Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8188. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt _b3lyp_631gd.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity int=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; ------------------------ ex2 endo pdt b3lyp 631gd ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60025 -0.66993 1.46993 C 0.60079 0.67136 1.46941 C 0.72426 1.30241 0.09831 C -0.42772 0.77928 -0.80279 C -0.42773 -0.7795 -0.80257 H 0.52304 1.31063 2.33411 H 0.52213 -1.30835 2.33526 O -1.72258 1.15202 -0.28316 O -1.72274 -1.15202 -0.28333 C 0.72376 -1.30235 0.09947 H 0.70634 -2.40839 0.14558 C 2.04043 -0.77385 -0.53582 H 2.90156 -1.15617 0.04043 H 2.15692 -1.16674 -1.55959 C 2.04042 0.7728 -0.53685 C -2.32569 -0.00003 0.33516 H -2.10778 -0.00015 1.41252 H -3.38862 0.00007 0.059 H -0.40455 -1.23403 -1.81064 H -0.40534 1.23359 -1.81092 H 2.9019 1.15582 0.03855 H 2.15654 1.16428 -1.5612 H 0.70784 2.40847 0.14329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 estimate D2E/DX2 ! ! R2 R(1,7) 1.0782 estimate D2E/DX2 ! ! R3 R(1,10) 1.5144 estimate D2E/DX2 ! ! R4 R(2,3) 1.5144 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5533 estimate D2E/DX2 ! ! R7 R(3,15) 1.5544 estimate D2E/DX2 ! ! R8 R(3,23) 1.1071 estimate D2E/DX2 ! ! R9 R(4,5) 1.5588 estimate D2E/DX2 ! ! R10 R(4,8) 1.4442 estimate D2E/DX2 ! ! R11 R(4,20) 1.106 estimate D2E/DX2 ! ! R12 R(5,9) 1.4441 estimate D2E/DX2 ! ! R13 R(5,10) 1.5534 estimate D2E/DX2 ! ! R14 R(5,19) 1.106 estimate D2E/DX2 ! ! R15 R(8,16) 1.4399 estimate D2E/DX2 ! ! R16 R(9,16) 1.4398 estimate D2E/DX2 ! ! R17 R(10,11) 1.1071 estimate D2E/DX2 ! ! R18 R(10,12) 1.5545 estimate D2E/DX2 ! ! R19 R(12,13) 1.1044 estimate D2E/DX2 ! ! R20 R(12,14) 1.1027 estimate D2E/DX2 ! ! R21 R(12,15) 1.5466 estimate D2E/DX2 ! ! R22 R(15,21) 1.1045 estimate D2E/DX2 ! ! R23 R(15,22) 1.1027 estimate D2E/DX2 ! ! R24 R(16,17) 1.0992 estimate D2E/DX2 ! ! R25 R(16,18) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,7) 126.3316 estimate D2E/DX2 ! ! A2 A(2,1,10) 114.6597 estimate D2E/DX2 ! ! A3 A(7,1,10) 119.0087 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6504 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3414 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.0082 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.9308 estimate D2E/DX2 ! ! A8 A(2,3,15) 107.2783 estimate D2E/DX2 ! ! A9 A(2,3,23) 112.2299 estimate D2E/DX2 ! ! A10 A(4,3,15) 106.0316 estimate D2E/DX2 ! ! A11 A(4,3,23) 110.4285 estimate D2E/DX2 ! ! A12 A(15,3,23) 111.688 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.6764 estimate D2E/DX2 ! ! A14 A(3,4,8) 111.6727 estimate D2E/DX2 ! ! A15 A(3,4,20) 112.0517 estimate D2E/DX2 ! ! A16 A(5,4,8) 104.9543 estimate D2E/DX2 ! ! A17 A(5,4,20) 114.2614 estimate D2E/DX2 ! ! A18 A(8,4,20) 103.8923 estimate D2E/DX2 ! ! A19 A(4,5,9) 104.952 estimate D2E/DX2 ! ! A20 A(4,5,10) 109.6741 estimate D2E/DX2 ! ! A21 A(4,5,19) 114.256 estimate D2E/DX2 ! ! A22 A(9,5,10) 111.6622 estimate D2E/DX2 ! ! A23 A(9,5,19) 103.9156 estimate D2E/DX2 ! ! A24 A(10,5,19) 112.0494 estimate D2E/DX2 ! ! A25 A(4,8,16) 108.8785 estimate D2E/DX2 ! ! A26 A(5,9,16) 108.8802 estimate D2E/DX2 ! ! A27 A(1,10,5) 108.9345 estimate D2E/DX2 ! ! A28 A(1,10,11) 112.2233 estimate D2E/DX2 ! ! A29 A(1,10,12) 107.2733 estimate D2E/DX2 ! ! A30 A(5,10,11) 110.4124 estimate D2E/DX2 ! ! A31 A(5,10,12) 106.0289 estimate D2E/DX2 ! ! A32 A(11,10,12) 111.7152 estimate D2E/DX2 ! ! A33 A(10,12,13) 109.2381 estimate D2E/DX2 ! ! A34 A(10,12,14) 110.3499 estimate D2E/DX2 ! ! A35 A(10,12,15) 109.8917 estimate D2E/DX2 ! ! A36 A(13,12,14) 106.1821 estimate D2E/DX2 ! ! A37 A(13,12,15) 110.2749 estimate D2E/DX2 ! ! A38 A(14,12,15) 110.8338 estimate D2E/DX2 ! ! A39 A(3,15,12) 109.9041 estimate D2E/DX2 ! ! A40 A(3,15,21) 109.2322 estimate D2E/DX2 ! ! A41 A(3,15,22) 110.3517 estimate D2E/DX2 ! ! A42 A(12,15,21) 110.2688 estimate D2E/DX2 ! ! A43 A(12,15,22) 110.8318 estimate D2E/DX2 ! ! A44 A(21,15,22) 106.1812 estimate D2E/DX2 ! ! A45 A(8,16,9) 106.2767 estimate D2E/DX2 ! ! A46 A(8,16,17) 109.7517 estimate D2E/DX2 ! ! A47 A(8,16,18) 107.2979 estimate D2E/DX2 ! ! A48 A(9,16,17) 109.7505 estimate D2E/DX2 ! ! A49 A(9,16,18) 107.2994 estimate D2E/DX2 ! ! A50 A(17,16,18) 115.9986 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.9929 estimate D2E/DX2 ! ! D2 D(7,1,2,6) -0.0096 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 0.0231 estimate D2E/DX2 ! ! D4 D(10,1,2,6) -179.9936 estimate D2E/DX2 ! ! D5 D(2,1,10,5) -56.7044 estimate D2E/DX2 ! ! D6 D(2,1,10,11) -179.2841 estimate D2E/DX2 ! ! D7 D(2,1,10,12) 57.6499 estimate D2E/DX2 ! ! D8 D(7,1,10,5) 123.3103 estimate D2E/DX2 ! ! D9 D(7,1,10,11) 0.7306 estimate D2E/DX2 ! ! D10 D(7,1,10,12) -122.3354 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 56.6862 estimate D2E/DX2 ! ! D12 D(1,2,3,15) -57.6721 estimate D2E/DX2 ! ! D13 D(1,2,3,23) 179.2882 estimate D2E/DX2 ! ! D14 D(6,2,3,4) -123.2984 estimate D2E/DX2 ! ! D15 D(6,2,3,15) 122.3433 estimate D2E/DX2 ! ! D16 D(6,2,3,23) -0.6963 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -53.7978 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 62.1148 estimate D2E/DX2 ! ! D19 D(2,3,4,20) 178.2013 estimate D2E/DX2 ! ! D20 D(15,3,4,5) 61.369 estimate D2E/DX2 ! ! D21 D(15,3,4,8) 177.2816 estimate D2E/DX2 ! ! D22 D(15,3,4,20) -66.6318 estimate D2E/DX2 ! ! D23 D(23,3,4,5) -177.4773 estimate D2E/DX2 ! ! D24 D(23,3,4,8) -61.5646 estimate D2E/DX2 ! ! D25 D(23,3,4,20) 54.5219 estimate D2E/DX2 ! ! D26 D(2,3,15,12) 54.7311 estimate D2E/DX2 ! ! D27 D(2,3,15,21) -66.3685 estimate D2E/DX2 ! ! D28 D(2,3,15,22) 177.2589 estimate D2E/DX2 ! ! D29 D(4,3,15,12) -61.557 estimate D2E/DX2 ! ! D30 D(4,3,15,21) 177.3434 estimate D2E/DX2 ! ! D31 D(4,3,15,22) 60.9708 estimate D2E/DX2 ! ! D32 D(23,3,15,12) 178.1045 estimate D2E/DX2 ! ! D33 D(23,3,15,21) 57.0049 estimate D2E/DX2 ! ! D34 D(23,3,15,22) -59.3677 estimate D2E/DX2 ! ! D35 D(3,4,5,9) 120.118 estimate D2E/DX2 ! ! D36 D(3,4,5,10) 0.036 estimate D2E/DX2 ! ! D37 D(3,4,5,19) -126.7186 estimate D2E/DX2 ! ! D38 D(8,4,5,9) 0.0211 estimate D2E/DX2 ! ! D39 D(8,4,5,10) -120.0609 estimate D2E/DX2 ! ! D40 D(8,4,5,19) 113.1846 estimate D2E/DX2 ! ! D41 D(20,4,5,9) -113.1183 estimate D2E/DX2 ! ! D42 D(20,4,5,10) 126.7997 estimate D2E/DX2 ! ! D43 D(20,4,5,19) 0.0452 estimate D2E/DX2 ! ! D44 D(3,4,8,16) -103.9172 estimate D2E/DX2 ! ! D45 D(5,4,8,16) 14.8442 estimate D2E/DX2 ! ! D46 D(20,4,8,16) 135.1212 estimate D2E/DX2 ! ! D47 D(4,5,9,16) -14.8799 estimate D2E/DX2 ! ! D48 D(10,5,9,16) 103.8719 estimate D2E/DX2 ! ! D49 D(19,5,9,16) -135.1604 estimate D2E/DX2 ! ! D50 D(4,5,10,1) 53.7452 estimate D2E/DX2 ! ! D51 D(4,5,10,11) 177.4081 estimate D2E/DX2 ! ! D52 D(4,5,10,12) -61.4162 estimate D2E/DX2 ! ! D53 D(9,5,10,1) -62.1571 estimate D2E/DX2 ! ! D54 D(9,5,10,11) 61.5058 estimate D2E/DX2 ! ! D55 D(9,5,10,12) -177.3184 estimate D2E/DX2 ! ! D56 D(19,5,10,1) -178.2647 estimate D2E/DX2 ! ! D57 D(19,5,10,11) -54.6018 estimate D2E/DX2 ! ! D58 D(19,5,10,12) 66.5739 estimate D2E/DX2 ! ! D59 D(4,8,16,9) -24.3915 estimate D2E/DX2 ! ! D60 D(4,8,16,17) 94.221 estimate D2E/DX2 ! ! D61 D(4,8,16,18) -138.9351 estimate D2E/DX2 ! ! D62 D(5,9,16,8) 24.4069 estimate D2E/DX2 ! ! D63 D(5,9,16,17) -94.2064 estimate D2E/DX2 ! ! D64 D(5,9,16,18) 138.9495 estimate D2E/DX2 ! ! D65 D(1,10,12,13) 66.3373 estimate D2E/DX2 ! ! D66 D(1,10,12,14) -177.2866 estimate D2E/DX2 ! ! D67 D(1,10,12,15) -54.7658 estimate D2E/DX2 ! ! D68 D(5,10,12,13) -177.3742 estimate D2E/DX2 ! ! D69 D(5,10,12,14) -60.998 estimate D2E/DX2 ! ! D70 D(5,10,12,15) 61.5228 estimate D2E/DX2 ! ! D71 D(11,10,12,13) -57.0417 estimate D2E/DX2 ! ! D72 D(11,10,12,14) 59.3344 estimate D2E/DX2 ! ! D73 D(11,10,12,15) -178.1447 estimate D2E/DX2 ! ! D74 D(10,12,15,3) 0.0295 estimate D2E/DX2 ! ! D75 D(10,12,15,21) 120.5044 estimate D2E/DX2 ! ! D76 D(10,12,15,22) -122.2139 estimate D2E/DX2 ! ! D77 D(13,12,15,3) -120.4486 estimate D2E/DX2 ! ! D78 D(13,12,15,21) 0.0263 estimate D2E/DX2 ! ! D79 D(13,12,15,22) 117.308 estimate D2E/DX2 ! ! D80 D(14,12,15,3) 122.2636 estimate D2E/DX2 ! ! D81 D(14,12,15,21) -117.2615 estimate D2E/DX2 ! ! D82 D(14,12,15,22) 0.0201 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 0.600251 -0.669930 1.469926 2 6 0 0.600786 0.671356 1.469413 3 6 0 0.724257 1.302405 0.098313 4 6 0 -0.427722 0.779276 -0.802789 5 6 0 -0.427726 -0.779504 -0.802568 6 1 0 0.523041 1.310629 2.334114 7 1 0 0.522129 -1.308349 2.335264 8 8 0 -1.722578 1.152016 -0.283163 9 8 0 -1.722741 -1.152021 -0.283328 10 6 0 0.723761 -1.302350 0.099465 11 1 0 0.706336 -2.408389 0.145579 12 6 0 2.040430 -0.773851 -0.535815 13 1 0 2.901558 -1.156171 0.040425 14 1 0 2.156922 -1.166735 -1.559594 15 6 0 2.040418 0.772796 -0.536847 16 6 0 -2.325691 -0.000032 0.335159 17 1 0 -2.107783 -0.000146 1.412520 18 1 0 -3.388620 0.000073 0.058997 19 1 0 -0.404551 -1.234025 -1.810637 20 1 0 -0.405341 1.233588 -1.810924 21 1 0 2.901902 1.155816 0.038552 22 1 0 2.156545 1.164277 -1.561199 23 1 0 0.707836 2.408474 0.143286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341286 0.000000 3 C 2.405578 1.514392 0.000000 4 C 2.884815 2.496473 1.553288 0.000000 5 C 2.496592 2.885261 2.544208 1.558780 0.000000 6 H 2.162266 1.078157 2.244852 3.320609 3.887337 7 H 1.078189 2.162202 3.443957 3.886872 3.320827 8 O 3.433416 2.949674 2.480956 1.444160 2.382686 9 O 2.950017 3.434470 3.486783 2.382608 1.444106 10 C 1.514389 2.405701 2.604755 2.544237 1.553369 11 H 2.188010 3.353879 3.711138 3.513787 2.199624 12 C 2.471419 2.860444 2.538753 2.928353 2.482536 13 H 2.752438 3.267325 3.284598 3.942216 3.454945 14 H 3.442097 3.869757 3.301187 3.322664 2.720927 15 C 2.860538 2.471419 1.554411 2.482435 2.927794 16 C 3.208987 3.209605 3.324849 2.346174 2.346118 17 H 2.790225 2.791146 3.382932 2.887507 2.887318 18 H 4.283774 4.284303 4.314322 3.180684 3.180712 19 H 3.477057 3.924272 3.369239 2.251594 1.106042 20 H 3.924102 3.476925 2.219440 1.106000 2.251627 21 H 3.267993 2.752671 2.183391 3.454856 3.942001 22 H 3.869636 3.442087 2.196476 2.720634 3.321485 23 H 3.353822 2.188070 1.107105 2.199735 3.513879 6 7 8 9 10 6 H 0.000000 7 H 2.618978 0.000000 8 O 3.452260 4.236539 0.000000 9 O 4.237828 3.452666 2.304037 0.000000 10 C 3.444068 2.244881 3.486387 2.480827 0.000000 11 H 4.319071 2.457385 4.331273 2.768183 1.107137 12 C 3.857981 3.291507 4.234740 3.790543 1.554513 13 H 4.123525 3.309249 5.178327 4.635620 2.183496 14 H 4.895698 4.226408 4.696424 4.084220 2.196547 15 C 3.291522 3.858159 3.790554 4.234449 2.538643 16 C 3.718727 3.717821 1.439890 1.439845 3.324266 17 H 3.080374 3.078845 2.085953 2.085899 3.381936 18 H 4.711136 4.710342 2.054201 2.054181 4.313887 19 H 4.951227 4.248853 3.124670 2.019164 2.219515 20 H 4.248431 4.951012 2.018866 3.124135 3.369783 21 H 3.309464 4.124356 4.635659 5.178517 3.284903 22 H 4.226490 4.895673 4.084253 4.695429 3.300746 23 H 2.457466 4.319031 2.769017 4.332070 3.711117 11 12 13 14 15 11 H 0.000000 12 C 2.217165 0.000000 13 H 2.529448 1.104429 0.000000 14 H 2.559984 1.102747 1.764839 0.000000 15 C 3.516450 1.546647 2.189913 2.195761 0.000000 16 C 3.876766 4.518894 5.361684 5.004508 4.518912 17 H 3.914593 4.647827 5.320953 5.327485 4.648122 18 H 4.751510 5.516099 6.395591 5.893582 5.516030 19 H 2.537712 2.795508 3.789835 2.574625 3.409948 20 H 4.281089 3.411379 4.480404 3.519930 2.795950 21 H 4.187544 2.189896 2.311988 2.916043 1.104510 22 H 4.216650 2.195731 2.916286 2.331013 1.102742 23 H 4.816864 3.516273 4.186847 4.216844 2.216709 16 17 18 19 20 16 C 0.000000 17 H 1.099177 0.000000 18 H 1.098218 1.863483 0.000000 19 H 3.133362 3.848662 3.731380 0.000000 20 H 3.132927 3.848506 3.730699 2.467613 0.000000 21 H 5.362060 5.321746 6.395845 4.479227 3.790048 22 H 5.004221 5.327605 5.893154 3.517568 2.574961 23 H 3.878144 3.916646 4.752731 4.280540 2.537411 21 22 23 21 H 0.000000 22 H 1.764889 0.000000 23 H 2.528645 2.559698 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 -0.600251 0.669930 1.469926 2 6 0 -0.600786 -0.671356 1.469413 3 6 0 -0.724257 -1.302405 0.098313 4 6 0 0.427722 -0.779276 -0.802789 5 6 0 0.427726 0.779504 -0.802568 6 1 0 -0.523041 -1.310629 2.334114 7 1 0 -0.522129 1.308349 2.335264 8 8 0 1.722578 -1.152016 -0.283163 9 8 0 1.722741 1.152021 -0.283328 10 6 0 -0.723761 1.302350 0.099465 11 1 0 -0.706336 2.408389 0.145579 12 6 0 -2.040430 0.773851 -0.535815 13 1 0 -2.901558 1.156171 0.040425 14 1 0 -2.156922 1.166735 -1.559594 15 6 0 -2.040418 -0.772796 -0.536847 16 6 0 2.325691 0.000032 0.335159 17 1 0 2.107783 0.000146 1.412520 18 1 0 3.388620 -0.000073 0.058997 19 1 0 0.404551 1.234025 -1.810637 20 1 0 0.405341 -1.233588 -1.810924 21 1 0 -2.901902 -1.155816 0.038552 22 1 0 -2.156545 -1.164277 -1.561199 23 1 0 -0.707836 -2.408474 0.143286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270304 1.1689540 1.0615202 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 673.3928977085 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= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580899016 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -- -19.14338 -19.14337 -10.27061 -10.23985 -10.23967 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18921 -10.18902 -10.18416 Alpha occ. eigenvalues -- -10.18333 -1.06223 -0.97498 -0.86204 -0.74931 Alpha occ. eigenvalues -- -0.74902 -0.74084 -0.63564 -0.60872 -0.59303 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49650 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46109 -0.43035 -0.42451 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30648 -0.30442 -0.26331 -0.25404 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01468 0.07642 0.09036 0.11845 0.12089 Alpha virt. eigenvalues -- 0.13803 0.13864 0.14089 0.15923 0.16034 Alpha virt. eigenvalues -- 0.16433 0.18109 0.18345 0.19329 0.20300 Alpha virt. eigenvalues -- 0.20976 0.22031 0.22510 0.23267 0.23912 Alpha virt. eigenvalues -- 0.25361 0.28705 0.30578 0.34318 0.40799 Alpha virt. eigenvalues -- 0.41239 0.48273 0.50694 0.52657 0.53345 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56511 0.58066 0.59859 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63635 0.64226 0.65560 Alpha virt. eigenvalues -- 0.68561 0.68664 0.70670 0.73101 0.74871 Alpha virt. eigenvalues -- 0.79249 0.80418 0.81909 0.82141 0.84074 Alpha virt. eigenvalues -- 0.84228 0.85031 0.85272 0.85967 0.86769 Alpha virt. eigenvalues -- 0.88539 0.89108 0.90076 0.91518 0.93340 Alpha virt. eigenvalues -- 0.94734 0.95281 0.97223 0.98328 1.01667 Alpha virt. eigenvalues -- 1.06265 1.10893 1.11572 1.14437 1.17299 Alpha virt. eigenvalues -- 1.19059 1.21360 1.26271 1.28298 1.30350 Alpha virt. eigenvalues -- 1.39410 1.39421 1.47813 1.48989 1.50925 Alpha virt. eigenvalues -- 1.58534 1.62196 1.64336 1.68478 1.70440 Alpha virt. eigenvalues -- 1.70814 1.71071 1.74894 1.75286 1.76027 Alpha virt. eigenvalues -- 1.80419 1.82710 1.83022 1.86332 1.86742 Alpha virt. eigenvalues -- 1.92174 1.95435 1.96247 1.96587 1.98467 Alpha virt. eigenvalues -- 2.02642 2.03318 2.05958 2.06114 2.10106 Alpha virt. eigenvalues -- 2.10337 2.13516 2.20946 2.21994 2.22756 Alpha virt. eigenvalues -- 2.24033 2.27069 2.29009 2.30060 2.36056 Alpha virt. eigenvalues -- 2.39376 2.40478 2.43591 2.43880 2.46797 Alpha virt. eigenvalues -- 2.47779 2.54221 2.59413 2.61439 2.65742 Alpha virt. eigenvalues -- 2.66301 2.69366 2.69573 2.70081 2.74809 Alpha virt. eigenvalues -- 2.77596 2.84211 2.86887 2.89212 2.92705 Alpha virt. eigenvalues -- 2.97419 3.13479 4.00061 4.17331 4.18044 Alpha virt. eigenvalues -- 4.26861 4.30009 4.42959 4.43196 4.56430 Alpha virt. eigenvalues -- 4.56626 4.71899 4.98231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947571 0.660107 -0.042514 -0.027336 -0.026557 -0.046770 2 C 0.660107 4.947489 0.358574 -0.026566 -0.027357 0.369112 3 C -0.042514 0.358574 5.078262 0.340628 -0.047064 -0.044145 4 C -0.027336 -0.026566 0.340628 4.900652 0.324445 0.002317 5 C -0.026557 -0.027357 -0.047064 0.324445 4.900729 0.000099 6 H -0.046770 0.369112 -0.044145 0.002317 0.000099 0.589129 7 H 0.369109 -0.046775 0.005175 0.000100 0.002319 -0.006063 8 O -0.001089 0.005852 -0.050812 0.239129 -0.036099 0.000197 9 O 0.005838 -0.001081 0.000031 -0.036119 0.239140 -0.000030 10 C 0.358621 -0.042533 0.006088 -0.047079 0.340616 0.005174 11 H -0.036204 0.005949 0.000119 0.005010 -0.035656 -0.000128 12 C -0.031786 -0.031470 -0.043314 -0.015248 -0.036217 -0.000074 13 H -0.004828 0.002186 0.001581 0.000211 0.003855 -0.000019 14 H 0.005333 0.000990 0.001166 0.001406 -0.004650 0.000019 15 C -0.031502 -0.031762 0.324318 -0.036225 -0.015263 0.003130 16 C -0.000435 -0.000437 -0.000430 -0.054744 -0.054728 -0.000156 17 H 0.001996 0.001969 0.002875 0.000783 0.000771 0.000416 18 H 0.000435 0.000436 -0.000393 0.003496 0.003500 -0.000003 19 H 0.005468 0.000679 0.002808 -0.032257 0.365931 0.000017 20 H 0.000678 0.005473 -0.057019 0.365954 -0.032262 -0.000168 21 H 0.002183 -0.004834 -0.025618 0.003856 0.000212 0.000595 22 H 0.000990 0.005333 -0.035470 -0.004649 0.001409 -0.000189 23 H 0.005950 -0.036200 0.369029 -0.035636 0.005009 -0.005896 7 8 9 10 11 12 1 C 0.369109 -0.001089 0.005838 0.358621 -0.036204 -0.031786 2 C -0.046775 0.005852 -0.001081 -0.042533 0.005949 -0.031470 3 C 0.005175 -0.050812 0.000031 0.006088 0.000119 -0.043314 4 C 0.000100 0.239129 -0.036119 -0.047079 0.005010 -0.015248 5 C 0.002319 -0.036099 0.239140 0.340616 -0.035656 -0.036217 6 H -0.006063 0.000197 -0.000030 0.005174 -0.000128 -0.000074 7 H 0.589149 -0.000030 0.000197 -0.044145 -0.005897 0.003127 8 O -0.000030 8.276358 -0.048557 0.000022 -0.000059 0.000216 9 O 0.000197 -0.048557 8.276279 -0.050823 0.000566 0.002984 10 C -0.044145 0.000022 -0.050823 5.078236 0.369020 0.324324 11 H -0.005897 -0.000059 0.000566 0.369020 0.604986 -0.035472 12 C 0.003127 0.000216 0.002984 0.324324 -0.035472 5.119517 13 H 0.000597 0.000001 -0.000063 -0.025622 -0.002445 0.365777 14 H -0.000189 0.000001 0.000057 -0.035454 -0.001911 0.360631 15 C -0.000074 0.002984 0.000216 -0.043288 0.005142 0.350646 16 C -0.000157 0.254619 0.254633 -0.000436 -0.000357 -0.000067 17 H 0.000419 -0.049089 -0.049090 0.002874 0.000105 -0.000109 18 H -0.000003 -0.033389 -0.033389 -0.000392 -0.000002 0.000013 19 H -0.000168 0.002221 -0.042948 -0.057016 -0.003867 0.000330 20 H 0.000017 -0.042983 0.002221 0.002813 -0.000145 0.000281 21 H -0.000019 -0.000063 0.000001 0.001587 -0.000131 -0.031493 22 H 0.000019 0.000057 0.000001 0.001158 -0.000145 -0.033254 23 H -0.000128 0.000561 -0.000059 0.000119 0.000002 0.005144 13 14 15 16 17 18 1 C -0.004828 0.005333 -0.031502 -0.000435 0.001996 0.000435 2 C 0.002186 0.000990 -0.031762 -0.000437 0.001969 0.000436 3 C 0.001581 0.001166 0.324318 -0.000430 0.002875 -0.000393 4 C 0.000211 0.001406 -0.036225 -0.054744 0.000783 0.003496 5 C 0.003855 -0.004650 -0.015263 -0.054728 0.000771 0.003500 6 H -0.000019 0.000019 0.003130 -0.000156 0.000416 -0.000003 7 H 0.000597 -0.000189 -0.000074 -0.000157 0.000419 -0.000003 8 O 0.000001 0.000001 0.002984 0.254619 -0.049089 -0.033389 9 O -0.000063 0.000057 0.000216 0.254633 -0.049090 -0.033389 10 C -0.025622 -0.035454 -0.043288 -0.000436 0.002874 -0.000392 11 H -0.002445 -0.001911 0.005142 -0.000357 0.000105 -0.000002 12 C 0.365777 0.360631 0.350646 -0.000067 -0.000109 0.000013 13 H 0.590309 -0.037343 -0.031490 0.000002 0.000002 0.000000 14 H -0.037343 0.608068 -0.033256 -0.000004 -0.000003 0.000000 15 C -0.031490 -0.033256 5.119617 -0.000067 -0.000109 0.000013 16 C 0.000002 -0.000004 -0.000067 4.664824 0.353325 0.363681 17 H 0.000002 -0.000003 -0.000109 0.353325 0.656910 -0.058091 18 H 0.000000 0.000000 0.000013 0.363681 -0.058091 0.608342 19 H -0.000217 0.005098 0.000281 0.006331 -0.000474 0.000139 20 H 0.000020 -0.000350 0.000330 0.006333 -0.000474 0.000139 21 H -0.010906 0.004487 0.365769 0.000002 0.000002 0.000000 22 H 0.004490 -0.008942 0.360632 -0.000004 -0.000003 0.000000 23 H -0.000131 -0.000145 -0.035513 -0.000357 0.000105 -0.000002 19 20 21 22 23 1 C 0.005468 0.000678 0.002183 0.000990 0.005950 2 C 0.000679 0.005473 -0.004834 0.005333 -0.036200 3 C 0.002808 -0.057019 -0.025618 -0.035470 0.369029 4 C -0.032257 0.365954 0.003856 -0.004649 -0.035636 5 C 0.365931 -0.032262 0.000212 0.001409 0.005009 6 H 0.000017 -0.000168 0.000595 -0.000189 -0.005896 7 H -0.000168 0.000017 -0.000019 0.000019 -0.000128 8 O 0.002221 -0.042983 -0.000063 0.000057 0.000561 9 O -0.042948 0.002221 0.000001 0.000001 -0.000059 10 C -0.057016 0.002813 0.001587 0.001158 0.000119 11 H -0.003867 -0.000145 -0.000131 -0.000145 0.000002 12 C 0.000330 0.000281 -0.031493 -0.033254 0.005144 13 H -0.000217 0.000020 -0.010906 0.004490 -0.000131 14 H 0.005098 -0.000350 0.004487 -0.008942 -0.000145 15 C 0.000281 0.000330 0.365769 0.360632 -0.035513 16 C 0.006331 0.006333 0.000002 -0.000004 -0.000357 17 H -0.000474 -0.000474 0.000002 -0.000003 0.000105 18 H 0.000139 0.000139 0.000000 0.000000 -0.000002 19 H 0.615730 -0.004905 0.000020 -0.000351 -0.000145 20 H -0.004905 0.615752 -0.000217 0.005097 -0.003876 21 H 0.000020 -0.000217 0.590345 -0.037339 -0.002450 22 H -0.000351 0.005097 -0.037339 0.608075 -0.001910 23 H -0.000145 -0.003876 -0.002450 -0.001910 0.605020 Mulliken charges: 1 1 C -0.115258 2 C -0.115132 3 C -0.143873 4 C 0.127873 5 C 0.127818 6 H 0.133435 7 H 0.133421 8 O -0.520048 9 O -0.520004 10 C -0.143863 11 H 0.131522 12 C -0.274487 13 H 0.144032 14 H 0.134992 15 C -0.274528 16 C 0.208630 17 H 0.134890 18 H 0.145470 19 H 0.137297 20 H 0.137292 21 H 0.144012 22 H 0.134998 23 H 0.131512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018163 2 C 0.018303 3 C -0.012362 4 C 0.265165 5 C 0.265115 8 O -0.520048 9 O -0.520004 10 C -0.012341 12 C 0.004537 15 C 0.004482 16 C 0.488991 Electronic spatial extent (au): = 1341.5951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7074 Y= 0.0002 Z= 0.1964 Tot= 1.7186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1533 YY= -66.7127 ZZ= -61.9955 XY= 0.0012 XZ= 2.0708 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1994 YY= -1.7589 ZZ= 2.9583 XY= 0.0012 XZ= 2.0708 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7852 YYY= -0.0045 ZZZ= -1.9853 XYY= -6.9876 XXY= -0.0030 XXZ= 3.6035 XZZ= 5.4080 YZZ= 0.0010 YYZ= 1.8640 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.9139 YYYY= -449.8699 ZZZZ= -349.8469 XXXY= -0.0028 XXXZ= 5.3460 YYYX= 0.0136 YYYZ= -0.0050 ZZZX= -2.1472 ZZZY= -0.0014 XXYY= -251.4274 XXZZ= -221.3343 YYZZ= -127.8320 XXYZ= 0.0015 YYXZ= -1.2555 ZZXY= -0.0016 N-N= 6.733928977085D+02 E-N=-2.512004165345D+03 KE= 4.958016060266D+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 -0.000428223 0.002913944 -0.006765663 2 6 -0.000472428 -0.002931075 -0.006825758 3 6 0.001112735 0.001538647 -0.004344182 4 6 -0.013477270 0.006284378 0.003762857 5 6 -0.013435785 -0.006250143 0.003805101 6 1 -0.000529041 -0.000135209 0.007351578 7 1 -0.000527287 0.000144226 0.007329325 8 8 -0.002033587 -0.012016872 0.005401713 9 8 -0.002043700 0.011980066 0.005355809 10 6 0.001092885 -0.001528927 -0.004372931 11 1 -0.000193919 0.008753994 -0.001305762 12 6 0.008661624 -0.008322047 -0.000700853 13 1 -0.005069377 0.001279343 -0.003081190 14 1 -0.001656694 0.000849894 0.002902631 15 6 0.008769937 0.008301174 -0.000695300 16 6 0.020107817 0.000017223 -0.023094008 17 1 -0.007686300 0.000004185 -0.001587461 18 1 0.001523075 -0.000003376 0.008199206 19 1 0.006621902 0.005502005 0.005098227 20 1 0.006665809 -0.005511165 0.005057971 21 1 -0.005101864 -0.001295552 -0.003109389 22 1 -0.001656994 -0.000840045 0.002902223 23 1 -0.000243313 -0.008734669 -0.001284141 ------------------------------------------------------------------- Cartesian Forces: Max 0.023094008 RMS 0.006484692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014003918 RMS 0.002959270 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 --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07750 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08782 0.09459 0.10153 0.10227 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16725 0.18435 0.20526 0.23534 0.24173 Eigenvalues --- 0.25532 0.25748 0.27093 0.27425 0.28072 Eigenvalues --- 0.30083 0.32905 0.32908 0.33023 0.33027 Eigenvalues --- 0.33188 0.33197 0.33380 0.33381 0.33773 Eigenvalues --- 0.33880 0.35834 0.36047 0.36214 0.36218 Eigenvalues --- 0.39010 0.39086 0.50972 RFO step: Lambda=-7.59305015D-03 EMin= 3.63903196D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03193089 RMS(Int)= 0.00079513 Iteration 2 RMS(Cart)= 0.00076685 RMS(Int)= 0.00031491 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53466 -0.00466 0.00000 -0.00989 -0.01022 2.52444 R2 2.03748 0.00584 0.00000 0.01578 0.01578 2.05326 R3 2.86178 -0.00009 0.00000 -0.00168 -0.00181 2.85997 R4 2.86179 -0.00010 0.00000 -0.00166 -0.00180 2.85999 R5 2.03742 0.00585 0.00000 0.01583 0.01583 2.05325 R6 2.93529 -0.00286 0.00000 -0.01030 -0.01018 2.92511 R7 2.93741 0.00093 0.00000 0.00475 0.00474 2.94216 R8 2.09212 -0.00878 0.00000 -0.02606 -0.02606 2.06606 R9 2.94567 -0.00411 0.00000 -0.01646 -0.01629 2.92938 R10 2.72907 -0.00612 0.00000 -0.01559 -0.01563 2.71343 R11 2.09004 -0.00674 0.00000 -0.01995 -0.01995 2.07009 R12 2.72897 -0.00612 0.00000 -0.01559 -0.01563 2.71334 R13 2.93544 -0.00286 0.00000 -0.01035 -0.01024 2.92521 R14 2.09012 -0.00677 0.00000 -0.02004 -0.02004 2.07008 R15 2.72100 -0.01400 0.00000 -0.03407 -0.03393 2.68707 R16 2.72091 -0.01398 0.00000 -0.03402 -0.03388 2.68703 R17 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R18 2.93760 0.00088 0.00000 0.00455 0.00455 2.94215 R19 2.08707 -0.00600 0.00000 -0.01768 -0.01768 2.06939 R20 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R21 2.92274 0.00285 0.00000 0.01404 0.01402 2.93676 R22 2.08722 -0.00605 0.00000 -0.01782 -0.01782 2.06940 R23 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R24 2.07714 -0.00308 0.00000 -0.00892 -0.00892 2.06823 R25 2.07533 -0.00354 0.00000 -0.01021 -0.01021 2.06512 A1 2.20490 -0.00449 0.00000 -0.02415 -0.02416 2.18074 A2 2.00119 -0.00011 0.00000 -0.00601 -0.00598 1.99521 A3 2.07709 0.00461 0.00000 0.03016 0.03014 2.10723 A4 2.00103 -0.00010 0.00000 -0.00591 -0.00587 1.99515 A5 2.20507 -0.00451 0.00000 -0.02427 -0.02429 2.18079 A6 2.07708 0.00461 0.00000 0.03018 0.03016 2.10724 A7 1.90120 -0.00118 0.00000 0.00094 0.00101 1.90221 A8 1.87236 0.00145 0.00000 0.01382 0.01383 1.88619 A9 1.95878 0.00057 0.00000 0.00277 0.00268 1.96146 A10 1.85060 0.00144 0.00000 0.00671 0.00660 1.85720 A11 1.92734 -0.00052 0.00000 -0.01258 -0.01265 1.91469 A12 1.94932 -0.00167 0.00000 -0.01059 -0.01057 1.93875 A13 1.91421 0.00013 0.00000 -0.00345 -0.00356 1.91065 A14 1.94906 0.00290 0.00000 0.03656 0.03645 1.98551 A15 1.95567 -0.00292 0.00000 -0.03969 -0.04113 1.91454 A16 1.83180 -0.00145 0.00000 0.00247 0.00223 1.83403 A17 1.99424 -0.00024 0.00000 -0.02974 -0.03105 1.96318 A18 1.81326 0.00195 0.00000 0.04149 0.04228 1.85554 A19 1.83176 -0.00144 0.00000 0.00256 0.00231 1.83407 A20 1.91417 0.00013 0.00000 -0.00337 -0.00348 1.91069 A21 1.99414 -0.00024 0.00000 -0.02969 -0.03100 1.96314 A22 1.94887 0.00291 0.00000 0.03676 0.03666 1.98553 A23 1.81367 0.00192 0.00000 0.04109 0.04188 1.85555 A24 1.95563 -0.00292 0.00000 -0.03973 -0.04117 1.91446 A25 1.90029 -0.00076 0.00000 -0.01077 -0.01053 1.88976 A26 1.90032 -0.00077 0.00000 -0.01085 -0.01061 1.88971 A27 1.90126 -0.00118 0.00000 0.00099 0.00106 1.90232 A28 1.95867 0.00057 0.00000 0.00284 0.00275 1.96141 A29 1.87227 0.00146 0.00000 0.01380 0.01380 1.88607 A30 1.92706 -0.00051 0.00000 -0.01240 -0.01248 1.91458 A31 1.85055 0.00145 0.00000 0.00674 0.00663 1.85719 A32 1.94980 -0.00169 0.00000 -0.01090 -0.01088 1.93892 A33 1.90656 0.00020 0.00000 0.00161 0.00166 1.90823 A34 1.92597 -0.00036 0.00000 -0.01044 -0.01049 1.91548 A35 1.91797 -0.00158 0.00000 -0.01072 -0.01073 1.90724 A36 1.85323 -0.00005 0.00000 0.00520 0.00516 1.85838 A37 1.92466 0.00120 0.00000 0.01293 0.01287 1.93753 A38 1.93442 0.00066 0.00000 0.00208 0.00197 1.93639 A39 1.91819 -0.00160 0.00000 -0.01082 -0.01083 1.90736 A40 1.90646 0.00022 0.00000 0.00174 0.00179 1.90826 A41 1.92600 -0.00036 0.00000 -0.01052 -0.01057 1.91543 A42 1.92455 0.00121 0.00000 0.01303 0.01297 1.93753 A43 1.93438 0.00067 0.00000 0.00208 0.00196 1.93634 A44 1.85321 -0.00006 0.00000 0.00516 0.00512 1.85834 A45 1.85488 0.00461 0.00000 0.02649 0.02616 1.88104 A46 1.91553 0.00084 0.00000 0.00885 0.00857 1.92410 A47 1.87270 0.00102 0.00000 0.01710 0.01643 1.88913 A48 1.91551 0.00085 0.00000 0.00889 0.00862 1.92413 A49 1.87273 0.00101 0.00000 0.01707 0.01640 1.88912 A50 2.02456 -0.00731 0.00000 -0.07028 -0.07026 1.95429 D1 -3.14147 0.00006 0.00000 -0.00238 -0.00230 3.13941 D2 -0.00017 0.00000 0.00000 0.00011 0.00010 -0.00007 D3 0.00040 -0.00001 0.00000 -0.00038 -0.00037 0.00003 D4 -3.14148 -0.00007 0.00000 0.00212 0.00203 -3.13945 D5 -0.98968 -0.00081 0.00000 -0.00773 -0.00776 -0.99744 D6 -3.12910 0.00028 0.00000 0.00542 0.00550 -3.12360 D7 1.00618 0.00104 0.00000 0.00777 0.00782 1.01400 D8 2.15217 -0.00088 0.00000 -0.00588 -0.00591 2.14626 D9 0.01275 0.00022 0.00000 0.00728 0.00735 0.02010 D10 -2.13516 0.00097 0.00000 0.00963 0.00967 -2.12549 D11 0.98936 0.00082 0.00000 0.00819 0.00822 0.99758 D12 -1.00657 -0.00102 0.00000 -0.00726 -0.00731 -1.01387 D13 3.12917 -0.00029 0.00000 -0.00527 -0.00534 3.12383 D14 -2.15196 0.00088 0.00000 0.00591 0.00594 -2.14603 D15 2.13529 -0.00096 0.00000 -0.00954 -0.00959 2.12570 D16 -0.01215 -0.00023 0.00000 -0.00756 -0.00763 -0.01978 D17 -0.93895 -0.00086 0.00000 -0.00904 -0.00900 -0.94795 D18 1.08411 -0.00084 0.00000 0.01346 0.01359 1.09770 D19 3.11020 0.00160 0.00000 0.06369 0.06304 -3.10995 D20 1.07109 0.00100 0.00000 0.01089 0.01104 1.08213 D21 3.09415 0.00102 0.00000 0.03339 0.03363 3.12778 D22 -1.16294 0.00346 0.00000 0.08363 0.08308 -1.07986 D23 -3.09756 -0.00043 0.00000 -0.00485 -0.00474 -3.10230 D24 -1.07451 -0.00041 0.00000 0.01765 0.01786 -1.05665 D25 0.95159 0.00203 0.00000 0.06788 0.06730 1.01889 D26 0.95524 0.00018 0.00000 0.00514 0.00519 0.96043 D27 -1.15835 -0.00044 0.00000 -0.00527 -0.00514 -1.16349 D28 3.09375 -0.00029 0.00000 -0.00651 -0.00633 3.08742 D29 -1.07437 0.00015 0.00000 -0.00577 -0.00599 -1.08037 D30 3.09523 -0.00048 0.00000 -0.01618 -0.01633 3.07890 D31 1.06414 -0.00033 0.00000 -0.01743 -0.01752 1.04662 D32 3.10851 0.00082 0.00000 0.01130 0.01117 3.11968 D33 0.99492 0.00019 0.00000 0.00089 0.00084 0.99576 D34 -1.03616 0.00034 0.00000 -0.00036 -0.00035 -1.03652 D35 2.09645 0.00268 0.00000 0.04286 0.04273 2.13918 D36 0.00063 -0.00001 0.00000 -0.00026 -0.00026 0.00037 D37 -2.21166 0.00400 0.00000 0.07931 0.07896 -2.13269 D38 0.00037 0.00001 0.00000 0.00007 0.00007 0.00044 D39 -2.09546 -0.00268 0.00000 -0.04305 -0.04291 -2.13837 D40 1.97544 0.00133 0.00000 0.03653 0.03631 2.01175 D41 -1.97429 -0.00133 0.00000 -0.03678 -0.03656 -2.01085 D42 2.21307 -0.00402 0.00000 -0.07990 -0.07955 2.13352 D43 0.00079 -0.00001 0.00000 -0.00033 -0.00032 0.00046 D44 -1.81370 -0.00155 0.00000 -0.03110 -0.03121 -1.84491 D45 0.25908 -0.00074 0.00000 -0.01464 -0.01437 0.24471 D46 2.35831 -0.00077 0.00000 -0.02820 -0.02896 2.32935 D47 -0.25970 0.00073 0.00000 0.01454 0.01427 -0.24544 D48 1.81291 0.00155 0.00000 0.03125 0.03136 1.84427 D49 -2.35899 0.00076 0.00000 0.02817 0.02893 -2.33006 D50 0.93803 0.00087 0.00000 0.00938 0.00934 0.94737 D51 3.09636 0.00045 0.00000 0.00542 0.00531 3.10167 D52 -1.07191 -0.00099 0.00000 -0.01057 -0.01072 -1.08263 D53 -1.08485 0.00084 0.00000 -0.01340 -0.01353 -1.09838 D54 1.07348 0.00041 0.00000 -0.01735 -0.01756 1.05592 D55 -3.09479 -0.00103 0.00000 -0.03335 -0.03359 -3.12838 D56 -3.11131 -0.00159 0.00000 -0.06324 -0.06259 3.10929 D57 -0.95298 -0.00201 0.00000 -0.06720 -0.06662 -1.01960 D58 1.16193 -0.00346 0.00000 -0.08319 -0.08265 1.07929 D59 -0.42571 -0.00031 0.00000 0.01724 0.01708 -0.40863 D60 1.64447 0.00376 0.00000 0.04752 0.04769 1.69215 D61 -2.42487 -0.00413 0.00000 -0.02283 -0.02323 -2.44811 D62 0.42598 0.00031 0.00000 -0.01721 -0.01705 0.40893 D63 -1.64421 -0.00376 0.00000 -0.04746 -0.04763 -1.69184 D64 2.42513 0.00414 0.00000 0.02288 0.02328 2.44841 D65 1.15780 0.00044 0.00000 0.00524 0.00511 1.16292 D66 -3.09423 0.00029 0.00000 0.00649 0.00631 -3.08792 D67 -0.95584 -0.00018 0.00000 -0.00503 -0.00508 -0.96092 D68 -3.09576 0.00048 0.00000 0.01622 0.01636 -3.07940 D69 -1.06462 0.00033 0.00000 0.01746 0.01756 -1.04705 D70 1.07378 -0.00014 0.00000 0.00595 0.00617 1.07995 D71 -0.99557 -0.00019 0.00000 -0.00079 -0.00074 -0.99631 D72 1.03558 -0.00034 0.00000 0.00045 0.00046 1.03604 D73 -3.10921 -0.00081 0.00000 -0.01106 -0.01094 -3.12015 D74 0.00051 0.00000 0.00000 -0.00019 -0.00019 0.00033 D75 2.10320 0.00001 0.00000 0.00334 0.00328 2.10648 D76 -2.13304 0.00109 0.00000 0.01904 0.01902 -2.11401 D77 -2.10222 -0.00001 0.00000 -0.00355 -0.00349 -2.10571 D78 0.00046 0.00000 0.00000 -0.00002 -0.00002 0.00044 D79 2.04741 0.00109 0.00000 0.01567 0.01572 2.06313 D80 2.13390 -0.00109 0.00000 -0.01923 -0.01922 2.11468 D81 -2.04660 -0.00108 0.00000 -0.01570 -0.01575 -2.06235 D82 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00034 Item Value Threshold Converged? Maximum Force 0.014004 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.176746 0.001800 NO RMS Displacement 0.031971 0.001200 NO Predicted change in Energy=-4.135486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621788 -0.667280 1.485688 2 6 0 0.622012 0.668598 1.485131 3 6 0 0.729687 1.291142 0.109869 4 6 0 -0.435081 0.774956 -0.769257 5 6 0 -0.435140 -0.775205 -0.768847 6 1 0 0.554534 1.291412 2.372884 7 1 0 0.554156 -1.289291 2.374000 8 8 0 -1.734453 1.148751 -0.285850 9 8 0 -1.734690 -1.148699 -0.285841 10 6 0 0.729291 -1.291084 0.110996 11 1 0 0.708096 -2.383601 0.146799 12 6 0 2.041605 -0.777549 -0.550902 13 1 0 2.903001 -1.169927 -0.000246 14 1 0 2.120037 -1.170634 -1.572941 15 6 0 2.041682 0.776519 -0.551825 16 6 0 -2.343377 0.000079 0.290055 17 1 0 -2.201313 0.000081 1.375254 18 1 0 -3.401315 0.000180 0.016166 19 1 0 -0.349496 -1.194324 -1.777307 20 1 0 -0.349874 1.193579 -1.777966 21 1 0 2.903367 1.169461 -0.002005 22 1 0 2.119805 1.168334 -1.574376 23 1 0 0.709098 2.383706 0.144669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335878 0.000000 3 C 2.395816 1.513440 0.000000 4 C 2.877811 2.492193 1.547901 0.000000 5 C 2.492323 2.877943 2.529576 1.550161 0.000000 6 H 2.151306 1.086534 2.269784 3.334534 3.888553 7 H 1.086541 2.151284 3.437402 3.888415 3.334738 8 O 3.462396 2.986612 2.499772 1.435887 2.371309 9 O 2.987151 3.463085 3.490353 2.371312 1.435835 10 C 1.513428 2.395852 2.582226 2.529650 1.547952 11 H 2.178493 3.333836 3.674992 3.481737 2.175393 12 C 2.485103 2.872632 2.537169 2.931199 2.486317 13 H 2.768499 3.284727 3.285160 3.939129 3.448150 14 H 3.442866 3.870227 3.290176 3.310567 2.707741 15 C 2.872649 2.485216 1.556922 2.486290 2.930802 16 C 3.266054 3.266291 3.338118 2.316067 2.315968 17 H 2.903009 2.903472 3.443661 2.884256 2.884026 18 H 4.334784 4.334951 4.329035 3.164760 3.164753 19 H 3.445041 3.880439 3.302062 2.213945 1.095439 20 H 3.880510 3.444992 2.176900 1.095445 2.213979 21 H 3.285186 2.768938 2.179955 3.448122 3.938959 22 H 3.870081 3.442921 2.187279 2.707473 3.309678 23 H 3.333837 2.178536 1.093312 2.175427 3.481740 6 7 8 9 10 6 H 0.000000 7 H 2.580704 0.000000 8 O 3.511222 4.272772 0.000000 9 O 4.273583 3.511885 2.297449 0.000000 10 C 3.437436 2.269771 3.490031 2.499792 0.000000 11 H 4.299391 2.486290 4.316334 2.771167 1.093309 12 C 3.878210 3.321059 4.247293 3.803737 1.556918 13 H 4.147920 3.341911 5.192670 4.646525 2.179924 14 H 4.907342 4.247871 4.679021 4.063992 2.187310 15 C 3.321242 3.878242 3.803748 4.247140 2.537062 16 C 3.795208 3.794865 1.421936 1.421916 3.337732 17 H 3.202732 3.201966 2.072840 2.072841 3.442949 18 H 4.782274 4.782036 2.046670 2.046648 4.328771 19 H 4.921407 4.249583 3.103635 2.036005 2.176886 20 H 4.249363 4.921456 2.036045 3.103291 3.302472 21 H 3.342453 4.148452 4.646544 5.192880 3.285369 22 H 4.248068 4.907224 4.063987 4.678258 3.289794 23 H 2.486351 4.299399 2.771534 4.316865 3.675000 11 12 13 14 15 11 H 0.000000 12 C 2.201007 0.000000 13 H 2.512416 1.095073 0.000000 14 H 2.534240 1.097830 1.756816 0.000000 15 C 3.500412 1.554069 2.198809 2.200051 0.000000 16 C 3.874783 4.532105 5.383091 4.976282 4.532148 17 H 3.956729 4.724102 5.414327 5.360643 4.724351 18 H 4.752550 5.527368 6.412006 5.863565 5.527344 19 H 2.497011 2.719400 3.706383 2.478088 3.332231 20 H 4.197646 3.333197 4.396321 3.425200 2.719724 21 H 4.179187 2.198811 2.339388 2.925318 1.095082 22 H 4.191850 2.200017 2.925533 2.338968 1.097831 23 H 4.767308 3.500419 4.178818 4.192167 2.200894 16 17 18 19 20 16 C 0.000000 17 H 1.094458 0.000000 18 H 1.092816 1.813043 0.000000 19 H 3.110650 3.846358 3.735904 0.000000 20 H 3.110500 3.846435 3.735559 2.387903 0.000000 21 H 5.383407 5.414983 6.412219 4.395485 3.706506 22 H 4.976034 5.360708 5.863205 3.423563 2.478185 23 H 3.875618 3.958092 4.753230 4.197251 2.496868 21 22 23 21 H 0.000000 22 H 1.756792 0.000000 23 H 2.512115 2.534234 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 -0.631120 0.667387 1.479542 2 6 0 -0.631279 -0.668490 1.479102 3 6 0 -0.730836 -1.291161 0.103286 4 6 0 0.439059 -0.774998 -0.769020 5 6 0 0.439045 0.775163 -0.768747 6 1 0 -0.568995 -1.291224 2.367292 7 1 0 -0.568742 1.289480 2.368182 8 8 0 1.735583 -1.148690 -0.277947 9 8 0 1.735715 1.148759 -0.278140 10 6 0 -0.730565 1.291065 0.104187 11 1 0 -0.709631 2.383586 0.140017 12 6 0 -2.038939 0.777411 -0.565372 13 1 0 -2.903577 1.169798 -0.019827 14 1 0 -2.111377 1.170402 -1.587889 15 6 0 -2.038940 -0.776657 -0.566158 16 6 0 2.341056 0.000060 0.301428 17 1 0 2.192612 0.000147 1.385772 18 1 0 3.400587 -0.000016 0.033765 19 1 0 0.359314 1.194189 -1.777730 20 1 0 0.359804 -1.193714 -1.778176 21 1 0 -2.903825 -1.169590 -0.021381 22 1 0 -2.111030 -1.168566 -1.589116 23 1 0 -0.710401 -2.383721 0.138303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391721 1.1590895 1.0567387 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 674.1565399120 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000041 0.003091 -0.000020 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585295694 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000048698 -0.003888378 -0.001264442 2 6 -0.000035986 0.003888076 -0.001287953 3 6 0.000127146 0.000422276 0.000884915 4 6 -0.005363382 0.002319508 0.001619907 5 6 -0.005331686 -0.002324453 0.001620326 6 1 -0.000088445 -0.001079700 0.000857960 7 1 -0.000091039 0.001079616 0.000853837 8 8 0.003094173 -0.005453411 0.001047492 9 8 0.003082425 0.005450599 0.001050137 10 6 0.000115003 -0.000412979 0.000873507 11 1 0.000090165 -0.000380510 -0.000024947 12 6 0.000727051 -0.001043839 -0.000620217 13 1 -0.000687116 0.000211572 0.000185360 14 1 -0.000555145 0.000227638 0.000033488 15 6 0.000747603 0.001042719 -0.000624283 16 6 0.007208356 0.000006837 -0.008373630 17 1 -0.002027271 0.000000875 0.002521420 18 1 -0.002172599 -0.000001094 0.002014811 19 1 0.001188570 0.000406915 -0.000783900 20 1 0.001192530 -0.000413285 -0.000783777 21 1 -0.000692533 -0.000213103 0.000186244 22 1 -0.000556540 -0.000224315 0.000033871 23 1 0.000077420 0.000378434 -0.000020126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008373630 RMS 0.002236343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005053675 RMS 0.000913696 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= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3590D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00625 0.01177 0.01314 0.01619 Eigenvalues --- 0.01864 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08344 Eigenvalues --- 0.08369 0.08825 0.09285 0.09749 0.10088 Eigenvalues --- 0.11665 0.12083 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23434 0.24214 Eigenvalues --- 0.25527 0.25741 0.27025 0.27414 0.28049 Eigenvalues --- 0.30100 0.32001 0.32907 0.32982 0.33025 Eigenvalues --- 0.33184 0.33194 0.33359 0.33380 0.33837 Eigenvalues --- 0.34373 0.34768 0.35894 0.36216 0.36248 Eigenvalues --- 0.38946 0.39044 0.51780 RFO step: Lambda=-5.04827160D-04 EMin= 3.65834965D-03 Quartic linear search produced a step of 0.16973. Iteration 1 RMS(Cart)= 0.00720868 RMS(Int)= 0.00008125 Iteration 2 RMS(Cart)= 0.00004998 RMS(Int)= 0.00006291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52444 0.00257 -0.00173 0.00619 0.00440 2.52884 R2 2.05326 0.00009 0.00268 -0.00138 0.00129 2.05456 R3 2.85997 -0.00047 -0.00031 -0.00167 -0.00200 2.85796 R4 2.85999 -0.00048 -0.00031 -0.00169 -0.00202 2.85796 R5 2.05325 0.00009 0.00269 -0.00138 0.00130 2.05456 R6 2.92511 -0.00014 -0.00173 0.00079 -0.00091 2.92419 R7 2.94216 -0.00007 0.00081 -0.00105 -0.00025 2.94191 R8 2.06606 0.00038 -0.00442 0.00409 -0.00034 2.06572 R9 2.92938 0.00010 -0.00276 0.00521 0.00245 2.93183 R10 2.71343 -0.00505 -0.00265 -0.01311 -0.01578 2.69765 R11 2.07009 0.00066 -0.00339 0.00443 0.00104 2.07113 R12 2.71334 -0.00504 -0.00265 -0.01306 -0.01573 2.69761 R13 2.92521 -0.00015 -0.00174 0.00072 -0.00100 2.92421 R14 2.07008 0.00066 -0.00340 0.00444 0.00104 2.07112 R15 2.68707 -0.00397 -0.00576 -0.00932 -0.01503 2.67204 R16 2.68703 -0.00396 -0.00575 -0.00929 -0.01500 2.67203 R17 2.06606 0.00038 -0.00444 0.00410 -0.00033 2.06572 R18 2.94215 -0.00008 0.00077 -0.00102 -0.00024 2.94190 R19 2.06939 -0.00052 -0.00300 0.00002 -0.00298 2.06641 R20 2.07460 -0.00015 -0.00158 0.00045 -0.00112 2.07347 R21 2.93676 0.00115 0.00238 0.00267 0.00505 2.94181 R22 2.06940 -0.00053 -0.00302 0.00002 -0.00300 2.06640 R23 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R24 2.06823 0.00224 -0.00151 0.00868 0.00717 2.07540 R25 2.06512 0.00160 -0.00173 0.00658 0.00485 2.06997 A1 2.18074 -0.00140 -0.00410 -0.00867 -0.01278 2.16796 A2 1.99521 -0.00003 -0.00101 0.00277 0.00176 1.99697 A3 2.10723 0.00143 0.00512 0.00590 0.01101 2.11825 A4 1.99515 -0.00002 -0.00100 0.00281 0.00181 1.99697 A5 2.18079 -0.00140 -0.00412 -0.00870 -0.01282 2.16797 A6 2.10724 0.00143 0.00512 0.00589 0.01101 2.11825 A7 1.90221 -0.00003 0.00017 -0.00146 -0.00128 1.90094 A8 1.88619 0.00029 0.00235 0.00010 0.00243 1.88862 A9 1.96146 -0.00001 0.00045 0.00268 0.00311 1.96457 A10 1.85720 -0.00085 0.00112 -0.00788 -0.00678 1.85041 A11 1.91469 0.00035 -0.00215 0.00407 0.00191 1.91660 A12 1.93875 0.00019 -0.00179 0.00180 0.00000 1.93876 A13 1.91065 0.00037 -0.00060 0.00250 0.00188 1.91253 A14 1.98551 0.00005 0.00619 -0.00599 0.00019 1.98570 A15 1.91454 -0.00037 -0.00698 0.00021 -0.00705 1.90749 A16 1.83403 -0.00064 0.00038 -0.00262 -0.00229 1.83173 A17 1.96318 -0.00019 -0.00527 -0.00192 -0.00743 1.95576 A18 1.85554 0.00078 0.00718 0.00761 0.01494 1.87048 A19 1.83407 -0.00065 0.00039 -0.00269 -0.00235 1.83172 A20 1.91069 0.00037 -0.00059 0.00245 0.00184 1.91253 A21 1.96314 -0.00019 -0.00526 -0.00186 -0.00736 1.95578 A22 1.98553 0.00005 0.00622 -0.00595 0.00026 1.98579 A23 1.85555 0.00078 0.00711 0.00764 0.01491 1.87046 A24 1.91446 -0.00037 -0.00699 0.00022 -0.00704 1.90742 A25 1.88976 0.00053 -0.00179 0.00361 0.00187 1.89163 A26 1.88971 0.00053 -0.00180 0.00364 0.00190 1.89160 A27 1.90232 -0.00002 0.00018 -0.00152 -0.00133 1.90100 A28 1.96141 -0.00001 0.00047 0.00272 0.00316 1.96458 A29 1.88607 0.00029 0.00234 0.00016 0.00249 1.88857 A30 1.91458 0.00035 -0.00212 0.00411 0.00197 1.91655 A31 1.85719 -0.00084 0.00113 -0.00788 -0.00677 1.85041 A32 1.93892 0.00019 -0.00185 0.00172 -0.00013 1.93879 A33 1.90823 -0.00025 0.00028 -0.00366 -0.00336 1.90486 A34 1.91548 -0.00019 -0.00178 -0.00208 -0.00387 1.91161 A35 1.90724 0.00017 -0.00182 0.00317 0.00134 1.90858 A36 1.85838 0.00031 0.00088 0.00496 0.00582 1.86421 A37 1.93753 -0.00001 0.00219 -0.00102 0.00116 1.93869 A38 1.93639 -0.00003 0.00033 -0.00148 -0.00116 1.93522 A39 1.90736 0.00017 -0.00184 0.00309 0.00124 1.90860 A40 1.90826 -0.00025 0.00030 -0.00367 -0.00335 1.90490 A41 1.91543 -0.00019 -0.00179 -0.00209 -0.00389 1.91155 A42 1.93753 -0.00001 0.00220 -0.00100 0.00119 1.93872 A43 1.93634 -0.00003 0.00033 -0.00143 -0.00112 1.93522 A44 1.85834 0.00031 0.00087 0.00500 0.00585 1.86419 A45 1.88104 0.00031 0.00444 -0.00029 0.00407 1.88511 A46 1.92410 0.00046 0.00145 0.00395 0.00532 1.92942 A47 1.88913 0.00062 0.00279 0.00622 0.00882 1.89795 A48 1.92413 0.00046 0.00146 0.00396 0.00533 1.92946 A49 1.88912 0.00062 0.00278 0.00619 0.00879 1.89792 A50 1.95429 -0.00239 -0.01193 -0.01931 -0.03121 1.92308 D1 3.13941 0.00003 -0.00039 0.00125 0.00087 3.14028 D2 -0.00007 0.00000 0.00002 -0.00001 0.00001 -0.00006 D3 0.00003 0.00000 -0.00006 0.00014 0.00007 0.00010 D4 -3.13945 -0.00003 0.00035 -0.00112 -0.00078 -3.14023 D5 -0.99744 0.00044 -0.00132 0.00390 0.00258 -0.99486 D6 -3.12360 0.00002 0.00093 -0.00204 -0.00109 -3.12468 D7 1.01400 -0.00041 0.00133 -0.00611 -0.00477 1.00922 D8 2.14626 0.00042 -0.00100 0.00285 0.00184 2.14810 D9 0.02010 0.00000 0.00125 -0.00308 -0.00182 0.01828 D10 -2.12549 -0.00043 0.00164 -0.00715 -0.00551 -2.13100 D11 0.99758 -0.00045 0.00140 -0.00419 -0.00279 0.99479 D12 -1.01387 0.00041 -0.00124 0.00583 0.00458 -1.00929 D13 3.12383 -0.00003 -0.00091 0.00173 0.00080 3.12463 D14 -2.14603 -0.00042 0.00101 -0.00300 -0.00199 -2.14802 D15 2.12570 0.00043 -0.00163 0.00701 0.00538 2.13108 D16 -0.01978 -0.00001 -0.00130 0.00291 0.00160 -0.01818 D17 -0.94795 0.00020 -0.00153 0.00427 0.00276 -0.94519 D18 1.09770 -0.00033 0.00231 -0.00107 0.00126 1.09895 D19 -3.10995 0.00044 0.01070 0.00487 0.01544 -3.09450 D20 1.08213 0.00008 0.00187 -0.00052 0.00139 1.08352 D21 3.12778 -0.00045 0.00571 -0.00585 -0.00011 3.12767 D22 -1.07986 0.00032 0.01410 0.00008 0.01408 -1.06578 D23 -3.10230 0.00000 -0.00080 -0.00075 -0.00153 -3.10382 D24 -1.05665 -0.00052 0.00303 -0.00609 -0.00303 -1.05968 D25 1.01889 0.00024 0.01142 -0.00015 0.01116 1.03005 D26 0.96043 -0.00026 0.00088 -0.00547 -0.00458 0.95585 D27 -1.16349 -0.00020 -0.00087 -0.00387 -0.00472 -1.16820 D28 3.08742 -0.00032 -0.00107 -0.00659 -0.00764 3.07978 D29 -1.08037 0.00006 -0.00102 0.00025 -0.00081 -1.08117 D30 3.07890 0.00012 -0.00277 0.00185 -0.00094 3.07795 D31 1.04662 0.00001 -0.00297 -0.00087 -0.00386 1.04276 D32 3.11968 0.00004 0.00190 -0.00087 0.00100 3.12068 D33 0.99576 0.00010 0.00014 0.00073 0.00086 0.99662 D34 -1.03652 -0.00001 -0.00006 -0.00200 -0.00206 -1.03857 D35 2.13918 -0.00012 0.00725 -0.00745 -0.00022 2.13896 D36 0.00037 0.00000 -0.00004 -0.00010 -0.00014 0.00023 D37 -2.13269 0.00034 0.01340 -0.00085 0.01248 -2.12021 D38 0.00044 0.00000 0.00001 -0.00012 -0.00011 0.00033 D39 -2.13837 0.00012 -0.00728 0.00723 -0.00003 -2.13840 D40 2.01175 0.00046 0.00616 0.00648 0.01259 2.02435 D41 -2.01085 -0.00046 -0.00621 -0.00670 -0.01286 -2.02371 D42 2.13352 -0.00034 -0.01350 0.00065 -0.01278 2.12074 D43 0.00046 0.00000 -0.00006 -0.00010 -0.00016 0.00030 D44 -1.84491 -0.00018 -0.00530 0.00017 -0.00514 -1.85005 D45 0.24471 -0.00012 -0.00244 -0.00186 -0.00424 0.24047 D46 2.32935 -0.00029 -0.00492 -0.00171 -0.00678 2.32257 D47 -0.24544 0.00012 0.00242 0.00206 0.00443 -0.24101 D48 1.84427 0.00018 0.00532 -0.00006 0.00528 1.84955 D49 -2.33006 0.00029 0.00491 0.00188 0.00693 -2.32313 D50 0.94737 -0.00020 0.00158 -0.00406 -0.00249 0.94488 D51 3.10167 0.00000 0.00090 0.00098 0.00186 3.10353 D52 -1.08263 -0.00008 -0.00182 0.00068 -0.00118 -1.08381 D53 -1.09838 0.00033 -0.00230 0.00138 -0.00094 -1.09932 D54 1.05592 0.00053 -0.00298 0.00643 0.00341 1.05933 D55 -3.12838 0.00046 -0.00570 0.00612 0.00038 -3.12800 D56 3.10929 -0.00044 -0.01062 -0.00462 -0.01512 3.09417 D57 -1.01960 -0.00024 -0.01131 0.00043 -0.01077 -1.03037 D58 1.07929 -0.00031 -0.01403 0.00012 -0.01381 1.06548 D59 -0.40863 0.00005 0.00290 0.00313 0.00601 -0.40262 D60 1.69215 0.00108 0.00809 0.01009 0.01824 1.71039 D61 -2.44811 -0.00118 -0.00394 -0.00728 -0.01134 -2.45944 D62 0.40893 -0.00005 -0.00289 -0.00320 -0.00608 0.40285 D63 -1.69184 -0.00108 -0.00808 -0.01016 -0.01830 -1.71014 D64 2.44841 0.00118 0.00395 0.00722 0.01128 2.45969 D65 1.16292 0.00020 0.00087 0.00408 0.00493 1.16784 D66 -3.08792 0.00032 0.00107 0.00677 0.00781 -3.08011 D67 -0.96092 0.00027 -0.00086 0.00564 0.00477 -0.95615 D68 -3.07940 -0.00012 0.00278 -0.00167 0.00113 -3.07827 D69 -1.04705 0.00000 0.00298 0.00102 0.00401 -1.04304 D70 1.07995 -0.00006 0.00105 -0.00011 0.00097 1.08092 D71 -0.99631 -0.00010 -0.00013 -0.00055 -0.00067 -0.99698 D72 1.03604 0.00001 0.00008 0.00213 0.00221 1.03825 D73 -3.12015 -0.00004 -0.00186 0.00100 -0.00082 -3.12097 D74 0.00033 0.00000 -0.00003 -0.00009 -0.00012 0.00021 D75 2.10648 -0.00021 0.00056 -0.00327 -0.00273 2.10375 D76 -2.11401 0.00015 0.00323 0.00140 0.00463 -2.10938 D77 -2.10571 0.00021 -0.00059 0.00304 0.00246 -2.10325 D78 0.00044 0.00000 0.00000 -0.00014 -0.00015 0.00029 D79 2.06313 0.00036 0.00267 0.00453 0.00721 2.07034 D80 2.11468 -0.00015 -0.00326 -0.00155 -0.00481 2.10987 D81 -2.06235 -0.00036 -0.00267 -0.00473 -0.00742 -2.06977 D82 0.00034 0.00000 0.00000 -0.00006 -0.00006 0.00028 Item Value Threshold Converged? Maximum Force 0.005054 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.029725 0.001800 NO RMS Displacement 0.007222 0.001200 NO Predicted change in Energy=-3.550035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621742 -0.668490 1.486981 2 6 0 0.621994 0.669714 1.486416 3 6 0 0.729351 1.294308 0.113238 4 6 0 -0.433434 0.775519 -0.766130 5 6 0 -0.433526 -0.775939 -0.765626 6 1 0 0.553223 1.281456 2.382575 7 1 0 0.552792 -1.279448 2.383661 8 8 0 -1.726451 1.144032 -0.286378 9 8 0 -1.726727 -1.143967 -0.286069 10 6 0 0.729006 -1.294293 0.114348 11 1 0 0.709028 -2.386702 0.148718 12 6 0 2.036938 -0.778833 -0.554387 13 1 0 2.898313 -1.171884 -0.007322 14 1 0 2.104911 -1.170453 -1.577098 15 6 0 2.037056 0.777908 -0.555219 16 6 0 -2.334431 0.000181 0.280464 17 1 0 -2.213500 0.000340 1.372039 18 1 0 -3.397910 0.000251 0.018016 19 1 0 -0.333978 -1.187867 -1.776370 20 1 0 -0.334144 1.186756 -1.777185 21 1 0 2.898637 1.171436 -0.008833 22 1 0 2.104800 1.168422 -1.578372 23 1 0 0.709730 2.386755 0.146683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338204 0.000000 3 C 2.398193 1.512370 0.000000 4 C 2.876642 2.489797 1.547417 0.000000 5 C 2.489855 2.876757 2.531918 1.551458 0.000000 6 H 2.146875 1.087224 2.276198 3.338234 3.888151 7 H 1.087226 2.146875 3.436600 3.888022 3.338317 8 O 3.456016 2.980431 2.492636 1.427535 2.363815 9 O 2.980788 3.456535 3.483813 2.363788 1.427512 10 C 1.512368 2.398196 2.588601 2.531921 1.547425 11 H 2.179637 3.337468 3.681237 3.484509 2.176238 12 C 2.486391 2.874932 2.540359 2.926360 2.479480 13 H 2.769318 3.287000 3.286493 3.933027 3.439905 14 H 3.440979 3.869157 3.290053 3.299646 2.694028 15 C 2.875024 2.486440 1.556791 2.479478 2.926173 16 C 3.262172 3.262368 3.330089 2.304409 2.304367 17 H 2.915330 2.915677 3.452435 2.888132 2.887998 18 H 4.331590 4.331744 4.326422 3.162916 3.162932 19 H 3.439856 3.874308 3.295827 2.210285 1.095991 20 H 3.874330 3.439858 2.171701 1.095995 2.210271 21 H 3.287406 2.769584 2.176190 3.439905 3.932978 22 H 3.869121 3.440981 2.183862 2.693834 3.299120 23 H 3.337463 2.179636 1.093134 2.176266 3.484533 6 7 8 9 10 6 H 0.000000 7 H 2.560904 0.000000 8 O 3.512706 4.265830 0.000000 9 O 4.266440 3.513121 2.287999 0.000000 10 C 3.436602 2.276193 3.483572 2.492701 0.000000 11 H 4.297647 2.499078 4.311257 2.768814 1.093132 12 C 3.882260 3.329479 4.234658 3.790843 1.556789 13 H 4.150895 3.351096 5.179747 4.633517 2.176162 14 H 4.909032 4.255416 4.658554 4.043378 2.183905 15 C 3.329558 3.882367 3.790819 4.234633 2.540341 16 C 3.794612 3.794331 1.413982 1.413980 3.329850 17 H 3.212040 3.211481 2.072581 2.072609 3.451985 18 H 4.779547 4.779325 2.048088 2.048061 4.326263 19 H 4.917469 4.254481 3.097871 2.040263 2.171652 20 H 4.254408 4.917464 2.040306 3.097577 3.296025 21 H 3.351402 4.151367 4.633489 5.179956 3.286684 22 H 4.255499 4.909023 4.043307 4.658089 3.289844 23 H 2.499078 4.297644 2.768912 4.311565 3.681240 11 12 13 14 15 11 H 0.000000 12 C 2.200669 0.000000 13 H 2.508605 1.093497 0.000000 14 H 2.531045 1.097235 1.758887 0.000000 15 C 3.503418 1.556741 2.200827 2.201124 0.000000 16 C 3.870040 4.518043 5.370118 4.952644 4.518090 17 H 3.966819 4.731221 5.422857 5.358809 4.731403 18 H 4.752006 5.520162 6.404448 5.847732 5.520163 19 H 2.496202 2.698480 3.684764 2.447078 3.313198 20 H 4.191289 3.313729 4.375428 3.397860 2.698694 21 H 4.180856 2.200842 2.343321 2.928122 1.093492 22 H 4.191649 2.201125 2.928291 2.338875 1.097238 23 H 4.773457 3.503416 4.180613 4.191858 2.200648 16 17 18 19 20 16 C 0.000000 17 H 1.098253 0.000000 18 H 1.095383 1.798945 0.000000 19 H 3.105453 3.854467 3.744212 0.000000 20 H 3.105323 3.854500 3.743955 2.374623 0.000000 21 H 5.370339 5.423304 6.404599 4.374963 3.684858 22 H 4.952458 5.358830 5.847469 3.396901 2.447103 23 H 3.870472 3.967587 4.752331 4.191107 2.496184 21 22 23 21 H 0.000000 22 H 1.758875 0.000000 23 H 2.508485 2.531081 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 -0.629697 0.668742 1.480843 2 6 0 -0.629879 -0.669462 1.480533 3 6 0 -0.729023 -1.294324 0.106859 4 6 0 0.438952 -0.775643 -0.765667 5 6 0 0.438964 0.775815 -0.765459 6 1 0 -0.566416 -1.281029 2.377202 7 1 0 -0.566120 1.279875 2.377801 8 8 0 1.729107 -1.143998 -0.278151 9 8 0 1.729267 1.144001 -0.278278 10 6 0 -0.728815 1.294277 0.107476 11 1 0 -0.709097 2.386694 0.141755 12 6 0 -2.032715 0.778622 -0.568939 13 1 0 -2.897353 1.171734 -0.027090 14 1 0 -2.094615 1.170044 -1.592111 15 6 0 -2.032750 -0.778118 -0.569474 16 6 0 2.333644 -0.000007 0.292083 17 1 0 2.206213 0.000036 1.382918 18 1 0 3.398666 -0.000074 0.035973 19 1 0 0.345417 1.187545 -1.776856 20 1 0 0.345707 -1.187078 -1.777216 21 1 0 -2.897550 -1.171587 -0.028154 22 1 0 -2.094379 -1.168831 -1.592938 23 1 0 -0.709547 -2.386763 0.140629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388272 1.1641873 1.0614330 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 675.1303879611 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000116 -0.000001 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670632 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000159009 -0.001022478 -0.000224241 2 6 0.000150697 0.001021787 -0.000228568 3 6 0.000292816 -0.000617723 0.000757949 4 6 -0.001302247 0.001197212 0.000418104 5 6 -0.001294548 -0.001192748 0.000414991 6 1 -0.000026178 -0.000409474 -0.000179699 7 1 -0.000026932 0.000409598 -0.000180092 8 8 0.001066187 -0.000983968 -0.000155004 9 8 0.001061010 0.000980856 -0.000145623 10 6 0.000284186 0.000618079 0.000755882 11 1 -0.000005917 -0.000482401 0.000035279 12 6 -0.000018746 0.000311477 -0.000025800 13 1 0.000457457 0.000082907 0.000172895 14 1 0.000015535 0.000055817 -0.000164839 15 6 -0.000022919 -0.000309520 -0.000030496 16 6 -0.000245016 0.000000143 -0.000770980 17 1 -0.000109372 -0.000001307 0.000757697 18 1 -0.000700077 0.000000048 -0.000117543 19 1 -0.000102908 -0.000152299 -0.000569252 20 1 -0.000099704 0.000153914 -0.000566855 21 1 0.000459571 -0.000083104 0.000176297 22 1 0.000017782 -0.000057441 -0.000164133 23 1 -0.000009688 0.000480626 0.000034031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302247 RMS 0.000527577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840140 RMS 0.000254572 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= -3.75D-04 DEPred=-3.55D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 8.4853D-01 2.5730D-01 Trust test= 1.06D+00 RLast= 8.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01270 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08305 Eigenvalues --- 0.08389 0.08821 0.09079 0.09866 0.10130 Eigenvalues --- 0.11743 0.12150 0.12375 0.14939 0.16000 Eigenvalues --- 0.16846 0.18518 0.20505 0.23417 0.24222 Eigenvalues --- 0.25538 0.25594 0.27289 0.27647 0.28064 Eigenvalues --- 0.30085 0.32572 0.32907 0.33025 0.33096 Eigenvalues --- 0.33182 0.33194 0.33357 0.33380 0.33837 Eigenvalues --- 0.34076 0.35484 0.35887 0.36216 0.36464 Eigenvalues --- 0.37844 0.39055 0.51527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20963721D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07305 -0.07305 Iteration 1 RMS(Cart)= 0.00574199 RMS(Int)= 0.00002390 Iteration 2 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52884 0.00034 0.00032 0.00049 0.00081 2.52965 R2 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05373 R3 2.85796 -0.00049 -0.00015 -0.00168 -0.00183 2.85613 R4 2.85796 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R5 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R6 2.92419 0.00084 -0.00007 0.00328 0.00321 2.92740 R7 2.94191 0.00045 -0.00002 0.00166 0.00165 2.94355 R8 2.06572 0.00048 -0.00002 0.00125 0.00122 2.06695 R9 2.93183 0.00064 0.00018 0.00272 0.00290 2.93473 R10 2.69765 -0.00073 -0.00115 -0.00207 -0.00323 2.69442 R11 2.07113 0.00057 0.00008 0.00159 0.00167 2.07280 R12 2.69761 -0.00073 -0.00115 -0.00205 -0.00320 2.69440 R13 2.92421 0.00084 -0.00007 0.00328 0.00321 2.92742 R14 2.07112 0.00057 0.00008 0.00160 0.00167 2.07280 R15 2.67204 -0.00005 -0.00110 -0.00044 -0.00154 2.67050 R16 2.67203 -0.00006 -0.00110 -0.00045 -0.00154 2.67049 R17 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R18 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R19 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R20 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.94181 -0.00027 0.00037 -0.00131 -0.00093 2.94088 R22 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R23 2.07348 0.00013 -0.00008 0.00033 0.00025 2.07372 R24 2.07540 0.00074 0.00052 0.00218 0.00271 2.07810 R25 2.06997 0.00071 0.00035 0.00206 0.00242 2.07239 A1 2.16796 -0.00028 -0.00093 -0.00191 -0.00285 2.16512 A2 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A3 2.11825 0.00021 0.00080 0.00182 0.00262 2.12087 A4 1.99697 0.00007 0.00013 0.00010 0.00024 1.99720 A5 2.16797 -0.00028 -0.00094 -0.00192 -0.00285 2.16511 A6 2.11825 0.00021 0.00080 0.00182 0.00262 2.12087 A7 1.90094 0.00010 -0.00009 0.00042 0.00033 1.90127 A8 1.88862 -0.00017 0.00018 -0.00058 -0.00040 1.88822 A9 1.96457 0.00001 0.00023 -0.00035 -0.00013 1.96445 A10 1.85041 0.00011 -0.00050 0.00115 0.00065 1.85107 A11 1.91660 -0.00010 0.00014 -0.00035 -0.00021 1.91639 A12 1.93876 0.00006 0.00000 -0.00019 -0.00019 1.93857 A13 1.91253 -0.00016 0.00014 -0.00096 -0.00082 1.91171 A14 1.98570 0.00044 0.00001 0.00322 0.00324 1.98894 A15 1.90749 0.00001 -0.00051 0.00028 -0.00024 1.90725 A16 1.83173 -0.00025 -0.00017 -0.00080 -0.00098 1.83075 A17 1.95576 0.00007 -0.00054 -0.00082 -0.00136 1.95440 A18 1.87048 -0.00010 0.00109 -0.00095 0.00015 1.87063 A19 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83075 A20 1.91253 -0.00016 0.00013 -0.00096 -0.00083 1.91170 A21 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A22 1.98579 0.00044 0.00002 0.00321 0.00323 1.98902 A23 1.87046 -0.00010 0.00109 -0.00096 0.00013 1.87059 A24 1.90742 0.00001 -0.00051 0.00031 -0.00022 1.90720 A25 1.89163 0.00062 0.00014 0.00437 0.00447 1.89610 A26 1.89160 0.00062 0.00014 0.00437 0.00448 1.89608 A27 1.90100 0.00010 -0.00010 0.00043 0.00033 1.90133 A28 1.96458 0.00001 0.00023 -0.00035 -0.00012 1.96445 A29 1.88857 -0.00017 0.00018 -0.00058 -0.00040 1.88817 A30 1.91655 -0.00010 0.00014 -0.00032 -0.00017 1.91638 A31 1.85041 0.00011 -0.00049 0.00114 0.00065 1.85106 A32 1.93879 0.00006 -0.00001 -0.00022 -0.00023 1.93856 A33 1.90486 0.00016 -0.00025 0.00208 0.00183 1.90670 A34 1.91161 0.00000 -0.00028 0.00043 0.00015 1.91176 A35 1.90858 0.00005 0.00010 -0.00003 0.00007 1.90865 A36 1.86421 0.00004 0.00043 0.00049 0.00092 1.86512 A37 1.93869 -0.00022 0.00008 -0.00195 -0.00187 1.93683 A38 1.93522 -0.00003 -0.00009 -0.00094 -0.00103 1.93420 A39 1.90860 0.00005 0.00009 -0.00004 0.00005 1.90865 A40 1.90490 0.00016 -0.00025 0.00208 0.00183 1.90673 A41 1.91155 0.00001 -0.00028 0.00046 0.00017 1.91172 A42 1.93872 -0.00022 0.00009 -0.00196 -0.00188 1.93684 A43 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A44 1.86419 0.00004 0.00043 0.00050 0.00092 1.86511 A45 1.88511 -0.00062 0.00030 -0.00112 -0.00085 1.88426 A46 1.92942 0.00011 0.00039 0.00008 0.00048 1.92989 A47 1.89795 0.00027 0.00064 0.00134 0.00199 1.89994 A48 1.92946 0.00011 0.00039 0.00006 0.00046 1.92992 A49 1.89792 0.00027 0.00064 0.00134 0.00198 1.89990 A50 1.92308 -0.00013 -0.00228 -0.00165 -0.00393 1.91915 D1 3.14028 -0.00001 0.00006 0.00134 0.00140 -3.14151 D2 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D3 0.00010 0.00000 0.00001 -0.00012 -0.00011 -0.00001 D4 -3.14023 0.00001 -0.00006 -0.00140 -0.00146 3.14150 D5 -0.99486 -0.00008 0.00019 -0.00079 -0.00060 -0.99546 D6 -3.12468 -0.00003 -0.00008 -0.00045 -0.00053 -3.12522 D7 1.00922 0.00001 -0.00035 0.00047 0.00012 1.00935 D8 2.14810 -0.00007 0.00013 -0.00219 -0.00206 2.14604 D9 0.01828 -0.00003 -0.00013 -0.00186 -0.00199 0.01629 D10 -2.13100 0.00002 -0.00040 -0.00093 -0.00134 -2.13233 D11 0.99479 0.00008 -0.00020 0.00093 0.00072 0.99552 D12 -1.00929 -0.00001 0.00033 -0.00034 -0.00001 -1.00930 D13 3.12463 0.00003 0.00006 0.00055 0.00061 3.12523 D14 -2.14802 0.00007 -0.00015 0.00217 0.00203 -2.14599 D15 2.13108 -0.00002 0.00039 0.00090 0.00130 2.13238 D16 -0.01818 0.00002 0.00012 0.00179 0.00191 -0.01627 D17 -0.94519 0.00005 0.00020 -0.00018 0.00002 -0.94517 D18 1.09895 -0.00010 0.00009 0.00018 0.00026 1.09922 D19 -3.09450 0.00006 0.00113 0.00128 0.00241 -3.09210 D20 1.08352 -0.00004 0.00010 -0.00005 0.00006 1.08358 D21 3.12767 -0.00019 -0.00001 0.00031 0.00030 3.12797 D22 -1.06578 -0.00003 0.00103 0.00141 0.00244 -1.06334 D23 -3.10382 0.00004 -0.00011 0.00021 0.00010 -3.10373 D24 -1.05968 -0.00012 -0.00022 0.00057 0.00034 -1.05934 D25 1.03005 0.00005 0.00082 0.00167 0.00248 1.03253 D26 0.95585 -0.00001 -0.00033 0.00035 0.00001 0.95586 D27 -1.16820 0.00012 -0.00034 0.00148 0.00114 -1.16707 D28 3.07978 -0.00001 -0.00056 -0.00056 -0.00112 3.07866 D29 -1.08117 -0.00010 -0.00006 -0.00045 -0.00051 -1.08169 D30 3.07795 0.00004 -0.00007 0.00068 0.00061 3.07857 D31 1.04276 -0.00010 -0.00028 -0.00136 -0.00164 1.04112 D32 3.12068 -0.00008 0.00007 -0.00062 -0.00055 3.12013 D33 0.99662 0.00006 0.00006 0.00052 0.00058 0.99720 D34 -1.03857 -0.00008 -0.00015 -0.00153 -0.00168 -1.04025 D35 2.13896 0.00029 -0.00002 0.00274 0.00273 2.14169 D36 0.00023 0.00000 -0.00001 -0.00010 -0.00011 0.00012 D37 -2.12021 0.00005 0.00091 0.00074 0.00165 -2.11857 D38 0.00033 0.00000 -0.00001 -0.00011 -0.00011 0.00022 D39 -2.13840 -0.00029 0.00000 -0.00294 -0.00295 -2.14135 D40 2.02435 -0.00024 0.00092 -0.00211 -0.00119 2.02315 D41 -2.02371 0.00023 -0.00094 0.00189 0.00095 -2.02276 D42 2.12074 -0.00005 -0.00093 -0.00095 -0.00188 2.11886 D43 0.00030 0.00000 -0.00001 -0.00012 -0.00013 0.00017 D44 -1.85005 0.00005 -0.00038 -0.00735 -0.00773 -1.85778 D45 0.24047 -0.00007 -0.00031 -0.00726 -0.00758 0.23289 D46 2.32257 -0.00017 -0.00050 -0.00906 -0.00956 2.31301 D47 -0.24101 0.00007 0.00032 0.00743 0.00776 -0.23325 D48 1.84955 -0.00005 0.00039 0.00752 0.00792 1.85746 D49 -2.32313 0.00017 0.00051 0.00924 0.00976 -2.31336 D50 0.94488 -0.00005 -0.00018 0.00029 0.00011 0.94499 D51 3.10353 -0.00004 0.00014 -0.00007 0.00006 3.10359 D52 -1.08381 0.00004 -0.00009 0.00016 0.00007 -1.08374 D53 -1.09932 0.00010 -0.00007 -0.00007 -0.00013 -1.09945 D54 1.05933 0.00012 0.00025 -0.00044 -0.00018 1.05915 D55 -3.12800 0.00019 0.00003 -0.00020 -0.00017 -3.12817 D56 3.09417 -0.00007 -0.00110 -0.00117 -0.00227 3.09189 D57 -1.03037 -0.00005 -0.00079 -0.00153 -0.00232 -1.03269 D58 1.06548 0.00003 -0.00101 -0.00130 -0.00231 1.06317 D59 -0.40262 0.00028 0.00044 0.01294 0.01338 -0.38924 D60 1.71039 0.00008 0.00133 0.01236 0.01369 1.72408 D61 -2.45944 0.00016 -0.00083 0.01123 0.01040 -2.44904 D62 0.40285 -0.00028 -0.00044 -0.01302 -0.01346 0.38939 D63 -1.71014 -0.00009 -0.00134 -0.01244 -0.01378 -1.72392 D64 2.45969 -0.00016 0.00082 -0.01130 -0.01048 2.44922 D65 1.16784 -0.00012 0.00036 -0.00133 -0.00097 1.16687 D66 -3.08011 0.00001 0.00057 0.00069 0.00126 -3.07885 D67 -0.95615 0.00001 0.00035 -0.00022 0.00013 -0.95602 D68 -3.07827 -0.00004 0.00008 -0.00053 -0.00045 -3.07872 D69 -1.04304 0.00010 0.00029 0.00149 0.00178 -1.04126 D70 1.08092 0.00010 0.00007 0.00058 0.00065 1.08157 D71 -0.99698 -0.00006 -0.00005 -0.00034 -0.00039 -0.99737 D72 1.03825 0.00008 0.00016 0.00168 0.00184 1.04009 D73 -3.12097 0.00008 -0.00006 0.00077 0.00071 -3.12026 D74 0.00021 0.00000 -0.00001 -0.00011 -0.00011 0.00010 D75 2.10375 0.00009 -0.00020 0.00121 0.00101 2.10476 D76 -2.10938 -0.00002 0.00034 -0.00004 0.00029 -2.10909 D77 -2.10325 -0.00009 0.00018 -0.00144 -0.00126 -2.10451 D78 0.00029 0.00000 -0.00001 -0.00012 -0.00013 0.00016 D79 2.07034 -0.00011 0.00053 -0.00138 -0.00085 2.06949 D80 2.10987 0.00002 -0.00035 -0.00019 -0.00054 2.10934 D81 -2.06977 0.00011 -0.00054 0.00113 0.00058 -2.06919 D82 0.00028 0.00000 0.00000 -0.00013 -0.00013 0.00015 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045223 0.001800 NO RMS Displacement 0.005741 0.001200 NO Predicted change in Energy=-3.076421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627992 -0.668725 1.488352 2 6 0 0.628138 0.669907 1.487780 3 6 0 0.731775 1.294425 0.115353 4 6 0 -0.434969 0.776250 -0.762122 5 6 0 -0.435086 -0.776741 -0.761548 6 1 0 0.560355 1.278834 2.385396 7 1 0 0.560082 -1.276874 2.386486 8 8 0 -1.726859 1.143019 -0.283075 9 8 0 -1.727126 -1.142958 -0.282514 10 6 0 0.731482 -1.294436 0.116455 11 1 0 0.712176 -2.387492 0.151330 12 6 0 2.038501 -0.778566 -0.555763 13 1 0 2.902816 -1.169932 -0.011156 14 1 0 2.103598 -1.169121 -1.579208 15 6 0 2.038639 0.777680 -0.556504 16 6 0 -2.342699 0.000237 0.275350 17 1 0 -2.237432 0.000509 1.369984 18 1 0 -3.404591 0.000267 0.001393 19 1 0 -0.336428 -1.187656 -1.773750 20 1 0 -0.336425 1.186390 -1.774652 21 1 0 2.903102 1.169426 -0.012408 22 1 0 2.103652 1.167245 -1.580334 23 1 0 0.712723 2.387515 0.149307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338633 0.000000 3 C 2.397887 1.511397 0.000000 4 C 2.877929 2.490696 1.549116 0.000000 5 C 2.490754 2.877971 2.533821 1.552991 0.000000 6 H 2.145285 1.086784 2.276559 3.339181 3.888386 7 H 1.086784 2.145288 3.434982 3.888339 3.339253 8 O 3.459147 2.984254 2.495305 1.425828 2.362857 9 O 2.984535 3.459435 3.485015 2.362848 1.425818 10 C 1.511398 2.397885 2.588861 2.533820 1.549122 11 H 2.179191 3.337792 3.682145 3.487062 2.178090 12 C 2.485962 2.874589 2.540713 2.928838 2.482133 13 H 2.770299 3.287245 3.286713 3.936037 3.443730 14 H 3.440601 3.868517 3.289756 3.300973 2.695820 15 C 2.874622 2.486005 1.557662 2.482140 2.928751 16 C 3.277787 3.277853 3.339597 2.306074 2.306044 17 H 2.944917 2.945074 3.473400 2.897675 2.897585 18 H 4.349750 4.349790 4.335592 3.162872 3.162876 19 H 3.441033 3.875372 3.297043 2.211340 1.096876 20 H 3.875403 3.441017 2.173670 1.096878 2.211334 21 H 3.287432 2.770477 2.178672 3.443745 3.936023 22 H 3.868488 3.440612 2.184851 2.695727 3.300709 23 H 3.337787 2.179183 1.093782 2.178090 3.487067 6 7 8 9 10 6 H 0.000000 7 H 2.555708 0.000000 8 O 3.517176 4.267615 0.000000 9 O 4.267949 3.517502 2.285977 0.000000 10 C 3.434980 2.276560 3.484860 2.495371 0.000000 11 H 4.296050 2.500506 4.313016 2.772595 1.093783 12 C 3.881780 3.330295 4.236128 3.793072 1.557658 13 H 4.150547 3.353883 5.182429 4.637966 2.178641 14 H 4.908377 4.256851 4.658149 4.044323 2.184875 15 C 3.330353 3.881818 3.793047 4.236143 2.540708 16 C 3.809833 3.809730 1.413170 1.413165 3.339463 17 H 3.239257 3.238991 2.073311 2.073325 3.473134 18 H 4.799896 4.799832 2.049778 2.049745 4.335504 19 H 4.917955 4.256672 3.096361 2.039564 2.173640 20 H 4.256613 4.917973 2.039605 3.096189 3.297151 21 H 3.354086 4.150761 4.637941 5.182575 3.286815 22 H 4.256904 4.908359 4.044290 4.657921 3.289653 23 H 2.500496 4.296046 2.772595 4.313186 3.682145 11 12 13 14 15 11 H 0.000000 12 C 2.201763 0.000000 13 H 2.511525 1.093985 0.000000 14 H 2.532833 1.097366 1.759982 0.000000 15 C 3.504119 1.556246 2.199409 2.200041 0.000000 16 C 3.879290 4.526830 5.382082 4.957453 4.526866 17 H 3.985957 4.753847 5.449736 5.376831 4.753960 18 H 4.761475 5.526686 6.415053 5.848582 5.526697 19 H 2.499022 2.700211 3.687785 2.447839 3.314390 20 H 4.193042 3.314666 4.376625 3.397108 2.700344 21 H 4.180745 2.199418 2.339358 2.926239 1.093984 22 H 4.191780 2.200039 2.926325 2.336367 1.097368 23 H 4.775007 3.504122 4.180632 4.191892 2.201769 16 17 18 19 20 16 C 0.000000 17 H 1.099684 0.000000 18 H 1.096662 1.798695 0.000000 19 H 3.104033 3.861167 3.738438 0.000000 20 H 3.103965 3.861202 3.738298 2.374045 0.000000 21 H 5.382214 5.449996 6.415147 4.376382 3.687862 22 H 4.957368 5.376863 5.848456 3.396610 2.447876 23 H 3.879509 3.986385 4.761629 4.192936 2.499006 21 22 23 21 H 0.000000 22 H 1.759977 0.000000 23 H 2.511503 2.532864 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 -0.636714 0.669092 1.480562 2 6 0 -0.636770 -0.669541 1.480359 3 6 0 -0.731041 -1.294445 0.107432 4 6 0 0.441604 -0.776435 -0.762240 5 6 0 0.441617 0.776556 -0.762095 6 1 0 -0.575047 -1.278215 2.378583 7 1 0 -0.574946 1.277492 2.378968 8 8 0 1.730233 -1.142986 -0.274326 9 8 0 1.730349 1.142991 -0.274396 10 6 0 -0.730922 1.294416 0.107820 11 1 0 -0.711924 2.387483 0.142522 12 6 0 -2.033311 0.778273 -0.573118 13 1 0 -2.901331 1.169733 -0.034505 14 1 0 -2.091479 1.168542 -1.597091 15 6 0 -2.033344 -0.777973 -0.573430 16 6 0 2.342192 -0.000009 0.287953 17 1 0 2.229491 0.000015 1.381847 18 1 0 3.405921 -0.000044 0.021217 19 1 0 0.349811 1.187185 -1.775057 20 1 0 0.349967 -1.186861 -1.775302 21 1 0 -2.901458 -1.169625 -0.035111 22 1 0 -2.091374 -1.167825 -1.597571 23 1 0 -0.712150 -2.387524 0.141818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401152 1.1612119 1.0588883 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 674.8125785674 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000681 -0.000008 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701075 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000133351 -0.000140496 -0.000074917 2 6 -0.000126035 0.000140081 -0.000073085 3 6 0.000093991 0.000001667 0.000341301 4 6 -0.000250163 0.000269550 -0.000240740 5 6 -0.000245913 -0.000269907 -0.000245133 6 1 0.000003315 -0.000024597 -0.000075911 7 1 0.000002657 0.000024743 -0.000075773 8 8 0.000520083 0.000190191 0.000153877 9 8 0.000522234 -0.000190978 0.000160776 10 6 0.000093494 -0.000003116 0.000341798 11 1 0.000005111 -0.000089921 -0.000029264 12 6 -0.000247306 0.000135592 -0.000056901 13 1 0.000018813 -0.000070295 0.000043391 14 1 0.000037358 -0.000047022 -0.000024319 15 6 -0.000251794 -0.000134303 -0.000058817 16 6 -0.000247584 -0.000000340 0.000266360 17 1 0.000109447 -0.000000331 0.000057180 18 1 0.000060841 0.000001362 -0.000268120 19 1 -0.000013565 -0.000033401 -0.000067158 20 1 -0.000013678 0.000034840 -0.000066032 21 1 0.000018390 0.000070237 0.000045362 22 1 0.000038663 0.000046423 -0.000023750 23 1 0.000004990 0.000090021 -0.000030125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522234 RMS 0.000163427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383539 RMS 0.000087594 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= -3.04D-05 DEPred=-3.08D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2459D-01 Trust test= 9.90D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01052 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04606 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05550 0.06534 0.06857 Eigenvalues --- 0.07467 0.07565 0.07737 0.07812 0.08227 Eigenvalues --- 0.08376 0.08840 0.09667 0.10131 0.10212 Eigenvalues --- 0.11745 0.12148 0.12399 0.15065 0.16000 Eigenvalues --- 0.16865 0.18519 0.21720 0.23576 0.24231 Eigenvalues --- 0.25345 0.25538 0.27283 0.28066 0.28750 Eigenvalues --- 0.29825 0.32496 0.32907 0.33025 0.33093 Eigenvalues --- 0.33189 0.33196 0.33348 0.33380 0.33756 Eigenvalues --- 0.33922 0.34903 0.35906 0.36216 0.36245 Eigenvalues --- 0.37194 0.39082 0.51364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.95945862D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98417 0.03506 -0.01922 Iteration 1 RMS(Cart)= 0.00124765 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R2 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R3 2.85613 -0.00012 -0.00001 -0.00064 -0.00064 2.85548 R4 2.85613 -0.00012 -0.00001 -0.00063 -0.00064 2.85548 R5 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.92740 -0.00010 -0.00007 0.00027 0.00020 2.92760 R7 2.94355 -0.00012 -0.00003 -0.00026 -0.00029 2.94326 R8 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R9 2.93473 0.00025 0.00000 0.00178 0.00178 2.93651 R10 2.69442 -0.00038 -0.00025 -0.00112 -0.00137 2.69305 R11 2.07280 0.00007 -0.00001 0.00036 0.00035 2.07315 R12 2.69440 -0.00038 -0.00025 -0.00111 -0.00136 2.69304 R13 2.92742 -0.00010 -0.00007 0.00026 0.00019 2.92761 R14 2.07280 0.00007 -0.00001 0.00036 0.00036 2.07315 R15 2.67050 0.00021 -0.00026 0.00042 0.00015 2.67066 R16 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 R17 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R18 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R19 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R22 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06757 R23 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R24 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R25 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 A1 2.16512 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A2 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A3 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A5 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A6 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A7 1.90127 -0.00006 -0.00003 -0.00081 -0.00084 1.90043 A8 1.88822 0.00005 0.00005 0.00069 0.00074 1.88895 A9 1.96445 0.00001 0.00006 0.00028 0.00034 1.96479 A10 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A11 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A12 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A13 1.91171 0.00000 0.00005 -0.00023 -0.00018 1.91152 A14 1.98894 -0.00023 -0.00005 -0.00201 -0.00205 1.98688 A15 1.90725 0.00009 -0.00013 0.00091 0.00077 1.90802 A16 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83078 A17 1.95440 -0.00002 -0.00012 0.00062 0.00049 1.95489 A18 1.87063 0.00007 0.00028 0.00064 0.00092 1.87155 A19 1.83075 0.00008 -0.00003 0.00005 0.00002 1.83078 A20 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A21 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A22 1.98902 -0.00023 -0.00005 -0.00204 -0.00208 1.98694 A23 1.87059 0.00008 0.00028 0.00065 0.00094 1.87153 A24 1.90720 0.00009 -0.00013 0.00093 0.00079 1.90799 A25 1.89610 -0.00012 -0.00003 0.00092 0.00088 1.89699 A26 1.89608 -0.00012 -0.00003 0.00093 0.00089 1.89697 A27 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A28 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A29 1.88817 0.00005 0.00005 0.00071 0.00076 1.88893 A30 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A31 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A32 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A33 1.90670 -0.00006 -0.00009 -0.00029 -0.00039 1.90631 A34 1.91176 0.00000 -0.00008 0.00022 0.00015 1.91190 A35 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A36 1.86512 -0.00001 0.00010 -0.00026 -0.00017 1.86496 A37 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A38 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A39 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A40 1.90673 -0.00006 -0.00009 -0.00031 -0.00040 1.90633 A41 1.91172 0.00000 -0.00008 0.00025 0.00017 1.91189 A42 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A43 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A44 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A45 1.88426 0.00009 0.00009 0.00052 0.00060 1.88487 A46 1.92989 -0.00005 0.00009 -0.00012 -0.00003 1.92986 A47 1.89994 -0.00009 0.00014 -0.00087 -0.00073 1.89921 A48 1.92992 -0.00005 0.00010 -0.00013 -0.00003 1.92988 A49 1.89990 -0.00009 0.00014 -0.00085 -0.00071 1.89919 A50 1.91915 0.00019 -0.00054 0.00141 0.00087 1.92002 D1 -3.14151 -0.00004 -0.00001 -0.00001 -0.00002 -3.14153 D2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D4 3.14150 0.00004 0.00001 0.00004 0.00005 3.14154 D5 -0.99546 -0.00003 0.00006 -0.00082 -0.00076 -0.99623 D6 -3.12522 -0.00002 -0.00001 -0.00029 -0.00030 -3.12552 D7 1.00935 -0.00010 -0.00009 -0.00095 -0.00104 1.00830 D8 2.14604 0.00000 0.00007 -0.00079 -0.00072 2.14532 D9 0.01629 0.00002 0.00000 -0.00026 -0.00026 0.01603 D10 -2.13233 -0.00006 -0.00008 -0.00091 -0.00100 -2.13333 D11 0.99552 0.00003 -0.00007 0.00077 0.00070 0.99622 D12 -1.00930 0.00010 0.00009 0.00089 0.00098 -1.00832 D13 3.12523 0.00001 0.00001 0.00025 0.00025 3.12549 D14 -2.14599 0.00000 -0.00007 0.00076 0.00069 -2.14530 D15 2.13238 0.00006 0.00008 0.00088 0.00097 2.13335 D16 -0.01627 -0.00002 0.00000 0.00024 0.00024 -0.01603 D17 -0.94517 -0.00001 0.00005 -0.00045 -0.00039 -0.94557 D18 1.09922 -0.00005 0.00002 -0.00179 -0.00177 1.09745 D19 -3.09210 -0.00004 0.00026 -0.00165 -0.00139 -3.09349 D20 1.08358 -0.00001 0.00003 -0.00007 -0.00005 1.08353 D21 3.12797 -0.00005 -0.00001 -0.00142 -0.00142 3.12655 D22 -1.06334 -0.00004 0.00023 -0.00128 -0.00105 -1.06439 D23 -3.10373 0.00000 -0.00003 -0.00019 -0.00022 -3.10395 D24 -1.05934 -0.00004 -0.00006 -0.00154 -0.00160 -1.06094 D25 1.03253 -0.00003 0.00018 -0.00140 -0.00122 1.03131 D26 0.95586 -0.00009 -0.00009 -0.00081 -0.00090 0.95496 D27 -1.16707 -0.00008 -0.00011 -0.00061 -0.00072 -1.16778 D28 3.07866 -0.00003 -0.00013 -0.00026 -0.00039 3.07828 D29 -1.08169 -0.00002 -0.00001 -0.00018 -0.00019 -1.08187 D30 3.07857 0.00000 -0.00003 0.00003 0.00000 3.07857 D31 1.04112 0.00004 -0.00005 0.00037 0.00032 1.04144 D32 3.12013 -0.00002 0.00003 0.00000 0.00002 3.12016 D33 0.99720 0.00000 0.00001 0.00020 0.00021 0.99741 D34 -1.04025 0.00004 -0.00001 0.00055 0.00054 -1.03972 D35 2.14169 -0.00023 -0.00005 -0.00256 -0.00261 2.13908 D36 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D37 -2.11857 -0.00010 0.00021 -0.00145 -0.00124 -2.11980 D38 0.00022 0.00000 0.00000 -0.00007 -0.00007 0.00014 D39 -2.14135 0.00023 0.00005 0.00245 0.00250 -2.13885 D40 2.02315 0.00013 0.00026 0.00104 0.00130 2.02445 D41 -2.02276 -0.00013 -0.00026 -0.00116 -0.00143 -2.02419 D42 2.11886 0.00010 -0.00022 0.00136 0.00114 2.12000 D43 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00012 D44 -1.85778 0.00004 0.00002 -0.00181 -0.00179 -1.85957 D45 0.23289 -0.00004 0.00004 -0.00319 -0.00315 0.22974 D46 2.31301 0.00002 0.00002 -0.00215 -0.00213 2.31089 D47 -0.23325 0.00004 -0.00004 0.00331 0.00327 -0.22998 D48 1.85746 -0.00004 -0.00002 0.00191 0.00189 1.85935 D49 -2.31336 -0.00001 -0.00002 0.00226 0.00224 -2.31112 D50 0.94499 0.00001 -0.00005 0.00051 0.00046 0.94544 D51 3.10359 0.00000 0.00003 0.00023 0.00027 3.10386 D52 -1.08374 0.00001 -0.00002 0.00012 0.00009 -1.08364 D53 -1.09945 0.00005 -0.00002 0.00187 0.00186 -1.09759 D54 1.05915 0.00004 0.00007 0.00160 0.00167 1.06082 D55 -3.12817 0.00005 0.00001 0.00149 0.00150 -3.12668 D56 3.09189 0.00004 -0.00025 0.00172 0.00146 3.09336 D57 -1.03269 0.00003 -0.00017 0.00144 0.00127 -1.03142 D58 1.06317 0.00004 -0.00023 0.00133 0.00110 1.06427 D59 -0.38924 0.00005 -0.00010 0.00545 0.00535 -0.38389 D60 1.72408 0.00001 0.00013 0.00554 0.00568 1.72976 D61 -2.44904 0.00016 -0.00038 0.00665 0.00627 -2.44277 D62 0.38939 -0.00005 0.00010 -0.00550 -0.00540 0.38399 D63 -1.72392 -0.00001 -0.00013 -0.00560 -0.00573 -1.72965 D64 2.44922 -0.00016 0.00038 -0.00671 -0.00633 2.44289 D65 1.16687 0.00008 0.00011 0.00069 0.00080 1.16768 D66 -3.07885 0.00003 0.00013 0.00034 0.00047 -3.07838 D67 -0.95602 0.00009 0.00009 0.00087 0.00096 -0.95506 D68 -3.07872 0.00000 0.00003 0.00004 0.00007 -3.07865 D69 -1.04126 -0.00004 0.00005 -0.00031 -0.00026 -1.04152 D70 1.08157 0.00002 0.00001 0.00022 0.00023 1.08180 D71 -0.99737 0.00000 -0.00001 -0.00012 -0.00013 -0.99750 D72 1.04009 -0.00004 0.00001 -0.00048 -0.00047 1.03963 D73 -3.12026 0.00002 -0.00003 0.00005 0.00003 -3.12024 D74 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00006 D75 2.10476 -0.00005 -0.00007 -0.00035 -0.00042 2.10434 D76 -2.10909 -0.00004 0.00008 -0.00061 -0.00053 -2.10962 D77 -2.10451 0.00005 0.00007 0.00026 0.00032 -2.10419 D78 0.00016 0.00000 0.00000 -0.00006 -0.00007 0.00009 D79 2.06949 0.00001 0.00015 -0.00032 -0.00017 2.06932 D80 2.10934 0.00004 -0.00008 0.00052 0.00043 2.10977 D81 -2.06919 -0.00001 -0.00015 0.00020 0.00004 -2.06914 D82 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00009 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005814 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-4.964003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627061 -0.668804 1.487680 2 6 0 0.627217 0.669965 1.487113 3 6 0 0.732197 1.294654 0.115241 4 6 0 -0.434758 0.776702 -0.762272 5 6 0 -0.434877 -0.777230 -0.761675 6 1 0 0.558542 1.278425 2.384812 7 1 0 0.558250 -1.276490 2.385893 8 8 0 -1.724733 1.143330 -0.280130 9 8 0 -1.724975 -1.143281 -0.279438 10 6 0 0.731926 -1.294678 0.116338 11 1 0 0.712892 -2.387913 0.151098 12 6 0 2.038505 -0.778494 -0.556152 13 1 0 2.902912 -1.169864 -0.011436 14 1 0 2.103764 -1.169260 -1.579576 15 6 0 2.038641 0.777632 -0.556862 16 6 0 -2.341868 0.000256 0.276472 17 1 0 -2.239849 0.000590 1.371683 18 1 0 -3.402846 0.000270 -0.001622 19 1 0 -0.337537 -1.188731 -1.773970 20 1 0 -0.337472 1.187400 -1.774900 21 1 0 2.903164 1.169351 -0.012581 22 1 0 2.103878 1.167453 -1.580648 23 1 0 0.713384 2.387921 0.149080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338769 0.000000 3 C 2.397876 1.511056 0.000000 4 C 2.877365 2.489762 1.549221 0.000000 5 C 2.489793 2.877406 2.534511 1.553932 0.000000 6 H 2.145050 1.086647 2.276262 3.338039 3.887541 7 H 1.086648 2.145052 3.434661 3.887493 3.338075 8 O 3.455419 2.979746 2.493134 1.425101 2.363084 9 O 2.979918 3.455629 3.483819 2.363075 1.425096 10 C 1.511057 2.397876 2.589332 2.534506 1.549222 11 H 2.179255 3.338097 3.682792 3.487998 2.178262 12 C 2.486254 2.874839 2.540699 2.928848 2.481907 13 H 2.770904 3.287766 3.286624 3.936103 3.443524 14 H 3.440809 3.868788 3.290057 3.301340 2.695802 15 C 2.874872 2.486271 1.557508 2.481914 2.928795 16 C 3.275547 3.275611 3.339361 2.306279 2.306262 17 H 2.946306 2.946431 3.476536 2.900770 2.900714 18 H 4.348084 4.348130 4.334474 3.160851 3.160858 19 H 3.440805 3.875586 3.298583 2.212670 1.097065 20 H 3.875597 3.440799 2.174472 1.097066 2.212664 21 H 3.287894 2.770994 2.178334 3.443535 3.936094 22 H 3.868782 3.440811 2.184887 2.695756 3.301180 23 H 3.338094 2.179250 1.093952 2.178261 3.488002 6 7 8 9 10 6 H 0.000000 7 H 2.554915 0.000000 8 O 3.511909 4.263240 0.000000 9 O 4.263488 3.512101 2.286611 0.000000 10 C 3.434660 2.276263 3.483711 2.493176 0.000000 11 H 4.295967 2.500697 4.312499 2.770860 1.093953 12 C 3.882071 3.330883 4.234567 3.791230 1.557510 13 H 4.151167 3.354995 5.180556 4.635717 2.178321 14 H 4.908690 4.257353 4.657684 4.043547 2.184901 15 C 3.330905 3.882110 3.791214 4.234582 2.540703 16 C 3.806729 3.806629 1.413251 1.413248 3.339267 17 H 3.238870 3.238659 2.073568 2.073580 3.476357 18 H 4.798056 4.797981 2.049443 2.049424 4.334414 19 H 4.917853 4.256125 3.097480 2.039774 2.174452 20 H 4.256093 4.917852 2.039797 3.097361 3.298652 21 H 3.355092 4.151318 4.635697 5.180652 3.286690 22 H 4.257376 4.908694 4.043537 4.657549 3.290000 23 H 2.500691 4.295964 2.770856 4.312611 3.682791 11 12 13 14 15 11 H 0.000000 12 C 2.201745 0.000000 13 H 2.511224 1.094114 0.000000 14 H 2.532760 1.097431 1.760029 0.000000 15 C 3.504210 1.556126 2.199362 2.200131 0.000000 16 C 3.879514 4.526299 5.381430 4.957451 4.526325 17 H 3.989166 4.756872 5.452611 5.380097 4.756948 18 H 4.760886 5.524697 6.413415 5.846408 5.524705 19 H 2.499465 2.701287 3.688820 2.449105 3.315744 20 H 4.194710 3.315924 4.377966 3.398769 2.701378 21 H 4.180695 2.199364 2.339215 2.926365 1.094113 22 H 4.192185 2.200131 2.926420 2.336713 1.097431 23 H 4.775834 3.504209 4.180626 4.192248 2.201747 16 17 18 19 20 16 C 0.000000 17 H 1.099952 0.000000 18 H 1.096819 1.799591 0.000000 19 H 3.104085 3.863730 3.735111 0.000000 20 H 3.104036 3.863747 3.735011 2.376130 0.000000 21 H 5.381514 5.452777 6.413473 4.377806 3.688877 22 H 4.957409 5.380130 5.846336 3.398453 2.449147 23 H 3.879657 3.989448 4.760981 4.194639 2.499450 21 22 23 21 H 0.000000 22 H 1.760027 0.000000 23 H 2.511212 2.532780 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 -0.633674 0.669232 1.480183 2 6 0 -0.633736 -0.669537 1.480045 3 6 0 -0.730949 -1.294674 0.107804 4 6 0 0.440892 -0.776923 -0.763291 5 6 0 0.440904 0.777009 -0.763193 6 1 0 -0.570075 -1.277704 2.378311 7 1 0 -0.569962 1.277210 2.378573 8 8 0 1.728157 -1.143307 -0.273777 9 8 0 1.728242 1.143304 -0.273819 10 6 0 -0.730859 1.294658 0.108071 11 1 0 -0.712094 2.387905 0.142586 12 6 0 -2.033597 0.778168 -0.571598 13 1 0 -2.901082 1.169653 -0.031883 14 1 0 -2.093119 1.168601 -1.595499 15 6 0 -2.033624 -0.777958 -0.571809 16 6 0 2.342072 -0.000012 0.285923 17 1 0 2.233889 -0.000001 1.380542 18 1 0 3.404599 -0.000041 0.013806 19 1 0 0.349236 1.188178 -1.776153 20 1 0 0.349337 -1.187952 -1.776320 21 1 0 -2.901171 -1.169562 -0.032278 22 1 0 -2.093070 -1.168112 -1.595821 23 1 0 -0.712254 -2.387929 0.142100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400984 1.1622048 1.0594397 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 674.9023851411 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000431 -0.000002 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707290 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000023713 0.000094143 0.000003196 2 6 -0.000023599 -0.000094219 0.000004424 3 6 0.000076929 0.000024897 0.000000172 4 6 0.000022621 -0.000049725 -0.000165475 5 6 0.000023365 0.000050418 -0.000167941 6 1 -0.000011883 0.000044049 -0.000011777 7 1 -0.000011835 -0.000043977 -0.000011650 8 8 0.000126705 0.000128284 0.000143783 9 8 0.000128017 -0.000129173 0.000148065 10 6 0.000076984 -0.000025977 0.000000532 11 1 -0.000004653 0.000022169 -0.000017058 12 6 -0.000058683 0.000033491 0.000040207 13 1 -0.000006442 -0.000022956 -0.000016492 14 1 0.000009619 -0.000025578 0.000013982 15 6 -0.000059565 -0.000033407 0.000039639 16 6 -0.000413206 0.000000181 0.000183668 17 1 0.000072870 -0.000000560 -0.000133786 18 1 0.000080907 0.000000593 -0.000077804 19 1 -0.000001956 0.000042953 0.000021372 20 1 -0.000001627 -0.000041932 0.000022074 21 1 -0.000006855 0.000023056 -0.000015912 22 1 0.000010355 0.000025191 0.000014056 23 1 -0.000004353 -0.000021925 -0.000017276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413206 RMS 0.000082419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132165 RMS 0.000032233 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= -6.22D-06 DEPred=-4.96D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4112D-02 Trust test= 1.25D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00728 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06677 Eigenvalues --- 0.07456 0.07566 0.07740 0.07887 0.08383 Eigenvalues --- 0.08483 0.08780 0.09217 0.10140 0.10357 Eigenvalues --- 0.11747 0.12151 0.12553 0.15293 0.16000 Eigenvalues --- 0.16852 0.18523 0.21810 0.23899 0.24228 Eigenvalues --- 0.25539 0.25935 0.27244 0.28067 0.28829 Eigenvalues --- 0.29989 0.32701 0.32907 0.33025 0.33088 Eigenvalues --- 0.33191 0.33201 0.33362 0.33380 0.33864 Eigenvalues --- 0.34495 0.35552 0.35918 0.36216 0.37110 Eigenvalues --- 0.39092 0.39388 0.52154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.29982966D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39417 -0.35453 -0.06269 0.02306 Iteration 1 RMS(Cart)= 0.00120127 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R3 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R4 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R5 2.05347 0.00002 -0.00016 0.00012 -0.00005 2.05342 R6 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R7 2.94326 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R8 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R9 2.93651 -0.00006 0.00076 -0.00055 0.00021 2.93671 R10 2.69305 0.00005 -0.00031 0.00003 -0.00028 2.69278 R11 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R12 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 R13 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R14 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R15 2.67066 0.00013 0.00035 0.00008 0.00043 2.67109 R16 2.67065 0.00013 0.00035 0.00009 0.00043 2.67108 R17 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R18 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R19 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R22 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R23 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R24 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R25 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 A1 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A2 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A3 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A4 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A5 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A6 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A7 1.90043 -0.00003 -0.00029 -0.00031 -0.00060 1.89984 A8 1.88895 0.00001 0.00022 0.00015 0.00037 1.88932 A9 1.96479 0.00001 0.00006 0.00014 0.00020 1.96498 A10 1.85087 0.00002 0.00010 0.00016 0.00027 1.85113 A11 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A12 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A13 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A14 1.98688 -0.00007 -0.00069 -0.00046 -0.00114 1.98574 A15 1.90802 0.00003 0.00046 0.00003 0.00048 1.90850 A16 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A17 1.95489 -0.00002 0.00031 -0.00038 -0.00007 1.95482 A18 1.87155 0.00002 0.00003 0.00058 0.00061 1.87216 A19 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A22 1.98694 -0.00007 -0.00070 -0.00048 -0.00117 1.98577 A23 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A24 1.90799 0.00003 0.00047 0.00003 0.00050 1.90849 A25 1.89699 0.00001 0.00048 0.00059 0.00106 1.89805 A26 1.89697 0.00001 0.00049 0.00059 0.00107 1.89804 A27 1.90047 -0.00003 -0.00030 -0.00032 -0.00061 1.89986 A28 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A29 1.88893 0.00001 0.00023 0.00015 0.00038 1.88931 A30 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A31 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A32 1.93854 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A33 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A34 1.91190 -0.00001 0.00015 -0.00026 -0.00011 1.91180 A35 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A36 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A37 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A38 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A39 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A40 1.90633 -0.00001 -0.00001 -0.00008 -0.00009 1.90624 A41 1.91189 -0.00001 0.00016 -0.00025 -0.00009 1.91180 A42 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A43 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A44 1.86495 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A45 1.88487 -0.00005 0.00011 0.00009 0.00020 1.88506 A46 1.92986 -0.00004 -0.00011 -0.00060 -0.00071 1.92916 A47 1.89921 0.00002 -0.00041 0.00047 0.00006 1.89927 A48 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92917 A49 1.89919 0.00002 -0.00041 0.00048 0.00008 1.89926 A50 1.92002 0.00009 0.00091 0.00018 0.00109 1.92111 D1 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14093 D2 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D3 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 D4 3.14154 0.00000 -0.00002 -0.00058 -0.00061 3.14093 D5 -0.99623 -0.00002 -0.00038 -0.00017 -0.00055 -0.99678 D6 -3.12552 0.00000 -0.00012 0.00012 0.00000 -3.12552 D7 1.00830 -0.00001 -0.00030 -0.00006 -0.00035 1.00795 D8 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14418 D9 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D10 -2.13333 0.00000 -0.00032 -0.00063 -0.00095 -2.13428 D11 0.99622 0.00002 0.00037 0.00019 0.00056 0.99678 D12 -1.00832 0.00001 0.00028 0.00008 0.00036 -1.00795 D13 3.12549 0.00000 0.00011 -0.00008 0.00002 3.12551 D14 -2.14530 0.00002 0.00040 0.00074 0.00114 -2.14417 D15 2.13335 0.00000 0.00031 0.00063 0.00094 2.13429 D16 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D17 -0.94557 -0.00002 -0.00022 -0.00021 -0.00043 -0.94599 D18 1.09745 -0.00002 -0.00072 -0.00025 -0.00097 1.09648 D19 -3.09349 -0.00001 -0.00081 0.00021 -0.00060 -3.09409 D20 1.08353 -0.00001 -0.00005 -0.00010 -0.00015 1.08338 D21 3.12655 -0.00001 -0.00055 -0.00014 -0.00069 3.12585 D22 -1.06439 0.00000 -0.00064 0.00031 -0.00033 -1.06472 D23 -3.10395 -0.00001 -0.00005 -0.00010 -0.00015 -3.10410 D24 -1.06094 0.00000 -0.00055 -0.00014 -0.00069 -1.06163 D25 1.03131 0.00000 -0.00064 0.00032 -0.00032 1.03099 D26 0.95496 -0.00001 -0.00025 -0.00001 -0.00026 0.95470 D27 -1.16778 -0.00002 -0.00013 -0.00030 -0.00043 -1.16821 D28 3.07828 0.00000 -0.00002 0.00003 0.00001 3.07828 D29 -1.08187 0.00001 -0.00007 0.00019 0.00011 -1.08176 D30 3.07857 0.00000 0.00004 -0.00010 -0.00006 3.07851 D31 1.04144 0.00002 0.00015 0.00023 0.00038 1.04182 D32 3.12016 0.00001 -0.00004 0.00025 0.00021 3.12037 D33 0.99741 -0.00001 0.00008 -0.00004 0.00004 0.99745 D34 -1.03972 0.00002 0.00019 0.00029 0.00048 -1.03924 D35 2.13908 -0.00006 -0.00091 -0.00047 -0.00138 2.13770 D36 0.00009 0.00000 -0.00001 -0.00003 -0.00005 0.00004 D37 -2.11980 -0.00002 -0.00071 0.00013 -0.00058 -2.12038 D38 0.00014 0.00000 -0.00003 -0.00005 -0.00008 0.00006 D39 -2.13885 0.00006 0.00087 0.00039 0.00125 -2.13760 D40 2.02445 0.00004 0.00017 0.00055 0.00072 2.02517 D41 -2.02419 -0.00004 -0.00023 -0.00064 -0.00087 -2.02506 D42 2.12000 0.00002 0.00067 -0.00021 0.00046 2.12047 D43 0.00012 0.00000 -0.00002 -0.00004 -0.00007 0.00005 D44 -1.85957 -0.00002 -0.00089 -0.00199 -0.00288 -1.86245 D45 0.22974 -0.00003 -0.00144 -0.00205 -0.00350 0.22624 D46 2.31089 -0.00003 -0.00106 -0.00214 -0.00320 2.30769 D47 -0.22998 0.00003 0.00149 0.00213 0.00363 -0.22635 D48 1.85935 0.00002 0.00094 0.00206 0.00300 1.86236 D49 -2.31112 0.00003 0.00111 0.00222 0.00333 -2.30779 D50 0.94544 0.00002 0.00024 0.00025 0.00049 0.94594 D51 3.10386 0.00001 0.00006 0.00014 0.00020 3.10406 D52 -1.08364 0.00001 0.00007 0.00014 0.00021 -1.08343 D53 -1.09759 0.00002 0.00075 0.00030 0.00105 -1.09654 D54 1.06082 0.00000 0.00057 0.00018 0.00076 1.06158 D55 -3.12668 0.00001 0.00057 0.00019 0.00076 -3.12591 D56 3.09336 0.00001 0.00084 -0.00016 0.00067 3.09403 D57 -1.03142 0.00000 0.00066 -0.00028 0.00038 -1.03103 D58 1.06427 0.00000 0.00066 -0.00027 0.00039 1.06466 D59 -0.38389 0.00007 0.00250 0.00359 0.00609 -0.37780 D60 1.72976 -0.00003 0.00236 0.00255 0.00490 1.73466 D61 -2.44277 0.00007 0.00314 0.00270 0.00585 -2.43692 D62 0.38399 -0.00007 -0.00252 -0.00362 -0.00614 0.37785 D63 -1.72965 0.00003 -0.00238 -0.00258 -0.00497 -1.73461 D64 2.44289 -0.00007 -0.00317 -0.00274 -0.00591 2.43697 D65 1.16768 0.00002 0.00016 0.00034 0.00050 1.16818 D66 -3.07838 0.00000 0.00005 0.00001 0.00006 -3.07832 D67 -0.95506 0.00001 0.00027 0.00005 0.00032 -0.95473 D68 -3.07865 0.00000 -0.00002 0.00013 0.00012 -3.07853 D69 -1.04152 -0.00002 -0.00013 -0.00020 -0.00033 -1.04185 D70 1.08180 -0.00001 0.00009 -0.00016 -0.00006 1.08174 D71 -0.99750 0.00001 -0.00005 0.00007 0.00002 -0.99748 D72 1.03963 -0.00002 -0.00016 -0.00026 -0.00042 1.03921 D73 -3.12024 -0.00001 0.00006 -0.00022 -0.00016 -3.12039 D74 0.00006 0.00000 -0.00002 -0.00003 -0.00004 0.00002 D75 2.10434 0.00000 -0.00006 0.00004 -0.00002 2.10432 D76 -2.10962 0.00000 -0.00030 0.00019 -0.00012 -2.10973 D77 -2.10419 0.00000 0.00002 -0.00010 -0.00008 -2.10427 D78 0.00009 0.00000 -0.00003 -0.00003 -0.00006 0.00003 D79 2.06932 0.00000 -0.00027 0.00011 -0.00016 2.06916 D80 2.10977 0.00000 0.00026 -0.00025 0.00001 2.10978 D81 -2.06914 0.00000 0.00021 -0.00018 0.00004 -2.06911 D82 0.00009 0.00000 -0.00003 -0.00003 -0.00006 0.00003 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008186 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.489045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627415 -0.668831 1.487475 2 6 0 0.627544 0.669966 1.486912 3 6 0 0.732902 1.294623 0.115170 4 6 0 -0.434640 0.776740 -0.761787 5 6 0 -0.434766 -0.777301 -0.761160 6 1 0 0.558075 1.278555 2.384432 7 1 0 0.557829 -1.276651 2.385507 8 8 0 -1.723530 1.143593 -0.277351 9 8 0 -1.723747 -1.143550 -0.276512 10 6 0 0.732660 -1.294662 0.116259 11 1 0 0.713655 -2.387936 0.150807 12 6 0 2.038871 -0.778435 -0.556479 13 1 0 2.903428 -1.169993 -0.012053 14 1 0 2.103904 -1.169423 -1.579851 15 6 0 2.039006 0.777591 -0.557150 16 6 0 -2.343008 0.000282 0.276732 17 1 0 -2.244181 0.000681 1.372108 18 1 0 -3.402853 0.000272 -0.005590 19 1 0 -0.338554 -1.188750 -1.773602 20 1 0 -0.338413 1.187353 -1.774567 21 1 0 2.903648 1.169468 -0.013089 22 1 0 2.104080 1.167682 -1.580861 23 1 0 0.714096 2.387929 0.148800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338797 0.000000 3 C 2.397811 1.510951 0.000000 4 C 2.876945 2.489233 1.549325 0.000000 5 C 2.489248 2.876962 2.534615 1.554042 0.000000 6 H 2.145146 1.086623 2.276043 3.337063 3.886776 7 H 1.086623 2.145146 3.434608 3.886755 3.337081 8 O 3.453466 2.977329 2.492176 1.424955 2.363222 9 O 2.977410 3.453559 3.483278 2.363218 1.424954 10 C 1.510951 2.397811 2.589285 2.534612 1.549325 11 H 2.179321 3.338166 3.682782 3.488063 2.178233 12 C 2.486356 2.874918 2.540519 2.928989 2.482091 13 H 2.771278 3.288159 3.286594 3.936313 3.443676 14 H 3.440799 3.868853 3.290025 3.301664 2.696082 15 C 2.874929 2.486362 1.557320 2.482096 2.928969 16 C 3.276740 3.276765 3.341055 2.307223 2.307216 17 H 2.950867 2.950919 3.480977 2.903483 2.903459 18 H 4.349713 4.349730 4.335250 3.159909 3.159913 19 H 3.440645 3.875451 3.298881 2.212725 1.097080 20 H 3.875456 3.440640 2.174932 1.097081 2.212723 21 H 3.288202 2.771309 2.178130 3.443682 3.936309 22 H 3.868851 3.440801 2.184666 2.696074 3.301607 23 H 3.338165 2.179320 1.093985 2.178231 3.488065 6 7 8 9 10 6 H 0.000000 7 H 2.555207 0.000000 8 O 3.508421 4.260632 0.000000 9 O 4.260742 3.508510 2.287143 0.000000 10 C 3.434608 2.276044 3.483229 2.492195 0.000000 11 H 4.296096 2.500623 4.312179 2.769842 1.093985 12 C 3.882386 3.331213 4.234119 3.790644 1.557322 13 H 4.152013 3.355817 5.179942 4.634801 2.178127 14 H 4.908943 4.257453 4.657875 4.043547 2.184670 15 C 3.331220 3.882399 3.790636 4.234129 2.540522 16 C 3.806923 3.806881 1.413479 1.413476 3.341013 17 H 3.241974 3.241884 2.073172 2.073177 3.480898 18 H 4.799496 4.799466 2.049674 2.049665 4.335224 19 H 4.917396 4.255516 3.097862 2.040118 2.174923 20 H 4.255500 4.917396 2.040128 3.097810 3.298911 21 H 3.355848 4.152063 4.634790 5.179983 3.286618 22 H 4.257461 4.908945 4.043553 4.657830 3.290008 23 H 2.500621 4.296095 2.769837 4.312228 3.682782 11 12 13 14 15 11 H 0.000000 12 C 2.201578 0.000000 13 H 2.510979 1.094155 0.000000 14 H 2.532340 1.097448 1.759894 0.000000 15 C 3.504043 1.556026 2.199417 2.200225 0.000000 16 C 3.881061 4.527859 5.383125 4.958845 4.527871 17 H 3.993226 4.761407 5.457495 5.384148 4.761441 18 H 4.761684 5.524692 6.413949 5.845585 5.524697 19 H 2.499709 2.702202 3.689695 2.450207 3.316481 20 H 4.194831 3.316555 4.378706 3.399591 2.702246 21 H 4.180676 2.199417 2.339461 2.926558 1.094155 22 H 4.192181 2.200224 2.926575 2.337106 1.097448 23 H 4.775866 3.504042 4.180653 4.192202 2.201578 16 17 18 19 20 16 C 0.000000 17 H 1.099825 0.000000 18 H 1.096803 1.800159 0.000000 19 H 3.104111 3.865443 3.732234 0.000000 20 H 3.104089 3.865450 3.732189 2.376103 0.000000 21 H 5.383158 5.457561 6.413971 4.378638 3.689727 22 H 4.958838 5.384171 5.845566 3.399468 2.450241 23 H 3.881122 3.993349 4.761723 4.194799 2.499700 21 22 23 21 H 0.000000 22 H 1.759893 0.000000 23 H 2.510975 2.532348 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 -0.632552 0.669327 1.479942 2 6 0 -0.632577 -0.669469 1.479878 3 6 0 -0.731231 -1.294646 0.107874 4 6 0 0.440512 -0.776999 -0.763600 5 6 0 0.440518 0.777042 -0.763553 6 1 0 -0.567418 -1.277718 2.377952 7 1 0 -0.567370 1.277488 2.378074 8 8 0 1.727065 -1.143572 -0.272779 9 8 0 1.727105 1.143571 -0.272793 10 6 0 -0.731190 1.294639 0.107998 11 1 0 -0.712436 2.387928 0.142231 12 6 0 -2.034083 0.778061 -0.570876 13 1 0 -2.901300 1.169755 -0.030798 14 1 0 -2.094179 1.168662 -1.594697 15 6 0 -2.034097 -0.777965 -0.570968 16 6 0 2.343761 -0.000007 0.283876 17 1 0 2.239620 -0.000005 1.378760 18 1 0 3.404963 -0.000020 0.006700 19 1 0 0.349189 1.188106 -1.776603 20 1 0 0.349232 -1.187997 -1.776682 21 1 0 -2.901339 -1.169706 -0.030962 22 1 0 -2.094174 -1.168443 -1.594837 23 1 0 -0.712506 -2.387938 0.142003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404772 1.1623277 1.0593467 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 674.9088325012 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000232 -0.000005 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709202 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 -0.000014763 0.000120002 0.000035960 2 6 -0.000013849 -0.000120159 0.000036497 3 6 0.000010221 0.000040121 -0.000100501 4 6 0.000044644 -0.000165390 -0.000032092 5 6 0.000044374 0.000165967 -0.000032886 6 1 -0.000004194 0.000033414 0.000013932 7 1 -0.000004106 -0.000033305 0.000013844 8 8 -0.000065037 0.000091372 0.000070126 9 8 -0.000063831 -0.000092080 0.000071773 10 6 0.000011385 -0.000040465 -0.000100151 11 1 -0.000003158 0.000042788 0.000003968 12 6 0.000019044 -0.000026201 0.000028092 13 1 -0.000014561 0.000007351 -0.000019055 14 1 0.000003007 0.000002683 0.000007268 15 6 0.000019608 0.000025640 0.000027824 16 6 0.000026233 0.000000438 -0.000004070 17 1 -0.000026980 -0.000000289 -0.000056003 18 1 0.000043811 0.000000253 -0.000007921 19 1 0.000001393 0.000024952 0.000025404 20 1 0.000001558 -0.000024603 0.000025659 21 1 -0.000014874 -0.000007333 -0.000018971 22 1 0.000003022 -0.000002553 0.000007238 23 1 -0.000002946 -0.000042603 0.000004062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165967 RMS 0.000049948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110105 RMS 0.000021071 Search for a local minimum. Step number 6 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 6 DE= -1.91D-06 DEPred=-1.49D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.0882D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05014 0.05515 0.06535 0.06882 Eigenvalues --- 0.07491 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08446 0.08793 0.09276 0.10145 0.10588 Eigenvalues --- 0.11747 0.12150 0.12701 0.15072 0.16000 Eigenvalues --- 0.16846 0.18526 0.21789 0.24094 0.24227 Eigenvalues --- 0.25539 0.25927 0.27386 0.28067 0.28667 Eigenvalues --- 0.30306 0.32834 0.32907 0.33025 0.33156 Eigenvalues --- 0.33192 0.33212 0.33380 0.33384 0.33890 Eigenvalues --- 0.34227 0.35735 0.35931 0.36216 0.37006 Eigenvalues --- 0.39105 0.39522 0.52339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.54077869D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34950 -0.40190 0.03994 0.01243 0.00003 Iteration 1 RMS(Cart)= 0.00071991 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R2 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R3 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R4 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R9 2.93671 -0.00011 -0.00006 -0.00039 -0.00044 2.93627 R10 2.69278 0.00007 0.00002 0.00001 0.00003 2.69280 R11 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R12 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R13 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R14 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R15 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R16 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R17 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R18 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R19 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R22 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R23 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R24 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07821 R25 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 A1 2.16484 0.00002 0.00011 0.00007 0.00019 2.16503 A2 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A8 1.88932 0.00001 0.00009 0.00007 0.00017 1.88949 A9 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A10 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A11 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A12 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A13 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A14 1.98574 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A15 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A16 1.83096 0.00003 0.00007 0.00019 0.00027 1.83123 A17 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A18 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A19 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A22 1.98577 -0.00002 -0.00034 -0.00010 -0.00044 1.98533 A23 1.87215 0.00000 0.00017 -0.00002 0.00014 1.87229 A24 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A25 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A26 1.89804 -0.00005 0.00027 -0.00014 0.00013 1.89818 A27 1.89986 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A28 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A29 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A30 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A31 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A32 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A33 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90632 A34 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A35 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A36 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A37 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A38 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A39 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A40 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A41 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A42 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A43 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A44 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A47 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A48 1.92917 0.00000 -0.00025 0.00016 -0.00010 1.92907 A49 1.89926 -0.00002 0.00004 -0.00025 -0.00021 1.89905 A50 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 D1 -3.14093 0.00000 0.00019 0.00002 0.00022 -3.14071 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D4 3.14093 0.00000 -0.00020 -0.00002 -0.00021 3.14072 D5 -0.99678 -0.00001 -0.00015 -0.00013 -0.00027 -0.99705 D6 -3.12552 0.00000 0.00002 0.00004 0.00006 -3.12546 D7 1.00795 0.00001 -0.00007 0.00002 -0.00005 1.00790 D8 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D9 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D10 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D11 0.99678 0.00001 0.00015 0.00011 0.00026 0.99704 D12 -1.00795 -0.00001 0.00008 -0.00004 0.00004 -1.00791 D13 3.12551 0.00000 -0.00001 -0.00005 -0.00006 3.12545 D14 -2.14417 0.00001 0.00034 0.00014 0.00047 -2.14370 D15 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13453 D16 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D17 -0.94599 -0.00002 -0.00013 -0.00014 -0.00027 -0.94626 D18 1.09648 0.00000 -0.00025 0.00006 -0.00019 1.09629 D19 -3.09409 -0.00001 -0.00017 -0.00005 -0.00022 -3.09431 D20 1.08338 0.00000 -0.00005 -0.00005 -0.00010 1.08328 D21 3.12585 0.00002 -0.00017 0.00016 -0.00001 3.12584 D22 -1.06472 0.00001 -0.00009 0.00005 -0.00004 -1.06476 D23 -3.10410 0.00000 -0.00004 0.00007 0.00003 -3.10407 D24 -1.06163 0.00002 -0.00016 0.00028 0.00012 -1.06151 D25 1.03099 0.00001 -0.00008 0.00017 0.00009 1.03107 D26 0.95470 0.00001 -0.00004 0.00005 0.00000 0.95470 D27 -1.16821 0.00000 -0.00013 0.00006 -0.00007 -1.16829 D28 3.07828 0.00000 0.00004 -0.00005 -0.00001 3.07827 D29 -1.08176 0.00002 0.00006 0.00010 0.00016 -1.08160 D30 3.07851 0.00001 -0.00003 0.00011 0.00009 3.07860 D31 1.04182 0.00001 0.00014 0.00001 0.00015 1.04197 D32 3.12037 0.00001 0.00008 -0.00001 0.00007 3.12043 D33 0.99745 0.00000 0.00000 0.00000 -0.00001 0.99744 D34 -1.03924 0.00000 0.00016 -0.00011 0.00005 -1.03918 D35 2.13770 -0.00001 -0.00038 0.00000 -0.00038 2.13732 D36 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D37 -2.12038 0.00000 -0.00016 0.00004 -0.00011 -2.12049 D38 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D39 -2.13760 0.00001 0.00034 -0.00003 0.00031 -2.13729 D40 2.02517 0.00001 0.00020 0.00002 0.00022 2.02539 D41 -2.02506 -0.00001 -0.00024 -0.00006 -0.00030 -2.02535 D42 2.12047 0.00000 0.00013 -0.00007 0.00005 2.12052 D43 0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00002 D44 -1.86245 -0.00002 -0.00082 -0.00090 -0.00171 -1.86417 D45 0.22624 -0.00001 -0.00096 -0.00078 -0.00175 0.22449 D46 2.30769 -0.00001 -0.00089 -0.00079 -0.00168 2.30600 D47 -0.22635 0.00001 0.00100 0.00082 0.00182 -0.22453 D48 1.86236 0.00002 0.00085 0.00093 0.00178 1.86413 D49 -2.30779 0.00001 0.00092 0.00083 0.00175 -2.30604 D50 0.94594 0.00002 0.00015 0.00016 0.00031 0.94625 D51 3.10406 0.00000 0.00006 -0.00006 0.00000 3.10405 D52 -1.08343 0.00000 0.00007 0.00006 0.00013 -1.08330 D53 -1.09654 0.00000 0.00027 -0.00004 0.00023 -1.09631 D54 1.06158 -0.00002 0.00018 -0.00026 -0.00008 1.06150 D55 -3.12591 -0.00002 0.00019 -0.00014 0.00005 -3.12586 D56 3.09403 0.00001 0.00019 0.00007 0.00026 3.09429 D57 -1.03103 -0.00001 0.00010 -0.00015 -0.00006 -1.03109 D58 1.06466 -0.00001 0.00011 -0.00003 0.00008 1.06474 D59 -0.37780 0.00001 0.00168 0.00127 0.00295 -0.37485 D60 1.73466 0.00003 0.00125 0.00185 0.00310 1.73776 D61 -2.43692 0.00001 0.00159 0.00146 0.00305 -2.43388 D62 0.37785 -0.00001 -0.00170 -0.00128 -0.00298 0.37487 D63 -1.73461 -0.00003 -0.00126 -0.00187 -0.00313 -1.73774 D64 2.43697 -0.00001 -0.00160 -0.00148 -0.00308 2.43389 D65 1.16818 0.00000 0.00015 -0.00005 0.00010 1.16828 D66 -3.07832 0.00000 -0.00002 0.00006 0.00004 -3.07828 D67 -0.95473 -0.00001 0.00006 -0.00004 0.00002 -0.95471 D68 -3.07853 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D69 -1.04185 -0.00001 -0.00012 0.00000 -0.00013 -1.04197 D70 1.08174 -0.00002 -0.00004 -0.00010 -0.00014 1.08160 D71 -0.99748 0.00000 0.00002 0.00001 0.00003 -0.99745 D72 1.03921 0.00000 -0.00014 0.00011 -0.00003 1.03918 D73 -3.12039 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D74 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 D75 2.10432 0.00001 0.00000 0.00008 0.00008 2.10440 D76 -2.10973 0.00001 -0.00002 0.00001 -0.00001 -2.10974 D77 -2.10427 -0.00001 -0.00003 -0.00009 -0.00012 -2.10439 D78 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 D79 2.06916 0.00000 -0.00004 -0.00008 -0.00012 2.06905 D80 2.10978 -0.00001 -0.00001 -0.00002 -0.00003 2.10975 D81 -2.06911 0.00000 0.00000 0.00007 0.00007 -2.06904 D82 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005546 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-3.104328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627728 -0.668814 1.487517 2 6 0 0.627850 0.669934 1.486958 3 6 0 0.733249 1.294532 0.115114 4 6 0 -0.434646 0.776615 -0.761340 5 6 0 -0.434775 -0.777192 -0.760699 6 1 0 0.558168 1.278705 2.384370 7 1 0 0.557935 -1.276822 2.385439 8 8 0 -1.723092 1.143846 -0.275968 9 8 0 -1.723293 -1.143805 -0.275052 10 6 0 0.733022 -1.294578 0.116198 11 1 0 0.713960 -2.387810 0.150715 12 6 0 2.039112 -0.778407 -0.556695 13 1 0 2.903775 -1.170000 -0.012500 14 1 0 2.103996 -1.169384 -1.580083 15 6 0 2.039245 0.777572 -0.557351 16 6 0 -2.343542 0.000295 0.276675 17 1 0 -2.247115 0.000728 1.372183 18 1 0 -3.402689 0.000273 -0.008078 19 1 0 -0.339099 -1.188521 -1.773214 20 1 0 -0.338918 1.187091 -1.774197 21 1 0 2.903979 1.169474 -0.013490 22 1 0 2.104192 1.167675 -1.581067 23 1 0 0.714377 2.387796 0.148716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397782 1.511022 0.000000 4 C 2.876676 2.489000 1.549319 0.000000 5 C 2.489003 2.876683 2.534437 1.553807 0.000000 6 H 2.145231 1.086650 2.276056 3.336655 3.886401 7 H 1.086650 2.145231 3.434672 3.886391 3.336658 8 O 3.452820 2.976479 2.491839 1.424969 2.363283 9 O 2.976502 3.452854 3.483148 2.363282 1.424969 10 C 1.511021 2.397781 2.589111 2.534435 1.549318 11 H 2.179318 3.338078 3.682565 3.487797 2.178155 12 C 2.486528 2.875043 2.540410 2.929070 2.482284 13 H 2.771576 3.288399 3.286546 3.936385 3.443838 14 H 3.440946 3.868958 3.289912 3.301811 2.696398 15 C 2.875048 2.486528 1.557268 2.482287 2.929064 16 C 3.277543 3.277555 3.341825 2.307386 2.307384 17 H 2.954033 2.954054 3.483781 2.904990 2.904983 18 H 4.350717 4.350727 4.335467 3.159018 3.159019 19 H 3.440526 3.875250 3.298676 2.212414 1.097056 20 H 3.875251 3.440526 2.174990 1.097056 2.212413 21 H 3.288411 2.771579 2.178129 3.443840 3.936382 22 H 3.868960 3.440946 2.184629 2.696400 3.301797 23 H 3.338078 2.179318 1.093943 2.178155 3.487798 6 7 8 9 10 6 H 0.000000 7 H 2.555527 0.000000 8 O 3.507097 4.259789 0.000000 9 O 4.259829 3.507122 2.287650 0.000000 10 C 3.434672 2.276055 3.483131 2.491845 0.000000 11 H 4.296141 2.500527 4.312061 2.769301 1.093943 12 C 3.882625 3.331435 4.234152 3.790584 1.557270 13 H 4.152472 3.356261 5.179884 4.634585 2.178131 14 H 4.909136 4.257606 4.658149 4.043748 2.184630 15 C 3.331434 3.882631 3.790582 4.234156 2.540412 16 C 3.807444 3.807424 1.413534 1.413533 3.341810 17 H 3.244589 3.244553 2.073095 2.073097 3.483753 18 H 4.800686 4.800671 2.049529 2.049527 4.335457 19 H 4.917093 4.255216 3.097921 2.040217 2.174987 20 H 4.255213 4.917091 2.040219 3.097903 3.298686 21 H 3.356263 4.152487 4.634581 5.179896 3.286553 22 H 4.257607 4.909139 4.043754 4.658138 3.289910 23 H 2.500527 4.296141 2.769300 4.312078 3.682565 11 12 13 14 15 11 H 0.000000 12 C 2.201508 0.000000 13 H 2.510975 1.094137 0.000000 14 H 2.532276 1.097449 1.759819 0.000000 15 C 3.503910 1.555979 2.199389 2.200184 0.000000 16 C 3.881653 4.528635 5.384008 4.959465 4.528640 17 H 3.995631 4.764386 5.460735 5.386762 4.764397 18 H 4.761823 5.524538 6.414129 5.844902 5.524540 19 H 2.499746 2.702591 3.690080 2.450791 3.316680 20 H 4.194492 3.316704 4.378872 3.399778 2.702607 21 H 4.180600 2.199388 2.339474 2.926507 1.094137 22 H 4.192051 2.200184 2.926510 2.337060 1.097449 23 H 4.775607 3.503909 4.180595 4.192054 2.201506 16 17 18 19 20 16 C 0.000000 17 H 1.099744 0.000000 18 H 1.096758 1.800131 0.000000 19 H 3.103727 3.866312 3.730217 0.000000 20 H 3.103719 3.866314 3.730202 2.375612 0.000000 21 H 5.384018 5.460754 6.414135 4.378849 3.690092 22 H 4.959467 5.386773 5.844900 3.399742 2.450808 23 H 3.881675 3.995673 4.761836 4.194481 2.499743 21 22 23 21 H 0.000000 22 H 1.759819 0.000000 23 H 2.510972 2.532278 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 -0.632211 0.669351 1.479912 2 6 0 -0.632224 -0.669398 1.479890 3 6 0 -0.731382 -1.294556 0.107837 4 6 0 0.440415 -0.776896 -0.763547 5 6 0 0.440417 0.776911 -0.763531 6 1 0 -0.566543 -1.277802 2.377854 7 1 0 -0.566520 1.277725 2.377895 8 8 0 1.726687 -1.143826 -0.272218 9 8 0 1.726701 1.143824 -0.272222 10 6 0 -0.731367 1.294555 0.107879 11 1 0 -0.712548 2.387802 0.142042 12 6 0 -2.034366 0.778006 -0.570693 13 1 0 -2.901507 1.169747 -0.030563 14 1 0 -2.094662 1.168566 -1.594520 15 6 0 -2.034372 -0.777973 -0.570722 16 6 0 2.344545 -0.000003 0.282759 17 1 0 2.243176 -0.000003 1.377821 18 1 0 3.404967 -0.000008 0.002788 19 1 0 0.349277 1.187825 -1.776633 20 1 0 0.349292 -1.187788 -1.776660 21 1 0 -2.901520 -1.169727 -0.030612 22 1 0 -2.094666 -1.168493 -1.594565 23 1 0 -0.712574 -2.387805 0.141964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406867 1.1622980 1.0592413 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 674.9066605843 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000088 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 -0.000000897 0.000043613 0.000021325 2 6 -0.000001559 -0.000043342 0.000021139 3 6 -0.000002642 0.000024112 -0.000058593 4 6 0.000055950 -0.000082066 -0.000013945 5 6 0.000055411 0.000082354 -0.000014256 6 1 -0.000001212 0.000010909 0.000005463 7 1 -0.000001126 -0.000010987 0.000005524 8 8 -0.000045532 -0.000012246 0.000043480 9 8 -0.000045113 0.000011731 0.000043854 10 6 -0.000002085 -0.000024138 -0.000058921 11 1 -0.000002402 0.000015173 0.000005320 12 6 0.000011441 -0.000031863 0.000011154 13 1 -0.000009702 0.000003290 -0.000003587 14 1 -0.000003079 0.000002705 0.000004458 15 6 0.000012149 0.000031539 0.000011054 16 6 0.000005083 0.000000431 -0.000061525 17 1 -0.000010357 -0.000000135 -0.000002620 18 1 -0.000015916 0.000000035 0.000024586 19 1 0.000008359 0.000006980 0.000004926 20 1 0.000008474 -0.000006885 0.000005060 21 1 -0.000009768 -0.000003297 -0.000003716 22 1 -0.000003136 -0.000002678 0.000004419 23 1 -0.000002339 -0.000015234 0.000005398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082354 RMS 0.000026876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066829 RMS 0.000011595 Search for a local minimum. Step number 7 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 6 7 DE= -4.00D-07 DEPred=-3.10D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.83D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04838 0.04894 Eigenvalues --- 0.04942 0.05011 0.05548 0.06535 0.06874 Eigenvalues --- 0.07562 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08447 0.08787 0.09671 0.10147 0.10453 Eigenvalues --- 0.11750 0.12153 0.12471 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20205 0.24227 0.24781 Eigenvalues --- 0.25538 0.25813 0.27421 0.28067 0.28580 Eigenvalues --- 0.30134 0.32891 0.32907 0.33025 0.33192 Eigenvalues --- 0.33196 0.33227 0.33340 0.33380 0.33893 Eigenvalues --- 0.34494 0.35090 0.35938 0.36216 0.36341 Eigenvalues --- 0.39110 0.39342 0.51272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17937746D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12998 -0.03106 -0.18843 0.08370 0.00582 Iteration 1 RMS(Cart)= 0.00014712 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R3 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R8 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R9 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R10 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R11 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R12 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R13 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R14 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R15 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R16 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R17 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R18 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R19 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R22 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R23 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R24 2.07821 0.00000 -0.00010 0.00009 -0.00001 2.07820 R25 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 A1 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A2 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A8 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A9 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A10 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A11 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A12 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A13 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A14 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A15 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A16 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A17 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A18 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A19 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A22 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A23 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A24 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A25 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A26 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A29 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A30 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A31 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A32 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A33 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A34 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A35 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A36 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A37 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A38 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A39 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A40 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A41 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A42 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A43 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A44 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A45 1.88556 -0.00002 0.00004 0.00001 0.00005 1.88561 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A48 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A49 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -3.14071 0.00000 0.00008 -0.00006 0.00002 -3.14069 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D4 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D5 -0.99705 0.00001 -0.00002 0.00001 0.00000 -0.99705 D6 -3.12546 0.00001 0.00004 0.00003 0.00007 -3.12538 D7 1.00790 0.00001 0.00005 0.00000 0.00005 1.00795 D8 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D9 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D10 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D11 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D12 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D13 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D14 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D15 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D16 -0.01529 0.00000 0.00005 -0.00008 -0.00004 -0.01533 D17 -0.94626 0.00000 -0.00004 0.00000 -0.00004 -0.94631 D18 1.09629 0.00000 0.00004 -0.00004 -0.00001 1.09628 D19 -3.09431 0.00000 0.00002 -0.00003 0.00000 -3.09431 D20 1.08328 0.00000 -0.00002 -0.00001 -0.00004 1.08324 D21 3.12584 0.00000 0.00006 -0.00006 0.00000 3.12584 D22 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D23 -3.10407 0.00000 0.00001 0.00006 0.00006 -3.10400 D24 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D25 1.03107 0.00000 0.00007 0.00003 0.00010 1.03118 D26 0.95470 0.00001 0.00005 -0.00001 0.00005 0.95475 D27 -1.16829 0.00000 0.00001 0.00001 0.00002 -1.16827 D28 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D29 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D30 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D31 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D32 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12045 D33 0.99744 0.00000 -0.00002 0.00000 -0.00002 0.99743 D34 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D35 2.13732 0.00000 0.00003 -0.00011 -0.00008 2.13724 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 -2.12049 0.00000 0.00003 -0.00001 0.00002 -2.12047 D38 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D39 -2.13729 0.00000 -0.00004 0.00010 0.00005 -2.13723 D40 2.02539 0.00000 -0.00001 0.00009 0.00009 2.02548 D41 -2.02535 0.00000 0.00000 -0.00011 -0.00011 -2.02547 D42 2.12052 0.00000 -0.00004 -0.00001 -0.00004 2.12048 D43 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D44 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D45 0.22449 0.00000 -0.00025 -0.00015 -0.00040 0.22409 D46 2.30600 -0.00001 -0.00029 -0.00010 -0.00039 2.30561 D47 -0.22453 0.00000 0.00026 0.00017 0.00042 -0.22411 D48 1.86413 0.00001 0.00031 0.00015 0.00047 1.86460 D49 -2.30604 0.00001 0.00030 0.00011 0.00041 -2.30563 D50 0.94625 0.00000 0.00005 0.00001 0.00006 0.94630 D51 3.10405 0.00000 0.00000 -0.00005 -0.00005 3.10400 D52 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D53 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D54 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06140 D55 -3.12586 0.00000 -0.00005 0.00006 0.00001 -3.12584 D56 3.09429 0.00000 -0.00002 0.00003 0.00001 3.09430 D57 -1.03109 0.00000 -0.00007 -0.00002 -0.00009 -1.03118 D58 1.06474 0.00000 -0.00004 0.00005 0.00001 1.06475 D59 -0.37485 0.00001 0.00043 0.00027 0.00070 -0.37415 D60 1.73776 0.00000 0.00030 0.00028 0.00058 1.73834 D61 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D62 0.37487 -0.00001 -0.00043 -0.00027 -0.00071 0.37416 D63 -1.73774 0.00000 -0.00030 -0.00029 -0.00059 -1.73833 D64 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D65 1.16828 0.00000 0.00000 -0.00001 -0.00001 1.16826 D66 -3.07828 0.00000 -0.00004 0.00003 0.00000 -3.07828 D67 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D68 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D69 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D70 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D71 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D72 1.03918 0.00000 -0.00001 0.00005 0.00003 1.03921 D73 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D74 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D75 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D76 -2.10974 0.00000 0.00003 0.00000 0.00003 -2.10971 D77 -2.10439 0.00000 -0.00005 0.00003 -0.00002 -2.10441 D78 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.06905 0.00000 -0.00001 0.00003 0.00002 2.06907 D80 2.10975 0.00000 -0.00004 -0.00001 -0.00004 2.10971 D81 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-4.980145D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,10) 1.511 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,23) 1.0939 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5538 -DE/DX = -0.0001 ! ! R10 R(4,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(4,20) 1.0971 -DE/DX = 0.0 ! ! R12 R(5,9) 1.425 -DE/DX = 0.0001 ! ! R13 R(5,10) 1.5493 -DE/DX = 0.0 ! ! R14 R(5,19) 1.0971 -DE/DX = 0.0 ! ! R15 R(8,16) 1.4135 -DE/DX = 0.0 ! ! R16 R(9,16) 1.4135 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R18 R(10,12) 1.5573 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R21 R(12,15) 1.556 -DE/DX = 0.0 ! ! R22 R(15,21) 1.0941 -DE/DX = 0.0 ! ! R23 R(15,22) 1.0974 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0997 -DE/DX = 0.0 ! ! R25 R(16,18) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.4405 -DE/DX = 0.0 ! ! A3 A(7,1,10) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0473 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.8344 -DE/DX = 0.0 ! ! A8 A(2,3,15) 108.2597 -DE/DX = 0.0 ! ! A9 A(2,3,23) 112.5825 -DE/DX = 0.0 ! ! A10 A(4,3,15) 106.0768 -DE/DX = 0.0 ! ! A11 A(4,3,23) 109.7825 -DE/DX = 0.0 ! ! A12 A(15,3,23) 111.0691 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.5188 -DE/DX = 0.0 ! ! A14 A(3,4,8) 113.7503 -DE/DX = 0.0 ! ! A15 A(3,4,20) 109.3557 -DE/DX = 0.0 ! ! A16 A(5,4,8) 104.9215 -DE/DX = 0.0 ! ! A17 A(5,4,20) 111.9965 -DE/DX = 0.0 ! ! A18 A(8,4,20) 107.2745 -DE/DX = 0.0 ! ! A19 A(4,5,9) 104.9214 -DE/DX = 0.0 ! ! A20 A(4,5,10) 109.5188 -DE/DX = 0.0 ! ! A21 A(4,5,19) 111.9966 -DE/DX = 0.0 ! ! A22 A(9,5,10) 113.7508 -DE/DX = 0.0 ! ! A23 A(9,5,19) 107.2743 -DE/DX = 0.0 ! ! A24 A(10,5,19) 109.3555 -DE/DX = 0.0 ! ! A25 A(4,8,16) 108.7575 -DE/DX = 0.0 ! ! A26 A(5,9,16) 108.7574 -DE/DX = 0.0 ! ! A27 A(1,10,5) 108.8347 -DE/DX = 0.0 ! ! A28 A(1,10,11) 112.5826 -DE/DX = 0.0 ! ! A29 A(1,10,12) 108.2597 -DE/DX = 0.0 ! ! A30 A(5,10,11) 109.7826 -DE/DX = 0.0 ! ! A31 A(5,10,12) 106.0766 -DE/DX = 0.0 ! ! A32 A(11,10,12) 111.069 -DE/DX = 0.0 ! ! A33 A(10,12,13) 109.2238 -DE/DX = 0.0 ! ! A34 A(10,12,14) 109.5384 -DE/DX = 0.0 ! ! A35 A(10,12,15) 109.3728 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A37 A(13,12,15) 110.98 -DE/DX = 0.0 ! ! A38 A(14,12,15) 110.8463 -DE/DX = 0.0 ! ! A39 A(3,15,12) 109.3728 -DE/DX = 0.0 ! ! A40 A(3,15,21) 109.2239 -DE/DX = 0.0 ! ! A41 A(3,15,22) 109.5385 -DE/DX = 0.0 ! ! A42 A(12,15,21) 110.98 -DE/DX = 0.0 ! ! A43 A(12,15,22) 110.8463 -DE/DX = 0.0 ! ! A44 A(21,15,22) 106.8328 -DE/DX = 0.0 ! ! A45 A(8,16,9) 108.0348 -DE/DX = 0.0 ! ! A46 A(8,16,17) 110.5274 -DE/DX = 0.0 ! ! A47 A(8,16,18) 108.8077 -DE/DX = 0.0 ! ! A48 A(9,16,17) 110.5277 -DE/DX = 0.0 ! ! A49 A(9,16,18) 108.8076 -DE/DX = 0.0 ! ! A50 A(17,16,18) 110.0784 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9497 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 179.95 -DE/DX = 0.0 ! ! D5 D(2,1,10,5) -57.1267 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -179.0755 -DE/DX = 0.0 ! ! D7 D(2,1,10,12) 57.7487 -DE/DX = 0.0 ! ! D8 D(7,1,10,5) 122.8248 -DE/DX = 0.0 ! ! D9 D(7,1,10,11) 0.876 -DE/DX = 0.0 ! ! D10 D(7,1,10,12) -122.2999 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.1263 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -57.7492 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) 179.0749 -DE/DX = 0.0 ! ! D14 D(6,2,3,4) -122.8247 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) 122.2998 -DE/DX = 0.0 ! ! D16 D(6,2,3,23) -0.8762 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.217 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 62.8129 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -177.2908 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) 62.0675 -DE/DX = 0.0 ! ! D21 D(15,3,4,8) 179.0974 -DE/DX = 0.0 ! ! D22 D(15,3,4,20) -61.0063 -DE/DX = 0.0 ! ! D23 D(23,3,4,5) -177.85 -DE/DX = 0.0 ! ! D24 D(23,3,4,8) -60.8201 -DE/DX = 0.0 ! ! D25 D(23,3,4,20) 59.0762 -DE/DX = 0.0 ! ! D26 D(2,3,15,12) 54.7005 -DE/DX = 0.0 ! ! D27 D(2,3,15,21) -66.9378 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 176.372 -DE/DX = 0.0 ! ! D29 D(4,3,15,12) -61.9711 -DE/DX = 0.0 ! ! D30 D(4,3,15,21) 176.3906 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 59.7005 -DE/DX = 0.0 ! ! D32 D(23,3,15,12) 178.7877 -DE/DX = 0.0 ! ! D33 D(23,3,15,21) 57.1494 -DE/DX = 0.0 ! ! D34 D(23,3,15,22) -59.5408 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 122.4595 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 0.0008 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -121.4953 -DE/DX = 0.0 ! ! D38 D(8,4,5,9) 0.0012 -DE/DX = 0.0 ! ! D39 D(8,4,5,10) -122.4575 -DE/DX = 0.0 ! ! D40 D(8,4,5,19) 116.0465 -DE/DX = 0.0 ! ! D41 D(20,4,5,9) -116.0443 -DE/DX = 0.0 ! ! D42 D(20,4,5,10) 121.497 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) 0.001 -DE/DX = 0.0 ! ! D44 D(3,4,8,16) -106.809 -DE/DX = 0.0 ! ! D45 D(5,4,8,16) 12.8625 -DE/DX = 0.0 ! ! D46 D(20,4,8,16) 132.1242 -DE/DX = 0.0 ! ! D47 D(4,5,9,16) -12.8646 -DE/DX = 0.0 ! ! D48 D(10,5,9,16) 106.807 -DE/DX = 0.0 ! ! D49 D(19,5,9,16) -132.1262 -DE/DX = 0.0 ! ! D50 D(4,5,10,1) 54.2159 -DE/DX = 0.0 ! ! D51 D(4,5,10,11) 177.8492 -DE/DX = 0.0 ! ! D52 D(4,5,10,12) -62.0685 -DE/DX = 0.0 ! ! D53 D(9,5,10,1) -62.814 -DE/DX = 0.0 ! ! D54 D(9,5,10,11) 60.8192 -DE/DX = 0.0 ! ! D55 D(9,5,10,12) -179.0985 -DE/DX = 0.0 ! ! D56 D(19,5,10,1) 177.2897 -DE/DX = 0.0 ! ! D57 D(19,5,10,11) -59.0771 -DE/DX = 0.0 ! ! D58 D(19,5,10,12) 61.0053 -DE/DX = 0.0 ! ! D59 D(4,8,16,9) -21.4774 -DE/DX = 0.0 ! ! D60 D(4,8,16,17) 99.5663 -DE/DX = 0.0 ! ! D61 D(4,8,16,18) -139.4508 -DE/DX = 0.0 ! ! D62 D(5,9,16,8) 21.4783 -DE/DX = 0.0 ! ! D63 D(5,9,16,17) -99.5653 -DE/DX = 0.0 ! ! D64 D(5,9,16,18) 139.4518 -DE/DX = 0.0 ! ! D65 D(1,10,12,13) 66.9375 -DE/DX = 0.0 ! ! D66 D(1,10,12,14) -176.3724 -DE/DX = 0.0 ! ! D67 D(1,10,12,15) -54.7009 -DE/DX = 0.0 ! ! D68 D(5,10,12,13) -176.3908 -DE/DX = 0.0 ! ! D69 D(5,10,12,14) -59.7007 -DE/DX = 0.0 ! ! D70 D(5,10,12,15) 61.9708 -DE/DX = 0.0 ! ! D71 D(11,10,12,13) -57.1497 -DE/DX = 0.0 ! ! D72 D(11,10,12,14) 59.5404 -DE/DX = 0.0 ! ! D73 D(11,10,12,15) -178.788 -DE/DX = 0.0 ! ! D74 D(10,12,15,3) 0.0003 -DE/DX = 0.0 ! ! D75 D(10,12,15,21) 120.5734 -DE/DX = 0.0 ! ! D76 D(10,12,15,22) -120.8794 -DE/DX = 0.0 ! ! D77 D(13,12,15,3) -120.5727 -DE/DX = 0.0 ! ! D78 D(13,12,15,21) 0.0003 -DE/DX = 0.0 ! ! D79 D(13,12,15,22) 118.5476 -DE/DX = 0.0 ! ! D80 D(14,12,15,3) 120.88 -DE/DX = 0.0 ! ! D81 D(14,12,15,21) -118.547 -DE/DX = 0.0 ! ! D82 D(14,12,15,22) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627728 -0.668814 1.487517 2 6 0 0.627850 0.669934 1.486958 3 6 0 0.733249 1.294532 0.115114 4 6 0 -0.434646 0.776615 -0.761340 5 6 0 -0.434775 -0.777192 -0.760699 6 1 0 0.558168 1.278705 2.384370 7 1 0 0.557935 -1.276822 2.385439 8 8 0 -1.723092 1.143846 -0.275968 9 8 0 -1.723293 -1.143805 -0.275052 10 6 0 0.733022 -1.294578 0.116198 11 1 0 0.713960 -2.387810 0.150715 12 6 0 2.039112 -0.778407 -0.556695 13 1 0 2.903775 -1.170000 -0.012500 14 1 0 2.103996 -1.169384 -1.580083 15 6 0 2.039245 0.777572 -0.557351 16 6 0 -2.343542 0.000295 0.276675 17 1 0 -2.247115 0.000728 1.372183 18 1 0 -3.402689 0.000273 -0.008078 19 1 0 -0.339099 -1.188521 -1.773214 20 1 0 -0.338918 1.187091 -1.774197 21 1 0 2.903979 1.169474 -0.013490 22 1 0 2.104192 1.167675 -1.581067 23 1 0 0.714377 2.387796 0.148716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397782 1.511022 0.000000 4 C 2.876676 2.489000 1.549319 0.000000 5 C 2.489003 2.876683 2.534437 1.553807 0.000000 6 H 2.145231 1.086650 2.276056 3.336655 3.886401 7 H 1.086650 2.145231 3.434672 3.886391 3.336658 8 O 3.452820 2.976479 2.491839 1.424969 2.363283 9 O 2.976502 3.452854 3.483148 2.363282 1.424969 10 C 1.511021 2.397781 2.589111 2.534435 1.549318 11 H 2.179318 3.338078 3.682565 3.487797 2.178155 12 C 2.486528 2.875043 2.540410 2.929070 2.482284 13 H 2.771576 3.288399 3.286546 3.936385 3.443838 14 H 3.440946 3.868958 3.289912 3.301811 2.696398 15 C 2.875048 2.486528 1.557268 2.482287 2.929064 16 C 3.277543 3.277555 3.341825 2.307386 2.307384 17 H 2.954033 2.954054 3.483781 2.904990 2.904983 18 H 4.350717 4.350727 4.335467 3.159018 3.159019 19 H 3.440526 3.875250 3.298676 2.212414 1.097056 20 H 3.875251 3.440526 2.174990 1.097056 2.212413 21 H 3.288411 2.771579 2.178129 3.443840 3.936382 22 H 3.868960 3.440946 2.184629 2.696400 3.301797 23 H 3.338078 2.179318 1.093943 2.178155 3.487798 6 7 8 9 10 6 H 0.000000 7 H 2.555527 0.000000 8 O 3.507097 4.259789 0.000000 9 O 4.259829 3.507122 2.287650 0.000000 10 C 3.434672 2.276055 3.483131 2.491845 0.000000 11 H 4.296141 2.500527 4.312061 2.769301 1.093943 12 C 3.882625 3.331435 4.234152 3.790584 1.557270 13 H 4.152472 3.356261 5.179884 4.634585 2.178131 14 H 4.909136 4.257606 4.658149 4.043748 2.184630 15 C 3.331434 3.882631 3.790582 4.234156 2.540412 16 C 3.807444 3.807424 1.413534 1.413533 3.341810 17 H 3.244589 3.244553 2.073095 2.073097 3.483753 18 H 4.800686 4.800671 2.049529 2.049527 4.335457 19 H 4.917093 4.255216 3.097921 2.040217 2.174987 20 H 4.255213 4.917091 2.040219 3.097903 3.298686 21 H 3.356263 4.152487 4.634581 5.179896 3.286553 22 H 4.257607 4.909139 4.043754 4.658138 3.289910 23 H 2.500527 4.296141 2.769300 4.312078 3.682565 11 12 13 14 15 11 H 0.000000 12 C 2.201508 0.000000 13 H 2.510975 1.094137 0.000000 14 H 2.532276 1.097449 1.759819 0.000000 15 C 3.503910 1.555979 2.199389 2.200184 0.000000 16 C 3.881653 4.528635 5.384008 4.959465 4.528640 17 H 3.995631 4.764386 5.460735 5.386762 4.764397 18 H 4.761823 5.524538 6.414129 5.844902 5.524540 19 H 2.499746 2.702591 3.690080 2.450791 3.316680 20 H 4.194492 3.316704 4.378872 3.399778 2.702607 21 H 4.180600 2.199388 2.339474 2.926507 1.094137 22 H 4.192051 2.200184 2.926510 2.337060 1.097449 23 H 4.775607 3.503909 4.180595 4.192054 2.201506 16 17 18 19 20 16 C 0.000000 17 H 1.099744 0.000000 18 H 1.096758 1.800131 0.000000 19 H 3.103727 3.866312 3.730217 0.000000 20 H 3.103719 3.866314 3.730202 2.375612 0.000000 21 H 5.384018 5.460754 6.414135 4.378849 3.690092 22 H 4.959467 5.386773 5.844900 3.399742 2.450808 23 H 3.881675 3.995673 4.761836 4.194481 2.499743 21 22 23 21 H 0.000000 22 H 1.759819 0.000000 23 H 2.510972 2.532278 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 -0.632211 0.669351 1.479912 2 6 0 -0.632224 -0.669398 1.479890 3 6 0 -0.731382 -1.294556 0.107837 4 6 0 0.440415 -0.776896 -0.763547 5 6 0 0.440417 0.776911 -0.763531 6 1 0 -0.566543 -1.277802 2.377854 7 1 0 -0.566520 1.277725 2.377895 8 8 0 1.726687 -1.143826 -0.272218 9 8 0 1.726701 1.143824 -0.272222 10 6 0 -0.731367 1.294555 0.107879 11 1 0 -0.712548 2.387802 0.142042 12 6 0 -2.034366 0.778006 -0.570693 13 1 0 -2.901507 1.169747 -0.030563 14 1 0 -2.094662 1.168566 -1.594520 15 6 0 -2.034372 -0.777973 -0.570722 16 6 0 2.344545 -0.000003 0.282759 17 1 0 2.243176 -0.000003 1.377821 18 1 0 3.404967 -0.000008 0.002788 19 1 0 0.349277 1.187825 -1.776633 20 1 0 0.349292 -1.187788 -1.776660 21 1 0 -2.901520 -1.169727 -0.030612 22 1 0 -2.094666 -1.168493 -1.594565 23 1 0 -0.712574 -2.387805 0.141964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406867 1.1622980 1.0592413 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 -0.028431 -0.026687 -0.047095 2 C 0.664726 4.941697 0.360505 -0.026687 -0.028432 0.367828 3 C -0.045469 0.360505 5.082384 0.343219 -0.048107 -0.042708 4 C -0.028431 -0.026687 0.343219 4.892630 0.331143 0.002309 5 C -0.026687 -0.028432 -0.048107 0.331143 4.892629 0.000063 6 H -0.047095 0.367828 -0.042708 0.002309 0.000063 0.592201 7 H 0.367828 -0.047095 0.005446 0.000063 0.002309 -0.006758 8 O -0.000935 0.005344 -0.049862 0.246286 -0.036360 0.000132 9 O 0.005344 -0.000935 0.000024 -0.036361 0.246287 -0.000027 10 C 0.360506 -0.045469 0.008009 -0.048107 0.343218 0.005446 11 H -0.036686 0.006232 0.000148 0.005480 -0.037270 -0.000137 12 C -0.029883 -0.030771 -0.043914 -0.016249 -0.033795 -0.000116 13 H -0.004543 0.002201 0.001518 0.000220 0.003783 -0.000009 14 H 0.005205 0.000968 0.001133 0.001435 -0.005205 0.000018 15 C -0.030771 -0.029883 0.327552 -0.033795 -0.016249 0.003026 16 C 0.001171 0.001171 0.000408 -0.059602 -0.059601 -0.000082 17 H 0.001423 0.001422 0.002649 0.001235 0.001235 0.000313 18 H 0.000368 0.000368 -0.000444 0.003252 0.003253 -0.000003 19 H 0.005960 0.000872 0.002838 -0.034798 0.365726 0.000019 20 H 0.000872 0.005960 -0.064674 0.365725 -0.034798 -0.000173 21 H 0.002201 -0.004543 -0.025572 0.003783 0.000220 0.000506 22 H 0.000968 0.005205 -0.036319 -0.005205 0.001435 -0.000170 23 H 0.006232 -0.036686 0.369219 -0.037270 0.005480 -0.005661 7 8 9 10 11 12 1 C 0.367828 -0.000935 0.005344 0.360506 -0.036686 -0.029883 2 C -0.047095 0.005344 -0.000935 -0.045469 0.006232 -0.030771 3 C 0.005446 -0.049862 0.000024 0.008009 0.000148 -0.043914 4 C 0.000063 0.246286 -0.036361 -0.048107 0.005480 -0.016249 5 C 0.002309 -0.036360 0.246287 0.343218 -0.037270 -0.033795 6 H -0.006758 0.000132 -0.000027 0.005446 -0.000137 -0.000116 7 H 0.592201 -0.000027 0.000132 -0.042708 -0.005661 0.003026 8 O -0.000027 8.247640 -0.048661 0.000023 -0.000065 0.000215 9 O 0.000132 -0.048661 8.247637 -0.049861 0.000432 0.002811 10 C -0.042708 0.000023 -0.049861 5.082384 0.369219 0.327552 11 H -0.005661 -0.000065 0.000432 0.369219 0.606830 -0.036562 12 C 0.003026 0.000215 0.002811 0.327552 -0.036562 5.111681 13 H 0.000506 0.000001 -0.000061 -0.025572 -0.002562 0.367222 14 H -0.000170 0.000001 0.000069 -0.036319 -0.001858 0.360620 15 C -0.000116 0.002811 0.000215 -0.043913 0.005288 0.351543 16 C -0.000082 0.264797 0.264798 0.000408 -0.000365 -0.000047 17 H 0.000313 -0.049626 -0.049626 0.002649 0.000090 -0.000086 18 H -0.000003 -0.034084 -0.034085 -0.000444 -0.000004 0.000014 19 H -0.000173 0.002296 -0.041649 -0.064674 -0.003932 0.000160 20 H 0.000019 -0.041649 0.002296 0.002838 -0.000193 0.000491 21 H -0.000009 -0.000061 0.000001 0.001518 -0.000133 -0.030269 22 H 0.000018 0.000069 0.000001 0.001133 -0.000157 -0.032473 23 H -0.000137 0.000432 -0.000065 0.000148 0.000001 0.005288 13 14 15 16 17 18 1 C -0.004543 0.005205 -0.030771 0.001171 0.001423 0.000368 2 C 0.002201 0.000968 -0.029883 0.001171 0.001422 0.000368 3 C 0.001518 0.001133 0.327552 0.000408 0.002649 -0.000444 4 C 0.000220 0.001435 -0.033795 -0.059602 0.001235 0.003252 5 C 0.003783 -0.005205 -0.016249 -0.059601 0.001235 0.003253 6 H -0.000009 0.000018 0.003026 -0.000082 0.000313 -0.000003 7 H 0.000506 -0.000170 -0.000116 -0.000082 0.000313 -0.000003 8 O 0.000001 0.000001 0.002811 0.264797 -0.049626 -0.034084 9 O -0.000061 0.000069 0.000215 0.264798 -0.049626 -0.034085 10 C -0.025572 -0.036319 -0.043913 0.000408 0.002649 -0.000444 11 H -0.002562 -0.001858 0.005288 -0.000365 0.000090 -0.000004 12 C 0.367222 0.360620 0.351543 -0.000047 -0.000086 0.000014 13 H 0.583397 -0.036783 -0.030269 0.000002 0.000001 0.000000 14 H -0.036783 0.605968 -0.032473 -0.000008 -0.000003 0.000000 15 C -0.030269 -0.032473 5.111680 -0.000047 -0.000086 0.000014 16 C 0.000002 -0.000008 -0.000047 4.639606 0.358832 0.364983 17 H 0.000001 -0.000003 -0.000086 0.358832 0.673620 -0.069857 18 H 0.000000 0.000000 0.000014 0.364983 -0.069857 0.627350 19 H -0.000230 0.006535 0.000491 0.006309 -0.000527 0.000260 20 H 0.000020 -0.000441 0.000160 0.006308 -0.000527 0.000260 21 H -0.009863 0.004279 0.367223 0.000002 0.000001 0.000000 22 H 0.004279 -0.008683 0.360620 -0.000008 -0.000003 0.000000 23 H -0.000133 -0.000157 -0.036562 -0.000365 0.000090 -0.000004 19 20 21 22 23 1 C 0.005960 0.000872 0.002201 0.000968 0.006232 2 C 0.000872 0.005960 -0.004543 0.005205 -0.036686 3 C 0.002838 -0.064674 -0.025572 -0.036319 0.369219 4 C -0.034798 0.365725 0.003783 -0.005205 -0.037270 5 C 0.365726 -0.034798 0.000220 0.001435 0.005480 6 H 0.000019 -0.000173 0.000506 -0.000170 -0.005661 7 H -0.000173 0.000019 -0.000009 0.000018 -0.000137 8 O 0.002296 -0.041649 -0.000061 0.000069 0.000432 9 O -0.041649 0.002296 0.000001 0.000001 -0.000065 10 C -0.064674 0.002838 0.001518 0.001133 0.000148 11 H -0.003932 -0.000193 -0.000133 -0.000157 0.000001 12 C 0.000160 0.000491 -0.030269 -0.032473 0.005288 13 H -0.000230 0.000020 -0.009863 0.004279 -0.000133 14 H 0.006535 -0.000441 0.004279 -0.008683 -0.000157 15 C 0.000491 0.000160 0.367223 0.360620 -0.036562 16 C 0.006309 0.006308 0.000002 -0.000008 -0.000365 17 H -0.000527 -0.000527 0.000001 -0.000003 0.000090 18 H 0.000260 0.000260 0.000000 0.000000 -0.000004 19 H 0.627299 -0.005568 0.000020 -0.000441 -0.000193 20 H -0.005568 0.627300 -0.000230 0.006535 -0.003932 21 H 0.000020 -0.000230 0.583397 -0.036783 -0.002562 22 H -0.000441 0.006535 -0.036783 0.605968 -0.001858 23 H -0.000193 -0.003932 -0.002562 -0.001858 0.606830 Mulliken charges: 1 1 C -0.113998 2 C -0.113997 3 C -0.147983 4 C 0.129724 5 C 0.129724 6 H 0.131078 7 H 0.131078 8 O -0.508717 9 O -0.508716 10 C -0.147984 11 H 0.131865 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C -0.276459 16 C 0.211412 17 H 0.126467 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.146875 22 H 0.135870 23 H 0.131865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C 0.017081 3 C -0.016118 4 C 0.263125 5 C 0.263126 8 O -0.508717 9 O -0.508716 10 C -0.016119 12 C 0.006286 15 C 0.006286 16 C 0.476685 Electronic spatial extent (au): = 1343.1033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= -0.0001 ZZZ= -1.2828 XYY= -6.8158 XXY= -0.0002 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7017 YYYY= -445.6100 ZZZZ= -349.6684 XXXY= -0.0003 XXXZ= 5.4140 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8156 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066605843D+02 E-N=-2.515053853271D+03 KE= 4.960199762630D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d)|C9H12O2|SL8514|02- Mar-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity int=grid=ultra fine||ex2 endo pdt b3lyp 631gd||0,1|C,0.6277275434,-0.6688142731,1.487 5172754|C,0.6278499082,0.6699342256,1.4869575204|C,0.7332493443,1.2945 323118,0.1151137248|C,-0.4346456464,0.7766151184,-0.7613401797|C,-0.43 47748162,-0.7771916925,-0.7606991859|H,0.5581675116,1.2787054894,2.384 3703312|H,0.5579348451,-1.2768216365,2.385439138|O,-1.7230918335,1.143 8455323,-0.2759682294|O,-1.723292972,-1.1438046424,-0.2750521169|C,0.7 330219609,-1.2945784608,0.1161975837|H,0.7139598756,-2.3878104856,0.15 07146749|C,2.0391121145,-0.7784074737,-0.5566952223|H,2.9037753058,-1. 1699999337,-0.0125001344|H,2.1039959956,-1.1693843045,-1.5800825462|C, 2.0392453794,0.7775717989,-0.5573507884|C,-2.3435415391,0.0002951798,0 .2766748524|H,-2.2471153043,0.0007280515,1.3721832328|H,-3.4026890931, 0.0002726759,-0.0080783001|H,-0.339098501,-1.1885207405,-1.7732141882| H,-0.3389183803,1.1870912853,-1.774196803|H,2.903979179,1.1694737759,- 0.0134903145|H,2.1041915281,1.1676749802,-1.5810674714|H,0.7143765946, 2.3877962185,0.1487161468||Version=EM64W-G09RevD.01|State=1-A|HF=-500. 5857096|RMSD=4.121e-009|RMSF=2.688e-005|Dipole=0.6590041,-0.0000443,0. 0376525|Quadrupole=-0.6950603,-1.3340765,2.0291368,-0.0006452,-1.46119 16,0.0014651|PG=C01 [X(C9H12O2)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 13 minutes 5.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 11:57:54 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_b3lyp_631gd.chk" ------------------------ ex2 endo pdt b3lyp 631gd ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6277275434,-0.6688142731,1.4875172754 C,0,0.6278499082,0.6699342256,1.4869575204 C,0,0.7332493443,1.2945323118,0.1151137248 C,0,-0.4346456464,0.7766151184,-0.7613401797 C,0,-0.4347748162,-0.7771916925,-0.7606991859 H,0,0.5581675116,1.2787054894,2.3843703312 H,0,0.5579348451,-1.2768216365,2.385439138 O,0,-1.7230918335,1.1438455323,-0.2759682294 O,0,-1.723292972,-1.1438046424,-0.2750521169 C,0,0.7330219609,-1.2945784608,0.1161975837 H,0,0.7139598756,-2.3878104856,0.1507146749 C,0,2.0391121145,-0.7784074737,-0.5566952223 H,0,2.9037753058,-1.1699999337,-0.0125001344 H,0,2.1039959956,-1.1693843045,-1.5800825462 C,0,2.0392453794,0.7775717989,-0.5573507884 C,0,-2.3435415391,0.0002951798,0.2766748524 H,0,-2.2471153043,0.0007280515,1.3721832328 H,0,-3.4026890931,0.0002726759,-0.0080783001 H,0,-0.339098501,-1.1885207405,-1.7732141882 H,0,-0.3389183803,1.1870912853,-1.774196803 H,0,2.903979179,1.1694737759,-0.0134903145 H,0,2.1041915281,1.1676749802,-1.5810674714 H,0,0.7143765946,2.3877962185,0.1487161468 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.511 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(3,23) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5538 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.425 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0971 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.425 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.5493 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.0971 calculate D2E/DX2 analytically ! ! R15 R(8,16) 1.4135 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.4135 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0939 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.5573 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.556 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(15,22) 1.0974 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.0997 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 124.0472 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.4405 calculate D2E/DX2 analytically ! ! A3 A(7,1,10) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 124.0473 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.8344 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 108.2597 calculate D2E/DX2 analytically ! ! A9 A(2,3,23) 112.5825 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 106.0768 calculate D2E/DX2 analytically ! ! A11 A(4,3,23) 109.7825 calculate D2E/DX2 analytically ! ! A12 A(15,3,23) 111.0691 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.5188 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 113.7503 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 109.3557 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 104.9215 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 111.9965 calculate D2E/DX2 analytically ! ! A18 A(8,4,20) 107.2745 calculate D2E/DX2 analytically ! ! A19 A(4,5,9) 104.9214 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 111.9966 calculate D2E/DX2 analytically ! ! A22 A(9,5,10) 113.7508 calculate D2E/DX2 analytically ! ! A23 A(9,5,19) 107.2743 calculate D2E/DX2 analytically ! ! A24 A(10,5,19) 109.3555 calculate D2E/DX2 analytically ! ! A25 A(4,8,16) 108.7575 calculate D2E/DX2 analytically ! ! A26 A(5,9,16) 108.7574 calculate D2E/DX2 analytically ! ! A27 A(1,10,5) 108.8347 calculate D2E/DX2 analytically ! ! A28 A(1,10,11) 112.5826 calculate D2E/DX2 analytically ! ! A29 A(1,10,12) 108.2597 calculate D2E/DX2 analytically ! ! A30 A(5,10,11) 109.7826 calculate D2E/DX2 analytically ! ! A31 A(5,10,12) 106.0766 calculate D2E/DX2 analytically ! ! A32 A(11,10,12) 111.069 calculate D2E/DX2 analytically ! ! A33 A(10,12,13) 109.2238 calculate D2E/DX2 analytically ! ! A34 A(10,12,14) 109.5384 calculate D2E/DX2 analytically ! ! A35 A(10,12,15) 109.3728 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A37 A(13,12,15) 110.98 calculate D2E/DX2 analytically ! ! A38 A(14,12,15) 110.8463 calculate D2E/DX2 analytically ! ! A39 A(3,15,12) 109.3728 calculate D2E/DX2 analytically ! ! A40 A(3,15,21) 109.2239 calculate D2E/DX2 analytically ! ! A41 A(3,15,22) 109.5385 calculate D2E/DX2 analytically ! ! A42 A(12,15,21) 110.98 calculate D2E/DX2 analytically ! ! A43 A(12,15,22) 110.8463 calculate D2E/DX2 analytically ! ! A44 A(21,15,22) 106.8328 calculate D2E/DX2 analytically ! ! A45 A(8,16,9) 108.0348 calculate D2E/DX2 analytically ! ! A46 A(8,16,17) 110.5274 calculate D2E/DX2 analytically ! ! A47 A(8,16,18) 108.8077 calculate D2E/DX2 analytically ! ! A48 A(9,16,17) 110.5277 calculate D2E/DX2 analytically ! ! A49 A(9,16,18) 108.8076 calculate D2E/DX2 analytically ! ! A50 A(17,16,18) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -179.9497 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) 179.95 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,5) -57.1267 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -179.0755 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,12) 57.7487 calculate D2E/DX2 analytically ! ! D8 D(7,1,10,5) 122.8248 calculate D2E/DX2 analytically ! ! D9 D(7,1,10,11) 0.876 calculate D2E/DX2 analytically ! ! D10 D(7,1,10,12) -122.2999 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.1263 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) -57.7492 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,23) 179.0749 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,4) -122.8247 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,15) 122.2998 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,23) -0.8762 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.217 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 62.8129 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) -177.2908 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,5) 62.0675 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,8) 179.0974 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,20) -61.0063 calculate D2E/DX2 analytically ! ! D23 D(23,3,4,5) -177.85 calculate D2E/DX2 analytically ! ! D24 D(23,3,4,8) -60.8201 calculate D2E/DX2 analytically ! ! D25 D(23,3,4,20) 59.0762 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,12) 54.7005 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,21) -66.9378 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 176.372 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,12) -61.9711 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,21) 176.3906 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) 59.7005 calculate D2E/DX2 analytically ! ! D32 D(23,3,15,12) 178.7877 calculate D2E/DX2 analytically ! ! D33 D(23,3,15,21) 57.1494 calculate D2E/DX2 analytically ! ! D34 D(23,3,15,22) -59.5408 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) 122.4595 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,10) 0.0008 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -121.4953 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,9) 0.0012 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,10) -122.4575 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,19) 116.0465 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,9) -116.0443 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,10) 121.497 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,19) 0.001 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,16) -106.809 calculate D2E/DX2 analytically ! ! D45 D(5,4,8,16) 12.8625 calculate D2E/DX2 analytically ! ! D46 D(20,4,8,16) 132.1242 calculate D2E/DX2 analytically ! ! D47 D(4,5,9,16) -12.8646 calculate D2E/DX2 analytically ! ! D48 D(10,5,9,16) 106.807 calculate D2E/DX2 analytically ! ! D49 D(19,5,9,16) -132.1262 calculate D2E/DX2 analytically ! ! D50 D(4,5,10,1) 54.2159 calculate D2E/DX2 analytically ! ! D51 D(4,5,10,11) 177.8492 calculate D2E/DX2 analytically ! ! D52 D(4,5,10,12) -62.0685 calculate D2E/DX2 analytically ! ! D53 D(9,5,10,1) -62.814 calculate D2E/DX2 analytically ! ! D54 D(9,5,10,11) 60.8192 calculate D2E/DX2 analytically ! ! D55 D(9,5,10,12) -179.0985 calculate D2E/DX2 analytically ! ! D56 D(19,5,10,1) 177.2897 calculate D2E/DX2 analytically ! ! D57 D(19,5,10,11) -59.0771 calculate D2E/DX2 analytically ! ! D58 D(19,5,10,12) 61.0053 calculate D2E/DX2 analytically ! ! D59 D(4,8,16,9) -21.4774 calculate D2E/DX2 analytically ! ! D60 D(4,8,16,17) 99.5663 calculate D2E/DX2 analytically ! ! D61 D(4,8,16,18) -139.4508 calculate D2E/DX2 analytically ! ! D62 D(5,9,16,8) 21.4783 calculate D2E/DX2 analytically ! ! D63 D(5,9,16,17) -99.5653 calculate D2E/DX2 analytically ! ! D64 D(5,9,16,18) 139.4518 calculate D2E/DX2 analytically ! ! D65 D(1,10,12,13) 66.9375 calculate D2E/DX2 analytically ! ! D66 D(1,10,12,14) -176.3724 calculate D2E/DX2 analytically ! ! D67 D(1,10,12,15) -54.7009 calculate D2E/DX2 analytically ! ! D68 D(5,10,12,13) -176.3908 calculate D2E/DX2 analytically ! ! D69 D(5,10,12,14) -59.7007 calculate D2E/DX2 analytically ! ! D70 D(5,10,12,15) 61.9708 calculate D2E/DX2 analytically ! ! D71 D(11,10,12,13) -57.1497 calculate D2E/DX2 analytically ! ! D72 D(11,10,12,14) 59.5404 calculate D2E/DX2 analytically ! ! D73 D(11,10,12,15) -178.788 calculate D2E/DX2 analytically ! ! D74 D(10,12,15,3) 0.0003 calculate D2E/DX2 analytically ! ! D75 D(10,12,15,21) 120.5734 calculate D2E/DX2 analytically ! ! D76 D(10,12,15,22) -120.8794 calculate D2E/DX2 analytically ! ! D77 D(13,12,15,3) -120.5727 calculate D2E/DX2 analytically ! ! D78 D(13,12,15,21) 0.0003 calculate D2E/DX2 analytically ! ! D79 D(13,12,15,22) 118.5476 calculate D2E/DX2 analytically ! ! D80 D(14,12,15,3) 120.88 calculate D2E/DX2 analytically ! ! D81 D(14,12,15,21) -118.547 calculate D2E/DX2 analytically ! ! D82 D(14,12,15,22) 0.0003 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 0.627728 -0.668814 1.487517 2 6 0 0.627850 0.669934 1.486958 3 6 0 0.733249 1.294532 0.115114 4 6 0 -0.434646 0.776615 -0.761340 5 6 0 -0.434775 -0.777192 -0.760699 6 1 0 0.558168 1.278705 2.384370 7 1 0 0.557935 -1.276822 2.385439 8 8 0 -1.723092 1.143846 -0.275968 9 8 0 -1.723293 -1.143805 -0.275052 10 6 0 0.733022 -1.294578 0.116198 11 1 0 0.713960 -2.387810 0.150715 12 6 0 2.039112 -0.778407 -0.556695 13 1 0 2.903775 -1.170000 -0.012500 14 1 0 2.103996 -1.169384 -1.580083 15 6 0 2.039245 0.777572 -0.557351 16 6 0 -2.343542 0.000295 0.276675 17 1 0 -2.247115 0.000728 1.372183 18 1 0 -3.402689 0.000273 -0.008078 19 1 0 -0.339099 -1.188521 -1.773214 20 1 0 -0.338918 1.187091 -1.774197 21 1 0 2.903979 1.169474 -0.013490 22 1 0 2.104192 1.167675 -1.581067 23 1 0 0.714377 2.387796 0.148716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397782 1.511022 0.000000 4 C 2.876676 2.489000 1.549319 0.000000 5 C 2.489003 2.876683 2.534437 1.553807 0.000000 6 H 2.145231 1.086650 2.276056 3.336655 3.886401 7 H 1.086650 2.145231 3.434672 3.886391 3.336658 8 O 3.452820 2.976479 2.491839 1.424969 2.363283 9 O 2.976502 3.452854 3.483148 2.363282 1.424969 10 C 1.511021 2.397781 2.589111 2.534435 1.549318 11 H 2.179318 3.338078 3.682565 3.487797 2.178155 12 C 2.486528 2.875043 2.540410 2.929070 2.482284 13 H 2.771576 3.288399 3.286546 3.936385 3.443838 14 H 3.440946 3.868958 3.289912 3.301811 2.696398 15 C 2.875048 2.486528 1.557268 2.482287 2.929064 16 C 3.277543 3.277555 3.341825 2.307386 2.307384 17 H 2.954033 2.954054 3.483781 2.904990 2.904983 18 H 4.350717 4.350727 4.335467 3.159018 3.159019 19 H 3.440526 3.875250 3.298676 2.212414 1.097056 20 H 3.875251 3.440526 2.174990 1.097056 2.212413 21 H 3.288411 2.771579 2.178129 3.443840 3.936382 22 H 3.868960 3.440946 2.184629 2.696400 3.301797 23 H 3.338078 2.179318 1.093943 2.178155 3.487798 6 7 8 9 10 6 H 0.000000 7 H 2.555527 0.000000 8 O 3.507097 4.259789 0.000000 9 O 4.259829 3.507122 2.287650 0.000000 10 C 3.434672 2.276055 3.483131 2.491845 0.000000 11 H 4.296141 2.500527 4.312061 2.769301 1.093943 12 C 3.882625 3.331435 4.234152 3.790584 1.557270 13 H 4.152472 3.356261 5.179884 4.634585 2.178131 14 H 4.909136 4.257606 4.658149 4.043748 2.184630 15 C 3.331434 3.882631 3.790582 4.234156 2.540412 16 C 3.807444 3.807424 1.413534 1.413533 3.341810 17 H 3.244589 3.244553 2.073095 2.073097 3.483753 18 H 4.800686 4.800671 2.049529 2.049527 4.335457 19 H 4.917093 4.255216 3.097921 2.040217 2.174987 20 H 4.255213 4.917091 2.040219 3.097903 3.298686 21 H 3.356263 4.152487 4.634581 5.179896 3.286553 22 H 4.257607 4.909139 4.043754 4.658138 3.289910 23 H 2.500527 4.296141 2.769300 4.312078 3.682565 11 12 13 14 15 11 H 0.000000 12 C 2.201508 0.000000 13 H 2.510975 1.094137 0.000000 14 H 2.532276 1.097449 1.759819 0.000000 15 C 3.503910 1.555979 2.199389 2.200184 0.000000 16 C 3.881653 4.528635 5.384008 4.959465 4.528640 17 H 3.995631 4.764386 5.460735 5.386762 4.764397 18 H 4.761823 5.524538 6.414129 5.844902 5.524540 19 H 2.499746 2.702591 3.690080 2.450791 3.316680 20 H 4.194492 3.316704 4.378872 3.399778 2.702607 21 H 4.180600 2.199388 2.339474 2.926507 1.094137 22 H 4.192051 2.200184 2.926510 2.337060 1.097449 23 H 4.775607 3.503909 4.180595 4.192054 2.201506 16 17 18 19 20 16 C 0.000000 17 H 1.099744 0.000000 18 H 1.096758 1.800131 0.000000 19 H 3.103727 3.866312 3.730217 0.000000 20 H 3.103719 3.866314 3.730202 2.375612 0.000000 21 H 5.384018 5.460754 6.414135 4.378849 3.690092 22 H 4.959467 5.386773 5.844900 3.399742 2.450808 23 H 3.881675 3.995673 4.761836 4.194481 2.499743 21 22 23 21 H 0.000000 22 H 1.759819 0.000000 23 H 2.510972 2.532278 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 -0.632211 0.669351 1.479912 2 6 0 -0.632224 -0.669398 1.479890 3 6 0 -0.731382 -1.294556 0.107837 4 6 0 0.440415 -0.776896 -0.763547 5 6 0 0.440417 0.776911 -0.763531 6 1 0 -0.566543 -1.277802 2.377854 7 1 0 -0.566520 1.277725 2.377895 8 8 0 1.726687 -1.143826 -0.272218 9 8 0 1.726701 1.143824 -0.272222 10 6 0 -0.731367 1.294555 0.107879 11 1 0 -0.712548 2.387802 0.142042 12 6 0 -2.034366 0.778006 -0.570693 13 1 0 -2.901507 1.169747 -0.030563 14 1 0 -2.094662 1.168566 -1.594520 15 6 0 -2.034372 -0.777973 -0.570722 16 6 0 2.344545 -0.000003 0.282759 17 1 0 2.243176 -0.000003 1.377821 18 1 0 3.404967 -0.000008 0.002788 19 1 0 0.349277 1.187825 -1.776633 20 1 0 0.349292 -1.187788 -1.776660 21 1 0 -2.901520 -1.169727 -0.030612 22 1 0 -2.094666 -1.168493 -1.594565 23 1 0 -0.712574 -2.387805 0.141964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406867 1.1622980 1.0592413 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 674.9066605843 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.22D-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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.39D-13 8.40D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.664726 -0.045469 -0.028431 -0.026687 -0.047095 2 C 0.664726 4.941697 0.360505 -0.026687 -0.028432 0.367828 3 C -0.045469 0.360505 5.082383 0.343219 -0.048107 -0.042708 4 C -0.028431 -0.026687 0.343219 4.892630 0.331143 0.002309 5 C -0.026687 -0.028432 -0.048107 0.331143 4.892629 0.000063 6 H -0.047095 0.367828 -0.042708 0.002309 0.000063 0.592201 7 H 0.367828 -0.047095 0.005446 0.000063 0.002309 -0.006758 8 O -0.000935 0.005344 -0.049862 0.246286 -0.036360 0.000132 9 O 0.005344 -0.000935 0.000024 -0.036361 0.246287 -0.000027 10 C 0.360506 -0.045469 0.008009 -0.048107 0.343218 0.005446 11 H -0.036686 0.006232 0.000148 0.005480 -0.037270 -0.000137 12 C -0.029883 -0.030771 -0.043914 -0.016249 -0.033795 -0.000116 13 H -0.004543 0.002201 0.001518 0.000220 0.003783 -0.000009 14 H 0.005205 0.000968 0.001133 0.001435 -0.005205 0.000018 15 C -0.030771 -0.029883 0.327552 -0.033795 -0.016249 0.003026 16 C 0.001171 0.001171 0.000408 -0.059602 -0.059601 -0.000082 17 H 0.001423 0.001422 0.002649 0.001235 0.001235 0.000313 18 H 0.000368 0.000368 -0.000444 0.003252 0.003253 -0.000003 19 H 0.005960 0.000872 0.002838 -0.034798 0.365726 0.000019 20 H 0.000872 0.005960 -0.064674 0.365725 -0.034798 -0.000173 21 H 0.002201 -0.004543 -0.025572 0.003783 0.000220 0.000506 22 H 0.000968 0.005205 -0.036319 -0.005205 0.001435 -0.000170 23 H 0.006232 -0.036686 0.369219 -0.037270 0.005480 -0.005661 7 8 9 10 11 12 1 C 0.367828 -0.000935 0.005344 0.360506 -0.036686 -0.029883 2 C -0.047095 0.005344 -0.000935 -0.045469 0.006232 -0.030771 3 C 0.005446 -0.049862 0.000024 0.008009 0.000148 -0.043914 4 C 0.000063 0.246286 -0.036361 -0.048107 0.005480 -0.016249 5 C 0.002309 -0.036360 0.246287 0.343218 -0.037270 -0.033795 6 H -0.006758 0.000132 -0.000027 0.005446 -0.000137 -0.000116 7 H 0.592201 -0.000027 0.000132 -0.042708 -0.005661 0.003026 8 O -0.000027 8.247640 -0.048661 0.000023 -0.000065 0.000215 9 O 0.000132 -0.048661 8.247637 -0.049861 0.000432 0.002811 10 C -0.042708 0.000023 -0.049861 5.082384 0.369219 0.327552 11 H -0.005661 -0.000065 0.000432 0.369219 0.606830 -0.036562 12 C 0.003026 0.000215 0.002811 0.327552 -0.036562 5.111682 13 H 0.000506 0.000001 -0.000061 -0.025572 -0.002562 0.367222 14 H -0.000170 0.000001 0.000069 -0.036319 -0.001858 0.360620 15 C -0.000116 0.002811 0.000215 -0.043913 0.005288 0.351543 16 C -0.000082 0.264797 0.264798 0.000408 -0.000365 -0.000047 17 H 0.000313 -0.049626 -0.049626 0.002649 0.000090 -0.000086 18 H -0.000003 -0.034084 -0.034085 -0.000444 -0.000004 0.000014 19 H -0.000173 0.002296 -0.041649 -0.064674 -0.003932 0.000160 20 H 0.000019 -0.041649 0.002296 0.002838 -0.000193 0.000491 21 H -0.000009 -0.000061 0.000001 0.001518 -0.000133 -0.030269 22 H 0.000018 0.000069 0.000001 0.001133 -0.000157 -0.032473 23 H -0.000137 0.000432 -0.000065 0.000148 0.000001 0.005288 13 14 15 16 17 18 1 C -0.004543 0.005205 -0.030771 0.001171 0.001423 0.000368 2 C 0.002201 0.000968 -0.029883 0.001171 0.001422 0.000368 3 C 0.001518 0.001133 0.327552 0.000408 0.002649 -0.000444 4 C 0.000220 0.001435 -0.033795 -0.059602 0.001235 0.003252 5 C 0.003783 -0.005205 -0.016249 -0.059601 0.001235 0.003253 6 H -0.000009 0.000018 0.003026 -0.000082 0.000313 -0.000003 7 H 0.000506 -0.000170 -0.000116 -0.000082 0.000313 -0.000003 8 O 0.000001 0.000001 0.002811 0.264797 -0.049626 -0.034084 9 O -0.000061 0.000069 0.000215 0.264798 -0.049626 -0.034085 10 C -0.025572 -0.036319 -0.043913 0.000408 0.002649 -0.000444 11 H -0.002562 -0.001858 0.005288 -0.000365 0.000090 -0.000004 12 C 0.367222 0.360620 0.351543 -0.000047 -0.000086 0.000014 13 H 0.583397 -0.036783 -0.030269 0.000002 0.000001 0.000000 14 H -0.036783 0.605967 -0.032473 -0.000008 -0.000003 0.000000 15 C -0.030269 -0.032473 5.111680 -0.000047 -0.000086 0.000014 16 C 0.000002 -0.000008 -0.000047 4.639605 0.358832 0.364983 17 H 0.000001 -0.000003 -0.000086 0.358832 0.673620 -0.069857 18 H 0.000000 0.000000 0.000014 0.364983 -0.069857 0.627350 19 H -0.000230 0.006535 0.000491 0.006309 -0.000527 0.000260 20 H 0.000020 -0.000441 0.000160 0.006308 -0.000527 0.000260 21 H -0.009863 0.004279 0.367223 0.000002 0.000001 0.000000 22 H 0.004279 -0.008683 0.360620 -0.000008 -0.000003 0.000000 23 H -0.000133 -0.000157 -0.036562 -0.000365 0.000090 -0.000004 19 20 21 22 23 1 C 0.005960 0.000872 0.002201 0.000968 0.006232 2 C 0.000872 0.005960 -0.004543 0.005205 -0.036686 3 C 0.002838 -0.064674 -0.025572 -0.036319 0.369219 4 C -0.034798 0.365725 0.003783 -0.005205 -0.037270 5 C 0.365726 -0.034798 0.000220 0.001435 0.005480 6 H 0.000019 -0.000173 0.000506 -0.000170 -0.005661 7 H -0.000173 0.000019 -0.000009 0.000018 -0.000137 8 O 0.002296 -0.041649 -0.000061 0.000069 0.000432 9 O -0.041649 0.002296 0.000001 0.000001 -0.000065 10 C -0.064674 0.002838 0.001518 0.001133 0.000148 11 H -0.003932 -0.000193 -0.000133 -0.000157 0.000001 12 C 0.000160 0.000491 -0.030269 -0.032473 0.005288 13 H -0.000230 0.000020 -0.009863 0.004279 -0.000133 14 H 0.006535 -0.000441 0.004279 -0.008683 -0.000157 15 C 0.000491 0.000160 0.367223 0.360620 -0.036562 16 C 0.006309 0.006308 0.000002 -0.000008 -0.000365 17 H -0.000527 -0.000527 0.000001 -0.000003 0.000090 18 H 0.000260 0.000260 0.000000 0.000000 -0.000004 19 H 0.627299 -0.005568 0.000020 -0.000441 -0.000193 20 H -0.005568 0.627300 -0.000230 0.006535 -0.003932 21 H 0.000020 -0.000230 0.583397 -0.036783 -0.002562 22 H -0.000441 0.006535 -0.036783 0.605968 -0.001858 23 H -0.000193 -0.003932 -0.002562 -0.001858 0.606830 Mulliken charges: 1 1 C -0.113999 2 C -0.113997 3 C -0.147983 4 C 0.129724 5 C 0.129724 6 H 0.131078 7 H 0.131078 8 O -0.508717 9 O -0.508716 10 C -0.147983 11 H 0.131865 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C -0.276459 16 C 0.211412 17 H 0.126467 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.146875 22 H 0.135870 23 H 0.131865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C 0.017081 3 C -0.016118 4 C 0.263125 5 C 0.263126 8 O -0.508717 9 O -0.508716 10 C -0.016118 12 C 0.006286 15 C 0.006286 16 C 0.476685 APT charges: 1 1 C -0.035102 2 C -0.035100 3 C 0.049086 4 C 0.434932 5 C 0.434934 6 H 0.011830 7 H 0.011831 8 O -0.688287 9 O -0.688287 10 C 0.049083 11 H -0.043183 12 C 0.091033 13 H -0.040329 14 H -0.042335 15 C 0.091033 16 C 0.839481 17 H -0.093061 18 H -0.079990 19 H -0.070860 20 H -0.070862 21 H -0.040329 22 H -0.042335 23 H -0.043183 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C -0.023270 3 C 0.005903 4 C 0.364070 5 C 0.364075 8 O -0.688287 9 O -0.688287 10 C 0.005900 12 C 0.008369 15 C 0.008369 16 C 0.666429 Electronic spatial extent (au): = 1343.1033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= -0.0001 ZZZ= -1.2828 XYY= -6.8158 XXY= -0.0002 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7018 YYYY= -445.6100 ZZZZ= -349.6684 XXXY= -0.0003 XXXZ= 5.4140 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8156 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066605843D+02 E-N=-2.515053850863D+03 KE= 4.960199754056D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 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 --- -5.8809 -0.0006 0.0003 0.0005 8.7547 9.7018 Low frequencies --- 82.0109 179.8781 221.6568 Diagonal vibrational polarizability: 11.8383678 3.6653507 7.4606481 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 -- 82.0107 179.8734 221.6564 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1516 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 0.03 -0.07 0.00 0.02 -0.03 -0.07 0.02 2 6 -0.06 -0.12 -0.03 -0.07 0.00 0.02 0.03 -0.07 -0.02 3 6 -0.06 -0.03 -0.07 -0.03 0.00 0.02 0.00 -0.01 -0.04 4 6 0.03 -0.04 0.05 0.00 0.00 0.05 -0.01 0.04 -0.02 5 6 -0.03 -0.04 -0.05 0.00 0.00 0.05 0.01 0.04 0.02 6 1 -0.10 -0.17 -0.07 -0.10 0.00 0.02 0.04 -0.09 -0.04 7 1 0.10 -0.17 0.07 -0.10 0.00 0.02 -0.04 -0.09 0.04 8 8 -0.04 0.03 0.28 -0.02 -0.02 0.07 -0.03 0.02 0.05 9 8 0.04 0.03 -0.28 -0.02 0.02 0.07 0.03 0.02 -0.05 10 6 0.06 -0.03 0.07 -0.03 0.00 0.02 0.00 -0.01 0.04 11 1 0.12 -0.04 0.13 -0.03 0.00 0.02 -0.01 -0.01 0.08 12 6 0.00 0.07 0.11 0.01 0.00 -0.05 0.08 0.00 -0.13 13 1 0.05 0.00 0.25 -0.02 0.00 -0.09 -0.01 0.19 -0.42 14 1 -0.10 0.22 0.17 0.06 0.00 -0.05 0.38 -0.17 -0.22 15 6 0.00 0.07 -0.11 0.01 0.00 -0.05 -0.08 0.00 0.13 16 6 0.00 0.15 0.00 0.19 0.00 -0.21 0.00 0.03 0.00 17 1 0.00 0.40 0.00 0.64 0.00 -0.16 0.00 0.07 0.00 18 1 0.00 0.06 0.00 0.09 0.00 -0.62 0.00 -0.01 0.00 19 1 -0.18 -0.10 -0.05 0.00 -0.02 0.04 -0.03 0.06 0.03 20 1 0.18 -0.10 0.05 0.00 0.02 0.04 0.03 0.06 -0.03 21 1 -0.05 0.00 -0.25 -0.02 0.00 -0.09 0.01 0.19 0.42 22 1 0.10 0.22 -0.17 0.06 0.00 -0.05 -0.38 -0.17 0.22 23 1 -0.12 -0.04 -0.13 -0.03 0.00 0.02 0.01 -0.01 -0.08 4 5 6 A A A Frequencies -- 223.0795 340.8104 349.4033 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9139 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 2 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 3 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 4 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 5 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 6 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 7 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 8 8 -0.10 -0.02 0.19 0.21 0.04 -0.10 -0.07 0.00 -0.01 9 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 10 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 11 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 12 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 13 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 14 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 15 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 16 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 17 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 18 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 20 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 21 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 22 1 -0.21 0.00 0.04 -0.16 0.12 0.06 0.34 0.00 -0.15 23 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 7 8 9 A A A Frequencies -- 408.3576 482.8103 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 0.16 0.14 2 6 -0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 0.16 -0.14 3 6 -0.13 -0.05 0.05 -0.15 0.02 0.01 0.03 0.05 -0.16 4 6 -0.08 0.07 0.05 0.03 0.00 0.10 0.09 -0.04 -0.08 5 6 0.08 0.07 -0.05 0.03 0.00 0.10 -0.09 -0.04 0.08 6 1 -0.52 0.00 0.09 0.49 0.00 -0.03 -0.29 0.03 -0.22 7 1 0.52 0.00 -0.09 0.49 0.00 -0.03 0.29 0.03 0.22 8 8 -0.05 0.10 -0.06 0.16 0.01 -0.05 0.10 -0.07 0.03 9 8 0.05 0.10 0.06 0.16 -0.01 -0.05 -0.10 -0.07 -0.03 10 6 0.13 -0.05 -0.05 -0.15 -0.02 0.01 -0.03 0.05 0.16 11 1 0.01 -0.05 -0.04 -0.22 -0.01 0.01 -0.06 0.06 -0.05 12 6 0.09 -0.12 0.01 -0.19 -0.01 -0.07 0.04 -0.08 0.04 13 1 0.15 -0.06 0.06 -0.18 0.02 -0.08 -0.10 -0.07 -0.19 14 1 0.05 -0.12 0.02 -0.14 0.02 -0.06 0.30 -0.09 0.03 15 6 -0.09 -0.12 -0.01 -0.19 0.01 -0.07 -0.04 -0.08 -0.04 16 6 0.00 0.04 0.00 0.12 0.00 0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.01 0.00 18 1 0.00 -0.02 0.00 0.14 0.00 0.15 0.00 0.13 0.00 19 1 0.15 0.04 -0.06 0.04 -0.04 0.09 -0.21 0.03 0.12 20 1 -0.15 0.04 0.06 0.04 0.04 0.09 0.21 0.03 -0.12 21 1 -0.15 -0.06 -0.06 -0.18 -0.02 -0.08 0.10 -0.07 0.19 22 1 -0.05 -0.12 -0.02 -0.14 -0.02 -0.06 -0.30 -0.09 -0.03 23 1 -0.01 -0.05 0.04 -0.22 0.01 0.01 0.06 0.06 0.05 10 11 12 A A A Frequencies -- 641.3393 652.8397 733.9140 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7858 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 2 6 0.04 0.01 0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 3 6 0.02 0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 4 6 0.08 0.05 -0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 5 6 0.08 -0.05 -0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 6 1 -0.23 -0.22 0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 7 1 -0.23 0.22 0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 8 8 -0.01 -0.01 0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 9 8 -0.01 0.01 0.03 0.04 0.07 0.03 0.00 0.06 0.01 10 6 0.02 -0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 11 1 0.06 -0.30 -0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 12 6 -0.12 -0.04 -0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 13 1 -0.09 0.09 -0.11 0.28 0.01 0.19 0.09 -0.06 0.11 14 1 0.04 0.03 -0.05 0.12 0.02 0.12 -0.03 0.01 0.05 15 6 -0.12 0.04 -0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 16 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 17 1 0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 19 1 0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 20 1 0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 21 1 -0.09 -0.09 -0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 22 1 0.04 -0.03 -0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 23 1 0.06 0.30 -0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 13 14 15 A A A Frequencies -- 744.3298 791.6756 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8497 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 2 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 3 6 0.02 0.05 -0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 -0.08 0.14 -0.03 -0.02 0.08 0.15 0.03 0.20 0.09 5 6 -0.08 -0.14 -0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 6 1 0.36 -0.03 -0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 1 0.36 0.03 -0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 8 8 -0.05 0.40 -0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 9 8 -0.05 -0.40 -0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 10 6 0.02 -0.05 -0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 11 1 0.13 -0.05 -0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 12 6 0.06 0.00 0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 13 1 0.08 -0.02 0.07 0.19 -0.20 0.32 0.29 0.05 0.18 14 1 0.01 0.01 0.03 -0.31 0.24 0.05 0.06 0.03 0.09 15 6 0.06 0.00 0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 16 6 0.15 0.00 0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 17 1 0.40 0.00 0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 18 1 0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.00 -0.01 0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 20 1 0.00 0.01 0.02 -0.11 0.23 0.09 0.06 0.23 0.09 21 1 0.08 0.02 0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 22 1 0.01 -0.01 0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 23 1 0.13 0.05 -0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 16 17 18 A A A Frequencies -- 834.7067 859.3934 865.8215 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1446 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 -0.04 0.00 0.00 2 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 -0.04 0.00 0.00 3 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 0.11 -0.03 0.00 4 6 0.00 0.06 0.07 -0.06 -0.01 0.16 0.02 0.08 0.03 5 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 0.02 -0.08 0.03 6 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 0.19 0.03 0.01 7 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 0.19 -0.03 0.01 8 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 9 8 0.00 0.03 -0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 10 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 0.11 0.03 0.00 11 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 0.45 0.03 -0.01 12 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 -0.10 0.13 0.00 13 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 -0.11 0.34 -0.17 14 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 0.08 -0.06 -0.09 15 6 0.02 0.09 0.11 0.03 -0.05 0.01 -0.10 -0.13 0.00 16 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.02 17 1 -0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 -0.02 18 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 19 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 -0.02 -0.17 0.00 20 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 -0.02 0.17 0.00 21 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 -0.11 -0.34 -0.17 22 1 0.37 0.35 -0.02 0.08 -0.14 0.05 0.08 0.06 -0.09 23 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 -0.01 19 20 21 A A A Frequencies -- 916.2201 959.8041 971.3700 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2338 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.04 0.15 0.11 0.00 -0.03 2 6 -0.01 0.02 0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 3 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 4 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 -0.01 5 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 0.01 6 1 0.08 0.08 0.05 0.00 -0.04 0.17 0.69 0.04 0.00 7 1 -0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 0.04 0.00 8 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 9 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 10 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 11 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 12 6 0.04 0.02 0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 13 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 14 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 15 6 -0.04 0.02 -0.12 0.01 0.07 0.02 0.02 0.00 0.00 16 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 17 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.09 0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 22 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 23 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 22 23 24 A A A Frequencies -- 997.5411 999.6201 1003.2436 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1208 9.9726 3.6447 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 2 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 0.06 -0.01 0.13 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 -0.09 0.08 -0.08 4 6 0.11 0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 5 6 -0.11 0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 6 1 0.08 -0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 0.26 7 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 8 8 0.05 0.11 0.04 -0.05 0.15 0.01 0.02 0.04 0.01 9 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 -0.02 0.04 -0.01 10 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 0.09 0.08 0.08 11 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 0.32 0.07 0.27 12 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 13 1 0.14 0.01 0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 14 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 15 6 0.00 0.01 0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 16 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 17 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 18 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 -0.11 0.00 19 1 -0.39 0.01 0.00 0.27 0.19 0.13 -0.13 -0.05 0.01 20 1 0.39 0.01 0.00 0.27 -0.19 0.13 0.13 -0.05 -0.01 21 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 22 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 23 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 -0.32 0.07 -0.27 25 26 27 A A A Frequencies -- 1035.0226 1050.6201 1055.8815 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7102 7.1460 8.9821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 0.03 0.00 -0.01 0.01 0.01 0.05 2 6 -0.03 -0.09 0.08 0.03 0.00 -0.01 0.01 -0.01 0.05 3 6 0.10 0.21 0.05 -0.16 0.00 0.02 -0.04 0.05 -0.12 4 6 0.10 -0.11 -0.10 0.13 0.10 -0.02 -0.06 -0.11 0.05 5 6 -0.10 -0.11 0.10 0.13 -0.10 -0.02 -0.06 0.11 0.05 6 1 0.04 -0.18 0.01 -0.13 0.02 0.02 -0.04 -0.26 -0.10 7 1 -0.04 -0.18 -0.01 -0.13 -0.02 0.02 -0.04 0.26 -0.10 8 8 -0.04 0.04 -0.01 -0.02 0.02 0.00 0.02 0.02 0.00 9 8 0.04 0.04 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 10 6 -0.10 0.21 -0.05 -0.16 0.00 0.02 -0.04 -0.05 -0.12 11 1 -0.26 0.22 -0.16 -0.14 0.00 0.06 -0.15 -0.04 -0.12 12 6 0.14 -0.03 0.01 0.06 0.13 0.04 0.04 0.15 0.03 13 1 0.25 0.01 0.15 -0.06 -0.07 0.01 0.21 0.45 0.08 14 1 -0.05 0.02 0.04 0.17 0.37 0.12 0.06 0.05 -0.02 15 6 -0.14 -0.03 -0.01 0.06 -0.13 0.04 0.04 -0.15 0.03 16 6 0.00 -0.02 0.00 -0.05 0.00 -0.06 -0.01 0.00 0.00 17 1 0.00 -0.08 0.00 -0.13 0.00 -0.07 0.04 0.00 0.00 18 1 0.00 -0.20 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.05 19 1 -0.11 -0.27 0.04 0.20 -0.36 -0.13 0.01 0.22 0.09 20 1 0.11 -0.27 -0.04 0.20 0.36 -0.13 0.01 -0.22 0.09 21 1 -0.25 0.01 -0.15 -0.06 0.07 0.01 0.21 -0.45 0.08 22 1 0.05 0.02 -0.04 0.17 -0.37 0.12 0.06 -0.05 -0.02 23 1 0.26 0.22 0.16 -0.14 0.00 0.06 -0.16 0.04 -0.12 28 29 30 A A A Frequencies -- 1108.6993 1114.8397 1140.4471 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0125 0.1833 165.7599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 0.03 0.00 -0.03 -0.01 0.03 0.01 0.01 0.00 0.00 3 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 0.37 0.03 0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 5 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 6 1 -0.02 0.07 0.02 0.01 0.18 0.11 -0.02 0.03 0.02 7 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 8 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 0.11 9 8 0.18 -0.08 0.11 0.00 0.00 0.02 0.11 -0.05 0.11 10 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 11 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 12 6 0.01 -0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 13 1 0.04 0.04 0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 14 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 15 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 16 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 17 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 18 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 19 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 20 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 21 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 22 1 0.00 -0.05 0.01 0.26 0.10 0.05 0.03 -0.02 0.02 23 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 31 32 33 A A A Frequencies -- 1152.8560 1175.9765 1195.8849 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4104 112.9437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 4 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 5 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 6 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 7 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 8 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 9 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 10 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 11 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 12 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 13 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 14 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 15 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 16 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 17 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 18 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 19 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 21 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 22 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 23 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 34 35 36 A A A Frequencies -- 1212.2295 1223.0193 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 5 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 6 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 7 1 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 8 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 9 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 10 6 0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 11 1 -0.21 0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 12 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 13 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 14 1 0.30 0.40 0.15 0.00 -0.01 0.00 0.06 0.30 0.08 15 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 16 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 17 1 -0.03 0.00 -0.01 0.00 0.68 0.00 0.00 -0.01 0.00 18 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 0.02 0.00 19 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 0.10 0.17 0.03 20 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 -0.10 0.17 -0.03 21 1 -0.10 0.06 -0.05 0.00 0.01 0.00 0.09 -0.38 0.01 22 1 0.30 -0.40 0.15 0.00 -0.01 0.00 -0.06 0.30 -0.08 23 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 37 38 39 A A A Frequencies -- 1271.8312 1284.1748 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 0.01 0.01 0.02 0.00 0.00 0.02 2 6 0.01 -0.04 -0.02 -0.01 0.01 -0.02 0.00 0.00 -0.02 3 6 -0.03 -0.05 0.10 0.09 -0.01 0.02 0.00 -0.01 0.04 4 6 0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 0.08 -0.07 5 6 0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 0.08 0.07 6 1 -0.04 -0.20 -0.13 0.00 0.02 -0.02 0.00 0.03 -0.01 7 1 -0.04 0.20 -0.13 0.00 0.02 0.02 0.00 0.03 0.01 8 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 9 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 10 6 -0.03 0.05 0.10 -0.09 -0.01 -0.02 0.00 -0.01 -0.04 11 1 -0.14 0.06 -0.22 0.38 -0.02 0.26 0.20 -0.02 0.13 12 6 0.01 -0.01 -0.04 0.04 0.01 0.06 -0.01 -0.03 -0.01 13 1 0.27 0.32 0.14 0.11 0.19 0.02 0.01 -0.01 0.01 14 1 -0.15 -0.10 -0.06 -0.17 -0.42 -0.09 0.13 0.18 0.06 15 6 0.01 0.01 -0.04 -0.04 0.01 -0.06 0.01 -0.03 0.01 16 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.20 0.00 18 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.04 0.00 19 1 -0.19 0.24 0.13 0.11 0.03 0.00 0.01 -0.56 -0.20 20 1 -0.19 -0.24 0.13 -0.11 0.03 0.00 -0.01 -0.56 0.20 21 1 0.27 -0.32 0.14 -0.11 0.19 -0.02 -0.01 -0.01 -0.01 22 1 -0.15 0.10 -0.06 0.17 -0.42 0.09 -0.13 0.18 -0.06 23 1 -0.14 -0.06 -0.22 -0.38 -0.02 -0.26 -0.20 -0.02 -0.13 40 41 42 A A A Frequencies -- 1344.2452 1357.9291 1359.2493 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 2 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 3 6 -0.01 -0.01 -0.02 0.03 0.02 0.00 0.04 0.01 -0.10 4 6 -0.01 0.03 -0.01 0.04 -0.03 -0.01 -0.05 0.02 0.03 5 6 0.01 0.03 0.01 0.04 0.03 -0.01 0.05 0.02 -0.03 6 1 0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 7 1 -0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 8 8 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.02 9 8 0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 0.02 10 6 0.01 -0.01 0.02 0.03 -0.02 0.00 -0.04 0.01 0.10 11 1 -0.09 0.00 -0.26 -0.22 -0.01 -0.13 0.19 0.03 -0.42 12 6 0.06 0.07 0.03 0.02 0.07 0.01 -0.04 -0.04 -0.02 13 1 -0.20 -0.31 -0.11 -0.19 -0.20 -0.12 0.20 0.32 0.11 14 1 -0.20 -0.27 -0.09 -0.15 -0.16 -0.07 -0.01 0.00 0.00 15 6 -0.06 0.07 -0.03 0.02 -0.07 0.01 0.04 -0.04 0.02 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 18 1 0.00 0.06 0.00 -0.02 0.00 -0.02 0.00 0.16 0.00 19 1 -0.10 -0.16 -0.06 -0.52 -0.11 -0.03 -0.24 -0.09 -0.05 20 1 0.10 -0.16 0.06 -0.52 0.11 -0.03 0.24 -0.09 0.05 21 1 0.20 -0.31 0.11 -0.19 0.20 -0.12 -0.20 0.33 -0.11 22 1 0.20 -0.27 0.09 -0.15 0.16 -0.07 0.01 0.00 0.00 23 1 0.09 0.00 0.26 -0.22 0.01 -0.13 -0.19 0.03 0.42 43 44 45 A A A Frequencies -- 1369.1231 1377.1693 1416.8263 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 2 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 3 6 -0.01 0.02 -0.02 0.06 0.00 -0.02 0.01 0.04 0.11 4 6 0.05 0.00 -0.02 -0.03 0.10 0.01 -0.04 -0.06 0.00 5 6 -0.05 0.00 0.02 -0.03 -0.10 0.01 -0.04 0.06 0.00 6 1 0.02 0.31 0.19 0.01 0.02 0.01 0.00 -0.02 -0.04 7 1 -0.02 0.31 -0.19 0.01 -0.02 0.01 0.00 0.02 -0.04 8 8 0.03 0.02 0.03 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 9 8 -0.03 0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 10 6 0.01 0.02 0.02 0.06 0.00 -0.02 0.01 -0.04 0.11 11 1 0.01 0.02 -0.13 -0.41 0.00 0.13 0.01 -0.03 -0.41 12 6 -0.02 -0.02 -0.01 0.01 0.05 0.01 0.02 0.05 -0.01 13 1 0.07 0.11 0.05 -0.17 -0.18 -0.09 -0.03 -0.07 0.01 14 1 0.04 0.05 0.01 -0.08 -0.10 -0.05 -0.16 -0.20 -0.09 15 6 0.02 -0.02 0.01 0.01 -0.05 0.01 0.02 -0.05 -0.01 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 1 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 19 1 0.53 0.02 -0.02 0.31 0.29 0.16 0.42 -0.18 -0.13 20 1 -0.53 0.02 0.02 0.31 -0.29 0.16 0.42 0.18 -0.13 21 1 -0.07 0.11 -0.05 -0.17 0.18 -0.09 -0.03 0.07 0.01 22 1 -0.04 0.05 -0.01 -0.08 0.10 -0.05 -0.16 0.20 -0.09 23 1 -0.01 0.02 0.13 -0.41 0.00 0.13 0.01 0.03 -0.41 46 47 48 A A A Frequencies -- 1429.9335 1457.1109 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 5 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 6 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 7 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 8 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 9 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 10 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 11 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 13 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 14 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 15 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 16 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 17 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 18 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 19 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 20 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 21 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 22 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 23 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1536.8575 1580.6847 1693.7274 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5873 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 8 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 11 1 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.07 0.28 12 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 1 0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 15 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 16 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 18 1 0.00 0.00 -0.01 0.16 0.00 0.69 0.01 0.00 0.05 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.01 21 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 22 1 0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 23 1 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.07 0.28 52 53 54 A A A Frequencies -- 3017.0890 3042.4305 3046.0038 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7830 1.1478 32.8071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 6 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.02 -0.03 13 1 0.00 0.00 0.00 0.13 -0.06 -0.10 0.14 -0.06 -0.10 14 1 0.00 0.00 0.00 0.02 -0.17 0.46 0.02 -0.15 0.42 15 6 0.00 0.00 0.00 0.01 0.02 0.03 0.01 0.02 0.03 16 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.04 -0.04 0.18 -0.44 0.03 -0.19 0.47 20 1 0.00 0.01 0.04 0.04 0.18 0.44 -0.03 -0.19 -0.47 21 1 0.00 0.00 0.00 -0.13 -0.06 0.10 -0.14 -0.06 0.10 22 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 -0.02 -0.15 -0.42 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 55 56 57 A A A Frequencies -- 3055.9056 3061.7893 3075.8395 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9060 5.9611 6.1612 IR Inten -- 6.0234 102.5411 88.4819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 5 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 13 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 14 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 15 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 17 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 18 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 19 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 20 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 21 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 22 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 23 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 58 59 60 A A A Frequencies -- 3093.4876 3098.4032 3099.9987 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4482 68.3994 10.5913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 7 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 11 1 0.00 0.30 0.01 0.01 0.63 0.02 0.01 0.68 0.02 12 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 13 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 14 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 15 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 21 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 22 1 0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 23 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 61 62 63 A A A Frequencies -- 3113.2457 3185.5557 3207.7018 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5176 7.6401 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 3 6 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 7 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379381552.735341703.80560 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50110 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.45 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150362D-76 -76.822863 -176.891178 Total V=0 0.147902D+16 15.169975 34.930158 Vib (Bot) 0.372506D-90 -90.428866 -208.220160 Vib (Bot) 1 0.251039D+01 0.399741 0.920437 Vib (Bot) 2 0.111667D+01 0.047926 0.110353 Vib (Bot) 3 0.891768D+00 -0.049748 -0.114550 Vib (Bot) 4 0.885545D+00 -0.052789 -0.121552 Vib (Bot) 5 0.544555D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345566D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366413D+02 1.563971 3.601176 Vib (V=0) 1 0.305970D+01 0.485678 1.118316 Vib (V=0) 2 0.172350D+01 0.236412 0.544358 Vib (V=0) 3 0.152237D+01 0.182522 0.420271 Vib (V=0) 4 0.151695D+01 0.180972 0.416702 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738424 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000895 0.000043549 0.000021321 2 6 -0.000001556 -0.000043247 0.000021118 3 6 -0.000002650 0.000024122 -0.000058605 4 6 0.000055959 -0.000082045 -0.000013916 5 6 0.000055406 0.000082338 -0.000014232 6 1 -0.000001215 0.000010896 0.000005465 7 1 -0.000001130 -0.000010990 0.000005538 8 8 -0.000045548 -0.000012280 0.000043497 9 8 -0.000045131 0.000011763 0.000043871 10 6 -0.000002085 -0.000024153 -0.000058964 11 1 -0.000002400 0.000015181 0.000005326 12 6 0.000011425 -0.000031886 0.000011156 13 1 -0.000009689 0.000003288 -0.000003581 14 1 -0.000003075 0.000002706 0.000004458 15 6 0.000012129 0.000031570 0.000011064 16 6 0.000005124 0.000000429 -0.000061541 17 1 -0.000010366 -0.000000136 -0.000002631 18 1 -0.000015918 0.000000035 0.000024586 19 1 0.000008364 0.000006978 0.000004916 20 1 0.000008476 -0.000006886 0.000005050 21 1 -0.000009757 -0.000003299 -0.000003714 22 1 -0.000003131 -0.000002682 0.000004419 23 1 -0.000002337 -0.000015252 0.000005400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082338 RMS 0.000026876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066817 RMS 0.000011595 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015375 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R3 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R9 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R10 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R11 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R12 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R13 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R14 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R15 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R16 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R17 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R18 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R19 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R22 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R23 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R24 2.07821 0.00000 0.00000 0.00003 0.00003 2.07824 R25 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 A1 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A2 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A8 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A9 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A10 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A11 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A12 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A13 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A14 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A15 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A16 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A17 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A18 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A19 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A22 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A23 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A24 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A25 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A26 1.89818 0.00001 0.00000 0.00006 0.00005 1.89823 A27 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A28 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A29 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A30 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A31 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A32 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A33 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A34 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A35 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A36 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A37 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A38 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A39 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A40 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A41 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A42 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A43 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A44 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A47 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A48 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A49 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14070 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D5 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D6 -3.12546 0.00001 0.00000 0.00009 0.00009 -3.12536 D7 1.00790 0.00001 0.00000 0.00008 0.00008 1.00798 D8 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D9 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D10 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D11 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D12 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D13 3.12545 -0.00001 0.00000 -0.00008 -0.00008 3.12536 D14 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D15 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D16 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D17 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D18 1.09629 0.00000 0.00000 0.00003 0.00003 1.09633 D19 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D20 1.08328 0.00000 0.00000 -0.00004 -0.00004 1.08324 D21 3.12584 0.00000 0.00000 0.00001 0.00001 3.12585 D22 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D23 -3.10407 0.00000 0.00000 0.00009 0.00009 -3.10397 D24 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D25 1.03107 0.00000 0.00000 0.00009 0.00009 1.03116 D26 0.95470 0.00001 0.00000 0.00007 0.00007 0.95477 D27 -1.16829 0.00000 0.00000 0.00006 0.00006 -1.16822 D28 3.07827 0.00000 0.00000 0.00001 0.00001 3.07828 D29 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D30 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D31 1.04197 0.00000 0.00000 0.00006 0.00006 1.04202 D32 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D33 0.99744 0.00000 0.00000 0.00000 0.00000 0.99744 D34 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D35 2.13732 0.00000 0.00000 -0.00008 -0.00008 2.13724 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 -2.12049 0.00000 0.00000 -0.00002 -0.00002 -2.12052 D38 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D39 -2.13729 0.00000 0.00000 0.00004 0.00004 -2.13724 D40 2.02539 0.00000 0.00000 0.00003 0.00003 2.02542 D41 -2.02535 0.00000 0.00000 -0.00007 -0.00007 -2.02542 D42 2.12052 0.00000 0.00000 -0.00001 -0.00001 2.12052 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 -1.86417 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D45 0.22449 0.00000 0.00000 -0.00039 -0.00039 0.22410 D46 2.30600 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D47 -0.22453 0.00000 0.00000 0.00043 0.00043 -0.22410 D48 1.86413 0.00001 0.00000 0.00049 0.00049 1.86462 D49 -2.30604 0.00001 0.00000 0.00041 0.00041 -2.30562 D50 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D51 3.10405 0.00000 0.00000 -0.00008 -0.00008 3.10397 D52 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D53 -1.09631 0.00000 0.00000 -0.00001 -0.00001 -1.09633 D54 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D55 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D56 3.09429 0.00000 0.00000 0.00004 0.00004 3.09433 D57 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D58 1.06474 0.00000 0.00000 0.00007 0.00007 1.06481 D59 -0.37485 0.00001 0.00000 0.00068 0.00068 -0.37417 D60 1.73776 0.00000 0.00000 0.00063 0.00063 1.73839 D61 -2.43388 -0.00001 0.00000 0.00037 0.00037 -2.43351 D62 0.37487 -0.00001 0.00000 -0.00069 -0.00069 0.37417 D63 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D64 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D65 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D66 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D67 -0.95471 -0.00001 0.00000 -0.00006 -0.00006 -0.95478 D68 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D69 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D70 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D71 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D72 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D73 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D76 -2.10974 0.00000 0.00000 0.00003 0.00003 -2.10971 D77 -2.10439 0.00000 0.00000 -0.00002 -0.00002 -2.10441 D78 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D79 2.06905 0.00000 0.00000 0.00002 0.00002 2.06907 D80 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D81 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001307 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.121114D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,10) 1.511 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,23) 1.0939 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5538 -DE/DX = -0.0001 ! ! R10 R(4,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(4,20) 1.0971 -DE/DX = 0.0 ! ! R12 R(5,9) 1.425 -DE/DX = 0.0001 ! ! R13 R(5,10) 1.5493 -DE/DX = 0.0 ! ! R14 R(5,19) 1.0971 -DE/DX = 0.0 ! ! R15 R(8,16) 1.4135 -DE/DX = 0.0 ! ! R16 R(9,16) 1.4135 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R18 R(10,12) 1.5573 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R21 R(12,15) 1.556 -DE/DX = 0.0 ! ! R22 R(15,21) 1.0941 -DE/DX = 0.0 ! ! R23 R(15,22) 1.0974 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0997 -DE/DX = 0.0 ! ! R25 R(16,18) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.4405 -DE/DX = 0.0 ! ! A3 A(7,1,10) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0473 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.8344 -DE/DX = 0.0 ! ! A8 A(2,3,15) 108.2597 -DE/DX = 0.0 ! ! A9 A(2,3,23) 112.5825 -DE/DX = 0.0 ! ! A10 A(4,3,15) 106.0768 -DE/DX = 0.0 ! ! A11 A(4,3,23) 109.7825 -DE/DX = 0.0 ! ! A12 A(15,3,23) 111.0691 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.5188 -DE/DX = 0.0 ! ! A14 A(3,4,8) 113.7503 -DE/DX = 0.0 ! ! A15 A(3,4,20) 109.3557 -DE/DX = 0.0 ! ! A16 A(5,4,8) 104.9215 -DE/DX = 0.0 ! ! A17 A(5,4,20) 111.9965 -DE/DX = 0.0 ! ! A18 A(8,4,20) 107.2745 -DE/DX = 0.0 ! ! A19 A(4,5,9) 104.9214 -DE/DX = 0.0 ! ! A20 A(4,5,10) 109.5188 -DE/DX = 0.0 ! ! A21 A(4,5,19) 111.9966 -DE/DX = 0.0 ! ! A22 A(9,5,10) 113.7508 -DE/DX = 0.0 ! ! A23 A(9,5,19) 107.2743 -DE/DX = 0.0 ! ! A24 A(10,5,19) 109.3555 -DE/DX = 0.0 ! ! A25 A(4,8,16) 108.7575 -DE/DX = 0.0 ! ! A26 A(5,9,16) 108.7574 -DE/DX = 0.0 ! ! A27 A(1,10,5) 108.8347 -DE/DX = 0.0 ! ! A28 A(1,10,11) 112.5826 -DE/DX = 0.0 ! ! A29 A(1,10,12) 108.2597 -DE/DX = 0.0 ! ! A30 A(5,10,11) 109.7826 -DE/DX = 0.0 ! ! A31 A(5,10,12) 106.0766 -DE/DX = 0.0 ! ! A32 A(11,10,12) 111.069 -DE/DX = 0.0 ! ! A33 A(10,12,13) 109.2238 -DE/DX = 0.0 ! ! A34 A(10,12,14) 109.5384 -DE/DX = 0.0 ! ! A35 A(10,12,15) 109.3728 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A37 A(13,12,15) 110.98 -DE/DX = 0.0 ! ! A38 A(14,12,15) 110.8463 -DE/DX = 0.0 ! ! A39 A(3,15,12) 109.3728 -DE/DX = 0.0 ! ! A40 A(3,15,21) 109.2239 -DE/DX = 0.0 ! ! A41 A(3,15,22) 109.5385 -DE/DX = 0.0 ! ! A42 A(12,15,21) 110.98 -DE/DX = 0.0 ! ! A43 A(12,15,22) 110.8463 -DE/DX = 0.0 ! ! A44 A(21,15,22) 106.8328 -DE/DX = 0.0 ! ! A45 A(8,16,9) 108.0348 -DE/DX = 0.0 ! ! A46 A(8,16,17) 110.5274 -DE/DX = 0.0 ! ! A47 A(8,16,18) 108.8077 -DE/DX = 0.0 ! ! A48 A(9,16,17) 110.5277 -DE/DX = 0.0 ! ! A49 A(9,16,18) 108.8076 -DE/DX = 0.0 ! ! A50 A(17,16,18) 110.0784 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9497 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 179.95 -DE/DX = 0.0 ! ! D5 D(2,1,10,5) -57.1267 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -179.0755 -DE/DX = 0.0 ! ! D7 D(2,1,10,12) 57.7487 -DE/DX = 0.0 ! ! D8 D(7,1,10,5) 122.8248 -DE/DX = 0.0 ! ! D9 D(7,1,10,11) 0.876 -DE/DX = 0.0 ! ! D10 D(7,1,10,12) -122.2999 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.1263 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -57.7492 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) 179.0749 -DE/DX = 0.0 ! ! D14 D(6,2,3,4) -122.8247 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) 122.2998 -DE/DX = 0.0 ! ! D16 D(6,2,3,23) -0.8762 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.217 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 62.8129 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -177.2908 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) 62.0675 -DE/DX = 0.0 ! ! D21 D(15,3,4,8) 179.0974 -DE/DX = 0.0 ! ! D22 D(15,3,4,20) -61.0063 -DE/DX = 0.0 ! ! D23 D(23,3,4,5) -177.85 -DE/DX = 0.0 ! ! D24 D(23,3,4,8) -60.8201 -DE/DX = 0.0 ! ! D25 D(23,3,4,20) 59.0762 -DE/DX = 0.0 ! ! D26 D(2,3,15,12) 54.7005 -DE/DX = 0.0 ! ! D27 D(2,3,15,21) -66.9378 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 176.372 -DE/DX = 0.0 ! ! D29 D(4,3,15,12) -61.9711 -DE/DX = 0.0 ! ! D30 D(4,3,15,21) 176.3906 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 59.7005 -DE/DX = 0.0 ! ! D32 D(23,3,15,12) 178.7877 -DE/DX = 0.0 ! ! D33 D(23,3,15,21) 57.1494 -DE/DX = 0.0 ! ! D34 D(23,3,15,22) -59.5408 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 122.4595 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 0.0008 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -121.4953 -DE/DX = 0.0 ! ! D38 D(8,4,5,9) 0.0012 -DE/DX = 0.0 ! ! D39 D(8,4,5,10) -122.4575 -DE/DX = 0.0 ! ! D40 D(8,4,5,19) 116.0465 -DE/DX = 0.0 ! ! D41 D(20,4,5,9) -116.0443 -DE/DX = 0.0 ! ! D42 D(20,4,5,10) 121.497 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) 0.001 -DE/DX = 0.0 ! ! D44 D(3,4,8,16) -106.809 -DE/DX = 0.0 ! ! D45 D(5,4,8,16) 12.8625 -DE/DX = 0.0 ! ! D46 D(20,4,8,16) 132.1242 -DE/DX = 0.0 ! ! D47 D(4,5,9,16) -12.8646 -DE/DX = 0.0 ! ! D48 D(10,5,9,16) 106.807 -DE/DX = 0.0 ! ! D49 D(19,5,9,16) -132.1262 -DE/DX = 0.0 ! ! D50 D(4,5,10,1) 54.2159 -DE/DX = 0.0 ! ! D51 D(4,5,10,11) 177.8492 -DE/DX = 0.0 ! ! D52 D(4,5,10,12) -62.0685 -DE/DX = 0.0 ! ! D53 D(9,5,10,1) -62.814 -DE/DX = 0.0 ! ! D54 D(9,5,10,11) 60.8192 -DE/DX = 0.0 ! ! D55 D(9,5,10,12) -179.0985 -DE/DX = 0.0 ! ! D56 D(19,5,10,1) 177.2897 -DE/DX = 0.0 ! ! D57 D(19,5,10,11) -59.0771 -DE/DX = 0.0 ! ! D58 D(19,5,10,12) 61.0053 -DE/DX = 0.0 ! ! D59 D(4,8,16,9) -21.4774 -DE/DX = 0.0 ! ! D60 D(4,8,16,17) 99.5663 -DE/DX = 0.0 ! ! D61 D(4,8,16,18) -139.4508 -DE/DX = 0.0 ! ! D62 D(5,9,16,8) 21.4783 -DE/DX = 0.0 ! ! D63 D(5,9,16,17) -99.5653 -DE/DX = 0.0 ! ! D64 D(5,9,16,18) 139.4518 -DE/DX = 0.0 ! ! D65 D(1,10,12,13) 66.9375 -DE/DX = 0.0 ! ! D66 D(1,10,12,14) -176.3724 -DE/DX = 0.0 ! ! D67 D(1,10,12,15) -54.7009 -DE/DX = 0.0 ! ! D68 D(5,10,12,13) -176.3908 -DE/DX = 0.0 ! ! D69 D(5,10,12,14) -59.7007 -DE/DX = 0.0 ! ! D70 D(5,10,12,15) 61.9708 -DE/DX = 0.0 ! ! D71 D(11,10,12,13) -57.1497 -DE/DX = 0.0 ! ! D72 D(11,10,12,14) 59.5404 -DE/DX = 0.0 ! ! D73 D(11,10,12,15) -178.788 -DE/DX = 0.0 ! ! D74 D(10,12,15,3) 0.0003 -DE/DX = 0.0 ! ! D75 D(10,12,15,21) 120.5734 -DE/DX = 0.0 ! ! D76 D(10,12,15,22) -120.8794 -DE/DX = 0.0 ! ! D77 D(13,12,15,3) -120.5727 -DE/DX = 0.0 ! ! D78 D(13,12,15,21) 0.0003 -DE/DX = 0.0 ! ! D79 D(13,12,15,22) 118.5476 -DE/DX = 0.0 ! ! D80 D(14,12,15,3) 120.88 -DE/DX = 0.0 ! ! D81 D(14,12,15,21) -118.547 -DE/DX = 0.0 ! ! D82 D(14,12,15,22) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RB3LYP|6-31G(d)|C9H12O2|SL8514|02- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||ex2 endo pdt b3lyp 631gd||0,1|C,0.6277275434,-0.6688142731 ,1.4875172754|C,0.6278499082,0.6699342256,1.4869575204|C,0.7332493443, 1.2945323118,0.1151137248|C,-0.4346456464,0.7766151184,-0.7613401797|C ,-0.4347748162,-0.7771916925,-0.7606991859|H,0.5581675116,1.2787054894 ,2.3843703312|H,0.5579348451,-1.2768216365,2.385439138|O,-1.7230918335 ,1.1438455323,-0.2759682294|O,-1.723292972,-1.1438046424,-0.2750521169 |C,0.7330219609,-1.2945784608,0.1161975837|H,0.7139598756,-2.387810485 6,0.1507146749|C,2.0391121145,-0.7784074737,-0.5566952223|H,2.90377530 58,-1.1699999337,-0.0125001344|H,2.1039959956,-1.1693843045,-1.5800825 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CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 17 minutes 48.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 12:15:43 2017.