) -179.908 estimate D2E/DX2 ! ! D22 D(8,2,3,9) -0.7843 estimate D2E/DX2 ! ! D23 D(15,2,3,4) 59.0677 estimate D2E/DX2 ! ! D24 D(15,2,3,9) -121.8087 estimate D2E/DX2 ! ! D25 D(1,2,15,14) 59.3318 estimate D2E/DX2 ! ! D26 D(1,2,15,18) -173.0378 estimate D2E/DX2 ! ! D27 D(1,2,15,21) -56.9704 estimate D2E/DX2 ! ! D28 D(3,2,15,14) -55.9452 estimate D2E/DX2 ! ! D29 D(3,2,15,18) 71.6852 estimate D2E/DX2 ! ! D30 D(3,2,15,21) -172.2474 estimate D2E/DX2 ! ! D31 D(8,2,15,14) -178.7044 estimate D2E/DX2 ! ! D32 D(8,2,15,18) -51.0741 estimate D2E/DX2 ! ! D33 D(8,2,15,21) 64.9933 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D35 D(2,3,4,10) 179.0514 estimate D2E/DX2 ! ! D36 D(9,3,4,5) -179.0514 estimate D2E/DX2 ! ! D37 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 57.5231 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 179.908 estimate D2E/DX2 ! ! D40 D(3,4,5,14) -59.0677 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -121.6005 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 0.7844 estimate D2E/DX2 ! ! D43 D(10,4,5,14) 121.8086 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.7227 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -176.7227 estimate D2E/DX2 ! ! D46 D(4,5,6,23) 66.9585 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -178.6431 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 59.3569 estimate D2E/DX2 ! ! D49 D(11,5,6,23) -56.9619 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 59.5162 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -62.4838 estimate D2E/DX2 ! ! D52 D(14,5,6,23) -178.8026 estimate D2E/DX2 ! ! D53 D(4,5,14,15) 55.9453 estimate D2E/DX2 ! ! D54 D(4,5,14,17) -71.6852 estimate D2E/DX2 ! ! D55 D(4,5,14,20) 172.2475 estimate D2E/DX2 ! ! D56 D(6,5,14,15) -59.3318 estimate D2E/DX2 ! ! D57 D(6,5,14,17) 173.0378 estimate D2E/DX2 ! ! D58 D(6,5,14,20) 56.9704 estimate D2E/DX2 ! ! D59 D(11,5,14,15) 178.7045 estimate D2E/DX2 ! ! D60 D(11,5,14,17) 51.074 estimate D2E/DX2 ! ! D61 D(11,5,14,20) -64.9933 estimate D2E/DX2 ! ! D62 D(16,13,20,14) -133.5116 estimate D2E/DX2 ! ! D63 D(19,13,20,14) 100.3262 estimate D2E/DX2 ! ! D64 D(21,13,20,14) -18.4487 estimate D2E/DX2 ! ! D65 D(16,13,21,15) 133.5115 estimate D2E/DX2 ! ! D66 D(19,13,21,15) -100.3262 estimate D2E/DX2 ! ! D67 D(20,13,21,15) 18.4486 estimate D2E/DX2 ! ! D68 D(5,14,15,2) -0.0001 estimate D2E/DX2 ! ! D69 D(5,14,15,18) -126.3166 estimate D2E/DX2 ! ! D70 D(5,14,15,21) 120.3619 estimate D2E/DX2 ! ! D71 D(17,14,15,2) 126.3165 estimate D2E/DX2 ! ! D72 D(17,14,15,18) 0.0 estimate D2E/DX2 ! ! D73 D(17,14,15,21) -113.3215 estimate D2E/DX2 ! ! D74 D(20,14,15,2) -120.362 estimate D2E/DX2 ! ! D75 D(20,14,15,18) 113.3215 estimate D2E/DX2 ! ! D76 D(20,14,15,21) 0.0 estimate D2E/DX2 ! ! D77 D(5,14,20,13) -107.7662 estimate D2E/DX2 ! ! D78 D(15,14,20,13) 11.2243 estimate D2E/DX2 ! ! D79 D(17,14,20,13) 131.4968 estimate D2E/DX2 ! ! D80 D(2,15,21,13) 107.7663 estimate D2E/DX2 ! ! D81 D(14,15,21,13) -11.2243 estimate D2E/DX2 ! ! D82 D(18,15,21,13) -131.4967 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693576 0.772080 1.424230 2 6 0 -0.792998 1.302406 -0.029673 3 6 0 -2.021422 0.671027 -0.658884 4 6 0 -2.021421 -0.671032 -0.658882 5 6 0 -0.792996 -1.302407 -0.029669 6 6 0 -0.693571 -0.772077 1.424232 7 1 0 0.225095 1.166841 1.894060 8 1 0 -0.818347 2.409181 -0.040821 9 1 0 -2.801957 1.308270 -1.042506 10 1 0 -2.801954 -1.308277 -1.042502 11 1 0 -0.818343 -2.409181 -0.040815 12 1 0 0.225106 -1.166831 1.894058 13 6 0 2.294684 0.000001 0.336486 14 6 0 0.417704 -0.778735 -0.850855 15 6 0 0.417703 0.778734 -0.850856 16 1 0 3.349697 0.000001 0.027178 17 1 0 0.455925 -1.231046 -1.860211 18 1 0 0.455924 1.231043 -1.860213 19 1 0 2.119099 0.000002 1.421502 20 8 0 1.675353 -1.157777 -0.251255 21 8 0 1.675351 1.157778 -0.251256 22 1 0 -1.540265 1.159283 2.016785 23 1 0 -1.540254 -1.159284 2.016792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550795 0.000000 3 C 2.472398 1.517752 0.000000 4 C 2.860961 2.408191 1.342059 0.000000 5 C 2.535193 2.604813 2.408191 1.517752 0.000000 6 C 1.544157 2.535193 2.860963 2.472400 1.550794 7 H 1.104777 2.180743 3.436596 3.865504 3.291569 8 H 2.200464 1.107121 2.202401 3.364090 3.711691 9 H 3.289005 2.249840 1.078183 2.161953 3.446360 10 H 3.854596 3.446359 2.161952 1.078182 2.249839 11 H 3.504618 3.711690 3.364088 2.202400 1.107120 12 H 2.196381 3.291566 3.865504 3.436598 2.180743 13 C 3.272459 3.371070 4.479934 4.479934 3.371069 14 C 2.969172 2.543872 2.843941 2.449037 1.553825 15 C 2.531996 1.553825 2.449038 2.843941 2.543873 16 H 4.346943 4.342973 5.456178 5.456177 4.342972 17 H 4.015149 3.365866 3.346389 2.809635 2.217156 18 H 3.509924 2.217155 2.809636 3.346390 3.365867 19 H 2.916719 3.504636 4.682114 4.682114 3.504635 20 O 3.484741 3.492042 4.144494 3.750896 2.482492 21 O 2.927086 2.482491 3.750896 4.144494 3.492041 22 H 1.103599 2.183319 2.762084 3.277310 3.287294 23 H 2.190470 3.287298 3.277316 2.762090 2.183319 6 7 8 9 10 6 C 0.000000 7 H 2.196381 0.000000 8 H 3.504619 2.525063 0.000000 9 H 3.854599 4.219771 2.479937 0.000000 10 H 3.289007 4.890054 4.330999 2.616547 0.000000 11 H 2.200464 4.197670 4.818362 4.330999 2.479935 12 H 1.104778 2.333672 4.197668 4.890056 4.219773 13 C 3.272455 2.840907 3.954424 5.439571 5.439570 14 C 2.531995 3.370003 3.513799 3.841684 3.268538 15 C 2.969170 2.778901 2.200530 3.268539 3.841684 16 H 4.346939 3.822290 4.814703 6.379548 6.379547 17 H 3.509923 4.460683 4.264411 4.210767 3.359820 18 H 4.015147 3.761910 2.514351 3.359821 4.210768 19 H 2.916715 2.274220 4.070764 5.656827 5.656825 20 O 2.927084 3.479867 4.357294 5.172405 4.549176 21 O 3.484737 2.589538 2.798003 4.549177 5.172403 22 H 2.190471 1.769637 2.513395 3.312601 4.127947 23 H 1.103598 2.922735 4.181969 4.127956 3.312607 11 12 13 14 15 11 H 0.000000 12 H 2.525065 0.000000 13 C 3.954422 2.840894 0.000000 14 C 2.200530 2.778895 2.353564 0.000000 15 C 3.513798 3.369995 2.353564 1.557469 0.000000 16 H 4.814700 3.822278 1.099420 3.158157 3.158157 17 H 2.514351 3.761906 3.118010 1.106727 2.249327 18 H 4.264410 4.460676 3.118010 2.249327 1.106728 19 H 4.070762 2.274207 1.099131 2.943600 2.943600 20 O 2.798002 2.589530 1.438562 1.443909 2.385640 21 O 4.357292 3.479855 1.438562 2.385640 1.443909 22 H 4.181964 2.922739 4.344442 3.976546 3.493111 23 H 2.513393 1.769637 4.344435 3.493110 3.976546 16 17 18 19 20 16 H 0.000000 17 H 3.667646 0.000000 18 H 3.667647 2.462089 0.000000 19 H 1.859707 3.879596 3.879596 0.000000 20 O 2.054605 2.020176 3.127653 2.082181 0.000000 21 O 2.054606 3.127653 2.020176 2.082181 2.315555 22 H 5.405016 4.972881 4.361311 3.884487 4.566505 23 H 5.405009 4.361311 4.972882 3.884479 3.934993 21 22 23 21 O 0.000000 22 H 3.934997 0.000000 23 H 4.566501 2.318567 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693576 -0.772080 1.424230 2 6 0 0.792998 -1.302406 -0.029673 3 6 0 2.021422 -0.671027 -0.658884 4 6 0 2.021421 0.671032 -0.658882 5 6 0 0.792996 1.302407 -0.029669 6 6 0 0.693571 0.772077 1.424232 7 1 0 -0.225095 -1.166841 1.894060 8 1 0 0.818347 -2.409181 -0.040821 9 1 0 2.801957 -1.308270 -1.042506 10 1 0 2.801954 1.308277 -1.042502 11 1 0 0.818343 2.409181 -0.040815 12 1 0 -0.225106 1.166831 1.894058 13 6 0 -2.294684 -0.000001 0.336486 14 6 0 -0.417704 0.778735 -0.850855 15 6 0 -0.417703 -0.778734 -0.850856 16 1 0 -3.349697 -0.000001 0.027178 17 1 0 -0.455925 1.231046 -1.860211 18 1 0 -0.455924 -1.231043 -1.860213 19 1 0 -2.119099 -0.000002 1.421502 20 8 0 -1.675353 1.157777 -0.251255 21 8 0 -1.675351 -1.157778 -0.251256 22 1 0 1.540265 -1.159283 2.016785 23 1 0 1.540254 1.159284 2.016792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948901 1.1848356 1.0821041 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1255949536 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580172073 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 0.85983 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 1.48999 1.49428 1.53743 Alpha virt. eigenvalues -- 1.58193 1.58960 1.63593 1.64064 1.67747 Alpha virt. eigenvalues -- 1.69805 1.71822 1.73112 1.76141 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 2.05060 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 5.092604 0.345121 -0.027298 -0.034157 -0.039864 0.356053 2 C 0.345121 5.068142 0.343018 -0.049411 0.008549 -0.039864 3 C -0.027298 0.343018 4.984002 0.652723 -0.049411 -0.034157 4 C -0.034157 -0.049411 0.652723 4.984002 0.343019 -0.027298 5 C -0.039864 0.008549 -0.049411 0.343019 5.068141 0.345121 6 C 0.356053 -0.039864 -0.034157 -0.027298 0.345121 5.092604 7 H 0.360271 -0.033153 0.005231 0.000926 0.001512 -0.034268 8 H -0.040281 0.369550 -0.033895 0.006465 -0.000038 0.005116 9 H 0.003722 -0.044063 0.367384 -0.047088 0.005331 -0.000178 10 H -0.000178 0.005331 -0.047088 0.367384 -0.044063 0.003722 11 H 0.005116 -0.000038 0.006465 -0.033896 0.369550 -0.040281 12 H -0.034268 0.001512 0.000926 0.005231 -0.033153 0.360271 13 C 0.000533 0.000734 -0.000136 -0.000136 0.000734 0.000533 14 C -0.024026 -0.046600 -0.016828 -0.036261 0.344453 -0.025012 15 C -0.025012 0.344453 -0.036261 -0.016828 -0.046600 -0.024026 16 H 0.000144 -0.000398 0.000015 0.000015 -0.000398 0.000144 17 H 0.000035 0.003152 0.001162 0.001914 -0.057170 0.005562 18 H 0.005562 -0.057171 0.001914 0.001162 0.003152 0.000035 19 H -0.000999 0.002592 -0.000114 -0.000114 0.002592 -0.000999 20 O 0.000941 -0.001102 0.000857 0.002648 -0.046729 -0.002143 21 O -0.002143 -0.046729 0.002648 0.000857 -0.001102 0.000941 22 H 0.368143 -0.030136 -0.004724 0.002035 0.001718 -0.031222 23 H -0.031222 0.001719 0.002035 -0.004724 -0.030136 0.368143 7 8 9 10 11 12 1 C 0.360271 -0.040281 0.003722 -0.000178 0.005116 -0.034268 2 C -0.033153 0.369550 -0.044063 0.005331 -0.000038 0.001512 3 C 0.005231 -0.033895 0.367384 -0.047088 0.006465 0.000926 4 C 0.000926 0.006465 -0.047088 0.367384 -0.033896 0.005231 5 C 0.001512 -0.000038 0.005331 -0.044063 0.369550 -0.033153 6 C -0.034268 0.005116 -0.000178 0.003722 -0.040281 0.360271 7 H 0.592677 -0.001190 -0.000204 0.000021 -0.000133 -0.010887 8 H -0.001190 0.608500 -0.006158 -0.000115 0.000001 -0.000133 9 H -0.000204 -0.006158 0.592857 -0.006087 -0.000115 0.000021 10 H 0.000021 -0.000115 -0.006087 0.592857 -0.006158 -0.000204 11 H -0.000133 0.000001 -0.000115 -0.006158 0.608500 -0.001190 12 H -0.010887 -0.000133 0.000021 -0.000204 -0.001190 0.592677 13 C -0.000876 -0.000360 0.000001 0.000001 -0.000360 -0.000876 14 C 0.002703 0.005106 -0.000007 0.002530 -0.035572 -0.010012 15 C -0.010012 -0.035572 0.002530 -0.000007 0.005106 0.002703 16 H 0.000142 -0.000002 0.000000 0.000000 -0.000002 0.000142 17 H -0.000033 -0.000130 0.000006 0.000256 -0.004830 0.000240 18 H 0.000240 -0.004830 0.000256 0.000006 -0.000130 -0.000033 19 H 0.000133 0.000075 0.000001 0.000001 0.000075 0.000133 20 O -0.000406 -0.000068 0.000003 -0.000059 0.000922 0.010291 21 O 0.010291 0.000922 -0.000059 0.000003 -0.000068 -0.000406 22 H -0.035496 -0.002429 0.000542 -0.000009 -0.000147 0.004334 23 H 0.004334 -0.000147 -0.000009 0.000542 -0.002429 -0.035496 13 14 15 16 17 18 1 C 0.000533 -0.024026 -0.025012 0.000144 0.000035 0.005562 2 C 0.000734 -0.046600 0.344453 -0.000398 0.003152 -0.057171 3 C -0.000136 -0.016828 -0.036261 0.000015 0.001162 0.001914 4 C -0.000136 -0.036261 -0.016828 0.000015 0.001914 0.001162 5 C 0.000734 0.344453 -0.046600 -0.000398 -0.057170 0.003152 6 C 0.000533 -0.025012 -0.024026 0.000144 0.005562 0.000035 7 H -0.000876 0.002703 -0.010012 0.000142 -0.000033 0.000240 8 H -0.000360 0.005106 -0.035572 -0.000002 -0.000130 -0.004830 9 H 0.000001 -0.000007 0.002530 0.000000 0.000006 0.000256 10 H 0.000001 0.002530 -0.000007 0.000000 0.000256 0.000006 11 H -0.000360 -0.035572 0.005106 -0.000002 -0.004830 -0.000130 12 H -0.000876 -0.010012 0.002703 0.000142 0.000240 -0.000033 13 C 4.660950 -0.053668 -0.053668 0.371793 0.005781 0.005781 14 C -0.053668 4.901048 0.326146 0.002737 0.374889 -0.034083 15 C -0.053668 0.326146 4.901047 0.002737 -0.034083 0.374889 16 H 0.371793 0.002737 0.002737 0.604620 0.000197 0.000197 17 H 0.005781 0.374889 -0.034083 0.000197 0.607805 -0.005353 18 H 0.005781 -0.034083 0.374889 0.000197 -0.005353 0.607806 19 H 0.347661 0.002400 0.002400 -0.062524 -0.000562 -0.000562 20 O 0.254734 0.219217 -0.031241 -0.034354 -0.044310 0.002535 21 O 0.254734 -0.031241 0.219217 -0.034354 0.002535 -0.044310 22 H 0.000028 0.000180 0.004389 -0.000002 0.000008 -0.000132 23 H 0.000028 0.004389 0.000180 -0.000002 -0.000132 0.000008 19 20 21 22 23 1 C -0.000999 0.000941 -0.002143 0.368143 -0.031222 2 C 0.002592 -0.001102 -0.046729 -0.030136 0.001719 3 C -0.000114 0.000857 0.002648 -0.004724 0.002035 4 C -0.000114 0.002648 0.000857 0.002035 -0.004724 5 C 0.002592 -0.046729 -0.001102 0.001718 -0.030136 6 C -0.000999 -0.002143 0.000941 -0.031222 0.368143 7 H 0.000133 -0.000406 0.010291 -0.035496 0.004334 8 H 0.000075 -0.000068 0.000922 -0.002429 -0.000147 9 H 0.000001 0.000003 -0.000059 0.000542 -0.000009 10 H 0.000001 -0.000059 0.000003 -0.000009 0.000542 11 H 0.000075 0.000922 -0.000068 -0.000147 -0.002429 12 H 0.000133 0.010291 -0.000406 0.004334 -0.035496 13 C 0.347661 0.254734 0.254734 0.000028 0.000028 14 C 0.002400 0.219217 -0.031241 0.000180 0.004389 15 C 0.002400 -0.031241 0.219217 0.004389 0.000180 16 H -0.062524 -0.034354 -0.034354 -0.000002 -0.000002 17 H -0.000562 -0.044310 0.002535 0.000008 -0.000132 18 H -0.000562 0.002535 -0.044310 -0.000132 0.000008 19 H 0.684264 -0.052597 -0.052597 0.000003 0.000003 20 O -0.052597 8.286423 -0.046035 -0.000018 0.000184 21 O -0.052597 -0.046035 8.286424 0.000184 -0.000018 22 H 0.000003 -0.000018 0.000184 0.593574 -0.011334 23 H 0.000003 0.000184 -0.000018 -0.011334 0.593573 Mulliken charges: 1 1 C -0.278798 2 C -0.145210 3 C -0.118468 4 C -0.118467 5 C -0.145210 6 C -0.278798 7 H 0.148178 8 H 0.129616 9 H 0.131316 10 H 0.131316 11 H 0.129616 12 H 0.148178 13 C 0.206058 14 C 0.127512 15 C 0.127512 16 H 0.149152 17 H 0.143063 18 H 0.143063 19 H 0.128737 20 O -0.519696 21 O -0.519696 22 H 0.140513 23 H 0.140513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009893 2 C -0.015594 3 C 0.012848 4 C 0.012848 5 C -0.015593 6 C 0.009892 13 C 0.483947 14 C 0.270575 15 C 0.270575 20 O -0.519696 21 O -0.519696 Electronic spatial extent (au): = 1324.7006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3630 Y= 0.0000 Z= 0.1174 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5430 YY= -66.7324 ZZ= -63.3255 XY= 0.0000 XZ= -2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3240 YY= -1.8654 ZZ= 1.5415 XY= 0.0000 XZ= -2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2881 YYY= 0.0000 ZZZ= -2.7000 XYY= 9.5742 XXY= 0.0000 XXZ= 1.7892 XZZ= -6.5558 YZZ= 0.0000 YYZ= -2.7134 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8365 YYYY= -450.9237 ZZZZ= -383.4917 XXXY= 0.0000 XXXZ= -15.5641 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.5393 ZZZY= 0.0000 XXYY= -233.9912 XXZZ= -209.4160 YYZZ= -136.5646 XXYZ= 0.0000 YYXZ= -4.0885 ZZXY= 0.0000 N-N= 6.751255949536D+02 E-N=-2.515415599380D+03 KE= 4.958029907782D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003388544 0.007562454 0.007560297 2 6 -0.002708168 0.001783420 -0.004833592 3 6 0.004564340 -0.001290778 0.002526206 4 6 0.004564849 0.001291248 0.002526651 5 6 -0.002707764 -0.001782881 -0.004834108 6 6 0.003389027 -0.007562407 0.007560287 7 1 -0.005274917 -0.001213929 -0.002939491 8 1 0.000202832 -0.008640964 -0.001003643 9 1 -0.006954835 -0.000394615 -0.003526968 10 1 -0.006955359 0.000394206 -0.003527196 11 1 0.000202819 0.008640325 -0.001003578 12 1 -0.005275444 0.001214003 -0.002939619 13 6 -0.018833276 0.000000085 -0.023539383 14 6 0.012797818 -0.007479422 0.002900145 15 6 0.012797973 0.007479228 0.002899756 16 1 -0.001359422 0.000000096 0.009518659 17 1 -0.006815979 0.006244014 0.006208378 18 1 -0.006815939 -0.006243996 0.006208414 19 1 0.007517391 -0.000000031 -0.000025584 20 8 0.003145575 0.013101834 0.004392829 21 8 0.003145858 -0.013101812 0.004392965 22 1 0.003992156 -0.000771911 -0.004260807 23 1 0.003991921 0.000771832 -0.004260619 ------------------------------------------------------------------- Cartesian Forces: Max 0.023539383 RMS 0.006549164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013085136 RMS 0.003037924 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 --- 0.29934 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=-7.82845685D-03 EMin= 3.62533540D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02388255 RMS(Int)= 0.00060905 Iteration 2 RMS(Cart)= 0.00054987 RMS(Int)= 0.00029780 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93058 -0.00019 0.00000 0.00110 0.00102 2.93159 R2 2.91803 0.00362 0.00000 0.01762 0.01739 2.93542 R3 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R4 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R5 2.86814 0.00117 0.00000 0.00193 0.00188 2.87002 R6 2.09216 -0.00863 0.00000 -0.02562 -0.02562 2.06653 R7 2.93630 -0.00194 0.00000 -0.00706 -0.00694 2.92936 R8 2.53612 -0.00452 0.00000 -0.01022 -0.01033 2.52579 R9 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R10 2.86814 0.00117 0.00000 0.00193 0.00188 2.87002 R11 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R12 2.93058 -0.00019 0.00000 0.00110 0.00102 2.93159 R13 2.09215 -0.00863 0.00000 -0.02562 -0.02562 2.06653 R14 2.93630 -0.00194 0.00000 -0.00706 -0.00695 2.92936 R15 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R16 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R17 2.07760 -0.00398 0.00000 -0.01153 -0.01153 2.06607 R18 2.07706 -0.00123 0.00000 -0.00355 -0.00355 2.07350 R19 2.71849 -0.01308 0.00000 -0.03317 -0.03303 2.68545 R20 2.71849 -0.01309 0.00000 -0.03317 -0.03303 2.68545 R21 2.94319 -0.00463 0.00000 -0.01543 -0.01525 2.92794 R22 2.09141 -0.00845 0.00000 -0.02505 -0.02505 2.06636 R23 2.72859 -0.00487 0.00000 -0.01193 -0.01197 2.71662 R24 2.09141 -0.00845 0.00000 -0.02505 -0.02505 2.06636 R25 2.72859 -0.00487 0.00000 -0.01193 -0.01197 2.71662 A1 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A2 1.90691 0.00013 0.00000 -0.00067 -0.00060 1.90630 A3 1.91157 -0.00082 0.00000 -0.01314 -0.01310 1.89847 A4 1.93619 0.00126 0.00000 0.01247 0.01237 1.94856 A5 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A6 1.85903 -0.00024 0.00000 0.00185 0.00172 1.86075 A7 1.87370 0.00151 0.00000 0.01260 0.01263 1.88633 A8 1.93133 -0.00012 0.00000 0.00325 0.00314 1.93446 A9 1.90738 -0.00101 0.00000 -0.00726 -0.00728 1.90011 A10 1.97486 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A11 1.84559 0.00090 0.00000 0.01519 0.01521 1.86080 A12 1.92776 -0.00021 0.00000 -0.01002 -0.01006 1.91770 A13 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99393 A14 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A15 2.20314 -0.00492 0.00000 -0.02694 -0.02692 2.17621 A16 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99394 A17 2.20314 -0.00492 0.00000 -0.02694 -0.02692 2.17621 A18 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A19 1.87371 0.00151 0.00000 0.01260 0.01262 1.88633 A20 1.97486 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A21 1.84559 0.00090 0.00000 0.01519 0.01521 1.86080 A22 1.93133 -0.00012 0.00000 0.00324 0.00314 1.93447 A23 1.90738 -0.00101 0.00000 -0.00725 -0.00728 1.90011 A24 1.92776 -0.00021 0.00000 -0.01002 -0.01006 1.91770 A25 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A26 1.93619 0.00126 0.00000 0.01247 0.01237 1.94856 A27 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A28 1.90691 0.00013 0.00000 -0.00067 -0.00060 1.90630 A29 1.91157 -0.00082 0.00000 -0.01314 -0.01310 1.89847 A30 1.85903 -0.00024 0.00000 0.00185 0.00172 1.86075 A31 2.01642 -0.00803 0.00000 -0.07547 -0.07540 1.94102 A32 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A33 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A34 1.91191 0.00110 0.00000 0.00981 0.00966 1.92157 A35 1.91191 0.00110 0.00000 0.00981 0.00966 1.92157 A36 1.87073 0.00349 0.00000 0.01805 0.01780 1.88853 A37 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A38 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A39 1.95059 0.00337 0.00000 0.03618 0.03608 1.98667 A40 1.99182 -0.00099 0.00000 -0.03063 -0.03176 1.96005 A41 1.83642 -0.00156 0.00000 -0.00049 -0.00066 1.83576 A42 1.81456 0.00220 0.00000 0.04215 0.04283 1.85739 A43 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A44 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A45 1.95059 0.00337 0.00000 0.03618 0.03608 1.98667 A46 1.99182 -0.00099 0.00000 -0.03063 -0.03176 1.96005 A47 1.83642 -0.00156 0.00000 -0.00049 -0.00066 1.83576 A48 1.81456 0.00220 0.00000 0.04215 0.04283 1.85739 A49 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90295 A50 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90295 D1 0.95510 0.00014 0.00000 0.00553 0.00567 0.96077 D2 3.11792 -0.00020 0.00000 -0.00002 0.00013 3.11804 D3 -1.03875 -0.00120 0.00000 -0.01524 -0.01516 -1.05391 D4 3.08440 0.00086 0.00000 0.01391 0.01394 3.09834 D5 -1.03597 0.00052 0.00000 0.00835 0.00840 -1.02757 D6 1.09056 -0.00048 0.00000 -0.00687 -0.00689 1.08367 D7 -1.16864 0.00019 0.00000 0.00833 0.00834 -1.16030 D8 0.99418 -0.00015 0.00000 0.00278 0.00280 0.99697 D9 3.12070 -0.00115 0.00000 -0.01244 -0.01249 3.10821 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11181 0.00003 0.00000 0.00039 0.00031 2.11212 D12 -2.11315 0.00124 0.00000 0.01680 0.01683 -2.09632 D13 -2.11182 -0.00003 0.00000 -0.00038 -0.00031 -2.11213 D14 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05822 0.00121 0.00000 0.01641 0.01652 2.07474 D16 2.11314 -0.00124 0.00000 -0.01679 -0.01683 2.09631 D17 -2.05823 -0.00121 0.00000 -0.01641 -0.01652 -2.07475 D18 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00397 -0.00085 0.00000 -0.00792 -0.00800 -1.01197 D20 2.12233 -0.00018 0.00000 -0.00342 -0.00352 2.11881 D21 -3.13999 -0.00111 0.00000 -0.01263 -0.01252 3.13068 D22 -0.01369 -0.00044 0.00000 -0.00814 -0.00804 -0.02173 D23 1.03093 -0.00086 0.00000 -0.00286 -0.00262 1.02830 D24 -2.12596 -0.00019 0.00000 0.00164 0.00186 -2.12410 D25 1.03554 0.00224 0.00000 0.01947 0.01938 1.05492 D26 -3.02008 -0.00106 0.00000 -0.05169 -0.05113 -3.07121 D27 -0.99432 0.00199 0.00000 0.00061 0.00045 -0.99387 D28 -0.97643 0.00050 0.00000 0.00039 0.00025 -0.97618 D29 1.25114 -0.00280 0.00000 -0.07076 -0.07027 1.18088 D30 -3.00628 0.00025 0.00000 -0.01846 -0.01868 -3.02497 D31 -3.11898 0.00130 0.00000 0.01227 0.01219 -3.10679 D32 -0.89141 -0.00201 0.00000 -0.05888 -0.05832 -0.94973 D33 1.13435 0.00105 0.00000 -0.00658 -0.00674 1.12761 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.12504 0.00083 0.00000 0.00550 0.00529 3.13033 D36 -3.12504 -0.00083 0.00000 -0.00550 -0.00529 -3.13033 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00397 0.00085 0.00000 0.00792 0.00801 1.01197 D39 3.13999 0.00111 0.00000 0.01263 0.01252 -3.13068 D40 -1.03093 0.00086 0.00000 0.00286 0.00262 -1.02830 D41 -2.12233 0.00018 0.00000 0.00342 0.00352 -2.11881 D42 0.01369 0.00044 0.00000 0.00814 0.00804 0.02173 D43 2.12596 0.00019 0.00000 -0.00164 -0.00186 2.12410 D44 -0.95509 -0.00014 0.00000 -0.00553 -0.00567 -0.96076 D45 -3.08439 -0.00086 0.00000 -0.01391 -0.01394 -3.09834 D46 1.16865 -0.00019 0.00000 -0.00833 -0.00834 1.16031 D47 -3.11791 0.00020 0.00000 0.00002 -0.00013 -3.11804 D48 1.03597 -0.00052 0.00000 -0.00835 -0.00840 1.02757 D49 -0.99417 0.00015 0.00000 -0.00278 -0.00280 -0.99697 D50 1.03875 0.00120 0.00000 0.01524 0.01516 1.05391 D51 -1.09055 0.00048 0.00000 0.00686 0.00689 -1.08366 D52 -3.12069 0.00115 0.00000 0.01244 0.01249 -3.10820 D53 0.97643 -0.00050 0.00000 -0.00039 -0.00025 0.97618 D54 -1.25114 0.00280 0.00000 0.07076 0.07027 -1.18088 D55 3.00629 -0.00025 0.00000 0.01846 0.01868 3.02497 D56 -1.03553 -0.00224 0.00000 -0.01947 -0.01938 -1.05492 D57 3.02008 0.00106 0.00000 0.05169 0.05113 3.07121 D58 0.99432 -0.00199 0.00000 -0.00061 -0.00045 0.99387 D59 3.11898 -0.00130 0.00000 -0.01227 -0.01219 3.10679 D60 0.89141 0.00201 0.00000 0.05888 0.05832 0.94973 D61 -1.13435 -0.00105 0.00000 0.00658 0.00674 -1.12761 D62 -2.33022 -0.00478 0.00000 -0.04377 -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 2.33022 0.00478 0.00000 0.04378 0.04421 2.37443 D66 -1.75102 -0.00344 0.00000 -0.02887 -0.02900 -1.78002 D67 0.32199 0.00048 0.00000 -0.00141 -0.00122 0.32077 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.20464 0.00444 0.00000 0.07608 0.07575 -2.12889 D70 2.10071 0.00324 0.00000 0.04079 0.04062 2.14133 D71 2.20464 -0.00444 0.00000 -0.07608 -0.07575 2.12889 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.97783 -0.00120 0.00000 -0.03529 -0.03513 -2.01296 D74 -2.10071 -0.00324 0.00000 -0.04079 -0.04062 -2.14133 D75 1.97783 0.00120 0.00000 0.03529 0.03513 2.01296 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88087 -0.00144 0.00000 -0.01814 -0.01821 -1.89909 D78 0.19590 -0.00027 0.00000 -0.00329 -0.00315 0.19275 D79 2.29505 -0.00108 0.00000 -0.01868 -0.01952 2.27553 D80 1.88088 0.00144 0.00000 0.01814 0.01821 1.89909 D81 -0.19590 0.00027 0.00000 0.00329 0.00315 -0.19275 D82 -2.29505 0.00108 0.00000 0.01868 0.01952 -2.27553 Item Value Threshold Converged? Maximum Force 0.013085 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.133756 0.001800 NO RMS Displacement 0.023922 0.001200 NO Predicted change in Energy=-4.217692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697419 0.776680 1.434592 2 6 0 -0.793835 1.291931 -0.025495 3 6 0 -2.022013 0.668294 -0.665224 4 6 0 -2.022012 -0.668299 -0.665222 5 6 0 -0.793834 -1.291932 -0.025491 6 6 0 -0.697416 -0.776677 1.434594 7 1 0 0.207774 1.180684 1.900556 8 1 0 -0.819666 2.384880 -0.051392 9 1 0 -2.819212 1.286823 -1.069117 10 1 0 -2.819210 -1.286830 -1.069113 11 1 0 -0.819662 -2.384882 -0.051386 12 1 0 0.207781 -1.180677 1.900555 13 6 0 2.312446 0.000002 0.310081 14 6 0 0.431602 -0.774700 -0.821572 15 6 0 0.431601 0.774699 -0.821574 16 1 0 3.369496 0.000003 0.030817 17 1 0 0.413373 -1.189674 -1.833080 18 1 0 0.413372 1.189670 -1.833083 19 1 0 2.189879 0.000003 1.400464 20 8 0 1.696072 -1.151167 -0.250600 21 8 0 1.696069 1.151170 -0.250602 22 1 0 -1.545328 1.170938 2.004104 23 1 0 -1.545320 -1.170938 2.004110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551333 0.000000 3 C 2.485060 1.518748 0.000000 4 C 2.872582 2.400035 1.336593 0.000000 5 C 2.533830 2.583863 2.400035 1.518748 0.000000 6 C 1.553357 2.533830 2.872583 2.485061 1.551333 7 H 1.095315 2.173768 3.437691 3.869612 3.290396 8 H 2.193035 1.093561 2.183826 3.338312 3.676994 9 H 3.321266 2.278448 1.086846 2.149688 3.441117 10 H 3.876675 3.441117 2.149688 1.086846 2.278448 11 H 3.495504 3.676994 3.338312 2.183826 1.093561 12 H 2.206298 3.290394 3.869611 3.437691 2.173767 13 C 3.305608 3.380928 4.492813 4.492813 3.380928 14 C 2.961714 2.531087 2.850772 2.460891 1.550150 15 C 2.522890 1.550150 2.460891 2.850772 2.531087 16 H 4.371912 4.359539 5.477176 5.477176 4.359539 17 H 3.972164 3.298951 3.278267 2.750786 2.176047 18 H 3.475934 2.176047 2.750786 3.278268 3.298951 19 H 2.990131 3.550351 4.738535 4.738535 3.550351 20 O 3.505034 3.495574 4.160109 3.772164 2.504020 21 O 2.951086 2.504019 3.772163 4.160109 3.495574 22 H 1.094866 2.167637 2.757751 3.276480 3.278678 23 H 2.199205 3.278681 3.276485 2.757756 2.167638 6 7 8 9 10 6 C 0.000000 7 H 2.206298 0.000000 8 H 3.495504 2.513130 0.000000 9 H 3.876677 4.241800 2.497935 0.000000 10 H 3.321267 4.906138 4.302951 2.573653 0.000000 11 H 2.193035 4.192727 4.769762 4.302951 2.497934 12 H 1.095315 2.361361 4.192725 4.906138 4.241800 13 C 3.305606 2.890202 3.953281 5.467359 5.467359 14 C 2.522890 3.359109 3.484508 3.857324 3.300202 15 C 2.961713 2.761325 2.179801 3.300202 3.857324 16 H 4.371910 3.858293 4.821149 6.416064 6.416064 17 H 3.475933 4.427291 4.179980 4.143221 3.323053 18 H 3.972164 3.739306 2.474536 3.323053 4.143222 19 H 2.990129 2.360687 4.105227 5.731120 5.731120 20 O 2.951085 3.504288 4.344221 5.196302 4.590875 21 O 3.505032 2.615984 2.809030 4.590875 5.196302 22 H 2.199205 1.756184 2.495056 3.328798 4.136190 23 H 1.094866 2.934994 4.170793 4.136196 3.328803 11 12 13 14 15 11 H 0.000000 12 H 2.513130 0.000000 13 C 3.953281 2.890195 0.000000 14 C 2.179801 2.761320 2.327741 0.000000 15 C 3.484508 3.359104 2.327741 1.549399 0.000000 16 H 4.821150 3.858286 1.093318 3.155623 3.155623 17 H 2.474537 3.739302 3.100798 1.093473 2.209579 18 H 4.179980 4.427286 3.100797 2.209578 1.093473 19 H 4.105227 2.360680 1.097251 2.937542 2.937542 20 O 2.809031 2.615980 1.421081 1.437575 2.373575 21 O 4.344221 3.504281 1.421081 2.373576 1.437575 22 H 4.170790 2.934996 4.373011 3.959572 3.471269 23 H 2.495056 1.756184 4.373008 3.471269 3.959572 16 17 18 19 20 16 H 0.000000 17 H 3.691627 0.000000 18 H 3.691626 2.379344 0.000000 19 H 1.807603 3.876482 3.876482 0.000000 20 O 2.050546 2.037410 3.103078 2.072451 0.000000 21 O 2.050546 3.103078 2.037410 2.072451 2.302337 22 H 5.424062 4.912533 4.308231 3.960712 4.580670 23 H 5.424059 4.308232 4.912535 3.960708 3.948510 21 22 23 21 O 0.000000 22 H 3.948512 0.000000 23 H 4.580668 2.341876 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703091 -0.776680 1.431520 2 6 0 0.799507 -1.291931 -0.028567 3 6 0 2.027685 -0.668295 -0.668297 4 6 0 2.027685 0.668298 -0.668295 5 6 0 0.799507 1.291932 -0.028564 6 6 0 0.703089 0.776677 1.431522 7 1 0 -0.202102 -1.180684 1.897483 8 1 0 0.825337 -2.384881 -0.054465 9 1 0 2.824883 -1.286825 -1.072189 10 1 0 2.824883 1.286828 -1.072186 11 1 0 0.825336 2.384881 -0.054459 12 1 0 -0.202108 1.180677 1.897482 13 6 0 -2.306774 -0.000001 0.307008 14 6 0 -0.425929 0.774701 -0.824645 15 6 0 -0.425929 -0.774699 -0.824647 16 1 0 -3.363824 -0.000001 0.027744 17 1 0 -0.407700 1.189674 -1.836153 18 1 0 -0.407700 -1.189670 -1.836155 19 1 0 -2.184207 -0.000002 1.397392 20 8 0 -1.690399 1.151169 -0.253673 21 8 0 -1.690398 -1.151169 -0.253674 22 1 0 1.550999 -1.170939 2.001032 23 1 0 1.550993 1.170937 2.001038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132058 1.1749537 1.0760684 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8582346995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo product opt b3ylp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501033 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472355 0.000855879 0.001456543 2 6 -0.000825550 0.000360704 -0.001048088 3 6 0.002327746 0.003876095 0.000505563 4 6 0.002327790 -0.003876100 0.000505598 5 6 -0.000825443 -0.000360648 -0.001048254 6 6 -0.000472264 -0.000855875 0.001456568 7 1 0.000185069 -0.000445172 -0.000573531 8 1 0.000140874 0.000328671 0.000212139 9 1 -0.000589300 -0.000878417 -0.000155451 10 1 -0.000589315 0.000878417 -0.000155453 11 1 0.000140888 -0.000328679 0.000212161 12 1 0.000185058 0.000445160 -0.000573446 13 6 -0.008415309 0.000000067 -0.007936614 14 6 0.004596217 -0.002817514 0.001436255 15 6 0.004596199 0.002817515 0.001436103 16 1 0.002140531 -0.000000015 0.001958259 17 1 -0.000665800 0.000473739 -0.000642095 18 1 -0.000665798 -0.000473739 -0.000642073 19 1 0.001886204 -0.000000035 0.002511060 20 8 -0.002407094 0.005048905 0.000417515 21 8 -0.002407015 -0.005048969 0.000417514 22 1 -0.000095639 -0.000523735 0.000124888 23 1 -0.000095692 0.000523745 0.000124837 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415309 RMS 0.002203894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005123555 RMS 0.000931720 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 8.6822D-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=-5.93212646D-04 EMin= 3.65376234D-03 Quartic linear search produced a step of 0.10662. Iteration 1 RMS(Cart)= 0.00896643 RMS(Int)= 0.00009070 Iteration 2 RMS(Cart)= 0.00007477 RMS(Int)= 0.00004044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R2 2.93542 0.00056 0.00185 0.00093 0.00274 2.93816 R3 2.06985 -0.00026 -0.00191 -0.00029 -0.00219 2.06765 R4 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R5 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R6 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R7 2.92936 -0.00014 -0.00074 -0.00006 -0.00079 2.92857 R8 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R9 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R10 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R11 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R12 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R13 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R14 2.92936 -0.00014 -0.00074 -0.00006 -0.00079 2.92857 R15 2.06985 -0.00026 -0.00191 -0.00029 -0.00219 2.06765 R16 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R17 2.06607 0.00157 -0.00123 0.00550 0.00427 2.07034 R18 2.07350 0.00228 -0.00038 0.00758 0.00720 2.08071 R19 2.68545 -0.00401 -0.00352 -0.01163 -0.01512 2.67034 R20 2.68545 -0.00401 -0.00352 -0.01163 -0.01512 2.67034 R21 2.92794 0.00059 -0.00163 0.00651 0.00488 2.93282 R22 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06591 R23 2.71662 -0.00512 -0.00128 -0.01363 -0.01492 2.70170 R24 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06591 R25 2.71662 -0.00512 -0.00128 -0.01363 -0.01492 2.70170 A1 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A2 1.90630 -0.00025 -0.00006 -0.00455 -0.00461 1.90169 A3 1.89847 0.00036 -0.00140 0.00611 0.00472 1.90318 A4 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A5 1.93917 -0.00031 0.00105 -0.00282 -0.00178 1.93739 A6 1.86075 0.00028 0.00018 0.00471 0.00489 1.86564 A7 1.88633 0.00005 0.00135 -0.00060 0.00074 1.88707 A8 1.93446 -0.00006 0.00033 -0.00010 0.00021 1.93467 A9 1.90011 0.00007 -0.00078 0.00004 -0.00073 1.89937 A10 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A11 1.86080 -0.00064 0.00162 -0.00657 -0.00496 1.85584 A12 1.91770 0.00024 -0.00107 0.00241 0.00134 1.91904 A13 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A14 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A15 2.17621 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A16 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A17 2.17621 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A18 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A19 1.88633 0.00005 0.00135 -0.00060 0.00074 1.88707 A20 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A21 1.86080 -0.00064 0.00162 -0.00657 -0.00496 1.85584 A22 1.93447 -0.00006 0.00033 -0.00010 0.00021 1.93467 A23 1.90011 0.00007 -0.00078 0.00004 -0.00073 1.89937 A24 1.91770 0.00024 -0.00107 0.00241 0.00134 1.91904 A25 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A26 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A27 1.93917 -0.00031 0.00105 -0.00282 -0.00178 1.93739 A28 1.90630 -0.00025 -0.00006 -0.00455 -0.00461 1.90169 A29 1.89847 0.00036 -0.00140 0.00611 0.00472 1.90318 A30 1.86075 0.00028 0.00018 0.00471 0.00489 1.86564 A31 1.94102 -0.00226 -0.00804 -0.02229 -0.03030 1.91072 A32 1.89502 0.00030 0.00228 0.00483 0.00697 1.90199 A33 1.89502 0.00030 0.00228 0.00483 0.00697 1.90199 A34 1.92157 0.00034 0.00103 0.00508 0.00606 1.92763 A35 1.92157 0.00034 0.00103 0.00508 0.00606 1.92763 A36 1.88853 0.00106 0.00190 0.00312 0.00494 1.89347 A37 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A38 1.91267 0.00002 -0.00409 0.00249 -0.00178 1.91089 A39 1.98667 -0.00027 0.00385 -0.00715 -0.00331 1.98336 A40 1.96005 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 A41 1.83576 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A42 1.85739 0.00069 0.00457 0.00828 0.01293 1.87032 A43 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A44 1.91267 0.00002 -0.00409 0.00249 -0.00178 1.91089 A45 1.98667 -0.00027 0.00385 -0.00715 -0.00331 1.98336 A46 1.96005 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 A47 1.83576 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A48 1.85739 0.00069 0.00457 0.00828 0.01293 1.87032 A49 1.90295 -0.00003 -0.00082 -0.00117 -0.00196 1.90098 A50 1.90295 -0.00003 -0.00082 -0.00117 -0.00196 1.90098 D1 0.96077 -0.00027 0.00060 -0.00468 -0.00407 0.95670 D2 3.11804 0.00013 0.00001 0.00042 0.00045 3.11849 D3 -1.05391 0.00043 -0.00162 0.00337 0.00176 -1.05215 D4 3.09834 -0.00058 0.00149 -0.01287 -0.01138 3.08696 D5 -1.02757 -0.00018 0.00090 -0.00777 -0.00686 -1.03443 D6 1.08367 0.00012 -0.00073 -0.00482 -0.00555 1.07812 D7 -1.16030 -0.00019 0.00089 -0.00636 -0.00548 -1.16578 D8 0.99697 0.00021 0.00030 -0.00126 -0.00096 0.99601 D9 3.10821 0.00051 -0.00133 0.00169 0.00035 3.10856 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11212 -0.00036 0.00003 -0.00775 -0.00772 2.10441 D12 -2.09632 -0.00033 0.00179 -0.00723 -0.00542 -2.10174 D13 -2.11213 0.00036 -0.00003 0.00775 0.00772 -2.10441 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07474 0.00003 0.00176 0.00052 0.00229 2.07703 D16 2.09631 0.00033 -0.00179 0.00723 0.00543 2.10174 D17 -2.07475 -0.00003 -0.00176 -0.00052 -0.00229 -2.07704 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.01197 0.00027 -0.00085 0.00432 0.00346 -1.00851 D20 2.11881 0.00011 -0.00038 -0.00175 -0.00216 2.11665 D21 3.13068 0.00010 -0.00133 0.00196 0.00065 3.13133 D22 -0.02173 -0.00006 -0.00086 -0.00411 -0.00498 -0.02671 D23 1.02830 0.00004 -0.00028 0.00067 0.00043 1.02873 D24 -2.12410 -0.00012 0.00020 -0.00541 -0.00520 -2.12930 D25 1.05492 -0.00034 0.00207 -0.00367 -0.00161 1.05331 D26 -3.07121 -0.00040 -0.00545 -0.00476 -0.01014 -3.08135 D27 -0.99387 0.00032 0.00005 0.00287 0.00292 -0.99095 D28 -0.97618 -0.00008 0.00003 0.00049 0.00050 -0.97568 D29 1.18088 -0.00015 -0.00749 -0.00060 -0.00803 1.17284 D30 -3.02497 0.00057 -0.00199 0.00703 0.00502 -3.01994 D31 -3.10679 -0.00023 0.00130 -0.00227 -0.00099 -3.10777 D32 -0.94973 -0.00029 -0.00622 -0.00336 -0.00952 -0.95925 D33 1.12761 0.00043 -0.00072 0.00426 0.00354 1.13115 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.13033 -0.00015 0.00056 -0.00623 -0.00565 3.12468 D36 -3.13033 0.00015 -0.00056 0.00623 0.00565 -3.12468 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.01197 -0.00027 0.00085 -0.00432 -0.00346 1.00851 D39 -3.13068 -0.00010 0.00133 -0.00197 -0.00065 -3.13133 D40 -1.02830 -0.00004 0.00028 -0.00067 -0.00043 -1.02873 D41 -2.11881 -0.00011 0.00038 0.00175 0.00216 -2.11665 D42 0.02173 0.00006 0.00086 0.00411 0.00498 0.02671 D43 2.12410 0.00012 -0.00020 0.00541 0.00520 2.12930 D44 -0.96076 0.00027 -0.00060 0.00468 0.00407 -0.95670 D45 -3.09834 0.00058 -0.00149 0.01287 0.01138 -3.08696 D46 1.16031 0.00019 -0.00089 0.00636 0.00547 1.16578 D47 -3.11804 -0.00013 -0.00001 -0.00042 -0.00045 -3.11849 D48 1.02757 0.00018 -0.00090 0.00776 0.00686 1.03443 D49 -0.99697 -0.00021 -0.00030 0.00125 0.00096 -0.99601 D50 1.05391 -0.00043 0.00162 -0.00337 -0.00176 1.05215 D51 -1.08366 -0.00012 0.00073 0.00482 0.00555 -1.07812 D52 -3.10820 -0.00051 0.00133 -0.00169 -0.00036 -3.10856 D53 0.97618 0.00008 -0.00003 -0.00050 -0.00050 0.97568 D54 -1.18088 0.00015 0.00749 0.00060 0.00803 -1.17284 D55 3.02497 -0.00057 0.00199 -0.00703 -0.00502 3.01994 D56 -1.05492 0.00034 -0.00207 0.00367 0.00161 -1.05331 D57 3.07121 0.00040 0.00545 0.00476 0.01014 3.08135 D58 0.99387 -0.00032 -0.00005 -0.00287 -0.00292 0.99095 D59 3.10679 0.00023 -0.00130 0.00227 0.00099 3.10777 D60 0.94973 0.00029 0.00622 0.00336 0.00952 0.95925 D61 -1.12761 -0.00043 0.00072 -0.00426 -0.00354 -1.13115 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 2.37443 0.00137 0.00471 0.02230 0.02710 2.40153 D66 -1.78002 -0.00101 -0.00309 0.00106 -0.00208 -1.78210 D67 0.32077 0.00026 -0.00013 0.01220 0.01212 0.33289 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12889 -0.00008 0.00808 -0.00228 0.00575 -2.12314 D70 2.14133 -0.00049 0.00433 -0.00912 -0.00481 2.13653 D71 2.12889 0.00008 -0.00808 0.00228 -0.00575 2.12314 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.01296 -0.00041 -0.00374 -0.00684 -0.01056 -2.02352 D74 -2.14133 0.00049 -0.00433 0.00912 0.00481 -2.13653 D75 2.01296 0.00041 0.00374 0.00684 0.01056 2.02352 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89909 0.00016 -0.00194 0.01027 0.00829 -1.89079 D78 0.19275 -0.00002 -0.00034 0.00661 0.00627 0.19902 D79 2.27553 -0.00018 -0.00208 0.00578 0.00358 2.27911 D80 1.89909 -0.00016 0.00194 -0.01027 -0.00829 1.89079 D81 -0.19275 0.00002 0.00034 -0.00661 -0.00627 -0.19902 D82 -2.27553 0.00018 0.00208 -0.00578 -0.00358 -2.27911 Item Value Threshold Converged? Maximum Force 0.005124 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059647 0.001800 NO RMS Displacement 0.008981 0.001200 NO Predicted change in Energy=-3.418070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691509 0.777406 1.434818 2 6 0 -0.790784 1.294978 -0.026746 3 6 0 -2.014149 0.669433 -0.666263 4 6 0 -2.014148 -0.669439 -0.666261 5 6 0 -0.790781 -1.294979 -0.026743 6 6 0 -0.691507 -0.777404 1.434820 7 1 0 0.218616 1.176823 1.892324 8 1 0 -0.816130 2.387510 -0.051689 9 1 0 -2.819454 1.278581 -1.070050 10 1 0 -2.819452 -1.278589 -1.070047 11 1 0 -0.816126 -2.387512 -0.051683 12 1 0 0.218620 -1.176818 1.892325 13 6 0 2.291740 0.000002 0.310342 14 6 0 0.431845 -0.775992 -0.825184 15 6 0 0.431844 0.775991 -0.825186 16 1 0 3.358888 0.000003 0.062381 17 1 0 0.405301 -1.184211 -1.838992 18 1 0 0.405300 1.184208 -1.838995 19 1 0 2.169099 0.000003 1.404553 20 8 0 1.688900 -1.146732 -0.253916 21 8 0 1.688897 1.146734 -0.253918 22 1 0 -1.535239 1.169576 2.010515 23 1 0 -1.535234 -1.169575 2.010519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553675 0.000000 3 C 2.485071 1.515556 0.000000 4 C 2.873546 2.400944 1.338872 0.000000 5 C 2.537872 2.589957 2.400944 1.515556 0.000000 6 C 1.554809 2.537872 2.873546 2.485071 1.553675 7 H 1.094154 2.171561 3.433518 3.865265 3.288086 8 H 2.194919 1.093111 2.182828 3.340341 3.682661 9 H 3.324709 2.281284 1.087484 2.146239 3.439072 10 H 3.876803 3.439072 2.146239 1.087484 2.281284 11 H 3.498845 3.682661 3.340341 2.182828 1.093111 12 H 2.203778 3.288085 3.865265 3.433518 2.171560 13 C 3.281551 3.360437 4.465711 4.465710 3.360437 14 C 2.963542 2.534017 2.845593 2.453465 1.549732 15 C 2.523795 1.549732 2.453465 2.845593 2.534017 16 H 4.346683 4.347951 5.463386 5.463386 4.347951 17 H 3.970991 3.295639 3.265736 2.737521 2.174197 18 H 3.476540 2.174197 2.737521 3.265736 3.295639 19 H 2.964515 3.533621 4.715504 4.715503 3.533621 20 O 3.495779 3.487460 4.145003 3.756381 2.494474 21 O 2.941865 2.494474 3.756381 4.145003 3.487460 22 H 1.094122 2.172641 2.764894 3.282752 3.283089 23 H 2.198645 3.283090 3.282754 2.764896 2.172642 6 7 8 9 10 6 C 0.000000 7 H 2.203778 0.000000 8 H 3.498845 2.513095 0.000000 9 H 3.876803 4.244512 2.506011 0.000000 10 H 3.324709 4.902504 4.300073 2.557170 0.000000 11 H 2.194919 4.189790 4.775022 4.300073 2.506011 12 H 1.094154 2.353641 4.189789 4.902503 4.244512 13 C 3.281550 2.861017 3.935748 5.446517 5.446517 14 C 2.523795 3.353178 3.487619 3.853852 3.299013 15 C 2.963542 2.755175 2.180075 3.299013 3.853852 16 H 4.346683 3.820328 4.810819 6.410075 6.410076 17 H 3.476540 4.419509 4.176546 4.129850 3.316507 18 H 3.970991 3.735993 2.476750 3.316507 4.129851 19 H 2.964514 2.329637 4.090528 5.713499 5.713499 20 O 2.941865 3.488121 4.336696 5.183963 4.583523 21 O 3.495778 2.601728 2.802781 4.583523 5.183962 22 H 2.198645 1.757847 2.500633 3.339307 4.139152 23 H 1.094122 2.931816 4.174047 4.139154 3.339309 11 12 13 14 15 11 H 0.000000 12 H 2.513095 0.000000 13 C 3.935748 2.861015 0.000000 14 C 2.180075 2.755174 2.313179 0.000000 15 C 3.487619 3.353177 2.313179 1.551984 0.000000 16 H 4.810819 3.820326 1.095577 3.155554 3.155554 17 H 2.476750 3.735992 3.095262 1.093231 2.207012 18 H 4.176547 4.419507 3.095262 2.207012 1.093231 19 H 4.090528 2.329635 1.101063 2.931202 2.931203 20 O 2.802782 2.601726 1.413082 1.429679 2.367151 21 O 4.336696 3.488118 1.413083 2.367151 1.429679 22 H 4.174046 2.931817 4.347902 3.961798 3.473546 23 H 2.500633 1.757847 4.347901 3.473546 3.961799 16 17 18 19 20 16 H 0.000000 17 H 3.706920 0.000000 18 H 3.706920 2.368419 0.000000 19 H 1.793607 3.877361 3.877361 0.000000 20 O 2.050343 2.039975 3.097319 2.072706 0.000000 21 O 2.050343 3.097319 2.039975 2.072706 2.293466 22 H 5.395887 4.911692 4.310989 3.931565 4.570339 23 H 5.395886 4.310990 4.911693 3.931564 3.939953 21 22 23 21 O 0.000000 22 H 3.939953 0.000000 23 H 4.570338 2.339152 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695290 -0.777405 1.433710 2 6 0 0.796078 -1.294979 -0.027750 3 6 0 2.020106 -0.669436 -0.665999 4 6 0 2.020106 0.669436 -0.665999 5 6 0 0.796078 1.294979 -0.027749 6 6 0 0.695289 0.777404 1.433711 7 1 0 -0.215309 -1.176821 1.890273 8 1 0 0.821450 -2.387511 -0.052665 9 1 0 2.825829 -1.278584 -1.068951 10 1 0 2.825829 1.278585 -1.068950 11 1 0 0.821449 2.387511 -0.052665 12 1 0 -0.215311 1.176820 1.890272 13 6 0 -2.286792 0.000000 0.306142 14 6 0 -0.425720 0.775992 -0.827457 15 6 0 -0.425720 -0.775992 -0.827457 16 1 0 -3.353682 0.000000 0.057075 17 1 0 -0.398126 1.184210 -1.841237 18 1 0 -0.398126 -1.184209 -1.841238 19 1 0 -2.165284 0.000000 1.400480 20 8 0 -1.683366 1.146733 -0.257492 21 8 0 -1.683366 -1.146733 -0.257492 22 1 0 1.538422 -1.169576 2.010281 23 1 0 1.538420 1.169576 2.010283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116062 1.1830233 1.0837298 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1229309426 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo product opt b3ylp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000689 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850410 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144226 -0.000259832 -0.000118936 2 6 -0.001109643 -0.000594679 -0.000407364 3 6 -0.000030246 0.001066280 0.000233213 4 6 -0.000030305 -0.001066297 0.000233232 5 6 -0.001109596 0.000594639 -0.000407398 6 6 -0.000144234 0.000259827 -0.000118918 7 1 0.000333680 0.000114618 0.000194557 8 1 0.000148621 0.000604990 0.000172752 9 1 0.000189466 -0.000433962 0.000045122 10 1 0.000189497 0.000433989 0.000045138 11 1 0.000148627 -0.000604944 0.000172757 12 1 0.000333707 -0.000114613 0.000194600 13 6 0.000283009 0.000000025 -0.000574908 14 6 0.000811832 -0.001282786 0.000977735 15 6 0.000811830 0.001282754 0.000977744 16 1 0.000830182 0.000000005 0.000008633 17 1 0.000136840 -0.000280461 -0.000621631 18 1 0.000136843 0.000280465 -0.000621615 19 1 -0.000040022 0.000000008 0.000822364 20 8 -0.000555823 0.001251682 -0.000665629 21 8 -0.000555766 -0.001251712 -0.000665616 22 1 -0.000317129 -0.000007753 0.000062108 23 1 -0.000317142 0.000007755 0.000062057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282786 RMS 0.000562307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836932 RMS 0.000282099 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=-2.64269721D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02898 -0.02898 Iteration 1 RMS(Cart)= 0.00480848 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R2 2.93816 -0.00004 0.00008 -0.00016 -0.00008 2.93808 R3 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R4 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R5 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R8 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R9 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R10 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R11 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R12 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R13 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R14 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R15 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R16 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R17 2.07034 0.00081 0.00012 0.00255 0.00268 2.07302 R18 2.08071 0.00082 0.00021 0.00281 0.00301 2.08372 R19 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 R20 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 R21 2.93282 0.00084 0.00014 0.00311 0.00325 2.93607 R22 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R23 2.70170 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 R24 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R25 2.70170 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 A1 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A2 1.90169 0.00002 -0.00013 0.00080 0.00067 1.90236 A3 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A4 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A5 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A6 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A7 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A8 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A9 1.89937 0.00022 -0.00002 0.00139 0.00137 1.90074 A10 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A11 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A12 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A13 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A14 2.12144 0.00023 0.00025 0.00222 0.00246 2.12390 A15 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A16 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A18 2.12144 0.00023 0.00025 0.00222 0.00246 2.12390 A19 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A20 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A21 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A22 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A23 1.89937 0.00022 -0.00002 0.00139 0.00137 1.90074 A24 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A25 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A26 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A27 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A28 1.90169 0.00002 -0.00013 0.00080 0.00067 1.90236 A29 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A30 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A31 1.91072 -0.00014 -0.00088 -0.00279 -0.00367 1.90705 A32 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A33 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A34 1.92763 0.00015 0.00018 0.00036 0.00053 1.92816 A35 1.92763 0.00015 0.00018 0.00036 0.00053 1.92816 A36 1.89347 -0.00081 0.00014 -0.00300 -0.00286 1.89061 A37 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A38 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A39 1.98336 0.00070 -0.00010 0.00578 0.00568 1.98904 A40 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A41 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83131 A42 1.87032 -0.00020 0.00037 -0.00149 -0.00111 1.86921 A43 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A44 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A45 1.98336 0.00070 -0.00010 0.00578 0.00568 1.98904 A46 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A47 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83131 A48 1.87032 -0.00020 0.00037 -0.00149 -0.00111 1.86921 A49 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 A50 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 D1 0.95670 0.00004 -0.00012 0.00040 0.00029 0.95698 D2 3.11849 0.00002 0.00001 0.00083 0.00084 3.11934 D3 -1.05215 0.00000 0.00005 0.00045 0.00050 -1.05165 D4 3.08696 0.00004 -0.00033 0.00153 0.00120 3.08816 D5 -1.03443 0.00001 -0.00020 0.00195 0.00175 -1.03267 D6 1.07812 0.00000 -0.00016 0.00157 0.00141 1.07953 D7 -1.16578 0.00009 -0.00016 0.00266 0.00250 -1.16328 D8 0.99601 0.00006 -0.00003 0.00309 0.00306 0.99907 D9 3.10856 0.00005 0.00001 0.00270 0.00271 3.11127 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10441 0.00005 -0.00022 0.00145 0.00123 2.10563 D12 -2.10174 0.00005 -0.00016 0.00193 0.00177 -2.09997 D13 -2.10441 -0.00005 0.00022 -0.00145 -0.00122 -2.10563 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07703 0.00000 0.00007 0.00048 0.00055 2.07758 D16 2.10174 -0.00005 0.00016 -0.00193 -0.00177 2.09997 D17 -2.07704 0.00000 -0.00007 -0.00048 -0.00054 -2.07758 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D20 2.11665 -0.00007 -0.00006 0.00070 0.00064 2.11729 D21 3.13133 0.00011 0.00002 0.00118 0.00120 3.13253 D22 -0.02671 0.00008 -0.00014 0.00240 0.00226 -0.02444 D23 1.02873 0.00012 0.00001 0.00033 0.00034 1.02907 D24 -2.12930 0.00009 -0.00015 0.00155 0.00140 -2.12791 D25 1.05331 -0.00015 -0.00005 -0.00099 -0.00103 1.05228 D26 -3.08135 -0.00012 -0.00029 -0.00337 -0.00366 -3.08501 D27 -0.99095 0.00002 0.00008 -0.00209 -0.00200 -0.99295 D28 -0.97568 0.00001 0.00001 0.00022 0.00024 -0.97545 D29 1.17284 0.00005 -0.00023 -0.00216 -0.00239 1.17045 D30 -3.01994 0.00018 0.00015 -0.00088 -0.00073 -3.02068 D31 -3.10777 -0.00013 -0.00003 -0.00208 -0.00210 -3.10988 D32 -0.95925 -0.00010 -0.00028 -0.00446 -0.00473 -0.96398 D33 1.13115 0.00004 0.00010 -0.00317 -0.00307 1.12808 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.12468 -0.00002 -0.00016 0.00131 0.00114 3.12583 D36 -3.12468 0.00002 0.00016 -0.00131 -0.00114 -3.12583 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D39 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13253 D40 -1.02873 -0.00012 -0.00001 -0.00033 -0.00034 -1.02907 D41 -2.11665 0.00007 0.00006 -0.00070 -0.00064 -2.11729 D42 0.02671 -0.00008 0.00014 -0.00240 -0.00226 0.02444 D43 2.12930 -0.00009 0.00015 -0.00155 -0.00140 2.12791 D44 -0.95670 -0.00004 0.00012 -0.00040 -0.00029 -0.95698 D45 -3.08696 -0.00004 0.00033 -0.00153 -0.00120 -3.08816 D46 1.16578 -0.00009 0.00016 -0.00266 -0.00250 1.16328 D47 -3.11849 -0.00002 -0.00001 -0.00083 -0.00084 -3.11934 D48 1.03443 -0.00001 0.00020 -0.00195 -0.00175 1.03267 D49 -0.99601 -0.00006 0.00003 -0.00309 -0.00306 -0.99907 D50 1.05215 0.00000 -0.00005 -0.00045 -0.00050 1.05165 D51 -1.07812 0.00000 0.00016 -0.00157 -0.00141 -1.07953 D52 -3.10856 -0.00005 -0.00001 -0.00271 -0.00272 -3.11127 D53 0.97568 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D54 -1.17284 -0.00005 0.00023 0.00216 0.00239 -1.17045 D55 3.01994 -0.00018 -0.00015 0.00088 0.00073 3.02068 D56 -1.05331 0.00015 0.00005 0.00099 0.00103 -1.05228 D57 3.08135 0.00012 0.00029 0.00337 0.00366 3.08501 D58 0.99095 -0.00002 -0.00008 0.00209 0.00200 0.99295 D59 3.10777 0.00013 0.00003 0.00208 0.00210 3.10988 D60 0.95925 0.00010 0.00028 0.00446 0.00473 0.96398 D61 -1.13115 -0.00004 -0.00010 0.00317 0.00307 -1.12808 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 2.40153 -0.00004 0.00079 0.00057 0.00136 2.40289 D66 -1.78210 0.00009 -0.00006 -0.00101 -0.00107 -1.78317 D67 0.33289 -0.00015 0.00035 -0.00227 -0.00191 0.33097 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12314 0.00013 0.00017 0.00226 0.00242 -2.12072 D70 2.13653 0.00052 -0.00014 0.00560 0.00546 2.14198 D71 2.12314 -0.00013 -0.00017 -0.00226 -0.00242 2.12072 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02352 0.00039 -0.00031 0.00334 0.00304 -2.02049 D74 -2.13653 -0.00052 0.00014 -0.00560 -0.00546 -2.14198 D75 2.02352 -0.00039 0.00031 -0.00334 -0.00304 2.02048 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89079 0.00006 0.00024 -0.00248 -0.00224 -1.89304 D78 0.19902 0.00000 0.00018 -0.00100 -0.00082 0.19820 D79 2.27911 -0.00010 0.00010 -0.00394 -0.00384 2.27528 D80 1.89079 -0.00006 -0.00024 0.00248 0.00224 1.89304 D81 -0.19902 0.00000 -0.00018 0.00100 0.00082 -0.19820 D82 -2.27911 0.00010 -0.00010 0.00394 0.00384 -2.27528 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027413 0.001800 NO RMS Displacement 0.004805 0.001200 NO Predicted change in Energy=-3.118215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696717 0.777383 1.436972 2 6 0 -0.791777 1.295683 -0.025089 3 6 0 -2.013490 0.669804 -0.665851 4 6 0 -2.013489 -0.669810 -0.665849 5 6 0 -0.791775 -1.295684 -0.025086 6 6 0 -0.696715 -0.777381 1.436973 7 1 0 0.211849 1.177174 1.898389 8 1 0 -0.816092 2.389110 -0.048171 9 1 0 -2.819002 1.276081 -1.072262 10 1 0 -2.819000 -1.276089 -1.072259 11 1 0 -0.816087 -2.389111 -0.048165 12 1 0 0.211851 -1.177169 1.898392 13 6 0 2.299595 0.000003 0.303808 14 6 0 0.433283 -0.776852 -0.822919 15 6 0 0.433281 0.776851 -0.822920 16 1 0 3.367483 0.000003 0.052789 17 1 0 0.405519 -1.184040 -1.838165 18 1 0 0.405517 1.184037 -1.838168 19 1 0 2.183605 0.000004 1.400349 20 8 0 1.692224 -1.144774 -0.257160 21 8 0 1.692222 1.144777 -0.257163 22 1 0 -1.543876 1.168048 2.009239 23 1 0 -1.543873 -1.168046 2.009242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554121 0.000000 3 C 2.483410 1.514887 0.000000 4 C 2.872301 2.401315 1.339614 0.000000 5 C 2.538555 2.591367 2.401315 1.514887 0.000000 6 C 1.554765 2.538555 2.872301 2.483410 1.554121 7 H 1.094636 2.172804 3.432912 3.865073 3.289688 8 H 2.194894 1.093941 2.184331 3.342495 3.684947 9 H 3.324011 2.281797 1.087010 2.144881 3.438053 10 H 3.875187 3.438053 2.144881 1.087010 2.281797 11 H 3.499510 3.684947 3.342495 2.184331 1.093941 12 H 2.204241 3.289687 3.865073 3.432912 2.172804 13 C 3.296401 3.368017 4.471194 4.471194 3.368017 14 C 2.966420 2.536278 2.846785 2.454143 1.551286 15 C 2.526659 1.551286 2.454143 2.846785 2.536278 16 H 4.363256 4.357097 5.469913 5.469913 4.357097 17 H 3.973490 3.296936 3.265374 2.736851 2.175599 18 H 3.479486 2.175599 2.736851 3.265374 3.296936 19 H 2.983607 3.544511 4.725825 4.725825 3.544511 20 O 3.503114 3.489978 4.146328 3.758314 2.499376 21 O 2.951626 2.499376 3.758314 4.146328 3.489978 22 H 1.094435 2.172656 2.761320 3.279383 3.282394 23 H 2.197695 3.282394 3.279383 2.761320 2.172656 6 7 8 9 10 6 C 0.000000 7 H 2.204241 0.000000 8 H 3.499510 2.512876 0.000000 9 H 3.875187 4.245068 2.509830 0.000000 10 H 3.324011 4.901968 4.300474 2.552171 0.000000 11 H 2.194894 4.190956 4.778221 4.300474 2.509830 12 H 1.094636 2.354342 4.190956 4.901968 4.245068 13 C 3.296401 2.878733 3.941982 5.451787 5.451787 14 C 2.526659 3.357494 3.490628 3.854097 3.299811 15 C 2.966420 2.759496 2.181868 3.299811 3.854097 16 H 4.363256 3.840573 4.818747 6.416129 6.416129 17 H 3.479486 4.424328 4.178973 4.127510 3.315510 18 H 3.973490 3.741579 2.479640 3.315510 4.127511 19 H 2.983607 2.349808 4.099295 5.724356 5.724356 20 O 2.951626 3.497048 4.338624 5.184216 4.586150 21 O 3.503114 2.615140 2.807789 4.586150 5.184216 22 H 2.197695 1.759244 2.500719 3.336654 4.134655 23 H 1.094435 2.931707 4.173245 4.134656 3.336655 11 12 13 14 15 11 H 0.000000 12 H 2.512876 0.000000 13 C 3.941982 2.878733 0.000000 14 C 2.181868 2.759495 2.314333 0.000000 15 C 3.490628 3.357494 2.314333 1.553703 0.000000 16 H 4.818747 3.840573 1.096994 3.159098 3.159098 17 H 2.479640 3.741578 3.094759 1.094211 2.208300 18 H 4.178973 4.424327 3.094759 2.208300 1.094211 19 H 4.099295 2.349808 1.102658 2.934289 2.934289 20 O 2.807789 2.615140 1.412126 1.428419 2.365939 21 O 4.338624 3.497048 1.412126 2.365939 1.428419 22 H 4.173245 2.931707 4.364068 3.963951 3.476105 23 H 2.500719 1.759244 4.364068 3.476106 3.963951 16 17 18 19 20 16 H 0.000000 17 H 3.708220 0.000000 18 H 3.708220 2.368077 0.000000 19 H 1.793735 3.879629 3.879629 0.000000 20 O 2.052578 2.038805 3.094925 2.073477 0.000000 21 O 2.052578 3.094925 2.038805 2.073477 2.289551 22 H 5.414192 4.912736 4.313110 3.953377 4.577997 23 H 5.414191 4.313110 4.912736 3.953377 3.950879 21 22 23 21 O 0.000000 22 H 3.950879 0.000000 23 H 4.577997 2.336095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705905 -0.777382 1.433646 2 6 0 0.797523 -1.295684 -0.028634 3 6 0 2.017725 -0.669807 -0.672271 4 6 0 2.017725 0.669807 -0.672271 5 6 0 0.797523 1.295684 -0.028634 6 6 0 0.705905 0.777382 1.433646 7 1 0 -0.201572 -1.177171 1.897201 8 1 0 0.821782 -2.389110 -0.051772 9 1 0 2.822278 -1.276085 -1.080576 10 1 0 2.822278 1.276085 -1.080576 11 1 0 0.821782 2.389110 -0.051772 12 1 0 -0.201572 1.177171 1.897201 13 6 0 -2.293064 0.000000 0.307538 14 6 0 -0.429409 0.776852 -0.823580 15 6 0 -0.429409 -0.776852 -0.823580 16 1 0 -3.361541 0.000000 0.059033 17 1 0 -0.404035 1.184039 -1.838889 18 1 0 -0.404035 -1.184039 -1.838889 19 1 0 -2.174494 0.000000 1.403802 20 8 0 -1.687015 1.144776 -0.254860 21 8 0 -1.687015 -1.144776 -0.254860 22 1 0 1.554409 -1.168047 2.003917 23 1 0 1.554409 1.168047 2.003918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116351 1.1797038 1.0812143 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7339808609 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo product opt b3ylp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001517 0.000000 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876133 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080420 -0.000174371 -0.000142777 2 6 -0.000164942 -0.000129341 -0.000053444 3 6 0.000077555 -0.000008123 0.000005393 4 6 0.000077536 0.000008125 0.000005383 5 6 -0.000164918 0.000129330 -0.000053447 6 6 0.000080421 0.000174370 -0.000142766 7 1 0.000135128 0.000009659 0.000079639 8 1 0.000028160 0.000069115 0.000037937 9 1 0.000060968 -0.000053983 0.000022308 10 1 0.000060977 0.000053988 0.000022311 11 1 0.000028159 -0.000069111 0.000037937 12 1 0.000135131 -0.000009647 0.000079645 13 6 0.000053106 0.000000009 0.000599119 14 6 0.000172148 -0.000359551 0.000056925 15 6 0.000172148 0.000359550 0.000056927 16 1 -0.000118593 -0.000000002 -0.000264810 17 1 -0.000000073 -0.000109216 -0.000043234 18 1 -0.000000076 0.000109220 -0.000043233 19 1 -0.000147645 -0.000000006 0.000007842 20 8 -0.000254662 -0.000254985 -0.000149207 21 8 -0.000254657 0.000254973 -0.000149219 22 1 -0.000028143 0.000071832 0.000015393 23 1 -0.000028148 -0.000071834 0.000015377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599119 RMS 0.000144178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330722 RMS 0.000089205 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 7.6311D-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 --- 0.07450 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 --- 0.38265 0.39339 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82718832D-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 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R2 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R3 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R4 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R5 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R8 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R9 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R10 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R11 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R12 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R13 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R14 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R15 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R16 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R17 2.07302 -0.00005 -0.00036 0.00034 -0.00002 2.07300 R18 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R19 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R20 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R21 2.93607 0.00033 -0.00044 0.00219 0.00175 2.93782 R22 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R23 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R24 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R25 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 A1 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A2 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A3 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A4 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A5 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A6 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A7 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A8 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A9 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89964 A10 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A11 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A14 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A15 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A18 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A19 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A20 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A21 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A22 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A23 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89964 A24 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A27 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A28 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A29 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A30 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A31 1.90705 0.00022 0.00017 0.00150 0.00167 1.90872 A32 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A33 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A34 1.92816 -0.00003 0.00000 0.00036 0.00036 1.92851 A35 1.92816 -0.00003 0.00000 0.00036 0.00036 1.92851 A36 1.89061 0.00017 0.00051 -0.00057 -0.00006 1.89055 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00026 0.00038 1.91033 A39 1.98904 -0.00018 -0.00092 -0.00029 -0.00121 1.98783 A40 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A41 1.83131 0.00009 0.00025 -0.00040 -0.00016 1.83115 A42 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.90995 0.00006 0.00012 0.00026 0.00038 1.91033 A45 1.98904 -0.00018 -0.00092 -0.00029 -0.00121 1.98783 A46 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A47 1.83131 0.00009 0.00025 -0.00040 -0.00016 1.83115 A48 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A49 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 A50 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 D1 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D2 3.11934 0.00000 -0.00012 0.00027 0.00015 3.11948 D3 -1.05165 -0.00008 -0.00005 -0.00088 -0.00093 -1.05258 D4 3.08816 -0.00005 -0.00033 -0.00054 -0.00087 3.08729 D5 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03275 D6 1.07953 -0.00006 -0.00029 -0.00086 -0.00115 1.07837 D7 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D8 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99889 D9 3.11127 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10563 0.00004 -0.00029 0.00040 0.00011 2.10575 D12 -2.09997 0.00004 -0.00035 0.00045 0.00010 -2.09987 D13 -2.10563 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07758 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D16 2.09997 -0.00004 0.00034 -0.00045 -0.00010 2.09987 D17 -2.07758 0.00001 0.00005 -0.00004 0.00001 -2.07757 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D20 2.11729 0.00006 -0.00013 0.00109 0.00096 2.11825 D21 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D22 -0.02444 0.00001 -0.00042 0.00108 0.00066 -0.02378 D23 1.02907 0.00000 -0.00005 0.00000 -0.00004 1.02903 D24 -2.12791 -0.00003 -0.00028 0.00052 0.00023 -2.12767 D25 1.05228 0.00005 0.00014 0.00058 0.00072 1.05299 D26 -3.08501 0.00008 0.00043 0.00155 0.00199 -3.08302 D27 -0.99295 0.00006 0.00035 0.00151 0.00186 -0.99110 D28 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D29 1.17045 0.00006 0.00027 0.00126 0.00153 1.17198 D30 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01928 D31 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D32 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D33 1.12808 -0.00001 0.00052 0.00010 0.00063 1.12870 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D36 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D39 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D40 -1.02907 0.00000 0.00005 0.00000 0.00004 -1.02903 D41 -2.11729 -0.00006 0.00013 -0.00109 -0.00096 -2.11825 D42 0.02444 -0.00001 0.00042 -0.00108 -0.00066 0.02378 D43 2.12791 0.00003 0.00028 -0.00052 -0.00023 2.12767 D44 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D45 -3.08816 0.00005 0.00033 0.00054 0.00087 -3.08729 D46 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D47 -3.11934 0.00000 0.00012 -0.00027 -0.00015 -3.11948 D48 1.03267 -0.00002 0.00036 -0.00029 0.00008 1.03275 D49 -0.99907 -0.00001 0.00049 -0.00031 0.00018 -0.99889 D50 1.05165 0.00008 0.00005 0.00088 0.00093 1.05258 D51 -1.07953 0.00006 0.00029 0.00086 0.00115 -1.07837 D52 -3.11127 0.00006 0.00042 0.00084 0.00126 -3.11002 D53 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D54 -1.17045 -0.00006 -0.00027 -0.00126 -0.00153 -1.17198 D55 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01928 D56 -1.05228 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D57 3.08501 -0.00008 -0.00043 -0.00155 -0.00199 3.08302 D58 0.99295 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D59 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D60 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D61 -1.12808 0.00001 -0.00052 -0.00010 -0.00063 -1.12870 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 2.40289 -0.00011 0.00014 0.00008 0.00022 2.40312 D66 -1.78317 0.00003 0.00014 0.00161 0.00175 -1.78142 D67 0.33097 0.00008 0.00045 0.00191 0.00236 0.33333 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12072 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D70 2.14198 -0.00017 -0.00091 -0.00078 -0.00169 2.14030 D71 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02049 -0.00011 -0.00061 -0.00014 -0.00075 -2.02124 D74 -2.14198 0.00017 0.00091 0.00078 0.00169 -2.14030 D75 2.02048 0.00011 0.00061 0.00014 0.00075 2.02124 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89304 0.00010 0.00046 0.00204 0.00249 -1.89054 D78 0.19820 0.00003 0.00021 0.00117 0.00138 0.19958 D79 2.27528 0.00010 0.00064 0.00192 0.00256 2.27784 D80 1.89304 -0.00010 -0.00046 -0.00204 -0.00249 1.89054 D81 -0.19820 -0.00003 -0.00021 -0.00117 -0.00138 -0.19958 D82 -2.27528 -0.00010 -0.00064 -0.00192 -0.00256 -2.27783 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=-3.890418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694349 0.777306 1.435915 2 6 0 -0.791931 1.295713 -0.025882 3 6 0 -2.013861 0.669759 -0.665644 4 6 0 -2.013859 -0.669764 -0.665643 5 6 0 -0.791929 -1.295715 -0.025878 6 6 0 -0.694348 -0.777304 1.435917 7 1 0 0.215273 1.176841 1.896021 8 1 0 -0.816110 2.389286 -0.048422 9 1 0 -2.819582 1.275745 -1.071727 10 1 0 -2.819580 -1.275753 -1.071724 11 1 0 -0.816105 -2.389287 -0.048417 12 1 0 0.215276 -1.176836 1.896023 13 6 0 2.296228 0.000003 0.306713 14 6 0 0.432912 -0.777314 -0.824056 15 6 0 0.432911 0.777313 -0.824058 16 1 0 3.364454 0.000003 0.057171 17 1 0 0.405820 -1.185540 -1.839075 18 1 0 0.405818 1.185536 -1.839078 19 1 0 2.176885 0.000004 1.402985 20 8 0 1.690827 -1.144932 -0.256631 21 8 0 1.690825 1.144935 -0.256633 22 1 0 -1.540520 1.168395 2.009523 23 1 0 -1.540518 -1.168393 2.009526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554065 0.000000 3 C 2.483793 1.514670 0.000000 4 C 2.872571 2.401146 1.339523 0.000000 5 C 2.538459 2.591428 2.401146 1.514670 0.000000 6 C 1.554609 2.538459 2.872571 2.483793 1.554065 7 H 1.094869 2.173086 3.433409 3.865372 3.289632 8 H 2.194667 1.094072 2.184570 3.342656 3.685149 9 H 3.324655 2.281570 1.086881 2.144552 3.437671 10 H 3.875553 3.437671 2.144552 1.086881 2.281570 11 H 3.499340 3.685149 3.342656 2.184570 1.094072 12 H 2.204038 3.289632 3.865372 3.433409 2.173086 13 C 3.289810 3.365444 4.468883 4.468883 3.365444 14 C 2.965642 2.536684 2.847071 2.454252 1.551149 15 C 2.525509 1.551149 2.454252 2.847071 2.536684 16 H 4.356492 4.354458 5.467843 5.467843 4.354458 17 H 3.973499 3.298317 3.267097 2.738214 2.175873 18 H 3.478879 2.175873 2.738214 3.267097 3.298317 19 H 2.974772 3.540394 4.721244 4.721244 3.540394 20 O 3.499825 3.489138 4.145492 3.757363 2.498011 21 O 2.947699 2.498011 3.757363 4.145492 3.489138 22 H 1.094524 2.172434 2.762102 3.280151 3.282542 23 H 2.197903 3.282543 3.280151 2.762103 2.172434 6 7 8 9 10 6 C 0.000000 7 H 2.204038 0.000000 8 H 3.499340 2.512893 0.000000 9 H 3.875553 4.245899 2.510185 0.000000 10 H 3.324655 4.902353 4.300413 2.551499 0.000000 11 H 2.194667 4.190686 4.778573 4.300413 2.510185 12 H 1.094869 2.353676 4.190686 4.902353 4.245899 13 C 3.289810 2.870753 3.939726 5.449691 5.449691 14 C 2.525509 3.356323 3.491278 3.854234 3.299771 15 C 2.965642 2.757865 2.181770 3.299771 3.854234 16 H 4.356492 3.831926 4.816319 6.414377 6.414377 17 H 3.478879 4.423583 4.180781 4.129161 3.316650 18 H 3.973499 3.739966 2.479630 3.316650 4.129161 19 H 2.974772 2.340075 4.095518 5.719825 5.719825 20 O 2.947699 3.493107 4.338062 5.183421 4.585331 21 O 3.499825 2.610017 2.806507 4.585331 5.183421 22 H 2.197903 1.759479 2.500097 3.337907 4.135691 23 H 1.094524 2.931861 4.173368 4.135691 3.337908 11 12 13 14 15 11 H 0.000000 12 H 2.512893 0.000000 13 C 3.939726 2.870752 0.000000 14 C 2.181770 2.757865 2.314046 0.000000 15 C 3.491278 3.356323 2.314046 1.554627 0.000000 16 H 4.816319 3.831926 1.096986 3.158278 3.158278 17 H 2.479630 3.739966 3.095733 1.094370 2.209929 18 H 4.180781 4.423583 3.095733 2.209929 1.094370 19 H 4.095518 2.340074 1.102749 2.933492 2.933492 20 O 2.806507 2.610017 1.412353 1.428098 2.366295 21 O 4.338061 3.493106 1.412353 2.366295 1.428098 22 H 4.173368 2.931861 4.357217 3.963508 3.475134 23 H 2.500097 1.759479 4.357217 3.475134 3.963508 16 17 18 19 20 16 H 0.000000 17 H 3.708743 0.000000 18 H 3.708743 2.371076 0.000000 19 H 1.794864 3.879837 3.879837 0.000000 20 O 2.051920 2.038878 3.096203 2.073994 0.000000 21 O 2.051920 3.096203 2.038878 2.073994 2.289867 22 H 5.406995 4.913345 4.312801 3.943619 4.574772 23 H 5.406995 4.312801 4.913345 3.943619 3.946848 21 22 23 21 O 0.000000 22 H 3.946848 0.000000 23 H 4.574772 2.336788 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701527 -0.777305 1.433522 2 6 0 0.797447 -1.295714 -0.028384 3 6 0 2.018649 -0.669761 -0.669536 4 6 0 2.018649 0.669761 -0.669536 5 6 0 0.797447 1.295714 -0.028384 6 6 0 0.701527 0.777305 1.433522 7 1 0 -0.207573 -1.176838 1.894662 8 1 0 0.821598 -2.389287 -0.050951 9 1 0 2.823908 -1.275749 -1.076534 10 1 0 2.823908 1.275750 -1.076534 11 1 0 0.821598 2.389287 -0.050951 12 1 0 -0.207573 1.176838 1.894662 13 6 0 -2.290332 0.000000 0.307719 14 6 0 -0.428301 0.777314 -0.825168 15 6 0 -0.428301 -0.777314 -0.825169 16 1 0 -3.358840 0.000000 0.059391 17 1 0 -0.402362 1.185538 -1.840218 18 1 0 -0.402362 -1.185538 -1.840218 19 1 0 -2.169742 0.000000 1.403854 20 8 0 -1.685570 1.144933 -0.256314 21 8 0 -1.685570 -1.144933 -0.256314 22 1 0 1.548349 -1.168394 2.006168 23 1 0 1.548349 1.168394 2.006168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115161 1.1809852 1.0821699 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8650582233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo product opt b3ylp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000586 0.000000 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879973 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002895 -0.000059272 0.000021382 2 6 -0.000071115 -0.000033113 -0.000025963 3 6 0.000069295 0.000045296 0.000038127 4 6 0.000069289 -0.000045294 0.000038125 5 6 -0.000071102 0.000033113 -0.000025968 6 6 -0.000002893 0.000059271 0.000021387 7 1 -0.000043314 0.000008763 -0.000009757 8 1 0.000000219 -0.000013328 0.000003558 9 1 0.000000695 0.000009011 -0.000004449 10 1 0.000000696 -0.000009011 -0.000004449 11 1 0.000000217 0.000013326 0.000003559 12 1 -0.000043316 -0.000008759 -0.000009758 13 6 0.000227149 0.000000006 0.000209077 14 6 0.000051643 -0.000088304 -0.000019187 15 6 0.000051648 0.000088303 -0.000019187 16 1 -0.000094222 0.000000000 -0.000026029 17 1 0.000019552 0.000013536 0.000027844 18 1 0.000019550 -0.000013534 0.000027844 19 1 -0.000060019 -0.000000002 -0.000116291 20 8 -0.000070845 -0.000089687 -0.000085264 21 8 -0.000070842 0.000089679 -0.000085267 22 1 0.000010308 0.000010802 0.000020335 23 1 0.000010306 -0.000010802 0.000020332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227149 RMS 0.000057883 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 0.000024799 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 0.51076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01389043D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01593 -0.01582 -0.00807 0.00796 Iteration 1 RMS(Cart)= 0.00022022 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R2 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R3 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R4 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R5 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R9 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R10 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R13 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R14 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R15 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R17 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07275 R18 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 A1 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A2 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A3 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A4 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A5 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A6 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A8 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A9 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A10 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A11 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A14 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A15 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A18 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A19 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A20 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A21 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A22 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A23 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A24 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A27 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A28 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A29 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A30 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A32 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A33 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A34 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A35 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A36 1.89055 0.00000 -0.00004 0.00003 -0.00002 1.89053 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A39 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A45 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A46 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A47 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A48 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A49 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A50 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 D1 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D2 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D3 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D4 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D5 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D6 1.07837 0.00001 0.00003 0.00008 0.00010 1.07848 D7 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D8 0.99889 -0.00001 0.00001 -0.00021 -0.00020 0.99869 D9 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10986 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10575 0.00000 0.00006 -0.00007 0.00000 2.10574 D12 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D13 -2.10575 0.00000 -0.00006 0.00007 0.00000 -2.10574 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D16 2.09987 0.00001 -0.00005 0.00021 0.00017 2.10004 D17 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D20 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D21 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D22 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02356 D23 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D24 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D25 1.05299 -0.00001 0.00002 -0.00009 -0.00006 1.05293 D26 -3.08302 -0.00001 0.00011 -0.00016 -0.00005 -3.08307 D27 -0.99110 -0.00002 0.00001 -0.00012 -0.00011 -0.99121 D28 -0.97519 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D29 1.17198 -0.00001 0.00009 -0.00019 -0.00011 1.17187 D30 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D31 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D32 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D33 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D36 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D39 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D40 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D41 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D42 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D43 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D44 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D45 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D46 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D47 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D48 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D49 -0.99889 0.00001 -0.00001 0.00021 0.00020 -0.99869 D50 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05259 D51 -1.07837 -0.00001 -0.00003 -0.00008 -0.00010 -1.07848 D52 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10986 D53 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D54 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17187 D55 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D56 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D57 3.08302 0.00001 -0.00011 0.00016 0.00005 3.08307 D58 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D59 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D60 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D61 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 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 2.40312 -0.00002 -0.00021 0.00043 0.00021 2.40333 D66 -1.78142 0.00004 0.00004 0.00085 0.00090 -1.78052 D67 0.33333 0.00000 -0.00006 0.00053 0.00047 0.33380 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D70 2.14030 0.00001 0.00001 0.00009 0.00011 2.14040 D71 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02124 0.00001 0.00007 0.00011 0.00018 -2.02106 D74 -2.14030 -0.00001 -0.00001 -0.00009 -0.00011 -2.14040 D75 2.02124 -0.00001 -0.00007 -0.00011 -0.00018 2.02106 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89054 0.00001 -0.00003 0.00035 0.00033 -1.89022 D78 0.19958 0.00000 -0.00003 0.00031 0.00028 0.19986 D79 2.27784 0.00000 0.00001 0.00021 0.00023 2.27806 D80 1.89054 -0.00001 0.00003 -0.00035 -0.00033 1.89022 D81 -0.19958 0.00000 0.00003 -0.00031 -0.00028 -0.19986 D82 -2.27783 0.00000 -0.00001 -0.00021 -0.00023 -2.27806 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=-2.372283D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5546 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3395 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5147 -DE/DX = -0.0001 ! ! R11 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,14) 1.5511 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0949 -DE/DX = 0.0 ! ! R16 R(6,23) 1.0945 -DE/DX = 0.0 ! ! R17 R(13,16) 1.097 -DE/DX = -0.0001 ! ! R18 R(13,19) 1.1027 -DE/DX = -0.0001 ! ! R19 R(13,20) 1.4124 -DE/DX = 0.0001 ! ! R20 R(13,21) 1.4124 -DE/DX = 0.0001 ! ! R21 R(14,15) 1.5546 -DE/DX = 0.0001 ! ! R22 R(14,17) 1.0944 -DE/DX = 0.0 ! ! R23 R(14,20) 1.4281 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0944 -DE/DX = 0.0 ! ! R25 R(15,21) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4864 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0096 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.9788 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.4023 -DE/DX = 0.0 ! ! A5 A(6,1,22) 110.9354 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.9578 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0652 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.7442 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.8416 -DE/DX = 0.0 ! ! A10 A(3,2,8) 112.7395 -DE/DX = 0.0 ! ! A11 A(3,2,15) 106.3537 -DE/DX = 0.0 ! ! A12 A(8,2,15) 109.9317 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4098 -DE/DX = 0.0 ! ! A14 A(2,3,9) 121.6977 -DE/DX = 0.0 ! ! A15 A(4,3,9) 123.8864 -DE/DX = 0.0 ! ! A16 A(3,4,5) 114.4098 -DE/DX = 0.0 ! ! A17 A(3,4,10) 123.8864 -DE/DX = 0.0 ! ! A18 A(5,4,10) 121.6977 -DE/DX = 0.0 ! ! A19 A(4,5,6) 108.0652 -DE/DX = 0.0 ! ! A20 A(4,5,11) 112.7395 -DE/DX = 0.0 ! ! A21 A(4,5,14) 106.3537 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.7442 -DE/DX = 0.0 ! ! A23 A(6,5,14) 108.8416 -DE/DX = 0.0 ! ! A24 A(11,5,14) 109.9317 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.4864 -DE/DX = 0.0 ! ! A26 A(1,6,12) 111.4023 -DE/DX = 0.0 ! ! A27 A(1,6,23) 110.9354 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.0096 -DE/DX = 0.0 ! ! A29 A(5,6,23) 108.9788 -DE/DX = 0.0 ! ! A30 A(12,6,23) 106.9578 -DE/DX = 0.0 ! ! A31 A(16,13,19) 109.3617 -DE/DX = 0.0001 ! ! A32 A(16,13,20) 109.0671 -DE/DX = 0.0 ! ! A33 A(16,13,21) 109.0671 -DE/DX = 0.0 ! ! A34 A(19,13,20) 110.4957 -DE/DX = 0.0 ! ! A35 A(19,13,21) 110.4957 -DE/DX = 0.0 ! ! A36 A(20,13,21) 108.3203 -DE/DX = 0.0 ! ! A37 A(5,14,15) 109.5241 -DE/DX = 0.0 ! ! A38 A(5,14,17) 109.4538 -DE/DX = 0.0 ! ! A39 A(5,14,20) 113.8943 -DE/DX = 0.0 ! ! A40 A(15,14,17) 111.9021 -DE/DX = 0.0 ! ! A41 A(15,14,20) 104.917 -DE/DX = 0.0 ! ! A42 A(17,14,20) 107.1158 -DE/DX = 0.0 ! ! A43 A(2,15,14) 109.5241 -DE/DX = 0.0 ! ! A44 A(2,15,18) 109.4538 -DE/DX = 0.0 ! ! A45 A(2,15,21) 113.8943 -DE/DX = 0.0 ! ! A46 A(14,15,18) 111.9021 -DE/DX = 0.0 ! ! A47 A(14,15,21) 104.917 -DE/DX = 0.0 ! ! A48 A(18,15,21) 107.1158 -DE/DX = 0.0 ! ! A49 A(13,20,14) 109.1093 -DE/DX = 0.0 ! ! A50 A(13,21,15) 109.1093 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.794 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.7331 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -60.3085 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.8887 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -59.1722 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 61.7862 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -66.7066 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 57.2325 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 178.1909 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 120.6503 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -120.3138 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -120.6503 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 119.0359 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 120.3137 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -119.0359 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -57.7679 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 121.3666 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 179.5029 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -1.3626 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 58.9588 -DE/DX = 0.0 ! ! D24 D(15,2,3,9) -121.9067 -DE/DX = 0.0 ! ! D25 D(1,2,15,14) 60.332 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -176.6441 -DE/DX = 0.0 ! ! D27 D(1,2,15,21) -56.7856 -DE/DX = 0.0 ! ! D28 D(3,2,15,14) -55.8743 -DE/DX = 0.0 ! ! D29 D(3,2,15,18) 67.1496 -DE/DX = 0.0 ! ! D30 D(3,2,15,21) -172.9919 -DE/DX = 0.0 ! ! D31 D(8,2,15,14) -178.2125 -DE/DX = 0.0 ! ! D32 D(8,2,15,18) -55.1886 -DE/DX = 0.0 ! ! D33 D(8,2,15,21) 64.67 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 179.1129 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -179.1129 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 57.7679 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -179.5029 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) -58.9588 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -121.3666 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 1.3626 -DE/DX = 0.0 ! ! D43 D(10,4,5,14) 121.9067 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.794 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -176.8887 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 66.7066 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -178.7331 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.1722 -DE/DX = 0.0 ! ! D49 D(11,5,6,23) -57.2325 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 60.3085 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -61.7862 -DE/DX = 0.0 ! ! D52 D(14,5,6,23) -178.1909 -DE/DX = 0.0 ! ! D53 D(4,5,14,15) 55.8743 -DE/DX = 0.0 ! ! D54 D(4,5,14,17) -67.1495 -DE/DX = 0.0 ! ! D55 D(4,5,14,20) 172.9919 -DE/DX = 0.0 ! ! D56 D(6,5,14,15) -60.332 -DE/DX = 0.0 ! ! D57 D(6,5,14,17) 176.6441 -DE/DX = 0.0 ! ! D58 D(6,5,14,20) 56.7856 -DE/DX = 0.0 ! ! D59 D(11,5,14,15) 178.2125 -DE/DX = 0.0 ! ! D60 D(11,5,14,17) 55.1886 -DE/DX = 0.0 ! ! D61 D(11,5,14,20) -64.67 -DE/DX = 0.0 ! ! D62 D(16,13,20,14) -137.6884 -DE/DX = 0.0 ! ! D63 D(19,13,20,14) 102.0679 -DE/DX = 0.0 ! ! D64 D(21,13,20,14) -19.0986 -DE/DX = 0.0 ! ! D65 D(16,13,21,15) 137.6884 -DE/DX = 0.0 ! ! D66 D(19,13,21,15) -102.0679 -DE/DX = 0.0 ! ! D67 D(20,13,21,15) 19.0986 -DE/DX = 0.0 ! ! D68 D(5,14,15,2) 0.0 -DE/DX = 0.0 ! ! D69 D(5,14,15,18) -121.5616 -DE/DX = 0.0 ! ! D70 D(5,14,15,21) 122.63 -DE/DX = 0.0 ! ! D71 D(17,14,15,2) 121.5616 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) 0.0 -DE/DX = 0.0 ! ! D73 D(17,14,15,21) -115.8084 -DE/DX = 0.0 ! ! D74 D(20,14,15,2) -122.63 -DE/DX = 0.0 ! ! D75 D(20,14,15,18) 115.8084 -DE/DX = 0.0 ! ! D76 D(20,14,15,21) 0.0 -DE/DX = 0.0 ! ! D77 D(5,14,20,13) -108.3202 -DE/DX = 0.0 ! ! D78 D(15,14,20,13) 11.4353 -DE/DX = 0.0 ! ! D79 D(17,14,20,13) 130.5103 -DE/DX = 0.0 ! ! D80 D(2,15,21,13) 108.3202 -DE/DX = 0.0 ! ! D81 D(14,15,21,13) -11.4353 -DE/DX = 0.0 ! ! D82 D(18,15,21,13) -130.5103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694349 0.777306 1.435915 2 6 0 -0.791931 1.295713 -0.025882 3 6 0 -2.013861 0.669759 -0.665644 4 6 0 -2.013859 -0.669764 -0.665643 5 6 0 -0.791929 -1.295715 -0.025878 6 6 0 -0.694348 -0.777304 1.435917 7 1 0 0.215273 1.176841 1.896021 8 1 0 -0.816110 2.389286 -0.048422 9 1 0 -2.819582 1.275745 -1.071727 10 1 0 -2.819580 -1.275753 -1.071724 11 1 0 -0.816105 -2.389287 -0.048417 12 1 0 0.215276 -1.176836 1.896023 13 6 0 2.296228 0.000003 0.306713 14 6 0 0.432912 -0.777314 -0.824056 15 6 0 0.432911 0.777313 -0.824058 16 1 0 3.364454 0.000003 0.057171 17 1 0 0.405820 -1.185540 -1.839075 18 1 0 0.405818 1.185536 -1.839078 19 1 0 2.176885 0.000004 1.402985 20 8 0 1.690827 -1.144932 -0.256631 21 8 0 1.690825 1.144935 -0.256633 22 1 0 -1.540520 1.168395 2.009523 23 1 0 -1.540518 -1.168393 2.009526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554065 0.000000 3 C 2.483793 1.514670 0.000000 4 C 2.872571 2.401146 1.339523 0.000000 5 C 2.538459 2.591428 2.401146 1.514670 0.000000 6 C 1.554609 2.538459 2.872571 2.483793 1.554065 7 H 1.094869 2.173086 3.433409 3.865372 3.289632 8 H 2.194667 1.094072 2.184570 3.342656 3.685149 9 H 3.324655 2.281570 1.086881 2.144552 3.437671 10 H 3.875553 3.437671 2.144552 1.086881 2.281570 11 H 3.499340 3.685149 3.342656 2.184570 1.094072 12 H 2.204038 3.289632 3.865372 3.433409 2.173086 13 C 3.289810 3.365444 4.468883 4.468883 3.365444 14 C 2.965642 2.536684 2.847071 2.454252 1.551149 15 C 2.525509 1.551149 2.454252 2.847071 2.536684 16 H 4.356492 4.354458 5.467843 5.467843 4.354458 17 H 3.973499 3.298317 3.267097 2.738214 2.175873 18 H 3.478879 2.175873 2.738214 3.267097 3.298317 19 H 2.974772 3.540394 4.721244 4.721244 3.540394 20 O 3.499825 3.489138 4.145492 3.757363 2.498011 21 O 2.947699 2.498011 3.757363 4.145492 3.489138 22 H 1.094524 2.172434 2.762102 3.280151 3.282542 23 H 2.197903 3.282543 3.280151 2.762103 2.172434 6 7 8 9 10 6 C 0.000000 7 H 2.204038 0.000000 8 H 3.499340 2.512893 0.000000 9 H 3.875553 4.245899 2.510185 0.000000 10 H 3.324655 4.902353 4.300413 2.551499 0.000000 11 H 2.194667 4.190686 4.778573 4.300413 2.510185 12 H 1.094869 2.353676 4.190686 4.902353 4.245899 13 C 3.289810 2.870753 3.939726 5.449691 5.449691 14 C 2.525509 3.356323 3.491278 3.854234 3.299771 15 C 2.965642 2.757865 2.181770 3.299771 3.854234 16 H 4.356492 3.831926 4.816319 6.414377 6.414377 17 H 3.478879 4.423583 4.180781 4.129161 3.316650 18 H 3.973499 3.739966 2.479630 3.316650 4.129161 19 H 2.974772 2.340075 4.095518 5.719825 5.719825 20 O 2.947699 3.493107 4.338062 5.183421 4.585331 21 O 3.499825 2.610017 2.806507 4.585331 5.183421 22 H 2.197903 1.759479 2.500097 3.337907 4.135691 23 H 1.094524 2.931861 4.173368 4.135691 3.337908 11 12 13 14 15 11 H 0.000000 12 H 2.512893 0.000000 13 C 3.939726 2.870752 0.000000 14 C 2.181770 2.757865 2.314046 0.000000 15 C 3.491278 3.356323 2.314046 1.554627 0.000000 16 H 4.816319 3.831926 1.096986 3.158278 3.158278 17 H 2.479630 3.739966 3.095733 1.094370 2.209929 18 H 4.180781 4.423583 3.095733 2.209929 1.094370 19 H 4.095518 2.340074 1.102749 2.933492 2.933492 20 O 2.806507 2.610017 1.412353 1.428098 2.366295 21 O 4.338061 3.493106 1.412353 2.366295 1.428098 22 H 4.173368 2.931861 4.357217 3.963508 3.475134 23 H 2.500097 1.759479 4.357217 3.475134 3.963508 16 17 18 19 20 16 H 0.000000 17 H 3.708743 0.000000 18 H 3.708743 2.371076 0.000000 19 H 1.794864 3.879837 3.879837 0.000000 20 O 2.051920 2.038878 3.096203 2.073994 0.000000 21 O 2.051920 3.096203 2.038878 2.073994 2.289867 22 H 5.406995 4.913345 4.312801 3.943619 4.574772 23 H 5.406995 4.312801 4.913345 3.943619 3.946848 21 22 23 21 O 0.000000 22 H 3.946848 0.000000 23 H 4.574772 2.336788 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701527 -0.777305 1.433522 2 6 0 0.797447 -1.295714 -0.028384 3 6 0 2.018649 -0.669761 -0.669536 4 6 0 2.018649 0.669761 -0.669536 5 6 0 0.797447 1.295714 -0.028384 6 6 0 0.701527 0.777305 1.433522 7 1 0 -0.207573 -1.176838 1.894662 8 1 0 0.821598 -2.389287 -0.050951 9 1 0 2.823908 -1.275749 -1.076534 10 1 0 2.823908 1.275750 -1.076534 11 1 0 0.821598 2.389287 -0.050951 12 1 0 -0.207573 1.176838 1.894662 13 6 0 -2.290332 0.000000 0.307719 14 6 0 -0.428301 0.777314 -0.825168 15 6 0 -0.428301 -0.777314 -0.825169 16 1 0 -3.358840 0.000000 0.059391 17 1 0 -0.402362 1.185538 -1.840218 18 1 0 -0.402362 -1.185538 -1.840218 19 1 0 -2.169742 0.000000 1.403854 20 8 0 -1.685570 1.144933 -0.256314 21 8 0 -1.685570 -1.144933 -0.256314 22 1 0 1.548349 -1.168394 2.006168 23 1 0 1.548349 1.168394 2.006168 --------------------------------------------------------------------- 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 5.086297 0.345633 -0.025714 -0.033367 -0.039856 0.357693 2 C 0.345633 5.070546 0.345818 -0.051475 0.009582 -0.039856 3 C -0.025714 0.345818 4.978395 0.654522 -0.051475 -0.033367 4 C -0.033367 -0.051475 0.654522 4.978395 0.345818 -0.025714 5 C -0.039856 0.009582 -0.051475 0.345818 5.070546 0.345633 6 C 0.357693 -0.039856 -0.033367 -0.025714 0.345633 5.086297 7 H 0.362107 -0.033509 0.005132 0.000880 0.001503 -0.032808 8 H -0.040577 0.370090 -0.035311 0.006776 -0.000011 0.005162 9 H 0.003483 -0.041981 0.366283 -0.047069 0.005506 -0.000176 10 H -0.000176 0.005506 -0.047069 0.366283 -0.041981 0.003483 11 H 0.005162 -0.000011 0.006776 -0.035311 0.370090 -0.040577 12 H -0.032808 0.001503 0.000880 0.005132 -0.033509 0.362107 13 C 0.000602 0.001077 -0.000127 -0.000127 0.001077 0.000602 14 C -0.024581 -0.048200 -0.017402 -0.033693 0.347118 -0.025786 15 C -0.025786 0.347118 -0.033693 -0.017402 -0.048200 -0.024581 16 H 0.000148 -0.000426 0.000015 0.000015 -0.000426 0.000148 17 H 0.000110 0.003266 0.001584 0.002431 -0.063394 0.006121 18 H 0.006121 -0.063394 0.002431 0.001584 0.003266 0.000110 19 H -0.001133 0.002674 -0.000110 -0.000110 0.002674 -0.001133 20 O 0.000883 -0.001098 0.000846 0.002474 -0.045177 -0.001634 21 O -0.001634 -0.045177 0.002474 0.000846 -0.001098 0.000883 22 H 0.368588 -0.030500 -0.004798 0.002125 0.001613 -0.030335 23 H -0.030335 0.001613 0.002125 -0.004798 -0.030500 0.368588 7 8 9 10 11 12 1 C 0.362107 -0.040577 0.003483 -0.000176 0.005162 -0.032808 2 C -0.033509 0.370090 -0.041981 0.005506 -0.000011 0.001503 3 C 0.005132 -0.035311 0.366283 -0.047069 0.006776 0.000880 4 C 0.000880 0.006776 -0.047069 0.366283 -0.035311 0.005132 5 C 0.001503 -0.000011 0.005506 -0.041981 0.370090 -0.033509 6 C -0.032808 0.005162 -0.000176 0.003483 -0.040577 0.362107 7 H 0.587260 -0.001200 -0.000181 0.000019 -0.000134 -0.009996 8 H -0.001200 0.610101 -0.005881 -0.000131 0.000000 -0.000134 9 H -0.000181 -0.005881 0.592960 -0.006582 -0.000131 0.000019 10 H 0.000019 -0.000131 -0.006582 0.592960 -0.005881 -0.000181 11 H -0.000134 0.000000 -0.000131 -0.005881 0.610101 -0.001200 12 H -0.009996 -0.000134 0.000019 -0.000181 -0.001200 0.587261 13 C -0.000480 -0.000360 0.000001 0.000001 -0.000360 -0.000480 14 C 0.002526 0.005516 0.000008 0.002220 -0.036973 -0.009895 15 C -0.009895 -0.036973 0.002220 0.000008 0.005516 0.002526 16 H 0.000119 -0.000002 0.000000 0.000000 -0.000002 0.000119 17 H -0.000040 -0.000168 0.000010 0.000333 -0.004994 0.000255 18 H 0.000255 -0.004994 0.000333 0.000010 -0.000168 -0.000040 19 H 0.000190 0.000073 0.000000 0.000000 0.000073 0.000190 20 O -0.000390 -0.000074 0.000003 -0.000051 0.000839 0.009463 21 O 0.009463 0.000839 -0.000051 0.000003 -0.000074 -0.000390 22 H -0.035696 -0.002393 0.000493 -0.000003 -0.000145 0.004162 23 H 0.004162 -0.000145 -0.000003 0.000493 -0.002393 -0.035696 13 14 15 16 17 18 1 C 0.000602 -0.024581 -0.025786 0.000148 0.000110 0.006121 2 C 0.001077 -0.048200 0.347118 -0.000426 0.003266 -0.063394 3 C -0.000127 -0.017402 -0.033693 0.000015 0.001584 0.002431 4 C -0.000127 -0.033693 -0.017402 0.000015 0.002431 0.001584 5 C 0.001077 0.347118 -0.048200 -0.000426 -0.063394 0.003266 6 C 0.000602 -0.025786 -0.024581 0.000148 0.006121 0.000110 7 H -0.000480 0.002526 -0.009895 0.000119 -0.000040 0.000255 8 H -0.000360 0.005516 -0.036973 -0.000002 -0.000168 -0.004994 9 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 10 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 11 H -0.000360 -0.036973 0.005516 -0.000002 -0.004994 -0.000168 12 H -0.000480 -0.009895 0.002526 0.000119 0.000255 -0.000040 13 C 4.641953 -0.057770 -0.057770 0.373221 0.005694 0.005694 14 C -0.057770 4.895960 0.330847 0.002829 0.375348 -0.036499 15 C -0.057770 0.330847 4.895960 0.002829 -0.036499 0.375348 16 H 0.373221 0.002829 0.002829 0.617900 0.000248 0.000248 17 H 0.005694 0.375348 -0.036499 0.000248 0.615013 -0.006016 18 H 0.005694 -0.036499 0.375348 0.000248 -0.006016 0.615013 19 H 0.352791 0.002013 0.002013 -0.073484 -0.000608 -0.000608 20 O 0.264207 0.227047 -0.032037 -0.033602 -0.042461 0.002697 21 O 0.264207 -0.032037 0.227047 -0.033602 0.002697 -0.042461 22 H 0.000015 0.000201 0.004510 -0.000002 0.000008 -0.000159 23 H 0.000015 0.004510 0.000201 -0.000002 -0.000159 0.000008 19 20 21 22 23 1 C -0.001133 0.000883 -0.001634 0.368588 -0.030335 2 C 0.002674 -0.001098 -0.045177 -0.030500 0.001613 3 C -0.000110 0.000846 0.002474 -0.004798 0.002125 4 C -0.000110 0.002474 0.000846 0.002125 -0.004798 5 C 0.002674 -0.045177 -0.001098 0.001613 -0.030500 6 C -0.001133 -0.001634 0.000883 -0.030335 0.368588 7 H 0.000190 -0.000390 0.009463 -0.035696 0.004162 8 H 0.000073 -0.000074 0.000839 -0.002393 -0.000145 9 H 0.000000 0.000003 -0.000051 0.000493 -0.000003 10 H 0.000000 -0.000051 0.000003 -0.000003 0.000493 11 H 0.000073 0.000839 -0.000074 -0.000145 -0.002393 12 H 0.000190 0.009463 -0.000390 0.004162 -0.035696 13 C 0.352791 0.264207 0.264207 0.000015 0.000015 14 C 0.002013 0.227047 -0.032037 0.000201 0.004510 15 C 0.002013 -0.032037 0.227047 0.004510 0.000201 16 H -0.073484 -0.033602 -0.033602 -0.000002 -0.000002 17 H -0.000608 -0.042461 0.002697 0.000008 -0.000159 18 H -0.000608 0.002697 -0.042461 -0.000159 0.000008 19 H 0.701773 -0.053403 -0.053403 0.000022 0.000022 20 O -0.053403 8.257476 -0.048506 -0.000019 0.000158 21 O -0.053403 -0.048506 8.257476 0.000158 -0.000019 22 H 0.000022 -0.000019 0.000158 0.591211 -0.010652 23 H 0.000022 0.000158 -0.000019 -0.010652 0.591211 Mulliken charges: 1 1 C -0.280858 2 C -0.148797 3 C -0.118214 4 C -0.118214 5 C -0.148797 6 C -0.280858 7 H 0.150712 8 H 0.129801 9 H 0.130734 10 H 0.130734 11 H 0.129801 12 H 0.150712 13 C 0.206319 14 C 0.126690 15 C 0.126690 16 H 0.143707 17 H 0.141224 18 H 0.141224 19 H 0.119483 20 O -0.507641 21 O -0.507641 22 H 0.141595 23 H 0.141595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011449 2 C -0.018997 3 C 0.012520 4 C 0.012520 5 C -0.018997 6 C 0.011449 13 C 0.469509 14 C 0.267914 15 C 0.267914 20 O -0.507641 21 O -0.507641 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0233 YYY= 0.0000 ZZZ= -2.8509 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5943 XZZ= -5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7027 YYYY= -446.1384 ZZZZ= -383.2103 XXXY= 0.0000 XXXZ= -18.3451 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7470 ZZZY= 0.0000 XXYY= -234.1636 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0965 ZZXY= 0.0000 N-N= 6.768650582233D+02 E-N=-2.518922340857D+03 KE= 4.960157387943D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C9H12O2|DP2615|18- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.6943491607,0.7773057394,1.435 9152216|C,-0.7919314839,1.295713007,-0.0258815571|C,-2.0138606763,0.66 97586344,-0.6656442894|C,-2.0138593681,-0.669764109,-0.665642691|C,-0. 7919289578,-1.2957145705,-0.0258784867|C,-0.6943475982,-0.7773036738,1 .4359170566|H,0.2152734164,1.176840509,1.8960207107|H,-0.8161095207,2. 389285824,-0.0484222419|H,-2.819582381,1.275745489,-1.0717270275|H,-2. 8195798975,-1.2757534971,-1.071723983|H,-0.8161048164,-2.3892874856,-0 .048416622|H,0.2152758193,-1.1768355464,1.8960234135|C,2.2962282732,0. 0000025934,0.3067128854|C,0.4329123759,-0.7773142591,-0.8240564151|C,0 .4329108688,0.7773132305,-0.8240582235|H,3.3644541506,0.0000033675,0.0 571706262|H,0.4058197485,-1.1855396698,-1.8390751913|H,0.4058175285,1. 1855362095,-1.8390779587|H,2.1768848891,0.0000037225,1.4029845085|O,1. 6908272161,-1.1449319299,-0.2566306417|O,1.6908249479,1.1449346807,-0. 2566331988|H,-1.5405203924,1.1683950755,2.0095231268|H,-1.5405179814,- 1.1683933558,2.0095259786||Version=EM64W-G09RevD.01|State=1-A|HF=-500. 58488|RMSD=8.158e-009|RMSF=5.788e-005|Dipole=-0.5490075,-0.0000005,0.0 426747|Quadrupole=0.3170494,-1.337928,1.0208786,0.0000037,1.6733031,0. 0000042|PG=C01 [X(C9H12O2)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 7 minutes 51.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 14:13:16 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo product opt b3ylp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6943491607,0.7773057394,1.4359152216 C,0,-0.7919314839,1.295713007,-0.0258815571 C,0,-2.0138606763,0.6697586344,-0.6656442894 C,0,-2.0138593681,-0.669764109,-0.665642691 C,0,-0.7919289578,-1.2957145705,-0.0258784867 C,0,-0.6943475982,-0.7773036738,1.4359170566 H,0,0.2152734164,1.176840509,1.8960207107 H,0,-0.8161095207,2.389285824,-0.0484222419 H,0,-2.819582381,1.275745489,-1.0717270275 H,0,-2.8195798975,-1.2757534971,-1.071723983 H,0,-0.8161048164,-2.3892874856,-0.048416622 H,0,0.2152758193,-1.1768355464,1.8960234135 C,0,2.2962282732,0.0000025934,0.3067128854 C,0,0.4329123759,-0.7773142591,-0.8240564151 C,0,0.4329108688,0.7773132305,-0.8240582235 H,0,3.3644541506,0.0000033675,0.0571706262 H,0,0.4058197485,-1.1855396698,-1.8390751913 H,0,0.4058175285,1.1855362095,-1.8390779587 H,0,2.1768848891,0.0000037225,1.4029845085 O,0,1.6908272161,-1.1449319299,-0.2566306417 O,0,1.6908249479,1.1449346807,-0.2566331988 H,0,-1.5405203924,1.1683950755,2.0095231268 H,0,-1.5405179814,-1.1683933558,2.0095259786 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5511 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3395 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5147 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.5511 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.097 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.1027 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4864 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.0096 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 108.9788 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 111.4023 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 110.9354 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 106.9578 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.0652 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.7442 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.8416 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 112.7395 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 106.3537 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 109.9317 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.4098 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 121.6977 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 123.8864 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 123.8864 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 121.6977 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 108.0652 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 112.7395 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 106.3537 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.7442 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 108.8416 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 109.9317 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 111.4023 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 110.9354 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.0096 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 108.9788 calculate D2E/DX2 analytically ! ! A30 A(12,6,23) 106.9578 calculate D2E/DX2 analytically ! ! A31 A(16,13,19) 109.3617 calculate D2E/DX2 analytically ! ! A32 A(16,13,20) 109.0671 calculate D2E/DX2 analytically ! ! A33 A(16,13,21) 109.0671 calculate D2E/DX2 analytically ! ! A34 A(19,13,20) 110.4957 calculate D2E/DX2 analytically ! ! A35 A(19,13,21) 110.4957 calculate D2E/DX2 analytically ! ! A36 A(20,13,21) 108.3203 calculate D2E/DX2 analytically ! ! A37 A(5,14,15) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(5,14,17) 109.4538 calculate D2E/DX2 analytically ! ! A39 A(5,14,20) 113.8943 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 111.9021 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 104.917 calculate D2E/DX2 analytically ! ! A42 A(17,14,20) 107.1158 calculate D2E/DX2 analytically ! ! A43 A(2,15,14) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(2,15,18) 109.4538 calculate D2E/DX2 analytically ! ! A45 A(2,15,21) 113.8943 calculate D2E/DX2 analytically ! ! A46 A(14,15,18) 111.9021 calculate D2E/DX2 analytically ! ! A47 A(14,15,21) 104.917 calculate D2E/DX2 analytically ! ! A48 A(18,15,21) 107.1158 calculate D2E/DX2 analytically ! ! A49 A(13,20,14) 109.1093 calculate D2E/DX2 analytically ! ! A50 A(13,21,15) 109.1093 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 54.794 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.7331 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -60.3085 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.8887 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -59.1722 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 61.7862 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -66.7066 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) 57.2325 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,15) 178.1909 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 120.6503 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -120.3138 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -120.6503 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 119.0359 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 120.3137 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,12) -119.0359 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -57.7679 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 121.3666 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 179.5029 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -1.3626 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,4) 58.9588 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,9) -121.9067 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,14) 60.332 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,18) -176.6441 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,21) -56.7856 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,14) -55.8743 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,18) 67.1496 calculate D2E/DX2 analytically ! ! D30 D(3,2,15,21) -172.9919 calculate D2E/DX2 analytically ! ! D31 D(8,2,15,14) -178.2125 calculate D2E/DX2 analytically ! ! D32 D(8,2,15,18) -55.1886 calculate D2E/DX2 analytically ! ! D33 D(8,2,15,21) 64.67 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 179.1129 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -179.1129 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 57.7679 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -179.5029 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,14) -58.9588 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -121.3666 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 1.3626 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,14) 121.9067 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.794 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -176.8887 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,23) 66.7066 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -178.7331 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.1722 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,23) -57.2325 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 60.3085 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -61.7862 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,23) -178.1909 calculate D2E/DX2 analytically ! ! D53 D(4,5,14,15) 55.8743 calculate D2E/DX2 analytically ! ! D54 D(4,5,14,17) -67.1495 calculate D2E/DX2 analytically ! ! D55 D(4,5,14,20) 172.9919 calculate D2E/DX2 analytically ! ! D56 D(6,5,14,15) -60.332 calculate D2E/DX2 analytically ! ! D57 D(6,5,14,17) 176.6441 calculate D2E/DX2 analytically ! ! D58 D(6,5,14,20) 56.7856 calculate D2E/DX2 analytically ! ! D59 D(11,5,14,15) 178.2125 calculate D2E/DX2 analytically ! ! D60 D(11,5,14,17) 55.1886 calculate D2E/DX2 analytically ! ! D61 D(11,5,14,20) -64.67 calculate D2E/DX2 analytically ! ! D62 D(16,13,20,14) -137.6884 calculate D2E/DX2 analytically ! ! D63 D(19,13,20,14) 102.0679 calculate D2E/DX2 analytically ! ! D64 D(21,13,20,14) -19.0986 calculate D2E/DX2 analytically ! ! D65 D(16,13,21,15) 137.6884 calculate D2E/DX2 analytically ! ! D66 D(19,13,21,15) -102.0679 calculate D2E/DX2 analytically ! ! D67 D(20,13,21,15) 19.0986 calculate D2E/DX2 analytically ! ! D68 D(5,14,15,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(5,14,15,18) -121.5616 calculate D2E/DX2 analytically ! ! D70 D(5,14,15,21) 122.63 calculate D2E/DX2 analytically ! ! D71 D(17,14,15,2) 121.5616 calculate D2E/DX2 analytically ! ! D72 D(17,14,15,18) 0.0 calculate D2E/DX2 analytically ! ! D73 D(17,14,15,21) -115.8084 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,2) -122.63 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,18) 115.8084 calculate D2E/DX2 analytically ! ! D76 D(20,14,15,21) 0.0 calculate D2E/DX2 analytically ! ! D77 D(5,14,20,13) -108.3202 calculate D2E/DX2 analytically ! ! D78 D(15,14,20,13) 11.4353 calculate D2E/DX2 analytically ! ! D79 D(17,14,20,13) 130.5103 calculate D2E/DX2 analytically ! ! D80 D(2,15,21,13) 108.3202 calculate D2E/DX2 analytically ! ! D81 D(14,15,21,13) -11.4353 calculate D2E/DX2 analytically ! ! D82 D(18,15,21,13) -130.5103 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694349 0.777306 1.435915 2 6 0 -0.791931 1.295713 -0.025882 3 6 0 -2.013861 0.669759 -0.665644 4 6 0 -2.013859 -0.669764 -0.665643 5 6 0 -0.791929 -1.295715 -0.025878 6 6 0 -0.694348 -0.777304 1.435917 7 1 0 0.215273 1.176841 1.896021 8 1 0 -0.816110 2.389286 -0.048422 9 1 0 -2.819582 1.275745 -1.071727 10 1 0 -2.819580 -1.275753 -1.071724 11 1 0 -0.816105 -2.389287 -0.048417 12 1 0 0.215276 -1.176836 1.896023 13 6 0 2.296228 0.000003 0.306713 14 6 0 0.432912 -0.777314 -0.824056 15 6 0 0.432911 0.777313 -0.824058 16 1 0 3.364454 0.000003 0.057171 17 1 0 0.405820 -1.185540 -1.839075 18 1 0 0.405818 1.185536 -1.839078 19 1 0 2.176885 0.000004 1.402985 20 8 0 1.690827 -1.144932 -0.256631 21 8 0 1.690825 1.144935 -0.256633 22 1 0 -1.540520 1.168395 2.009523 23 1 0 -1.540518 -1.168393 2.009526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554065 0.000000 3 C 2.483793 1.514670 0.000000 4 C 2.872571 2.401146 1.339523 0.000000 5 C 2.538459 2.591428 2.401146 1.514670 0.000000 6 C 1.554609 2.538459 2.872571 2.483793 1.554065 7 H 1.094869 2.173086 3.433409 3.865372 3.289632 8 H 2.194667 1.094072 2.184570 3.342656 3.685149 9 H 3.324655 2.281570 1.086881 2.144552 3.437671 10 H 3.875553 3.437671 2.144552 1.086881 2.281570 11 H 3.499340 3.685149 3.342656 2.184570 1.094072 12 H 2.204038 3.289632 3.865372 3.433409 2.173086 13 C 3.289810 3.365444 4.468883 4.468883 3.365444 14 C 2.965642 2.536684 2.847071 2.454252 1.551149 15 C 2.525509 1.551149 2.454252 2.847071 2.536684 16 H 4.356492 4.354458 5.467843 5.467843 4.354458 17 H 3.973499 3.298317 3.267097 2.738214 2.175873 18 H 3.478879 2.175873 2.738214 3.267097 3.298317 19 H 2.974772 3.540394 4.721244 4.721244 3.540394 20 O 3.499825 3.489138 4.145492 3.757363 2.498011 21 O 2.947699 2.498011 3.757363 4.145492 3.489138 22 H 1.094524 2.172434 2.762102 3.280151 3.282542 23 H 2.197903 3.282543 3.280151 2.762103 2.172434 6 7 8 9 10 6 C 0.000000 7 H 2.204038 0.000000 8 H 3.499340 2.512893 0.000000 9 H 3.875553 4.245899 2.510185 0.000000 10 H 3.324655 4.902353 4.300413 2.551499 0.000000 11 H 2.194667 4.190686 4.778573 4.300413 2.510185 12 H 1.094869 2.353676 4.190686 4.902353 4.245899 13 C 3.289810 2.870753 3.939726 5.449691 5.449691 14 C 2.525509 3.356323 3.491278 3.854234 3.299771 15 C 2.965642 2.757865 2.181770 3.299771 3.854234 16 H 4.356492 3.831926 4.816319 6.414377 6.414377 17 H 3.478879 4.423583 4.180781 4.129161 3.316650 18 H 3.973499 3.739966 2.479630 3.316650 4.129161 19 H 2.974772 2.340075 4.095518 5.719825 5.719825 20 O 2.947699 3.493107 4.338062 5.183421 4.585331 21 O 3.499825 2.610017 2.806507 4.585331 5.183421 22 H 2.197903 1.759479 2.500097 3.337907 4.135691 23 H 1.094524 2.931861 4.173368 4.135691 3.337908 11 12 13 14 15 11 H 0.000000 12 H 2.512893 0.000000 13 C 3.939726 2.870752 0.000000 14 C 2.181770 2.757865 2.314046 0.000000 15 C 3.491278 3.356323 2.314046 1.554627 0.000000 16 H 4.816319 3.831926 1.096986 3.158278 3.158278 17 H 2.479630 3.739966 3.095733 1.094370 2.209929 18 H 4.180781 4.423583 3.095733 2.209929 1.094370 19 H 4.095518 2.340074 1.102749 2.933492 2.933492 20 O 2.806507 2.610017 1.412353 1.428098 2.366295 21 O 4.338061 3.493106 1.412353 2.366295 1.428098 22 H 4.173368 2.931861 4.357217 3.963508 3.475134 23 H 2.500097 1.759479 4.357217 3.475134 3.963508 16 17 18 19 20 16 H 0.000000 17 H 3.708743 0.000000 18 H 3.708743 2.371076 0.000000 19 H 1.794864 3.879837 3.879837 0.000000 20 O 2.051920 2.038878 3.096203 2.073994 0.000000 21 O 2.051920 3.096203 2.038878 2.073994 2.289867 22 H 5.406995 4.913345 4.312801 3.943619 4.574772 23 H 5.406995 4.312801 4.913345 3.943619 3.946848 21 22 23 21 O 0.000000 22 H 3.946848 0.000000 23 H 4.574772 2.336788 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701527 -0.777305 1.433522 2 6 0 0.797447 -1.295714 -0.028384 3 6 0 2.018649 -0.669761 -0.669536 4 6 0 2.018649 0.669761 -0.669536 5 6 0 0.797447 1.295714 -0.028384 6 6 0 0.701527 0.777305 1.433522 7 1 0 -0.207573 -1.176838 1.894662 8 1 0 0.821598 -2.389287 -0.050951 9 1 0 2.823908 -1.275749 -1.076534 10 1 0 2.823908 1.275750 -1.076534 11 1 0 0.821598 2.389287 -0.050951 12 1 0 -0.207573 1.176838 1.894662 13 6 0 -2.290332 0.000000 0.307719 14 6 0 -0.428301 0.777314 -0.825168 15 6 0 -0.428301 -0.777314 -0.825169 16 1 0 -3.358840 0.000000 0.059391 17 1 0 -0.402362 1.185538 -1.840218 18 1 0 -0.402362 -1.185538 -1.840218 19 1 0 -2.169742 0.000000 1.403854 20 8 0 -1.685570 1.144933 -0.256314 21 8 0 -1.685570 -1.144933 -0.256314 22 1 0 1.548349 -1.168394 2.006168 23 1 0 1.548349 1.168394 2.006168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115161 1.1809852 1.0821699 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8650582233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo product opt b3ylp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879973 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 canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-13 5.82D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 396 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -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 5.086298 0.345633 -0.025714 -0.033367 -0.039856 0.357693 2 C 0.345633 5.070547 0.345818 -0.051475 0.009582 -0.039856 3 C -0.025714 0.345818 4.978395 0.654522 -0.051475 -0.033367 4 C -0.033367 -0.051475 0.654522 4.978395 0.345818 -0.025714 5 C -0.039856 0.009582 -0.051475 0.345818 5.070547 0.345633 6 C 0.357693 -0.039856 -0.033367 -0.025714 0.345633 5.086298 7 H 0.362107 -0.033509 0.005132 0.000880 0.001503 -0.032808 8 H -0.040577 0.370090 -0.035311 0.006776 -0.000011 0.005162 9 H 0.003483 -0.041981 0.366283 -0.047069 0.005506 -0.000176 10 H -0.000176 0.005506 -0.047069 0.366283 -0.041981 0.003483 11 H 0.005162 -0.000011 0.006776 -0.035311 0.370090 -0.040577 12 H -0.032808 0.001503 0.000880 0.005132 -0.033509 0.362107 13 C 0.000602 0.001077 -0.000127 -0.000127 0.001077 0.000602 14 C -0.024581 -0.048200 -0.017402 -0.033693 0.347118 -0.025786 15 C -0.025786 0.347118 -0.033693 -0.017402 -0.048200 -0.024581 16 H 0.000148 -0.000426 0.000015 0.000015 -0.000426 0.000148 17 H 0.000110 0.003266 0.001584 0.002431 -0.063394 0.006121 18 H 0.006121 -0.063394 0.002431 0.001584 0.003266 0.000110 19 H -0.001133 0.002674 -0.000110 -0.000110 0.002674 -0.001133 20 O 0.000883 -0.001098 0.000846 0.002474 -0.045177 -0.001634 21 O -0.001634 -0.045177 0.002474 0.000846 -0.001098 0.000883 22 H 0.368588 -0.030500 -0.004798 0.002125 0.001613 -0.030335 23 H -0.030335 0.001613 0.002125 -0.004798 -0.030500 0.368588 7 8 9 10 11 12 1 C 0.362107 -0.040577 0.003483 -0.000176 0.005162 -0.032808 2 C -0.033509 0.370090 -0.041981 0.005506 -0.000011 0.001503 3 C 0.005132 -0.035311 0.366283 -0.047069 0.006776 0.000880 4 C 0.000880 0.006776 -0.047069 0.366283 -0.035311 0.005132 5 C 0.001503 -0.000011 0.005506 -0.041981 0.370090 -0.033509 6 C -0.032808 0.005162 -0.000176 0.003483 -0.040577 0.362107 7 H 0.587260 -0.001200 -0.000181 0.000019 -0.000134 -0.009996 8 H -0.001200 0.610101 -0.005881 -0.000131 0.000000 -0.000134 9 H -0.000181 -0.005881 0.592960 -0.006582 -0.000131 0.000019 10 H 0.000019 -0.000131 -0.006582 0.592960 -0.005881 -0.000181 11 H -0.000134 0.000000 -0.000131 -0.005881 0.610101 -0.001200 12 H -0.009996 -0.000134 0.000019 -0.000181 -0.001200 0.587260 13 C -0.000480 -0.000360 0.000001 0.000001 -0.000360 -0.000480 14 C 0.002526 0.005516 0.000008 0.002220 -0.036973 -0.009895 15 C -0.009895 -0.036973 0.002220 0.000008 0.005516 0.002526 16 H 0.000119 -0.000002 0.000000 0.000000 -0.000002 0.000119 17 H -0.000040 -0.000168 0.000010 0.000333 -0.004994 0.000255 18 H 0.000255 -0.004994 0.000333 0.000010 -0.000168 -0.000040 19 H 0.000190 0.000073 0.000000 0.000000 0.000073 0.000190 20 O -0.000390 -0.000074 0.000003 -0.000051 0.000839 0.009463 21 O 0.009463 0.000839 -0.000051 0.000003 -0.000074 -0.000390 22 H -0.035696 -0.002393 0.000493 -0.000003 -0.000145 0.004162 23 H 0.004162 -0.000145 -0.000003 0.000493 -0.002393 -0.035696 13 14 15 16 17 18 1 C 0.000602 -0.024581 -0.025786 0.000148 0.000110 0.006121 2 C 0.001077 -0.048200 0.347118 -0.000426 0.003266 -0.063394 3 C -0.000127 -0.017402 -0.033693 0.000015 0.001584 0.002431 4 C -0.000127 -0.033693 -0.017402 0.000015 0.002431 0.001584 5 C 0.001077 0.347118 -0.048200 -0.000426 -0.063394 0.003266 6 C 0.000602 -0.025786 -0.024581 0.000148 0.006121 0.000110 7 H -0.000480 0.002526 -0.009895 0.000119 -0.000040 0.000255 8 H -0.000360 0.005516 -0.036973 -0.000002 -0.000168 -0.004994 9 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 10 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 11 H -0.000360 -0.036973 0.005516 -0.000002 -0.004994 -0.000168 12 H -0.000480 -0.009895 0.002526 0.000119 0.000255 -0.000040 13 C 4.641952 -0.057770 -0.057770 0.373221 0.005694 0.005694 14 C -0.057770 4.895960 0.330848 0.002829 0.375348 -0.036499 15 C -0.057770 0.330848 4.895960 0.002829 -0.036499 0.375348 16 H 0.373221 0.002829 0.002829 0.617900 0.000248 0.000248 17 H 0.005694 0.375348 -0.036499 0.000248 0.615013 -0.006016 18 H 0.005694 -0.036499 0.375348 0.000248 -0.006016 0.615013 19 H 0.352791 0.002013 0.002013 -0.073484 -0.000608 -0.000608 20 O 0.264207 0.227047 -0.032037 -0.033602 -0.042461 0.002697 21 O 0.264207 -0.032037 0.227047 -0.033602 0.002697 -0.042461 22 H 0.000015 0.000201 0.004510 -0.000002 0.000008 -0.000159 23 H 0.000015 0.004510 0.000201 -0.000002 -0.000159 0.000008 19 20 21 22 23 1 C -0.001133 0.000883 -0.001634 0.368588 -0.030335 2 C 0.002674 -0.001098 -0.045177 -0.030500 0.001613 3 C -0.000110 0.000846 0.002474 -0.004798 0.002125 4 C -0.000110 0.002474 0.000846 0.002125 -0.004798 5 C 0.002674 -0.045177 -0.001098 0.001613 -0.030500 6 C -0.001133 -0.001634 0.000883 -0.030335 0.368588 7 H 0.000190 -0.000390 0.009463 -0.035696 0.004162 8 H 0.000073 -0.000074 0.000839 -0.002393 -0.000145 9 H 0.000000 0.000003 -0.000051 0.000493 -0.000003 10 H 0.000000 -0.000051 0.000003 -0.000003 0.000493 11 H 0.000073 0.000839 -0.000074 -0.000145 -0.002393 12 H 0.000190 0.009463 -0.000390 0.004162 -0.035696 13 C 0.352791 0.264207 0.264207 0.000015 0.000015 14 C 0.002013 0.227047 -0.032037 0.000201 0.004510 15 C 0.002013 -0.032037 0.227047 0.004510 0.000201 16 H -0.073484 -0.033602 -0.033602 -0.000002 -0.000002 17 H -0.000608 -0.042461 0.002697 0.000008 -0.000159 18 H -0.000608 0.002697 -0.042461 -0.000159 0.000008 19 H 0.701773 -0.053403 -0.053403 0.000022 0.000022 20 O -0.053403 8.257476 -0.048506 -0.000019 0.000158 21 O -0.053403 -0.048506 8.257476 0.000158 -0.000019 22 H 0.000022 -0.000019 0.000158 0.591211 -0.010652 23 H 0.000022 0.000158 -0.000019 -0.010652 0.591211 Mulliken charges: 1 1 C -0.280859 2 C -0.148798 3 C -0.118214 4 C -0.118214 5 C -0.148798 6 C -0.280859 7 H 0.150712 8 H 0.129801 9 H 0.130734 10 H 0.130734 11 H 0.129801 12 H 0.150712 13 C 0.206319 14 C 0.126691 15 C 0.126691 16 H 0.143707 17 H 0.141224 18 H 0.141224 19 H 0.119483 20 O -0.507641 21 O -0.507641 22 H 0.141595 23 H 0.141595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011448 2 C -0.018997 3 C 0.012520 4 C 0.012520 5 C -0.018997 6 C 0.011448 13 C 0.469510 14 C 0.267915 15 C 0.267915 20 O -0.507641 21 O -0.507641 APT charges: 1 1 C 0.072401 2 C 0.045597 3 C -0.029106 4 C -0.029106 5 C 0.045597 6 C 0.072401 7 H -0.023014 8 H -0.046242 9 H 0.006839 10 H 0.006839 11 H -0.046242 12 H -0.023014 13 C 0.841424 14 C 0.439910 15 C 0.439910 16 H -0.075995 17 H -0.066554 18 H -0.066554 19 H -0.105722 20 O -0.690652 21 O -0.690652 22 H -0.039032 23 H -0.039032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010355 2 C -0.000644 3 C -0.022268 4 C -0.022268 5 C -0.000644 6 C 0.010355 13 C 0.659706 14 C 0.373355 15 C 0.373355 20 O -0.690652 21 O -0.690652 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0233 YYY= 0.0000 ZZZ= -2.8509 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5943 XZZ= -5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7028 YYYY= -446.1384 ZZZZ= -383.2102 XXXY= 0.0000 XXXZ= -18.3451 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7471 ZZZY= 0.0000 XXYY= -234.1636 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0965 ZZXY= 0.0000 N-N= 6.768650582233D+02 E-N=-2.518922340593D+03 KE= 4.960157384019D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.747 0.000 114.202 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0957 -1.7195 -0.0006 0.0005 0.0005 6.7492 Low frequencies --- 109.2846 159.5230 236.6403 Diagonal vibrational polarizability: 12.0994843 3.4683651 9.7992318 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 159.5210 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 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 2 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 4 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 6 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 7 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 8 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 9 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 10 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 11 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 13 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 14 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 15 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 16 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 17 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 18 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 19 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 22 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 23 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 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 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 2 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 3 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 4 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 5 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 6 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 7 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 8 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 9 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 10 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 11 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 12 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 13 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 14 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 15 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 16 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 17 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 18 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 19 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 20 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 22 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 23 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 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 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 2 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 3 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 4 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 5 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 6 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 7 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 8 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 9 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 10 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 11 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 12 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 13 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 14 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 15 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 16 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 17 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 18 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 19 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 20 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 22 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 23 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 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 -0.01 -0.11 0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 2 6 -0.02 0.03 0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 3 6 -0.16 0.06 -0.14 0.14 0.01 -0.07 0.04 0.00 0.12 4 6 0.16 0.06 0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 5 6 0.02 0.03 -0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 6 6 0.01 -0.11 -0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 7 1 -0.07 -0.04 0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 8 1 -0.02 0.03 -0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 9 1 -0.31 -0.02 -0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 10 1 0.31 -0.02 0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 11 1 0.02 0.03 0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 12 1 0.07 -0.04 -0.08 0.04 0.09 0.21 0.05 0.01 0.04 13 6 0.00 -0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 14 6 -0.05 0.05 -0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 15 6 0.05 0.05 0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 16 1 0.00 -0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 17 1 -0.20 -0.07 -0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 18 1 0.20 -0.07 0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 19 1 0.00 -0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 20 8 -0.04 0.02 0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 21 8 0.04 0.02 -0.02 0.02 0.00 0.03 -0.01 0.01 0.01 22 1 -0.07 -0.09 0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 23 1 0.07 -0.09 -0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 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 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 2 6 0.04 -0.04 0.01 0.08 0.11 0.01 -0.08 0.20 0.02 3 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 4 6 0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 5 6 0.04 0.04 0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 6 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 7 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 8 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 9 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 10 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 11 1 0.16 0.04 0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 12 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 13 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 14 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 15 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 16 1 0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 17 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 18 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 0.25 0.13 19 1 0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 -0.05 20 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 22 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 23 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 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 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 2 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 3 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 4 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 5 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 6 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 7 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 8 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 9 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 10 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 11 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 12 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 14 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 15 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 16 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 17 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 18 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 19 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 20 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 21 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 22 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 23 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 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 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 2 6 0.08 0.04 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 3 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 4 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 5 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 6 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 7 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 8 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 9 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 10 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 11 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 12 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 13 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 14 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 15 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 16 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 17 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 18 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 19 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 20 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 21 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 22 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 23 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 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 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 2 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 3 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 4 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 5 6 0.05 0.08 -0.05 0.03 -0.01 -0.01 -0.04 0.25 -0.01 6 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 7 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 8 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 9 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 10 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 11 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 12 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 13 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 14 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 15 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 16 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 17 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 18 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 19 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 20 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 21 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 22 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 23 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 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 -0.01 0.18 0.06 -0.02 0.02 0.07 0.12 0.00 0.01 2 6 0.08 -0.05 -0.07 0.01 0.05 -0.16 -0.10 0.00 -0.02 3 6 -0.04 0.01 0.03 0.00 -0.04 0.03 0.04 0.02 0.02 4 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 5 6 0.08 0.05 -0.07 -0.01 0.05 0.16 0.10 0.00 0.02 6 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 7 1 0.03 0.15 0.10 -0.02 0.11 0.14 -0.07 0.08 -0.30 8 1 0.04 -0.04 0.00 0.02 0.06 -0.54 -0.35 -0.01 -0.01 9 1 0.06 0.20 -0.06 -0.10 -0.18 0.05 0.09 0.17 -0.10 10 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 -0.09 0.17 0.10 11 1 0.04 0.04 0.00 -0.02 0.06 0.54 0.35 -0.01 0.01 12 1 0.03 -0.15 0.10 0.02 0.11 -0.14 0.07 0.08 0.30 13 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 14 6 -0.05 -0.10 -0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.07 15 6 -0.05 0.10 -0.01 0.07 -0.05 0.07 -0.16 -0.05 0.07 16 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 17 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 -0.02 -0.05 -0.06 18 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 0.02 -0.05 0.06 19 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.10 0.00 20 8 0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 -0.05 0.07 21 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 -0.05 -0.07 22 1 0.01 0.36 0.14 0.01 0.12 0.09 -0.12 -0.06 0.33 23 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 0.12 -0.06 -0.33 28 29 30 A A A Frequencies -- 1092.5905 1117.5056 1138.1823 Red. masses -- 2.8446 2.7905 2.1699 Frc consts -- 2.0008 2.0532 1.6562 IR Inten -- 24.3541 12.6067 130.2273 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 2 6 0.06 -0.03 0.16 0.09 -0.01 0.01 -0.02 -0.01 0.01 3 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 4 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 5 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 -0.02 0.01 0.01 6 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 7 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 -0.01 0.06 0.06 8 1 -0.26 -0.04 0.24 0.40 0.00 0.04 0.29 -0.01 0.15 9 1 0.18 0.17 0.05 -0.03 -0.08 0.01 -0.13 -0.27 0.08 10 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 -0.13 0.27 0.08 11 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 0.29 0.01 0.15 12 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 -0.01 -0.06 0.06 13 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.19 14 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 -0.08 0.04 0.02 15 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 -0.08 -0.04 0.02 16 1 -0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 -0.24 17 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 -0.02 -0.27 -0.11 18 1 0.00 0.18 -0.08 -0.13 0.22 0.04 -0.02 0.27 -0.11 19 1 0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 0.21 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 0.09 0.03 -0.09 21 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 0.09 -0.03 -0.09 22 1 0.02 0.11 0.08 0.10 0.12 -0.27 -0.02 -0.14 -0.07 23 1 0.02 -0.11 0.08 -0.10 0.12 0.27 -0.02 0.14 -0.07 31 32 33 A A A Frequencies -- 1155.0905 1169.3510 1191.2052 Red. masses -- 1.2976 1.0813 2.0014 Frc consts -- 1.0201 0.8711 1.6732 IR Inten -- 26.5503 8.3613 111.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 3 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 4 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 5 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.02 0.01 0.02 6 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 7 1 0.01 -0.11 -0.08 0.01 0.01 -0.02 0.00 -0.04 -0.04 8 1 -0.24 0.02 -0.02 -0.15 -0.02 -0.32 0.00 -0.01 0.09 9 1 0.22 0.43 -0.14 -0.16 -0.30 0.08 -0.05 -0.10 0.04 10 1 0.22 -0.43 -0.14 -0.16 0.30 0.08 -0.05 0.10 0.04 11 1 -0.24 -0.02 -0.02 -0.15 0.02 -0.32 0.00 0.01 0.09 12 1 0.01 0.11 -0.08 0.01 -0.01 -0.02 0.00 0.04 -0.04 13 6 0.02 0.00 0.09 0.01 0.00 0.03 0.21 0.00 0.04 14 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 -0.03 15 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 0.05 0.05 -0.03 16 1 0.11 0.00 -0.26 0.04 0.00 -0.09 0.37 0.00 -0.62 17 1 0.04 0.23 0.11 0.07 0.23 0.10 -0.07 -0.18 -0.08 18 1 0.04 -0.23 0.11 0.07 -0.23 0.10 -0.07 0.18 -0.08 19 1 -0.29 0.00 0.12 -0.09 0.00 0.04 -0.49 0.00 0.13 20 8 0.02 0.01 -0.04 0.01 0.01 -0.01 -0.11 0.00 0.02 21 8 0.02 -0.01 -0.04 0.01 -0.01 -0.01 -0.11 0.00 0.02 22 1 0.00 0.05 0.04 -0.01 0.34 0.25 0.01 -0.04 -0.04 23 1 0.00 -0.05 0.04 -0.01 -0.34 0.25 0.01 0.04 -0.04 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 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 2 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 3 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 4 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 5 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 6 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 8 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 9 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 10 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 11 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 12 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 13 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 14 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 15 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 16 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 17 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 18 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 19 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 22 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 23 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 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 0.04 -0.02 -0.01 0.01 -0.02 -0.09 -0.01 0.01 -0.01 2 6 -0.11 0.02 0.02 0.02 0.00 0.11 -0.08 0.01 0.01 3 6 0.03 0.03 0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 4 6 0.03 -0.03 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.00 5 6 -0.11 -0.02 0.02 -0.02 0.00 -0.11 0.08 0.01 -0.01 6 6 0.04 0.02 -0.01 -0.01 -0.02 0.09 0.01 0.01 0.01 7 1 0.00 -0.10 -0.15 0.02 0.27 0.17 0.01 -0.23 -0.15 8 1 0.27 0.03 -0.08 0.04 0.02 -0.53 0.33 0.02 -0.14 9 1 0.08 0.14 -0.07 0.04 0.04 -0.02 0.11 0.13 -0.05 10 1 0.08 -0.14 -0.07 -0.04 0.04 0.02 -0.11 0.13 0.05 11 1 0.27 -0.03 -0.08 -0.04 0.02 0.53 -0.33 0.02 0.14 12 1 0.00 0.10 -0.15 -0.02 0.27 -0.17 -0.01 -0.23 0.15 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 6 0.02 0.06 -0.02 0.05 0.02 0.06 0.01 -0.03 -0.02 15 6 0.02 -0.06 -0.02 -0.05 0.02 -0.06 -0.01 -0.03 0.02 16 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 17 1 0.19 -0.29 -0.16 -0.11 -0.23 -0.04 -0.33 0.26 0.09 18 1 0.19 0.29 -0.16 0.11 -0.23 0.04 0.33 0.26 -0.09 19 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 20 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.02 0.02 -0.02 21 8 -0.01 0.02 0.02 0.00 0.00 0.00 -0.02 0.02 0.02 22 1 -0.03 0.30 0.31 -0.03 0.10 0.05 0.00 0.21 0.11 23 1 -0.03 -0.30 0.31 0.03 0.10 -0.05 0.00 0.21 -0.11 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 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 -0.05 -0.02 2 6 0.05 0.01 0.01 0.04 -0.01 0.05 0.09 0.05 -0.01 3 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 4 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 5 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 0.09 -0.05 -0.01 6 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 0.05 -0.02 7 1 0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 0.19 0.20 8 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 -0.47 0.04 0.00 9 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 -0.03 -0.03 0.03 10 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 -0.03 0.03 0.03 11 1 0.34 0.00 0.04 0.14 0.00 0.35 -0.47 -0.04 0.00 12 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 -0.19 0.20 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 0.12 0.00 15 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 -0.12 0.00 16 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 0.04 17 1 -0.13 0.43 0.17 0.07 0.14 0.06 0.06 -0.34 -0.19 18 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 0.06 0.34 -0.19 19 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 20 8 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 21 8 -0.02 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 22 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 0.08 0.06 23 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 -0.08 0.06 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 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 2 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 3 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 4 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 5 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 6 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 7 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 8 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 9 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 10 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 11 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 12 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 15 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 16 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 17 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 18 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 19 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 20 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 21 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 22 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 23 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 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 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 2 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 6 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 7 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 8 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 9 1 0.20 0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 10 1 -0.20 0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 11 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 12 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 13 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 14 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 15 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 16 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 17 1 0.35 0.20 0.07 -0.18 0.08 0.03 0.01 0.00 0.00 18 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 19 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 22 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 23 1 0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 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 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 6 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 7 1 0.29 -0.26 0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 8 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 12 1 0.29 0.26 0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 13 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 16 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 17 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 18 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 19 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 0.04 0.00 -0.05 23 1 -0.32 0.24 0.27 -0.05 0.03 0.04 0.04 0.00 -0.05 52 53 54 A A A Frequencies -- 2982.3848 3066.3923 3068.2189 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8287 16.5062 90.0784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 12 1 0.01 0.00 -0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 13 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 17 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 18 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 19 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 23 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 55 56 57 A A A Frequencies -- 3073.4800 3076.0742 3087.0827 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7481 33.6929 75.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.00 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 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 7 1 0.06 0.02 -0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 8 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 12 1 -0.06 0.02 0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 15 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 0.00 0.00 0.00 0.05 0.00 0.01 0.14 0.00 0.03 17 1 -0.01 -0.26 0.64 0.00 -0.02 0.04 -0.01 -0.24 0.57 18 1 0.01 -0.26 -0.64 0.00 0.02 0.04 -0.01 0.24 0.57 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 0.03 -0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 23 1 0.06 0.03 0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 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 -- 81.2319 0.1992 5.4646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 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 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 6 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 7 1 0.08 0.03 -0.04 0.43 0.18 -0.22 0.11 0.04 -0.05 8 1 -0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 0.61 0.01 9 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 10 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 11 1 0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 -0.61 0.01 12 1 -0.08 0.03 0.04 -0.43 0.18 0.22 0.11 -0.04 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 17 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 -0.12 0.29 18 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 0.12 0.29 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.05 0.02 -0.03 0.37 -0.17 0.26 -0.09 0.04 -0.06 23 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 -0.09 -0.04 -0.06 61 62 63 A A A Frequencies -- 3119.0327 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 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 4 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 10 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 11 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 -0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 19 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.204461528.165781667.70602 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01152 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: 157.23 229.51 340.47 360.27 503.51 (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 0.849216D-77 -77.070982 -177.462494 Total V=0 0.112440D+16 15.050919 34.656022 Vib (Bot) 0.212815D-90 -90.671998 -208.779992 Vib (Bot) 1 0.187443D+01 0.272869 0.628305 Vib (Bot) 2 0.126752D+01 0.102953 0.237059 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 1.449903 3.338524 Vib (V=0) 1 0.243997D+01 0.387385 0.891986 Vib (V=0) 2 0.186257D+01 0.270113 0.621957 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 -0.000002884 -0.000059245 0.000021421 2 6 -0.000071128 -0.000033116 -0.000026022 3 6 0.000069271 0.000045223 0.000038121 4 6 0.000069265 -0.000045220 0.000038119 5 6 -0.000071115 0.000033116 -0.000026026 6 6 -0.000002882 0.000059244 0.000021426 7 1 -0.000043315 0.000008757 -0.000009763 8 1 0.000000220 -0.000013313 0.000003572 9 1 0.000000707 0.000009012 -0.000004439 10 1 0.000000708 -0.000009013 -0.000004439 11 1 0.000000218 0.000013311 0.000003573 12 1 -0.000043317 -0.000008754 -0.000009763 13 6 0.000227138 0.000000008 0.000209056 14 6 0.000051661 -0.000088259 -0.000019213 15 6 0.000051666 0.000088258 -0.000019214 16 1 -0.000094241 0.000000000 -0.000026023 17 1 0.000019541 0.000013532 0.000027856 18 1 0.000019539 -0.000013530 0.000027857 19 1 -0.000060019 -0.000000002 -0.000116298 20 8 -0.000070818 -0.000089630 -0.000085234 21 8 -0.000070815 0.000089621 -0.000085236 22 1 0.000010301 0.000010800 0.000020335 23 1 0.000010299 -0.000010801 0.000020332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227138 RMS 0.000057874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109904 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)= 0.00056045 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R2 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R3 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R4 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R5 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R9 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R10 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R13 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R14 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R17 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R18 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R22 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R23 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 A1 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A2 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A3 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A4 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A5 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A6 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A8 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A9 1.89964 0.00004 0.00000 0.00030 0.00030 1.89995 A10 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A11 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A14 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A15 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A19 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A20 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A21 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A22 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A23 1.89964 0.00004 0.00000 0.00030 0.00030 1.89995 A24 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A27 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A28 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A29 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A30 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A31 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A33 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A34 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A35 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A36 1.89055 0.00000 0.00000 -0.00027 -0.00027 1.89027 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A40 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A42 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A43 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A44 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A45 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A46 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A47 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A48 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A49 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A50 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 D1 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D2 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D3 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D4 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D5 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D6 1.07837 0.00001 0.00000 0.00024 0.00024 1.07862 D7 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D8 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D9 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D12 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D13 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D16 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D17 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D20 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D21 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D22 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D23 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D24 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D25 1.05299 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D26 -3.08302 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D27 -0.99110 -0.00002 0.00000 -0.00025 -0.00025 -0.99134 D28 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D29 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D30 -3.01928 -0.00002 0.00000 -0.00031 -0.00031 -3.01958 D31 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D32 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D33 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D36 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D39 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D40 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D41 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D42 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D43 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D44 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D45 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D46 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D47 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D48 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D49 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D50 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D51 -1.07837 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D52 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D53 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D54 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D55 3.01928 0.00002 0.00000 0.00031 0.00031 3.01958 D56 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D57 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D58 0.99110 0.00002 0.00000 0.00025 0.00025 0.99134 D59 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D60 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D61 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D62 -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 2.40312 -0.00002 0.00000 0.00193 0.00193 2.40504 D66 -1.78142 0.00004 0.00000 0.00280 0.00280 -1.77862 D67 0.33333 0.00000 0.00000 0.00238 0.00238 0.33571 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12165 0.00000 0.00000 0.00016 0.00016 -2.12149 D70 2.14030 0.00001 0.00000 0.00042 0.00042 2.14072 D71 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02124 0.00001 0.00000 0.00026 0.00026 -2.02097 D74 -2.14030 -0.00001 0.00000 -0.00042 -0.00042 -2.14072 D75 2.02124 -0.00001 0.00000 -0.00026 -0.00026 2.02097 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89054 0.00001 0.00000 0.00137 0.00137 -1.88918 D78 0.19958 0.00000 0.00000 0.00143 0.00143 0.20101 D79 2.27784 0.00000 0.00000 0.00128 0.00128 2.27912 D80 1.89054 -0.00001 0.00000 -0.00137 -0.00137 1.88918 D81 -0.19958 0.00000 0.00000 -0.00143 -0.00143 -0.20101 D82 -2.27783 0.00000 0.00000 -0.00128 -0.00128 -2.27912 Item Value Threshold Converged? 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0001080,-0.00002033|||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 9 minutes 57.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 14:23:14 2017.