Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8656. 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=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm 6 opt to min.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.06228 -0.81315 0. C -3.06228 0.64868 0.00004 C -1.91249 1.33879 0.00002 C -0.56099 0.68941 -0.00005 C -0.56099 -0.85388 0.00009 C -1.9125 -1.50326 -0.00001 H -4.03238 -1.3053 -0.00007 H -4.03238 1.14083 0.00013 H -1.89504 2.42729 0.00006 H 0.00355 1.05251 -0.88518 H 0.00374 -1.21713 -0.88486 H -1.89505 -2.59176 -0.0001 H 0.00351 -1.21699 0.88524 H 0.00371 1.05265 0.88493 C -1.98627 0.56659 -2.06902 C -1.97314 -0.77909 -2.08154 C 0.20876 -0.0853 -2.11163 O -0.67778 1.07302 -2.08624 H -2.72655 1.33614 -2.04962 H -2.69886 -1.56357 -2.07659 H 0.77046 -0.07138 -3.0546 O -0.65614 -1.26064 -2.10795 H 0.80161 -0.08846 -1.18781 Add virtual bond connecting atoms O18 and H10 Dist= 2.61D+00. Add virtual bond connecting atoms O22 and H11 Dist= 2.63D+00. Add virtual bond connecting atoms H23 and H10 Dist= 2.69D+00. Add virtual bond connecting atoms H23 and H11 Dist= 2.67D+00. The following ModRedundant input section has been read: B 3 15 F B 6 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4618 estimate D2E/DX2 ! ! R2 R(1,6) 1.341 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.341 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.4994 estimate D2E/DX2 ! ! R7 R(3,9) 1.0886 estimate D2E/DX2 ! ! R8 R(3,15) 2.2097 Frozen ! ! R9 R(4,5) 1.5433 estimate D2E/DX2 ! ! R10 R(4,10) 1.1109 estimate D2E/DX2 ! ! R11 R(4,14) 1.1109 estimate D2E/DX2 ! ! R12 R(5,6) 1.4994 estimate D2E/DX2 ! ! R13 R(5,11) 1.1109 estimate D2E/DX2 ! ! R14 R(5,13) 1.1109 estimate D2E/DX2 ! ! R15 R(6,12) 1.0886 estimate D2E/DX2 ! ! R16 R(6,16) 2.2047 Frozen ! ! R17 R(10,18) 1.381 estimate D2E/DX2 ! ! R18 R(10,23) 1.4249 estimate D2E/DX2 ! ! R19 R(11,22) 1.3904 estimate D2E/DX2 ! ! R20 R(11,23) 1.415 estimate D2E/DX2 ! ! R21 R(15,16) 1.3458 estimate D2E/DX2 ! ! R22 R(15,18) 1.4032 estimate D2E/DX2 ! ! R23 R(15,19) 1.068 estimate D2E/DX2 ! ! R24 R(16,20) 1.0687 estimate D2E/DX2 ! ! R25 R(16,22) 1.4025 estimate D2E/DX2 ! ! R26 R(17,18) 1.4589 estimate D2E/DX2 ! ! R27 R(17,21) 1.0977 estimate D2E/DX2 ! ! R28 R(17,22) 1.4593 estimate D2E/DX2 ! ! R29 R(17,23) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9725 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.8996 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.1279 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9724 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.8998 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.1278 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.364 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.891 estimate D2E/DX2 ! ! A9 A(4,3,9) 114.745 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.6635 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.4537 estimate D2E/DX2 ! ! A12 A(3,4,14) 108.454 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.0827 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.0825 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.6379 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.6636 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.0826 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.0827 estimate D2E/DX2 ! ! A19 A(6,5,11) 108.4545 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.4531 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.6379 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.364 estimate D2E/DX2 ! ! A23 A(1,6,12) 121.891 estimate D2E/DX2 ! ! A24 A(5,6,12) 114.745 estimate D2E/DX2 ! ! A25 A(4,10,18) 116.5584 estimate D2E/DX2 ! ! A26 A(4,10,23) 101.0773 estimate D2E/DX2 ! ! A27 A(18,10,23) 95.9409 estimate D2E/DX2 ! ! A28 A(5,11,22) 118.0168 estimate D2E/DX2 ! ! A29 A(5,11,23) 101.325 estimate D2E/DX2 ! ! A30 A(22,11,23) 95.9832 estimate D2E/DX2 ! ! A31 A(16,15,18) 110.5895 estimate D2E/DX2 ! ! A32 A(16,15,19) 136.6717 estimate D2E/DX2 ! ! A33 A(18,15,19) 112.7388 estimate D2E/DX2 ! ! A34 A(15,16,20) 136.662 estimate D2E/DX2 ! ! A35 A(15,16,22) 110.6498 estimate D2E/DX2 ! ! A36 A(20,16,22) 112.6881 estimate D2E/DX2 ! ! A37 A(18,17,21) 108.4121 estimate D2E/DX2 ! ! A38 A(18,17,22) 106.2174 estimate D2E/DX2 ! ! A39 A(18,17,23) 108.412 estimate D2E/DX2 ! ! A40 A(21,17,22) 108.401 estimate D2E/DX2 ! ! A41 A(21,17,23) 116.529 estimate D2E/DX2 ! ! A42 A(22,17,23) 108.4009 estimate D2E/DX2 ! ! A43 A(10,18,15) 116.3613 estimate D2E/DX2 ! ! A44 A(10,18,17) 72.7544 estimate D2E/DX2 ! ! A45 A(15,18,17) 106.2801 estimate D2E/DX2 ! ! A46 A(11,22,16) 114.7299 estimate D2E/DX2 ! ! A47 A(11,22,17) 72.2857 estimate D2E/DX2 ! ! A48 A(16,22,17) 106.2633 estimate D2E/DX2 ! ! A49 A(10,23,11) 106.1065 estimate D2E/DX2 ! ! A50 A(10,23,17) 82.7584 estimate D2E/DX2 ! ! A51 A(11,23,17) 82.9891 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0029 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9955 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9945 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0072 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9966 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9999 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0006 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0005 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9995 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9977 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0012 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0068 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 122.8617 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -122.8751 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 179.9923 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -57.1393 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 57.1239 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0113 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 122.5478 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -122.5233 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -122.5242 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 0.0123 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 114.9411 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 122.547 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -114.9165 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 0.0124 estimate D2E/DX2 ! ! D28 D(3,4,10,18) -45.6983 estimate D2E/DX2 ! ! D29 D(3,4,10,23) -148.1591 estimate D2E/DX2 ! ! D30 D(5,4,10,18) 81.0679 estimate D2E/DX2 ! ! D31 D(5,4,10,23) -21.3929 estimate D2E/DX2 ! ! D32 D(14,4,10,18) -161.7981 estimate D2E/DX2 ! ! D33 D(14,4,10,23) 95.7411 estimate D2E/DX2 ! ! D34 D(4,5,6,1) -0.01 estimate D2E/DX2 ! ! D35 D(4,5,6,12) 179.9895 estimate D2E/DX2 ! ! D36 D(11,5,6,1) -122.8789 estimate D2E/DX2 ! ! D37 D(11,5,6,12) 57.1206 estimate D2E/DX2 ! ! D38 D(13,5,6,1) 122.858 estimate D2E/DX2 ! ! D39 D(13,5,6,12) -57.1426 estimate D2E/DX2 ! ! D40 D(4,5,11,22) -81.5672 estimate D2E/DX2 ! ! D41 D(4,5,11,23) 21.5523 estimate D2E/DX2 ! ! D42 D(6,5,11,22) 45.1994 estimate D2E/DX2 ! ! D43 D(6,5,11,23) 148.3189 estimate D2E/DX2 ! ! D44 D(13,5,11,22) 161.2986 estimate D2E/DX2 ! ! D45 D(13,5,11,23) -95.5819 estimate D2E/DX2 ! ! D46 D(4,10,18,15) -3.2382 estimate D2E/DX2 ! ! D47 D(4,10,18,17) -103.2447 estimate D2E/DX2 ! ! D48 D(23,10,18,15) 102.3056 estimate D2E/DX2 ! ! D49 D(23,10,18,17) 2.2991 estimate D2E/DX2 ! ! D50 D(4,10,23,11) 35.1241 estimate D2E/DX2 ! ! D51 D(4,10,23,17) 115.6409 estimate D2E/DX2 ! ! D52 D(18,10,23,11) -83.4589 estimate D2E/DX2 ! ! D53 D(18,10,23,17) -2.9421 estimate D2E/DX2 ! ! D54 D(5,11,22,16) 2.3899 estimate D2E/DX2 ! ! D55 D(5,11,22,17) 102.5592 estimate D2E/DX2 ! ! D56 D(23,11,22,16) -103.8362 estimate D2E/DX2 ! ! D57 D(23,11,22,17) -3.6668 estimate D2E/DX2 ! ! D58 D(5,11,23,10) -35.1507 estimate D2E/DX2 ! ! D59 D(5,11,23,17) -115.4964 estimate D2E/DX2 ! ! D60 D(22,11,23,10) 85.0263 estimate D2E/DX2 ! ! D61 D(22,11,23,17) 4.6806 estimate D2E/DX2 ! ! D62 D(18,15,16,20) 180.0 estimate D2E/DX2 ! ! D63 D(18,15,16,22) -0.0005 estimate D2E/DX2 ! ! D64 D(19,15,16,20) 0.0001 estimate D2E/DX2 ! ! D65 D(19,15,16,22) 179.9997 estimate D2E/DX2 ! ! D66 D(16,15,18,10) -78.4651 estimate D2E/DX2 ! ! D67 D(16,15,18,17) -0.0004 estimate D2E/DX2 ! ! D68 D(19,15,18,10) 101.5348 estimate D2E/DX2 ! ! D69 D(19,15,18,17) 179.9995 estimate D2E/DX2 ! ! D70 D(15,16,22,11) 77.6094 estimate D2E/DX2 ! ! D71 D(15,16,22,17) 0.0011 estimate D2E/DX2 ! ! D72 D(20,16,22,11) -102.3909 estimate D2E/DX2 ! ! D73 D(20,16,22,17) -179.9992 estimate D2E/DX2 ! ! D74 D(21,17,18,10) -130.4993 estimate D2E/DX2 ! ! D75 D(21,17,18,15) 116.3161 estimate D2E/DX2 ! ! D76 D(22,17,18,10) 113.1857 estimate D2E/DX2 ! ! D77 D(22,17,18,15) 0.001 estimate D2E/DX2 ! ! D78 D(23,17,18,10) -3.1292 estimate D2E/DX2 ! ! D79 D(23,17,18,15) -116.3138 estimate D2E/DX2 ! ! D80 D(18,17,22,11) -111.3651 estimate D2E/DX2 ! ! D81 D(18,17,22,16) -0.0013 estimate D2E/DX2 ! ! D82 D(21,17,22,11) 132.3124 estimate D2E/DX2 ! ! D83 D(21,17,22,16) -116.3238 estimate D2E/DX2 ! ! D84 D(23,17,22,11) 4.9573 estimate D2E/DX2 ! ! D85 D(23,17,22,16) 116.321 estimate D2E/DX2 ! ! D86 D(18,17,23,10) 2.9196 estimate D2E/DX2 ! ! D87 D(18,17,23,11) 110.2204 estimate D2E/DX2 ! ! D88 D(21,17,23,10) 125.484 estimate D2E/DX2 ! ! D89 D(21,17,23,11) -127.2152 estimate D2E/DX2 ! ! D90 D(22,17,23,10) -111.9752 estimate D2E/DX2 ! ! D91 D(22,17,23,11) -4.6744 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -3.062284 -0.813149 0.000000 2 6 0 -3.062283 0.648676 0.000044 3 6 0 -1.912493 1.338785 0.000018 4 6 0 -0.560987 0.689406 -0.000045 5 6 0 -0.560989 -0.853885 0.000085 6 6 0 -1.912496 -1.503261 -0.000010 7 1 0 -4.032382 -1.305299 -0.000069 8 1 0 -4.032377 1.140829 0.000126 9 1 0 -1.895039 2.427285 0.000058 10 1 0 0.003548 1.052506 -0.885176 11 1 0 0.003735 -1.217132 -0.884864 12 1 0 -1.895046 -2.591761 -0.000098 13 1 0 0.003513 -1.216988 0.885241 14 1 0 0.003707 1.052652 0.884928 15 6 0 -1.986272 0.566588 -2.069018 16 6 0 -1.973138 -0.779090 -2.081540 17 6 0 0.208757 -0.085298 -2.111625 18 8 0 -0.677784 1.073020 -2.086240 19 1 0 -2.726545 1.336143 -2.049617 20 1 0 -2.698858 -1.563567 -2.076592 21 1 0 0.770464 -0.071382 -3.054604 22 8 0 -0.656141 -1.260643 -2.107947 23 1 0 0.801606 -0.088458 -1.187806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461825 0.000000 3 C 2.439844 1.340995 0.000000 4 C 2.917903 2.501628 1.499420 0.000000 5 C 2.501627 2.917904 2.575726 1.543291 0.000000 6 C 1.340995 2.439845 2.842046 2.575726 1.499420 7 H 1.087797 2.181539 3.388969 4.003677 3.500621 8 H 2.181539 1.087795 2.129107 3.500619 4.003676 9 H 3.444252 2.127418 1.088640 2.190872 3.542000 10 H 3.696421 3.216522 2.129962 1.110855 2.176400 11 H 3.216622 3.696589 3.314764 2.176397 1.110854 12 H 2.127417 3.444252 3.930585 3.542001 2.190872 13 H 3.216496 3.696401 3.314615 2.176403 1.110859 14 H 3.696568 3.216599 2.129967 1.110857 2.176399 15 C 2.709669 2.333571 2.209670 2.515387 2.886237 16 C 2.349512 2.749135 2.970178 2.912606 2.516530 17 C 3.960863 3.962015 3.314627 2.377276 2.375406 18 O 3.687257 3.196636 2.438772 2.124384 2.842420 19 H 2.988830 2.187794 2.205378 3.051009 3.699613 20 H 2.237731 3.055898 3.654357 3.736098 3.063776 21 H 4.956892 4.953717 4.303202 3.417878 3.422894 22 O 3.230049 3.725406 3.574768 2.873152 2.149025 23 H 4.106788 4.109013 3.288507 1.967869 1.963066 6 7 8 9 10 6 C 0.000000 7 H 2.129109 0.000000 8 H 3.388968 2.446128 0.000000 9 H 3.930585 4.301211 2.494631 0.000000 10 H 3.314617 4.757246 4.132826 2.505651 0.000000 11 H 2.129971 4.132902 4.757456 4.203594 2.269638 12 H 1.088640 2.494632 4.301211 5.019046 4.203416 13 H 2.129956 4.132798 4.757220 4.203424 2.878364 14 H 3.314761 4.757433 4.132871 2.505563 1.770104 15 C 2.927543 3.459924 2.966084 2.784168 2.365795 16 C 2.204738 2.974878 3.501412 3.823610 2.948444 17 C 3.311986 4.892272 4.893883 3.898491 1.685493 18 O 3.537526 4.611056 3.951052 2.769184 1.381010 19 H 3.595244 3.589300 2.438194 2.466407 2.981574 20 H 2.221305 2.481318 3.661255 4.570066 3.945416 21 H 4.310347 5.824093 5.819632 4.762269 2.560801 22 O 2.465905 3.980471 4.648657 4.424858 2.698337 23 H 3.283120 5.124340 5.127350 3.874516 1.424879 11 12 13 14 15 11 H 0.000000 12 H 2.505551 0.000000 13 H 1.770105 2.505664 0.000000 14 H 2.878208 4.203603 2.269640 0.000000 15 C 2.923013 3.776760 3.983470 3.594729 0.000000 16 C 2.352009 2.761209 3.591754 4.007884 1.345800 17 C 1.681673 3.894469 3.209993 3.211901 2.290180 18 O 2.674428 4.389115 3.812872 3.048390 1.403179 19 H 3.915392 4.507810 4.752377 4.018234 1.067986 20 H 2.973927 2.452575 4.024349 4.787386 2.246195 21 H 2.570678 4.773600 4.174087 4.167887 2.996328 22 O 1.390418 2.783844 3.065326 3.839797 2.260429 23 H 1.415018 3.866407 2.491597 2.496998 2.996312 16 17 18 19 20 16 C 0.000000 17 C 2.289742 0.000000 18 O 2.260149 1.458869 0.000000 19 H 2.245629 3.261953 2.065913 0.000000 20 H 1.068689 3.262013 3.322111 2.899967 0.000000 21 H 2.995840 1.097687 2.084420 3.901307 3.901194 22 O 1.402524 1.459280 2.333864 3.321637 2.065293 23 H 2.995821 1.097690 2.084420 3.901289 3.901171 21 22 23 21 H 0.000000 22 O 2.084635 0.000000 23 H 1.867136 2.084636 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 1.884176 0.760000 -0.282138 2 6 0 1.906743 -0.701269 -0.315548 3 6 0 1.027965 -1.421497 0.396693 4 6 0 -0.027524 -0.808078 1.267279 5 6 0 -0.051237 0.734625 1.302687 6 6 0 0.984128 1.419467 0.461693 7 1 0 2.626948 1.277597 -0.885200 8 1 0 2.664785 -1.167601 -0.941011 9 1 0 1.031273 -2.510045 0.382872 10 1 0 -1.019402 -1.178934 0.931657 11 1 0 -1.054345 1.089833 0.983944 12 1 0 0.953790 2.507092 0.497578 13 1 0 0.067308 1.075650 2.353238 14 1 0 0.101955 -1.193129 2.301191 15 6 0 -0.237742 -0.631228 -1.233062 16 6 0 -0.276584 0.713690 -1.203646 17 6 0 -1.972719 -0.037254 0.138788 18 8 0 -1.253006 -1.171906 -0.429433 19 1 0 0.359042 -1.381083 -1.704402 20 1 0 0.275824 1.517005 -1.641397 21 1 0 -3.004444 -0.058526 -0.235388 22 8 0 -1.319483 1.160469 -0.379132 23 1 0 -1.846056 -0.057091 1.228965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9143746 1.4349870 1.2683013 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 402.0088207966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.225588505525 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 1.0059 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.25327 -1.09825 -1.07644 -1.03934 -0.95917 Alpha occ. eigenvalues -- -0.91411 -0.88421 -0.84026 -0.77513 -0.76114 Alpha occ. eigenvalues -- -0.70972 -0.66131 -0.62204 -0.60970 -0.58333 Alpha occ. eigenvalues -- -0.56609 -0.54213 -0.52936 -0.51474 -0.51357 Alpha occ. eigenvalues -- -0.49300 -0.48571 -0.46522 -0.43175 -0.42432 Alpha occ. eigenvalues -- -0.41505 -0.39132 -0.35708 -0.31658 -0.29440 Alpha virt. eigenvalues -- 0.02238 0.04434 0.04774 0.07395 0.08275 Alpha virt. eigenvalues -- 0.10234 0.15047 0.15445 0.15666 0.16630 Alpha virt. eigenvalues -- 0.17585 0.17629 0.18392 0.18613 0.20775 Alpha virt. eigenvalues -- 0.21044 0.21514 0.21632 0.22044 0.22209 Alpha virt. eigenvalues -- 0.22682 0.23427 0.23451 0.24231 0.24619 Alpha virt. eigenvalues -- 0.25108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216240 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.215436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047470 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.356562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.360391 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047295 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859318 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872525 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.771538 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.772036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872702 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867309 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.868028 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.026350 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.030598 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.844059 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.399399 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.807869 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.808684 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867776 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.399038 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829935 Mulliken charges: 1 1 C -0.216240 2 C -0.215436 3 C -0.047470 4 C -0.356562 5 C -0.360391 6 C -0.047295 7 H 0.140558 8 H 0.140682 9 H 0.127475 10 H 0.228462 11 H 0.227964 12 H 0.127298 13 H 0.132691 14 H 0.131972 15 C -0.026350 16 C -0.030598 17 C 0.155941 18 O -0.399399 19 H 0.192131 20 H 0.191316 21 H 0.132224 22 O -0.399038 23 H 0.170065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075682 2 C -0.074754 3 C 0.080005 4 C 0.003873 5 C 0.000263 6 C 0.080003 15 C 0.165782 16 C 0.160718 17 C 0.458230 18 O -0.399399 22 O -0.399038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7110 Y= -0.0564 Z= 0.5724 Tot= 0.9146 N-N= 4.020088207966D+02 E-N=-7.264533213891D+02 KE=-3.805764502716D+01 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 -0.023417384 0.011138477 0.029678522 2 6 -0.023294560 -0.011804482 0.030146405 3 6 0.010100770 0.008896295 0.029992772 4 6 -0.021793538 0.000619621 0.114074920 5 6 -0.022315038 -0.000786350 0.111399713 6 6 0.009766149 -0.008539140 0.028306701 7 1 -0.000228891 0.000378132 0.001197585 8 1 -0.000321278 -0.000335508 0.001222458 9 1 0.000400609 0.001346172 0.001066674 10 1 0.034750754 0.050451962 0.071700954 11 1 0.032263954 -0.049921520 0.071087448 12 1 0.000415239 -0.001372921 0.001294953 13 1 -0.001253355 -0.000134578 0.001400249 14 1 -0.001254563 0.000158697 0.001507231 15 6 -0.010613745 0.009648558 -0.049748175 16 6 -0.011767123 -0.009797819 -0.046992982 17 6 0.028052105 0.000196676 -0.121015358 18 8 -0.018868491 0.013172580 -0.113676403 19 1 -0.002632220 0.002591448 -0.018945558 20 1 -0.002066099 -0.002117314 -0.017130938 21 1 -0.001048391 -0.000068853 -0.002484946 22 8 -0.015667408 -0.013986013 -0.108090835 23 1 0.040792504 0.000265880 -0.015991388 ------------------------------------------------------------------- Cartesian Forces: Max 0.121015358 RMS 0.037652687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104276375 RMS 0.021756144 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 --- 0.01301 0.01341 0.01464 0.01681 0.01974 Eigenvalues --- 0.02043 0.02157 0.02380 0.02414 0.02506 Eigenvalues --- 0.02542 0.03205 0.03544 0.03720 0.04440 Eigenvalues --- 0.04786 0.05135 0.05270 0.05592 0.05620 Eigenvalues --- 0.06100 0.06811 0.06848 0.07107 0.08301 Eigenvalues --- 0.08677 0.09854 0.13529 0.13743 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17005 0.19101 0.22000 0.22067 0.22481 Eigenvalues --- 0.25807 0.27184 0.28438 0.30835 0.31200 Eigenvalues --- 0.31891 0.32509 0.32509 0.33939 0.34970 Eigenvalues --- 0.34970 0.35068 0.35069 0.35526 0.37396 Eigenvalues --- 0.37486 0.38954 0.43470 0.51097 0.53965 Eigenvalues --- 0.556521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.69127853D-01 EMin= 1.30097556D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.03122802 RMS(Int)= 0.00069760 Iteration 2 RMS(Cart)= 0.00063524 RMS(Int)= 0.00032603 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00032603 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76245 -0.01766 0.00000 -0.01878 -0.01879 2.74366 R2 2.53411 0.01675 0.00000 0.01064 0.01063 2.54474 R3 2.05564 0.00003 0.00000 0.00003 0.00003 2.05567 R4 2.53411 0.01777 0.00000 0.01152 0.01151 2.54563 R5 2.05563 0.00013 0.00000 0.00013 0.00013 2.05577 R6 2.83349 0.00638 0.00000 0.00702 0.00702 2.84051 R7 2.05723 0.00135 0.00000 0.00132 0.00132 2.05855 R8 4.17567 0.10428 0.00000 0.00000 0.00000 4.17567 R9 2.91640 0.00544 0.00000 0.01135 0.01090 2.92730 R10 2.09921 0.09284 0.00000 0.09353 0.09332 2.19253 R11 2.09922 0.00061 0.00000 0.00063 0.00063 2.09985 R12 2.83349 0.00657 0.00000 0.00705 0.00705 2.84054 R13 2.09921 0.08753 0.00000 0.08702 0.08688 2.18609 R14 2.09922 0.00052 0.00000 0.00054 0.00054 2.09976 R15 2.05723 0.00138 0.00000 0.00135 0.00135 2.05858 R16 4.16635 0.10337 0.00000 0.00000 0.00000 4.16635 R17 2.60973 0.09299 0.00000 0.13122 0.13158 2.74131 R18 2.69263 0.04088 0.00000 0.06814 0.06923 2.76186 R19 2.62751 0.08920 0.00000 0.12637 0.12678 2.75429 R20 2.67400 0.04123 0.00000 0.06814 0.06919 2.74319 R21 2.54319 0.04235 0.00000 0.03152 0.03203 2.57522 R22 2.65162 0.00674 0.00000 0.00541 0.00557 2.65719 R23 2.01820 0.00335 0.00000 0.00312 0.00312 2.02132 R24 2.01953 0.00288 0.00000 0.00269 0.00269 2.02222 R25 2.65039 0.01018 0.00000 0.00901 0.00920 2.65958 R26 2.75686 0.02581 0.00000 0.02963 0.02842 2.78528 R27 2.07433 0.00160 0.00000 0.00159 0.00159 2.07592 R28 2.75764 0.02522 0.00000 0.02922 0.02810 2.78574 R29 2.07433 0.07645 0.00000 0.08890 0.08803 2.16237 A1 2.11137 -0.00979 0.00000 -0.01369 -0.01400 2.09737 A2 2.04028 0.00444 0.00000 0.00614 0.00623 2.04651 A3 2.13153 0.00535 0.00000 0.00754 0.00763 2.13916 A4 2.11137 -0.00902 0.00000 -0.01230 -0.01261 2.09875 A5 2.04029 0.00405 0.00000 0.00545 0.00553 2.04581 A6 2.13153 0.00497 0.00000 0.00685 0.00694 2.13847 A7 2.15311 0.01983 0.00000 0.02965 0.02921 2.18231 A8 2.12740 -0.00953 0.00000 -0.01422 -0.01429 2.11311 A9 2.00268 -0.01031 0.00000 -0.01542 -0.01549 1.98719 A10 2.01871 -0.01127 0.00000 -0.01818 -0.01832 2.00039 A11 1.89287 0.00242 0.00000 -0.01211 -0.01234 1.88053 A12 1.89288 0.00658 0.00000 0.01730 0.01751 1.91039 A13 1.90385 -0.00322 0.00000 -0.00015 -0.00032 1.90354 A14 1.90385 0.00567 0.00000 0.00965 0.00962 1.91347 A15 1.84373 0.00086 0.00000 0.00551 0.00551 1.84924 A16 2.01871 -0.00901 0.00000 -0.01364 -0.01385 2.00486 A17 1.90385 -0.00258 0.00000 -0.00036 -0.00053 1.90332 A18 1.90385 0.00524 0.00000 0.00941 0.00940 1.91325 A19 1.89289 0.00029 0.00000 -0.01599 -0.01612 1.87677 A20 1.89286 0.00605 0.00000 0.01598 0.01615 1.90901 A21 1.84373 0.00085 0.00000 0.00632 0.00631 1.85004 A22 2.15311 0.01926 0.00000 0.02817 0.02772 2.18083 A23 2.12740 -0.00923 0.00000 -0.01346 -0.01354 2.11386 A24 2.00268 -0.01003 0.00000 -0.01471 -0.01478 1.98790 A25 2.03433 0.01300 0.00000 0.01185 0.01202 2.04635 A26 1.76413 0.00988 0.00000 0.02554 0.02569 1.78982 A27 1.67448 -0.01774 0.00000 -0.04132 -0.04149 1.63300 A28 2.05978 0.01182 0.00000 0.00833 0.00857 2.06835 A29 1.76846 0.01153 0.00000 0.02821 0.02833 1.79678 A30 1.67522 -0.01792 0.00000 -0.04130 -0.04146 1.63377 A31 1.93015 -0.00072 0.00000 -0.00040 -0.00096 1.92919 A32 2.38537 0.00037 0.00000 0.00021 0.00015 2.38553 A33 1.96766 0.00035 0.00000 0.00019 0.00012 1.96778 A34 2.38520 0.00048 0.00000 -0.00002 -0.00012 2.38508 A35 1.93120 -0.00049 0.00000 0.00078 0.00020 1.93141 A36 1.96678 0.00000 0.00000 -0.00076 -0.00087 1.96591 A37 1.89215 0.00261 0.00000 0.00592 0.00602 1.89816 A38 1.85384 0.00271 0.00000 -0.00576 -0.00588 1.84797 A39 1.89215 -0.00875 0.00000 -0.01305 -0.01347 1.87867 A40 1.89195 0.00397 0.00000 0.00846 0.00856 1.90051 A41 2.03381 0.00930 0.00000 0.01756 0.01788 2.05170 A42 1.89195 -0.01025 0.00000 -0.01511 -0.01545 1.87650 A43 2.03089 -0.02094 0.00000 -0.05056 -0.05097 1.97992 A44 1.26980 0.01284 0.00000 0.02606 0.02627 1.29608 A45 1.85494 -0.00003 0.00000 0.00374 0.00430 1.85924 A46 2.00241 -0.01952 0.00000 -0.04708 -0.04750 1.95491 A47 1.26162 0.01437 0.00000 0.02779 0.02798 1.28961 A48 1.85464 -0.00147 0.00000 0.00164 0.00216 1.85680 A49 1.85191 -0.00789 0.00000 -0.02452 -0.02550 1.82640 A50 1.44441 0.01337 0.00000 0.02763 0.02797 1.47237 A51 1.44843 0.01356 0.00000 0.02811 0.02843 1.47686 D1 0.00005 0.00031 0.00000 0.00053 0.00049 0.00054 D2 -3.14151 -0.00642 0.00000 -0.01765 -0.01759 3.12408 D3 -3.14150 0.00664 0.00000 0.01810 0.01799 -3.12350 D4 0.00013 -0.00009 0.00000 -0.00007 -0.00009 0.00003 D5 0.00005 0.01810 0.00000 0.04876 0.04861 0.04866 D6 -3.14153 0.00353 0.00000 0.00935 0.00927 -3.13227 D7 -3.14159 0.01144 0.00000 0.03025 0.03015 -3.11144 D8 0.00001 -0.00313 0.00000 -0.00916 -0.00919 -0.00918 D9 -0.00001 -0.01829 0.00000 -0.04898 -0.04889 -0.04890 D10 -3.14158 -0.00422 0.00000 -0.01021 -0.01015 3.13145 D11 3.14155 -0.01119 0.00000 -0.02985 -0.02982 3.11174 D12 -0.00002 0.00287 0.00000 0.00893 0.00893 0.00890 D13 -0.00012 0.01700 0.00000 0.04585 0.04575 0.04563 D14 2.14434 0.00668 0.00000 0.02325 0.02345 2.16779 D15 -2.14458 0.01234 0.00000 0.03240 0.03247 -2.11211 D16 3.14146 0.00385 0.00000 0.00960 0.00946 -3.13226 D17 -0.99727 -0.00647 0.00000 -0.01300 -0.01284 -1.01010 D18 0.99700 -0.00081 0.00000 -0.00385 -0.00381 0.99319 D19 0.00020 0.00048 0.00000 0.00095 0.00095 0.00115 D20 2.13886 -0.00764 0.00000 -0.03023 -0.03018 2.10868 D21 -2.13844 -0.00518 0.00000 -0.01781 -0.01779 -2.15623 D22 -2.13845 0.00792 0.00000 0.03010 0.03006 -2.10839 D23 0.00021 -0.00020 0.00000 -0.00108 -0.00107 -0.00086 D24 2.00610 0.00225 0.00000 0.01134 0.01132 2.01742 D25 2.13885 0.00557 0.00000 0.01840 0.01839 2.15724 D26 -2.00567 -0.00255 0.00000 -0.01278 -0.01275 -2.01842 D27 0.00022 -0.00010 0.00000 -0.00036 -0.00036 -0.00014 D28 -0.79759 0.00816 0.00000 0.01868 0.01885 -0.77874 D29 -2.58586 0.01921 0.00000 0.04876 0.04897 -2.53689 D30 1.41490 -0.00652 0.00000 -0.01250 -0.01233 1.40257 D31 -0.37338 0.00453 0.00000 0.01759 0.01780 -0.35558 D32 -2.82391 -0.00104 0.00000 0.00162 0.00173 -2.82218 D33 1.67100 0.01002 0.00000 0.03170 0.03185 1.70285 D34 -0.00017 -0.01762 0.00000 -0.04712 -0.04703 -0.04721 D35 3.14141 -0.00399 0.00000 -0.01028 -0.01019 3.13122 D36 -2.14464 -0.00807 0.00000 -0.02440 -0.02461 -2.16925 D37 0.99694 0.00555 0.00000 0.01244 0.01223 1.00918 D38 2.14428 -0.01234 0.00000 -0.03181 -0.03185 2.11242 D39 -0.99733 0.00128 0.00000 0.00503 0.00499 -0.99233 D40 -1.42362 0.00616 0.00000 0.01313 0.01302 -1.41059 D41 0.37616 -0.00426 0.00000 -0.01612 -0.01627 0.35988 D42 0.78888 -0.00670 0.00000 -0.01513 -0.01522 0.77366 D43 2.58865 -0.01711 0.00000 -0.04438 -0.04452 2.54414 D44 2.81519 0.00086 0.00000 -0.00103 -0.00110 2.81409 D45 -1.66822 -0.00955 0.00000 -0.03028 -0.03040 -1.69862 D46 -0.05652 0.00841 0.00000 0.02400 0.02329 -0.03322 D47 -1.80196 -0.00209 0.00000 -0.00347 -0.00334 -1.80530 D48 1.78557 0.01322 0.00000 0.03353 0.03262 1.81819 D49 0.04013 0.00272 0.00000 0.00607 0.00599 0.04612 D50 0.61303 -0.01127 0.00000 -0.04248 -0.04195 0.57108 D51 2.01831 0.00864 0.00000 0.00021 0.00003 2.01834 D52 -1.45663 -0.02210 0.00000 -0.04904 -0.04809 -1.50472 D53 -0.05135 -0.00219 0.00000 -0.00635 -0.00611 -0.05746 D54 0.04171 -0.00494 0.00000 -0.01687 -0.01608 0.02563 D55 1.79000 0.00402 0.00000 0.00777 0.00778 1.79778 D56 -1.81228 -0.01099 0.00000 -0.02774 -0.02684 -1.83912 D57 -0.06400 -0.00203 0.00000 -0.00309 -0.00298 -0.06698 D58 -0.61350 0.01043 0.00000 0.04065 0.04020 -0.57330 D59 -2.01579 -0.00931 0.00000 -0.00159 -0.00133 -2.01712 D60 1.48399 0.02030 0.00000 0.04400 0.04313 1.52712 D61 0.08169 0.00056 0.00000 0.00175 0.00160 0.08330 D62 3.14159 0.01665 0.00000 0.04484 0.04468 -3.09691 D63 -0.00001 -0.00110 0.00000 -0.00299 -0.00296 -0.00297 D64 0.00000 0.00019 0.00000 0.00016 0.00017 0.00017 D65 3.14159 -0.01756 0.00000 -0.04767 -0.04747 3.09412 D66 -1.36947 -0.01144 0.00000 -0.02941 -0.02881 -1.39828 D67 -0.00001 -0.00102 0.00000 -0.00817 -0.00823 -0.00824 D68 1.77212 0.00081 0.00000 0.00383 0.00430 1.77642 D69 3.14158 0.01123 0.00000 0.02507 0.02488 -3.11672 D70 1.35454 0.01436 0.00000 0.03530 0.03477 1.38931 D71 0.00002 0.00274 0.00000 0.01284 0.01283 0.01285 D72 -1.78706 0.00115 0.00000 -0.00029 -0.00065 -1.78771 D73 -3.14158 -0.01046 0.00000 -0.02275 -0.02259 3.11902 D74 -2.27764 -0.00997 0.00000 -0.02446 -0.02438 -2.30202 D75 2.03010 0.00991 0.00000 0.02528 0.02538 2.05548 D76 1.97546 -0.01726 0.00000 -0.03420 -0.03423 1.94123 D77 0.00002 0.00262 0.00000 0.01553 0.01553 0.01555 D78 -0.05461 -0.00247 0.00000 -0.00730 -0.00709 -0.06170 D79 -2.03006 0.01741 0.00000 0.04244 0.04267 -1.98739 D80 -1.94369 0.01453 0.00000 0.02814 0.02823 -1.91545 D81 -0.00002 -0.00324 0.00000 -0.01721 -0.01718 -0.01720 D82 2.30929 0.00816 0.00000 0.02010 0.02010 2.32938 D83 -2.03023 -0.00962 0.00000 -0.02525 -0.02532 -2.05555 D84 0.08652 0.00075 0.00000 0.00262 0.00245 0.08897 D85 2.03018 -0.01702 0.00000 -0.04273 -0.04296 1.98722 D86 0.05096 0.00346 0.00000 0.00832 0.00828 0.05923 D87 1.92371 -0.00918 0.00000 -0.02621 -0.02600 1.89771 D88 2.19011 0.00652 0.00000 0.01819 0.01809 2.20820 D89 -2.22032 -0.00612 0.00000 -0.01634 -0.01618 -2.23651 D90 -1.95434 0.01018 0.00000 0.02977 0.02967 -1.92467 D91 -0.08158 -0.00246 0.00000 -0.00476 -0.00461 -0.08620 Item Value Threshold Converged? Maximum Force 0.083876 0.000450 NO RMS Force 0.018341 0.000300 NO Maximum Displacement 0.163586 0.001800 NO RMS Displacement 0.031287 0.001200 NO Predicted change in Energy=-7.628122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089590 -0.812008 0.021525 2 6 0 -3.090403 0.639872 0.021704 3 6 0 -1.927205 1.319147 0.007483 4 6 0 -0.561491 0.692761 0.050783 5 6 0 -0.561895 -0.856297 0.051749 6 6 0 -1.925095 -1.488132 0.007760 7 1 0 -4.056323 -1.310742 0.015860 8 1 0 -4.058086 1.136871 0.016191 9 1 0 -1.912272 2.408343 -0.002035 10 1 0 0.030500 1.071002 -0.872596 11 1 0 0.027417 -1.234653 -0.869020 12 1 0 -1.906604 -2.577291 -0.001282 13 1 0 -0.011345 -1.229006 0.942042 14 1 0 -0.010891 1.066536 0.940658 15 6 0 -1.974288 0.580811 -2.074652 16 6 0 -1.965066 -0.781894 -2.080420 17 6 0 0.232475 -0.086685 -2.190047 18 8 0 -0.662964 1.083235 -2.146686 19 1 0 -2.713328 1.353988 -2.062689 20 1 0 -2.694245 -1.565099 -2.075164 21 1 0 0.782037 -0.075827 -3.141170 22 8 0 -0.647182 -1.269246 -2.160548 23 1 0 0.846065 -0.089707 -1.224197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451880 0.000000 3 C 2.427583 1.347087 0.000000 4 C 2.942188 2.529631 1.503133 0.000000 5 C 2.528264 2.938159 2.568772 1.549059 0.000000 6 C 1.346619 2.426219 2.807280 2.572462 1.503151 7 H 1.087814 2.176679 3.383715 4.028534 3.524036 8 H 2.176268 1.087864 2.138680 3.524855 4.024591 9 H 3.428891 2.125099 1.089340 2.184175 3.533311 10 H 3.752351 3.275008 2.160723 1.160236 2.218069 11 H 3.269164 3.745402 3.333272 2.215350 1.156830 12 H 2.125135 3.428126 3.896503 3.536281 2.184691 13 H 3.239882 3.717570 3.322199 2.188651 1.111143 14 H 3.721844 3.241899 2.146367 1.111191 2.188847 15 C 2.752781 2.375692 2.209670 2.554604 2.929457 16 C 2.384038 2.776100 2.962287 2.947313 2.553541 17 C 4.056262 4.057246 3.386698 2.501847 2.499795 18 O 3.765847 3.284958 2.508865 2.234197 2.933448 19 H 3.029366 2.235362 2.214681 3.087780 3.739636 20 H 2.262642 3.068500 3.639319 3.763804 3.094039 21 H 5.053127 5.050919 4.381776 3.547443 3.551059 22 O 3.306943 3.791607 3.610900 2.957499 2.252123 23 H 4.190814 4.192891 3.345584 2.054031 2.048915 6 7 8 9 10 6 C 0.000000 7 H 2.138613 0.000000 8 H 3.382360 2.447614 0.000000 9 H 3.896508 4.292886 2.494291 0.000000 10 H 3.338943 4.812917 4.184592 2.514104 0.000000 11 H 2.155295 4.179202 4.806148 4.217283 2.305660 12 H 1.089354 2.495141 4.292339 4.985637 4.221564 13 H 2.145336 4.150463 4.778146 4.211308 2.929966 14 H 3.325778 4.782491 4.152032 2.510850 1.813732 15 C 2.935879 3.504723 3.003838 2.763958 2.388389 16 C 2.204737 3.007894 3.529614 3.807898 2.978984 17 C 3.383713 4.975754 4.977298 3.951266 1.765421 18 O 3.584207 4.682159 4.025887 2.813576 1.450637 19 H 3.603570 3.636590 2.485409 2.449418 3.004163 20 H 2.221731 2.508452 3.678922 4.549460 3.977365 21 H 4.386220 5.907755 5.904773 4.825408 2.650746 22 O 2.526368 4.044838 4.707638 4.447954 2.755873 23 H 3.339556 5.202122 5.205166 3.916932 1.461512 11 12 13 14 15 11 H 0.000000 12 H 2.509200 0.000000 13 H 1.811485 2.509929 0.000000 14 H 2.927776 4.214078 2.295542 0.000000 15 C 2.959101 3.778499 4.028527 3.630834 0.000000 16 C 2.375388 2.747669 3.626598 4.045047 1.362748 17 C 1.762099 3.945817 3.342802 3.345214 2.308391 18 O 2.735263 4.421408 3.912967 3.155499 1.406125 19 H 3.954440 4.511669 4.795934 4.050418 1.069639 20 H 2.995233 2.438421 4.051475 4.818825 2.263463 21 H 2.659886 4.831667 4.316468 4.312197 3.027533 22 O 1.457507 2.821269 3.167329 3.934237 2.278442 23 H 1.451633 3.906506 2.593404 2.599590 3.021135 16 17 18 19 20 16 C 0.000000 17 C 2.307492 0.000000 18 O 2.275646 1.473908 0.000000 19 H 2.263229 3.281694 2.069868 0.000000 20 H 1.070112 3.280945 3.338396 2.919176 0.000000 21 H 3.028249 1.098531 2.102486 3.927476 3.929228 22 O 1.407391 1.474150 2.352575 3.340643 2.070094 23 H 3.019056 1.144276 2.122251 3.931489 3.928705 21 22 23 21 H 0.000000 22 O 2.104408 0.000000 23 H 1.918092 2.120814 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 1.916640 0.746163 -0.342289 2 6 0 1.930323 -0.705438 -0.367290 3 6 0 1.050101 -1.405262 0.374398 4 6 0 0.043341 -0.803679 1.314578 5 6 0 0.030460 0.745096 1.341291 6 6 0 1.023648 1.401463 0.423564 7 1 0 2.637293 1.262108 -0.973002 8 1 0 2.660675 -1.185027 -1.015386 9 1 0 1.042307 -2.494459 0.358572 10 1 0 -1.006179 -1.186036 1.000796 11 1 0 -1.022075 1.119227 1.040538 12 1 0 0.994052 2.490155 0.447346 13 1 0 0.196928 1.101747 2.380391 14 1 0 0.216156 -1.193372 2.340747 15 6 0 -0.288794 -0.651819 -1.213786 16 6 0 -0.311693 0.710511 -1.188986 17 6 0 -2.034242 -0.023056 0.159800 18 8 0 -1.320245 -1.177070 -0.415407 19 1 0 0.283128 -1.411740 -1.703227 20 1 0 0.234505 1.506557 -1.650634 21 1 0 -3.073277 -0.037147 -0.196540 22 8 0 -1.362237 1.174793 -0.375629 23 1 0 -1.862367 -0.037672 1.291000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8957966 1.3744925 1.2298589 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 398.3822163673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.003228 -0.014526 0.002904 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.155196937471 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0041 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 -0.016114093 0.006857371 0.026322172 2 6 -0.015587280 -0.006851923 0.026359296 3 6 0.010314973 0.008509086 0.026948362 4 6 -0.011254139 -0.001121030 0.068359636 5 6 -0.011394387 0.001047311 0.067774856 6 6 0.010270116 -0.008318269 0.026289705 7 1 0.000655362 -0.000255803 0.001030533 8 1 0.000630402 0.000312730 0.001051930 9 1 0.000202593 0.001699098 0.000612709 10 1 0.014930807 0.030215583 0.068778446 11 1 0.014663085 -0.030248613 0.067688944 12 1 0.000264170 -0.001694631 0.000765396 13 1 -0.002519865 0.000547692 -0.001261001 14 1 -0.002606501 -0.000503963 -0.001340341 15 6 -0.004272212 -0.008380636 -0.042666519 16 6 -0.005010002 0.007578490 -0.041411095 17 6 0.015232526 -0.000180375 -0.075112718 18 8 -0.005776786 -0.000829769 -0.081862883 19 1 -0.001219305 0.000812993 -0.016659491 20 1 -0.000929179 -0.000571936 -0.015836890 21 1 -0.002839552 -0.000181971 0.000983341 22 8 -0.005330398 0.001232329 -0.078680007 23 1 0.017689665 0.000326236 -0.028134384 ------------------------------------------------------------------- Cartesian Forces: Max 0.081862883 RMS 0.026666854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085697967 RMS 0.015030020 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.04D-02 DEPred=-7.63D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.0454D-01 1.1416D+00 Trust test= 9.23D-01 RLast= 3.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06191962 RMS(Int)= 0.00601934 Iteration 2 RMS(Cart)= 0.00703909 RMS(Int)= 0.00193807 Iteration 3 RMS(Cart)= 0.00003199 RMS(Int)= 0.00193793 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00193793 Iteration 1 RMS(Cart)= 0.00006208 RMS(Int)= 0.00001948 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00002116 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00002224 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00002265 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74366 -0.01148 -0.03758 0.00000 -0.03765 2.70601 R2 2.54474 0.01104 0.02126 0.00000 0.02121 2.56595 R3 2.05567 -0.00047 0.00006 0.00000 0.00006 2.05573 R4 2.54563 0.01087 0.02303 0.00000 0.02301 2.56864 R5 2.05577 -0.00042 0.00026 0.00000 0.00026 2.05603 R6 2.84051 0.00099 0.01403 0.00000 0.01406 2.85457 R7 2.05855 0.00170 0.00265 0.00000 0.00265 2.06120 R8 4.17567 0.08570 0.00000 0.00000 0.00000 4.17567 R9 2.92730 0.00136 0.02180 0.00000 0.01905 2.94635 R10 2.19253 0.04874 0.18663 0.00000 0.18522 2.37775 R11 2.09985 -0.00253 0.00126 0.00000 0.00126 2.10111 R12 2.84054 0.00125 0.01410 0.00000 0.01410 2.85464 R13 2.18609 0.04713 0.17377 0.00000 0.17287 2.35896 R14 2.09976 -0.00244 0.00107 0.00000 0.00107 2.10083 R15 2.05858 0.00169 0.00270 0.00000 0.00270 2.06128 R16 4.16635 0.08522 0.00000 0.00000 0.00000 4.16635 R17 2.74131 0.06380 0.26315 0.00000 0.26493 3.00624 R18 2.76186 0.02356 0.13845 0.00000 0.14454 2.90640 R19 2.75429 0.06216 0.25356 0.00000 0.25584 3.01013 R20 2.74319 0.02369 0.13838 0.00000 0.14436 2.88755 R21 2.57522 0.01599 0.06406 0.00000 0.06698 2.64220 R22 2.65719 0.00276 0.01113 0.00000 0.01210 2.66929 R23 2.02132 0.00124 0.00625 0.00000 0.00625 2.02757 R24 2.02222 0.00097 0.00538 0.00000 0.00538 2.02760 R25 2.65958 0.00390 0.01840 0.00000 0.01948 2.67907 R26 2.78528 0.00918 0.05684 0.00000 0.05001 2.83529 R27 2.07592 -0.00227 0.00319 0.00000 0.00319 2.07911 R28 2.78574 0.00905 0.05620 0.00000 0.04975 2.83549 R29 2.16237 0.04270 0.17607 0.00000 0.17095 2.33332 A1 2.09737 -0.00685 -0.02799 0.00000 -0.02972 2.06765 A2 2.04651 0.00386 0.01246 0.00000 0.01293 2.05945 A3 2.13916 0.00291 0.01525 0.00000 0.01567 2.15483 A4 2.09875 -0.00651 -0.02523 0.00000 -0.02693 2.07182 A5 2.04581 0.00372 0.01106 0.00000 0.01147 2.05729 A6 2.13847 0.00270 0.01387 0.00000 0.01427 2.15274 A7 2.18231 0.01255 0.05841 0.00000 0.05592 2.23823 A8 2.11311 -0.00625 -0.02858 0.00000 -0.02898 2.08412 A9 1.98719 -0.00666 -0.03098 0.00000 -0.03133 1.95586 A10 2.00039 -0.00660 -0.03664 0.00000 -0.03741 1.96298 A11 1.88053 0.00184 -0.02468 0.00000 -0.02614 1.85439 A12 1.91039 0.00283 0.03501 0.00000 0.03630 1.94668 A13 1.90354 -0.00208 -0.00064 0.00000 -0.00161 1.90193 A14 1.91347 0.00500 0.01923 0.00000 0.01899 1.93246 A15 1.84924 -0.00069 0.01103 0.00000 0.01104 1.86029 A16 2.00486 -0.00586 -0.02771 0.00000 -0.02879 1.97606 A17 1.90332 -0.00206 -0.00105 0.00000 -0.00217 1.90116 A18 1.91325 0.00487 0.01879 0.00000 0.01866 1.93191 A19 1.87677 0.00125 -0.03224 0.00000 -0.03312 1.84365 A20 1.90901 0.00263 0.03230 0.00000 0.03328 1.94229 A21 1.85004 -0.00057 0.01262 0.00000 0.01267 1.86271 A22 2.18083 0.01215 0.05544 0.00000 0.05292 2.23375 A23 2.11386 -0.00600 -0.02707 0.00000 -0.02753 2.08633 A24 1.98790 -0.00652 -0.02956 0.00000 -0.02992 1.95798 A25 2.04635 0.01350 0.02405 0.00000 0.02476 2.07112 A26 1.78982 0.00840 0.05138 0.00000 0.05191 1.84173 A27 1.63300 -0.01639 -0.08297 0.00000 -0.08326 1.54974 A28 2.06835 0.01268 0.01714 0.00000 0.01831 2.08666 A29 1.79678 0.00901 0.05666 0.00000 0.05705 1.85383 A30 1.63377 -0.01646 -0.08291 0.00000 -0.08327 1.55050 A31 1.92919 -0.00039 -0.00192 0.00000 -0.00510 1.92409 A32 2.38553 0.00003 0.00031 0.00000 0.00000 2.38553 A33 1.96778 -0.00008 0.00023 0.00000 -0.00033 1.96745 A34 2.38508 0.00025 -0.00024 0.00000 -0.00084 2.38425 A35 1.93141 -0.00067 0.00041 0.00000 -0.00280 1.92860 A36 1.96591 -0.00006 -0.00175 0.00000 -0.00255 1.96336 A37 1.89816 0.00175 0.01203 0.00000 0.01273 1.91089 A38 1.84797 0.00067 -0.01175 0.00000 -0.01240 1.83557 A39 1.87867 -0.00504 -0.02694 0.00000 -0.02969 1.84898 A40 1.90051 0.00237 0.01712 0.00000 0.01778 1.91829 A41 2.05170 0.00538 0.03576 0.00000 0.03787 2.08956 A42 1.87650 -0.00562 -0.03090 0.00000 -0.03318 1.84332 A43 1.97992 -0.01456 -0.10194 0.00000 -0.10420 1.87572 A44 1.29608 0.00909 0.05255 0.00000 0.05369 1.34976 A45 1.85924 0.00032 0.00860 0.00000 0.01172 1.87096 A46 1.95491 -0.01353 -0.09500 0.00000 -0.09738 1.85753 A47 1.28961 0.00968 0.05597 0.00000 0.05701 1.34662 A48 1.85680 0.00003 0.00432 0.00000 0.00724 1.86404 A49 1.82640 -0.00790 -0.05101 0.00000 -0.05608 1.77032 A50 1.47237 0.01202 0.05593 0.00000 0.05767 1.53004 A51 1.47686 0.01206 0.05685 0.00000 0.05858 1.53544 D1 0.00054 0.00005 0.00098 0.00000 0.00074 0.00128 D2 3.12408 -0.00525 -0.03518 0.00000 -0.03483 3.08925 D3 -3.12350 0.00527 0.03598 0.00000 0.03526 -3.08824 D4 0.00003 -0.00003 -0.00018 0.00000 -0.00031 -0.00028 D5 0.04866 0.01502 0.09723 0.00000 0.09631 0.14498 D6 -3.13227 0.00269 0.01853 0.00000 0.01800 -3.11427 D7 -3.11144 0.00952 0.06031 0.00000 0.05971 -3.05173 D8 -0.00918 -0.00282 -0.01839 0.00000 -0.01861 -0.02779 D9 -0.04890 -0.01505 -0.09778 0.00000 -0.09712 -0.14602 D10 3.13145 -0.00289 -0.02030 0.00000 -0.01983 3.11162 D11 3.11174 -0.00947 -0.05963 0.00000 -0.05942 3.05231 D12 0.00890 0.00269 0.01785 0.00000 0.01787 0.02678 D13 0.04563 0.01424 0.09149 0.00000 0.09089 0.13651 D14 2.16779 0.00859 0.04689 0.00000 0.04819 2.21598 D15 -2.11211 0.01023 0.06494 0.00000 0.06538 -2.04673 D16 -3.13226 0.00282 0.01893 0.00000 0.01813 -3.11413 D17 -1.01010 -0.00283 -0.02567 0.00000 -0.02457 -1.03467 D18 0.99319 -0.00119 -0.00763 0.00000 -0.00738 0.98581 D19 0.00115 0.00016 0.00190 0.00000 0.00182 0.00297 D20 2.10868 -0.00373 -0.06037 0.00000 -0.06016 2.04852 D21 -2.15623 -0.00288 -0.03559 0.00000 -0.03557 -2.19181 D22 -2.10839 0.00378 0.06012 0.00000 0.05987 -2.04852 D23 -0.00086 -0.00011 -0.00214 0.00000 -0.00211 -0.00297 D24 2.01742 0.00074 0.02264 0.00000 0.02247 2.03989 D25 2.15724 0.00299 0.03677 0.00000 0.03674 2.19397 D26 -2.01842 -0.00090 -0.02549 0.00000 -0.02525 -2.04366 D27 -0.00014 -0.00004 -0.00071 0.00000 -0.00066 -0.00080 D28 -0.77874 0.00142 0.03769 0.00000 0.03904 -0.73970 D29 -2.53689 0.01147 0.09794 0.00000 0.09910 -2.43780 D30 1.40257 -0.00684 -0.02466 0.00000 -0.02325 1.37933 D31 -0.35558 0.00321 0.03559 0.00000 0.03681 -0.31877 D32 -2.82218 -0.00240 0.00345 0.00000 0.00442 -2.81776 D33 1.70285 0.00766 0.06370 0.00000 0.06448 1.76733 D34 -0.04721 -0.01447 -0.09406 0.00000 -0.09348 -0.14069 D35 3.13122 -0.00289 -0.02037 0.00000 -0.01980 3.11142 D36 -2.16925 -0.00890 -0.04922 0.00000 -0.05041 -2.21966 D37 1.00918 0.00267 0.02447 0.00000 0.02327 1.03244 D38 2.11242 -0.01023 -0.06371 0.00000 -0.06390 2.04853 D39 -0.99233 0.00134 0.00999 0.00000 0.00978 -0.98255 D40 -1.41059 0.00675 0.02605 0.00000 0.02511 -1.38548 D41 0.35988 -0.00304 -0.03255 0.00000 -0.03347 0.32642 D42 0.77366 -0.00096 -0.03044 0.00000 -0.03119 0.74247 D43 2.54414 -0.01075 -0.08904 0.00000 -0.08977 2.45437 D44 2.81409 0.00240 -0.00220 0.00000 -0.00280 2.81130 D45 -1.69862 -0.00739 -0.06079 0.00000 -0.06138 -1.75999 D46 -0.03322 0.00597 0.04659 0.00000 0.04231 0.00908 D47 -1.80530 -0.00078 -0.00667 0.00000 -0.00598 -1.81128 D48 1.81819 0.00939 0.06524 0.00000 0.05966 1.87784 D49 0.04612 0.00264 0.01198 0.00000 0.01137 0.05748 D50 0.57108 -0.00838 -0.08390 0.00000 -0.08042 0.49066 D51 2.01834 0.00855 0.00005 0.00000 -0.00123 2.01711 D52 -1.50472 -0.01935 -0.09617 0.00000 -0.08995 -1.59467 D53 -0.05746 -0.00242 -0.01222 0.00000 -0.01076 -0.06822 D54 0.02563 -0.00469 -0.03216 0.00000 -0.02729 -0.00166 D55 1.79778 0.00164 0.01556 0.00000 0.01565 1.81343 D56 -1.83912 -0.00841 -0.05368 0.00000 -0.04811 -1.88723 D57 -0.06698 -0.00208 -0.00595 0.00000 -0.00517 -0.07215 D58 -0.57330 0.00806 0.08040 0.00000 0.07732 -0.49598 D59 -2.01712 -0.00880 -0.00265 0.00000 -0.00089 -2.01801 D60 1.52712 0.01821 0.08625 0.00000 0.08048 1.60760 D61 0.08330 0.00135 0.00321 0.00000 0.00227 0.08557 D62 -3.09691 0.01425 0.08936 0.00000 0.08832 -3.00859 D63 -0.00297 -0.00044 -0.00592 0.00000 -0.00563 -0.00860 D64 0.00017 0.00009 0.00034 0.00000 0.00033 0.00051 D65 3.09412 -0.01460 -0.09493 0.00000 -0.09362 3.00050 D66 -1.39828 -0.00823 -0.05761 0.00000 -0.05382 -1.45210 D67 -0.00824 -0.00123 -0.01646 0.00000 -0.01675 -0.02498 D68 1.77642 0.00230 0.00860 0.00000 0.01149 1.78791 D69 -3.11672 0.00929 0.04976 0.00000 0.04857 -3.06815 D70 1.38931 0.00960 0.06954 0.00000 0.06613 1.45544 D71 0.01285 0.00192 0.02567 0.00000 0.02547 0.03832 D72 -1.78771 -0.00131 -0.00131 0.00000 -0.00356 -1.79128 D73 3.11902 -0.00899 -0.04518 0.00000 -0.04423 3.07479 D74 -2.30202 -0.00727 -0.04876 0.00000 -0.04823 -2.35025 D75 2.05548 0.00630 0.05077 0.00000 0.05133 2.10682 D76 1.94123 -0.01124 -0.06846 0.00000 -0.06863 1.87260 D77 0.01555 0.00233 0.03107 0.00000 0.03093 0.04648 D78 -0.06170 -0.00280 -0.01418 0.00000 -0.01277 -0.07448 D79 -1.98739 0.01077 0.08535 0.00000 0.08679 -1.90060 D80 -1.91545 0.00975 0.05647 0.00000 0.05709 -1.85836 D81 -0.01720 -0.00258 -0.03436 0.00000 -0.03400 -0.05120 D82 2.32938 0.00619 0.04019 0.00000 0.04011 2.36949 D83 -2.05555 -0.00613 -0.05063 0.00000 -0.05098 -2.10653 D84 0.08897 0.00171 0.00490 0.00000 0.00377 0.09274 D85 1.98722 -0.01061 -0.08592 0.00000 -0.08732 1.89990 D86 0.05923 0.00365 0.01655 0.00000 0.01599 0.07522 D87 1.89771 -0.00740 -0.05201 0.00000 -0.05039 1.84731 D88 2.20820 0.00567 0.03619 0.00000 0.03525 2.24345 D89 -2.23651 -0.00538 -0.03237 0.00000 -0.03113 -2.26764 D90 -1.92467 0.00804 0.05933 0.00000 0.05826 -1.86641 D91 -0.08620 -0.00301 -0.00922 0.00000 -0.00813 -0.09432 Item Value Threshold Converged? Maximum Force 0.053617 0.000450 NO RMS Force 0.011500 0.000300 NO Maximum Displacement 0.336953 0.001800 NO RMS Displacement 0.062939 0.001200 NO Predicted change in Energy=-5.223685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143015 -0.810238 0.061599 2 6 0 -3.145546 0.621719 0.061511 3 6 0 -1.955069 1.276712 0.024737 4 6 0 -0.565498 0.698758 0.154682 5 6 0 -0.566441 -0.860379 0.157562 6 6 0 -1.948733 -1.455364 0.026386 7 1 0 -4.102402 -1.322607 0.039990 8 1 0 -4.107966 1.128688 0.039546 9 1 0 -1.944258 2.367014 -0.004208 10 1 0 0.080006 1.105595 -0.845818 11 1 0 0.070694 -1.267532 -0.835696 12 1 0 -1.927035 -2.545608 -0.000069 13 1 0 -0.042221 -1.251826 1.056374 14 1 0 -0.041559 1.093506 1.052398 15 6 0 -1.945314 0.611325 -2.082349 16 6 0 -1.943938 -0.786845 -2.074548 17 6 0 0.276202 -0.090143 -2.351476 18 8 0 -0.633166 1.100307 -2.267824 19 1 0 -2.682179 1.391222 -2.082402 20 1 0 -2.680279 -1.567212 -2.066265 21 1 0 0.799106 -0.085239 -3.319478 22 8 0 -0.629844 -1.283139 -2.266188 23 1 0 0.928677 -0.092733 -1.303217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431959 0.000000 3 C 2.401652 1.359266 0.000000 4 C 2.988198 2.582879 1.510571 0.000000 5 C 2.578848 2.976176 2.552075 1.559139 0.000000 6 C 1.357843 2.397471 2.732083 2.563209 1.510611 7 H 1.087848 2.167127 3.371607 4.075385 3.567983 8 H 2.165882 1.088003 2.158030 3.570319 4.063583 9 H 3.396510 2.119780 1.090740 2.170093 3.512920 10 H 3.857679 3.385494 2.220063 1.258250 2.299938 11 H 3.367816 3.836464 3.364111 2.291700 1.248310 12 H 2.119888 3.394190 3.822503 3.521881 2.171650 13 H 3.286260 3.759062 3.334182 2.211706 1.111711 14 H 3.771598 3.292291 2.179719 1.111860 2.212215 15 C 2.837577 2.456990 2.209671 2.629800 3.014035 16 C 2.449788 2.826776 2.943703 3.012737 2.623971 17 C 4.246471 4.247071 3.534579 2.758922 2.756553 18 O 3.921191 3.459321 2.652242 2.456493 3.119493 19 H 3.107336 2.324480 2.232003 3.156643 3.816214 20 H 2.305415 3.087931 3.603626 3.813073 3.148544 21 H 5.243818 5.243200 4.541383 3.813998 3.815149 22 O 3.458072 3.921151 3.682037 3.129324 2.461160 23 H 4.353874 4.355711 3.457577 2.232597 2.226777 6 7 8 9 10 6 C 0.000000 7 H 2.157800 0.000000 8 H 3.367459 2.451301 0.000000 9 H 3.822503 4.274675 2.493391 0.000000 10 H 3.381573 4.916641 4.280597 2.529255 0.000000 11 H 2.203759 4.264340 4.895827 4.238081 2.373167 12 H 1.090781 2.495909 4.272994 4.912654 4.251446 13 H 2.176486 4.186062 4.819862 4.223574 3.031618 14 H 3.344660 4.832497 4.190796 2.521607 1.902143 15 C 2.952622 3.591301 3.073624 2.720499 2.423888 16 C 2.204737 3.068758 3.580736 3.772683 3.031082 17 C 3.531061 5.139091 5.140376 4.059277 1.932689 18 O 3.677713 4.819971 4.171211 2.906453 1.590832 19 H 3.617731 3.726453 2.569913 2.411554 3.039801 20 H 2.219652 2.553150 3.706832 4.502437 4.031447 21 H 4.541219 6.069751 6.069267 4.952838 2.837989 22 O 2.650477 4.168774 4.819818 4.490863 2.868342 23 H 3.450232 5.350566 5.353752 3.998942 1.538001 11 12 13 14 15 11 H 0.000000 12 H 2.514492 0.000000 13 H 1.895502 2.518425 0.000000 14 H 3.025228 4.231531 2.345335 0.000000 15 C 3.024655 3.781859 4.116392 3.699111 0.000000 16 C 2.413412 2.719743 3.692616 4.114919 1.398192 17 C 1.930303 4.051256 3.614463 3.617783 2.345127 18 O 2.855359 4.484363 4.114857 3.372525 1.412529 19 H 4.025116 4.517188 4.879242 4.109560 1.072944 20 H 3.028524 2.407031 4.099962 4.875276 2.299230 21 H 2.845623 4.950125 4.606174 4.605372 3.089908 22 O 1.592891 2.900315 3.374270 4.124019 2.313710 23 H 1.528026 3.983702 2.802465 2.810240 3.059832 16 17 18 19 20 16 C 0.000000 17 C 2.343311 0.000000 18 O 2.305823 1.500373 0.000000 19 H 2.299790 3.319467 2.077852 0.000000 20 H 1.072958 3.317206 3.368524 2.958479 0.000000 21 H 3.092958 1.100218 2.136093 3.978648 3.984081 22 O 1.417702 1.500478 2.383449 3.376102 2.079652 23 H 3.054286 1.234738 2.189330 3.980897 3.972517 21 22 23 21 H 0.000000 22 O 2.141561 0.000000 23 H 2.020434 2.184804 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 1.973146 0.720175 -0.463773 2 6 0 1.973001 -0.711772 -0.469545 3 6 0 1.095055 -1.367819 0.334456 4 6 0 0.192887 -0.791602 1.400238 5 6 0 0.197636 0.767520 1.405927 6 6 0 1.095289 1.364232 0.347580 7 1 0 2.644830 1.233542 -1.148396 8 1 0 2.645257 -1.217735 -1.159345 9 1 0 1.065650 -2.458043 0.318313 10 1 0 -0.968601 -1.196175 1.134794 11 1 0 -0.951729 1.176922 1.142053 12 1 0 1.062722 2.454527 0.346826 13 1 0 0.451492 1.155854 2.416202 14 1 0 0.445138 -1.189456 2.407369 15 6 0 -0.383819 -0.696353 -1.163780 16 6 0 -0.377502 0.701787 -1.153393 17 6 0 -2.159731 0.003720 0.198445 18 8 0 -1.452497 -1.186078 -0.380623 19 1 0 0.142086 -1.475525 -1.681006 20 1 0 0.155918 1.482847 -1.659998 21 1 0 -3.210294 0.001104 -0.128345 22 8 0 -1.450577 1.197349 -0.370573 23 1 0 -1.893654 0.002641 1.404173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8653960 1.2636662 1.1562009 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.7086871389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999591 0.007403 -0.027230 0.004736 Ang= 3.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.903728283651E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0024 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 -0.003788038 -0.001207275 0.020527055 2 6 -0.002654599 0.002444629 0.019786501 3 6 0.010776440 0.011591108 0.021962297 4 6 0.003971592 -0.004522803 0.002068370 5 6 0.004472333 0.003809228 0.003527534 6 6 0.011482004 -0.011119137 0.022938448 7 1 0.002315872 -0.001514033 0.000842316 8 1 0.002405748 0.001626283 0.000871920 9 1 -0.000187919 0.002484606 -0.000134293 10 1 -0.014398045 0.000379512 0.068410496 11 1 -0.011946712 -0.001041943 0.066621588 12 1 -0.000004708 -0.002389154 -0.000211564 13 1 -0.004673588 0.001679259 -0.005875958 14 1 -0.004925391 -0.001618081 -0.006214034 15 6 0.006672409 -0.039019404 -0.030822372 16 6 0.007454500 0.036434242 -0.033345576 17 6 -0.003685943 -0.000541656 -0.004040279 18 8 0.009096560 -0.021406473 -0.039218200 19 1 0.001276512 -0.002497886 -0.012944651 20 1 0.001201995 0.002321427 -0.013866950 21 1 -0.005411210 -0.000354227 0.007007380 22 8 0.006185905 0.024022866 -0.038792976 23 1 -0.015635716 0.000438912 -0.049097051 ------------------------------------------------------------------- Cartesian Forces: Max 0.068410496 RMS 0.018811542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057142596 RMS 0.009017943 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01317 0.01332 0.01457 0.01725 0.01996 Eigenvalues --- 0.02040 0.02206 0.02400 0.02456 0.02512 Eigenvalues --- 0.02627 0.03256 0.03388 0.04032 0.04352 Eigenvalues --- 0.04649 0.05166 0.05260 0.05423 0.06104 Eigenvalues --- 0.06185 0.06611 0.06933 0.07882 0.08312 Eigenvalues --- 0.09216 0.09817 0.13278 0.13507 0.15794 Eigenvalues --- 0.15864 0.15911 0.15914 0.15974 0.15986 Eigenvalues --- 0.16986 0.19610 0.21835 0.22618 0.23867 Eigenvalues --- 0.25844 0.26791 0.29546 0.30820 0.31024 Eigenvalues --- 0.32341 0.32509 0.33205 0.34210 0.34970 Eigenvalues --- 0.34993 0.35069 0.35080 0.35541 0.37409 Eigenvalues --- 0.37505 0.39743 0.44467 0.51900 0.53476 Eigenvalues --- 0.556301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.32086486D-02 EMin= 1.31652895D-02 Quartic linear search produced a step of 0.38845. Iteration 1 RMS(Cart)= 0.06117691 RMS(Int)= 0.00366206 Iteration 2 RMS(Cart)= 0.00299428 RMS(Int)= 0.00253892 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00253890 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00253890 Iteration 1 RMS(Cart)= 0.00008392 RMS(Int)= 0.00001896 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00001992 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00002022 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70601 0.00146 -0.01462 0.01625 0.00235 2.70836 R2 2.56595 0.00147 0.00824 -0.00203 0.00651 2.57246 R3 2.05573 -0.00135 0.00003 -0.00387 -0.00385 2.05189 R4 2.56864 -0.00070 0.00894 -0.00736 0.00194 2.57058 R5 2.05603 -0.00139 0.00010 -0.00404 -0.00394 2.05209 R6 2.85457 -0.00919 0.00546 -0.03403 -0.02890 2.82567 R7 2.06120 0.00249 0.00103 0.00647 0.00750 2.06870 R8 4.17567 0.05695 0.00000 0.00000 0.00000 4.17567 R9 2.94635 -0.00429 0.00740 -0.04212 -0.03966 2.90668 R10 2.37775 -0.01705 0.07195 -0.11401 -0.04384 2.33391 R11 2.10111 -0.00791 0.00049 -0.02450 -0.02401 2.07710 R12 2.85464 -0.00909 0.00548 -0.03260 -0.02738 2.82726 R13 2.35896 -0.01380 0.06715 -0.09871 -0.03336 2.32560 R14 2.10083 -0.00755 0.00042 -0.02334 -0.02292 2.07791 R15 2.06128 0.00239 0.00105 0.00619 0.00724 2.06851 R16 4.16635 0.05714 0.00000 0.00000 0.00000 4.16635 R17 3.00624 0.02369 0.10291 0.06958 0.17456 3.18080 R18 2.90640 -0.00122 0.05615 0.01491 0.07769 2.98409 R19 3.01013 0.02467 0.09938 0.07766 0.17908 3.18920 R20 2.88755 -0.00128 0.05608 0.01832 0.08096 2.96851 R21 2.64220 -0.02752 0.02602 -0.06626 -0.03609 2.60611 R22 2.66929 -0.00649 0.00470 -0.01614 -0.01002 2.65928 R23 2.02757 -0.00269 0.00243 -0.00900 -0.00658 2.02099 R24 2.02760 -0.00262 0.00209 -0.00859 -0.00651 2.02109 R25 2.67907 -0.00942 0.00757 -0.02687 -0.01781 2.66126 R26 2.83529 -0.01522 0.01943 -0.06407 -0.05205 2.78324 R27 2.07911 -0.00874 0.00124 -0.02652 -0.02529 2.05383 R28 2.83549 -0.01525 0.01933 -0.06507 -0.05303 2.78246 R29 2.33332 -0.00762 0.06640 -0.08408 -0.02383 2.30948 A1 2.06765 -0.00143 -0.01154 -0.00076 -0.01625 2.05140 A2 2.05945 0.00298 0.00502 0.01240 0.01830 2.07775 A3 2.15483 -0.00172 0.00609 -0.01413 -0.00714 2.14768 A4 2.07182 -0.00180 -0.01046 -0.00496 -0.01923 2.05259 A5 2.05729 0.00331 0.00446 0.01529 0.02072 2.07801 A6 2.15274 -0.00166 0.00554 -0.01268 -0.00624 2.14650 A7 2.23823 -0.00064 0.02172 -0.02775 -0.01385 2.22439 A8 2.08412 -0.00036 -0.01126 0.00604 -0.00677 2.07735 A9 1.95586 0.00023 -0.01217 0.01032 -0.00311 1.95275 A10 1.96298 0.00199 -0.01453 0.01995 0.00315 1.96613 A11 1.85439 0.00030 -0.01015 -0.01539 -0.02423 1.83016 A12 1.94668 -0.00326 0.01410 -0.01558 -0.00061 1.94607 A13 1.90193 -0.00063 -0.00062 0.01055 0.00886 1.91079 A14 1.93246 0.00353 0.00738 0.01684 0.02457 1.95703 A15 1.86029 -0.00229 0.00429 -0.01934 -0.01543 1.84485 A16 1.97606 0.00027 -0.01119 0.00543 -0.00800 1.96807 A17 1.90116 -0.00104 -0.00084 0.01103 0.00895 1.91011 A18 1.93191 0.00374 0.00725 0.01638 0.02400 1.95591 A19 1.84365 0.00162 -0.01286 -0.00323 -0.01456 1.82909 A20 1.94229 -0.00270 0.01293 -0.01106 0.00291 1.94520 A21 1.86271 -0.00216 0.00492 -0.02071 -0.01605 1.84666 A22 2.23375 -0.00062 0.02056 -0.02391 -0.01123 2.22252 A23 2.08633 -0.00017 -0.01069 0.00502 -0.00708 2.07925 A24 1.95798 0.00003 -0.01162 0.00744 -0.00542 1.95255 A25 2.07112 0.01296 0.00962 0.03073 0.04048 2.11160 A26 1.84173 0.00739 0.02016 0.03876 0.05900 1.90073 A27 1.54974 -0.01541 -0.03234 -0.08328 -0.11527 1.43447 A28 2.08666 0.01281 0.00711 0.03406 0.04112 2.12778 A29 1.85383 0.00645 0.02216 0.03270 0.05485 1.90869 A30 1.55050 -0.01523 -0.03235 -0.08396 -0.11587 1.43463 A31 1.92409 0.00127 -0.00198 -0.00139 -0.00647 1.91762 A32 2.38553 -0.00109 0.00000 -0.00587 -0.01002 2.37551 A33 1.96745 -0.00120 -0.00013 -0.00610 -0.01098 1.95646 A34 2.38425 -0.00069 -0.00032 -0.00218 -0.00651 2.37774 A35 1.92860 0.00065 -0.00109 -0.00825 -0.01211 1.91649 A36 1.96336 -0.00098 -0.00099 -0.00298 -0.00854 1.95481 A37 1.91089 0.00022 0.00494 -0.00105 0.00414 1.91503 A38 1.83557 -0.00235 -0.00482 -0.00172 -0.00520 1.83037 A39 1.84898 0.00131 -0.01153 0.00065 -0.01357 1.83541 A40 1.91829 -0.00036 0.00690 -0.00756 -0.00029 1.91800 A41 2.08956 -0.00108 0.01471 0.00360 0.02097 2.11053 A42 1.84332 0.00208 -0.01289 0.00582 -0.00986 1.83346 A43 1.87572 -0.00499 -0.04048 -0.05306 -0.09480 1.78092 A44 1.34976 0.00323 0.02085 0.02456 0.04557 1.39533 A45 1.87096 -0.00065 0.00455 0.00042 0.00659 1.87755 A46 1.85753 -0.00458 -0.03783 -0.05420 -0.09346 1.76408 A47 1.34662 0.00257 0.02214 0.02111 0.04344 1.39006 A48 1.86404 0.00093 0.00281 0.00915 0.01350 1.87754 A49 1.77032 -0.00880 -0.02178 -0.04833 -0.07694 1.69338 A50 1.53004 0.01041 0.02240 0.05534 0.07955 1.60959 A51 1.53544 0.01004 0.02276 0.05283 0.07745 1.61289 D1 0.00128 -0.00031 0.00029 -0.00364 -0.00314 -0.00186 D2 3.08925 -0.00344 -0.01353 -0.05108 -0.06428 3.02497 D3 -3.08824 0.00322 0.01370 0.04818 0.06192 -3.02632 D4 -0.00028 0.00010 -0.00012 0.00074 0.00079 0.00051 D5 0.14498 0.01026 0.03741 0.14630 0.18239 0.32736 D6 -3.11427 0.00151 0.00699 0.01607 0.02226 -3.09201 D7 -3.05173 0.00667 0.02319 0.09232 0.11530 -2.93643 D8 -0.02779 -0.00209 -0.00723 -0.03791 -0.04482 -0.07262 D9 -0.14602 -0.00999 -0.03773 -0.14314 -0.17918 -0.32521 D10 3.11162 -0.00094 -0.00770 -0.01145 -0.01816 3.09346 D11 3.05231 -0.00684 -0.02308 -0.09387 -0.11632 2.93600 D12 0.02678 0.00220 0.00694 0.03783 0.04471 0.07148 D13 0.13651 0.01006 0.03530 0.14113 0.17647 0.31298 D14 2.21598 0.01061 0.01872 0.15547 0.17370 2.38967 D15 -2.04673 0.00638 0.02540 0.11551 0.14151 -1.90521 D16 -3.11413 0.00153 0.00704 0.01735 0.02481 -3.08932 D17 -1.03467 0.00208 -0.00954 0.03170 0.02204 -1.01263 D18 0.98581 -0.00215 -0.00287 -0.00826 -0.01014 0.97566 D19 0.00297 -0.00032 0.00071 -0.00388 -0.00322 -0.00025 D20 2.04852 0.00116 -0.02337 0.00266 -0.02031 2.02820 D21 -2.19181 0.00007 -0.01382 -0.00643 -0.02029 -2.21209 D22 -2.04852 -0.00149 0.02326 -0.00367 0.01921 -2.02931 D23 -0.00297 -0.00001 -0.00082 0.00287 0.00211 -0.00085 D24 2.03989 -0.00110 0.00873 -0.00622 0.00214 2.04203 D25 2.19397 -0.00037 0.01427 0.00379 0.01814 2.21211 D26 -2.04366 0.00112 -0.00981 0.01033 0.00105 -2.04262 D27 -0.00080 0.00003 -0.00026 0.00123 0.00107 0.00027 D28 -0.73970 -0.00962 0.01516 -0.05238 -0.03422 -0.77392 D29 -2.43780 -0.00012 0.03849 0.01341 0.05498 -2.38281 D30 1.37933 -0.00741 -0.00903 -0.03171 -0.03969 1.33964 D31 -0.31877 0.00208 0.01430 0.03409 0.04951 -0.26926 D32 -2.81776 -0.00486 0.00172 -0.01697 -0.01456 -2.83231 D33 1.76733 0.00464 0.02505 0.04882 0.07464 1.84197 D34 -0.14069 -0.00959 -0.03631 -0.13629 -0.17251 -0.31320 D35 3.11142 -0.00135 -0.00769 -0.01400 -0.02196 3.08947 D36 -2.21966 -0.00951 -0.01958 -0.15074 -0.16976 -2.38942 D37 1.03244 -0.00127 0.00904 -0.02845 -0.01920 1.01324 D38 2.04853 -0.00653 -0.02482 -0.11896 -0.14419 1.90434 D39 -0.98255 0.00171 0.00380 0.00333 0.00637 -0.97618 D40 -1.38548 0.00752 0.00975 0.02917 0.03810 -1.34739 D41 0.32642 -0.00214 -0.01300 -0.03951 -0.05367 0.27275 D42 0.74247 0.00820 -0.01211 0.03976 0.02501 0.76748 D43 2.45437 -0.00146 -0.03487 -0.02892 -0.06675 2.38762 D44 2.81130 0.00486 -0.00109 0.01547 0.01392 2.82522 D45 -1.75999 -0.00480 -0.02384 -0.05321 -0.07784 -1.83783 D46 0.00908 0.00186 0.01643 0.02812 0.04172 0.05080 D47 -1.81128 0.00093 -0.00232 0.01306 0.01190 -1.79938 D48 1.87784 0.00353 0.02317 0.03005 0.04748 1.92532 D49 0.05748 0.00259 0.00442 0.01498 0.01766 0.07514 D50 0.49066 -0.00597 -0.03124 -0.07489 -0.10091 0.38975 D51 2.01711 0.00685 -0.00048 -0.00721 -0.00933 2.00778 D52 -1.59467 -0.01578 -0.03494 -0.08661 -0.11263 -1.70730 D53 -0.06822 -0.00296 -0.00418 -0.01893 -0.02104 -0.08927 D54 -0.00166 -0.00416 -0.01060 -0.04785 -0.05560 -0.05726 D55 1.81343 -0.00180 0.00608 -0.02423 -0.01920 1.79422 D56 -1.88723 -0.00476 -0.01869 -0.04186 -0.05480 -1.94203 D57 -0.07215 -0.00240 -0.00201 -0.01824 -0.01841 -0.09055 D58 -0.49598 0.00630 0.03004 0.07920 0.10396 -0.39202 D59 -2.01801 -0.00678 -0.00035 0.00971 0.01088 -2.00713 D60 1.60760 0.01577 0.03126 0.09252 0.11499 1.72259 D61 0.08557 0.00269 0.00088 0.02302 0.02191 0.10748 D62 -3.00859 0.01097 0.03431 0.14486 0.17743 -2.83116 D63 -0.00860 0.00061 -0.00219 0.00913 0.00695 -0.00165 D64 0.00051 -0.00002 0.00013 0.00061 0.00078 0.00129 D65 3.00050 -0.01037 -0.03637 -0.13512 -0.16970 2.83081 D66 -1.45210 -0.00410 -0.02091 -0.03949 -0.05687 -1.50898 D67 -0.02498 -0.00212 -0.00651 -0.02699 -0.03316 -0.05814 D68 1.78791 0.00410 0.00446 0.06774 0.07438 1.86229 D69 -3.06815 0.00609 0.01887 0.08025 0.09809 -2.97006 D70 1.45544 0.00300 0.02569 0.02385 0.04561 1.50105 D71 0.03832 0.00120 0.00989 0.01295 0.02245 0.06077 D72 -1.79128 -0.00470 -0.00138 -0.07673 -0.08038 -1.87166 D73 3.07479 -0.00650 -0.01718 -0.08763 -0.10354 2.97124 D74 -2.35025 -0.00330 -0.01873 -0.02666 -0.04479 -2.39504 D75 2.10682 0.00104 0.01994 0.02311 0.04371 2.15052 D76 1.87260 -0.00170 -0.02666 -0.01634 -0.04365 1.82896 D77 0.04648 0.00263 0.01202 0.03343 0.04485 0.09133 D78 -0.07448 -0.00358 -0.00496 -0.02238 -0.02525 -0.09973 D79 -1.90060 0.00076 0.03371 0.02739 0.06324 -1.83736 D80 -1.85836 0.00204 0.02218 0.02504 0.04780 -1.81056 D81 -0.05120 -0.00230 -0.01321 -0.02833 -0.04109 -0.09229 D82 2.36949 0.00326 0.01558 0.03099 0.04596 2.41545 D83 -2.10653 -0.00108 -0.01980 -0.02238 -0.04293 -2.14946 D84 0.09274 0.00338 0.00146 0.02741 0.02679 0.11953 D85 1.89990 -0.00096 -0.03392 -0.02596 -0.06210 1.83781 D86 0.07522 0.00426 0.00621 0.02421 0.02955 0.10477 D87 1.84731 -0.00550 -0.01957 -0.02924 -0.04732 1.80000 D88 2.24345 0.00494 0.01369 0.02599 0.03851 2.28197 D89 -2.26764 -0.00483 -0.01209 -0.02746 -0.03835 -2.30599 D90 -1.86641 0.00549 0.02263 0.02345 0.04471 -1.82171 D91 -0.09432 -0.00428 -0.00316 -0.03000 -0.03215 -0.12648 Item Value Threshold Converged? Maximum Force 0.026567 0.000450 NO RMS Force 0.006288 0.000300 NO Maximum Displacement 0.302252 0.001800 NO RMS Displacement 0.062227 0.001200 NO Predicted change in Energy=-3.592740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162003 -0.802519 0.172979 2 6 0 -3.162394 0.630684 0.171572 3 6 0 -1.969446 1.261155 -0.000992 4 6 0 -0.601825 0.686159 0.185706 5 6 0 -0.600834 -0.851990 0.185592 6 6 0 -1.967421 -1.431710 -0.000804 7 1 0 -4.110740 -1.329929 0.199935 8 1 0 -4.111359 1.157927 0.197978 9 1 0 -1.948977 2.354503 -0.051587 10 1 0 0.049579 1.098519 -0.779169 11 1 0 0.048115 -1.261110 -0.776697 12 1 0 -1.943273 -2.524897 -0.051106 13 1 0 -0.107054 -1.264815 1.077128 14 1 0 -0.108752 1.100466 1.076420 15 6 0 -1.895943 0.589043 -2.104682 16 6 0 -1.888004 -0.790021 -2.108598 17 6 0 0.306478 -0.086150 -2.412402 18 8 0 -0.595488 1.075525 -2.333691 19 1 0 -2.635186 1.355766 -2.201686 20 1 0 -2.616565 -1.566318 -2.210704 21 1 0 0.833826 -0.077332 -3.362688 22 8 0 -0.580928 -1.259036 -2.342736 23 1 0 0.918418 -0.087940 -1.354519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433203 0.000000 3 C 2.389813 1.360293 0.000000 4 C 2.961560 2.561208 1.495280 0.000000 5 C 2.561678 2.959747 2.524538 1.538150 0.000000 6 C 1.361289 2.389799 2.692865 2.526858 1.496121 7 H 1.085813 2.178110 3.367376 4.046887 3.542325 8 H 2.178359 1.085918 2.153610 3.541122 4.045208 9 H 3.389491 2.119843 1.094710 2.157429 3.486452 10 H 3.851596 3.382240 2.169901 1.235052 2.271187 11 H 3.378912 3.845187 3.321760 2.267267 1.230656 12 H 2.121817 3.390211 3.786474 3.488043 2.157958 13 H 3.219304 3.707836 3.318338 2.201302 1.099581 14 H 3.709434 3.219343 2.156112 1.099155 2.201773 15 C 2.954165 2.605180 2.209671 2.632499 2.999873 16 C 2.613201 2.973490 2.942100 3.016156 2.631341 17 C 4.384945 4.384501 3.579100 2.858609 2.856449 18 O 4.049375 3.614309 2.713614 2.549316 3.172086 19 H 3.251886 2.536937 2.301133 3.206645 3.835606 20 H 2.561803 3.286333 3.646394 3.856892 3.211802 21 H 5.384560 5.381640 4.577213 3.903219 3.904950 22 O 3.633067 4.068998 3.709866 3.190179 2.560962 23 H 4.415168 4.415699 3.462925 2.298404 2.294306 6 7 8 9 10 6 C 0.000000 7 H 2.155103 0.000000 8 H 3.367819 2.487856 0.000000 9 H 3.786599 4.279196 2.483943 0.000000 10 H 3.328093 4.915715 4.274547 2.470041 0.000000 11 H 2.166449 4.272542 4.909476 4.193664 2.359630 12 H 1.094610 2.487747 4.280868 4.879404 4.198890 13 H 2.156562 4.099172 4.762042 4.214990 3.009272 14 H 3.320690 4.763502 4.098271 2.496285 1.862333 15 C 2.918022 3.728141 3.245603 2.708295 2.408652 16 C 2.204737 3.249827 3.749413 3.758064 3.014663 17 C 3.577283 5.280445 5.280066 4.076435 2.033935 18 O 3.689280 4.956053 4.333300 2.945458 1.683205 19 H 3.613837 3.893327 2.824291 2.468053 3.049212 20 H 2.307199 2.845983 3.931624 4.525517 4.032242 21 H 4.580785 6.221736 6.217641 4.961976 2.944866 22 O 2.727054 4.350835 4.976030 4.492058 2.898335 23 H 3.459238 5.408446 5.409352 3.985614 1.579112 11 12 13 14 15 11 H 0.000000 12 H 2.467644 0.000000 13 H 1.860312 2.496482 0.000000 14 H 3.005942 4.216638 2.365281 0.000000 15 C 2.994323 3.730421 4.093999 3.684428 0.000000 16 C 2.396757 2.691863 3.680498 4.109016 1.379092 17 C 2.030471 4.072418 3.706357 3.708417 2.324056 18 O 2.880680 4.470991 4.165266 3.444763 1.407229 19 H 4.009830 4.490355 4.899951 4.146568 1.069464 20 H 3.041390 2.456840 4.147095 4.919964 2.275108 21 H 2.950596 4.966833 4.691198 4.688426 3.078681 22 O 1.687654 2.951264 3.452544 4.181008 2.280642 23 H 1.570869 3.978306 2.889556 2.894279 2.990264 16 17 18 19 20 16 C 0.000000 17 C 2.324539 0.000000 18 O 2.280685 1.472830 0.000000 19 H 2.274059 3.282820 2.063087 0.000000 20 H 1.069516 3.282645 3.328545 2.922157 0.000000 21 H 3.080426 1.086838 2.104959 3.928834 3.930565 22 O 1.408277 1.472414 2.334623 3.328221 2.062928 23 H 2.989575 1.222126 2.145773 3.928114 3.926163 21 22 23 21 H 0.000000 22 O 2.106717 0.000000 23 H 2.009978 2.143846 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048418 0.732235 -0.482614 2 6 0 2.055648 -0.700778 -0.504802 3 6 0 1.118344 -1.347427 0.239311 4 6 0 0.317426 -0.793409 1.373973 5 6 0 0.308091 0.744539 1.397094 6 6 0 1.102086 1.345078 0.280267 7 1 0 2.713148 1.273159 -1.149340 8 1 0 2.726013 -1.214372 -1.187481 9 1 0 1.073506 -2.440639 0.203728 10 1 0 -0.829927 -1.209450 1.184653 11 1 0 -0.840277 1.149897 1.219751 12 1 0 1.042758 2.438079 0.279520 13 1 0 0.619719 1.144895 2.372636 14 1 0 0.633549 -1.220067 2.336350 15 6 0 -0.472144 -0.664033 -1.133993 16 6 0 -0.488115 0.714771 -1.110719 17 6 0 -2.204910 -0.018995 0.274086 18 8 0 -1.524904 -1.167932 -0.347817 19 1 0 -0.033823 -1.419384 -1.751303 20 1 0 -0.069418 1.502126 -1.701167 21 1 0 -3.259127 -0.029834 0.010032 22 8 0 -1.554471 1.166185 -0.309249 23 1 0 -1.850191 -0.032317 1.443525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9218852 1.2050907 1.1069194 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.0689472466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.006066 -0.021712 -0.003534 Ang= -2.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.492095987275E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0013 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 -0.000621425 0.002671136 0.006501049 2 6 -0.001448255 -0.003333685 0.006997871 3 6 0.000188482 0.020009232 0.024022680 4 6 0.013563432 0.002309474 -0.012107330 5 6 0.013009866 -0.002114247 -0.011259637 6 6 -0.000480938 -0.019324060 0.023828161 7 1 0.001459174 -0.000557769 0.000511486 8 1 0.001346294 0.000479872 0.000463952 9 1 -0.000861896 0.001287777 -0.002869020 10 1 -0.012324710 -0.003958552 0.055300239 11 1 -0.011440456 0.003438018 0.054531149 12 1 -0.000980524 -0.001255556 -0.002598118 13 1 -0.001536194 0.000451277 0.000487519 14 1 -0.001465102 -0.000431498 0.000610326 15 6 -0.002651261 -0.015352002 -0.026336545 16 6 -0.002743283 0.015613964 -0.025388965 17 6 0.002532450 -0.000152771 0.011710353 18 8 0.008784350 -0.003716141 -0.026577132 19 1 -0.000592422 -0.000717235 -0.004412674 20 1 -0.000580791 0.000816564 -0.004083960 21 1 0.000144982 -0.000145831 0.001262130 22 8 0.008506865 0.003742778 -0.025706738 23 1 -0.011808638 0.000239257 -0.044886795 ------------------------------------------------------------------- Cartesian Forces: Max 0.055300239 RMS 0.014622811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034584251 RMS 0.005829046 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.12D-02 DEPred=-3.59D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-01 DXNew= 8.4853D-01 2.4478D+00 Trust test= 1.15D+00 RLast= 8.16D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01325 0.01440 0.01486 0.02027 0.02036 Eigenvalues --- 0.02051 0.02321 0.02389 0.02428 0.02555 Eigenvalues --- 0.03035 0.03224 0.03278 0.03387 0.04285 Eigenvalues --- 0.04317 0.04537 0.05103 0.05281 0.05492 Eigenvalues --- 0.06259 0.06544 0.06688 0.07233 0.08178 Eigenvalues --- 0.08575 0.09850 0.12915 0.13454 0.15014 Eigenvalues --- 0.15334 0.15524 0.15535 0.15871 0.15946 Eigenvalues --- 0.16898 0.20060 0.21181 0.22873 0.24264 Eigenvalues --- 0.25692 0.27229 0.29887 0.30674 0.31651 Eigenvalues --- 0.32343 0.32509 0.33188 0.34237 0.34966 Eigenvalues --- 0.34970 0.35068 0.35069 0.35526 0.37415 Eigenvalues --- 0.37526 0.39732 0.46193 0.52321 0.52848 Eigenvalues --- 0.559091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.78846333D-02 EMin= 1.32497538D-02 Quartic linear search produced a step of 1.14299. Iteration 1 RMS(Cart)= 0.06735321 RMS(Int)= 0.01814514 Iteration 2 RMS(Cart)= 0.01536928 RMS(Int)= 0.00844995 Iteration 3 RMS(Cart)= 0.00016738 RMS(Int)= 0.00844730 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00844730 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00844730 Iteration 1 RMS(Cart)= 0.00033741 RMS(Int)= 0.00009429 Iteration 2 RMS(Cart)= 0.00005621 RMS(Int)= 0.00010129 Iteration 3 RMS(Cart)= 0.00001508 RMS(Int)= 0.00010512 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00010642 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00010684 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00010698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70836 0.00231 0.00269 0.00798 0.01332 2.72168 R2 2.57246 0.00218 0.00744 0.00616 0.01513 2.58760 R3 2.05189 -0.00099 -0.00440 -0.00328 -0.00768 2.04421 R4 2.57058 0.00345 0.00222 0.01346 0.01660 2.58718 R5 2.05209 -0.00093 -0.00450 -0.00291 -0.00741 2.04468 R6 2.82567 0.00243 -0.03303 0.02877 -0.00551 2.82016 R7 2.06870 0.00140 0.00858 0.00397 0.01254 2.08124 R8 4.17567 0.03453 0.00000 0.00000 0.00000 4.17567 R9 2.90668 0.00507 -0.04534 0.02512 -0.03929 2.86739 R10 2.33391 -0.01954 -0.05011 -0.08321 -0.14044 2.19347 R11 2.07710 -0.00033 -0.02744 0.01026 -0.01718 2.05992 R12 2.82726 0.00232 -0.03130 0.02640 -0.00567 2.82159 R13 2.32560 -0.01962 -0.03813 -0.09335 -0.13845 2.18715 R14 2.07791 -0.00046 -0.02620 0.00892 -0.01728 2.06063 R15 2.06851 0.00135 0.00827 0.00383 0.01210 2.08061 R16 4.16635 0.03458 0.00000 0.00000 0.00000 4.16635 R17 3.18080 0.01958 0.19952 0.16595 0.37090 3.55170 R18 2.98409 0.00299 0.08880 0.08818 0.19998 3.18407 R19 3.18920 0.01917 0.20468 0.15727 0.36576 3.55497 R20 2.96851 0.00284 0.09254 0.08109 0.19657 3.16508 R21 2.60611 -0.00639 -0.04125 0.01290 -0.01667 2.58944 R22 2.65928 0.00411 -0.01145 0.02639 0.01898 2.67825 R23 2.02099 0.00030 -0.00752 0.00523 -0.00229 2.01870 R24 2.02109 0.00019 -0.00744 0.00460 -0.00283 2.01826 R25 2.66126 0.00484 -0.02036 0.03566 0.01940 2.68066 R26 2.78324 -0.00271 -0.05949 0.00204 -0.08156 2.70169 R27 2.05383 -0.00103 -0.02890 0.00729 -0.02161 2.03221 R28 2.78246 -0.00261 -0.06062 0.00348 -0.08041 2.70205 R29 2.30948 -0.01199 -0.02724 -0.07052 -0.11742 2.19206 A1 2.05140 0.00335 -0.01857 0.02828 0.00043 2.05183 A2 2.07775 -0.00069 0.02092 -0.01014 0.01325 2.09100 A3 2.14768 -0.00278 -0.00816 -0.01732 -0.02288 2.12480 A4 2.05259 0.00332 -0.02199 0.03181 -0.00011 2.05248 A5 2.07801 -0.00080 0.02368 -0.01404 0.01249 2.09050 A6 2.14650 -0.00265 -0.00713 -0.01788 -0.02223 2.12428 A7 2.22439 -0.00701 -0.01583 -0.04505 -0.07825 2.14613 A8 2.07735 0.00227 -0.00774 0.02012 0.01209 2.08944 A9 1.95275 0.00418 -0.00356 0.03778 0.03390 1.98665 A10 1.96613 0.00228 0.00360 0.01418 0.01451 1.98065 A11 1.83016 -0.00108 -0.02770 -0.03208 -0.05331 1.77685 A12 1.94607 -0.00153 -0.00070 0.00448 0.00512 1.95119 A13 1.91079 -0.00026 0.01013 0.00806 0.01218 1.92297 A14 1.95703 0.00020 0.02809 -0.01164 0.01583 1.97286 A15 1.84485 0.00018 -0.01764 0.01606 -0.00102 1.84383 A16 1.96807 0.00279 -0.00914 0.02710 0.01337 1.98143 A17 1.91011 -0.00038 0.01023 0.00399 0.00999 1.92010 A18 1.95591 0.00023 0.02743 -0.00651 0.02005 1.97596 A19 1.82909 -0.00144 -0.01664 -0.05277 -0.06354 1.76555 A20 1.94520 -0.00175 0.00333 0.00294 0.00887 1.95408 A21 1.84666 0.00029 -0.01834 0.02198 0.00325 1.84991 A22 2.22252 -0.00685 -0.01283 -0.04750 -0.07805 2.14447 A23 2.07925 0.00203 -0.00810 0.01899 0.01039 2.08964 A24 1.95255 0.00422 -0.00620 0.04003 0.03344 1.98600 A25 2.11160 0.00866 0.04627 0.02256 0.06778 2.17938 A26 1.90073 0.00513 0.06743 0.05274 0.11388 2.01462 A27 1.43447 -0.01016 -0.13175 -0.08986 -0.21394 1.22054 A28 2.12778 0.00820 0.04700 0.00400 0.05066 2.17843 A29 1.90869 0.00531 0.06270 0.05988 0.11579 2.02448 A30 1.43463 -0.01019 -0.13243 -0.08699 -0.21119 1.22344 A31 1.91762 -0.00040 -0.00739 -0.00340 -0.01727 1.90035 A32 2.37551 -0.00073 -0.01145 -0.00214 -0.01936 2.35615 A33 1.95646 0.00051 -0.01255 0.01326 -0.00847 1.94799 A34 2.37774 -0.00086 -0.00744 -0.00874 -0.02263 2.35510 A35 1.91649 -0.00042 -0.01385 0.00199 -0.01893 1.89756 A36 1.95481 0.00058 -0.00977 0.00859 -0.01078 1.94403 A37 1.91503 -0.00027 0.00473 -0.00257 0.00111 1.91614 A38 1.83037 -0.00070 -0.00594 0.01540 0.02043 1.85080 A39 1.83541 0.00194 -0.01551 0.00771 -0.01834 1.81707 A40 1.91800 0.00003 -0.00034 0.00530 0.00416 1.92215 A41 2.11053 -0.00240 0.02397 -0.02494 0.01024 2.12078 A42 1.83346 0.00164 -0.01127 0.00483 -0.01632 1.81714 A43 1.78092 -0.00109 -0.10835 -0.02612 -0.13405 1.64688 A44 1.39533 -0.00086 0.05209 0.00995 0.05833 1.45366 A45 1.87755 0.00087 0.00753 -0.00250 0.00520 1.88275 A46 1.76408 -0.00062 -0.10682 -0.01117 -0.11921 1.64486 A47 1.39006 -0.00071 0.04965 0.01148 0.05821 1.44827 A48 1.87754 0.00053 0.01542 -0.01082 0.00487 1.88241 A49 1.69338 -0.00697 -0.08795 -0.06797 -0.17403 1.51935 A50 1.60959 0.00859 0.09092 0.06368 0.15785 1.76744 A51 1.61289 0.00877 0.08853 0.06627 0.15873 1.77162 D1 -0.00186 0.00009 -0.00359 0.00580 0.00281 0.00095 D2 3.02497 -0.00134 -0.07347 0.00356 -0.06996 2.95501 D3 -3.02632 0.00137 0.07078 -0.00059 0.07092 -2.95540 D4 0.00051 -0.00006 0.00090 -0.00284 -0.00185 -0.00133 D5 0.32736 0.00346 0.20847 -0.02514 0.18014 0.50751 D6 -3.09201 0.00139 0.02544 0.03629 0.06040 -3.03161 D7 -2.93643 0.00229 0.13179 -0.01777 0.11328 -2.82314 D8 -0.07262 0.00022 -0.05123 0.04365 -0.00646 -0.07907 D9 -0.32521 -0.00353 -0.20480 0.01978 -0.18149 -0.50670 D10 3.09346 -0.00164 -0.02076 -0.04777 -0.06760 3.02586 D11 2.93600 -0.00219 -0.13295 0.02166 -0.10973 2.82627 D12 0.07148 -0.00030 0.05110 -0.04589 0.00417 0.07565 D13 0.31298 0.00298 0.20170 -0.02958 0.17188 0.48487 D14 2.38967 0.00322 0.19853 -0.03228 0.16099 2.55066 D15 -1.90521 0.00212 0.16175 -0.02899 0.13357 -1.77164 D16 -3.08932 0.00110 0.02836 0.03272 0.06239 -3.02693 D17 -1.01263 0.00133 0.02519 0.03001 0.05149 -0.96114 D18 0.97566 0.00023 -0.01159 0.03331 0.02408 0.99975 D19 -0.00025 0.00013 -0.00368 0.00852 0.00528 0.00503 D20 2.02820 -0.00022 -0.02322 -0.03806 -0.05910 1.96911 D21 -2.21209 0.00003 -0.02319 -0.01228 -0.03592 -2.24802 D22 -2.02931 0.00026 0.02196 0.03459 0.05495 -1.97436 D23 -0.00085 -0.00009 0.00242 -0.01199 -0.00943 -0.01028 D24 2.04203 0.00016 0.00245 0.01379 0.01374 2.05578 D25 2.21211 0.00008 0.02073 0.01663 0.03838 2.25049 D26 -2.04262 -0.00027 0.00120 -0.02995 -0.02600 -2.06862 D27 0.00027 -0.00002 0.00122 -0.00417 -0.00283 -0.00256 D28 -0.77392 -0.00504 -0.03911 0.00322 -0.02619 -0.80011 D29 -2.38281 0.00106 0.06285 0.07244 0.14409 -2.23873 D30 1.33964 -0.00310 -0.04537 0.00582 -0.03316 1.30648 D31 -0.26926 0.00300 0.05659 0.07504 0.13711 -0.13214 D32 -2.83231 -0.00290 -0.01664 0.00565 -0.00808 -2.84040 D33 1.84197 0.00320 0.08532 0.07487 0.16220 2.00417 D34 -0.31320 -0.00326 -0.19718 0.01796 -0.17919 -0.49238 D35 3.08947 -0.00117 -0.02509 -0.03813 -0.06404 3.02542 D36 -2.38942 -0.00340 -0.19403 0.03168 -0.15891 -2.54834 D37 1.01324 -0.00131 -0.02195 -0.02441 -0.04377 0.96947 D38 1.90434 -0.00213 -0.16480 0.03349 -0.13259 1.77175 D39 -0.97618 -0.00004 0.00728 -0.02260 -0.01745 -0.99363 D40 -1.34739 0.00324 0.04354 0.01148 0.04847 -1.29891 D41 0.27275 -0.00285 -0.06134 -0.05637 -0.12338 0.14936 D42 0.76748 0.00552 0.02859 0.01539 0.03364 0.80113 D43 2.38762 -0.00056 -0.07630 -0.05246 -0.13821 2.24940 D44 2.82522 0.00300 0.01591 0.00429 0.01689 2.84211 D45 -1.83783 -0.00308 -0.08897 -0.06355 -0.15497 -1.99280 D46 0.05080 0.00224 0.04768 0.02741 0.06800 0.11880 D47 -1.79938 0.00135 0.01360 0.02507 0.04169 -1.75769 D48 1.92532 0.00266 0.05427 0.03729 0.07173 1.99705 D49 0.07514 0.00177 0.02018 0.03495 0.04541 0.12055 D50 0.38975 -0.00596 -0.11534 -0.11894 -0.21115 0.17860 D51 2.00778 0.00365 -0.01066 -0.04717 -0.06375 1.94403 D52 -1.70730 -0.01211 -0.12874 -0.11649 -0.20880 -1.91610 D53 -0.08927 -0.00250 -0.02405 -0.04473 -0.06140 -0.15067 D54 -0.05726 -0.00134 -0.06355 0.01300 -0.04283 -0.10009 D55 1.79422 -0.00081 -0.02195 0.00511 -0.01817 1.77605 D56 -1.94203 -0.00186 -0.06263 -0.00477 -0.05034 -1.99237 D57 -0.09055 -0.00134 -0.02104 -0.01266 -0.02568 -0.11623 D58 -0.39202 0.00586 0.11882 0.10943 0.20519 -0.18683 D59 -2.00713 -0.00356 0.01243 0.04014 0.05919 -1.94794 D60 1.72259 0.01150 0.13143 0.08829 0.18382 1.90642 D61 0.10748 0.00208 0.02504 0.01900 0.03782 0.14530 D62 -2.83116 0.00274 0.20280 -0.03457 0.16230 -2.66887 D63 -0.00165 -0.00028 0.00794 -0.02423 -0.01622 -0.01787 D64 0.00129 0.00008 0.00090 0.00241 0.00342 0.00471 D65 2.83081 -0.00295 -0.19396 0.01274 -0.17510 2.65571 D66 -1.50898 0.00065 -0.06501 0.02106 -0.03320 -1.54217 D67 -0.05814 -0.00043 -0.03790 0.02355 -0.01196 -0.07011 D68 1.86229 0.00282 0.08501 -0.00423 0.08737 1.94966 D69 -2.97006 0.00174 0.11211 -0.00174 0.10861 -2.86146 D70 1.50105 0.00003 0.05213 0.02183 0.06371 1.56476 D71 0.06077 0.00088 0.02566 0.01462 0.03824 0.09901 D72 -1.87166 -0.00244 -0.09188 0.02641 -0.07150 -1.94315 D73 2.97124 -0.00159 -0.11835 0.01920 -0.09696 2.87428 D74 -2.39504 -0.00108 -0.05119 -0.02378 -0.07082 -2.46586 D75 2.15052 0.00043 0.04996 0.00060 0.05353 2.20405 D76 1.82896 -0.00060 -0.04989 -0.03715 -0.08770 1.74126 D77 0.09133 0.00091 0.05126 -0.01277 0.03665 0.12799 D78 -0.09973 -0.00289 -0.02887 -0.05144 -0.07027 -0.17000 D79 -1.83736 -0.00138 0.07228 -0.02706 0.05408 -1.78327 D80 -1.81056 -0.00011 0.05464 0.00609 0.06243 -1.74813 D81 -0.09229 -0.00105 -0.04696 -0.00087 -0.04637 -0.13866 D82 2.41545 0.00057 0.05253 -0.00198 0.04750 2.46295 D83 -2.14946 -0.00037 -0.04907 -0.00894 -0.06130 -2.21076 D84 0.11953 0.00239 0.03062 0.02242 0.04354 0.16307 D85 1.83781 0.00145 -0.07098 0.01546 -0.06526 1.77254 D86 0.10477 0.00360 0.03377 0.05688 0.08752 0.19229 D87 1.80000 -0.00259 -0.05408 -0.00525 -0.04987 1.75013 D88 2.28197 0.00322 0.04402 0.04181 0.07978 2.36175 D89 -2.30599 -0.00297 -0.04383 -0.02033 -0.05760 -2.36359 D90 -1.82171 0.00298 0.05110 0.03498 0.07810 -1.74360 D91 -0.12648 -0.00321 -0.03675 -0.02716 -0.05928 -0.18576 Item Value Threshold Converged? Maximum Force 0.022700 0.000450 NO RMS Force 0.004317 0.000300 NO Maximum Displacement 0.285182 0.001800 NO RMS Displacement 0.072420 0.001200 NO Predicted change in Energy=-3.181317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138411 -0.817695 0.263315 2 6 0 -3.145121 0.622539 0.260662 3 6 0 -1.971291 1.261727 -0.035876 4 6 0 -0.630714 0.674478 0.255916 5 6 0 -0.623859 -0.842848 0.263051 6 6 0 -1.957803 -1.446308 -0.029922 7 1 0 -4.072875 -1.359642 0.320330 8 1 0 -4.085153 1.155606 0.314477 9 1 0 -1.960937 2.356493 -0.155645 10 1 0 0.001707 1.073555 -0.631824 11 1 0 0.001873 -1.240315 -0.625786 12 1 0 -1.935179 -2.541526 -0.140462 13 1 0 -0.173020 -1.266419 1.161040 14 1 0 -0.185594 1.107273 1.151906 15 6 0 -1.854223 0.608045 -2.143394 16 6 0 -1.861987 -0.762062 -2.123602 17 6 0 0.308423 -0.093085 -2.500840 18 8 0 -0.540502 1.055154 -2.431299 19 1 0 -2.580604 1.364658 -2.346051 20 1 0 -2.596612 -1.515031 -2.308055 21 1 0 0.840158 -0.096622 -3.435575 22 8 0 -0.556270 -1.229149 -2.422253 23 1 0 0.868217 -0.092847 -1.484863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440252 0.000000 3 C 2.403264 1.369077 0.000000 4 C 2.918078 2.514948 1.492364 0.000000 5 C 2.514678 2.916183 2.516776 1.517358 0.000000 6 C 1.369298 2.402976 2.708075 2.518056 1.493120 7 H 1.081748 2.189367 3.378625 3.998783 3.487989 8 H 2.189258 1.081996 2.145325 3.488275 3.997126 9 H 3.411369 2.140607 1.101347 2.183588 3.492688 10 H 3.773386 3.301889 2.069609 1.160733 2.205614 11 H 3.290971 3.762922 3.240614 2.200908 1.157390 12 H 2.140653 3.411182 3.804861 3.493053 2.183550 13 H 3.130624 3.634862 3.325343 2.189934 1.090437 14 H 3.635137 3.128591 2.150208 1.090065 2.187489 15 C 3.078006 2.728757 2.209669 2.694083 3.067550 16 C 2.707347 3.041097 2.909685 3.040031 2.689908 17 C 4.477307 4.479395 3.620588 3.011783 3.011709 18 O 4.185408 3.770656 2.797835 2.715544 3.296799 19 H 3.447115 2.768461 2.391394 3.323952 3.938191 20 H 2.718780 3.386499 3.642006 3.902904 3.309709 21 H 5.480031 5.482865 4.615985 4.047860 4.047226 22 O 3.748202 4.162803 3.728477 3.286629 2.713790 23 H 4.431094 4.434582 3.463703 2.421960 2.417436 6 7 8 9 10 6 C 0.000000 7 H 2.145627 0.000000 8 H 3.378488 2.515284 0.000000 9 H 3.804880 4.300754 2.485042 0.000000 10 H 3.248335 4.840378 4.195788 2.392624 0.000000 11 H 2.058596 4.184846 4.829939 4.124401 2.313878 12 H 1.101014 2.485744 4.300946 4.898110 4.130590 13 H 2.153185 3.990533 4.678424 4.249211 2.953027 14 H 3.325391 4.678476 3.988757 2.534184 1.793854 15 C 2.949214 3.855404 3.364224 2.649454 2.438446 16 C 2.204738 3.349318 3.816300 3.688906 3.011353 17 C 3.615582 5.362736 5.365515 4.080486 2.224487 18 O 3.746020 5.087274 4.484855 2.981564 1.879479 19 H 3.695114 4.093687 3.063622 2.483063 3.113140 20 H 2.367000 3.018593 4.028118 4.475003 4.032591 21 H 4.609633 6.311888 6.315826 4.962041 3.151720 22 O 2.781133 4.461535 5.062584 4.468493 2.969751 23 H 3.454722 5.410903 5.415914 3.971171 1.684936 11 12 13 14 15 11 H 0.000000 12 H 2.383455 0.000000 13 H 1.795554 2.534760 0.000000 14 H 2.950678 4.247940 2.373742 0.000000 15 C 3.027320 3.733375 4.154437 3.727272 0.000000 16 C 2.438474 2.665463 3.727716 4.127186 1.370272 17 C 2.219446 4.074309 3.875289 3.876528 2.301389 18 O 2.970392 4.486553 4.292976 3.601117 1.417271 19 H 4.051467 4.532049 5.001871 4.247120 1.068252 20 H 3.107672 2.487900 4.239131 4.965966 2.255152 21 H 3.147328 4.953566 4.850137 4.852476 3.070176 22 O 1.881208 2.971581 3.603923 4.286127 2.266655 23 H 1.674888 3.957584 3.076077 3.082752 2.887316 16 17 18 19 20 16 C 0.000000 17 C 2.302286 0.000000 18 O 2.267878 1.429672 0.000000 19 H 2.255844 3.239668 2.065205 0.000000 20 H 1.068017 3.240113 3.293726 2.879985 0.000000 21 H 3.076633 1.075400 2.059462 3.876082 3.885174 22 O 1.418542 1.429864 2.284375 3.291135 2.063436 23 H 2.882681 1.159991 2.048936 3.841917 3.834748 21 22 23 21 H 0.000000 22 O 2.063843 0.000000 23 H 1.950918 2.049157 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090233 0.707160 -0.558479 2 6 0 2.083241 -0.732975 -0.541501 3 6 0 1.103191 -1.353958 0.185310 4 6 0 0.478526 -0.742592 1.394929 5 6 0 0.489375 0.774650 1.379640 6 6 0 1.116527 1.353911 0.154673 7 1 0 2.732567 1.233605 -1.251618 8 1 0 2.719773 -1.281486 -1.223175 9 1 0 0.997233 -2.449048 0.135165 10 1 0 -0.611222 -1.135932 1.323966 11 1 0 -0.591862 1.177611 1.289637 12 1 0 1.023890 2.448718 0.083615 13 1 0 0.897557 1.210778 2.291907 14 1 0 0.883327 -1.162803 2.315689 15 6 0 -0.592368 -0.710217 -1.076957 16 6 0 -0.563394 0.659654 -1.093022 17 6 0 -2.240310 0.025216 0.351263 18 8 0 -1.653589 -1.136747 -0.239975 19 1 0 -0.291060 -1.480079 -1.753485 20 1 0 -0.233138 1.399101 -1.789305 21 1 0 -3.299622 0.032469 0.166089 22 8 0 -1.621955 1.146981 -0.284184 23 1 0 -1.813216 0.040098 1.429663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9453604 1.1506348 1.0618600 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9843429729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999451 0.016205 -0.028317 0.005749 Ang= 3.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.163876692384E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0004 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 0.001968378 0.008909070 -0.003238175 2 6 0.001764481 -0.008679780 -0.003749236 3 6 -0.013549162 0.016570246 0.027423557 4 6 0.009941037 0.011615934 -0.016254076 5 6 0.009074049 -0.011497195 -0.016694191 6 6 -0.013915883 -0.015386927 0.029254003 7 1 -0.001572746 0.000561172 0.000712555 8 1 -0.001431846 -0.000617025 0.000816292 9 1 -0.000285344 -0.004097535 -0.002464835 10 1 0.003912971 -0.002954066 0.024879164 11 1 0.005872788 0.002452574 0.024131600 12 1 -0.000334103 0.004047931 -0.003028941 13 1 -0.000407086 -0.000808775 0.006505702 14 1 -0.000175251 0.001094424 0.006848858 15 6 -0.001299663 0.000203927 -0.019292566 16 6 -0.000317561 -0.001478787 -0.023289777 17 6 0.016373753 -0.000015261 0.017022035 18 8 -0.011861966 0.021401442 -0.012015532 19 1 -0.000840010 0.001297319 0.002096781 20 1 -0.001227855 -0.001265607 0.001316925 21 1 0.006180930 -0.000463529 -0.005971530 22 8 -0.011603744 -0.020840361 -0.011607759 23 1 0.003733835 -0.000049193 -0.023400855 ------------------------------------------------------------------- Cartesian Forces: Max 0.029254003 RMS 0.011200741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019939640 RMS 0.004227899 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.28D-02 DEPred=-3.18D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 1.4270D+00 3.6343D+00 Trust test= 1.03D+00 RLast= 1.21D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01344 0.01452 0.01522 0.02019 0.02094 Eigenvalues --- 0.02134 0.02250 0.02264 0.02403 0.02629 Eigenvalues --- 0.02802 0.03126 0.03244 0.03541 0.04210 Eigenvalues --- 0.04294 0.04445 0.05156 0.05380 0.05414 Eigenvalues --- 0.06206 0.06518 0.06757 0.07401 0.07972 Eigenvalues --- 0.08842 0.09895 0.12448 0.13088 0.13912 Eigenvalues --- 0.14513 0.14897 0.14988 0.15680 0.15840 Eigenvalues --- 0.16702 0.20255 0.20649 0.22651 0.25167 Eigenvalues --- 0.25357 0.27874 0.30173 0.30312 0.30567 Eigenvalues --- 0.32367 0.32509 0.33444 0.34680 0.34970 Eigenvalues --- 0.35055 0.35069 0.35195 0.35934 0.37423 Eigenvalues --- 0.37540 0.39647 0.46190 0.51995 0.54200 Eigenvalues --- 0.558641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.20835315D-02 EMin= 1.34353959D-02 Quartic linear search produced a step of 0.16996. Iteration 1 RMS(Cart)= 0.04010156 RMS(Int)= 0.00220612 Iteration 2 RMS(Cart)= 0.00123894 RMS(Int)= 0.00186489 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00186488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00186488 Iteration 1 RMS(Cart)= 0.00020930 RMS(Int)= 0.00004744 Iteration 2 RMS(Cart)= 0.00002343 RMS(Int)= 0.00004977 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00005038 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00005048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72168 -0.00694 0.00226 -0.02226 -0.01954 2.70214 R2 2.58760 0.00034 0.00257 0.00159 0.00437 2.59197 R3 2.04421 0.00112 -0.00131 0.00243 0.00112 2.04533 R4 2.58718 0.00012 0.00282 -0.00126 0.00178 2.58896 R5 2.04468 0.00098 -0.00126 0.00197 0.00071 2.04539 R6 2.82016 0.01200 -0.00094 0.03071 0.02953 2.84969 R7 2.08124 -0.00381 0.00213 -0.00972 -0.00759 2.07365 R8 4.17567 0.01971 0.00000 0.00000 0.00000 4.17567 R9 2.86739 0.01060 -0.00668 0.02823 0.01671 2.88410 R10 2.19347 -0.00577 -0.02387 -0.04051 -0.06663 2.12684 R11 2.05992 0.00599 -0.00292 0.01218 0.00926 2.06919 R12 2.82159 0.01197 -0.00096 0.03174 0.03066 2.85224 R13 2.18715 -0.00300 -0.02353 -0.02178 -0.04797 2.13918 R14 2.06063 0.00550 -0.00294 0.01095 0.00802 2.06864 R15 2.08061 -0.00373 0.00206 -0.00956 -0.00750 2.07311 R16 4.16635 0.01994 0.00000 0.00000 0.00000 4.16635 R17 3.55170 0.01068 0.06304 0.09335 0.15594 3.70764 R18 3.18407 0.01071 0.03399 0.08515 0.12428 3.30835 R19 3.55497 0.01099 0.06216 0.10503 0.16744 3.72241 R20 3.16508 0.01054 0.03341 0.09177 0.12992 3.29500 R21 2.58944 0.01243 -0.00283 0.01465 0.01410 2.60354 R22 2.67825 0.00470 0.00323 0.00967 0.01381 2.69206 R23 2.01870 0.00109 -0.00039 0.00083 0.00044 2.01914 R24 2.01826 0.00151 -0.00048 0.00211 0.00162 2.01988 R25 2.68066 0.00294 0.00330 0.00034 0.00478 2.68543 R26 2.70169 0.01649 -0.01386 0.04084 0.02247 2.72416 R27 2.03221 0.00825 -0.00367 0.01826 0.01458 2.04679 R28 2.70205 0.01560 -0.01367 0.03704 0.01881 2.72086 R29 2.19206 -0.00627 -0.01996 -0.03539 -0.05904 2.13302 A1 2.05183 0.00352 0.00007 0.01071 0.00950 2.06133 A2 2.09100 -0.00309 0.00225 -0.01059 -0.00793 2.08307 A3 2.12480 -0.00032 -0.00389 0.00035 -0.00307 2.12174 A4 2.05248 0.00336 -0.00002 0.00728 0.00598 2.05846 A5 2.09050 -0.00293 0.00212 -0.00747 -0.00493 2.08556 A6 2.12428 -0.00027 -0.00378 0.00252 -0.00082 2.12346 A7 2.14613 -0.00070 -0.01330 0.00121 -0.01414 2.13199 A8 2.08944 0.00028 0.00205 0.00368 0.00620 2.09563 A9 1.98665 0.00104 0.00576 0.00611 0.01221 1.99886 A10 1.98065 -0.00154 0.00247 0.00001 0.00258 1.98323 A11 1.77685 0.00340 -0.00906 0.02185 0.01340 1.79025 A12 1.95119 -0.00074 0.00087 -0.01800 -0.01666 1.93453 A13 1.92297 0.00054 0.00207 -0.00264 -0.00221 1.92077 A14 1.97286 -0.00098 0.00269 -0.01120 -0.00917 1.96369 A15 1.84383 -0.00007 -0.00017 0.01501 0.01559 1.85942 A16 1.98143 -0.00275 0.00227 -0.01312 -0.01096 1.97047 A17 1.92010 0.00038 0.00170 0.00465 0.00421 1.92430 A18 1.97596 -0.00099 0.00341 -0.02050 -0.01805 1.95792 A19 1.76555 0.00477 -0.01080 0.05544 0.04552 1.81107 A20 1.95408 -0.00028 0.00151 -0.02042 -0.01915 1.93493 A21 1.84991 -0.00029 0.00055 0.00461 0.00614 1.85605 A22 2.14447 -0.00014 -0.01327 0.00683 -0.00839 2.13608 A23 2.08964 0.00016 0.00177 0.00329 0.00539 2.09503 A24 1.98600 0.00075 0.00568 0.00478 0.01057 1.99657 A25 2.17938 0.00112 0.01152 -0.03151 -0.01979 2.15959 A26 2.01462 0.00140 0.01936 0.03873 0.05440 2.06902 A27 1.22054 -0.00067 -0.03636 -0.03074 -0.06376 1.15678 A28 2.17843 0.00146 0.00861 -0.01166 -0.00310 2.17534 A29 2.02448 0.00041 0.01968 0.02655 0.04197 2.06644 A30 1.22344 -0.00054 -0.03589 -0.03551 -0.06826 1.15519 A31 1.90035 0.00145 -0.00294 0.01053 0.00591 1.90626 A32 2.35615 -0.00015 -0.00329 -0.00653 -0.00981 2.34634 A33 1.94799 -0.00068 -0.00144 -0.01001 -0.01208 1.93591 A34 2.35510 -0.00022 -0.00385 0.00141 -0.00261 2.35249 A35 1.89756 0.00215 -0.00322 0.01177 0.00723 1.90479 A36 1.94403 -0.00085 -0.00183 -0.00083 -0.00307 1.94096 A37 1.91614 0.00081 0.00019 0.00713 0.00699 1.92313 A38 1.85080 -0.00100 0.00347 0.00681 0.01269 1.86349 A39 1.81707 0.00083 -0.00312 0.00681 0.00165 1.81871 A40 1.92215 -0.00021 0.00071 -0.00662 -0.00607 1.91608 A41 2.12078 -0.00200 0.00174 -0.01849 -0.01404 2.10673 A42 1.81714 0.00165 -0.00277 0.00782 0.00228 1.81942 A43 1.64688 0.00148 -0.02278 -0.02479 -0.04838 1.59849 A44 1.45366 -0.00321 0.00991 -0.00155 0.00754 1.46120 A45 1.88275 -0.00166 0.00088 -0.01924 -0.01887 1.86388 A46 1.64486 0.00109 -0.02026 -0.03883 -0.05943 1.58543 A47 1.44827 -0.00363 0.00989 -0.00516 0.00357 1.45184 A48 1.88241 -0.00103 0.00083 -0.01289 -0.01256 1.86985 A49 1.51935 -0.00224 -0.02958 -0.04829 -0.07942 1.43993 A50 1.76744 0.00301 0.02683 0.02522 0.05126 1.81871 A51 1.77162 0.00235 0.02698 0.02100 0.04705 1.81867 D1 0.00095 -0.00010 0.00048 -0.00659 -0.00608 -0.00513 D2 2.95501 0.00082 -0.01189 0.00727 -0.00481 2.95020 D3 -2.95540 -0.00074 0.01205 -0.00945 0.00288 -2.95252 D4 -0.00133 0.00018 -0.00031 0.00441 0.00414 0.00281 D5 0.50751 -0.00131 0.03062 -0.01000 0.02063 0.52814 D6 -3.03161 0.00120 0.01027 0.03604 0.04659 -2.98502 D7 -2.82314 -0.00096 0.01925 -0.00828 0.01096 -2.81218 D8 -0.07907 0.00155 -0.00110 0.03776 0.03691 -0.04216 D9 -0.50670 0.00155 -0.03085 0.01549 -0.01526 -0.52196 D10 3.02586 -0.00058 -0.01149 -0.01971 -0.03131 2.99455 D11 2.82627 0.00090 -0.01865 0.00247 -0.01611 2.81016 D12 0.07565 -0.00124 0.00071 -0.03273 -0.03216 0.04349 D13 0.48487 -0.00252 0.02921 -0.00668 0.02282 0.50769 D14 2.55066 -0.00054 0.02736 0.00345 0.02967 2.58032 D15 -1.77164 0.00085 0.02270 0.02494 0.04777 -1.72387 D16 -3.02693 -0.00062 0.01060 0.02623 0.03723 -2.98970 D17 -0.96114 0.00136 0.00875 0.03635 0.04407 -0.91707 D18 0.99975 0.00274 0.00409 0.05785 0.06218 1.06192 D19 0.00503 -0.00049 0.00090 -0.01415 -0.01312 -0.00809 D20 1.96911 0.00405 -0.01004 0.04956 0.03945 2.00856 D21 -2.24802 0.00330 -0.00611 0.04534 0.03842 -2.20959 D22 -1.97436 -0.00414 0.00934 -0.03956 -0.02989 -2.00425 D23 -0.01028 0.00040 -0.00160 0.02414 0.02268 0.01239 D24 2.05578 -0.00035 0.00234 0.01992 0.02165 2.07743 D25 2.25049 -0.00378 0.00652 -0.04953 -0.04217 2.20832 D26 -2.06862 0.00075 -0.00442 0.01417 0.01040 -2.05822 D27 -0.00256 0.00001 -0.00048 0.00995 0.00937 0.00682 D28 -0.80011 0.00114 -0.00445 -0.00288 -0.00531 -0.80542 D29 -2.23873 0.00066 0.02449 0.02384 0.05104 -2.18768 D30 1.30648 0.00148 -0.00564 0.00797 0.00412 1.31060 D31 -0.13214 0.00100 0.02330 0.03469 0.06047 -0.07167 D32 -2.84040 0.00056 -0.00137 0.00217 0.00137 -2.83902 D33 2.00417 0.00008 0.02757 0.02890 0.05772 2.06189 D34 -0.49238 0.00312 -0.03045 0.02578 -0.00505 -0.49744 D35 3.02542 0.00085 -0.01089 -0.01745 -0.02889 2.99653 D36 -2.54834 0.00107 -0.02701 -0.00683 -0.03247 -2.58080 D37 0.96947 -0.00120 -0.00744 -0.05006 -0.05630 0.91317 D38 1.77175 -0.00096 -0.02254 -0.03305 -0.05542 1.71633 D39 -0.99363 -0.00323 -0.00297 -0.07627 -0.07926 -1.07289 D40 -1.29891 -0.00187 0.00824 -0.03982 -0.03379 -1.33271 D41 0.14936 -0.00171 -0.02097 -0.07313 -0.09669 0.05268 D42 0.80113 -0.00231 0.00572 -0.02309 -0.01918 0.78195 D43 2.24940 -0.00215 -0.02349 -0.05640 -0.08207 2.16734 D44 2.84211 -0.00071 0.00287 -0.02054 -0.01815 2.82395 D45 -1.99280 -0.00055 -0.02634 -0.05386 -0.08105 -2.07385 D46 0.11880 -0.00366 0.01156 -0.05347 -0.04391 0.07489 D47 -1.75769 -0.00170 0.00708 -0.03647 -0.03005 -1.78775 D48 1.99705 -0.00253 0.01219 -0.01965 -0.01060 1.98645 D49 0.12055 -0.00057 0.00772 -0.00265 0.00326 0.12381 D50 0.17860 -0.00177 -0.03589 -0.06522 -0.09638 0.08222 D51 1.94403 0.00015 -0.01083 -0.05345 -0.06720 1.87683 D52 -1.91610 -0.00260 -0.03549 -0.01392 -0.04094 -1.95704 D53 -0.15067 -0.00067 -0.01044 -0.00216 -0.01177 -0.16243 D54 -0.10009 0.00146 -0.00728 -0.00533 -0.01108 -0.11117 D55 1.77605 0.00017 -0.00309 -0.01443 -0.01697 1.75908 D56 -1.99237 0.00151 -0.00856 -0.01791 -0.02268 -2.01505 D57 -0.11623 0.00022 -0.00436 -0.02701 -0.02858 -0.14481 D58 -0.18683 0.00221 0.03487 0.08396 0.11370 -0.07312 D59 -1.94794 -0.00039 0.01006 0.06803 0.08017 -1.86777 D60 1.90642 0.00360 0.03124 0.05468 0.07790 1.98431 D61 0.14530 0.00099 0.00643 0.03875 0.04437 0.18967 D62 -2.66887 -0.00202 0.02758 0.01009 0.03723 -2.63163 D63 -0.01787 0.00085 -0.00276 0.04370 0.04133 0.02346 D64 0.00471 -0.00035 0.00058 -0.00815 -0.00751 -0.00280 D65 2.65571 0.00252 -0.02976 0.02546 -0.00342 2.65229 D66 -1.54217 0.00179 -0.00564 -0.04001 -0.04435 -1.58652 D67 -0.07011 -0.00119 -0.00203 -0.05035 -0.05175 -0.12186 D68 1.94966 0.00054 0.01485 -0.02589 -0.01017 1.93949 D69 -2.86146 -0.00244 0.01846 -0.03623 -0.01757 -2.87903 D70 1.56476 -0.00375 0.01083 -0.03881 -0.02926 1.53549 D71 0.09901 -0.00023 0.00650 -0.02058 -0.01434 0.08467 D72 -1.94315 -0.00164 -0.01215 -0.01400 -0.02685 -1.97001 D73 2.87428 0.00187 -0.01648 0.00422 -0.01193 2.86235 D74 -2.46586 0.00113 -0.01204 0.01164 -0.00008 -2.46594 D75 2.20405 0.00042 0.00910 0.03630 0.04650 2.25056 D76 1.74126 0.00153 -0.01491 0.01185 -0.00396 1.73730 D77 0.12799 0.00082 0.00623 0.03651 0.04262 0.17061 D78 -0.17000 -0.00025 -0.01194 -0.00197 -0.01189 -0.18189 D79 -1.78327 -0.00096 0.00919 0.02269 0.03469 -1.74858 D80 -1.74813 -0.00045 0.01061 0.03058 0.04143 -1.70671 D81 -0.13866 -0.00034 -0.00788 -0.01066 -0.01867 -0.15733 D82 2.46295 -0.00072 0.00807 0.02168 0.02902 2.49197 D83 -2.21076 -0.00061 -0.01042 -0.01955 -0.03108 -2.24185 D84 0.16307 0.00075 0.00740 0.04369 0.04892 0.21199 D85 1.77254 0.00086 -0.01109 0.00246 -0.01118 1.76136 D86 0.19229 0.00026 0.01487 0.00309 0.01710 0.20939 D87 1.75013 -0.00101 -0.00848 -0.03790 -0.04481 1.70532 D88 2.36175 0.00068 0.01356 0.00578 0.01809 2.37984 D89 -2.36359 -0.00058 -0.00979 -0.03521 -0.04383 -2.40741 D90 -1.74360 0.00045 0.01327 -0.00970 0.00174 -1.74186 D91 -0.18576 -0.00081 -0.01008 -0.05069 -0.06017 -0.24593 Item Value Threshold Converged? Maximum Force 0.016736 0.000450 NO RMS Force 0.003588 0.000300 NO Maximum Displacement 0.152300 0.001800 NO RMS Displacement 0.040142 0.001200 NO Predicted change in Energy=-8.166265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152715 -0.784507 0.284899 2 6 0 -3.148709 0.645399 0.285777 3 6 0 -1.978073 1.284257 -0.027939 4 6 0 -0.629072 0.678652 0.267834 5 6 0 -0.628307 -0.847520 0.258501 6 6 0 -1.987734 -1.433733 -0.035487 7 1 0 -4.095058 -1.312434 0.353815 8 1 0 -4.086579 1.180869 0.357892 9 1 0 -1.967115 2.371840 -0.173466 10 1 0 0.005393 1.070028 -0.575357 11 1 0 0.019882 -1.233933 -0.585286 12 1 0 -1.989014 -2.519812 -0.190199 13 1 0 -0.214488 -1.266231 1.181408 14 1 0 -0.210255 1.092451 1.191045 15 6 0 -1.842566 0.558552 -2.110638 16 6 0 -1.816946 -0.818497 -2.145744 17 6 0 0.325023 -0.077746 -2.547480 18 8 0 -0.554773 1.060516 -2.455664 19 1 0 -2.596765 1.297157 -2.275893 20 1 0 -2.539533 -1.580211 -2.346136 21 1 0 0.862383 -0.059931 -3.487729 22 8 0 -0.506285 -1.251587 -2.483445 23 1 0 0.881530 -0.077599 -1.565457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429912 0.000000 3 C 2.399466 1.370017 0.000000 4 C 2.917173 2.519921 1.507993 0.000000 5 C 2.525332 2.929501 2.539368 1.526201 0.000000 6 C 1.371613 2.402886 2.718018 2.529850 1.509343 7 H 1.082343 2.175618 3.371968 3.998109 3.499084 8 H 2.177184 1.082371 2.146008 3.494952 4.010471 9 H 3.402686 2.141884 1.097330 2.202723 3.513300 10 H 3.762045 3.297002 2.068743 1.125474 2.184922 11 H 3.320327 3.785579 3.262475 2.192473 1.132007 12 H 2.142709 3.404410 3.807544 3.505626 2.202139 13 H 3.109495 3.614711 3.328324 2.188394 1.094679 14 H 3.605848 3.107068 2.155896 1.094967 2.192690 15 C 3.042844 2.730633 2.209671 2.672850 3.010695 16 C 2.773708 3.135104 2.988751 3.078614 2.682181 17 C 4.540544 4.540605 3.675240 3.067316 3.061848 18 O 4.202868 3.796884 2.823064 2.751142 3.318538 19 H 3.346649 2.700293 2.331575 3.274891 3.859743 20 H 2.816289 3.500200 3.727526 3.947806 3.312665 21 H 5.556865 5.552089 4.673882 4.107822 4.108125 22 O 3.858171 4.271950 3.824419 3.363100 2.774243 23 H 4.494292 4.493620 3.520787 2.492948 2.489820 6 7 8 9 10 6 C 0.000000 7 H 2.146412 0.000000 8 H 3.375801 2.493320 0.000000 9 H 3.808129 4.287195 2.488550 0.000000 10 H 3.245433 4.832513 4.198508 2.397294 0.000000 11 H 2.091105 4.221469 4.856323 4.137554 2.304028 12 H 1.097045 2.487798 4.288965 4.891730 4.124677 13 H 2.157149 3.968106 4.653983 4.259453 2.931327 14 H 3.323464 4.645010 3.965834 2.566180 1.779658 15 C 2.880369 3.827250 3.393599 2.656343 2.456349 16 C 2.204737 3.417830 3.926434 3.753755 3.058359 17 C 3.673915 5.429464 5.430242 4.109782 2.304087 18 O 3.759243 5.104673 4.517105 2.987090 1.961996 19 H 3.584423 3.996275 3.028183 2.443685 3.116831 20 H 2.380133 3.127475 4.162773 4.546082 4.078734 21 H 4.682785 6.395502 6.389101 4.990381 3.239313 22 O 2.867118 4.575264 5.177697 4.538640 3.048362 23 H 3.523149 5.474929 5.474040 4.006515 1.750703 11 12 13 14 15 11 H 0.000000 12 H 2.417693 0.000000 13 H 1.782464 2.569380 0.000000 14 H 2.936047 4.256790 2.358705 0.000000 15 C 3.001402 3.631234 4.100980 3.721639 0.000000 16 C 2.445721 2.597737 3.719983 4.167413 1.377735 17 C 2.297843 4.107946 3.950717 3.953789 2.300902 18 O 3.015466 4.473044 4.331031 3.663086 1.424578 19 H 4.013902 4.391894 4.919260 4.213904 1.068485 20 H 3.125877 2.415364 4.236506 5.008024 2.261754 21 H 3.242263 5.005515 4.941220 4.936543 3.097684 22 O 1.969815 3.010956 3.676480 4.368526 2.280622 23 H 1.743640 4.011952 3.187376 3.187368 2.850019 16 17 18 19 20 16 C 0.000000 17 C 2.301768 0.000000 18 O 2.284693 1.441565 0.000000 19 H 2.258550 3.240519 2.063504 0.000000 20 H 1.068877 3.240929 3.305255 2.878794 0.000000 21 H 3.091141 1.083117 2.080598 3.908444 3.897117 22 O 1.421071 1.439818 2.312778 3.302920 2.064206 23 H 2.857872 1.128747 2.037336 3.806994 3.817194 21 22 23 21 H 0.000000 22 O 2.074098 0.000000 23 H 1.922449 2.036413 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101135 0.757084 -0.527849 2 6 0 2.126886 -0.671627 -0.580466 3 6 0 1.156882 -1.356750 0.102649 4 6 0 0.522727 -0.812258 1.357806 5 6 0 0.485552 0.712508 1.412564 6 6 0 1.104670 1.359115 0.197365 7 1 0 2.739364 1.324058 -1.193185 8 1 0 2.785294 -1.167250 -1.282167 9 1 0 1.058139 -2.442314 -0.023585 10 1 0 -0.523977 -1.221998 1.301087 11 1 0 -0.585291 1.079229 1.396705 12 1 0 0.964579 2.445738 0.141398 13 1 0 0.931642 1.104006 2.332376 14 1 0 0.981965 -1.252684 2.248916 15 6 0 -0.557233 -0.616902 -1.079333 16 6 0 -0.627203 0.758077 -1.027477 17 6 0 -2.276771 -0.069444 0.348121 18 8 0 -1.628124 -1.169954 -0.319894 19 1 0 -0.194887 -1.320957 -1.796741 20 1 0 -0.341014 1.551897 -1.683557 21 1 0 -3.344615 -0.100875 0.169613 22 8 0 -1.724902 1.138131 -0.208906 23 1 0 -1.866862 -0.103078 1.399268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9489273 1.1244970 1.0329611 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.2860624883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999494 -0.029244 -0.002776 -0.012236 Ang= -3.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.735640269875E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0002 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 0.003851718 0.000207015 -0.005142903 2 6 0.003059827 -0.001479482 -0.003447001 3 6 -0.005560450 0.008159122 0.027178505 4 6 -0.002287072 0.008537700 -0.008690480 5 6 -0.003292828 -0.007749439 -0.008602684 6 6 -0.004448087 -0.010169706 0.024909246 7 1 -0.001479883 -0.000346777 0.000741126 8 1 -0.001631481 0.000181323 0.000529134 9 1 0.000802454 -0.003439502 -0.001770968 10 1 0.010107587 0.000753264 0.012374439 11 1 0.006428466 0.000167663 0.014685502 12 1 0.000613824 0.002901399 -0.000490611 13 1 -0.000807255 -0.000795078 0.004849978 14 1 -0.000892902 0.000201942 0.004908508 15 6 0.002285456 -0.002553057 -0.026499373 16 6 0.000777204 0.007485029 -0.018474803 17 6 0.008945443 0.000754899 0.009892020 18 8 -0.012892718 0.006278749 -0.007225199 19 1 -0.001403062 0.000776117 0.000838838 20 1 -0.000845858 -0.000801600 0.002333135 21 1 0.002505627 0.000547341 -0.003181571 22 8 -0.012102668 -0.009802981 -0.007343115 23 1 0.008266657 0.000186056 -0.012371723 ------------------------------------------------------------------- Cartesian Forces: Max 0.027178505 RMS 0.008190790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018247929 RMS 0.003051495 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.03D-03 DEPred=-8.17D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 2.4000D+00 1.6069D+00 Trust test= 1.11D+00 RLast= 5.36D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01123 0.01483 0.01601 0.01848 0.02061 Eigenvalues --- 0.02138 0.02254 0.02317 0.02499 0.02644 Eigenvalues --- 0.02843 0.03202 0.03319 0.03448 0.04219 Eigenvalues --- 0.04407 0.04499 0.05024 0.05341 0.05547 Eigenvalues --- 0.06081 0.06422 0.06660 0.07338 0.08027 Eigenvalues --- 0.08746 0.10000 0.12458 0.13490 0.14031 Eigenvalues --- 0.14458 0.15008 0.15138 0.15677 0.15840 Eigenvalues --- 0.16721 0.20205 0.20832 0.22190 0.23511 Eigenvalues --- 0.25586 0.27096 0.30167 0.30630 0.30951 Eigenvalues --- 0.32509 0.32874 0.33843 0.34191 0.34970 Eigenvalues --- 0.35003 0.35069 0.35183 0.35776 0.37412 Eigenvalues --- 0.37523 0.40175 0.45151 0.51723 0.52131 Eigenvalues --- 0.560761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13646897D-02 EMin= 1.12347015D-02 Quartic linear search produced a step of 0.56388. Iteration 1 RMS(Cart)= 0.05502669 RMS(Int)= 0.00377675 Iteration 2 RMS(Cart)= 0.00373805 RMS(Int)= 0.00191691 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00191690 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00191690 Iteration 1 RMS(Cart)= 0.00044007 RMS(Int)= 0.00011393 Iteration 2 RMS(Cart)= 0.00006472 RMS(Int)= 0.00012154 Iteration 3 RMS(Cart)= 0.00001567 RMS(Int)= 0.00012521 Iteration 4 RMS(Cart)= 0.00000481 RMS(Int)= 0.00012638 Iteration 5 RMS(Cart)= 0.00000154 RMS(Int)= 0.00012675 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00012687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70214 0.00012 -0.01102 -0.00607 -0.01672 2.68542 R2 2.59197 -0.00325 0.00247 -0.00759 -0.00472 2.58725 R3 2.04533 0.00150 0.00063 0.00543 0.00606 2.05140 R4 2.58896 -0.00103 0.00100 -0.00259 -0.00165 2.58731 R5 2.04539 0.00154 0.00040 0.00537 0.00576 2.05115 R6 2.84969 0.00058 0.01665 0.00263 0.01908 2.86878 R7 2.07365 -0.00317 -0.00428 -0.01305 -0.01733 2.05632 R8 4.17567 0.01767 0.00000 0.00000 0.00000 4.17567 R9 2.88410 0.00573 0.00942 0.02242 0.02752 2.91162 R10 2.12684 0.00532 -0.03757 -0.00617 -0.04690 2.07994 R11 2.06919 0.00387 0.00522 0.01154 0.01676 2.08595 R12 2.85224 -0.00032 0.01729 -0.00257 0.01468 2.86693 R13 2.13918 -0.00114 -0.02705 -0.03961 -0.06978 2.06940 R14 2.06864 0.00409 0.00452 0.01247 0.01699 2.08563 R15 2.07311 -0.00280 -0.00423 -0.01168 -0.01591 2.05720 R16 4.16635 0.01825 0.00000 0.00000 0.00000 4.16635 R17 3.70764 0.01077 0.08793 0.14721 0.23457 3.94221 R18 3.30835 0.00662 0.07008 0.11029 0.18295 3.49130 R19 3.72241 0.00964 0.09442 0.12658 0.21769 3.94010 R20 3.29500 0.00723 0.07326 0.10197 0.17800 3.47300 R21 2.60354 0.00267 0.00795 -0.00221 0.00756 2.61110 R22 2.69206 -0.00234 0.00779 -0.01144 -0.00226 2.68980 R23 2.01914 0.00140 0.00025 0.00274 0.00299 2.02213 R24 2.01988 0.00071 0.00092 0.00071 0.00163 2.02151 R25 2.68543 0.00293 0.00270 0.00642 0.01011 2.69555 R26 2.72416 0.00769 0.01267 0.02523 0.03544 2.75961 R27 2.04679 0.00401 0.00822 0.01296 0.02118 2.06798 R28 2.72086 0.00921 0.01061 0.03268 0.04165 2.76251 R29 2.13302 -0.00037 -0.03329 -0.02730 -0.06214 2.07088 A1 2.06133 0.00107 0.00536 0.00511 0.01024 2.07157 A2 2.08307 -0.00082 -0.00447 -0.00092 -0.00556 2.07751 A3 2.12174 -0.00001 -0.00173 0.00165 -0.00012 2.12161 A4 2.05846 0.00130 0.00337 0.00946 0.01221 2.07067 A5 2.08556 -0.00131 -0.00278 -0.00634 -0.00894 2.07662 A6 2.12346 0.00011 -0.00046 -0.00106 -0.00127 2.12219 A7 2.13199 0.00072 -0.00798 0.01276 0.00389 2.13587 A8 2.09563 0.00093 0.00349 0.01033 0.01362 2.10925 A9 1.99886 -0.00089 0.00688 -0.00505 0.00111 1.99997 A10 1.98323 -0.00245 0.00146 -0.01337 -0.01102 1.97220 A11 1.79025 0.00320 0.00756 0.04862 0.05649 1.84675 A12 1.93453 0.00020 -0.00939 -0.02185 -0.03283 1.90170 A13 1.92077 -0.00022 -0.00124 0.00539 0.00040 1.92117 A14 1.96369 -0.00097 -0.00517 -0.02543 -0.03194 1.93176 A15 1.85942 0.00081 0.00879 0.01599 0.02722 1.88664 A16 1.97047 0.00156 -0.00618 0.01344 0.00739 1.97787 A17 1.92430 0.00017 0.00237 -0.00602 -0.00567 1.91864 A18 1.95792 -0.00109 -0.01018 -0.00636 -0.01747 1.94044 A19 1.81107 -0.00030 0.02567 -0.01707 0.00836 1.81942 A20 1.93493 -0.00137 -0.01080 -0.01594 -0.02617 1.90876 A21 1.85605 0.00110 0.00346 0.03258 0.03742 1.89347 A22 2.13608 -0.00039 -0.00473 -0.00008 -0.00568 2.13040 A23 2.09503 0.00082 0.00304 0.00935 0.01252 2.10755 A24 1.99657 -0.00003 0.00596 -0.00119 0.00465 2.00122 A25 2.15959 -0.00074 -0.01116 -0.01507 -0.02631 2.13328 A26 2.06902 -0.00062 0.03068 0.02100 0.04413 2.11315 A27 1.15678 0.00040 -0.03595 -0.03629 -0.06851 1.08827 A28 2.17534 -0.00162 -0.00175 -0.06154 -0.06220 2.11314 A29 2.06644 0.00166 0.02366 0.04371 0.06017 2.12662 A30 1.15519 0.00000 -0.03849 -0.02873 -0.06237 1.09281 A31 1.90626 0.00158 0.00333 0.00858 0.01086 1.91711 A32 2.34634 -0.00025 -0.00553 0.00527 -0.00010 2.34624 A33 1.93591 -0.00013 -0.00681 0.00790 0.00129 1.93720 A34 2.35249 -0.00068 -0.00147 -0.01312 -0.01390 2.33859 A35 1.90479 0.00085 0.00408 0.00587 0.00793 1.91272 A36 1.94096 0.00003 -0.00173 -0.00954 -0.01089 1.93007 A37 1.92313 -0.00091 0.00394 -0.01835 -0.01403 1.90911 A38 1.86349 -0.00283 0.00716 -0.01022 -0.00207 1.86142 A39 1.81871 0.00323 0.00093 0.02436 0.02250 1.84121 A40 1.91608 0.00108 -0.00342 0.00171 -0.00175 1.91434 A41 2.10673 -0.00198 -0.00792 -0.01896 -0.02470 2.08203 A42 1.81942 0.00127 0.00129 0.02374 0.02367 1.84309 A43 1.59849 0.00308 -0.02728 -0.01499 -0.04357 1.55492 A44 1.46120 -0.00327 0.00425 -0.01614 -0.01303 1.44817 A45 1.86388 0.00140 -0.01064 0.00415 -0.00722 1.85666 A46 1.58543 0.00399 -0.03351 0.01669 -0.01946 1.56597 A47 1.45184 -0.00198 0.00201 -0.00652 -0.00516 1.44668 A48 1.86985 -0.00096 -0.00708 -0.00873 -0.01636 1.85349 A49 1.43993 -0.00085 -0.04479 -0.05448 -0.09760 1.34233 A50 1.81871 -0.00037 0.02891 0.00822 0.03360 1.85231 A51 1.81867 0.00107 0.02653 0.01911 0.04193 1.86060 D1 -0.00513 0.00026 -0.00343 0.01079 0.00771 0.00258 D2 2.95020 0.00091 -0.00271 0.02283 0.01977 2.96997 D3 -2.95252 -0.00111 0.00162 -0.02226 -0.01997 -2.97249 D4 0.00281 -0.00045 0.00234 -0.01022 -0.00792 -0.00511 D5 0.52814 -0.00219 0.01163 -0.03282 -0.02052 0.50762 D6 -2.98502 -0.00087 0.02627 -0.00693 0.01982 -2.96520 D7 -2.81218 -0.00087 0.00618 0.00071 0.00730 -2.80488 D8 -0.04216 0.00044 0.02082 0.02660 0.04764 0.00549 D9 -0.52196 0.00152 -0.00861 0.02581 0.01667 -0.50530 D10 2.99455 -0.00072 -0.01766 -0.03054 -0.04933 2.94522 D11 2.81016 0.00100 -0.00909 0.01405 0.00509 2.81526 D12 0.04349 -0.00124 -0.01814 -0.04229 -0.06090 -0.01741 D13 0.50769 -0.00297 0.01287 -0.05053 -0.03678 0.47091 D14 2.58032 -0.00246 0.01673 -0.02047 -0.00606 2.57427 D15 -1.72387 0.00019 0.02694 0.01379 0.03983 -1.68404 D16 -2.98970 -0.00051 0.02099 0.00575 0.02788 -2.96183 D17 -0.91707 0.00000 0.02485 0.03582 0.05860 -0.85847 D18 1.06192 0.00265 0.03506 0.07008 0.10449 1.16641 D19 -0.00809 0.00104 -0.00740 0.02947 0.02232 0.01423 D20 2.00856 0.00174 0.02224 0.01255 0.03360 2.04215 D21 -2.20959 0.00253 0.02166 0.04538 0.06553 -2.14407 D22 -2.00425 -0.00133 -0.01686 -0.02653 -0.04189 -2.04614 D23 0.01239 -0.00064 0.01279 -0.04346 -0.03061 -0.01822 D24 2.07743 0.00015 0.01221 -0.01063 0.00132 2.07875 D25 2.20832 -0.00159 -0.02378 -0.03395 -0.05583 2.15249 D26 -2.05822 -0.00089 0.00586 -0.05088 -0.04455 -2.10277 D27 0.00682 -0.00010 0.00529 -0.01804 -0.01262 -0.00580 D28 -0.80542 0.00250 -0.00299 0.04427 0.04187 -0.76354 D29 -2.18768 0.00266 0.02878 0.08490 0.11691 -2.07077 D30 1.31060 0.00133 0.00232 0.05858 0.06215 1.37274 D31 -0.07167 0.00150 0.03410 0.09921 0.13719 0.06551 D32 -2.83902 0.00053 0.00077 0.04076 0.04040 -2.79863 D33 2.06189 0.00069 0.03255 0.08139 0.11544 2.17733 D34 -0.49744 0.00147 -0.00285 0.00964 0.00568 -0.49176 D35 2.99653 0.00005 -0.01629 -0.01698 -0.03412 2.96242 D36 -2.58080 0.00064 -0.01831 0.02053 0.00336 -2.57745 D37 0.91317 -0.00078 -0.03175 -0.00609 -0.03644 0.87673 D38 1.71633 0.00012 -0.03125 -0.00122 -0.03254 1.68379 D39 -1.07289 -0.00130 -0.04469 -0.02784 -0.07233 -1.14522 D40 -1.33271 -0.00076 -0.01905 0.00505 -0.01474 -1.34744 D41 0.05268 -0.00044 -0.05452 -0.03149 -0.09019 -0.03751 D42 0.78195 0.00100 -0.01081 0.00797 -0.00405 0.77790 D43 2.16734 0.00132 -0.04628 -0.02857 -0.07950 2.08783 D44 2.82395 -0.00020 -0.01024 -0.00388 -0.01343 2.81053 D45 -2.07385 0.00011 -0.04570 -0.04042 -0.08888 -2.16273 D46 0.07489 0.00118 -0.02476 0.03731 0.01159 0.08648 D47 -1.78775 0.00008 -0.01695 0.03147 0.01327 -1.77448 D48 1.98645 0.00081 -0.00598 0.04642 0.03757 2.02402 D49 0.12381 -0.00029 0.00184 0.04058 0.03924 0.16306 D50 0.08222 -0.00154 -0.05435 -0.09980 -0.15049 -0.06827 D51 1.87683 -0.00060 -0.03789 -0.09318 -0.13382 1.74301 D52 -1.95704 -0.00098 -0.02309 -0.06372 -0.07963 -2.03668 D53 -0.16243 -0.00004 -0.00663 -0.05710 -0.06297 -0.22540 D54 -0.11117 0.00485 -0.00625 0.08044 0.07562 -0.03555 D55 1.75908 0.00344 -0.00957 0.06978 0.06175 1.82083 D56 -2.01505 0.00242 -0.01279 0.02897 0.01717 -1.99788 D57 -0.14481 0.00102 -0.01611 0.01831 0.00330 -0.14151 D58 -0.07312 0.00092 0.06412 0.06732 0.12854 0.05542 D59 -1.86777 0.00158 0.04521 0.07281 0.12207 -1.74570 D60 1.98431 -0.00131 0.04393 -0.02405 0.01287 1.99719 D61 0.18967 -0.00065 0.02502 -0.01856 0.00640 0.19607 D62 -2.63163 -0.00245 0.02100 -0.03724 -0.01665 -2.64828 D63 0.02346 -0.00177 0.02330 -0.08367 -0.06112 -0.03766 D64 -0.00280 0.00069 -0.00424 0.02044 0.01632 0.01352 D65 2.65229 0.00137 -0.00193 -0.02599 -0.02815 2.62414 D66 -1.58652 0.00371 -0.02501 0.08004 0.05597 -1.53055 D67 -0.12186 0.00122 -0.02918 0.05867 0.02953 -0.09232 D68 1.93949 0.00154 -0.00573 0.03773 0.03240 1.97189 D69 -2.87903 -0.00096 -0.00991 0.01635 0.00596 -2.87307 D70 1.53549 0.00070 -0.01650 0.07320 0.05614 1.59164 D71 0.08467 0.00152 -0.00808 0.07467 0.06686 0.15153 D72 -1.97001 0.00093 -0.01514 0.03622 0.02034 -1.94967 D73 2.86235 0.00175 -0.00673 0.03769 0.03105 2.89341 D74 -2.46594 0.00063 -0.00005 -0.04817 -0.04813 -2.51407 D75 2.25056 -0.00146 0.02622 -0.02708 0.00068 2.25124 D76 1.73730 0.00151 -0.00223 -0.03410 -0.03727 1.70003 D77 0.17061 -0.00058 0.02403 -0.01302 0.01155 0.18216 D78 -0.18189 -0.00016 -0.00671 -0.06666 -0.07241 -0.25431 D79 -1.74858 -0.00225 0.01956 -0.04558 -0.02360 -1.77218 D80 -1.70671 -0.00396 0.02336 -0.05203 -0.02652 -1.73322 D81 -0.15733 -0.00025 -0.01053 -0.03536 -0.04641 -0.20374 D82 2.49197 -0.00181 0.01636 -0.02507 -0.00766 2.48430 D83 -2.24185 0.00190 -0.01753 -0.00840 -0.02755 -2.26940 D84 0.21199 -0.00093 0.02758 -0.01904 0.00783 0.21982 D85 1.76136 0.00278 -0.00631 -0.00237 -0.01206 1.74930 D86 0.20939 0.00028 0.00964 0.07843 0.08848 0.29787 D87 1.70532 -0.00045 -0.02527 0.02722 0.00287 1.70819 D88 2.37984 0.00050 0.01020 0.06164 0.07167 2.45151 D89 -2.40741 -0.00023 -0.02471 0.01042 -0.01394 -2.42135 D90 -1.74186 0.00170 0.00098 0.07163 0.07250 -1.66936 D91 -0.24593 0.00097 -0.03393 0.02042 -0.01311 -0.25904 Item Value Threshold Converged? Maximum Force 0.009537 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.214201 0.001800 NO RMS Displacement 0.056413 0.001200 NO Predicted change in Energy=-8.396771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135296 -0.823723 0.265104 2 6 0 -3.150672 0.597251 0.260972 3 6 0 -1.991144 1.265255 -0.028556 4 6 0 -0.621434 0.685964 0.276269 5 6 0 -0.609502 -0.854664 0.292907 6 6 0 -1.961413 -1.469199 -0.017445 7 1 0 -4.076189 -1.360555 0.335491 8 1 0 -4.103649 1.113069 0.323485 9 1 0 -1.997255 2.336289 -0.220749 10 1 0 0.045454 1.060414 -0.515243 11 1 0 0.046027 -1.231455 -0.499249 12 1 0 -1.943838 -2.544748 -0.184741 13 1 0 -0.245853 -1.240167 1.261014 14 1 0 -0.268255 1.089000 1.241299 15 6 0 -1.815813 0.645290 -2.142211 16 6 0 -1.842586 -0.735313 -2.093056 17 6 0 0.322015 -0.102078 -2.591608 18 8 0 -0.518581 1.090101 -2.523452 19 1 0 -2.549533 1.402748 -2.323746 20 1 0 -2.608401 -1.469031 -2.232785 21 1 0 0.843064 -0.124579 -3.553664 22 8 0 -0.573915 -1.252720 -2.489849 23 1 0 0.906991 -0.101172 -1.664936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421063 0.000000 3 C 2.399823 1.369146 0.000000 4 C 2.932368 2.530840 1.518092 0.000000 5 C 2.526137 2.926879 2.550751 1.540764 0.000000 6 C 1.369115 2.400431 2.734638 2.554709 1.517113 7 H 1.085552 2.166827 3.372658 4.015854 3.503663 8 H 2.166167 1.085422 2.147038 3.508628 4.010233 9 H 3.393651 2.141654 1.088159 2.205331 3.517369 10 H 3.778371 3.321483 2.103938 1.100656 2.179357 11 H 3.297165 3.760450 3.256559 2.173345 1.095080 12 H 2.140995 3.395183 3.813497 3.521191 2.205671 13 H 3.084501 3.579688 3.314539 2.195623 1.103668 14 H 3.582093 3.084022 2.147544 1.103837 2.189458 15 C 3.113551 2.749445 2.209669 2.697637 3.104005 16 C 2.690695 3.004707 2.878629 3.020753 2.688413 17 C 4.542530 4.548168 3.713427 3.120228 3.123225 18 O 4.276210 3.863137 2.902349 2.830609 3.423779 19 H 3.464454 2.773258 2.366137 3.315332 3.963143 20 H 2.633153 3.283657 3.565944 3.858419 3.279050 21 H 5.558700 5.569777 4.731888 4.179728 4.176013 22 O 3.786091 4.198701 3.795617 3.378190 2.811307 23 H 4.537314 4.545498 3.597784 2.593057 2.588562 6 7 8 9 10 6 C 0.000000 7 H 2.146776 0.000000 8 H 3.372465 2.473806 0.000000 9 H 3.811084 4.277620 2.495867 0.000000 10 H 3.267148 4.855180 4.233355 2.426365 0.000000 11 H 2.078093 4.207864 4.836682 4.120845 2.291925 12 H 1.088624 2.493968 4.278166 4.881463 4.130824 13 H 2.151757 3.942406 4.615114 4.249008 2.921064 14 H 3.315962 4.617486 3.943756 2.585103 1.784564 15 C 3.001149 3.907905 3.395978 2.566012 2.506725 16 C 2.204738 3.358236 3.790593 3.600583 3.046116 17 C 3.702617 5.431010 5.436989 4.116506 2.395655 18 O 3.861587 5.180333 4.578022 3.006976 2.086126 19 H 3.730012 4.127719 3.083346 2.366243 3.181483 20 H 2.307884 2.960103 3.929061 4.347672 4.048578 21 H 4.709346 6.391574 6.405781 5.023107 3.357438 22 O 2.843378 4.501122 5.096159 4.478359 3.103752 23 H 3.579590 5.515418 5.525822 4.057282 1.847518 11 12 13 14 15 11 H 0.000000 12 H 2.404832 0.000000 13 H 1.784319 2.583659 0.000000 14 H 2.917669 4.247976 2.329358 0.000000 15 C 3.112546 3.744920 4.195434 3.746993 0.000000 16 C 2.520563 2.631725 3.748896 4.113947 1.381736 17 C 2.393664 4.110199 4.057143 4.056878 2.308858 18 O 3.131422 4.551160 4.452720 3.773064 1.423381 19 H 4.123681 4.530446 5.014224 4.244080 1.070067 20 H 3.179241 2.406928 4.223819 4.908062 2.259812 21 H 3.345129 4.997368 5.060770 5.069464 3.107173 22 O 2.085010 2.976500 3.765203 4.415716 2.294691 23 H 1.837832 4.035997 3.344778 3.353195 2.863330 16 17 18 19 20 16 C 0.000000 17 C 2.309770 0.000000 18 O 2.295728 1.460321 0.000000 19 H 2.263691 3.253005 2.064557 0.000000 20 H 1.069738 3.253406 3.316774 2.873822 0.000000 21 H 3.117545 1.094327 2.095439 3.918564 3.932541 22 O 1.426423 1.461856 2.343716 3.313936 2.062039 23 H 2.854049 1.095864 2.046568 3.826665 3.814639 21 22 23 21 H 0.000000 22 O 2.100531 0.000000 23 H 1.889954 2.049299 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099258 0.665290 -0.619997 2 6 0 2.076659 -0.754571 -0.566091 3 6 0 1.118598 -1.367187 0.196393 4 6 0 0.522827 -0.715357 1.431212 5 6 0 0.559810 0.823993 1.376569 6 6 0 1.164479 1.365175 0.094723 7 1 0 2.747293 1.154900 -1.340244 8 1 0 2.704602 -1.316888 -1.249924 9 1 0 0.949635 -2.439732 0.124363 10 1 0 -0.518994 -1.066647 1.482676 11 1 0 -0.460235 1.222333 1.382500 12 1 0 1.044027 2.437814 -0.046842 13 1 0 1.103319 1.240761 2.242009 14 1 0 1.054377 -1.086620 2.324562 15 6 0 -0.637744 -0.768587 -1.003431 16 6 0 -0.554531 0.609456 -1.060597 17 6 0 -2.297621 0.079361 0.359147 18 8 0 -1.748477 -1.152644 -0.200446 19 1 0 -0.342021 -1.564544 -1.654618 20 1 0 -0.175831 1.301595 -1.783002 21 1 0 -3.375176 0.114752 0.171602 22 8 0 -1.640277 1.184643 -0.336030 23 1 0 -1.931377 0.120839 1.391165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9220007 1.1135839 1.0243934 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0019834476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998754 0.045815 -0.006226 0.018784 Ang= 5.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.790615720291E-03 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0000 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 0.001140993 -0.006840830 0.000720485 2 6 0.001503391 0.007298892 -0.001255180 3 6 0.002189295 0.003650985 0.019182961 4 6 -0.013502436 -0.000354154 0.003452689 5 6 -0.013585192 -0.000071579 0.001485142 6 6 -0.000115522 -0.001001898 0.023612517 7 1 -0.000653498 -0.000343328 -0.000282810 8 1 -0.000478478 0.000461259 0.000041644 9 1 0.000685723 0.001251394 0.001213429 10 1 0.010793841 0.003930765 0.003475802 11 1 0.014903474 -0.004499353 0.001742276 12 1 0.000912740 -0.000438758 -0.000746427 13 1 -0.000535198 0.000374622 0.000595860 14 1 -0.000120076 0.000176095 0.000732952 15 6 0.003932945 -0.010602947 -0.019156429 16 6 0.006050428 0.005850216 -0.029980385 17 6 -0.006587057 -0.000499389 -0.002413159 18 8 -0.007383267 -0.006741588 -0.002480072 19 1 -0.000379974 0.000278670 0.001960335 20 1 -0.001172640 -0.000259632 -0.000006047 21 1 -0.001837142 -0.000399108 0.000927652 22 8 -0.006009363 0.009031219 -0.002117721 23 1 0.010247015 -0.000251551 -0.000705516 ------------------------------------------------------------------- Cartesian Forces: Max 0.029980385 RMS 0.007309123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019743740 RMS 0.003134091 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.57D-03 DEPred=-8.40D-03 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-01 DXNew= 2.7024D+00 2.1313D+00 Trust test= 7.82D-01 RLast= 7.10D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01035 0.01460 0.01526 0.01920 0.02064 Eigenvalues --- 0.02146 0.02234 0.02419 0.02639 0.02752 Eigenvalues --- 0.02880 0.03266 0.03391 0.03523 0.04229 Eigenvalues --- 0.04507 0.04577 0.04907 0.05540 0.05660 Eigenvalues --- 0.05913 0.06421 0.06663 0.07275 0.08042 Eigenvalues --- 0.08880 0.10066 0.11986 0.13517 0.14389 Eigenvalues --- 0.14767 0.15206 0.15599 0.15771 0.15891 Eigenvalues --- 0.16762 0.20396 0.20848 0.22210 0.23101 Eigenvalues --- 0.26986 0.28004 0.30247 0.31004 0.32070 Eigenvalues --- 0.32513 0.33167 0.33754 0.34259 0.34962 Eigenvalues --- 0.34987 0.35069 0.35109 0.36295 0.37424 Eigenvalues --- 0.37505 0.40585 0.45775 0.51931 0.52237 Eigenvalues --- 0.560851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.60669157D-03 EMin= 1.03505837D-02 Quartic linear search produced a step of 0.01337. Iteration 1 RMS(Cart)= 0.04732916 RMS(Int)= 0.00125298 Iteration 2 RMS(Cart)= 0.00140372 RMS(Int)= 0.00058223 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00058223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058223 Iteration 1 RMS(Cart)= 0.00017588 RMS(Int)= 0.00005950 Iteration 2 RMS(Cart)= 0.00003962 RMS(Int)= 0.00006486 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00006826 Iteration 4 RMS(Cart)= 0.00000378 RMS(Int)= 0.00006946 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00006986 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00006998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68542 0.00635 -0.00022 0.01274 0.01263 2.69805 R2 2.58725 -0.00069 -0.00006 -0.00308 -0.00330 2.58395 R3 2.05140 0.00072 0.00008 0.00464 0.00472 2.05611 R4 2.58731 -0.00184 -0.00002 -0.00352 -0.00327 2.58404 R5 2.05115 0.00064 0.00008 0.00442 0.00449 2.05564 R6 2.86878 -0.00536 0.00026 -0.01409 -0.01369 2.85508 R7 2.05632 0.00101 -0.00023 -0.00445 -0.00468 2.05164 R8 4.17567 0.01974 0.00000 0.00000 0.00000 4.17567 R9 2.91162 -0.00011 0.00037 0.00944 0.00908 2.92070 R10 2.07994 0.00718 -0.00063 -0.00002 -0.00145 2.07849 R11 2.08595 0.00067 0.00022 0.00779 0.00802 2.09397 R12 2.86693 -0.00413 0.00020 -0.01240 -0.01236 2.85457 R13 2.06940 0.01440 -0.00093 0.01414 0.01251 2.08191 R14 2.08563 0.00022 0.00023 0.00706 0.00729 2.09292 R15 2.05720 0.00056 -0.00021 -0.00483 -0.00504 2.05216 R16 4.16635 0.01949 0.00000 0.00000 0.00000 4.16635 R17 3.94221 0.00694 0.00314 0.12914 0.13038 4.07259 R18 3.49130 0.00218 0.00245 0.09743 0.09984 3.59114 R19 3.94010 0.00804 0.00291 0.14048 0.14342 4.08352 R20 3.47300 0.00180 0.00238 0.10404 0.10663 3.57963 R21 2.61110 -0.00431 0.00010 -0.00787 -0.00760 2.60351 R22 2.68980 -0.00195 -0.00003 -0.00554 -0.00545 2.68435 R23 2.02213 0.00013 0.00004 0.00187 0.00191 2.02405 R24 2.02151 0.00102 0.00002 0.00281 0.00283 2.02434 R25 2.69555 -0.00763 0.00014 -0.01232 -0.01184 2.68371 R26 2.75961 -0.00224 0.00047 0.00631 0.00744 2.76705 R27 2.06798 -0.00168 0.00028 0.00220 0.00249 2.07046 R28 2.76251 -0.00437 0.00056 0.00341 0.00379 2.76630 R29 2.07088 0.00639 -0.00083 -0.00078 -0.00118 2.06970 A1 2.07157 -0.00123 0.00014 0.00266 0.00241 2.07397 A2 2.07751 0.00059 -0.00007 -0.00023 -0.00017 2.07733 A3 2.12161 0.00059 0.00000 -0.00107 -0.00091 2.12070 A4 2.07067 -0.00103 0.00016 0.00289 0.00305 2.07373 A5 2.07662 0.00084 -0.00012 0.00099 0.00072 2.07734 A6 2.12219 0.00029 -0.00002 -0.00035 -0.00046 2.12173 A7 2.13587 -0.00031 0.00005 0.00068 0.00052 2.13640 A8 2.10925 0.00058 0.00018 0.00914 0.00938 2.11863 A9 1.99997 -0.00046 0.00001 -0.00586 -0.00588 1.99409 A10 1.97220 0.00277 -0.00015 0.00777 0.00715 1.97936 A11 1.84675 -0.00116 0.00076 -0.00925 -0.00855 1.83819 A12 1.90170 -0.00137 -0.00044 -0.00585 -0.00570 1.89600 A13 1.92117 -0.00082 0.00001 -0.00916 -0.00941 1.91176 A14 1.93176 -0.00005 -0.00043 -0.00719 -0.00749 1.92426 A15 1.88664 0.00051 0.00036 0.02470 0.02517 1.91181 A16 1.97787 -0.00130 0.00010 0.00111 0.00167 1.97954 A17 1.91864 -0.00134 -0.00008 -0.00313 -0.00482 1.91381 A18 1.94044 -0.00004 -0.00023 -0.01877 -0.01898 1.92146 A19 1.81942 0.00307 0.00011 0.02593 0.02622 1.84564 A20 1.90876 -0.00021 -0.00035 -0.01500 -0.01590 1.89286 A21 1.89347 0.00003 0.00050 0.01333 0.01476 1.90824 A22 2.13040 0.00134 -0.00008 0.00593 0.00552 2.13592 A23 2.10755 0.00037 0.00017 0.01008 0.01025 2.11780 A24 2.00122 -0.00149 0.00006 -0.00555 -0.00577 1.99545 A25 2.13328 -0.00259 -0.00035 -0.06094 -0.06060 2.07268 A26 2.11315 0.00229 0.00059 0.03376 0.03240 2.14555 A27 1.08827 -0.00049 -0.00092 -0.02434 -0.02378 1.06449 A28 2.11314 -0.00119 -0.00083 -0.03504 -0.03622 2.07692 A29 2.12662 -0.00038 0.00080 0.02121 0.01951 2.14613 A30 1.09281 -0.00024 -0.00083 -0.03010 -0.03018 1.06264 A31 1.91711 -0.00107 0.00015 -0.00246 -0.00302 1.91409 A32 2.34624 -0.00026 0.00000 -0.00398 -0.00366 2.34258 A33 1.93720 0.00096 0.00002 0.00281 0.00312 1.94032 A34 2.33859 -0.00027 -0.00019 0.00399 0.00361 2.34219 A35 1.91272 0.00075 0.00011 0.00402 0.00381 1.91653 A36 1.93007 0.00040 -0.00015 0.01179 0.01130 1.94137 A37 1.90911 0.00090 -0.00019 -0.00860 -0.00891 1.90020 A38 1.86142 -0.00191 -0.00003 -0.01245 -0.01286 1.84856 A39 1.84121 0.00059 0.00030 0.02656 0.02705 1.86826 A40 1.91434 -0.00149 -0.00002 -0.01624 -0.01615 1.89818 A41 2.08203 -0.00099 -0.00033 -0.01124 -0.01119 2.07084 A42 1.84309 0.00281 0.00032 0.02304 0.02259 1.86568 A43 1.55492 0.00366 -0.00058 0.02396 0.02213 1.57705 A44 1.44817 0.00061 -0.00017 -0.00499 -0.00553 1.44264 A45 1.85666 0.00021 -0.00010 0.00510 0.00506 1.86173 A46 1.56597 0.00237 -0.00026 0.00683 0.00626 1.57222 A47 1.44668 -0.00060 -0.00007 -0.00925 -0.00994 1.43674 A48 1.85349 0.00226 -0.00022 0.00840 0.00815 1.86164 A49 1.34233 0.00020 -0.00130 -0.04969 -0.05061 1.29172 A50 1.85231 -0.00026 0.00045 0.00463 0.00367 1.85598 A51 1.86060 -0.00209 0.00056 -0.00104 -0.00168 1.85892 D1 0.00258 -0.00033 0.00010 -0.00595 -0.00611 -0.00352 D2 2.96997 0.00033 0.00026 0.01630 0.01624 2.98621 D3 -2.97249 -0.00009 -0.00027 -0.01483 -0.01499 -2.98749 D4 -0.00511 0.00057 -0.00011 0.00742 0.00735 0.00224 D5 0.50762 -0.00011 -0.00027 -0.02368 -0.02373 0.48388 D6 -2.96520 0.00043 0.00026 0.01350 0.01441 -2.95079 D7 -2.80488 -0.00037 0.00010 -0.01447 -0.01453 -2.81941 D8 0.00549 0.00017 0.00064 0.02271 0.02362 0.02910 D9 -0.50530 0.00079 0.00022 0.02612 0.02604 -0.47926 D10 2.94522 0.00159 -0.00066 0.01143 0.01060 2.95582 D11 2.81526 0.00006 0.00007 0.00311 0.00296 2.81822 D12 -0.01741 0.00086 -0.00081 -0.01158 -0.01247 -0.02988 D13 0.47091 0.00089 -0.00049 -0.01266 -0.01268 0.45823 D14 2.57427 0.00071 -0.00008 -0.02554 -0.02579 2.54848 D15 -1.68404 0.00004 0.00053 -0.00448 -0.00376 -1.68781 D16 -2.96183 0.00031 0.00037 0.00358 0.00417 -2.95766 D17 -0.85847 0.00013 0.00078 -0.00930 -0.00893 -0.86740 D18 1.16641 -0.00054 0.00140 0.01176 0.01309 1.17950 D19 0.01423 -0.00136 0.00030 -0.01541 -0.01546 -0.00123 D20 2.04215 0.00080 0.00045 0.01566 0.01529 2.05744 D21 -2.14407 -0.00007 0.00088 0.01818 0.01846 -2.12561 D22 -2.04614 -0.00111 -0.00056 -0.00253 -0.00288 -2.04903 D23 -0.01822 0.00105 -0.00041 0.02854 0.02787 0.00965 D24 2.07875 0.00018 0.00002 0.03106 0.03104 2.10979 D25 2.15249 -0.00119 -0.00075 -0.02280 -0.02334 2.12915 D26 -2.10277 0.00097 -0.00060 0.00827 0.00740 -2.09537 D27 -0.00580 0.00010 -0.00017 0.01079 0.01058 0.00478 D28 -0.76354 -0.00284 0.00056 0.00905 0.00946 -0.75408 D29 -2.07077 -0.00217 0.00156 0.05099 0.05440 -2.01638 D30 1.37274 -0.00068 0.00083 0.00756 0.00764 1.38039 D31 0.06551 -0.00001 0.00183 0.04950 0.05258 0.11809 D32 -2.79863 -0.00091 0.00054 0.00865 0.00839 -2.79023 D33 2.17733 -0.00025 0.00154 0.05059 0.05333 2.23066 D34 -0.49176 0.00080 0.00008 0.03395 0.03388 -0.45788 D35 2.96242 0.00000 -0.00046 -0.00375 -0.00448 2.95794 D36 -2.57745 0.00116 0.00004 0.02059 0.02175 -2.55569 D37 0.87673 0.00036 -0.00049 -0.01712 -0.01661 0.86012 D38 1.68379 -0.00035 -0.00044 -0.00131 -0.00140 1.68239 D39 -1.14522 -0.00115 -0.00097 -0.03901 -0.03976 -1.18498 D40 -1.34744 -0.00045 -0.00020 -0.04917 -0.04894 -1.39638 D41 -0.03751 -0.00150 -0.00121 -0.09438 -0.09654 -0.13405 D42 0.77790 -0.00090 -0.00005 -0.03436 -0.03398 0.74392 D43 2.08783 -0.00195 -0.00106 -0.07956 -0.08159 2.00624 D44 2.81053 0.00041 -0.00018 -0.03260 -0.03189 2.77864 D45 -2.16273 -0.00064 -0.00119 -0.07780 -0.07949 -2.24222 D46 0.08648 -0.00403 0.00015 -0.05210 -0.05199 0.03449 D47 -1.77448 -0.00373 0.00018 -0.05431 -0.05439 -1.82887 D48 2.02402 -0.00063 0.00050 -0.00286 -0.00201 2.02201 D49 0.16306 -0.00033 0.00052 -0.00507 -0.00441 0.15865 D50 -0.06827 -0.00060 -0.00201 -0.07475 -0.07699 -0.14525 D51 1.74301 -0.00271 -0.00179 -0.08860 -0.09153 1.65148 D52 -2.03668 0.00346 -0.00106 0.02014 0.01987 -2.01680 D53 -0.22540 0.00135 -0.00084 0.00629 0.00533 -0.22007 D54 -0.03555 -0.00272 0.00101 -0.01316 -0.01214 -0.04769 D55 1.82083 -0.00072 0.00083 -0.00520 -0.00436 1.81647 D56 -1.99788 -0.00252 0.00023 -0.03652 -0.03581 -2.03369 D57 -0.14151 -0.00052 0.00004 -0.02856 -0.02803 -0.16954 D58 0.05542 0.00122 0.00172 0.09577 0.09708 0.15250 D59 -1.74570 0.00110 0.00163 0.10321 0.10527 -1.64043 D60 1.99719 -0.00021 0.00017 0.03242 0.03100 2.02819 D61 0.19607 -0.00034 0.00009 0.03985 0.03920 0.23527 D62 -2.64828 -0.00004 -0.00022 -0.00033 -0.00064 -2.64893 D63 -0.03766 0.00231 -0.00082 0.05127 0.05069 0.01303 D64 0.01352 -0.00086 0.00022 -0.00941 -0.00937 0.00415 D65 2.62414 0.00149 -0.00038 0.04219 0.04196 2.66610 D66 -1.53055 -0.00313 0.00075 -0.04096 -0.03983 -1.57038 D67 -0.09232 -0.00141 0.00039 -0.03929 -0.03919 -0.13152 D68 1.97189 -0.00230 0.00043 -0.03249 -0.03167 1.94022 D69 -2.87307 -0.00058 0.00008 -0.03083 -0.03103 -2.90410 D70 1.59164 -0.00205 0.00075 -0.04925 -0.04944 1.54220 D71 0.15153 -0.00202 0.00089 -0.04126 -0.04059 0.11094 D72 -1.94967 -0.00054 0.00027 -0.01237 -0.01257 -1.96224 D73 2.89341 -0.00051 0.00042 -0.00438 -0.00371 2.88969 D74 -2.51407 0.00142 -0.00064 0.00345 0.00211 -2.51196 D75 2.25124 -0.00258 0.00001 -0.01954 -0.01880 2.23244 D76 1.70003 0.00379 -0.00050 0.03430 0.03267 1.73270 D77 0.18216 -0.00022 0.00015 0.01131 0.01176 0.19392 D78 -0.25431 0.00118 -0.00097 0.00207 0.00087 -0.25344 D79 -1.77218 -0.00283 -0.00032 -0.02092 -0.02004 -1.79222 D80 -1.73322 -0.00068 -0.00035 0.01486 0.01501 -1.71821 D81 -0.20374 0.00133 -0.00062 0.01815 0.01745 -0.18629 D82 2.48430 0.00013 -0.00010 0.04081 0.04079 2.52509 D83 -2.26940 0.00214 -0.00037 0.04410 0.04323 -2.22617 D84 0.21982 0.00040 0.00010 0.04953 0.04989 0.26971 D85 1.74930 0.00240 -0.00016 0.05282 0.05233 1.80163 D86 0.29787 -0.00104 0.00118 -0.00073 0.00042 0.29829 D87 1.70819 -0.00141 0.00004 -0.05305 -0.05325 1.65494 D88 2.45151 -0.00003 0.00096 0.00252 0.00357 2.45508 D89 -2.42135 -0.00039 -0.00019 -0.04981 -0.05011 -2.47146 D90 -1.66936 -0.00032 0.00097 -0.00754 -0.00687 -1.67624 D91 -0.25904 -0.00069 -0.00018 -0.05986 -0.06055 -0.31959 Item Value Threshold Converged? Maximum Force 0.012779 0.000450 NO RMS Force 0.002197 0.000300 NO Maximum Displacement 0.169583 0.001800 NO RMS Displacement 0.047684 0.001200 NO Predicted change in Energy=-3.907230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.125119 -0.795277 0.217182 2 6 0 -3.125683 0.632471 0.216626 3 6 0 -1.950553 1.291934 -0.015753 4 6 0 -0.605155 0.691171 0.318375 5 6 0 -0.605086 -0.854396 0.315686 6 6 0 -1.950490 -1.454268 -0.018784 7 1 0 -4.075538 -1.323508 0.256262 8 1 0 -4.076207 1.159868 0.257420 9 1 0 -1.928792 2.362489 -0.195038 10 1 0 0.079231 1.060351 -0.459495 11 1 0 0.087440 -1.223555 -0.457534 12 1 0 -1.930157 -2.524498 -0.201795 13 1 0 -0.287126 -1.236565 1.305364 14 1 0 -0.282674 1.073028 1.307330 15 6 0 -1.859869 0.580215 -2.105699 16 6 0 -1.848200 -0.797369 -2.120899 17 6 0 0.298395 -0.085990 -2.608874 18 8 0 -0.590016 1.073585 -2.508026 19 1 0 -2.621548 1.322235 -2.234007 20 1 0 -2.597047 -1.548950 -2.268891 21 1 0 0.780179 -0.078828 -3.592879 22 8 0 -0.566442 -1.263469 -2.516746 23 1 0 0.930679 -0.084693 -1.714579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427748 0.000000 3 C 2.406308 1.367415 0.000000 4 C 2.927454 2.523264 1.510846 0.000000 5 C 2.522651 2.928139 2.554774 1.545569 0.000000 6 C 1.367370 2.406444 2.746204 2.554704 1.510573 7 H 1.088049 2.174775 3.380842 4.013271 3.502518 8 H 2.174576 1.087799 2.147200 3.503084 4.013644 9 H 3.401854 2.143590 1.085681 2.192923 3.515876 10 H 3.764188 3.303285 2.090588 1.099891 2.176109 11 H 3.310468 3.771404 3.267457 2.178968 1.101699 12 H 2.143288 3.401590 3.821019 3.516637 2.193819 13 H 3.071332 3.568761 3.302371 2.188939 1.107526 14 H 3.571901 3.076755 2.140160 1.108079 2.191408 15 C 2.981378 2.645413 2.209671 2.731804 3.081509 16 C 2.664047 3.023314 2.967710 3.116243 2.735970 17 C 4.495567 4.497104 3.698745 3.160565 3.155911 18 O 4.164871 3.748055 2.847835 2.852194 3.419165 19 H 3.278074 2.595290 2.317715 3.313418 3.912132 20 H 2.650933 3.349008 3.683099 3.959764 3.336219 21 H 5.502837 5.502184 4.704436 4.220184 4.218690 22 O 3.773644 4.197097 3.834164 3.443839 2.862080 23 H 4.548200 4.549500 3.616989 2.663391 2.659509 6 7 8 9 10 6 C 0.000000 7 H 2.146759 0.000000 8 H 3.380631 2.483376 0.000000 9 H 3.820886 4.289378 2.502480 0.000000 10 H 3.261488 4.843263 4.218001 2.407832 0.000000 11 H 2.097354 4.224912 4.850549 4.122355 2.283922 12 H 1.085956 2.500971 4.288469 4.886992 4.117669 13 H 2.137181 3.931951 4.604152 4.230776 2.919721 14 H 3.305664 4.608030 3.937098 2.574786 1.803554 15 C 2.915913 3.756623 3.291274 2.613786 2.588557 16 C 2.204737 3.299810 3.801472 3.701370 3.150616 17 C 3.692998 5.373243 5.376331 4.096586 2.445805 18 O 3.799639 5.053336 4.450692 2.967071 2.155121 19 H 3.614761 3.913500 2.889568 2.391534 3.242173 20 H 2.343071 2.934818 3.988466 4.477365 4.152690 21 H 4.703461 6.320055 6.320099 4.984363 3.406927 22 O 2.862133 4.472910 5.087927 4.515960 3.170066 23 H 3.612837 5.520967 5.523279 4.058852 1.900349 11 12 13 14 15 11 H 0.000000 12 H 2.414240 0.000000 13 H 1.802298 2.574850 0.000000 14 H 2.919936 4.234838 2.309598 0.000000 15 C 3.124428 3.642669 4.172477 3.791988 0.000000 16 C 2.587493 2.583148 3.790663 4.207375 1.377717 17 C 2.442707 4.087394 4.121639 4.125241 2.314112 18 O 3.152827 4.478937 4.468834 3.827714 1.420495 19 H 4.120137 4.405141 4.952185 4.251294 1.071080 20 H 3.254746 2.381034 4.267156 5.002045 2.259073 21 H 3.408911 4.982637 5.145121 5.144752 3.100950 22 O 2.160905 2.967980 3.832396 4.490356 2.289341 23 H 1.894260 4.052844 3.453970 3.456078 2.895208 16 17 18 19 20 16 C 0.000000 17 C 2.313449 0.000000 18 O 2.287655 1.464260 0.000000 19 H 2.259111 3.263387 2.064955 0.000000 20 H 1.071237 3.261813 3.311050 2.871502 0.000000 21 H 3.096999 1.095643 2.093417 3.921895 3.914059 22 O 1.420157 1.463860 2.337189 3.315007 2.065499 23 H 2.897442 1.095239 2.069705 3.855849 3.859554 21 22 23 21 H 0.000000 22 O 2.091609 0.000000 23 H 1.884329 2.067451 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020989 0.742312 -0.626833 2 6 0 2.035970 -0.684952 -0.660862 3 6 0 1.148784 -1.372206 0.120423 4 6 0 0.597387 -0.807076 1.408540 5 6 0 0.578871 0.737999 1.442961 6 6 0 1.117315 1.373114 0.182589 7 1 0 2.619856 1.293857 -1.348640 8 1 0 2.647420 -1.188697 -1.406300 9 1 0 1.003984 -2.441945 0.004690 10 1 0 -0.431900 -1.188833 1.476289 11 1 0 -0.459418 1.094111 1.537197 12 1 0 0.947786 2.443517 0.113317 13 1 0 1.172341 1.106548 2.302367 14 1 0 1.195625 -1.202413 2.253324 15 6 0 -0.580229 -0.651230 -1.051478 16 6 0 -0.613943 0.725697 -1.019269 17 6 0 -2.290401 -0.036249 0.381080 18 8 0 -1.661843 -1.173852 -0.293333 19 1 0 -0.215282 -1.373288 -1.753376 20 1 0 -0.288217 1.496544 -1.688033 21 1 0 -3.365705 -0.049893 0.171391 22 8 0 -1.707707 1.161899 -0.225383 23 1 0 -1.958547 -0.058345 1.424599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8913283 1.1217048 1.0391591 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0122752425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999163 -0.037456 -0.007975 -0.014371 Ang= -4.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.288172602541E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 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 -0.001432391 -0.003530291 0.003235143 2 6 -0.000894981 0.003288442 0.004223882 3 6 -0.002260999 0.000838159 0.020461400 4 6 -0.009801516 -0.003451022 0.001678308 5 6 -0.009185750 0.003314205 0.002128410 6 6 -0.001880881 -0.001855891 0.019061053 7 1 0.000576332 0.000792458 -0.000434561 8 1 0.000454315 -0.000693402 -0.000604633 9 1 -0.000144300 0.002399240 0.000002770 10 1 0.011418792 0.003761451 0.003123989 11 1 0.010207659 -0.003331432 0.003604120 12 1 -0.000058923 -0.002499359 0.000632667 13 1 0.000834018 -0.000164241 -0.001326331 14 1 0.000578247 -0.000082672 -0.001750121 15 6 0.005410803 -0.005038762 -0.026546995 16 6 0.004527806 0.006370954 -0.022536030 17 6 -0.010974504 -0.000075892 -0.003981574 18 8 -0.001037699 -0.006755528 -0.000695267 19 1 0.000014056 0.000127018 -0.000570218 20 1 0.000236443 -0.000220123 0.000499423 21 1 -0.001028859 0.000187652 0.001204527 22 8 -0.001839379 0.006461033 -0.000793575 23 1 0.006281710 0.000158004 -0.000616389 ------------------------------------------------------------------- Cartesian Forces: Max 0.026546995 RMS 0.006553836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022837944 RMS 0.003014372 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.67D-03 DEPred=-3.91D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 3.5844D+00 1.3504D+00 Trust test= 9.40D-01 RLast= 4.50D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00834 0.01451 0.01545 0.01928 0.02063 Eigenvalues --- 0.02144 0.02262 0.02412 0.02631 0.02770 Eigenvalues --- 0.03083 0.03395 0.03456 0.03676 0.04140 Eigenvalues --- 0.04507 0.04703 0.05043 0.05686 0.05823 Eigenvalues --- 0.05901 0.06482 0.06652 0.07315 0.08727 Eigenvalues --- 0.09208 0.10007 0.11963 0.13727 0.14498 Eigenvalues --- 0.15105 0.15377 0.15757 0.15891 0.16044 Eigenvalues --- 0.16777 0.20540 0.21101 0.22464 0.22923 Eigenvalues --- 0.25898 0.28651 0.29356 0.30279 0.31260 Eigenvalues --- 0.32395 0.32536 0.33810 0.34355 0.34974 Eigenvalues --- 0.35020 0.35069 0.35232 0.36597 0.37409 Eigenvalues --- 0.37503 0.41042 0.44982 0.52102 0.52391 Eigenvalues --- 0.559531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.66969595D-03 EMin= 8.33513743D-03 Quartic linear search produced a step of 0.13452. Iteration 1 RMS(Cart)= 0.02164021 RMS(Int)= 0.00071905 Iteration 2 RMS(Cart)= 0.00059731 RMS(Int)= 0.00045229 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00045229 Iteration 1 RMS(Cart)= 0.00006051 RMS(Int)= 0.00001546 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00001701 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69805 0.00025 0.00170 0.00663 0.00847 2.70652 R2 2.58395 -0.00010 -0.00044 -0.00011 -0.00052 2.58343 R3 2.05611 -0.00090 0.00063 -0.00089 -0.00026 2.05585 R4 2.58404 -0.00001 -0.00044 -0.00016 -0.00050 2.58354 R5 2.05564 -0.00076 0.00060 -0.00061 0.00000 2.05564 R6 2.85508 0.00082 -0.00184 0.00093 -0.00093 2.85416 R7 2.05164 0.00236 -0.00063 0.00513 0.00450 2.05614 R8 4.17567 0.02273 0.00000 0.00000 0.00000 4.17567 R9 2.92070 -0.00151 0.00122 -0.00577 -0.00501 2.91569 R10 2.07849 0.01028 -0.00019 0.01442 0.01388 2.09237 R11 2.09397 -0.00142 0.00108 0.00004 0.00112 2.09508 R12 2.85457 0.00103 -0.00166 0.00280 0.00107 2.85564 R13 2.08191 0.00764 0.00168 0.01303 0.01439 2.09630 R14 2.09292 -0.00089 0.00098 0.00105 0.00203 2.09495 R15 2.05216 0.00236 -0.00068 0.00479 0.00411 2.05627 R16 4.16635 0.02284 0.00000 0.00000 0.00000 4.16635 R17 4.07259 0.00455 0.01754 0.08760 0.10456 4.17715 R18 3.59114 0.00078 0.01343 0.08227 0.09578 3.68692 R19 4.08352 0.00398 0.01929 0.08570 0.10465 4.18817 R20 3.57963 0.00088 0.01434 0.08152 0.09599 3.67562 R21 2.60351 -0.00049 -0.00102 -0.00039 -0.00135 2.60215 R22 2.68435 -0.00620 -0.00073 -0.01241 -0.01305 2.67130 R23 2.02405 0.00015 0.00026 0.00127 0.00153 2.02558 R24 2.02434 -0.00008 0.00038 0.00148 0.00186 2.02621 R25 2.68371 -0.00418 -0.00159 -0.01151 -0.01299 2.67072 R26 2.76705 -0.00518 0.00100 -0.01361 -0.01246 2.75459 R27 2.07046 -0.00153 0.00033 -0.00235 -0.00201 2.06845 R28 2.76630 -0.00429 0.00051 -0.01336 -0.01279 2.75350 R29 2.06970 0.00416 -0.00016 0.00482 0.00505 2.07475 A1 2.07397 -0.00109 0.00032 -0.00644 -0.00636 2.06761 A2 2.07733 0.00013 -0.00002 -0.00086 -0.00087 2.07646 A3 2.12070 0.00088 -0.00012 0.00409 0.00398 2.12467 A4 2.07373 -0.00081 0.00041 -0.00497 -0.00477 2.06896 A5 2.07734 -0.00003 0.00010 -0.00132 -0.00128 2.07606 A6 2.12173 0.00071 -0.00006 0.00254 0.00243 2.12417 A7 2.13640 0.00138 0.00007 -0.00706 -0.00742 2.12898 A8 2.11863 -0.00108 0.00126 -0.00061 0.00062 2.11925 A9 1.99409 -0.00060 -0.00079 -0.00105 -0.00192 1.99217 A10 1.97936 -0.00126 0.00096 -0.00305 -0.00224 1.97711 A11 1.83819 0.00448 -0.00115 0.04327 0.04250 1.88069 A12 1.89600 -0.00100 -0.00077 -0.00696 -0.00764 1.88836 A13 1.91176 -0.00123 -0.00127 -0.00583 -0.00820 1.90356 A14 1.92426 0.00114 -0.00101 -0.01092 -0.01192 1.91234 A15 1.91181 -0.00211 0.00339 -0.01502 -0.01151 1.90030 A16 1.97954 -0.00001 0.00023 -0.00269 -0.00245 1.97709 A17 1.91381 -0.00110 -0.00065 -0.00854 -0.01053 1.90328 A18 1.92146 0.00117 -0.00255 -0.00968 -0.01224 1.90922 A19 1.84564 0.00309 0.00353 0.04129 0.04526 1.89090 A20 1.89286 -0.00129 -0.00214 -0.00580 -0.00808 1.88479 A21 1.90824 -0.00190 0.00199 -0.01341 -0.01119 1.89704 A22 2.13592 0.00076 0.00074 -0.00677 -0.00643 2.12949 A23 2.11780 -0.00080 0.00138 0.00051 0.00190 2.11970 A24 1.99545 -0.00038 -0.00078 -0.00186 -0.00268 1.99277 A25 2.07268 0.00063 -0.00815 -0.04377 -0.05098 2.02170 A26 2.14555 0.00079 0.00436 0.01862 0.02068 2.16623 A27 1.06449 -0.00109 -0.00320 -0.02371 -0.02594 1.03855 A28 2.07692 0.00005 -0.00487 -0.05038 -0.05441 2.02251 A29 2.14613 0.00184 0.00263 0.02112 0.02131 2.16744 A30 1.06264 -0.00112 -0.00406 -0.02276 -0.02591 1.03673 A31 1.91409 0.00004 -0.00041 -0.00095 -0.00152 1.91258 A32 2.34258 0.00033 -0.00049 0.00472 0.00426 2.34683 A33 1.94032 -0.00016 0.00042 0.00570 0.00605 1.94637 A34 2.34219 0.00049 0.00049 0.00365 0.00411 2.34630 A35 1.91653 -0.00098 0.00051 -0.00267 -0.00224 1.91430 A36 1.94137 0.00023 0.00152 0.00493 0.00630 1.94767 A37 1.90020 -0.00073 -0.00120 -0.00937 -0.01049 1.88970 A38 1.84856 0.00069 -0.00173 0.00225 0.00031 1.84887 A39 1.86826 0.00062 0.00364 0.01205 0.01547 1.88373 A40 1.89818 0.00026 -0.00217 -0.00791 -0.01000 1.88818 A41 2.07084 -0.00048 -0.00150 -0.00839 -0.00973 2.06112 A42 1.86568 -0.00021 0.00304 0.01296 0.01572 1.88140 A43 1.57705 0.00053 0.00298 -0.00731 -0.00477 1.57228 A44 1.44264 0.00065 -0.00074 0.00328 0.00203 1.44466 A45 1.86173 0.00052 0.00068 0.00090 0.00172 1.86344 A46 1.57222 0.00105 0.00084 -0.00417 -0.00367 1.56855 A47 1.43674 0.00110 -0.00134 0.00412 0.00225 1.43899 A48 1.86164 -0.00005 0.00110 0.00079 0.00200 1.86364 A49 1.29172 -0.00037 -0.00681 -0.04307 -0.04987 1.24185 A50 1.85598 -0.00050 0.00049 -0.00369 -0.00413 1.85185 A51 1.85892 0.00015 -0.00023 -0.00280 -0.00392 1.85500 D1 -0.00352 0.00018 -0.00082 0.00363 0.00277 -0.00076 D2 2.98621 -0.00071 0.00219 -0.02336 -0.02123 2.96498 D3 -2.98749 0.00064 -0.00202 0.02566 0.02366 -2.96383 D4 0.00224 -0.00024 0.00099 -0.00133 -0.00034 0.00190 D5 0.48388 0.00124 -0.00319 0.03565 0.03257 0.51645 D6 -2.95079 -0.00058 0.00194 0.00121 0.00330 -2.94749 D7 -2.81941 0.00068 -0.00195 0.01255 0.01058 -2.80883 D8 0.02910 -0.00114 0.00318 -0.02189 -0.01868 0.01042 D9 -0.47926 -0.00159 0.00350 -0.04057 -0.03718 -0.51644 D10 2.95582 -0.00019 0.00143 -0.00370 -0.00237 2.95345 D11 2.81822 -0.00061 0.00040 -0.01249 -0.01213 2.80609 D12 -0.02988 0.00080 -0.00168 0.02437 0.02268 -0.00721 D13 0.45823 0.00117 -0.00171 0.03654 0.03505 0.49328 D14 2.54848 0.00189 -0.00347 0.05603 0.05214 2.60062 D15 -1.68781 0.00129 -0.00051 0.05778 0.05729 -1.63052 D16 -2.95766 -0.00025 0.00056 0.00225 0.00306 -2.95460 D17 -0.86740 0.00047 -0.00120 0.02174 0.02014 -0.84726 D18 1.17950 -0.00013 0.00176 0.02349 0.02529 1.20479 D19 -0.00123 0.00048 -0.00208 0.00141 -0.00074 -0.00198 D20 2.05744 0.00362 0.00206 0.04597 0.04768 2.10512 D21 -2.12561 0.00130 0.00248 0.01791 0.02012 -2.10549 D22 -2.04903 -0.00353 -0.00039 -0.04709 -0.04730 -2.09633 D23 0.00965 -0.00040 0.00375 -0.00254 0.00113 0.01077 D24 2.10979 -0.00271 0.00418 -0.03059 -0.02644 2.08335 D25 2.12915 -0.00086 -0.00314 -0.01788 -0.02081 2.10833 D26 -2.09537 0.00228 0.00100 0.02667 0.02761 -2.06775 D27 0.00478 -0.00003 0.00142 -0.00138 0.00005 0.00482 D28 -0.75408 -0.00065 0.00127 0.01048 0.01139 -0.74269 D29 -2.01638 0.00010 0.00732 0.05527 0.06368 -1.95269 D30 1.38039 -0.00017 0.00103 0.02930 0.02979 1.41018 D31 0.11809 0.00058 0.00707 0.07409 0.08208 0.20017 D32 -2.79023 -0.00085 0.00113 0.00275 0.00323 -2.78700 D33 2.23066 -0.00010 0.00717 0.04754 0.05552 2.28618 D34 -0.45788 -0.00174 0.00456 -0.03724 -0.03285 -0.49073 D35 2.95794 0.00004 -0.00060 -0.00546 -0.00632 2.95161 D36 -2.55569 -0.00243 0.00293 -0.05262 -0.04913 -2.60483 D37 0.86012 -0.00065 -0.00223 -0.02084 -0.02260 0.83752 D38 1.68239 -0.00120 -0.00019 -0.05567 -0.05581 1.62658 D39 -1.18498 0.00059 -0.00535 -0.02389 -0.02927 -1.21426 D40 -1.39638 0.00061 -0.00658 -0.02490 -0.03085 -1.42723 D41 -0.13405 -0.00007 -0.01299 -0.07081 -0.08468 -0.21873 D42 0.74392 0.00185 -0.00457 -0.00797 -0.01204 0.73187 D43 2.00624 0.00116 -0.01098 -0.05389 -0.06587 1.94037 D44 2.77864 0.00105 -0.00429 0.00069 -0.00285 2.77579 D45 -2.24222 0.00036 -0.01069 -0.04522 -0.05668 -2.29890 D46 0.03449 0.00089 -0.00699 -0.01038 -0.01742 0.01708 D47 -1.82887 0.00046 -0.00732 -0.01215 -0.01971 -1.84858 D48 2.02201 0.00123 -0.00027 0.01941 0.01928 2.04129 D49 0.15865 0.00080 -0.00059 0.01764 0.01699 0.17563 D50 -0.14525 -0.00050 -0.01036 -0.08442 -0.09454 -0.23979 D51 1.65148 -0.00031 -0.01231 -0.09669 -0.10907 1.54241 D52 -2.01680 -0.00043 0.00267 -0.01062 -0.00729 -2.02409 D53 -0.22007 -0.00024 0.00072 -0.02289 -0.02182 -0.24189 D54 -0.04769 0.00159 -0.00163 0.02297 0.02145 -0.02624 D55 1.81647 0.00135 -0.00059 0.02419 0.02389 1.84036 D56 -2.03369 -0.00020 -0.00482 -0.01253 -0.01739 -2.05108 D57 -0.16954 -0.00044 -0.00377 -0.01130 -0.01495 -0.18449 D58 0.15250 0.00036 0.01306 0.08297 0.09580 0.24829 D59 -1.64043 0.00102 0.01416 0.09658 0.11083 -1.52960 D60 2.02819 -0.00085 0.00417 0.00044 0.00386 2.03206 D61 0.23527 -0.00019 0.00527 0.01405 0.01890 0.25416 D62 -2.64893 -0.00020 -0.00009 -0.02686 -0.02711 -2.67604 D63 0.01303 -0.00096 0.00682 -0.00989 -0.00302 0.01001 D64 0.00415 0.00027 -0.00126 -0.00045 -0.00174 0.00241 D65 2.66610 -0.00049 0.00565 0.01653 0.02236 2.68846 D66 -1.57038 0.00049 -0.00536 0.00724 0.00244 -1.56794 D67 -0.13152 0.00131 -0.00527 0.00843 0.00305 -0.12846 D68 1.94022 0.00000 -0.00426 -0.01290 -0.01673 1.92349 D69 -2.90410 0.00082 -0.00417 -0.01171 -0.01612 -2.92022 D70 1.54220 0.00162 -0.00665 0.01020 0.00289 1.54508 D71 0.11094 0.00015 -0.00546 0.00719 0.00173 0.11267 D72 -1.96224 0.00121 -0.00169 0.02321 0.02108 -1.94116 D73 2.88969 -0.00026 -0.00050 0.02020 0.01993 2.90962 D74 -2.51196 -0.00006 0.00028 -0.02292 -0.02294 -2.53490 D75 2.23244 -0.00074 -0.00253 -0.01610 -0.01830 2.21414 D76 1.73270 -0.00036 0.00439 -0.01028 -0.00640 1.72630 D77 0.19392 -0.00105 0.00158 -0.00345 -0.00176 0.19216 D78 -0.25344 -0.00072 0.00012 -0.03144 -0.03161 -0.28505 D79 -1.79222 -0.00141 -0.00270 -0.02461 -0.02697 -1.81919 D80 -1.71821 -0.00090 0.00202 0.00098 0.00347 -1.71474 D81 -0.18629 0.00055 0.00235 -0.00227 0.00000 -0.18629 D82 2.52509 -0.00054 0.00549 0.01460 0.02033 2.54543 D83 -2.22617 0.00091 0.00582 0.01135 0.01686 -2.20931 D84 0.26971 0.00004 0.00671 0.02149 0.02849 0.29819 D85 1.80163 0.00149 0.00704 0.01824 0.02502 1.82664 D86 0.29829 0.00112 0.00006 0.03668 0.03693 0.33522 D87 1.65494 0.00063 -0.00716 -0.01092 -0.01812 1.63682 D88 2.45508 0.00032 0.00048 0.02823 0.02882 2.48390 D89 -2.47146 -0.00017 -0.00674 -0.01937 -0.02623 -2.49768 D90 -1.67624 0.00013 -0.00092 0.02256 0.02162 -1.65461 D91 -0.31959 -0.00035 -0.00815 -0.02504 -0.03342 -0.35301 Item Value Threshold Converged? Maximum Force 0.008431 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.091136 0.001800 NO RMS Displacement 0.021487 0.001200 NO Predicted change in Energy=-2.118244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134620 -0.798791 0.238131 2 6 0 -3.134033 0.633439 0.238437 3 6 0 -1.962314 1.286262 -0.026133 4 6 0 -0.618470 0.689233 0.318563 5 6 0 -0.617976 -0.853682 0.316236 6 6 0 -1.962826 -1.450812 -0.027786 7 1 0 -4.085656 -1.325385 0.280334 8 1 0 -4.084666 1.160355 0.282680 9 1 0 -1.939167 2.358586 -0.209068 10 1 0 0.113893 1.052277 -0.428305 11 1 0 0.124087 -1.214403 -0.425251 12 1 0 -1.939510 -2.522110 -0.217001 13 1 0 -0.325914 -1.223161 1.319818 14 1 0 -0.322114 1.059158 1.320799 15 6 0 -1.840744 0.582013 -2.117042 16 6 0 -1.829938 -0.794897 -2.128496 17 6 0 0.303401 -0.086301 -2.634648 18 8 0 -0.578770 1.069146 -2.527361 19 1 0 -2.603391 1.327767 -2.222724 20 1 0 -2.581158 -1.550484 -2.248582 21 1 0 0.756880 -0.080516 -3.630854 22 8 0 -0.557478 -1.257543 -2.533691 23 1 0 0.970706 -0.084171 -1.762806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432230 0.000000 3 C 2.406571 1.367151 0.000000 4 C 2.924329 2.517457 1.510356 0.000000 5 C 2.518454 2.923717 2.550259 1.542917 0.000000 6 C 1.367094 2.405556 2.737074 2.550891 1.511138 7 H 1.087911 2.178149 3.379823 4.010178 3.499800 8 H 2.177803 1.087797 2.148395 3.498251 4.009415 9 H 3.405602 2.145716 1.088062 2.193029 3.512855 10 H 3.797819 3.342004 2.127704 1.107234 2.173167 11 H 3.351416 3.803991 3.281111 2.174507 1.109316 12 H 2.145988 3.404673 3.813220 3.513503 2.194185 13 H 3.039567 3.535799 3.284294 2.178382 1.108599 14 H 3.540386 3.042964 2.134492 1.108669 2.180742 15 C 3.021189 2.687662 2.209671 2.727201 3.078510 16 C 2.702432 3.056662 2.961195 3.107796 2.729290 17 C 4.536574 4.537466 3.717761 3.189476 3.185205 18 O 4.203512 3.790626 2.866613 2.871445 3.432907 19 H 3.295491 2.611702 2.288605 3.287214 3.891903 20 H 2.656145 3.355660 3.656415 3.931757 3.304226 21 H 5.534324 5.533565 4.717638 4.252293 4.250592 22 O 3.812495 4.230738 3.838275 3.453840 2.879036 23 H 4.622568 4.622642 3.673788 2.730518 2.727357 6 7 8 9 10 6 C 0.000000 7 H 2.148739 0.000000 8 H 3.378873 2.485741 0.000000 9 H 3.813782 4.291686 2.506141 0.000000 10 H 3.276985 4.877669 4.259704 2.443268 0.000000 11 H 2.137540 4.269907 4.884081 4.131586 2.266705 12 H 1.088130 2.507077 4.290912 4.880702 4.127633 13 H 2.132450 3.902133 4.570013 4.215327 2.902927 14 H 3.287942 4.575244 3.904450 2.577570 1.802641 15 C 2.917580 3.798054 3.335916 2.608881 2.625564 16 C 2.204737 3.342476 3.836742 3.693317 3.175087 17 C 3.713947 5.412603 5.414804 4.109748 2.490025 18 O 3.809681 5.090695 4.493992 2.981244 2.210453 19 H 3.598413 3.937210 2.915348 2.357666 3.267945 20 H 2.307423 2.951203 4.002059 4.455625 4.165462 21 H 4.717691 6.348011 6.347919 4.992645 3.457307 22 O 2.879568 4.513466 5.120472 4.515454 3.196664 23 H 3.672003 5.593016 5.593715 4.104695 1.951035 11 12 13 14 15 11 H 0.000000 12 H 2.451918 0.000000 13 H 1.802177 2.579297 0.000000 14 H 2.901184 4.219749 2.282322 0.000000 15 C 3.154335 3.640809 4.167178 3.788490 0.000000 16 C 2.625880 2.578582 3.786340 4.196271 1.377001 17 C 2.487208 4.099858 4.162486 4.165203 2.304760 18 O 3.182369 4.481796 4.485465 3.856723 1.413590 19 H 4.139164 4.391494 4.923793 4.222905 1.071890 20 H 3.279610 2.341600 4.233999 4.965278 2.261207 21 H 3.458615 4.988616 5.194924 5.194416 3.078671 22 O 2.216283 2.979294 3.860613 4.503287 2.281301 23 H 1.945055 4.099075 3.532859 3.533724 2.910933 16 17 18 19 20 16 C 0.000000 17 C 2.304221 0.000000 18 O 2.280169 1.457668 0.000000 19 H 2.261153 3.258637 2.063681 0.000000 20 H 1.072223 3.257846 3.309038 2.878453 0.000000 21 H 3.075556 1.094578 2.079274 3.906087 3.900510 22 O 1.413286 1.457091 2.326796 3.311539 2.064554 23 H 2.912467 1.097911 2.077392 3.870305 3.873214 21 22 23 21 H 0.000000 22 O 2.077666 0.000000 23 H 1.880249 2.075189 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046741 0.739913 -0.627058 2 6 0 2.059084 -0.692000 -0.654520 3 6 0 1.148892 -1.367891 0.109563 4 6 0 0.611172 -0.800778 1.402008 5 6 0 0.595602 0.741782 1.431291 6 6 0 1.124083 1.368570 0.161889 7 1 0 2.647670 1.286070 -1.351039 8 1 0 2.670562 -1.199129 -1.397633 9 1 0 0.998128 -2.439564 -0.002990 10 1 0 -0.422758 -1.175427 1.530828 11 1 0 -0.446154 1.090503 1.585304 12 1 0 0.949562 2.440053 0.087775 13 1 0 1.218689 1.100193 2.275267 14 1 0 1.237031 -1.181683 2.234090 15 6 0 -0.601025 -0.656191 -1.036700 16 6 0 -0.628645 0.720231 -1.007925 17 6 0 -2.309534 -0.030357 0.377955 18 8 0 -1.683379 -1.167610 -0.284902 19 1 0 -0.220461 -1.385311 -1.724089 20 1 0 -0.279514 1.491937 -1.665376 21 1 0 -3.378127 -0.040785 0.141095 22 8 0 -1.721466 1.158128 -0.226026 23 1 0 -2.014086 -0.050676 1.435171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9087045 1.1079680 1.0255299 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.4785706292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001914 -0.001583 0.000851 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543560201697E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 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 -0.000747912 -0.000247269 0.000325116 2 6 -0.000755417 0.000236931 0.000886795 3 6 0.000365340 0.003761399 0.021980552 4 6 -0.005955175 -0.001846241 0.000006625 5 6 -0.005606992 0.001666615 0.000713033 6 6 0.001462281 -0.004441693 0.020401742 7 1 0.000869676 0.000843712 0.000000194 8 1 0.000718567 -0.000798551 -0.000121582 9 1 -0.000302762 0.001192082 -0.000264740 10 1 0.005114021 0.003495400 0.004384690 11 1 0.003552754 -0.003287243 0.004835646 12 1 -0.000267846 -0.001372509 0.000478854 13 1 0.000984192 -0.001130310 -0.001316579 14 1 0.000815007 0.000927685 -0.001495405 15 6 0.000194618 -0.005770532 -0.023724350 16 6 -0.000663175 0.006811579 -0.020645002 17 6 -0.005368798 0.000062859 -0.004345862 18 8 0.000544971 -0.001078343 0.000512790 19 1 0.000196531 -0.000164666 -0.001366209 20 1 0.000492898 0.000158094 -0.000606961 21 1 0.000749487 0.000172353 0.000003095 22 8 -0.000066998 0.000672031 0.000425072 23 1 0.003674734 0.000136618 -0.001067510 ------------------------------------------------------------------- Cartesian Forces: Max 0.023724350 RMS 0.005731865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021050204 RMS 0.002528160 Search for a local minimum. Step number 9 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 8 9 DE= -2.55D-03 DEPred=-2.12D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 3.5844D+00 1.2531D+00 Trust test= 1.21D+00 RLast= 4.18D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.01465 0.01566 0.01952 0.02079 Eigenvalues --- 0.02164 0.02325 0.02524 0.02617 0.02875 Eigenvalues --- 0.03100 0.03362 0.03445 0.03718 0.04072 Eigenvalues --- 0.04509 0.04842 0.05218 0.05624 0.05742 Eigenvalues --- 0.06062 0.06378 0.06503 0.07365 0.08905 Eigenvalues --- 0.09193 0.09971 0.11993 0.13890 0.14615 Eigenvalues --- 0.14949 0.15222 0.15694 0.15871 0.16011 Eigenvalues --- 0.16756 0.20362 0.21158 0.22051 0.22676 Eigenvalues --- 0.25297 0.28221 0.29308 0.30161 0.31119 Eigenvalues --- 0.32419 0.32527 0.33907 0.34919 0.34974 Eigenvalues --- 0.35069 0.35115 0.35989 0.36830 0.37448 Eigenvalues --- 0.37534 0.40837 0.46395 0.52053 0.52204 Eigenvalues --- 0.559641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.95842404D-03 EMin= 5.55168753D-03 Quartic linear search produced a step of 0.65151. Iteration 1 RMS(Cart)= 0.02741631 RMS(Int)= 0.00132946 Iteration 2 RMS(Cart)= 0.00094337 RMS(Int)= 0.00091223 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00091222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091222 Iteration 1 RMS(Cart)= 0.00006998 RMS(Int)= 0.00001523 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001617 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70652 -0.00123 0.00552 -0.00443 0.00150 2.70802 R2 2.58343 -0.00026 -0.00034 -0.00056 -0.00069 2.58275 R3 2.05585 -0.00117 -0.00017 -0.00366 -0.00382 2.05203 R4 2.58354 -0.00022 -0.00033 -0.00135 -0.00149 2.58205 R5 2.05564 -0.00102 0.00000 -0.00322 -0.00322 2.05242 R6 2.85416 -0.00195 -0.00060 -0.00814 -0.00888 2.84528 R7 2.05614 0.00121 0.00293 0.00291 0.00584 2.06198 R8 4.17567 0.02093 0.00000 0.00000 0.00000 4.17567 R9 2.91569 0.00073 -0.00327 0.00317 -0.00143 2.91426 R10 2.09237 0.00443 0.00904 -0.00477 0.00361 2.09598 R11 2.09508 -0.00082 0.00073 -0.00056 0.00016 2.09525 R12 2.85564 -0.00261 0.00070 -0.01049 -0.00991 2.84572 R13 2.09630 0.00196 0.00938 -0.00852 0.00042 2.09672 R14 2.09495 -0.00056 0.00132 -0.00003 0.00129 2.09624 R15 2.05627 0.00126 0.00268 0.00285 0.00553 2.06179 R16 4.16635 0.02105 0.00000 0.00000 0.00000 4.16635 R17 4.17715 0.00525 0.06812 0.08597 0.15399 4.33114 R18 3.68692 0.00131 0.06240 0.08613 0.14916 3.83608 R19 4.18817 0.00490 0.06818 0.08603 0.15360 4.34177 R20 3.67562 0.00138 0.06254 0.08265 0.14595 3.82157 R21 2.60215 0.00009 -0.00088 0.00189 0.00125 2.60340 R22 2.67130 -0.00074 -0.00850 0.00167 -0.00667 2.66463 R23 2.02558 -0.00012 0.00100 -0.00042 0.00057 2.02615 R24 2.02621 -0.00039 0.00121 -0.00059 0.00062 2.02683 R25 2.67072 0.00089 -0.00846 0.00250 -0.00576 2.66497 R26 2.75459 -0.00121 -0.00812 -0.00142 -0.01021 2.74439 R27 2.06845 0.00031 -0.00131 0.00395 0.00264 2.07109 R28 2.75350 -0.00040 -0.00833 -0.00029 -0.00900 2.74450 R29 2.07475 0.00174 0.00329 0.00120 0.00444 2.07919 A1 2.06761 0.00001 -0.00415 0.00100 -0.00345 2.06417 A2 2.07646 -0.00032 -0.00057 -0.00350 -0.00405 2.07241 A3 2.12467 0.00031 0.00259 0.00265 0.00527 2.12995 A4 2.06896 -0.00018 -0.00310 -0.00046 -0.00394 2.06502 A5 2.07606 -0.00031 -0.00084 -0.00293 -0.00377 2.07229 A6 2.12417 0.00044 0.00159 0.00303 0.00463 2.12880 A7 2.12898 0.00033 -0.00483 -0.00331 -0.00898 2.12000 A8 2.11925 -0.00047 0.00040 -0.00046 0.00013 2.11938 A9 1.99217 0.00011 -0.00125 0.00330 0.00208 1.99425 A10 1.97711 -0.00069 -0.00146 -0.00029 -0.00164 1.97548 A11 1.88069 0.00230 0.02769 0.00611 0.03515 1.91584 A12 1.88836 -0.00064 -0.00498 0.00012 -0.00487 1.88349 A13 1.90356 -0.00053 -0.00534 0.00040 -0.00764 1.89592 A14 1.91234 0.00104 -0.00777 0.00888 0.00124 1.91358 A15 1.90030 -0.00152 -0.00750 -0.01616 -0.02316 1.87714 A16 1.97709 0.00040 -0.00160 0.00033 -0.00121 1.97588 A17 1.90328 -0.00027 -0.00686 -0.00059 -0.00983 1.89345 A18 1.90922 0.00108 -0.00797 0.01194 0.00409 1.91331 A19 1.89090 0.00092 0.02948 -0.00107 0.02958 1.92047 A20 1.88479 -0.00087 -0.00526 0.00245 -0.00281 1.88198 A21 1.89704 -0.00135 -0.00729 -0.01392 -0.02075 1.87630 A22 2.12949 -0.00017 -0.00419 -0.00492 -0.00997 2.11951 A23 2.11970 -0.00030 0.00124 -0.00050 0.00087 2.12057 A24 1.99277 0.00029 -0.00175 0.00192 0.00019 1.99296 A25 2.02170 0.00124 -0.03322 -0.03086 -0.06286 1.95884 A26 2.16623 0.00006 0.01347 0.00279 0.01058 2.17681 A27 1.03855 -0.00078 -0.01690 -0.02395 -0.03921 0.99934 A28 2.02251 0.00082 -0.03545 -0.03724 -0.07112 1.95139 A29 2.16744 0.00098 0.01388 0.00656 0.01455 2.18198 A30 1.03673 -0.00078 -0.01688 -0.02288 -0.03786 0.99887 A31 1.91258 0.00017 -0.00099 0.00141 0.00011 1.91269 A32 2.34683 0.00046 0.00277 -0.00240 0.00060 2.34743 A33 1.94637 -0.00048 0.00394 -0.00588 -0.00192 1.94446 A34 2.34630 0.00065 0.00268 -0.00218 0.00071 2.34701 A35 1.91430 -0.00061 -0.00146 -0.00089 -0.00266 1.91164 A36 1.94767 -0.00022 0.00410 -0.00641 -0.00229 1.94538 A37 1.88970 -0.00005 -0.00684 0.00214 -0.00439 1.88531 A38 1.84887 0.00018 0.00020 0.00354 0.00360 1.85247 A39 1.88373 0.00053 0.01008 0.00309 0.01239 1.89611 A40 1.88818 0.00073 -0.00652 0.00432 -0.00203 1.88615 A41 2.06112 -0.00115 -0.00634 -0.01520 -0.02126 2.03986 A42 1.88140 -0.00012 0.01024 0.00392 0.01388 1.89529 A43 1.57228 0.00239 -0.00311 0.02099 0.01748 1.58976 A44 1.44466 -0.00027 0.00132 0.00686 0.00717 1.45183 A45 1.86344 0.00062 0.00112 0.00219 0.00322 1.86666 A46 1.56855 0.00281 -0.00239 0.02631 0.02323 1.59178 A47 1.43899 0.00006 0.00147 0.00690 0.00746 1.44646 A48 1.86364 0.00012 0.00130 0.00227 0.00351 1.86715 A49 1.24185 -0.00011 -0.03249 -0.03333 -0.06556 1.17629 A50 1.85185 0.00046 -0.00269 0.00457 0.00039 1.85224 A51 1.85500 0.00100 -0.00255 0.00708 0.00290 1.85790 D1 -0.00076 0.00012 0.00180 0.00008 0.00187 0.00112 D2 2.96498 -0.00015 -0.01383 -0.00182 -0.01574 2.94924 D3 -2.96383 0.00008 0.01541 -0.00110 0.01439 -2.94944 D4 0.00190 -0.00019 -0.00022 -0.00299 -0.00323 -0.00132 D5 0.51645 0.00029 0.02122 0.00962 0.03108 0.54753 D6 -2.94749 -0.00032 0.00215 -0.00336 -0.00096 -2.94844 D7 -2.80883 0.00026 0.00689 0.01016 0.01709 -2.79174 D8 0.01042 -0.00035 -0.01217 -0.00281 -0.01495 -0.00453 D9 -0.51644 -0.00045 -0.02422 -0.00723 -0.03171 -0.54814 D10 2.95345 -0.00036 -0.00154 -0.00603 -0.00788 2.94557 D11 2.80609 -0.00010 -0.00790 -0.00464 -0.01257 2.79352 D12 -0.00721 -0.00001 0.01477 -0.00344 0.01126 0.00405 D13 0.49328 0.00008 0.02284 0.00429 0.02754 0.52082 D14 2.60062 0.00057 0.03397 0.00884 0.04159 2.64221 D15 -1.63052 -0.00033 0.03732 -0.00687 0.03046 -1.60006 D16 -2.95460 -0.00011 0.00199 0.00262 0.00514 -2.94946 D17 -0.84726 0.00038 0.01312 0.00717 0.01920 -0.82806 D18 1.20479 -0.00052 0.01648 -0.00854 0.00806 1.21285 D19 -0.00198 0.00046 -0.00048 0.00474 0.00427 0.00229 D20 2.10512 0.00170 0.03107 0.00317 0.03415 2.13927 D21 -2.10549 0.00054 0.01311 -0.00704 0.00576 -2.09972 D22 -2.09633 -0.00164 -0.03082 -0.00309 -0.03393 -2.13026 D23 0.01077 -0.00040 0.00073 -0.00466 -0.00406 0.00671 D24 2.08335 -0.00156 -0.01723 -0.01487 -0.03244 2.05091 D25 2.10833 -0.00009 -0.01356 0.01104 -0.00217 2.10616 D26 -2.06775 0.00115 0.01799 0.00947 0.02771 -2.04005 D27 0.00482 -0.00001 0.00003 -0.00073 -0.00068 0.00414 D28 -0.74269 -0.00057 0.00742 0.01526 0.02251 -0.72018 D29 -1.95269 -0.00029 0.04149 0.06083 0.10356 -1.84914 D30 1.41018 -0.00030 0.01941 0.01897 0.03804 1.44822 D31 0.20017 -0.00002 0.05348 0.06454 0.11909 0.31927 D32 -2.78700 -0.00025 0.00211 0.02041 0.02192 -2.76508 D33 2.28618 0.00002 0.03617 0.06598 0.10297 2.38916 D34 -0.49073 -0.00060 -0.02140 -0.01145 -0.03325 -0.52399 D35 2.95161 0.00006 -0.00412 0.00096 -0.00368 2.94793 D36 -2.60483 -0.00117 -0.03201 -0.01016 -0.04103 -2.64585 D37 0.83752 -0.00050 -0.01473 0.00225 -0.01146 0.82606 D38 1.62658 0.00041 -0.03636 0.00557 -0.03083 1.59575 D39 -1.21426 0.00107 -0.01907 0.01798 -0.00126 -1.21551 D40 -1.42723 0.00080 -0.02010 -0.01115 -0.03049 -1.45772 D41 -0.21873 0.00054 -0.05517 -0.05793 -0.11434 -0.33307 D42 0.73187 0.00171 -0.00785 -0.01181 -0.01930 0.71257 D43 1.94037 0.00144 -0.04292 -0.05859 -0.10315 1.83722 D44 2.77579 0.00045 -0.00186 -0.01709 -0.01810 2.75769 D45 -2.29890 0.00018 -0.03693 -0.06387 -0.10194 -2.40084 D46 0.01708 0.00114 -0.01135 0.00066 -0.01111 0.00597 D47 -1.84858 0.00082 -0.01284 0.00147 -0.01196 -1.86055 D48 2.04129 0.00049 0.01256 0.01089 0.02333 2.06463 D49 0.17563 0.00017 0.01107 0.01170 0.02248 0.19811 D50 -0.23979 0.00027 -0.06159 -0.07013 -0.13045 -0.37024 D51 1.54241 0.00119 -0.07106 -0.07120 -0.14158 1.40083 D52 -2.02409 -0.00087 -0.00475 -0.01547 -0.01882 -2.04291 D53 -0.24189 0.00006 -0.01422 -0.01654 -0.02995 -0.27184 D54 -0.02624 0.00102 0.01398 0.01413 0.02866 0.00243 D55 1.84036 0.00074 0.01556 0.01246 0.02892 1.86928 D56 -2.05108 0.00040 -0.01133 -0.00361 -0.01509 -2.06618 D57 -0.18449 0.00013 -0.00974 -0.00528 -0.01483 -0.19933 D58 0.24829 -0.00034 0.06241 0.06741 0.12896 0.37725 D59 -1.52960 -0.00052 0.07221 0.07207 0.14411 -1.38548 D60 2.03206 -0.00017 0.00252 0.00329 0.00451 2.03656 D61 0.25416 -0.00035 0.01231 0.00795 0.01967 0.27383 D62 -2.67604 -0.00005 -0.01767 0.02165 0.00371 -2.67233 D63 0.01001 -0.00074 -0.00196 -0.00726 -0.00919 0.00082 D64 0.00241 0.00024 -0.00113 0.00091 -0.00023 0.00218 D65 2.68846 -0.00045 0.01457 -0.02800 -0.01313 2.67533 D66 -1.56794 0.00143 0.00159 0.01544 0.01810 -1.54984 D67 -0.12846 0.00185 0.00199 0.02890 0.03083 -0.09764 D68 1.92349 0.00098 -0.01090 0.03061 0.02049 1.94398 D69 -2.92022 0.00140 -0.01050 0.04406 0.03321 -2.88701 D70 1.54508 0.00018 0.00188 -0.00234 -0.00155 1.54353 D71 0.11267 -0.00074 0.00113 -0.01747 -0.01633 0.09634 D72 -1.94116 -0.00006 0.01373 -0.02338 -0.01040 -1.95156 D73 2.90962 -0.00098 0.01298 -0.03851 -0.02518 2.88444 D74 -2.53490 0.00106 -0.01495 -0.00666 -0.02192 -2.55683 D75 2.21414 -0.00129 -0.01192 -0.03058 -0.04211 2.17203 D76 1.72630 0.00015 -0.00417 -0.01447 -0.01929 1.70700 D77 0.19216 -0.00220 -0.00115 -0.03838 -0.03948 0.15268 D78 -0.28505 -0.00005 -0.02060 -0.02216 -0.04314 -0.32819 D79 -1.81919 -0.00241 -0.01757 -0.04608 -0.06332 -1.88252 D80 -1.71474 -0.00115 0.00226 0.00454 0.00775 -1.70698 D81 -0.18629 0.00182 0.00000 0.03408 0.03405 -0.15224 D82 2.54543 -0.00153 0.01325 -0.00177 0.01199 2.55742 D83 -2.20931 0.00143 0.01098 0.02777 0.03828 -2.17103 D84 0.29819 -0.00050 0.01856 0.01166 0.03057 0.32876 D85 1.82664 0.00246 0.01630 0.04120 0.05686 1.88350 D86 0.33522 0.00041 0.02406 0.02614 0.05043 0.38564 D87 1.63682 0.00062 -0.01181 -0.00677 -0.01859 1.61823 D88 2.48390 -0.00005 0.01878 0.02048 0.03935 2.52325 D89 -2.49768 0.00015 -0.01709 -0.01243 -0.02966 -2.52735 D90 -1.65461 0.00000 0.01409 0.01855 0.03275 -1.62187 D91 -0.35301 0.00020 -0.02178 -0.01436 -0.03627 -0.38928 Item Value Threshold Converged? Maximum Force 0.003402 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.133590 0.001800 NO RMS Displacement 0.027230 0.001200 NO Predicted change in Energy=-1.475730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122522 -0.806545 0.236553 2 6 0 -3.125665 0.626476 0.236866 3 6 0 -1.955457 1.277239 -0.035275 4 6 0 -0.622291 0.687974 0.342130 5 6 0 -0.618755 -0.854181 0.344144 6 6 0 -1.948310 -1.451192 -0.034760 7 1 0 -4.072865 -1.330779 0.270888 8 1 0 -4.078584 1.146506 0.270182 9 1 0 -1.932877 2.351178 -0.227003 10 1 0 0.157690 1.043130 -0.361925 11 1 0 0.168480 -1.205111 -0.354558 12 1 0 -1.918272 -2.525170 -0.224673 13 1 0 -0.356038 -1.224821 1.356129 14 1 0 -0.357244 1.062564 1.351472 15 6 0 -1.847663 0.597055 -2.134887 16 6 0 -1.846945 -0.780605 -2.132594 17 6 0 0.284318 -0.090524 -2.657746 18 8 0 -0.579888 1.069803 -2.531777 19 1 0 -2.602523 1.347937 -2.261235 20 1 0 -2.601314 -1.532621 -2.258179 21 1 0 0.705080 -0.091624 -3.669732 22 8 0 -0.577718 -1.252018 -2.527068 23 1 0 0.999584 -0.088690 -1.821703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433024 0.000000 3 C 2.403765 1.366360 0.000000 4 C 2.914771 2.506341 1.505656 0.000000 5 C 2.506530 2.913495 2.544343 1.542160 0.000000 6 C 1.366731 2.403466 2.728440 2.544878 1.505891 7 H 1.085887 2.174670 3.373264 3.998362 3.487605 8 H 2.174763 1.086092 2.148968 3.487318 3.997328 9 H 3.406076 2.147676 1.091153 2.192669 3.511047 10 H 3.813039 3.363416 2.151022 1.109143 2.168222 11 H 3.367337 3.815217 3.282546 2.166671 1.109538 12 H 2.148632 3.406419 3.807304 3.510716 2.191918 13 H 3.013609 3.514382 3.279398 2.181254 1.109283 14 H 3.519002 3.016069 2.126837 1.108756 2.181057 15 C 3.036295 2.694322 2.209670 2.765035 3.124403 16 C 2.690842 3.037984 2.940280 3.127421 2.765520 17 C 4.527274 4.529995 3.710083 3.229125 3.226461 18 O 4.201110 3.787203 2.857926 2.899471 3.460368 19 H 3.339332 2.652300 2.319179 3.336822 3.946221 20 H 2.650006 3.340942 3.640569 3.950845 3.341094 21 H 5.515497 5.518314 4.707602 4.297060 4.294791 22 O 3.783130 4.202392 3.808455 3.463791 2.898933 23 H 4.662992 4.665496 3.713402 2.813514 2.809963 6 7 8 9 10 6 C 0.000000 7 H 2.149803 0.000000 8 H 3.373290 2.477291 0.000000 9 H 3.807258 4.287685 2.510475 0.000000 10 H 3.280841 4.892186 4.284421 2.469750 0.000000 11 H 2.154908 4.289054 4.894686 4.132694 2.248278 12 H 1.091054 2.512851 4.288709 4.876370 4.130523 13 H 2.126299 3.873471 4.545307 4.216692 2.891232 14 H 3.282088 4.549900 3.876158 2.575797 1.789208 15 C 2.935299 3.802082 3.326148 2.593112 2.713636 16 C 2.204738 3.321767 3.803590 3.666978 3.237259 17 C 3.703526 5.394458 5.397955 4.097117 2.563591 18 O 3.803037 5.081202 4.483050 2.963863 2.291941 19 H 3.635974 3.968511 2.937245 2.364956 3.364381 20 H 2.318757 2.932982 3.968961 4.433551 4.224023 21 H 4.701269 6.316071 6.319757 4.977799 3.539617 22 O 2.851279 4.477813 5.082675 4.484392 3.239810 23 H 3.706705 5.625963 5.629341 4.134653 2.029964 11 12 13 14 15 11 H 0.000000 12 H 2.472643 0.000000 13 H 1.789402 2.574960 0.000000 14 H 2.886048 4.218161 2.287390 0.000000 15 C 3.237624 3.660901 4.210864 3.820046 0.000000 16 C 2.720948 2.586264 3.819859 4.213692 1.377662 17 C 2.561327 4.086411 4.219938 4.220787 2.300324 18 O 3.236599 4.476364 4.520091 3.889634 1.410059 19 H 4.222787 4.429079 4.975048 4.263141 1.072194 20 H 3.376803 2.363651 4.266055 4.980002 2.262457 21 H 3.538103 4.967148 5.260170 5.260530 3.057208 22 O 2.297566 2.952799 3.889614 4.522054 2.277199 23 H 2.022287 4.123206 3.636911 3.638051 2.945360 16 17 18 19 20 16 C 0.000000 17 C 2.300930 0.000000 18 O 2.277892 1.452267 0.000000 19 H 2.262330 3.249652 2.059515 0.000000 20 H 1.072554 3.250565 3.306604 2.880559 0.000000 21 H 3.057829 1.095974 2.072437 3.872523 3.873138 22 O 1.410240 1.452327 2.321827 3.306095 2.060578 23 H 2.945867 1.100262 2.083517 3.902853 3.904090 21 22 23 21 H 0.000000 22 O 2.073106 0.000000 23 H 1.871350 2.082968 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031579 0.723431 -0.662401 2 6 0 2.036327 -0.709572 -0.668656 3 6 0 1.129374 -1.364147 0.116141 4 6 0 0.649735 -0.779305 1.418026 5 6 0 0.646438 0.762829 1.426264 6 6 0 1.120550 1.364245 0.129644 7 1 0 2.617136 1.250781 -1.409513 8 1 0 2.624503 -1.226471 -1.421291 9 1 0 0.962994 -2.438135 0.018758 10 1 0 -0.377704 -1.136948 1.634032 11 1 0 -0.382241 1.111244 1.653205 12 1 0 0.947285 2.438139 0.045202 13 1 0 1.309881 1.132498 2.234779 14 1 0 1.311048 -1.154870 2.224845 15 6 0 -0.633630 -0.684101 -1.029284 16 6 0 -0.634741 0.693549 -1.023609 17 6 0 -2.311331 -0.003476 0.389715 18 8 0 -1.699185 -1.160971 -0.238427 19 1 0 -0.290628 -1.432486 -1.716213 20 1 0 -0.294185 1.448052 -1.705605 21 1 0 -3.377312 -0.003652 0.135071 22 8 0 -1.700939 1.160831 -0.227590 23 1 0 -2.055594 -0.007748 1.459834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001090 1.1054877 1.0280751 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1771713418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.008910 -0.007190 0.003119 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.717413392420E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 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 -0.001970260 0.001833931 -0.000154860 2 6 -0.002369759 -0.001884689 -0.000465347 3 6 0.000766711 0.008219168 0.019992000 4 6 -0.001176082 -0.002060972 -0.000487544 5 6 -0.000833707 0.002194043 -0.000220530 6 6 0.000910168 -0.008066241 0.019940138 7 1 0.000205568 -0.000000003 0.000166675 8 1 0.000205136 -0.000072976 0.000223381 9 1 -0.000315905 -0.000166895 -0.000181161 10 1 0.001231751 0.003568938 0.002672948 11 1 0.000759223 -0.003732906 0.002702256 12 1 -0.000436803 0.000089788 -0.000178709 13 1 0.000623730 -0.000651927 -0.000640406 14 1 0.000640712 0.000734046 -0.000469994 15 6 -0.001373684 -0.005888742 -0.019455922 16 6 -0.001136392 0.005997762 -0.019373022 17 6 -0.000101252 -0.000025277 -0.003819864 18 8 0.001120730 0.002258653 0.000845744 19 1 0.000092052 -0.000342291 -0.000088133 20 1 0.000252164 0.000433833 -0.000137515 21 1 0.000912119 -0.000042337 -0.000379405 22 8 0.001135662 -0.002407176 0.000671923 23 1 0.000858117 0.000012272 -0.001162653 ------------------------------------------------------------------- Cartesian Forces: Max 0.019992000 RMS 0.005200231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018411282 RMS 0.002170963 Search for a local minimum. Step number 10 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 9 10 DE= -1.74D-03 DEPred=-1.48D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 3.5844D+00 1.6724D+00 Trust test= 1.18D+00 RLast= 5.57D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00457 0.01474 0.01576 0.01960 0.02093 Eigenvalues --- 0.02181 0.02380 0.02544 0.02626 0.02941 Eigenvalues --- 0.03110 0.03330 0.03451 0.03756 0.03919 Eigenvalues --- 0.04504 0.04854 0.05321 0.05440 0.05772 Eigenvalues --- 0.05829 0.06286 0.06647 0.07474 0.08942 Eigenvalues --- 0.09408 0.09886 0.12081 0.13835 0.14585 Eigenvalues --- 0.14847 0.15081 0.15639 0.15852 0.16064 Eigenvalues --- 0.16797 0.20188 0.21171 0.21763 0.22774 Eigenvalues --- 0.25813 0.28297 0.29362 0.29960 0.31214 Eigenvalues --- 0.32414 0.32533 0.33907 0.34974 0.34978 Eigenvalues --- 0.35069 0.35117 0.35943 0.37073 0.37439 Eigenvalues --- 0.37525 0.40898 0.46545 0.52064 0.52075 Eigenvalues --- 0.569101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.70375317D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.40445 -0.40445 Iteration 1 RMS(Cart)= 0.01438275 RMS(Int)= 0.00062560 Iteration 2 RMS(Cart)= 0.00032013 RMS(Int)= 0.00048593 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00048593 Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000574 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70802 -0.00076 0.00061 -0.00048 0.00035 2.70838 R2 2.58275 0.00208 -0.00028 0.00486 0.00470 2.58745 R3 2.05203 -0.00017 -0.00155 0.00031 -0.00124 2.05079 R4 2.58205 0.00232 -0.00060 0.00566 0.00515 2.58720 R5 2.05242 -0.00021 -0.00130 0.00011 -0.00119 2.05122 R6 2.84528 0.00057 -0.00359 0.00313 -0.00057 2.84471 R7 2.06198 -0.00014 0.00236 -0.00114 0.00122 2.06320 R8 4.17567 0.01830 0.00000 0.00000 0.00000 4.17567 R9 2.91426 0.00152 -0.00058 0.00316 0.00192 2.91618 R10 2.09598 0.00222 0.00146 0.00160 0.00291 2.09889 R11 2.09525 -0.00003 0.00007 0.00041 0.00048 2.09572 R12 2.84572 0.00043 -0.00401 0.00296 -0.00113 2.84459 R13 2.09672 0.00194 0.00017 0.00147 0.00159 2.09831 R14 2.09624 -0.00022 0.00052 -0.00035 0.00018 2.09642 R15 2.06179 -0.00007 0.00223 -0.00089 0.00135 2.06314 R16 4.16635 0.01841 0.00000 0.00000 0.00000 4.16635 R17 4.33114 0.00341 0.06228 0.02511 0.08790 4.41904 R18 3.83608 0.00186 0.06033 0.04459 0.10549 3.94157 R19 4.34177 0.00344 0.06212 0.02572 0.08810 4.42987 R20 3.82157 0.00183 0.05903 0.04454 0.10421 3.92578 R21 2.60340 0.00048 0.00051 0.00067 0.00128 2.60468 R22 2.66463 0.00160 -0.00270 0.00386 0.00117 2.66579 R23 2.02615 -0.00029 0.00023 -0.00085 -0.00062 2.02554 R24 2.02683 -0.00047 0.00025 -0.00141 -0.00115 2.02568 R25 2.66497 0.00156 -0.00233 0.00345 0.00115 2.66611 R26 2.74439 0.00126 -0.00413 0.00563 0.00061 2.74500 R27 2.07109 0.00070 0.00107 0.00201 0.00308 2.07417 R28 2.74450 0.00112 -0.00364 0.00502 0.00063 2.74513 R29 2.07919 -0.00049 0.00180 0.00265 0.00369 2.08289 A1 2.06417 0.00019 -0.00139 0.00162 0.00016 2.06432 A2 2.07241 0.00000 -0.00164 0.00100 -0.00063 2.07178 A3 2.12995 -0.00016 0.00213 -0.00144 0.00071 2.13066 A4 2.06502 0.00003 -0.00159 0.00173 0.00002 2.06505 A5 2.07229 0.00002 -0.00152 0.00094 -0.00059 2.07171 A6 2.12880 0.00000 0.00187 -0.00034 0.00155 2.13034 A7 2.12000 0.00006 -0.00363 0.00164 -0.00233 2.11766 A8 2.11938 -0.00029 0.00005 -0.00069 -0.00048 2.11890 A9 1.99425 0.00033 0.00084 0.00206 0.00298 1.99723 A10 1.97548 -0.00005 -0.00066 0.00122 0.00071 1.97619 A11 1.91584 0.00147 0.01421 0.00436 0.01944 1.93528 A12 1.88349 -0.00084 -0.00197 -0.00242 -0.00448 1.87901 A13 1.89592 -0.00029 -0.00309 0.00591 0.00131 1.89723 A14 1.91358 0.00068 0.00050 0.00131 0.00189 1.91547 A15 1.87714 -0.00102 -0.00937 -0.01116 -0.02024 1.85690 A16 1.97588 0.00001 -0.00049 0.00128 0.00089 1.97677 A17 1.89345 -0.00016 -0.00398 0.00846 0.00321 1.89666 A18 1.91331 0.00067 0.00165 0.00062 0.00235 1.91566 A19 1.92047 0.00130 0.01196 0.00321 0.01592 1.93639 A20 1.88198 -0.00085 -0.00114 -0.00282 -0.00400 1.87798 A21 1.87630 -0.00102 -0.00839 -0.01161 -0.01975 1.85655 A22 2.11951 0.00005 -0.00403 0.00128 -0.00312 2.11640 A23 2.12057 -0.00043 0.00035 -0.00156 -0.00109 2.11948 A24 1.99296 0.00044 0.00008 0.00335 0.00349 1.99645 A25 1.95884 0.00163 -0.02542 -0.01373 -0.03891 1.91993 A26 2.17681 0.00043 0.00428 -0.00927 -0.00812 2.16869 A27 0.99934 -0.00067 -0.01586 -0.00833 -0.02355 0.97580 A28 1.95139 0.00170 -0.02877 -0.01100 -0.03938 1.91201 A29 2.18198 0.00049 0.00588 -0.01092 -0.00823 2.17375 A30 0.99887 -0.00070 -0.01531 -0.00879 -0.02336 0.97550 A31 1.91269 0.00009 0.00004 0.00064 0.00043 1.91312 A32 2.34743 0.00009 0.00024 -0.00216 -0.00169 2.34574 A33 1.94446 0.00000 -0.00078 0.00161 0.00093 1.94538 A34 2.34701 0.00000 0.00029 -0.00289 -0.00239 2.34462 A35 1.91164 0.00035 -0.00107 0.00255 0.00119 1.91283 A36 1.94538 -0.00018 -0.00093 0.00038 -0.00045 1.94493 A37 1.88531 0.00045 -0.00178 0.00552 0.00388 1.88919 A38 1.85247 0.00044 0.00146 0.00158 0.00311 1.85558 A39 1.89611 -0.00031 0.00501 -0.00374 0.00091 1.89702 A40 1.88615 0.00041 -0.00082 0.00450 0.00376 1.88991 A41 2.03986 -0.00058 -0.00860 -0.00299 -0.01149 2.02836 A42 1.89529 -0.00031 0.00561 -0.00437 0.00108 1.89637 A43 1.58976 0.00163 0.00707 -0.00017 0.00687 1.59663 A44 1.45183 -0.00007 0.00290 0.00952 0.01195 1.46378 A45 1.86666 -0.00023 0.00130 -0.00110 0.00005 1.86672 A46 1.59178 0.00158 0.00939 -0.00220 0.00704 1.59882 A47 1.44646 -0.00006 0.00302 0.00919 0.01179 1.45825 A48 1.86715 -0.00033 0.00142 -0.00183 -0.00052 1.86664 A49 1.17629 -0.00004 -0.02652 -0.00526 -0.03162 1.14467 A50 1.85224 0.00117 0.00016 0.00266 0.00234 1.85458 A51 1.85790 0.00118 0.00117 0.00234 0.00298 1.86088 D1 0.00112 -0.00004 0.00076 -0.00362 -0.00285 -0.00174 D2 2.94924 0.00020 -0.00637 0.00934 0.00291 2.95215 D3 -2.94944 -0.00020 0.00582 -0.01016 -0.00428 -2.95372 D4 -0.00132 0.00004 -0.00130 0.00279 0.00148 0.00016 D5 0.54753 -0.00026 0.01257 -0.00680 0.00588 0.55341 D6 -2.94844 0.00006 -0.00039 0.00436 0.00409 -2.94435 D7 -2.79174 -0.00007 0.00691 0.00027 0.00720 -2.78454 D8 -0.00453 0.00024 -0.00605 0.01143 0.00542 0.00089 D9 -0.54814 0.00034 -0.01282 0.01190 -0.00104 -0.54919 D10 2.94557 -0.00003 -0.00319 0.00115 -0.00219 2.94339 D11 2.79352 0.00009 -0.00508 -0.00166 -0.00675 2.78677 D12 0.00405 -0.00027 0.00455 -0.01241 -0.00790 -0.00385 D13 0.52082 -0.00035 0.01114 -0.00933 0.00198 0.52280 D14 2.64221 0.00030 0.01682 0.00226 0.01851 2.66073 D15 -1.60006 -0.00059 0.01232 -0.01006 0.00228 -1.59778 D16 -2.94946 -0.00012 0.00208 0.00019 0.00248 -2.94697 D17 -0.82806 0.00053 0.00776 0.01178 0.01902 -0.80904 D18 1.21285 -0.00036 0.00326 -0.00055 0.00278 1.21564 D19 0.00229 0.00003 0.00173 -0.00080 0.00095 0.00325 D20 2.13927 0.00157 0.01381 0.01025 0.02434 2.16361 D21 -2.09972 0.00063 0.00233 0.00151 0.00380 -2.09592 D22 -2.13026 -0.00161 -0.01373 -0.01143 -0.02543 -2.15570 D23 0.00671 -0.00006 -0.00164 -0.00038 -0.00204 0.00467 D24 2.05091 -0.00101 -0.01312 -0.00912 -0.02258 2.02832 D25 2.10616 -0.00060 -0.00088 -0.00216 -0.00296 2.10320 D26 -2.04005 0.00095 0.01121 0.00890 0.02043 -2.01962 D27 0.00414 0.00000 -0.00027 0.00016 -0.00011 0.00403 D28 -0.72018 -0.00113 0.00910 -0.00957 -0.00024 -0.72043 D29 -1.84914 -0.00131 0.04188 0.00964 0.05147 -1.79767 D30 1.44822 -0.00042 0.01539 -0.00128 0.01451 1.46273 D31 0.31927 -0.00060 0.04817 0.01793 0.06622 0.38549 D32 -2.76508 -0.00034 0.00887 -0.00272 0.00633 -2.75875 D33 2.38916 -0.00052 0.04165 0.01649 0.05804 2.44720 D34 -0.52399 0.00029 -0.01345 0.00873 -0.00489 -0.52888 D35 2.94793 0.00015 -0.00149 -0.00077 -0.00247 2.94547 D36 -2.64585 -0.00045 -0.01659 -0.00540 -0.02148 -2.66733 D37 0.82606 -0.00059 -0.00463 -0.01489 -0.01905 0.80701 D38 1.59575 0.00055 -0.01247 0.00836 -0.00416 1.59159 D39 -1.21551 0.00042 -0.00051 -0.00114 -0.00173 -1.21725 D40 -1.45772 0.00050 -0.01233 0.00149 -0.01117 -1.46889 D41 -0.33307 0.00069 -0.04624 -0.01691 -0.06336 -0.39643 D42 0.71257 0.00126 -0.00781 0.01086 0.00280 0.71537 D43 1.83722 0.00145 -0.04172 -0.00754 -0.04940 1.78782 D44 2.75769 0.00036 -0.00732 0.00259 -0.00485 2.75284 D45 -2.40084 0.00055 -0.04123 -0.01581 -0.05705 -2.45789 D46 0.00597 -0.00026 -0.00449 0.00341 -0.00164 0.00433 D47 -1.86055 0.00016 -0.00484 0.00466 -0.00079 -1.86134 D48 2.06463 -0.00066 0.00944 -0.00166 0.00769 2.07231 D49 0.19811 -0.00024 0.00909 -0.00042 0.00854 0.20664 D50 -0.37024 0.00071 -0.05276 -0.01906 -0.07085 -0.44109 D51 1.40083 0.00157 -0.05726 -0.01856 -0.07505 1.32578 D52 -2.04291 -0.00082 -0.00761 -0.00067 -0.00781 -2.05072 D53 -0.27184 0.00004 -0.01211 -0.00016 -0.01200 -0.28385 D54 0.00243 0.00038 0.01159 -0.00822 0.00396 0.00639 D55 1.86928 -0.00015 0.01170 -0.00994 0.00250 1.87178 D56 -2.06618 0.00075 -0.00610 0.00008 -0.00608 -2.07225 D57 -0.19933 0.00022 -0.00600 -0.00163 -0.00754 -0.20687 D58 0.37725 -0.00074 0.05216 0.01806 0.06936 0.44661 D59 -1.38548 -0.00159 0.05829 0.01714 0.07483 -1.31066 D60 2.03656 0.00082 0.00182 0.00387 0.00524 2.04181 D61 0.27383 -0.00003 0.00795 0.00294 0.01071 0.28454 D62 -2.67233 -0.00048 0.00150 0.00051 0.00185 -2.67048 D63 0.00082 -0.00003 -0.00372 0.00114 -0.00258 -0.00176 D64 0.00218 0.00003 -0.00009 0.00139 0.00130 0.00348 D65 2.67533 0.00048 -0.00531 0.00202 -0.00313 2.67220 D66 -1.54984 0.00068 0.00732 -0.00450 0.00341 -1.54643 D67 -0.09764 0.00110 0.01247 0.00543 0.01800 -0.07964 D68 1.94398 0.00027 0.00829 -0.00413 0.00455 1.94853 D69 -2.88701 0.00070 0.01343 0.00580 0.01914 -2.86787 D70 1.54353 -0.00062 -0.00063 0.00174 0.00056 1.54409 D71 0.09634 -0.00105 -0.00660 -0.00723 -0.01392 0.08242 D72 -1.95156 -0.00026 -0.00421 0.00110 -0.00348 -1.95503 D73 2.88444 -0.00069 -0.01018 -0.00787 -0.01795 2.86649 D74 -2.55683 0.00096 -0.00887 0.00195 -0.00699 -2.56382 D75 2.17203 -0.00076 -0.01703 -0.00092 -0.01787 2.15416 D76 1.70700 0.00005 -0.00780 -0.00666 -0.01479 1.69221 D77 0.15268 -0.00167 -0.01597 -0.00954 -0.02567 0.12700 D78 -0.32819 0.00034 -0.01745 -0.00056 -0.01814 -0.34633 D79 -1.88252 -0.00139 -0.02561 -0.00344 -0.02901 -1.91153 D80 -1.70698 -0.00003 0.00314 0.00955 0.01313 -1.69385 D81 -0.15224 0.00166 0.01377 0.01029 0.02421 -0.12803 D82 2.55742 -0.00097 0.00485 0.00023 0.00524 2.56266 D83 -2.17103 0.00072 0.01548 0.00098 0.01633 -2.15470 D84 0.32876 -0.00032 0.01236 0.00387 0.01635 0.34512 D85 1.88350 0.00138 0.02300 0.00461 0.02744 1.91094 D86 0.38564 -0.00014 0.02039 -0.00093 0.01950 0.40514 D87 1.61823 0.00030 -0.00752 -0.00548 -0.01300 1.60523 D88 2.52325 -0.00021 0.01592 0.00123 0.01714 2.54040 D89 -2.52735 0.00024 -0.01200 -0.00333 -0.01536 -2.54270 D90 -1.62187 -0.00034 0.01324 0.00150 0.01477 -1.60710 D91 -0.38928 0.00011 -0.01467 -0.00305 -0.01773 -0.40702 Item Value Threshold Converged? Maximum Force 0.002269 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.076612 0.001800 NO RMS Displacement 0.014378 0.001200 NO Predicted change in Energy=-3.904124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.120681 -0.808430 0.230185 2 6 0 -3.125607 0.624772 0.228630 3 6 0 -1.951906 1.277980 -0.036209 4 6 0 -0.622799 0.688826 0.354262 5 6 0 -0.618371 -0.854340 0.357078 6 6 0 -1.942407 -1.453319 -0.035418 7 1 0 -4.070232 -1.332888 0.262232 8 1 0 -4.078973 1.142796 0.259706 9 1 0 -1.930024 2.352004 -0.231183 10 1 0 0.182636 1.046062 -0.321957 11 1 0 0.192186 -1.208705 -0.314017 12 1 0 -1.911985 -2.527630 -0.227471 13 1 0 -0.369343 -1.226824 1.371945 14 1 0 -0.371899 1.066116 1.366489 15 6 0 -1.850986 0.600994 -2.137195 16 6 0 -1.852261 -0.777334 -2.132031 17 6 0 0.275737 -0.091973 -2.677585 18 8 0 -0.581177 1.071868 -2.532001 19 1 0 -2.605397 1.351170 -2.267575 20 1 0 -2.608490 -1.526275 -2.259575 21 1 0 0.681129 -0.094743 -3.697576 22 8 0 -0.583740 -1.253187 -2.525614 23 1 0 1.014808 -0.090960 -1.859872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433212 0.000000 3 C 2.406264 1.369085 0.000000 4 C 2.914891 2.506778 1.505356 0.000000 5 C 2.505946 2.913847 2.545541 1.543175 0.000000 6 C 1.369217 2.405857 2.731315 2.545978 1.505291 7 H 1.085232 2.173908 3.375352 3.997574 3.486166 8 H 2.174047 1.085460 2.151803 3.487144 3.996724 9 H 3.408646 2.150389 1.091797 2.194936 3.513848 10 H 3.828304 3.380104 2.166035 1.110682 2.171227 11 H 3.381045 3.829341 3.295134 2.170580 1.110380 12 H 2.150824 3.408599 3.810622 3.513688 2.194319 13 H 3.008078 3.511775 3.280464 2.183950 1.109376 14 H 3.515809 3.012045 2.123410 1.109009 2.183531 15 C 3.033659 2.687444 2.209670 2.779122 3.139862 16 C 2.681403 3.026555 2.937127 3.137333 2.779223 17 C 4.528145 4.530889 3.716993 3.257163 3.254199 18 O 4.196936 3.780887 2.854883 2.911866 3.472526 19 H 3.341885 2.651285 2.326242 3.353121 3.962493 20 H 2.641314 3.329501 3.638448 3.960024 3.355435 21 H 5.512751 5.515799 4.714112 4.328002 4.325033 22 O 3.772042 4.192097 3.804711 3.473705 2.910359 23 H 4.688856 4.692244 3.741809 2.862204 2.857427 6 7 8 9 10 6 C 0.000000 7 H 2.151915 0.000000 8 H 3.375178 2.475700 0.000000 9 H 3.810375 4.289798 2.514187 0.000000 10 H 3.293147 4.907909 4.302210 2.485369 0.000000 11 H 2.166550 4.302987 4.909330 4.145996 2.254801 12 H 1.091767 2.515005 4.290129 4.879668 4.143385 13 H 2.122852 3.865138 4.540213 4.220634 2.887906 14 H 3.283198 4.544477 3.869528 2.575620 1.777290 15 C 2.940413 3.797657 3.317019 2.589433 2.762027 16 C 2.204738 3.310670 3.790192 3.662243 3.277491 17 C 3.708702 5.391646 5.395910 4.101620 2.617781 18 O 3.802952 5.075834 4.475851 2.958360 2.338454 19 H 3.645167 3.968606 2.932916 2.367422 3.413451 20 H 2.322900 2.921232 3.953864 4.428965 4.261651 21 H 4.705324 6.307814 6.312699 4.982025 3.597880 22 O 2.843784 4.464758 5.071036 4.480435 3.275666 23 H 3.732262 5.648305 5.653439 4.158453 2.085788 11 12 13 14 15 11 H 0.000000 12 H 2.484872 0.000000 13 H 1.777107 2.574873 0.000000 14 H 2.883938 4.222273 2.292948 0.000000 15 C 3.282307 3.665931 4.224956 3.831428 0.000000 16 C 2.769661 2.587364 3.831310 4.222490 1.378338 17 C 2.615440 4.089207 4.254728 4.256188 2.301125 18 O 3.273921 4.476415 4.535378 3.904107 1.410677 19 H 4.265656 4.437109 4.989198 4.275066 1.071867 20 H 3.424884 2.370079 4.276843 4.987100 2.261429 21 H 3.595616 4.968381 5.299543 5.301058 3.054578 22 O 2.344185 2.944469 3.903541 4.535693 2.279203 23 H 2.077434 4.143454 3.694686 3.697456 2.961162 16 17 18 19 20 16 C 0.000000 17 C 2.301244 0.000000 18 O 2.279294 1.452592 0.000000 19 H 2.261883 3.248338 2.060436 0.000000 20 H 1.071944 3.248188 3.306745 2.877458 0.000000 21 H 3.055311 1.097603 2.076768 3.864818 3.865065 22 O 1.410847 1.452658 2.325066 3.307017 2.060332 23 H 2.960619 1.102217 2.085927 3.918143 3.917676 21 22 23 21 H 0.000000 22 O 2.077350 0.000000 23 H 1.867756 2.085507 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021884 0.720427 -0.679196 2 6 0 2.024375 -0.712779 -0.682531 3 6 0 1.125580 -1.365663 0.117659 4 6 0 0.667994 -0.775356 1.424659 5 6 0 0.666751 0.767814 1.428205 6 6 0 1.119004 1.365640 0.122842 7 1 0 2.600956 1.244414 -1.432749 8 1 0 2.605523 -1.231275 -1.438607 9 1 0 0.955044 -2.439896 0.022999 10 1 0 -0.350683 -1.132933 1.685522 11 1 0 -0.351185 1.121846 1.695434 12 1 0 0.944542 2.439747 0.034465 13 1 0 1.346133 1.141589 2.221582 14 1 0 1.344601 -1.151357 2.218843 15 6 0 -0.641016 -0.691019 -1.025422 16 6 0 -0.636926 0.687312 -1.024962 17 6 0 -2.319941 0.002464 0.387188 18 8 0 -1.701547 -1.161667 -0.223067 19 1 0 -0.306873 -1.441746 -1.713649 20 1 0 -0.300342 1.435705 -1.714659 21 1 0 -3.385082 0.004286 0.122226 22 8 0 -1.696296 1.163393 -0.223980 23 1 0 -2.086120 0.002777 1.464318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8915183 1.1031567 1.0274170 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7946969402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001979 -0.002858 0.000578 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.769702547905E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 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 0.000032453 0.001848446 -0.000263799 2 6 0.000054022 -0.001688358 -0.000153217 3 6 -0.000773837 0.006863047 0.018861583 4 6 0.000249714 -0.002271352 -0.000421505 5 6 0.000450504 0.002329505 -0.000253455 6 6 -0.000730478 -0.006786465 0.019229691 7 1 0.000110378 -0.000218095 0.000043704 8 1 0.000195140 0.000159969 0.000024554 9 1 -0.000225842 -0.000670903 0.000026460 10 1 -0.001205933 0.002969849 0.001452586 11 1 -0.001161721 -0.003043632 0.001349207 12 1 -0.000289485 0.000641232 -0.000097886 13 1 0.000285242 -0.000158805 0.000106163 14 1 0.000296076 0.000249228 0.000208013 15 6 -0.000202263 -0.006277206 -0.018551856 16 6 -0.000031163 0.006049945 -0.019088105 17 6 0.001327756 -0.000047844 -0.002197552 18 8 0.000957881 0.001203717 0.000650066 19 1 0.000102658 -0.000192297 0.000077421 20 1 0.000043094 0.000189906 -0.000064956 21 1 -0.000051818 -0.000040585 0.000130746 22 8 0.001058657 -0.001130044 0.000510095 23 1 -0.000491034 0.000020743 -0.001577958 ------------------------------------------------------------------- Cartesian Forces: Max 0.019229691 RMS 0.004909342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017735429 RMS 0.002054000 Search for a local minimum. Step number 11 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 10 11 DE= -5.23D-04 DEPred=-3.90D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 3.5844D+00 9.4211D-01 Trust test= 1.34D+00 RLast= 3.14D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00366 0.01471 0.01585 0.01960 0.02092 Eigenvalues --- 0.02185 0.02369 0.02558 0.02629 0.02957 Eigenvalues --- 0.03125 0.03288 0.03395 0.03510 0.03776 Eigenvalues --- 0.04510 0.04568 0.05269 0.05402 0.05699 Eigenvalues --- 0.05802 0.06393 0.06758 0.07486 0.09047 Eigenvalues --- 0.09436 0.09859 0.12243 0.13830 0.14571 Eigenvalues --- 0.14855 0.15025 0.15652 0.15861 0.16174 Eigenvalues --- 0.16831 0.20182 0.21182 0.22096 0.23014 Eigenvalues --- 0.25574 0.28427 0.29397 0.29909 0.31292 Eigenvalues --- 0.32464 0.32536 0.33973 0.34972 0.35002 Eigenvalues --- 0.35069 0.35181 0.36090 0.37020 0.37444 Eigenvalues --- 0.37518 0.40949 0.45670 0.52074 0.52085 Eigenvalues --- 0.578061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-9.19189717D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55386 -0.57975 0.02589 Iteration 1 RMS(Cart)= 0.01062934 RMS(Int)= 0.00033874 Iteration 2 RMS(Cart)= 0.00018201 RMS(Int)= 0.00026282 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026282 Iteration 1 RMS(Cart)= 0.00003933 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70838 -0.00155 0.00016 -0.00604 -0.00579 2.70258 R2 2.58745 -0.00013 0.00262 -0.00144 0.00122 2.58867 R3 2.05079 0.00001 -0.00059 -0.00012 -0.00071 2.05008 R4 2.58720 -0.00025 0.00289 -0.00192 0.00102 2.58821 R5 2.05122 -0.00009 -0.00058 -0.00050 -0.00108 2.05014 R6 2.84471 -0.00025 -0.00008 -0.00179 -0.00193 2.84278 R7 2.06320 -0.00067 0.00052 -0.00231 -0.00179 2.06141 R8 4.17567 0.01773 0.00000 0.00000 0.00000 4.17567 R9 2.91618 0.00010 0.00110 -0.00447 -0.00354 2.91264 R10 2.09889 0.00095 0.00152 -0.00456 -0.00294 2.09595 R11 2.09572 0.00034 0.00026 0.00120 0.00146 2.09719 R12 2.84459 -0.00014 -0.00037 -0.00098 -0.00141 2.84317 R13 2.09831 0.00131 0.00087 -0.00358 -0.00261 2.09571 R14 2.09642 0.00021 0.00006 0.00097 0.00103 2.09745 R15 2.06314 -0.00062 0.00060 -0.00212 -0.00152 2.06162 R16 4.16635 0.01774 0.00000 0.00000 0.00000 4.16635 R17 4.41904 0.00260 0.04470 0.01656 0.06182 4.48086 R18 3.94157 0.00141 0.05457 0.03791 0.09288 4.03445 R19 4.42987 0.00273 0.04482 0.01695 0.06233 4.49220 R20 3.92578 0.00143 0.05394 0.03908 0.09342 4.01920 R21 2.60468 -0.00019 0.00067 -0.00049 0.00017 2.60485 R22 2.66579 0.00057 0.00082 0.00163 0.00239 2.66818 R23 2.02554 -0.00022 -0.00036 -0.00064 -0.00099 2.02454 R24 2.02568 -0.00016 -0.00065 -0.00042 -0.00107 2.02461 R25 2.66611 0.00029 0.00078 0.00135 0.00207 2.66819 R26 2.74500 0.00043 0.00060 -0.00028 -0.00040 2.74460 R27 2.07417 -0.00014 0.00164 -0.00168 -0.00004 2.07413 R28 2.74513 0.00023 0.00058 -0.00032 -0.00047 2.74465 R29 2.08289 -0.00196 0.00193 -0.00483 -0.00377 2.07912 A1 2.06432 0.00020 0.00018 -0.00028 -0.00009 2.06424 A2 2.07178 0.00014 -0.00024 0.00238 0.00213 2.07391 A3 2.13066 -0.00033 0.00026 -0.00216 -0.00191 2.12875 A4 2.06505 0.00019 0.00012 -0.00067 -0.00055 2.06450 A5 2.07171 0.00014 -0.00023 0.00224 0.00200 2.07371 A6 2.13034 -0.00033 0.00074 -0.00237 -0.00164 2.12870 A7 2.11766 0.00001 -0.00106 -0.00121 -0.00237 2.11529 A8 2.11890 -0.00023 -0.00027 -0.00143 -0.00164 2.11726 A9 1.99723 0.00023 0.00160 0.00175 0.00340 2.00063 A10 1.97619 -0.00005 0.00044 -0.00057 -0.00006 1.97613 A11 1.93528 0.00103 0.00986 -0.00627 0.00391 1.93919 A12 1.87901 -0.00074 -0.00236 0.00035 -0.00211 1.87689 A13 1.89723 -0.00015 0.00092 0.00942 0.00985 1.90708 A14 1.91547 0.00046 0.00101 -0.00014 0.00088 1.91634 A15 1.85690 -0.00058 -0.01061 -0.00309 -0.01365 1.84325 A16 1.97677 -0.00025 0.00052 -0.00105 -0.00045 1.97632 A17 1.89666 -0.00018 0.00203 0.00987 0.01145 1.90811 A18 1.91566 0.00045 0.00120 -0.00065 0.00055 1.91622 A19 1.93639 0.00122 0.00805 -0.00581 0.00255 1.93894 A20 1.87798 -0.00069 -0.00214 0.00054 -0.00171 1.87627 A21 1.85655 -0.00057 -0.01040 -0.00322 -0.01359 1.84296 A22 2.11640 0.00005 -0.00147 -0.00065 -0.00223 2.11417 A23 2.11948 -0.00028 -0.00063 -0.00159 -0.00216 2.11732 A24 1.99645 0.00027 0.00193 0.00238 0.00436 2.00080 A25 1.91993 0.00218 -0.01992 -0.00161 -0.02172 1.89821 A26 2.16869 0.00079 -0.00477 -0.00915 -0.01498 2.15371 A27 0.97580 -0.00094 -0.01203 -0.00892 -0.02079 0.95500 A28 1.91201 0.00229 -0.01997 0.00098 -0.01920 1.89280 A29 2.17375 0.00066 -0.00494 -0.01026 -0.01618 2.15757 A30 0.97550 -0.00097 -0.01196 -0.00917 -0.02098 0.95453 A31 1.91312 0.00012 0.00023 0.00020 0.00026 1.91338 A32 2.34574 0.00008 -0.00095 -0.00081 -0.00162 2.34412 A33 1.94538 -0.00006 0.00056 0.00014 0.00077 1.94616 A34 2.34462 0.00003 -0.00134 -0.00082 -0.00201 2.34261 A35 1.91283 0.00030 0.00073 0.00017 0.00070 1.91353 A36 1.94493 -0.00013 -0.00019 0.00059 0.00047 1.94540 A37 1.88919 0.00027 0.00226 0.00172 0.00401 1.89320 A38 1.85558 0.00038 0.00163 0.00116 0.00292 1.85850 A39 1.89702 -0.00027 0.00018 -0.00395 -0.00387 1.89315 A40 1.88991 0.00011 0.00213 0.00146 0.00362 1.89353 A41 2.02836 -0.00026 -0.00582 0.00365 -0.00214 2.02622 A42 1.89637 -0.00016 0.00024 -0.00416 -0.00405 1.89231 A43 1.59663 0.00127 0.00335 -0.00264 0.00080 1.59743 A44 1.46378 -0.00007 0.00643 0.00978 0.01608 1.47987 A45 1.86672 -0.00034 -0.00005 -0.00037 -0.00049 1.86623 A46 1.59882 0.00117 0.00330 -0.00440 -0.00101 1.59781 A47 1.45825 -0.00013 0.00634 0.00954 0.01575 1.47400 A48 1.86664 -0.00026 -0.00038 -0.00016 -0.00058 1.86605 A49 1.14467 -0.00041 -0.01582 -0.00315 -0.01885 1.12582 A50 1.85458 0.00136 0.00129 0.00374 0.00502 1.85960 A51 1.86088 0.00129 0.00157 0.00296 0.00454 1.86542 D1 -0.00174 0.00001 -0.00163 0.00281 0.00118 -0.00055 D2 2.95215 0.00003 0.00202 -0.00209 -0.00008 2.95207 D3 -2.95372 -0.00001 -0.00275 0.00337 0.00062 -2.95310 D4 0.00016 0.00001 0.00090 -0.00153 -0.00063 -0.00048 D5 0.55341 -0.00011 0.00245 0.00236 0.00481 0.55822 D6 -2.94435 0.00010 0.00229 0.00329 0.00559 -2.93877 D7 -2.78454 -0.00003 0.00355 0.00231 0.00586 -2.77869 D8 0.00089 0.00017 0.00339 0.00324 0.00663 0.00752 D9 -0.54919 0.00009 0.00024 -0.00711 -0.00686 -0.55605 D10 2.94339 0.00001 -0.00101 -0.00441 -0.00542 2.93796 D11 2.78677 0.00001 -0.00342 -0.00256 -0.00598 2.78079 D12 -0.00385 -0.00008 -0.00467 0.00014 -0.00454 -0.00839 D13 0.52280 -0.00014 0.00038 0.00582 0.00621 0.52901 D14 2.66073 0.00040 0.00918 0.01301 0.02209 2.68282 D15 -1.59778 -0.00017 0.00047 0.00612 0.00662 -1.59116 D16 -2.94697 -0.00014 0.00124 0.00274 0.00400 -2.94297 D17 -0.80904 0.00040 0.01004 0.00993 0.01988 -0.78916 D18 1.21564 -0.00017 0.00133 0.00304 0.00441 1.22005 D19 0.00325 -0.00006 0.00042 -0.00081 -0.00038 0.00286 D20 2.16361 0.00120 0.01260 -0.00170 0.01122 2.17483 D21 -2.09592 0.00066 0.00196 -0.00034 0.00170 -2.09422 D22 -2.15570 -0.00124 -0.01321 0.00069 -0.01282 -2.16851 D23 0.00467 0.00003 -0.00103 -0.00020 -0.00122 0.00345 D24 2.02832 -0.00052 -0.01167 0.00116 -0.01073 2.01759 D25 2.10320 -0.00072 -0.00158 -0.00084 -0.00250 2.10070 D26 -2.01962 0.00055 0.01060 -0.00173 0.00910 -2.01052 D27 0.00403 0.00000 -0.00004 -0.00037 -0.00042 0.00362 D28 -0.72043 -0.00121 -0.00072 -0.00943 -0.00973 -0.73015 D29 -1.79767 -0.00137 0.02582 0.00274 0.02812 -1.76955 D30 1.46273 -0.00069 0.00705 -0.00779 -0.00004 1.46269 D31 0.38549 -0.00084 0.03359 0.00437 0.03780 0.42329 D32 -2.75875 -0.00053 0.00294 -0.00479 -0.00141 -2.76016 D33 2.44720 -0.00069 0.02948 0.00738 0.03643 2.48363 D34 -0.52888 0.00025 -0.00185 -0.00300 -0.00487 -0.53375 D35 2.94547 0.00016 -0.00127 -0.00315 -0.00445 2.94102 D36 -2.66733 -0.00025 -0.01083 -0.01079 -0.02153 -2.68886 D37 0.80701 -0.00034 -0.01026 -0.01094 -0.02111 0.78590 D38 1.59159 0.00018 -0.00151 -0.00411 -0.00564 1.58595 D39 -1.21725 0.00009 -0.00093 -0.00426 -0.00522 -1.22247 D40 -1.46889 0.00064 -0.00540 0.00736 0.00121 -1.46768 D41 -0.39643 0.00083 -0.03213 -0.00350 -0.03550 -0.43193 D42 0.71537 0.00103 0.00205 0.00903 0.01061 0.72598 D43 1.78782 0.00122 -0.02469 -0.00183 -0.02609 1.76173 D44 2.75284 0.00052 -0.00222 0.00479 0.00212 2.75496 D45 -2.45789 0.00071 -0.02896 -0.00607 -0.03459 -2.49248 D46 0.00433 -0.00039 -0.00062 0.00923 0.00816 0.01249 D47 -1.86134 0.00008 -0.00013 0.00938 0.00877 -1.85257 D48 2.07231 -0.00073 0.00365 -0.00133 0.00234 2.07466 D49 0.20664 -0.00025 0.00415 -0.00118 0.00296 0.20960 D50 -0.44109 0.00098 -0.03587 -0.00288 -0.03809 -0.47918 D51 1.32578 0.00178 -0.03790 -0.00173 -0.03901 1.28677 D52 -2.05072 -0.00088 -0.00384 -0.00077 -0.00461 -2.05533 D53 -0.28385 -0.00008 -0.00587 0.00037 -0.00552 -0.28937 D54 0.00639 0.00003 0.00145 -0.01394 -0.01206 -0.00566 D55 1.87178 -0.00036 0.00063 -0.01367 -0.01259 1.85919 D56 -2.07225 0.00058 -0.00298 -0.00070 -0.00367 -2.07593 D57 -0.20687 0.00019 -0.00379 -0.00043 -0.00421 -0.21108 D58 0.44661 -0.00102 0.03508 0.00214 0.03653 0.48313 D59 -1.31066 -0.00194 0.03771 -0.00016 0.03689 -1.27377 D60 2.04181 0.00105 0.00279 0.00412 0.00690 2.04870 D61 0.28454 0.00014 0.00542 0.00182 0.00726 0.29180 D62 -2.67048 -0.00042 0.00093 0.00119 0.00202 -2.66846 D63 -0.00176 0.00012 -0.00119 0.00124 0.00004 -0.00173 D64 0.00348 -0.00004 0.00073 0.00000 0.00074 0.00422 D65 2.67220 0.00050 -0.00139 0.00006 -0.00125 2.67095 D66 -1.54643 0.00041 0.00142 -0.00627 -0.00461 -1.55103 D67 -0.07964 0.00073 0.00917 0.00315 0.01245 -0.06719 D68 1.94853 0.00010 0.00199 -0.00509 -0.00297 1.94556 D69 -2.86787 0.00042 0.00974 0.00433 0.01409 -2.85378 D70 1.54409 -0.00069 0.00035 0.00353 0.00365 1.54774 D71 0.08242 -0.00091 -0.00729 -0.00511 -0.01251 0.06991 D72 -1.95503 -0.00027 -0.00166 0.00319 0.00139 -1.95364 D73 2.86649 -0.00049 -0.00929 -0.00545 -0.01477 2.85172 D74 -2.56382 0.00056 -0.00331 -0.00270 -0.00599 -2.56981 D75 2.15416 -0.00079 -0.00881 -0.00295 -0.01178 2.14237 D76 1.69221 0.00011 -0.00769 -0.00583 -0.01369 1.67852 D77 0.12700 -0.00124 -0.01320 -0.00607 -0.01948 0.10752 D78 -0.34633 0.00023 -0.00893 0.00039 -0.00856 -0.35489 D79 -1.91153 -0.00112 -0.01443 0.00014 -0.01435 -1.92588 D80 -1.69385 0.00008 0.00707 0.00848 0.01571 -1.67815 D81 -0.12803 0.00131 0.01253 0.00679 0.01951 -0.10852 D82 2.56266 -0.00047 0.00259 0.00517 0.00775 2.57041 D83 -2.15470 0.00075 0.00805 0.00348 0.01155 -2.14315 D84 0.34512 -0.00012 0.00827 0.00241 0.01070 0.35582 D85 1.91094 0.00111 0.01373 0.00072 0.01451 1.92545 D86 0.40514 -0.00001 0.00949 -0.00206 0.00740 0.41255 D87 1.60523 0.00009 -0.00672 -0.00405 -0.01070 1.59453 D88 2.54040 -0.00006 0.00848 -0.00032 0.00811 2.54851 D89 -2.54270 0.00004 -0.00774 -0.00231 -0.00999 -2.55269 D90 -1.60710 -0.00022 0.00733 0.00089 0.00816 -1.59894 D91 -0.40702 -0.00013 -0.00888 -0.00109 -0.00994 -0.41696 Item Value Threshold Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.058097 0.001800 NO RMS Displacement 0.010654 0.001200 NO Predicted change in Energy=-1.999228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118688 -0.805886 0.227095 2 6 0 -3.123283 0.624252 0.226313 3 6 0 -1.948198 1.276939 -0.036441 4 6 0 -0.623270 0.688258 0.364851 5 6 0 -0.618795 -0.853035 0.367430 6 6 0 -1.939203 -1.451090 -0.035687 7 1 0 -4.066977 -1.331993 0.256675 8 1 0 -4.075081 1.144108 0.254875 9 1 0 -1.927591 2.349280 -0.235483 10 1 0 0.192120 1.055523 -0.291213 11 1 0 0.200592 -1.218776 -0.284276 12 1 0 -1.911380 -2.523714 -0.232932 13 1 0 -0.379967 -1.226454 1.384999 14 1 0 -0.382988 1.066553 1.380123 15 6 0 -1.851825 0.599160 -2.137385 16 6 0 -1.851754 -0.779262 -2.133750 17 6 0 0.271282 -0.091628 -2.696248 18 8 0 -0.581624 1.072483 -2.532524 19 1 0 -2.607683 1.347134 -2.267720 20 1 0 -2.608127 -1.526863 -2.263528 21 1 0 0.664550 -0.093262 -3.720953 22 8 0 -0.582254 -1.254746 -2.528556 23 1 0 1.020364 -0.091003 -1.890415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430146 0.000000 3 C 2.403676 1.369623 0.000000 4 C 2.911796 2.504667 1.504332 0.000000 5 C 2.504273 2.911143 2.543072 1.541302 0.000000 6 C 1.369864 2.403692 2.728045 2.543408 1.504543 7 H 1.084857 2.172181 3.373673 3.994025 3.483048 8 H 2.172081 1.084890 2.150846 3.483518 3.993390 9 H 3.404080 2.149106 1.090851 2.195598 3.511591 10 H 3.833397 3.383153 2.166771 1.109128 2.175772 11 H 3.383726 3.834789 3.302623 2.176441 1.109001 12 H 2.149453 3.404306 3.805907 3.511885 2.195991 13 H 3.003034 3.506202 3.278234 2.183122 1.109922 14 H 3.509922 3.006015 2.121508 1.109783 2.183110 15 C 3.028178 2.684084 2.209670 2.788991 3.146956 16 C 2.679444 3.025977 2.938703 3.147348 2.789540 17 C 4.532989 4.536179 3.724734 3.283104 3.279954 18 O 4.192906 3.777847 2.853026 2.923037 3.481196 19 H 3.334775 2.647377 2.327758 3.361910 3.967421 20 H 2.642665 3.330463 3.640979 3.969231 3.366515 21 H 5.514327 5.517555 4.720120 4.354658 4.351907 22 O 3.772080 4.192466 3.806031 3.485506 2.923943 23 H 4.703899 4.707648 3.757772 2.897414 2.892300 6 7 8 9 10 6 C 0.000000 7 H 2.151066 0.000000 8 H 3.373642 2.476115 0.000000 9 H 3.805636 4.286136 2.510897 0.000000 10 H 3.300142 4.913280 4.302913 2.483966 0.000000 11 H 2.166677 4.303207 4.914803 4.154825 2.274325 12 H 1.090963 2.511277 4.286313 4.873021 4.151992 13 H 2.121326 3.857240 4.533279 4.219831 2.888665 14 H 3.280983 4.537282 3.860537 2.577086 1.767551 15 C 2.937396 3.790484 3.311003 2.585709 2.791832 16 C 2.204738 3.305579 3.787884 3.660184 3.307386 17 C 3.716579 5.392471 5.396947 4.104685 2.665786 18 O 3.800741 5.070386 4.469783 2.952666 2.371168 19 H 3.641277 3.959776 2.925399 2.365757 3.439551 20 H 2.327332 2.918499 3.953276 4.427254 4.289537 21 H 4.712155 6.304230 6.308913 4.983342 3.647740 22 O 2.845041 4.461701 5.069697 4.478517 3.307975 23 H 3.748185 5.659602 5.664921 4.169439 2.134937 11 12 13 14 15 11 H 0.000000 12 H 2.483128 0.000000 13 H 1.767367 2.577947 0.000000 14 H 2.886783 4.222314 2.293014 0.000000 15 C 3.309278 3.658255 4.231598 3.840417 0.000000 16 C 2.797473 2.580654 3.840278 4.232211 1.378427 17 C 2.663281 4.092307 4.285852 4.287919 2.301543 18 O 3.303989 4.470906 4.546730 3.917690 1.411942 19 H 4.290029 4.428167 4.992837 4.281910 1.071341 20 H 3.449820 2.366957 4.285638 4.995322 2.260062 21 H 3.645927 4.970795 5.333468 5.335117 3.052749 22 O 2.377170 2.940535 3.918882 4.550375 2.280744 23 H 2.126872 4.154571 3.738785 3.742427 2.964252 16 17 18 19 20 16 C 0.000000 17 C 2.301418 0.000000 18 O 2.280616 1.452380 0.000000 19 H 2.260738 3.246861 2.061667 0.000000 20 H 1.071377 3.246250 3.306913 2.873999 0.000000 21 H 3.053129 1.097580 2.079488 3.859291 3.858720 22 O 1.411945 1.452407 2.327232 3.307593 2.061177 23 H 2.963441 1.100223 2.081434 3.920883 3.920059 21 22 23 21 H 0.000000 22 O 2.079753 0.000000 23 H 1.864799 2.080843 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014132 0.722006 -0.689239 2 6 0 2.018576 -0.708116 -0.696041 3 6 0 1.126155 -1.363785 0.109906 4 6 0 0.686959 -0.778237 1.424156 5 6 0 0.683862 0.763042 1.432100 6 6 0 1.116943 1.364214 0.122641 7 1 0 2.585406 1.250457 -1.445083 8 1 0 2.592822 -1.225617 -1.457238 9 1 0 0.953628 -2.436240 0.009745 10 1 0 -0.319054 -1.147728 1.709776 11 1 0 -0.322148 1.126545 1.724834 12 1 0 0.938073 2.436700 0.033306 13 1 0 1.375642 1.136211 2.215753 14 1 0 1.377300 -1.156782 2.206301 15 6 0 -0.645265 -0.686948 -1.024377 16 6 0 -0.644679 0.691471 -1.019714 17 6 0 -2.329492 -0.001580 0.386562 18 8 0 -1.700998 -1.163531 -0.216988 19 1 0 -0.313544 -1.433100 -1.717911 20 1 0 -0.314742 1.440890 -1.710628 21 1 0 -3.393028 -0.001258 0.115319 22 8 0 -1.701345 1.163693 -0.210979 23 1 0 -2.104756 -0.003781 1.463586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8895521 1.0999348 1.0256541 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5708169728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001505 -0.002732 -0.000514 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.797099236536E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9998 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 -0.000028377 -0.000072439 -0.000028044 2 6 -0.000056672 0.000035491 -0.000098519 3 6 -0.001218768 0.006833994 0.018264690 4 6 0.001080172 -0.001251117 0.000096980 5 6 0.000987242 0.001091905 0.000178819 6 6 -0.001271321 -0.006718471 0.018465885 7 1 -0.000200381 -0.000296042 -0.000000025 8 1 -0.000200245 0.000300709 0.000019193 9 1 0.000018455 -0.000199257 0.000028584 10 1 -0.001141074 0.002223839 -0.000000527 11 1 -0.001094838 -0.002135037 -0.000023597 12 1 0.000032733 0.000243555 0.000031034 13 1 -0.000013819 0.000098321 0.000493754 14 1 -0.000008330 -0.000077574 0.000526308 15 6 0.001017821 -0.005971029 -0.018321006 16 6 0.000941345 0.005904237 -0.018600323 17 6 0.001555769 -0.000044748 -0.000980645 18 8 -0.000186386 0.000669034 0.000400746 19 1 0.000018031 0.000051888 0.000064400 20 1 -0.000062281 -0.000096549 0.000038233 21 1 -0.000469553 -0.000015022 0.000071819 22 8 -0.000059902 -0.000617185 0.000324246 23 1 0.000360378 0.000041496 -0.000952004 ------------------------------------------------------------------- Cartesian Forces: Max 0.018600323 RMS 0.004735410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017364932 RMS 0.001991708 Search for a local minimum. Step number 12 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 10 11 12 DE= -2.74D-04 DEPred=-2.00D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 3.5844D+00 6.6062D-01 Trust test= 1.37D+00 RLast= 2.20D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00368 0.01469 0.01583 0.01952 0.02086 Eigenvalues --- 0.02168 0.02211 0.02486 0.02565 0.02631 Eigenvalues --- 0.03007 0.03132 0.03278 0.03500 0.03786 Eigenvalues --- 0.04497 0.04536 0.05194 0.05322 0.05818 Eigenvalues --- 0.06068 0.06520 0.06843 0.07500 0.09117 Eigenvalues --- 0.09469 0.09840 0.12134 0.13825 0.14571 Eigenvalues --- 0.14856 0.15049 0.15652 0.15863 0.16202 Eigenvalues --- 0.16852 0.20159 0.21211 0.22262 0.23039 Eigenvalues --- 0.25299 0.28486 0.29438 0.29857 0.31338 Eigenvalues --- 0.32531 0.32545 0.33990 0.34934 0.34975 Eigenvalues --- 0.35070 0.35151 0.36641 0.37348 0.37485 Eigenvalues --- 0.38080 0.40960 0.46056 0.52049 0.52143 Eigenvalues --- 0.577741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.89512264D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57199 -0.29877 -0.45646 0.18324 Iteration 1 RMS(Cart)= 0.00804127 RMS(Int)= 0.00023428 Iteration 2 RMS(Cart)= 0.00007576 RMS(Int)= 0.00021999 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021999 Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70258 0.00063 -0.00349 0.00292 -0.00063 2.70195 R2 2.58867 0.00031 0.00211 -0.00026 0.00181 2.59048 R3 2.05008 0.00032 -0.00004 0.00072 0.00068 2.05076 R4 2.58821 0.00036 0.00226 -0.00032 0.00193 2.59014 R5 2.05014 0.00032 -0.00035 0.00088 0.00053 2.05067 R6 2.84278 0.00054 0.00037 0.00142 0.00179 2.84457 R7 2.06141 -0.00020 -0.00176 0.00040 -0.00136 2.06005 R8 4.17567 0.01728 0.00000 0.00000 0.00000 4.17567 R9 2.91264 0.00065 -0.00124 0.00078 -0.00014 2.91249 R10 2.09595 0.00151 -0.00155 0.00233 0.00102 2.09696 R11 2.09719 0.00045 0.00094 0.00151 0.00245 2.09964 R12 2.84317 0.00054 0.00070 0.00124 0.00193 2.84510 R13 2.09571 0.00165 -0.00113 0.00196 0.00098 2.09669 R14 2.09745 0.00042 0.00040 0.00170 0.00210 2.09955 R15 2.06162 -0.00024 -0.00151 0.00014 -0.00137 2.06025 R16 4.16635 0.01736 0.00000 0.00000 0.00000 4.16635 R17 4.48086 0.00225 0.03116 0.00323 0.03468 4.51554 R18 4.03445 0.00109 0.05462 0.02193 0.07660 4.11105 R19 4.49220 0.00230 0.03158 0.00268 0.03469 4.52689 R20 4.01920 0.00115 0.05517 0.02238 0.07754 4.09674 R21 2.60485 -0.00011 0.00022 0.00021 0.00033 2.60518 R22 2.66818 -0.00059 0.00291 -0.00189 0.00096 2.66914 R23 2.02454 0.00002 -0.00084 0.00027 -0.00057 2.02397 R24 2.02461 0.00011 -0.00104 0.00066 -0.00038 2.02422 R25 2.66819 -0.00061 0.00255 -0.00138 0.00108 2.66927 R26 2.74460 0.00019 0.00181 0.00058 0.00217 2.74677 R27 2.07413 -0.00024 0.00033 -0.00140 -0.00106 2.07306 R28 2.74465 0.00010 0.00155 0.00087 0.00212 2.74677 R29 2.07912 -0.00162 -0.00196 0.00158 -0.00085 2.07827 A1 2.06424 0.00004 0.00062 -0.00026 0.00043 2.06467 A2 2.07391 0.00016 0.00179 0.00093 0.00270 2.07661 A3 2.12875 -0.00019 -0.00186 -0.00067 -0.00257 2.12618 A4 2.06450 0.00007 0.00042 -0.00020 0.00030 2.06480 A5 2.07371 0.00015 0.00168 0.00100 0.00265 2.07636 A6 2.12870 -0.00020 -0.00137 -0.00092 -0.00233 2.12637 A7 2.11529 -0.00004 -0.00035 0.00013 -0.00010 2.11519 A8 2.11726 0.00002 -0.00109 0.00006 -0.00109 2.11617 A9 2.00063 0.00003 0.00238 -0.00069 0.00168 2.00231 A10 1.97613 0.00005 0.00046 -0.00007 0.00037 1.97650 A11 1.93919 0.00104 0.00111 -0.00490 -0.00413 1.93507 A12 1.87689 -0.00080 -0.00154 -0.00067 -0.00227 1.87462 A13 1.90708 -0.00038 0.00739 0.00817 0.01612 1.92320 A14 1.91634 0.00031 0.00079 -0.00361 -0.00289 1.91345 A15 1.84325 -0.00023 -0.00909 0.00091 -0.00836 1.83489 A16 1.97632 0.00001 0.00021 -0.00002 0.00020 1.97652 A17 1.90811 -0.00049 0.00923 0.00631 0.01597 1.92408 A18 1.91622 0.00032 0.00021 -0.00303 -0.00288 1.91334 A19 1.93894 0.00117 0.00039 -0.00453 -0.00443 1.93451 A20 1.87627 -0.00081 -0.00155 -0.00022 -0.00187 1.87440 A21 1.84296 -0.00021 -0.00937 0.00140 -0.00812 1.83485 A22 2.11417 0.00002 -0.00030 0.00009 -0.00008 2.11409 A23 2.11732 0.00003 -0.00169 0.00025 -0.00148 2.11585 A24 2.00080 -0.00002 0.00341 -0.00152 0.00190 2.00271 A25 1.89821 0.00214 -0.01154 -0.00006 -0.01204 1.88617 A26 2.15371 0.00107 -0.01272 -0.00743 -0.01917 2.13454 A27 0.95500 -0.00074 -0.01114 -0.00193 -0.01334 0.94166 A28 1.89280 0.00219 -0.00871 -0.00072 -0.01000 1.88281 A29 2.15757 0.00105 -0.01417 -0.00618 -0.01923 2.13834 A30 0.95453 -0.00076 -0.01145 -0.00160 -0.01337 0.94116 A31 1.91338 0.00023 0.00025 0.00054 0.00075 1.91413 A32 2.34412 0.00010 -0.00150 0.00048 -0.00101 2.34311 A33 1.94616 -0.00019 0.00105 -0.00117 -0.00011 1.94605 A34 2.34261 0.00011 -0.00193 0.00068 -0.00124 2.34137 A35 1.91353 0.00022 0.00121 -0.00059 0.00058 1.91412 A36 1.94540 -0.00017 0.00057 -0.00070 -0.00011 1.94529 A37 1.89320 0.00002 0.00416 -0.00288 0.00122 1.89442 A38 1.85850 0.00024 0.00186 -0.00133 0.00058 1.85908 A39 1.89315 -0.00006 -0.00423 0.00067 -0.00345 1.88970 A40 1.89353 -0.00003 0.00347 -0.00243 0.00102 1.89456 A41 2.02622 -0.00012 -0.00047 0.00432 0.00381 2.03003 A42 1.89231 -0.00002 -0.00457 0.00121 -0.00339 1.88892 A43 1.59743 0.00108 -0.00087 -0.00153 -0.00229 1.59514 A44 1.47987 -0.00017 0.01115 0.00475 0.01609 1.49596 A45 1.86623 -0.00031 -0.00086 0.00058 -0.00023 1.86599 A46 1.59781 0.00103 -0.00291 -0.00126 -0.00399 1.59383 A47 1.47400 -0.00018 0.01086 0.00498 0.01599 1.48999 A48 1.86605 -0.00026 -0.00112 0.00089 -0.00019 1.86586 A49 1.12582 -0.00036 -0.00741 0.00212 -0.00530 1.12052 A50 1.85960 0.00101 0.00344 -0.00415 -0.00040 1.85920 A51 1.86542 0.00097 0.00288 -0.00426 -0.00104 1.86438 D1 -0.00055 -0.00002 -0.00045 0.00013 -0.00032 -0.00087 D2 2.95207 0.00008 0.00364 -0.00069 0.00301 2.95508 D3 -2.95310 -0.00007 -0.00345 0.00020 -0.00332 -2.95642 D4 -0.00048 0.00002 0.00063 -0.00062 0.00002 -0.00046 D5 0.55822 -0.00015 -0.00134 0.00037 -0.00105 0.55717 D6 -2.93877 -0.00008 0.00449 -0.00390 0.00049 -2.93827 D7 -2.77869 -0.00005 0.00219 0.00049 0.00265 -2.77603 D8 0.00752 0.00002 0.00801 -0.00379 0.00419 0.01171 D9 -0.55605 0.00018 0.00160 -0.00032 0.00137 -0.55467 D10 2.93796 0.00013 -0.00225 0.00152 -0.00062 2.93734 D11 2.78079 0.00004 -0.00296 0.00031 -0.00264 2.77815 D12 -0.00839 -0.00001 -0.00682 0.00215 -0.00463 -0.01302 D13 0.52901 -0.00016 -0.00095 0.00006 -0.00100 0.52801 D14 2.68282 0.00017 0.01007 0.00702 0.01739 2.70021 D15 -1.59116 -0.00001 -0.00117 0.00512 0.00398 -1.58718 D16 -2.94297 -0.00011 0.00203 -0.00154 0.00037 -2.94260 D17 -0.78916 0.00022 0.01305 0.00542 0.01876 -0.77040 D18 1.22005 0.00003 0.00181 0.00353 0.00535 1.22539 D19 0.00286 -0.00004 -0.00074 0.00044 -0.00032 0.00254 D20 2.17483 0.00112 0.00681 -0.00068 0.00631 2.18114 D21 -2.09422 0.00077 0.00095 0.00287 0.00395 -2.09027 D22 -2.16851 -0.00114 -0.00806 0.00067 -0.00758 -2.17609 D23 0.00345 0.00002 -0.00051 -0.00044 -0.00094 0.00251 D24 2.01759 -0.00033 -0.00637 0.00311 -0.00330 2.01428 D25 2.10070 -0.00081 -0.00184 -0.00302 -0.00500 2.09570 D26 -2.01052 0.00034 0.00571 -0.00413 0.00163 -2.00889 D27 0.00362 -0.00001 -0.00014 -0.00058 -0.00073 0.00288 D28 -0.73015 -0.00114 -0.00975 -0.00873 -0.01812 -0.74827 D29 -1.76955 -0.00147 0.01117 -0.00634 0.00441 -1.76514 D30 1.46269 -0.00061 -0.00303 -0.00636 -0.00879 1.45390 D31 0.42329 -0.00095 0.01789 -0.00397 0.01374 0.43703 D32 -2.76016 -0.00057 -0.00309 -0.00599 -0.00871 -2.76887 D33 2.48363 -0.00090 0.01783 -0.00360 0.01382 2.49745 D34 -0.53375 0.00018 0.00197 -0.00071 0.00137 -0.53238 D35 2.94102 0.00011 -0.00254 0.00298 0.00054 2.94156 D36 -2.68886 -0.00008 -0.01067 -0.00554 -0.01646 -2.70532 D37 0.78590 -0.00015 -0.01518 -0.00185 -0.01729 0.76862 D38 1.58595 0.00002 0.00128 -0.00470 -0.00342 1.58253 D39 -1.22247 -0.00006 -0.00323 -0.00101 -0.00424 -1.22671 D40 -1.46768 0.00058 0.00323 0.00679 0.00938 -1.45830 D41 -0.43193 0.00093 -0.01666 0.00449 -0.01198 -0.44391 D42 0.72598 0.00106 0.01037 0.00814 0.01816 0.74414 D43 1.76173 0.00141 -0.00952 0.00585 -0.00319 1.75854 D44 2.75496 0.00057 0.00320 0.00641 0.00923 2.76419 D45 -2.49248 0.00091 -0.01669 0.00411 -0.01213 -2.50461 D46 0.01249 -0.00055 0.00625 0.01046 0.01660 0.02909 D47 -1.85257 -0.00015 0.00699 0.00975 0.01663 -1.83594 D48 2.07466 -0.00057 -0.00083 0.00138 0.00066 2.07532 D49 0.20960 -0.00017 -0.00009 0.00066 0.00069 0.21029 D50 -0.47918 0.00106 -0.01724 0.00595 -0.01116 -0.49034 D51 1.28677 0.00164 -0.01687 0.00336 -0.01327 1.27350 D52 -2.05533 -0.00068 -0.00132 0.00206 0.00043 -2.05490 D53 -0.28937 -0.00009 -0.00095 -0.00053 -0.00168 -0.29105 D54 -0.00566 0.00044 -0.01107 -0.00769 -0.01867 -0.02433 D55 1.85919 0.00008 -0.01182 -0.00668 -0.01853 1.84066 D56 -2.07593 0.00052 -0.00100 -0.00058 -0.00154 -2.07747 D57 -0.21108 0.00015 -0.00175 0.00043 -0.00140 -0.21248 D58 0.48313 -0.00104 0.01621 -0.00569 0.01032 0.49346 D59 -1.27377 -0.00169 0.01514 -0.00330 0.01148 -1.26229 D60 2.04870 0.00076 0.00455 -0.00337 0.00150 2.05020 D61 0.29180 0.00011 0.00348 -0.00097 0.00266 0.29446 D62 -2.66846 -0.00037 0.00098 0.00029 0.00128 -2.66717 D63 -0.00173 0.00004 0.00100 -0.00169 -0.00070 -0.00242 D64 0.00422 -0.00002 0.00082 -0.00044 0.00037 0.00459 D65 2.67095 0.00039 0.00084 -0.00242 -0.00160 2.66934 D66 -1.55103 0.00041 -0.00502 -0.00278 -0.00794 -1.55897 D67 -0.06719 0.00056 0.00639 0.00172 0.00819 -0.05900 D68 1.94556 0.00009 -0.00421 -0.00259 -0.00692 1.93864 D69 -2.85378 0.00024 0.00720 0.00191 0.00920 -2.84458 D70 1.54774 -0.00050 0.00253 0.00578 0.00842 1.55616 D71 0.06991 -0.00063 -0.00797 0.00095 -0.00709 0.06283 D72 -1.95364 -0.00013 0.00175 0.00468 0.00653 -1.94711 D73 2.85172 -0.00026 -0.00874 -0.00014 -0.00897 2.84274 D74 -2.56981 0.00029 -0.00132 -0.00638 -0.00763 -2.57744 D75 2.14237 -0.00082 -0.00391 -0.00617 -0.01014 2.13223 D76 1.67852 0.00019 -0.00834 -0.00142 -0.00973 1.66878 D77 0.10752 -0.00091 -0.01092 -0.00121 -0.01225 0.09527 D78 -0.35489 0.00011 -0.00195 -0.00247 -0.00437 -0.35926 D79 -1.92588 -0.00099 -0.00453 -0.00226 -0.00689 -1.93277 D80 -1.67815 -0.00011 0.01115 0.00009 0.01114 -1.66701 D81 -0.10852 0.00094 0.01154 0.00020 0.01184 -0.09668 D82 2.57041 -0.00025 0.00367 0.00535 0.00891 2.57931 D83 -2.14315 0.00080 0.00405 0.00546 0.00961 -2.13354 D84 0.35582 -0.00007 0.00499 0.00078 0.00574 0.36156 D85 1.92545 0.00098 0.00538 0.00088 0.00644 1.93189 D86 0.41255 0.00009 0.00032 0.00050 0.00081 0.41335 D87 1.59453 0.00010 -0.00627 0.00106 -0.00512 1.58941 D88 2.54851 -0.00001 0.00211 0.00028 0.00236 2.55087 D89 -2.55269 0.00000 -0.00448 0.00084 -0.00357 -2.55626 D90 -1.59894 -0.00015 0.00270 0.00108 0.00370 -1.59524 D91 -0.41696 -0.00014 -0.00389 0.00164 -0.00222 -0.41918 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.042840 0.001800 NO RMS Displacement 0.008028 0.001200 NO Predicted change in Energy=-1.166273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119755 -0.805137 0.223897 2 6 0 -3.124062 0.624667 0.222795 3 6 0 -1.947068 1.277916 -0.035295 4 6 0 -0.622910 0.688106 0.370415 5 6 0 -0.618711 -0.853112 0.372932 6 6 0 -1.938830 -1.451605 -0.034274 7 1 0 -4.067065 -1.333782 0.252713 8 1 0 -4.074643 1.147376 0.250369 9 1 0 -1.926990 2.349467 -0.234711 10 1 0 0.194968 1.072291 -0.273662 11 1 0 0.202497 -1.235791 -0.267546 12 1 0 -1.912577 -2.523583 -0.231222 13 1 0 -0.386780 -1.223992 1.394231 14 1 0 -0.390069 1.063720 1.389827 15 6 0 -1.849001 0.598157 -2.135523 16 6 0 -1.848005 -0.780443 -2.132407 17 6 0 0.271230 -0.091013 -2.711710 18 8 0 -0.580084 1.073641 -2.533994 19 1 0 -2.606124 1.344691 -2.264283 20 1 0 -2.604835 -1.527408 -2.261503 21 1 0 0.650999 -0.091753 -3.740895 22 8 0 -0.579301 -1.255907 -2.531821 23 1 0 1.027337 -0.090525 -1.913086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429811 0.000000 3 C 2.404472 1.370642 0.000000 4 C 2.912984 2.506308 1.505281 0.000000 5 C 2.505940 2.912586 2.544103 1.541226 0.000000 6 C 1.370824 2.404531 2.729534 2.544363 1.505565 7 H 1.085215 2.173861 3.376137 3.995509 3.483768 8 H 2.173664 1.085168 2.150633 3.484222 3.995052 9 H 3.403606 2.148773 1.090134 2.197026 3.512455 10 H 3.841834 3.385675 2.165044 1.109665 2.187997 11 H 3.385902 3.842881 3.315613 2.188531 1.109521 12 H 2.148830 3.403720 3.806701 3.512856 2.197627 13 H 3.002378 3.504642 3.276826 2.181760 1.111034 14 H 3.507592 3.004904 2.121579 1.111081 2.181880 15 C 3.025047 2.681072 2.209671 2.791257 3.148355 16 C 2.677708 3.024836 2.940159 3.149859 2.791624 17 C 4.541645 4.544395 3.736041 3.302424 3.299667 18 O 4.193530 3.778001 2.855498 2.930198 3.487705 19 H 3.328155 2.640502 2.325339 3.362421 3.966743 20 H 2.638945 3.327576 3.641222 3.970330 3.367433 21 H 5.517886 5.520433 4.728362 4.374230 4.372116 22 O 3.775060 4.195269 3.810995 3.493431 2.932811 23 H 4.719718 4.723093 3.774362 2.923005 2.918371 6 7 8 9 10 6 C 0.000000 7 H 2.150727 0.000000 8 H 3.376007 2.481171 0.000000 9 H 3.806372 4.287636 2.508533 0.000000 10 H 3.313676 4.922518 4.302305 2.476974 0.000000 11 H 2.164780 4.302258 4.923581 4.170116 2.308103 12 H 1.090236 2.508314 4.287470 4.873073 4.168196 13 H 2.121626 3.854817 4.531241 4.218449 2.897104 14 H 3.279266 4.534462 3.857649 2.579611 1.763387 15 C 2.936807 3.788913 3.308716 2.585780 2.805198 16 C 2.204737 3.304422 3.788406 3.661124 3.325853 17 C 3.728838 5.399359 5.403159 4.113835 2.702438 18 O 3.804163 5.071534 4.468787 2.954419 2.389520 19 H 3.638336 3.955229 2.918725 2.364311 3.447157 20 H 2.325909 2.914942 3.952759 4.426909 4.306837 21 H 4.721805 6.304892 6.308511 4.989881 3.685738 22 O 2.850325 4.463652 5.072846 4.482377 3.334558 23 H 3.765716 5.673562 5.678304 4.183127 2.175475 11 12 13 14 15 11 H 0.000000 12 H 2.476543 0.000000 13 H 1.763204 2.580522 0.000000 14 H 2.895819 4.220732 2.287719 0.000000 15 C 3.325860 3.657275 4.232904 3.843607 0.000000 16 C 2.808844 2.580156 3.843057 4.234695 1.378604 17 C 2.699848 4.103563 4.309916 4.311998 2.302678 18 O 3.329069 4.474184 4.554935 3.928431 1.412450 19 H 4.305136 4.424691 4.990826 4.282799 1.071041 20 H 3.455722 2.365084 4.286749 4.995132 2.259465 21 H 3.684309 4.980313 5.359894 5.361272 3.050114 22 O 2.395528 2.945740 3.930899 4.560241 2.281829 23 H 2.167902 4.170316 3.771316 3.774990 2.965987 16 17 18 19 20 16 C 0.000000 17 C 2.302621 0.000000 18 O 2.281782 1.453526 0.000000 19 H 2.260161 3.246629 2.061808 0.000000 20 H 1.071174 3.246177 3.307466 2.872100 0.000000 21 H 3.050664 1.097017 2.080942 3.853907 3.853590 22 O 1.412519 1.453527 2.329549 3.307975 2.061449 23 H 2.965078 1.099772 2.079570 3.922400 3.921569 21 22 23 21 H 0.000000 22 O 2.081045 0.000000 23 H 1.866151 2.078998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.011241 0.722618 -0.696407 2 6 0 2.015682 -0.707162 -0.704701 3 6 0 1.128184 -1.364540 0.107001 4 6 0 0.696128 -0.779405 1.424885 5 6 0 0.692684 0.761788 1.434228 6 6 0 1.118813 1.364935 0.122225 7 1 0 2.579278 1.254593 -1.452733 8 1 0 2.586691 -1.226523 -1.467461 9 1 0 0.955738 -2.436149 0.005474 10 1 0 -0.300656 -1.166446 1.721496 11 1 0 -0.304610 1.141595 1.737854 12 1 0 0.940538 2.436820 0.033371 13 1 0 1.393322 1.131818 2.213061 14 1 0 1.396193 -1.155869 2.201214 15 6 0 -0.646653 -0.685065 -1.020346 16 6 0 -0.647437 0.693523 -1.013747 17 6 0 -2.340083 -0.003342 0.383177 18 8 0 -1.702209 -1.164999 -0.213822 19 1 0 -0.314413 -1.428926 -1.715626 20 1 0 -0.318629 1.443150 -1.704657 21 1 0 -3.400176 -0.003906 0.100959 22 8 0 -1.705545 1.164532 -0.205187 23 1 0 -2.122608 -0.006516 1.461228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8874816 1.0968066 1.0226961 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2995850510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000551 -0.001273 -0.000160 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.812500271689E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9998 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 0.000574025 -0.000468641 0.000114746 2 6 0.000645907 0.000436351 0.000093783 3 6 -0.001668649 0.005415997 0.018274357 4 6 0.001019452 -0.000459859 0.000217959 5 6 0.000876131 0.000337047 0.000167346 6 6 -0.001652655 -0.005356179 0.018482825 7 1 -0.000127497 0.000027124 -0.000085379 8 1 -0.000147068 0.000008911 -0.000072044 9 1 0.000164273 0.000053079 0.000038240 10 1 -0.001363213 0.000551221 -0.000338521 11 1 -0.001293869 -0.000485328 -0.000356718 12 1 0.000215683 -0.000017941 0.000043239 13 1 -0.000213204 0.000295830 0.000290888 14 1 -0.000208421 -0.000314274 0.000267409 15 6 0.001641775 -0.006017170 -0.018400804 16 6 0.001481800 0.006009018 -0.018658038 17 6 0.000642047 -0.000050788 0.000471247 18 8 -0.000388381 -0.000226634 0.000236148 19 1 -0.000060483 0.000198474 -0.000008762 20 1 -0.000084500 -0.000227897 0.000015991 21 1 -0.000436840 -0.000008525 0.000013102 22 8 -0.000298210 0.000251928 0.000261551 23 1 0.000681897 0.000048257 -0.001068567 ------------------------------------------------------------------- Cartesian Forces: Max 0.018658038 RMS 0.004684700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017442931 RMS 0.001992854 Search for a local minimum. Step number 13 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 11 12 13 DE= -1.54D-04 DEPred=-1.17D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 3.5844D+00 4.6090D-01 Trust test= 1.32D+00 RLast= 1.54D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00376 0.01466 0.01488 0.01711 0.01959 Eigenvalues --- 0.02087 0.02187 0.02397 0.02569 0.02632 Eigenvalues --- 0.03003 0.03145 0.03261 0.03516 0.03802 Eigenvalues --- 0.04475 0.04520 0.05118 0.05313 0.05828 Eigenvalues --- 0.06254 0.06589 0.06900 0.07527 0.09194 Eigenvalues --- 0.09829 0.09852 0.11989 0.13823 0.14574 Eigenvalues --- 0.14874 0.15220 0.15664 0.15909 0.16224 Eigenvalues --- 0.16861 0.20173 0.21270 0.22285 0.23496 Eigenvalues --- 0.25121 0.28587 0.29410 0.29857 0.31358 Eigenvalues --- 0.32501 0.32533 0.33962 0.34952 0.34974 Eigenvalues --- 0.35072 0.35113 0.36602 0.37404 0.37509 Eigenvalues --- 0.38075 0.40966 0.47112 0.52062 0.52138 Eigenvalues --- 0.587571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.59533530D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74893 -0.76137 -0.40899 0.53514 -0.11372 Iteration 1 RMS(Cart)= 0.00465818 RMS(Int)= 0.00015860 Iteration 2 RMS(Cart)= 0.00002689 RMS(Int)= 0.00015670 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015670 Iteration 1 RMS(Cart)= 0.00003796 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70195 0.00013 -0.00038 -0.00020 -0.00057 2.70139 R2 2.59048 -0.00054 -0.00072 0.00001 -0.00070 2.58979 R3 2.05076 0.00010 0.00060 -0.00010 0.00050 2.05126 R4 2.59014 -0.00056 -0.00091 0.00029 -0.00062 2.58952 R5 2.05067 0.00013 0.00054 0.00006 0.00061 2.05128 R6 2.84457 -0.00011 0.00060 0.00063 0.00124 2.84581 R7 2.06005 0.00005 -0.00084 0.00060 -0.00024 2.05981 R8 4.17567 0.01734 0.00000 0.00000 0.00000 4.17567 R9 2.91249 -0.00018 -0.00103 -0.00206 -0.00317 2.90933 R10 2.09696 0.00103 -0.00002 -0.00115 -0.00133 2.09563 R11 2.09964 0.00010 0.00164 -0.00049 0.00115 2.10079 R12 2.84510 -0.00015 0.00081 0.00013 0.00096 2.84607 R13 2.09669 0.00109 0.00015 -0.00138 -0.00136 2.09533 R14 2.09955 0.00012 0.00163 -0.00055 0.00108 2.10063 R15 2.06025 0.00002 -0.00095 0.00059 -0.00036 2.05988 R16 4.16635 0.01744 0.00000 0.00000 0.00000 4.16635 R17 4.51554 0.00205 0.00567 0.00181 0.00712 4.52266 R18 4.11105 0.00049 0.02872 0.01270 0.04123 4.15228 R19 4.52689 0.00205 0.00555 0.00135 0.00645 4.53334 R20 4.09674 0.00053 0.02959 0.01264 0.04205 4.13880 R21 2.60518 -0.00039 -0.00015 0.00003 -0.00007 2.60512 R22 2.66914 -0.00122 -0.00056 -0.00067 -0.00116 2.66798 R23 2.02397 0.00018 -0.00009 0.00058 0.00050 2.02447 R24 2.02422 0.00022 0.00028 0.00032 0.00060 2.02483 R25 2.66927 -0.00118 -0.00035 -0.00058 -0.00085 2.66842 R26 2.74677 -0.00049 0.00021 0.00093 0.00150 2.74827 R27 2.07306 -0.00016 -0.00179 0.00097 -0.00082 2.07224 R28 2.74677 -0.00054 0.00030 0.00067 0.00139 2.74816 R29 2.07827 -0.00178 -0.00164 -0.00047 -0.00160 2.07667 A1 2.06467 -0.00003 -0.00013 -0.00066 -0.00083 2.06384 A2 2.07661 -0.00005 0.00180 -0.00143 0.00038 2.07700 A3 2.12618 0.00009 -0.00160 0.00158 -0.00001 2.12617 A4 2.06480 0.00001 -0.00023 -0.00040 -0.00067 2.06413 A5 2.07636 -0.00005 0.00178 -0.00132 0.00047 2.07683 A6 2.12637 0.00004 -0.00185 0.00175 -0.00007 2.12629 A7 2.11519 0.00004 -0.00009 0.00099 0.00086 2.11605 A8 2.11617 0.00011 -0.00058 0.00103 0.00046 2.11663 A9 2.00231 -0.00016 0.00020 -0.00150 -0.00131 2.00101 A10 1.97650 -0.00003 -0.00021 -0.00022 -0.00045 1.97605 A11 1.93507 0.00120 -0.00733 0.00059 -0.00680 1.92827 A12 1.87462 -0.00079 -0.00034 -0.00080 -0.00108 1.87354 A13 1.92320 -0.00059 0.01053 0.00084 0.01142 1.93462 A14 1.91345 0.00032 -0.00283 -0.00181 -0.00465 1.90880 A15 1.83489 -0.00012 -0.00020 0.00142 0.00124 1.83613 A16 1.97652 -0.00003 -0.00036 -0.00005 -0.00043 1.97609 A17 1.92408 -0.00066 0.00935 0.00111 0.01053 1.93461 A18 1.91334 0.00033 -0.00269 -0.00181 -0.00451 1.90883 A19 1.93451 0.00127 -0.00670 0.00067 -0.00607 1.92844 A20 1.87440 -0.00081 -0.00001 -0.00119 -0.00113 1.87327 A21 1.83485 -0.00010 0.00006 0.00125 0.00132 1.83617 A22 2.11409 0.00007 0.00014 0.00090 0.00100 2.11509 A23 2.11585 0.00015 -0.00052 0.00119 0.00067 2.11652 A24 2.00271 -0.00023 -0.00007 -0.00161 -0.00171 2.00100 A25 1.88617 0.00232 0.00050 -0.00009 0.00050 1.88667 A26 2.13454 0.00145 -0.00955 0.00073 -0.00880 2.12573 A27 0.94166 -0.00075 -0.00427 -0.00104 -0.00519 0.93647 A28 1.88281 0.00233 0.00126 -0.00019 0.00122 1.88403 A29 2.13834 0.00146 -0.00908 0.00058 -0.00856 2.12978 A30 0.94116 -0.00076 -0.00421 -0.00091 -0.00497 0.93619 A31 1.91413 0.00013 0.00039 -0.00025 0.00021 1.91433 A32 2.34311 0.00019 0.00005 0.00034 0.00034 2.34345 A33 1.94605 -0.00020 -0.00070 -0.00009 -0.00081 1.94524 A34 2.34137 0.00022 0.00018 0.00045 0.00057 2.34195 A35 1.91412 0.00010 -0.00038 0.00051 0.00020 1.91432 A36 1.94529 -0.00018 -0.00016 -0.00058 -0.00077 1.94452 A37 1.89442 -0.00004 -0.00128 -0.00035 -0.00158 1.89283 A38 1.85908 0.00013 -0.00051 -0.00062 -0.00123 1.85784 A39 1.88970 0.00013 -0.00151 0.00091 -0.00064 1.88906 A40 1.89456 -0.00006 -0.00109 -0.00076 -0.00184 1.89272 A41 2.03003 -0.00027 0.00531 -0.00040 0.00493 2.03496 A42 1.88892 0.00015 -0.00137 0.00119 -0.00011 1.88880 A43 1.59514 0.00102 -0.00263 -0.00159 -0.00436 1.59078 A44 1.49596 -0.00033 0.00763 0.00176 0.00937 1.50532 A45 1.86599 -0.00014 0.00018 0.00046 0.00066 1.86666 A46 1.59383 0.00101 -0.00330 -0.00131 -0.00480 1.58902 A47 1.48999 -0.00032 0.00766 0.00174 0.00939 1.49938 A48 1.86586 -0.00013 0.00048 0.00006 0.00057 1.86643 A49 1.12052 -0.00071 0.00213 -0.00361 -0.00150 1.11902 A50 1.85920 0.00087 -0.00130 -0.00322 -0.00472 1.85448 A51 1.86438 0.00085 -0.00176 -0.00354 -0.00552 1.85886 D1 -0.00087 0.00000 0.00116 -0.00154 -0.00038 -0.00125 D2 2.95508 0.00000 -0.00076 -0.00118 -0.00197 2.95312 D3 -2.95642 0.00001 0.00095 0.00127 0.00224 -2.95417 D4 -0.00046 0.00001 -0.00097 0.00163 0.00065 0.00020 D5 0.55717 -0.00002 0.00021 0.00069 0.00093 0.55810 D6 -2.93827 -0.00009 -0.00153 0.00197 0.00048 -2.93779 D7 -2.77603 -0.00004 0.00082 -0.00256 -0.00173 -2.77776 D8 0.01171 -0.00012 -0.00093 -0.00127 -0.00218 0.00953 D9 -0.55467 0.00003 -0.00205 0.00170 -0.00039 -0.55507 D10 2.93734 0.00011 -0.00037 0.00021 -0.00020 2.93714 D11 2.77815 0.00003 -0.00048 0.00168 0.00119 2.77934 D12 -0.01302 0.00012 0.00120 0.00020 0.00138 -0.01164 D13 0.52801 -0.00002 0.00147 -0.00072 0.00079 0.52880 D14 2.70021 0.00012 0.00968 0.00069 0.01026 2.71047 D15 -1.58718 0.00015 0.00540 0.00224 0.00764 -1.57954 D16 -2.94260 -0.00004 -0.00024 0.00111 0.00091 -2.94169 D17 -0.77040 0.00009 0.00797 0.00252 0.01039 -0.76002 D18 1.22539 0.00013 0.00369 0.00407 0.00777 1.23316 D19 0.00254 -0.00002 -0.00015 -0.00007 -0.00022 0.00232 D20 2.18114 0.00111 -0.00179 0.00164 -0.00033 2.18081 D21 -2.09027 0.00080 0.00199 0.00274 0.00464 -2.08563 D22 -2.17609 -0.00112 0.00135 -0.00134 0.00017 -2.17591 D23 0.00251 0.00001 -0.00029 0.00037 0.00006 0.00257 D24 2.01428 -0.00030 0.00349 0.00147 0.00504 2.01932 D25 2.09570 -0.00083 -0.00272 -0.00250 -0.00512 2.09058 D26 -2.00889 0.00031 -0.00435 -0.00079 -0.00524 -2.01413 D27 0.00288 0.00000 -0.00057 0.00031 -0.00026 0.00263 D28 -0.74827 -0.00097 -0.01078 -0.00149 -0.01249 -0.76076 D29 -1.76514 -0.00133 -0.00696 -0.00021 -0.00667 -1.77181 D30 1.45390 -0.00057 -0.00837 -0.00072 -0.00962 1.44428 D31 0.43703 -0.00093 -0.00455 0.00056 -0.00381 0.43322 D32 -2.76887 -0.00055 -0.00668 -0.00163 -0.00863 -2.77749 D33 2.49745 -0.00091 -0.00285 -0.00035 -0.00282 2.49463 D34 -0.53238 0.00003 -0.00063 -0.00004 -0.00071 -0.53309 D35 2.94156 0.00003 0.00108 -0.00175 -0.00070 2.94086 D36 -2.70532 -0.00006 -0.00767 -0.00200 -0.00958 -2.71491 D37 0.76862 -0.00006 -0.00596 -0.00371 -0.00957 0.75904 D38 1.58253 -0.00014 -0.00424 -0.00316 -0.00741 1.57512 D39 -1.22671 -0.00014 -0.00253 -0.00487 -0.00740 -1.23412 D40 -1.45830 0.00055 0.00825 0.00006 0.00894 -1.44936 D41 -0.44391 0.00091 0.00517 -0.00113 0.00385 -0.44006 D42 0.74414 0.00095 0.01009 0.00131 0.01170 0.75584 D43 1.75854 0.00131 0.00702 0.00012 0.00661 1.76515 D44 2.76419 0.00055 0.00687 0.00093 0.00818 2.77236 D45 -2.50461 0.00091 0.00380 -0.00026 0.00308 -2.50152 D46 0.02909 -0.00056 0.01176 0.00114 0.01314 0.04223 D47 -1.83594 -0.00035 0.01132 0.00057 0.01217 -1.82377 D48 2.07532 -0.00027 -0.00012 0.00211 0.00193 2.07725 D49 0.21029 -0.00005 -0.00056 0.00154 0.00096 0.21125 D50 -0.49034 0.00105 0.00714 -0.00006 0.00685 -0.48349 D51 1.27350 0.00148 0.00607 -0.00340 0.00237 1.27587 D52 -2.05490 -0.00064 0.00153 0.00126 0.00296 -2.05194 D53 -0.29105 -0.00020 0.00046 -0.00208 -0.00153 -0.29258 D54 -0.02433 0.00056 -0.01224 -0.00073 -0.01319 -0.03752 D55 1.84066 0.00036 -0.01148 -0.00057 -0.01228 1.82838 D56 -2.07747 0.00026 -0.00026 -0.00160 -0.00184 -2.07931 D57 -0.21248 0.00005 0.00049 -0.00143 -0.00094 -0.21341 D58 0.49346 -0.00103 -0.00729 0.00027 -0.00670 0.48676 D59 -1.26229 -0.00148 -0.00701 0.00316 -0.00344 -1.26573 D60 2.05020 0.00065 -0.00066 -0.00102 -0.00183 2.04837 D61 0.29446 0.00020 -0.00038 0.00187 0.00142 0.29588 D62 -2.66717 -0.00031 0.00058 -0.00026 0.00035 -2.66683 D63 -0.00242 0.00002 -0.00048 0.00060 0.00013 -0.00229 D64 0.00459 -0.00002 -0.00030 -0.00031 -0.00062 0.00398 D65 2.66934 0.00032 -0.00136 0.00056 -0.00083 2.66852 D66 -1.55897 0.00050 -0.00527 -0.00104 -0.00634 -1.56531 D67 -0.05900 0.00047 0.00190 0.00032 0.00212 -0.05688 D68 1.93864 0.00019 -0.00474 -0.00115 -0.00588 1.93276 D69 -2.84458 0.00016 0.00243 0.00021 0.00259 -2.84199 D70 1.55616 -0.00053 0.00585 0.00015 0.00602 1.56218 D71 0.06283 -0.00051 -0.00114 -0.00127 -0.00234 0.06049 D72 -1.94711 -0.00018 0.00516 0.00104 0.00619 -1.94092 D73 2.84274 -0.00015 -0.00183 -0.00039 -0.00217 2.84058 D74 -2.57744 0.00019 -0.00519 -0.00366 -0.00891 -2.58635 D75 2.13223 -0.00078 -0.00471 -0.00250 -0.00714 2.12509 D76 1.66878 0.00022 -0.00308 -0.00227 -0.00533 1.66346 D77 0.09527 -0.00076 -0.00260 -0.00111 -0.00356 0.09171 D78 -0.35926 -0.00009 -0.00043 -0.00378 -0.00425 -0.36350 D79 -1.93277 -0.00107 0.00005 -0.00262 -0.00248 -1.93525 D80 -1.66701 -0.00020 0.00350 0.00234 0.00587 -1.66114 D81 -0.09668 0.00078 0.00229 0.00149 0.00365 -0.09303 D82 2.57931 -0.00019 0.00573 0.00346 0.00927 2.58859 D83 -2.13354 0.00079 0.00452 0.00260 0.00706 -2.12648 D84 0.36156 0.00009 0.00075 0.00366 0.00443 0.36599 D85 1.93189 0.00107 -0.00045 0.00281 0.00221 1.93410 D86 0.41335 0.00035 -0.00197 0.00288 0.00092 0.41427 D87 1.58941 -0.00006 -0.00034 -0.00230 -0.00269 1.58672 D88 2.55087 0.00021 -0.00108 0.00286 0.00180 2.55267 D89 -2.55626 -0.00020 0.00055 -0.00232 -0.00181 -2.55807 D90 -1.59524 0.00005 0.00017 0.00252 0.00276 -1.59248 D91 -0.41918 -0.00035 0.00181 -0.00266 -0.00085 -0.42004 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.023137 0.001800 NO RMS Displacement 0.004652 0.001200 NO Predicted change in Energy=-2.955157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121067 -0.804678 0.225605 2 6 0 -3.125115 0.624827 0.224224 3 6 0 -1.947866 1.276852 -0.034070 4 6 0 -0.623026 0.687082 0.371913 5 6 0 -0.619158 -0.852460 0.374284 6 6 0 -1.940164 -1.450240 -0.032976 7 1 0 -4.068561 -1.333640 0.252432 8 1 0 -4.075679 1.148316 0.250223 9 1 0 -1.926426 2.348137 -0.234066 10 1 0 0.190677 1.082768 -0.269270 11 1 0 0.198060 -1.245946 -0.263500 12 1 0 -1.912653 -2.521904 -0.230396 13 1 0 -0.391639 -1.218958 1.398777 14 1 0 -0.394652 1.057873 1.394759 15 6 0 -1.844691 0.597593 -2.134215 16 6 0 -1.843246 -0.780973 -2.131442 17 6 0 0.274114 -0.090739 -2.719442 18 8 0 -0.577672 1.073648 -2.535848 19 1 0 -2.602220 1.344358 -2.261429 20 1 0 -2.599946 -1.528812 -2.258870 21 1 0 0.643353 -0.091312 -3.751988 22 8 0 -0.575934 -1.256051 -2.534127 23 1 0 1.033732 -0.089761 -1.925329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429511 0.000000 3 C 2.403456 1.370316 0.000000 4 C 2.913240 2.507217 1.505939 0.000000 5 C 2.506779 2.912854 2.542870 1.539549 0.000000 6 C 1.370455 2.403365 2.727103 2.543017 1.506074 7 H 1.085479 2.174047 3.375515 3.996162 3.484935 8 H 2.173953 1.085490 2.150566 3.485450 3.995752 9 H 3.402750 2.148647 1.090004 2.196626 3.510393 10 H 3.843827 3.383448 2.160174 1.108961 2.194333 11 H 3.383866 3.844627 3.319961 2.194204 1.108803 12 H 2.148737 3.402743 3.803989 3.510486 2.196773 13 H 2.999623 3.500144 3.271691 2.177379 1.111608 14 H 3.502764 3.002183 2.121786 1.111690 2.177417 15 C 3.027251 2.683740 2.209670 2.789471 3.145973 16 C 2.681242 3.027973 2.940162 3.148160 2.789653 17 C 4.550854 4.553236 3.744158 3.311547 3.308971 18 O 4.197927 3.782711 2.859653 2.933695 3.490054 19 H 3.327596 2.640003 2.322469 3.359124 3.963020 20 H 2.639802 3.328621 3.639600 3.967294 3.363699 21 H 5.522771 5.524896 4.733836 4.383626 4.381712 22 O 3.781212 4.200539 3.814194 3.496149 2.936598 23 H 4.732862 4.735739 3.786082 2.936947 2.932912 6 7 8 9 10 6 C 0.000000 7 H 2.150611 0.000000 8 H 3.375369 2.481967 0.000000 9 H 3.803721 4.287296 2.508664 0.000000 10 H 3.318501 4.924664 4.298367 2.466683 0.000000 11 H 2.160296 4.298597 4.925570 4.175133 2.328733 12 H 1.090044 2.508593 4.287212 4.870062 4.173628 13 H 2.121635 3.853182 4.527175 4.212590 2.901623 14 H 3.273785 4.530105 3.855918 2.581508 1.764149 15 C 2.935633 3.790955 3.311517 2.584889 2.802880 16 C 2.204738 3.307616 3.791864 3.660366 3.328371 17 C 3.737428 5.407002 5.410625 4.119173 2.717981 18 O 3.806674 5.075022 4.472563 2.956629 2.393287 19 H 3.635120 3.954912 2.918545 2.361032 3.440553 20 H 2.322948 2.915744 3.954787 4.425403 4.308878 21 H 4.727822 6.307210 6.310597 4.993041 3.703068 22 O 2.855624 4.468711 5.077578 4.483780 3.344749 23 H 3.778354 5.685356 5.689635 4.191212 2.197294 11 12 13 14 15 11 H 0.000000 12 H 2.466632 0.000000 13 H 1.763984 2.581735 0.000000 14 H 2.899778 4.214293 2.276837 0.000000 15 C 3.327317 3.655189 4.230041 3.842932 0.000000 16 C 2.805768 2.578688 3.842061 4.232478 1.378569 17 C 2.715131 4.109484 4.321554 4.323564 2.303395 18 O 3.338539 4.474962 4.557623 3.934897 1.411834 19 H 4.306154 4.421378 4.985415 4.280554 1.071304 20 H 3.448238 2.360786 4.283807 4.990317 2.259988 21 H 3.701488 4.984231 5.373376 5.374671 3.046662 22 O 2.398941 2.948962 3.937394 4.563251 2.281594 23 H 2.190157 4.179629 3.788991 3.792141 2.966717 16 17 18 19 20 16 C 0.000000 17 C 2.303341 0.000000 18 O 2.281412 1.454320 0.000000 19 H 2.260524 3.246934 2.060918 0.000000 20 H 1.071492 3.246598 3.307432 2.873172 0.000000 21 H 3.047126 1.096581 2.080152 3.849242 3.848999 22 O 1.412067 1.454261 2.329701 3.307919 2.060773 23 H 2.966017 1.098924 2.079154 3.922985 3.922465 21 22 23 21 H 0.000000 22 O 2.080016 0.000000 23 H 1.867908 2.078916 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013647 0.722599 -0.697860 2 6 0 2.017909 -0.706880 -0.706460 3 6 0 1.130548 -1.363364 0.105567 4 6 0 0.698824 -0.778663 1.424503 5 6 0 0.695239 0.760854 1.433872 6 6 0 1.121169 1.363679 0.121071 7 1 0 2.579752 1.255161 -1.455599 8 1 0 2.587358 -1.226750 -1.470497 9 1 0 0.956950 -2.434711 0.004629 10 1 0 -0.292979 -1.177404 1.719674 11 1 0 -0.297498 1.151265 1.736356 12 1 0 0.941593 2.435242 0.033320 13 1 0 1.401330 1.126424 2.210702 14 1 0 1.404656 -1.150379 2.198765 15 6 0 -0.647755 -0.684380 -1.016601 16 6 0 -0.649272 0.694170 -1.009488 17 6 0 -2.347230 -0.004080 0.381472 18 8 0 -1.704378 -1.165229 -0.213103 19 1 0 -0.314219 -1.428250 -1.711656 20 1 0 -0.319589 1.444890 -1.699288 21 1 0 -3.404138 -0.004851 0.089177 22 8 0 -1.708961 1.164447 -0.203365 23 1 0 -2.134987 -0.007994 1.459698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8899764 1.0942890 1.0201793 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1988031299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 -0.000315 -0.000066 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.818676393294E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9998 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 0.000231473 -0.000639956 -0.000119301 2 6 0.000320196 0.000660111 -0.000024081 3 6 -0.001378568 0.005641017 0.018441339 4 6 0.000383863 0.000631404 0.000402893 5 6 0.000371265 -0.000601829 0.000339062 6 6 -0.001325263 -0.005664599 0.018616648 7 1 -0.000027394 0.000095144 0.000000177 8 1 -0.000026014 -0.000081379 -0.000018869 9 1 0.000085899 0.000144845 0.000044355 10 1 -0.000734601 -0.000273928 -0.000435257 11 1 -0.000697440 0.000254619 -0.000466030 12 1 0.000101944 -0.000162208 0.000049601 13 1 -0.000089329 0.000036387 0.000070424 14 1 -0.000099395 -0.000048890 0.000026114 15 6 0.001248374 -0.006088024 -0.018499154 16 6 0.001103332 0.006041793 -0.018679921 17 6 -0.000503966 -0.000036458 0.000742013 18 8 0.000118459 -0.000258877 0.000241733 19 1 -0.000042088 0.000106299 -0.000005437 20 1 -0.000029113 -0.000108961 0.000015305 21 1 -0.000076127 0.000005135 -0.000065923 22 8 0.000110058 0.000322469 0.000336273 23 1 0.000954437 0.000025887 -0.001011964 ------------------------------------------------------------------- Cartesian Forces: Max 0.018679921 RMS 0.004707229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017525261 RMS 0.001999351 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -6.18D-05 DEPred=-2.96D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 3.5844D+00 2.5730D-01 Trust test= 2.09D+00 RLast= 8.58D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00412 0.01078 0.01468 0.01618 0.01954 Eigenvalues --- 0.02087 0.02188 0.02380 0.02570 0.02632 Eigenvalues --- 0.03032 0.03158 0.03257 0.03553 0.03816 Eigenvalues --- 0.04475 0.04519 0.04961 0.05326 0.05822 Eigenvalues --- 0.05875 0.06437 0.06914 0.07397 0.09239 Eigenvalues --- 0.09823 0.10097 0.11974 0.13824 0.14561 Eigenvalues --- 0.14874 0.15035 0.15659 0.15933 0.16256 Eigenvalues --- 0.16856 0.20168 0.21269 0.22413 0.23568 Eigenvalues --- 0.25678 0.28677 0.29333 0.29867 0.31364 Eigenvalues --- 0.32480 0.32536 0.33982 0.34973 0.35004 Eigenvalues --- 0.35071 0.35281 0.36751 0.37404 0.37507 Eigenvalues --- 0.38261 0.40970 0.46040 0.51988 0.52054 Eigenvalues --- 0.585741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.80581501D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37777 -0.33635 -0.14229 0.11404 -0.01316 Iteration 1 RMS(Cart)= 0.00251054 RMS(Int)= 0.00003260 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00003193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003193 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70139 0.00055 0.00035 0.00067 0.00101 2.70240 R2 2.58979 -0.00021 -0.00025 -0.00047 -0.00072 2.58906 R3 2.05126 -0.00002 0.00027 -0.00020 0.00007 2.05133 R4 2.58952 -0.00026 -0.00019 -0.00071 -0.00090 2.58862 R5 2.05128 -0.00002 0.00034 -0.00024 0.00010 2.05138 R6 2.84581 -0.00014 0.00073 0.00009 0.00083 2.84664 R7 2.05981 0.00014 0.00005 0.00025 0.00030 2.06011 R8 4.17567 0.01743 0.00000 0.00000 0.00000 4.17567 R9 2.90933 0.00061 -0.00082 0.00117 0.00035 2.90967 R10 2.09563 0.00111 -0.00013 -0.00056 -0.00071 2.09492 R11 2.10079 -0.00001 0.00039 -0.00006 0.00033 2.10112 R12 2.84607 -0.00011 0.00057 0.00042 0.00100 2.84707 R13 2.09533 0.00112 -0.00019 -0.00039 -0.00060 2.09473 R14 2.10063 0.00003 0.00039 0.00006 0.00046 2.10109 R15 2.05988 0.00015 -0.00002 0.00036 0.00033 2.06022 R16 4.16635 0.01753 0.00000 0.00000 0.00000 4.16635 R17 4.52266 0.00200 -0.00095 -0.00031 -0.00134 4.52131 R18 4.15228 0.00028 0.01077 0.01074 0.02147 4.17376 R19 4.53334 0.00199 -0.00125 -0.00069 -0.00203 4.53131 R20 4.13880 0.00029 0.01105 0.01088 0.02188 4.16068 R21 2.60512 -0.00046 -0.00001 -0.00043 -0.00043 2.60469 R22 2.66798 -0.00082 -0.00063 -0.00031 -0.00093 2.66705 R23 2.02447 0.00010 0.00026 0.00015 0.00041 2.02488 R24 2.02483 0.00009 0.00030 0.00011 0.00041 2.02524 R25 2.66842 -0.00081 -0.00047 -0.00043 -0.00089 2.66753 R26 2.74827 -0.00072 0.00070 -0.00091 -0.00012 2.74815 R27 2.07224 0.00004 -0.00031 0.00013 -0.00018 2.07206 R28 2.74816 -0.00073 0.00067 -0.00095 -0.00019 2.74796 R29 2.07667 -0.00154 -0.00021 -0.00106 -0.00115 2.07552 A1 2.06384 0.00005 -0.00028 0.00023 -0.00006 2.06378 A2 2.07700 -0.00011 0.00003 -0.00047 -0.00044 2.07656 A3 2.12617 0.00007 0.00009 0.00054 0.00064 2.12681 A4 2.06413 0.00008 -0.00018 0.00015 -0.00004 2.06409 A5 2.07683 -0.00012 0.00008 -0.00049 -0.00041 2.07642 A6 2.12629 0.00004 0.00006 0.00033 0.00039 2.12668 A7 2.11605 -0.00007 0.00053 0.00002 0.00056 2.11661 A8 2.11663 0.00013 0.00029 0.00008 0.00037 2.11700 A9 2.00101 -0.00006 -0.00073 -0.00052 -0.00125 1.99976 A10 1.97605 0.00001 -0.00014 -0.00004 -0.00019 1.97586 A11 1.92827 0.00136 -0.00288 -0.00046 -0.00336 1.92491 A12 1.87354 -0.00085 -0.00035 -0.00020 -0.00054 1.87301 A13 1.93462 -0.00084 0.00401 -0.00024 0.00378 1.93840 A14 1.90880 0.00047 -0.00194 0.00062 -0.00132 1.90748 A15 1.83613 -0.00018 0.00123 0.00038 0.00162 1.83776 A16 1.97609 0.00003 -0.00010 -0.00011 -0.00022 1.97588 A17 1.93461 -0.00086 0.00353 -0.00020 0.00334 1.93795 A18 1.90883 0.00047 -0.00185 0.00050 -0.00135 1.90748 A19 1.92844 0.00136 -0.00252 -0.00043 -0.00297 1.92547 A20 1.87327 -0.00086 -0.00039 -0.00010 -0.00047 1.87280 A21 1.83617 -0.00016 0.00127 0.00040 0.00168 1.83785 A22 2.11509 -0.00009 0.00056 0.00012 0.00068 2.11577 A23 2.11652 0.00015 0.00040 0.00015 0.00054 2.11706 A24 2.00100 -0.00006 -0.00096 -0.00046 -0.00142 1.99958 A25 1.88667 0.00226 0.00137 0.00095 0.00234 1.88901 A26 2.12573 0.00161 -0.00272 0.00191 -0.00077 2.12497 A27 0.93647 -0.00070 -0.00073 -0.00119 -0.00193 0.93454 A28 1.88403 0.00224 0.00147 0.00078 0.00228 1.88630 A29 2.12978 0.00162 -0.00251 0.00178 -0.00070 2.12908 A30 0.93619 -0.00070 -0.00062 -0.00108 -0.00172 0.93448 A31 1.91433 0.00005 0.00009 0.00008 0.00018 1.91452 A32 2.34345 0.00019 0.00023 0.00015 0.00037 2.34382 A33 1.94524 -0.00012 -0.00038 -0.00028 -0.00066 1.94458 A34 2.34195 0.00022 0.00034 0.00037 0.00070 2.34264 A35 1.91432 0.00002 0.00005 -0.00014 -0.00008 1.91425 A36 1.94452 -0.00010 -0.00035 -0.00019 -0.00054 1.94398 A37 1.89283 -0.00002 -0.00090 -0.00049 -0.00140 1.89144 A38 1.85784 0.00020 -0.00070 0.00041 -0.00031 1.85753 A39 1.88906 0.00018 0.00002 0.00061 0.00064 1.88970 A40 1.89272 0.00000 -0.00097 -0.00047 -0.00145 1.89126 A41 2.03496 -0.00047 0.00208 -0.00075 0.00133 2.03629 A42 1.88880 0.00017 0.00024 0.00080 0.00106 1.88986 A43 1.59078 0.00110 -0.00173 -0.00064 -0.00240 1.58838 A44 1.50532 -0.00034 0.00274 0.00198 0.00473 1.51005 A45 1.86666 -0.00010 0.00029 -0.00012 0.00018 1.86683 A46 1.58902 0.00113 -0.00179 -0.00032 -0.00213 1.58689 A47 1.49938 -0.00033 0.00278 0.00206 0.00485 1.50423 A48 1.86643 -0.00008 0.00026 0.00007 0.00034 1.86677 A49 1.11902 -0.00063 0.00070 -0.00327 -0.00260 1.11641 A50 1.85448 0.00076 -0.00228 -0.00319 -0.00548 1.84900 A51 1.85886 0.00077 -0.00255 -0.00335 -0.00592 1.85294 D1 -0.00125 0.00001 -0.00031 0.00106 0.00075 -0.00050 D2 2.95312 0.00002 -0.00057 0.00100 0.00043 2.95354 D3 -2.95417 -0.00002 0.00059 -0.00070 -0.00010 -2.95428 D4 0.00020 -0.00001 0.00033 -0.00076 -0.00043 -0.00023 D5 0.55810 -0.00003 -0.00010 -0.00118 -0.00127 0.55682 D6 -2.93779 -0.00004 -0.00031 -0.00193 -0.00223 -2.94002 D7 -2.77776 -0.00002 -0.00104 0.00052 -0.00052 -2.77828 D8 0.00953 -0.00003 -0.00125 -0.00022 -0.00147 0.00806 D9 -0.55507 0.00000 0.00059 -0.00051 0.00007 -0.55499 D10 2.93714 0.00002 0.00042 0.00101 0.00142 2.93856 D11 2.77934 0.00001 0.00085 -0.00035 0.00050 2.77984 D12 -0.01164 0.00003 0.00068 0.00116 0.00185 -0.00980 D13 0.52880 -0.00002 -0.00035 -0.00008 -0.00041 0.52838 D14 2.71047 -0.00005 0.00261 -0.00079 0.00181 2.71228 D15 -1.57954 -0.00003 0.00241 -0.00069 0.00172 -1.57781 D16 -2.94169 -0.00001 -0.00001 -0.00140 -0.00140 -2.94309 D17 -0.76002 -0.00004 0.00295 -0.00211 0.00082 -0.75919 D18 1.23316 -0.00002 0.00275 -0.00201 0.00074 1.23390 D19 0.00232 -0.00001 -0.00004 -0.00003 -0.00008 0.00225 D20 2.18081 0.00115 -0.00068 -0.00084 -0.00155 2.17925 D21 -2.08563 0.00074 0.00180 -0.00018 0.00160 -2.08403 D22 -2.17591 -0.00116 0.00071 0.00081 0.00156 -2.17435 D23 0.00257 0.00000 0.00008 0.00000 0.00008 0.00265 D24 2.01932 -0.00042 0.00255 0.00066 0.00323 2.02256 D25 2.09058 -0.00074 -0.00193 0.00011 -0.00179 2.08878 D26 -2.01413 0.00041 -0.00256 -0.00069 -0.00327 -2.01739 D27 0.00263 0.00000 -0.00009 -0.00003 -0.00012 0.00251 D28 -0.76076 -0.00090 -0.00449 0.00020 -0.00436 -0.76511 D29 -1.77181 -0.00126 -0.00450 0.00112 -0.00331 -1.77513 D30 1.44428 -0.00049 -0.00381 -0.00038 -0.00431 1.43997 D31 0.43322 -0.00086 -0.00381 0.00053 -0.00326 0.42995 D32 -2.77749 -0.00046 -0.00340 0.00046 -0.00300 -2.78049 D33 2.49463 -0.00083 -0.00340 0.00137 -0.00195 2.49268 D34 -0.53309 0.00004 0.00022 0.00072 0.00093 -0.53216 D35 2.94086 0.00001 0.00017 0.00131 0.00148 2.94234 D36 -2.71491 0.00008 -0.00241 0.00140 -0.00101 -2.71591 D37 0.75904 0.00005 -0.00245 0.00199 -0.00046 0.75859 D38 1.57512 0.00005 -0.00243 0.00120 -0.00122 1.57390 D39 -1.23412 0.00002 -0.00247 0.00179 -0.00067 -1.23479 D40 -1.44936 0.00050 0.00350 0.00039 0.00401 -1.44535 D41 -0.44006 0.00086 0.00370 -0.00049 0.00320 -0.43685 D42 0.75584 0.00093 0.00414 -0.00022 0.00399 0.75983 D43 1.76515 0.00128 0.00435 -0.00110 0.00318 1.76833 D44 2.77236 0.00048 0.00319 -0.00033 0.00292 2.77528 D45 -2.50152 0.00084 0.00340 -0.00121 0.00212 -2.49941 D46 0.04223 -0.00068 0.00481 -0.00004 0.00481 0.04704 D47 -1.82377 -0.00051 0.00439 0.00004 0.00449 -1.81928 D48 2.07725 -0.00017 0.00062 0.00171 0.00232 2.07957 D49 0.21125 0.00000 0.00021 0.00179 0.00200 0.21324 D50 -0.48349 0.00091 0.00504 -0.00011 0.00484 -0.47865 D51 1.27587 0.00132 0.00329 -0.00317 0.00004 1.27591 D52 -2.05194 -0.00061 0.00150 0.00073 0.00223 -2.04971 D53 -0.29258 -0.00020 -0.00025 -0.00233 -0.00257 -0.29515 D54 -0.03752 0.00071 -0.00449 0.00007 -0.00446 -0.04199 D55 1.82838 0.00055 -0.00410 0.00016 -0.00399 1.82438 D56 -2.07931 0.00017 -0.00047 -0.00164 -0.00210 -2.08141 D57 -0.21341 0.00001 -0.00009 -0.00154 -0.00163 -0.21504 D58 0.48676 -0.00090 -0.00487 0.00005 -0.00474 0.48202 D59 -1.26573 -0.00129 -0.00356 0.00288 -0.00060 -1.26633 D60 2.04837 0.00058 -0.00126 -0.00086 -0.00213 2.04624 D61 0.29588 0.00019 0.00006 0.00196 0.00201 0.29789 D62 -2.66683 -0.00032 0.00000 0.00015 0.00016 -2.66667 D63 -0.00229 0.00001 -0.00002 0.00018 0.00017 -0.00212 D64 0.00398 0.00000 -0.00027 -0.00005 -0.00033 0.00365 D65 2.66852 0.00032 -0.00029 -0.00002 -0.00032 2.66820 D66 -1.56531 0.00053 -0.00222 -0.00032 -0.00255 -1.56786 D67 -0.05688 0.00051 0.00012 0.00156 0.00167 -0.05521 D68 1.93276 0.00022 -0.00215 -0.00027 -0.00242 1.93034 D69 -2.84199 0.00019 0.00019 0.00161 0.00179 -2.84020 D70 1.56218 -0.00053 0.00226 0.00021 0.00249 1.56467 D71 0.06049 -0.00052 -0.00010 -0.00185 -0.00193 0.05856 D72 -1.94092 -0.00019 0.00242 0.00040 0.00283 -1.93808 D73 2.84058 -0.00019 0.00006 -0.00166 -0.00159 2.83899 D74 -2.58635 0.00035 -0.00317 -0.00325 -0.00643 -2.59279 D75 2.12509 -0.00071 -0.00217 -0.00320 -0.00536 2.11973 D76 1.66346 0.00026 -0.00123 -0.00267 -0.00389 1.65957 D77 0.09171 -0.00080 -0.00023 -0.00261 -0.00281 0.08890 D78 -0.36350 -0.00013 -0.00116 -0.00410 -0.00528 -0.36878 D79 -1.93525 -0.00119 -0.00016 -0.00405 -0.00420 -1.93945 D80 -1.66114 -0.00028 0.00127 0.00242 0.00368 -1.65746 D81 -0.09303 0.00081 0.00022 0.00271 0.00290 -0.09013 D82 2.58859 -0.00036 0.00316 0.00302 0.00618 2.59477 D83 -2.12648 0.00073 0.00211 0.00330 0.00541 -2.12108 D84 0.36599 0.00011 0.00105 0.00373 0.00478 0.37078 D85 1.93410 0.00120 0.00000 0.00402 0.00401 1.93811 D86 0.41427 0.00041 -0.00011 0.00322 0.00310 0.41738 D87 1.58672 0.00003 -0.00032 -0.00152 -0.00185 1.58487 D88 2.55267 0.00019 0.00019 0.00253 0.00272 2.55538 D89 -2.55807 -0.00018 -0.00003 -0.00221 -0.00224 -2.56031 D90 -1.59248 -0.00001 0.00057 0.00202 0.00259 -1.58989 D91 -0.42004 -0.00039 0.00035 -0.00273 -0.00236 -0.42240 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.014929 0.001800 NO RMS Displacement 0.002510 0.001200 NO Predicted change in Energy=-1.453707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122047 -0.804911 0.225208 2 6 0 -3.125862 0.625132 0.224259 3 6 0 -1.948783 1.276768 -0.033261 4 6 0 -0.623443 0.687067 0.372815 5 6 0 -0.619590 -0.852660 0.375169 6 6 0 -1.941239 -1.450333 -0.032125 7 1 0 -4.069900 -1.333328 0.251585 8 1 0 -4.076625 1.148400 0.249719 9 1 0 -1.926492 2.348483 -0.231712 10 1 0 0.187727 1.086520 -0.268587 11 1 0 0.195339 -1.249500 -0.262911 12 1 0 -1.912777 -2.522450 -0.227921 13 1 0 -0.393520 -1.217835 1.400718 14 1 0 -0.396637 1.056513 1.396687 15 6 0 -1.841836 0.597444 -2.133196 16 6 0 -1.840444 -0.780895 -2.130354 17 6 0 0.275496 -0.090689 -2.722830 18 8 0 -0.575753 1.073507 -2.536042 19 1 0 -2.599289 1.344667 -2.259986 20 1 0 -2.596929 -1.529398 -2.256992 21 1 0 0.637800 -0.091422 -3.757732 22 8 0 -0.573903 -1.255787 -2.534033 23 1 0 1.038930 -0.089313 -1.933229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430048 0.000000 3 C 2.403485 1.369840 0.000000 4 C 2.913899 2.507590 1.506377 0.000000 5 C 2.507400 2.913425 2.543233 1.539734 0.000000 6 C 1.370072 2.403460 2.727111 2.543431 1.506604 7 H 1.085517 2.174286 3.375334 3.996844 3.485822 8 H 2.174223 1.085545 2.150411 3.486036 3.996382 9 H 3.403237 2.148566 1.090162 2.196291 3.510501 10 H 3.843950 3.381664 2.157834 1.108583 2.196953 11 H 3.382449 3.844731 3.321449 2.196552 1.108484 12 H 2.148860 3.403427 3.804372 3.510593 2.196417 13 H 2.999531 3.499468 3.270808 2.176718 1.111850 14 H 3.502159 3.001557 2.121891 1.111866 2.176729 15 C 3.027806 2.684601 2.209670 2.787938 3.144611 16 C 2.681745 3.028765 2.939985 3.146721 2.788060 17 C 4.554596 4.557080 3.748485 3.316024 3.313515 18 O 4.199591 3.784622 2.861894 2.934801 3.491015 19 H 3.327184 2.639410 2.320792 3.356792 3.961250 20 H 2.638550 3.328420 3.638631 3.965255 3.360970 21 H 5.523524 5.525835 4.736458 4.388415 4.386500 22 O 3.782821 4.202205 3.815493 3.496698 2.937355 23 H 4.741799 4.744542 3.795060 2.946877 2.943143 6 7 8 9 10 6 C 0.000000 7 H 2.150670 0.000000 8 H 3.375311 2.481739 0.000000 9 H 3.804084 4.287599 2.508993 0.000000 10 H 3.320246 4.924798 4.296181 2.462485 0.000000 11 H 2.158369 4.296975 4.925687 4.177154 2.336039 12 H 1.090221 2.509406 4.287834 4.870953 4.175935 13 H 2.121915 3.853520 4.526492 4.211111 2.904218 14 H 3.272854 4.529400 3.855683 2.580954 1.765083 15 C 2.935604 3.792009 3.313023 2.586299 2.799123 16 C 2.204738 3.308972 3.793077 3.661318 3.326694 17 C 3.741984 5.410524 5.414089 4.123588 2.723387 18 O 3.808401 5.076691 4.474615 2.959729 2.392576 19 H 3.634339 3.955041 2.918846 2.360974 3.435080 20 H 2.320822 2.915656 3.955212 4.425969 4.307098 21 H 4.730563 6.307091 6.310517 4.996152 3.710019 22 O 2.857796 4.470758 5.079218 4.485636 3.346450 23 H 3.787872 5.693956 5.697903 4.199016 2.208656 11 12 13 14 15 11 H 0.000000 12 H 2.462880 0.000000 13 H 1.765055 2.581206 0.000000 14 H 2.902137 4.212720 2.274354 0.000000 15 C 3.325544 3.656342 4.228640 3.841798 0.000000 16 C 2.802024 2.580212 3.840959 4.230917 1.378343 17 C 2.720381 4.114192 4.326857 4.328771 2.303105 18 O 3.340369 4.477271 4.558676 3.936842 1.411342 19 H 4.304411 4.422124 4.983231 4.278547 1.071520 20 H 3.442595 2.360370 4.281463 4.987744 2.260298 21 H 3.708192 4.987474 5.379779 5.381063 3.043394 22 O 2.397867 2.952147 3.939066 4.563848 2.280962 23 H 2.201736 4.188175 3.800089 3.802908 2.968237 16 17 18 19 20 16 C 0.000000 17 C 2.303175 0.000000 18 O 2.280972 1.454258 0.000000 19 H 2.260678 3.246362 2.060203 0.000000 20 H 1.071711 3.246185 3.307285 2.874067 0.000000 21 H 3.043915 1.096487 2.079013 3.845041 3.844927 22 O 1.411596 1.454158 2.329295 3.307514 2.060158 23 H 2.967816 1.098318 2.079118 3.924246 3.924046 21 22 23 21 H 0.000000 22 O 2.078799 0.000000 23 H 1.868079 2.079148 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014302 0.722624 -0.698925 2 6 0 2.018701 -0.707395 -0.706920 3 6 0 1.131827 -1.363341 0.105269 4 6 0 0.699595 -0.778529 1.424490 5 6 0 0.696096 0.761173 1.433656 6 6 0 1.122734 1.363714 0.120347 7 1 0 2.580470 1.254519 -1.457140 8 1 0 2.587984 -1.227168 -1.471225 9 1 0 0.958963 -2.435123 0.005997 10 1 0 -0.291019 -1.180934 1.717251 11 1 0 -0.295625 1.155042 1.733813 12 1 0 0.944024 2.435727 0.034138 13 1 0 1.403714 1.125474 2.210040 14 1 0 1.406949 -1.148848 2.198286 15 6 0 -0.648155 -0.684330 -1.014218 16 6 0 -0.649503 0.693994 -1.007271 17 6 0 -2.350694 -0.003957 0.379605 18 8 0 -1.705460 -1.165025 -0.212393 19 1 0 -0.314185 -1.428760 -1.708799 20 1 0 -0.319081 1.445276 -1.696446 21 1 0 -3.405461 -0.004514 0.080019 22 8 0 -1.709733 1.164246 -0.202673 23 1 0 -2.144606 -0.008170 1.458406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8910364 1.0933566 1.0190118 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1592186704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000033 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.821077662590E-02 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9998 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 0.000069066 -0.000264302 -0.000036699 2 6 0.000024119 0.000230240 -0.000072734 3 6 -0.001014654 0.005829128 0.018686166 4 6 -0.000015290 0.000588659 0.000409168 5 6 -0.000033509 -0.000548351 0.000350388 6 6 -0.000984508 -0.005785526 0.018853575 7 1 0.000012783 0.000092403 -0.000016654 8 1 0.000002047 -0.000091862 -0.000012600 9 1 0.000023469 0.000082115 -0.000008880 10 1 -0.000401712 -0.000567808 -0.000415777 11 1 -0.000421173 0.000515646 -0.000431448 12 1 0.000020487 -0.000079357 -0.000004441 13 1 -0.000029295 0.000000514 -0.000096491 14 1 -0.000025669 -0.000007435 -0.000101828 15 6 0.000804264 -0.005925022 -0.018588240 16 6 0.000740761 0.005906971 -0.018769662 17 6 -0.000688152 -0.000009045 0.000508848 18 8 0.000363587 -0.000019250 0.000306940 19 1 -0.000026987 0.000037449 0.000019139 20 1 -0.000005729 -0.000026476 0.000015942 21 1 0.000155367 0.000005619 -0.000139763 22 8 0.000371706 0.000032202 0.000400087 23 1 0.001059021 0.000003488 -0.000855037 ------------------------------------------------------------------- Cartesian Forces: Max 0.018853575 RMS 0.004737558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017665428 RMS 0.002013239 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -2.40D-05 DEPred=-1.45D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 3.5844D+00 1.2999D-01 Trust test= 1.65D+00 RLast= 4.33D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00324 0.00779 0.01469 0.01608 0.01952 Eigenvalues --- 0.02088 0.02189 0.02368 0.02574 0.02633 Eigenvalues --- 0.03050 0.03156 0.03260 0.03669 0.03816 Eigenvalues --- 0.04021 0.04477 0.04536 0.05248 0.05348 Eigenvalues --- 0.05821 0.06452 0.06913 0.07312 0.09243 Eigenvalues --- 0.09806 0.09880 0.12036 0.13824 0.14574 Eigenvalues --- 0.14871 0.15054 0.15659 0.15879 0.16253 Eigenvalues --- 0.16865 0.20175 0.21215 0.22445 0.23684 Eigenvalues --- 0.25437 0.28705 0.29354 0.29889 0.31359 Eigenvalues --- 0.32531 0.32584 0.34112 0.34940 0.34978 Eigenvalues --- 0.35070 0.35188 0.36705 0.37421 0.37491 Eigenvalues --- 0.38580 0.40971 0.48252 0.51971 0.52124 Eigenvalues --- 0.589591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.85043549D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12065 -0.99938 -0.22939 0.10486 0.00325 Iteration 1 RMS(Cart)= 0.00421066 RMS(Int)= 0.00003862 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00003133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003133 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70240 0.00023 0.00116 0.00032 0.00147 2.70387 R2 2.58906 -0.00006 -0.00110 -0.00032 -0.00142 2.58764 R3 2.05133 -0.00006 0.00007 -0.00010 -0.00003 2.05130 R4 2.58862 0.00000 -0.00130 -0.00010 -0.00140 2.58723 R5 2.05138 -0.00005 0.00014 -0.00005 0.00009 2.05147 R6 2.84664 -0.00025 0.00089 0.00014 0.00103 2.84767 R7 2.06011 0.00008 0.00046 0.00018 0.00064 2.06074 R8 4.17567 0.01755 0.00000 0.00000 0.00000 4.17567 R9 2.90967 0.00047 0.00003 -0.00018 -0.00022 2.90946 R10 2.09492 0.00121 -0.00106 0.00051 -0.00058 2.09434 R11 2.10112 -0.00010 0.00024 -0.00027 -0.00003 2.10109 R12 2.84707 -0.00029 0.00103 -0.00009 0.00095 2.84802 R13 2.09473 0.00119 -0.00094 0.00049 -0.00048 2.09425 R14 2.10109 -0.00010 0.00041 -0.00030 0.00012 2.10121 R15 2.06022 0.00008 0.00048 0.00012 0.00061 2.06082 R16 4.16635 0.01767 0.00000 0.00000 0.00000 4.16635 R17 4.52131 0.00205 -0.00459 -0.00349 -0.00814 4.51318 R18 4.17376 0.00017 0.02048 0.01348 0.03397 4.20773 R19 4.53131 0.00203 -0.00545 -0.00414 -0.00965 4.52166 R20 4.16068 0.00018 0.02094 0.01374 0.03470 4.19538 R21 2.60469 -0.00026 -0.00052 0.00021 -0.00031 2.60438 R22 2.66705 -0.00040 -0.00129 0.00049 -0.00080 2.66625 R23 2.02488 0.00004 0.00058 0.00011 0.00070 2.02557 R24 2.02524 0.00002 0.00058 0.00007 0.00065 2.02589 R25 2.66753 -0.00040 -0.00123 0.00048 -0.00074 2.66679 R26 2.74815 -0.00056 -0.00018 0.00030 0.00016 2.74831 R27 2.07206 0.00018 -0.00018 0.00062 0.00044 2.07250 R28 2.74796 -0.00057 -0.00028 0.00022 -0.00001 2.74795 R29 2.07552 -0.00142 -0.00137 0.00026 -0.00098 2.07454 A1 2.06378 0.00005 -0.00021 -0.00020 -0.00042 2.06336 A2 2.07656 -0.00010 -0.00075 -0.00042 -0.00116 2.07540 A3 2.12681 0.00005 0.00100 0.00035 0.00135 2.12816 A4 2.06409 0.00005 -0.00016 -0.00013 -0.00030 2.06380 A5 2.07642 -0.00010 -0.00070 -0.00041 -0.00111 2.07531 A6 2.12668 0.00006 0.00069 0.00051 0.00121 2.12789 A7 2.11661 -0.00008 0.00075 0.00074 0.00149 2.11810 A8 2.11700 0.00007 0.00059 0.00010 0.00069 2.11769 A9 1.99976 0.00002 -0.00175 -0.00029 -0.00204 1.99772 A10 1.97586 0.00001 -0.00030 -0.00011 -0.00041 1.97546 A11 1.92491 0.00144 -0.00416 0.00011 -0.00402 1.92089 A12 1.87301 -0.00084 -0.00048 0.00029 -0.00018 1.87282 A13 1.93840 -0.00090 0.00384 -0.00062 0.00318 1.94158 A14 1.90748 0.00051 -0.00174 0.00027 -0.00147 1.90601 A15 1.83776 -0.00024 0.00292 0.00012 0.00305 1.84081 A16 1.97588 0.00005 -0.00032 -0.00006 -0.00038 1.97550 A17 1.93795 -0.00090 0.00326 -0.00040 0.00282 1.94077 A18 1.90748 0.00051 -0.00175 0.00025 -0.00150 1.90598 A19 1.92547 0.00143 -0.00359 0.00006 -0.00350 1.92197 A20 1.87280 -0.00087 -0.00046 0.00014 -0.00032 1.87248 A21 1.83785 -0.00024 0.00296 0.00005 0.00303 1.84088 A22 2.11577 -0.00007 0.00090 0.00068 0.00158 2.11735 A23 2.11706 0.00006 0.00085 -0.00001 0.00085 2.11791 A24 1.99958 0.00001 -0.00202 -0.00034 -0.00236 1.99721 A25 1.88901 0.00225 0.00405 0.00111 0.00520 1.89421 A26 2.12497 0.00167 0.00020 0.00326 0.00347 2.12843 A27 0.93454 -0.00064 -0.00129 -0.00043 -0.00174 0.93279 A28 1.88630 0.00224 0.00384 0.00113 0.00501 1.89132 A29 2.12908 0.00168 0.00031 0.00305 0.00337 2.13245 A30 0.93448 -0.00065 -0.00102 -0.00037 -0.00142 0.93306 A31 1.91452 -0.00001 0.00015 -0.00004 0.00011 1.91462 A32 2.34382 0.00021 0.00057 0.00033 0.00090 2.34472 A33 1.94458 -0.00005 -0.00083 0.00004 -0.00079 1.94379 A34 2.34264 0.00021 0.00099 0.00036 0.00135 2.34399 A35 1.91425 0.00000 -0.00012 0.00002 -0.00011 1.91413 A36 1.94398 -0.00006 -0.00069 -0.00003 -0.00072 1.94326 A37 1.89144 0.00005 -0.00190 0.00006 -0.00185 1.88959 A38 1.85753 0.00021 -0.00057 0.00003 -0.00059 1.85694 A39 1.88970 0.00016 0.00103 0.00086 0.00192 1.89163 A40 1.89126 0.00007 -0.00197 0.00009 -0.00190 1.88937 A41 2.03629 -0.00056 0.00168 -0.00173 -0.00009 2.03620 A42 1.88986 0.00014 0.00156 0.00084 0.00244 1.89230 A43 1.58838 0.00116 -0.00297 -0.00013 -0.00312 1.58526 A44 1.51005 -0.00039 0.00464 0.00267 0.00731 1.51736 A45 1.86683 -0.00005 0.00031 0.00026 0.00059 1.86742 A46 1.58689 0.00118 -0.00254 0.00003 -0.00253 1.58437 A47 1.50423 -0.00038 0.00479 0.00289 0.00768 1.51191 A48 1.86677 -0.00005 0.00048 0.00027 0.00076 1.86754 A49 1.11641 -0.00068 -0.00247 -0.00459 -0.00708 1.10933 A50 1.84900 0.00077 -0.00669 -0.00553 -0.01226 1.83673 A51 1.85294 0.00078 -0.00720 -0.00573 -0.01296 1.83998 D1 -0.00050 -0.00001 0.00083 -0.00096 -0.00013 -0.00063 D2 2.95354 0.00000 -0.00008 -0.00105 -0.00114 2.95240 D3 -2.95428 0.00000 0.00051 0.00052 0.00104 -2.95324 D4 -0.00023 0.00000 -0.00040 0.00043 0.00002 -0.00021 D5 0.55682 -0.00001 -0.00122 -0.00017 -0.00138 0.55544 D6 -2.94002 0.00002 -0.00251 0.00089 -0.00161 -2.94164 D7 -2.77828 -0.00003 -0.00109 -0.00179 -0.00288 -2.78116 D8 0.00806 0.00000 -0.00239 -0.00072 -0.00311 0.00495 D9 -0.55499 0.00002 -0.00009 0.00161 0.00151 -0.55349 D10 2.93856 -0.00001 0.00165 -0.00023 0.00141 2.93997 D11 2.77984 0.00003 0.00101 0.00181 0.00282 2.78265 D12 -0.00980 0.00000 0.00275 -0.00003 0.00272 -0.00708 D13 0.52838 -0.00002 -0.00028 -0.00098 -0.00125 0.52714 D14 2.71228 -0.00007 0.00132 -0.00179 -0.00050 2.71178 D15 -1.57781 -0.00009 0.00241 -0.00144 0.00096 -1.57685 D16 -2.94309 0.00002 -0.00151 0.00081 -0.00069 -2.94378 D17 -0.75919 -0.00003 0.00009 -0.00001 0.00006 -0.75914 D18 1.23390 -0.00004 0.00118 0.00034 0.00152 1.23542 D19 0.00225 -0.00001 -0.00008 -0.00012 -0.00020 0.00205 D20 2.17925 0.00121 -0.00250 -0.00041 -0.00293 2.17632 D21 -2.08403 0.00071 0.00192 -0.00043 0.00148 -2.08255 D22 -2.17435 -0.00123 0.00263 0.00031 0.00296 -2.17140 D23 0.00265 -0.00001 0.00021 0.00002 0.00023 0.00288 D24 2.02256 -0.00051 0.00463 0.00000 0.00464 2.02719 D25 2.08878 -0.00072 -0.00208 0.00036 -0.00171 2.08708 D26 -2.01739 0.00051 -0.00450 0.00007 -0.00444 -2.02183 D27 0.00251 0.00000 -0.00008 0.00005 -0.00003 0.00248 D28 -0.76511 -0.00084 -0.00440 0.00052 -0.00394 -0.76905 D29 -1.77513 -0.00127 -0.00509 0.00044 -0.00462 -1.77975 D30 1.43997 -0.00041 -0.00504 -0.00001 -0.00513 1.43484 D31 0.42995 -0.00084 -0.00573 -0.00009 -0.00581 0.42414 D32 -2.78049 -0.00041 -0.00346 0.00006 -0.00343 -2.78392 D33 2.49268 -0.00084 -0.00414 -0.00002 -0.00412 2.48856 D34 -0.53216 0.00002 0.00082 0.00064 0.00145 -0.53071 D35 2.94234 -0.00002 0.00153 -0.00040 0.00111 2.94345 D36 -2.71591 0.00006 -0.00044 0.00118 0.00075 -2.71516 D37 0.75859 0.00002 0.00026 0.00013 0.00042 0.75900 D38 1.57390 0.00009 -0.00188 0.00101 -0.00087 1.57302 D39 -1.23479 0.00005 -0.00118 -0.00003 -0.00121 -1.23600 D40 -1.44535 0.00042 0.00456 0.00000 0.00462 -1.44073 D41 -0.43685 0.00084 0.00547 0.00014 0.00560 -0.43125 D42 0.75983 0.00089 0.00389 -0.00034 0.00359 0.76342 D43 1.76833 0.00131 0.00480 -0.00020 0.00457 1.77290 D44 2.77528 0.00043 0.00326 -0.00012 0.00317 2.77846 D45 -2.49941 0.00084 0.00417 0.00002 0.00415 -2.49525 D46 0.04704 -0.00070 0.00517 -0.00055 0.00463 0.05167 D47 -1.81928 -0.00059 0.00468 -0.00082 0.00387 -1.81542 D48 2.07957 -0.00011 0.00276 0.00277 0.00550 2.08507 D49 0.21324 0.00000 0.00227 0.00250 0.00474 0.21798 D50 -0.47865 0.00088 0.00758 0.00074 0.00822 -0.47043 D51 1.27591 0.00129 0.00190 -0.00420 -0.00230 1.27361 D52 -2.04971 -0.00062 0.00282 0.00187 0.00464 -2.04508 D53 -0.29515 -0.00021 -0.00286 -0.00307 -0.00589 -0.30104 D54 -0.04199 0.00074 -0.00455 0.00038 -0.00417 -0.04616 D55 1.82438 0.00061 -0.00392 0.00064 -0.00328 1.82110 D56 -2.08141 0.00013 -0.00240 -0.00267 -0.00505 -2.08646 D57 -0.21504 0.00000 -0.00177 -0.00241 -0.00416 -0.21920 D58 0.48202 -0.00087 -0.00736 -0.00081 -0.00807 0.47396 D59 -1.26633 -0.00126 -0.00245 0.00386 0.00140 -1.26492 D60 2.04624 0.00059 -0.00279 -0.00174 -0.00447 2.04177 D61 0.29789 0.00021 0.00211 0.00293 0.00500 0.30289 D62 -2.66667 -0.00036 0.00007 -0.00072 -0.00064 -2.66731 D63 -0.00212 0.00001 0.00028 0.00018 0.00046 -0.00165 D64 0.00365 0.00000 -0.00048 0.00016 -0.00032 0.00333 D65 2.66820 0.00037 -0.00028 0.00106 0.00078 2.66898 D66 -1.56786 0.00061 -0.00275 0.00024 -0.00250 -1.57036 D67 -0.05521 0.00056 0.00120 0.00300 0.00419 -0.05102 D68 1.93034 0.00027 -0.00267 -0.00051 -0.00317 1.92716 D69 -2.84020 0.00021 0.00128 0.00224 0.00351 -2.83669 D70 1.56467 -0.00061 0.00260 -0.00026 0.00234 1.56701 D71 0.05856 -0.00057 -0.00164 -0.00329 -0.00491 0.05365 D72 -1.93808 -0.00025 0.00322 0.00054 0.00375 -1.93433 D73 2.83899 -0.00021 -0.00102 -0.00249 -0.00350 2.83549 D74 -2.59279 0.00043 -0.00745 -0.00409 -0.01156 -2.60435 D75 2.11973 -0.00066 -0.00573 -0.00476 -0.01049 2.10924 D76 1.65957 0.00022 -0.00391 -0.00423 -0.00814 1.65142 D77 0.08890 -0.00087 -0.00219 -0.00490 -0.00707 0.08183 D78 -0.36878 -0.00012 -0.00593 -0.00564 -0.01162 -0.38040 D79 -1.93945 -0.00122 -0.00421 -0.00631 -0.01055 -1.95000 D80 -1.65746 -0.00024 0.00358 0.00411 0.00768 -1.64978 D81 -0.09013 0.00088 0.00235 0.00501 0.00733 -0.08280 D82 2.59477 -0.00044 0.00707 0.00398 0.01107 2.60584 D83 -2.12108 0.00068 0.00584 0.00488 0.01072 -2.11036 D84 0.37078 0.00011 0.00524 0.00553 0.01082 0.38159 D85 1.93811 0.00124 0.00402 0.00643 0.01047 1.94858 D86 0.41738 0.00041 0.00348 0.00407 0.00745 0.42483 D87 1.58487 -0.00001 -0.00181 -0.00292 -0.00466 1.58020 D88 2.55538 0.00021 0.00298 0.00360 0.00649 2.56188 D89 -2.56031 -0.00021 -0.00231 -0.00339 -0.00563 -2.56593 D90 -1.58989 0.00001 0.00281 0.00315 0.00588 -1.58401 D91 -0.42240 -0.00040 -0.00248 -0.00384 -0.00624 -0.42864 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.026934 0.001800 NO RMS Displacement 0.004209 0.001200 NO Predicted change in Energy=-2.306433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124121 -0.805314 0.225567 2 6 0 -3.127833 0.625508 0.224533 3 6 0 -1.950780 1.276334 -0.031225 4 6 0 -0.624580 0.686875 0.374411 5 6 0 -0.620807 -0.852736 0.376606 6 6 0 -1.943406 -1.449978 -0.030094 7 1 0 -4.072677 -1.332553 0.249635 8 1 0 -4.079237 1.147817 0.247645 9 1 0 -1.926908 2.348550 -0.228632 10 1 0 0.183067 1.089515 -0.268909 11 1 0 0.190877 -1.252383 -0.263415 12 1 0 -1.913223 -2.522612 -0.224578 13 1 0 -0.395684 -1.216475 1.402941 14 1 0 -0.398722 1.054659 1.399074 15 6 0 -1.837487 0.597442 -2.130966 16 6 0 -1.836206 -0.780730 -2.128066 17 6 0 0.278100 -0.090658 -2.727781 18 8 0 -0.572076 1.073382 -2.534594 19 1 0 -2.594607 1.345667 -2.256946 20 1 0 -2.592173 -1.530448 -2.253520 21 1 0 0.628510 -0.091719 -3.767015 22 8 0 -0.570105 -1.255459 -2.531940 23 1 0 1.050298 -0.088705 -1.947482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430828 0.000000 3 C 2.403317 1.369102 0.000000 4 C 2.914874 2.508487 1.506921 0.000000 5 C 2.508316 2.914363 2.543245 1.539618 0.000000 6 C 1.369322 2.403194 2.726322 2.543436 1.507107 7 H 1.085503 2.174250 3.374555 3.997878 3.487370 8 H 2.174271 1.085592 2.150491 3.487577 3.997447 9 H 3.403892 2.148593 1.090498 2.195651 3.510050 10 H 3.843486 3.379474 2.155156 1.108275 2.198919 11 H 3.380561 3.844269 3.321900 2.198298 1.108231 12 H 2.148957 3.404062 3.804049 3.510014 2.195506 13 H 2.999938 3.499454 3.269442 2.175547 1.111912 14 H 3.502060 3.001960 2.122212 1.111851 2.175528 15 C 3.029258 2.685918 2.209670 2.784969 3.141854 16 C 2.683080 3.029938 2.939623 3.143930 2.784917 17 C 4.561591 4.563927 3.756060 3.323098 3.320544 18 O 4.202491 3.787514 2.865113 2.935040 3.491045 19 H 3.327158 2.638313 2.318006 3.352470 3.957835 20 H 2.637169 3.328035 3.637032 3.961561 3.356060 21 H 5.525593 5.527837 4.741354 4.396346 4.394262 22 O 3.785429 4.204539 3.817042 3.496070 2.936732 23 H 4.760405 4.762827 3.813377 2.966130 2.962722 6 7 8 9 10 6 C 0.000000 7 H 2.150774 0.000000 8 H 3.374529 2.480379 0.000000 9 H 3.803749 4.287608 2.510203 0.000000 10 H 3.320835 4.924089 4.293886 2.457394 0.000000 11 H 2.156072 4.295060 4.925040 4.177672 2.341917 12 H 1.090541 2.510848 4.287967 4.871183 4.176585 13 H 2.122158 3.855368 4.526935 4.209047 2.906480 14 H 3.271357 4.529673 3.857546 2.580491 1.766879 15 C 2.935440 3.793180 3.314535 2.587131 2.791420 16 C 2.204738 3.310554 3.794006 3.661758 3.321407 17 C 3.749714 5.416324 5.419720 4.130078 2.729082 18 O 3.810566 5.078845 4.477340 2.962952 2.388269 19 H 3.632982 3.954807 2.918260 2.359163 3.425401 20 H 2.317541 2.914933 3.954780 4.425988 4.301725 21 H 4.735420 6.306687 6.310057 5.000523 3.718935 22 O 2.860599 4.473378 5.080928 4.487206 3.344768 23 H 3.806797 5.711335 5.714866 4.214074 2.226634 11 12 13 14 15 11 H 0.000000 12 H 2.458094 0.000000 13 H 1.766942 2.580259 0.000000 14 H 2.904125 4.210324 2.271139 0.000000 15 C 3.320220 3.657156 4.225823 3.839307 0.000000 16 C 2.794360 2.581347 3.838357 4.227971 1.378176 17 C 2.725860 4.120961 4.334087 4.335986 2.303340 18 O 3.339093 4.479512 4.558370 3.937531 1.410921 19 H 4.299181 4.422487 4.979418 4.274702 1.071888 20 H 3.432667 2.358382 4.277013 4.983518 2.261081 21 H 3.716703 4.991845 5.389109 5.390535 3.038542 22 O 2.392762 2.955260 3.938937 4.562772 2.280412 23 H 2.220098 4.204136 3.819432 3.821830 2.973847 16 17 18 19 20 16 C 0.000000 17 C 2.303508 0.000000 18 O 2.280575 1.454342 0.000000 19 H 2.261271 3.246100 2.059577 0.000000 20 H 1.072054 3.245980 3.307526 2.876118 0.000000 21 H 3.039033 1.096721 2.077915 3.838603 3.838412 22 O 1.411203 1.454155 2.328843 3.307580 2.059586 23 H 2.973788 1.097798 2.080204 3.929189 3.929361 21 22 23 21 H 0.000000 22 O 2.077590 0.000000 23 H 1.867784 2.080531 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016491 0.722450 -0.699353 2 6 0 2.020577 -0.708353 -0.706653 3 6 0 1.134111 -1.362996 0.105789 4 6 0 0.699550 -0.777765 1.424679 5 6 0 0.696164 0.761826 1.432977 6 6 0 1.125465 1.363278 0.119460 7 1 0 2.582144 1.252743 -1.459052 8 1 0 2.589139 -1.227593 -1.471922 9 1 0 0.961162 -2.435306 0.008698 10 1 0 -0.290993 -1.183077 1.712465 11 1 0 -0.295576 1.158784 1.728022 12 1 0 0.947081 2.435787 0.034713 13 1 0 1.404108 1.124955 2.209702 14 1 0 1.407130 -1.146158 2.199165 15 6 0 -0.647959 -0.684712 -1.010812 16 6 0 -0.649016 0.693449 -1.004558 17 6 0 -2.356907 -0.003497 0.375125 18 8 0 -1.706525 -1.164771 -0.211012 19 1 0 -0.312800 -1.430509 -1.703919 20 1 0 -0.317014 1.445584 -1.692576 21 1 0 -3.408002 -0.003683 0.062083 22 8 0 -1.710036 1.164052 -0.201897 23 1 0 -2.164744 -0.007848 1.455964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8932095 1.0919551 1.0172643 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1100166036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000233 0.000257 0.000066 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.824584549105E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9998 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 -0.000271093 0.000339612 -0.000075662 2 6 -0.000339248 -0.000335680 -0.000092170 3 6 -0.000493388 0.006308390 0.018940114 4 6 -0.000530061 0.000637452 0.000336176 5 6 -0.000480396 -0.000551702 0.000320477 6 6 -0.000425589 -0.006288534 0.019119658 7 1 0.000059617 0.000019107 0.000035119 8 1 0.000068001 -0.000041608 0.000034293 9 1 -0.000093201 -0.000032056 -0.000013593 10 1 -0.000031862 -0.000798552 -0.000299702 11 1 -0.000106862 0.000720060 -0.000306827 12 1 -0.000122511 0.000021847 -0.000027778 13 1 0.000088653 -0.000113623 -0.000227831 14 1 0.000091012 0.000118541 -0.000204470 15 6 0.000376072 -0.005983825 -0.018827604 16 6 0.000410971 0.005980370 -0.018978268 17 6 -0.000972653 0.000036989 0.000127935 18 8 0.000689541 0.000164613 0.000416804 19 1 0.000045012 -0.000103563 0.000026630 20 1 0.000059309 0.000125764 0.000002971 21 1 0.000355529 0.000008486 -0.000125423 22 8 0.000702117 -0.000208461 0.000491336 23 1 0.000921031 -0.000023628 -0.000672184 ------------------------------------------------------------------- Cartesian Forces: Max 0.019119658 RMS 0.004812244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017907222 RMS 0.002043243 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -3.51D-05 DEPred=-2.31D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 3.5844D+00 2.2234D-01 Trust test= 1.52D+00 RLast= 7.41D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00262 0.00600 0.01471 0.01626 0.01947 Eigenvalues --- 0.02087 0.02181 0.02235 0.02574 0.02633 Eigenvalues --- 0.02721 0.03175 0.03249 0.03366 0.03818 Eigenvalues --- 0.04048 0.04464 0.04588 0.05192 0.05359 Eigenvalues --- 0.05816 0.06445 0.06905 0.07398 0.09235 Eigenvalues --- 0.09448 0.09815 0.11915 0.13832 0.14584 Eigenvalues --- 0.14874 0.15568 0.15657 0.15885 0.16239 Eigenvalues --- 0.16883 0.20187 0.21308 0.22478 0.23769 Eigenvalues --- 0.25338 0.28728 0.29418 0.29905 0.31347 Eigenvalues --- 0.32525 0.32558 0.34000 0.34974 0.35001 Eigenvalues --- 0.35073 0.35181 0.36746 0.37454 0.37600 Eigenvalues --- 0.39600 0.40972 0.50686 0.52118 0.52512 Eigenvalues --- 0.623371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.05048613D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.13199 -2.85071 0.06925 0.76624 -0.11678 Iteration 1 RMS(Cart)= 0.00739003 RMS(Int)= 0.00014013 Iteration 2 RMS(Cart)= 0.00007394 RMS(Int)= 0.00011599 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011599 Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70387 -0.00004 0.00270 -0.00084 0.00188 2.70575 R2 2.58764 0.00033 -0.00184 0.00044 -0.00139 2.58626 R3 2.05130 -0.00006 -0.00035 0.00012 -0.00024 2.05107 R4 2.58723 0.00038 -0.00170 0.00022 -0.00147 2.58575 R5 2.05147 -0.00008 -0.00022 0.00002 -0.00020 2.05127 R6 2.84767 -0.00040 0.00100 -0.00077 0.00022 2.84789 R7 2.06074 -0.00003 0.00114 -0.00032 0.00082 2.06156 R8 4.17567 0.01780 0.00000 0.00000 0.00000 4.17567 R9 2.90946 0.00056 0.00132 -0.00121 -0.00017 2.90928 R10 2.09434 0.00124 0.00026 -0.00099 -0.00082 2.09352 R11 2.10109 -0.00013 -0.00076 -0.00015 -0.00091 2.10018 R12 2.84802 -0.00043 0.00091 -0.00064 0.00026 2.84828 R13 2.09425 0.00121 0.00041 -0.00092 -0.00060 2.09365 R14 2.10121 -0.00016 -0.00054 -0.00020 -0.00074 2.10047 R15 2.06082 -0.00002 0.00113 -0.00026 0.00086 2.06169 R16 4.16635 0.01791 0.00000 0.00000 0.00000 4.16635 R17 4.51318 0.00212 -0.01696 -0.00276 -0.01978 4.49340 R18 4.20773 0.00006 0.03917 0.01593 0.05536 4.26309 R19 4.52166 0.00211 -0.01925 -0.00335 -0.02267 4.49900 R20 4.19538 0.00007 0.03999 0.01650 0.05674 4.25211 R21 2.60438 -0.00028 -0.00028 -0.00060 -0.00088 2.60350 R22 2.66625 -0.00002 -0.00016 0.00031 0.00014 2.66640 R23 2.02557 -0.00011 0.00080 -0.00042 0.00038 2.02596 R24 2.02589 -0.00013 0.00065 -0.00038 0.00027 2.02616 R25 2.66679 -0.00003 -0.00026 0.00038 0.00011 2.66690 R26 2.74831 -0.00051 -0.00030 -0.00054 -0.00097 2.74734 R27 2.07250 0.00023 0.00148 -0.00003 0.00145 2.07395 R28 2.74795 -0.00052 -0.00053 -0.00051 -0.00115 2.74680 R29 2.07454 -0.00135 -0.00033 -0.00114 -0.00127 2.07327 A1 2.06336 0.00010 -0.00026 0.00017 -0.00012 2.06325 A2 2.07540 -0.00004 -0.00209 0.00046 -0.00162 2.07378 A3 2.12816 -0.00005 0.00213 -0.00028 0.00186 2.13002 A4 2.06380 0.00008 -0.00013 0.00005 -0.00010 2.06370 A5 2.07531 -0.00005 -0.00206 0.00045 -0.00160 2.07371 A6 2.12789 -0.00003 0.00206 -0.00036 0.00172 2.12961 A7 2.11810 -0.00018 0.00221 -0.00085 0.00132 2.11942 A8 2.11769 0.00002 0.00078 -0.00043 0.00037 2.11806 A9 1.99772 0.00017 -0.00240 0.00056 -0.00182 1.99590 A10 1.97546 0.00007 -0.00040 0.00036 0.00000 1.97546 A11 1.92089 0.00150 -0.00222 -0.00024 -0.00239 1.91849 A12 1.87282 -0.00087 0.00043 0.00061 0.00102 1.87385 A13 1.94158 -0.00097 -0.00148 -0.00086 -0.00245 1.93912 A14 1.90601 0.00056 0.00051 0.00032 0.00084 1.90685 A15 1.84081 -0.00033 0.00356 -0.00017 0.00340 1.84421 A16 1.97550 0.00010 -0.00034 0.00030 0.00001 1.97551 A17 1.94077 -0.00095 -0.00137 -0.00088 -0.00237 1.93840 A18 1.90598 0.00056 0.00036 0.00037 0.00074 1.90671 A19 1.92197 0.00147 -0.00192 -0.00024 -0.00210 1.91987 A20 1.87248 -0.00089 0.00018 0.00072 0.00089 1.87337 A21 1.84088 -0.00032 0.00345 -0.00025 0.00322 1.84410 A22 2.11735 -0.00018 0.00222 -0.00073 0.00145 2.11881 A23 2.11791 -0.00001 0.00082 -0.00034 0.00049 2.11840 A24 1.99721 0.00020 -0.00269 0.00076 -0.00191 1.99531 A25 1.89421 0.00222 0.00768 0.00143 0.00921 1.90342 A26 2.12843 0.00170 0.01142 0.00384 0.01526 2.14370 A27 0.93279 -0.00062 -0.00052 -0.00165 -0.00227 0.93052 A28 1.89132 0.00222 0.00709 0.00170 0.00889 1.90021 A29 2.13245 0.00170 0.01100 0.00367 0.01467 2.14712 A30 0.93306 -0.00063 -0.00013 -0.00168 -0.00191 0.93115 A31 1.91462 -0.00005 0.00005 0.00000 -0.00004 1.91459 A32 2.34472 0.00020 0.00131 0.00012 0.00147 2.34619 A33 1.94379 0.00000 -0.00070 -0.00014 -0.00080 1.94299 A34 2.34399 0.00017 0.00185 -0.00010 0.00179 2.34578 A35 1.91413 0.00001 -0.00025 0.00026 -0.00008 1.91405 A36 1.94326 -0.00002 -0.00065 -0.00018 -0.00080 1.94246 A37 1.88959 0.00012 -0.00176 0.00063 -0.00111 1.88848 A38 1.85694 0.00025 -0.00017 0.00068 0.00036 1.85730 A39 1.89163 0.00011 0.00365 -0.00025 0.00350 1.89513 A40 1.88937 0.00013 -0.00168 0.00064 -0.00102 1.88835 A41 2.03620 -0.00064 -0.00390 -0.00108 -0.00511 2.03109 A42 1.89230 0.00009 0.00411 -0.00046 0.00378 1.89608 A43 1.58526 0.00124 -0.00237 -0.00040 -0.00279 1.58247 A44 1.51736 -0.00041 0.00797 0.00381 0.01172 1.52908 A45 1.86742 -0.00004 0.00067 -0.00002 0.00068 1.86810 A46 1.58437 0.00125 -0.00120 -0.00051 -0.00175 1.58262 A47 1.51191 -0.00039 0.00865 0.00410 0.01271 1.52462 A48 1.86754 -0.00007 0.00099 -0.00021 0.00079 1.86833 A49 1.10933 -0.00066 -0.01287 -0.00626 -0.01905 1.09028 A50 1.83673 0.00082 -0.01919 -0.00456 -0.02392 1.81281 A51 1.83998 0.00083 -0.01992 -0.00473 -0.02480 1.81518 D1 -0.00063 -0.00001 -0.00061 0.00096 0.00034 -0.00028 D2 2.95240 0.00001 -0.00111 0.00177 0.00066 2.95306 D3 -2.95324 -0.00001 0.00044 -0.00104 -0.00060 -2.95384 D4 -0.00021 0.00000 -0.00006 -0.00023 -0.00029 -0.00050 D5 0.55544 -0.00001 -0.00276 -0.00016 -0.00292 0.55252 D6 -2.94164 0.00007 -0.00209 -0.00107 -0.00316 -2.94480 D7 -2.78116 -0.00001 -0.00433 0.00198 -0.00235 -2.78351 D8 0.00495 0.00007 -0.00366 0.00107 -0.00259 0.00236 D9 -0.55349 0.00002 0.00357 -0.00135 0.00223 -0.55126 D10 2.93997 -0.00005 0.00204 0.00102 0.00306 2.94303 D11 2.78265 0.00001 0.00457 -0.00228 0.00229 2.78494 D12 -0.00708 -0.00006 0.00303 0.00009 0.00312 -0.00396 D13 0.52714 -0.00002 -0.00299 0.00092 -0.00206 0.52508 D14 2.71178 -0.00007 -0.00699 -0.00013 -0.00716 2.70462 D15 -1.57685 -0.00017 -0.00368 -0.00013 -0.00381 -1.58066 D16 -2.94378 0.00003 -0.00102 -0.00147 -0.00247 -2.94625 D17 -0.75914 -0.00003 -0.00503 -0.00252 -0.00757 -0.76671 D18 1.23542 -0.00012 -0.00172 -0.00251 -0.00422 1.23120 D19 0.00205 0.00000 -0.00026 -0.00005 -0.00031 0.00173 D20 2.17632 0.00128 -0.00418 -0.00083 -0.00495 2.17138 D21 -2.08255 0.00067 -0.00055 -0.00142 -0.00196 -2.08451 D22 -2.17140 -0.00129 0.00419 0.00067 0.00479 -2.16660 D23 0.00288 -0.00001 0.00028 -0.00011 0.00016 0.00304 D24 2.02719 -0.00062 0.00390 -0.00070 0.00315 2.03034 D25 2.08708 -0.00067 0.00040 0.00117 0.00156 2.08863 D26 -2.02183 0.00061 -0.00352 0.00039 -0.00308 -2.02491 D27 0.00248 0.00000 0.00011 -0.00019 -0.00009 0.00239 D28 -0.76905 -0.00084 0.00073 0.00078 0.00163 -0.76742 D29 -1.77975 -0.00129 -0.00262 0.00196 -0.00068 -1.78042 D30 1.43484 -0.00034 -0.00262 0.00044 -0.00195 1.43288 D31 0.42414 -0.00079 -0.00597 0.00162 -0.00427 0.41987 D32 -2.78392 -0.00038 -0.00058 0.00028 -0.00023 -2.78415 D33 2.48856 -0.00083 -0.00393 0.00146 -0.00254 2.48602 D34 -0.53071 0.00002 0.00305 -0.00030 0.00274 -0.52798 D35 2.94345 -0.00002 0.00183 0.00074 0.00256 2.94601 D36 -2.71516 0.00005 0.00664 0.00082 0.00749 -2.70767 D37 0.75900 0.00001 0.00542 0.00186 0.00731 0.76631 D38 1.57302 0.00017 0.00343 0.00084 0.00427 1.57729 D39 -1.23600 0.00013 0.00222 0.00188 0.00409 -1.23191 D40 -1.44073 0.00037 0.00226 -0.00027 0.00178 -1.43895 D41 -0.43125 0.00080 0.00574 -0.00136 0.00430 -0.42696 D42 0.76342 0.00090 -0.00069 -0.00071 -0.00151 0.76191 D43 1.77290 0.00133 0.00279 -0.00179 0.00100 1.77390 D44 2.77846 0.00039 0.00043 -0.00011 0.00025 2.77870 D45 -2.49525 0.00083 0.00391 -0.00120 0.00276 -2.49249 D46 0.05167 -0.00075 -0.00019 -0.00120 -0.00149 0.05018 D47 -1.81542 -0.00064 -0.00094 -0.00120 -0.00228 -1.81770 D48 2.08507 -0.00011 0.00887 0.00263 0.01143 2.09650 D49 0.21798 0.00000 0.00812 0.00264 0.01064 0.22862 D50 -0.47043 0.00081 0.00830 -0.00091 0.00723 -0.46320 D51 1.27361 0.00125 -0.00802 -0.00537 -0.01304 1.26057 D52 -2.04508 -0.00065 0.00641 0.00097 0.00711 -2.03797 D53 -0.30104 -0.00020 -0.00991 -0.00348 -0.01317 -0.31421 D54 -0.04616 0.00079 0.00070 0.00092 0.00170 -0.04446 D55 1.82110 0.00065 0.00168 0.00072 0.00254 1.82365 D56 -2.08646 0.00014 -0.00823 -0.00253 -0.01070 -2.09716 D57 -0.21920 0.00000 -0.00725 -0.00273 -0.00985 -0.22906 D58 0.47396 -0.00081 -0.00824 0.00079 -0.00729 0.46666 D59 -1.26492 -0.00123 0.00700 0.00502 0.01168 -1.25324 D60 2.04177 0.00063 -0.00665 -0.00062 -0.00698 2.03478 D61 0.30289 0.00021 0.00860 0.00361 0.01199 0.31488 D62 -2.66731 -0.00040 -0.00156 0.00011 -0.00144 -2.66875 D63 -0.00165 0.00001 0.00070 0.00002 0.00073 -0.00093 D64 0.00333 0.00000 -0.00001 0.00000 -0.00001 0.00332 D65 2.66898 0.00041 0.00225 -0.00009 0.00216 2.67114 D66 -1.57036 0.00067 -0.00031 0.00061 0.00034 -1.57002 D67 -0.05102 0.00062 0.00730 0.00447 0.01174 -0.03928 D68 1.92716 0.00031 -0.00201 0.00063 -0.00135 1.92581 D69 -2.83669 0.00026 0.00560 0.00448 0.01005 -2.82663 D70 1.56701 -0.00066 0.00027 -0.00037 -0.00013 1.56688 D71 0.05365 -0.00064 -0.00840 -0.00451 -0.01289 0.04076 D72 -1.93433 -0.00030 0.00270 -0.00045 0.00222 -1.93212 D73 2.83549 -0.00028 -0.00597 -0.00459 -0.01054 2.82495 D74 -2.60435 0.00055 -0.01513 -0.00488 -0.02007 -2.62442 D75 2.10924 -0.00063 -0.01506 -0.00563 -0.02070 2.08854 D76 1.65142 0.00020 -0.01224 -0.00627 -0.01853 1.63289 D77 0.08183 -0.00098 -0.01218 -0.00702 -0.01916 0.06266 D78 -0.38040 -0.00009 -0.01873 -0.00597 -0.02486 -0.40526 D79 -1.95000 -0.00126 -0.01866 -0.00672 -0.02549 -1.97549 D80 -1.64978 -0.00021 0.01123 0.00632 0.01756 -1.63222 D81 -0.08280 0.00098 0.01257 0.00705 0.01958 -0.06321 D82 2.60584 -0.00055 0.01417 0.00493 0.01916 2.62501 D83 -2.11036 0.00064 0.01550 0.00566 0.02119 -2.08917 D84 0.38159 0.00009 0.01741 0.00615 0.02371 0.40530 D85 1.94858 0.00129 0.01875 0.00688 0.02573 1.97430 D86 0.42483 0.00040 0.01316 0.00430 0.01707 0.44190 D87 1.58020 0.00000 -0.00746 -0.00395 -0.01104 1.56917 D88 2.56188 0.00020 0.01100 0.00415 0.01477 2.57664 D89 -2.56593 -0.00020 -0.00963 -0.00409 -0.01334 -2.57928 D90 -1.58401 0.00000 0.00932 0.00386 0.01280 -1.57121 D91 -0.42864 -0.00041 -0.01131 -0.00438 -0.01530 -0.44394 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.051670 0.001800 NO RMS Displacement 0.007391 0.001200 NO Predicted change in Energy=-5.911256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127933 -0.805828 0.224969 2 6 0 -3.131511 0.625989 0.224088 3 6 0 -1.954284 1.276248 -0.028108 4 6 0 -0.628127 0.686708 0.377992 5 6 0 -0.624342 -0.852811 0.380012 6 6 0 -1.947025 -1.450085 -0.026875 7 1 0 -4.077331 -1.331384 0.246858 8 1 0 -4.083663 1.146810 0.244862 9 1 0 -1.928921 2.349390 -0.222678 10 1 0 0.176927 1.086725 -0.269458 11 1 0 0.184909 -1.249826 -0.264163 12 1 0 -1.915312 -2.523624 -0.218669 13 1 0 -0.397731 -1.217307 1.405327 14 1 0 -0.400908 1.055103 1.401610 15 6 0 -1.831092 0.597413 -2.127310 16 6 0 -1.829834 -0.780293 -2.124138 17 6 0 0.281468 -0.090626 -2.735657 18 8 0 -0.564801 1.073233 -2.528573 19 1 0 -2.587192 1.346892 -2.253689 20 1 0 -2.584523 -1.531497 -2.249630 21 1 0 0.612095 -0.092248 -3.782158 22 8 0 -0.562567 -1.255026 -2.524541 23 1 0 1.071920 -0.087976 -1.974825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431822 0.000000 3 C 2.403444 1.368322 0.000000 4 C 2.915495 2.508846 1.507039 0.000000 5 C 2.508827 2.914972 2.543266 1.539526 0.000000 6 C 1.368589 2.403346 2.726343 2.543481 1.507244 7 H 1.085378 2.174030 3.373824 3.998363 3.488538 8 H 2.174077 1.085486 2.150703 3.488574 3.997956 9 H 3.404911 2.148473 1.090932 2.194853 3.509879 10 H 3.840353 3.376630 2.153190 1.107843 2.196735 11 H 3.378063 3.841317 3.318572 2.196260 1.107912 12 H 2.148974 3.405178 3.804848 3.509856 2.194684 13 H 3.002759 3.502374 3.270384 2.175724 1.111522 14 H 3.504884 3.004479 2.122728 1.111367 2.175712 15 C 3.030528 2.687188 2.209670 2.780582 3.137843 16 C 2.684030 3.030868 2.939080 3.139562 2.780150 17 C 4.571743 4.574063 3.767990 3.335629 3.332988 18 O 4.205058 3.790141 2.867787 2.932837 3.488991 19 H 3.327214 2.637302 2.314903 3.346570 3.953209 20 H 2.635437 3.327645 3.635353 3.956301 3.349320 21 H 5.527574 5.529960 4.748891 4.410416 4.408048 22 O 3.787173 4.206263 3.817905 3.492753 2.932920 23 H 4.795119 4.797270 3.848210 3.004337 3.001255 6 7 8 9 10 6 C 0.000000 7 H 2.151098 0.000000 8 H 3.373859 2.478203 0.000000 9 H 3.804560 4.287684 2.511515 0.000000 10 H 3.317442 4.920625 4.291942 2.455831 0.000000 11 H 2.154427 4.293541 4.921756 4.174249 2.336570 12 H 1.090999 2.512465 4.288204 4.873035 4.173088 13 H 2.122664 3.859342 4.530102 4.209070 2.905805 14 H 3.272157 4.532644 3.861238 2.578432 1.768435 15 C 2.935561 3.795066 3.317094 2.589714 2.779061 16 C 2.204738 3.313091 3.795476 3.663371 3.309484 17 C 3.761890 5.425312 5.428546 4.141806 2.734816 18 O 3.812633 5.081641 4.481043 2.967584 2.377802 19 H 3.632024 3.955555 2.919284 2.358672 3.412509 20 H 2.313801 2.915643 3.955153 4.427147 4.289729 21 H 4.742886 6.305486 6.308906 5.008817 3.730738 22 O 2.862361 4.476611 5.082964 4.489689 3.334073 23 H 3.842380 5.744278 5.747325 4.244504 2.255928 11 12 13 14 15 11 H 0.000000 12 H 2.456738 0.000000 13 H 1.768538 2.578154 0.000000 14 H 2.903563 4.210227 2.272415 0.000000 15 C 3.308757 3.659355 4.222234 3.835125 0.000000 16 C 2.781934 2.584051 3.833931 4.223909 1.377711 17 C 2.731547 4.132863 4.344936 4.346873 2.303561 18 O 3.329598 4.482959 4.555223 3.933641 1.410996 19 H 4.287856 4.424209 4.975667 4.269215 1.072090 20 H 3.419236 2.357321 4.270771 4.978978 2.261610 21 H 3.728104 4.999783 5.403286 5.405001 3.030399 22 O 2.380768 2.959106 3.933504 4.558233 2.280017 23 H 2.250121 4.235567 3.854956 3.856963 2.986719 16 17 18 19 20 16 C 0.000000 17 C 2.303734 0.000000 18 O 2.280227 1.453830 0.000000 19 H 2.261701 3.244682 2.059252 0.000000 20 H 1.072199 3.244417 3.307825 2.878393 0.000000 21 H 3.030751 1.097488 2.077234 3.826588 3.826023 22 O 1.411261 1.453545 2.328263 3.307936 2.059203 23 H 2.986934 1.097126 2.081802 3.940268 3.940666 21 22 23 21 H 0.000000 22 O 2.076893 0.000000 23 H 1.864915 2.082245 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019250 0.721907 -0.699883 2 6 0 2.023119 -0.709898 -0.705564 3 6 0 1.137123 -1.362995 0.107319 4 6 0 0.699503 -0.776296 1.424680 5 6 0 0.696253 0.763212 1.431358 6 6 0 1.129135 1.363314 0.118241 7 1 0 2.585783 1.249658 -1.460518 8 1 0 2.592177 -1.228516 -1.470735 9 1 0 0.965675 -2.436294 0.013675 10 1 0 -0.293769 -1.178501 1.705674 11 1 0 -0.298180 1.158028 1.718924 12 1 0 0.952501 2.436678 0.034758 13 1 0 1.400463 1.127722 2.210268 14 1 0 1.403266 -1.144677 2.201951 15 6 0 -0.647065 -0.685542 -1.006401 16 6 0 -0.647628 0.692159 -1.001372 17 6 0 -2.367283 -0.002683 0.365074 18 8 0 -1.706475 -1.164483 -0.206918 19 1 0 -0.311088 -1.433346 -1.697261 20 1 0 -0.314382 1.445031 -1.688207 21 1 0 -3.411998 -0.002368 0.028843 22 8 0 -1.708573 1.163766 -0.199099 23 1 0 -2.204495 -0.006753 1.450049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8966872 1.0903825 1.0149528 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0629038725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000484 0.000598 0.000100 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.831387366213E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9998 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 -0.000534125 0.001044306 0.000004919 2 6 -0.000674075 -0.001065118 -0.000081114 3 6 -0.000175994 0.006892040 0.019307113 4 6 -0.000797926 0.000444016 0.000144037 5 6 -0.000733384 -0.000396439 0.000206330 6 6 -0.000121535 -0.006828966 0.019460091 7 1 0.000085079 -0.000109917 0.000024919 8 1 0.000089748 0.000077112 0.000037216 9 1 -0.000191178 -0.000192114 -0.000081183 10 1 0.000352985 -0.000547342 -0.000222510 11 1 0.000211167 0.000489962 -0.000208174 12 1 -0.000234705 0.000196123 -0.000084948 13 1 0.000152381 -0.000180253 -0.000194410 14 1 0.000159961 0.000196267 -0.000136848 15 6 0.000231173 -0.005870824 -0.019154375 16 6 0.000326778 0.005866621 -0.019283865 17 6 -0.000566361 0.000089071 -0.000508823 18 8 0.000665964 0.000455676 0.000502336 19 1 0.000074764 -0.000187198 0.000041965 20 1 0.000060077 0.000205499 -0.000003696 21 1 0.000336585 0.000008116 -0.000062981 22 8 0.000685361 -0.000547987 0.000522877 23 1 0.000597259 -0.000038649 -0.000228878 ------------------------------------------------------------------- Cartesian Forces: Max 0.019460091 RMS 0.004908364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018187117 RMS 0.002078027 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -6.80D-05 DEPred=-5.91D-06 R= 1.15D+01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.5844D+00 4.1253D-01 Trust test= 1.15D+01 RLast= 1.38D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00542 0.01471 0.01527 0.01888 Eigenvalues --- 0.01971 0.02092 0.02196 0.02466 0.02578 Eigenvalues --- 0.02635 0.03189 0.03253 0.03366 0.03812 Eigenvalues --- 0.04308 0.04451 0.04752 0.05169 0.05369 Eigenvalues --- 0.05812 0.06426 0.06880 0.07168 0.08871 Eigenvalues --- 0.09171 0.09793 0.11856 0.13846 0.14593 Eigenvalues --- 0.14874 0.15620 0.15657 0.16214 0.16308 Eigenvalues --- 0.16900 0.20195 0.21297 0.22572 0.24372 Eigenvalues --- 0.25170 0.28696 0.29415 0.29932 0.31332 Eigenvalues --- 0.32517 0.32541 0.33959 0.34975 0.35044 Eigenvalues --- 0.35075 0.35276 0.36734 0.37449 0.37608 Eigenvalues --- 0.40303 0.40977 0.51070 0.52135 0.52320 Eigenvalues --- 0.678971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.27883853D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.61440 -2.23893 -0.25305 1.13762 -0.26004 Iteration 1 RMS(Cart)= 0.01001985 RMS(Int)= 0.00026322 Iteration 2 RMS(Cart)= 0.00014369 RMS(Int)= 0.00021888 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021888 Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70575 -0.00041 0.00108 -0.00087 0.00024 2.70599 R2 2.58626 0.00065 -0.00090 0.00062 -0.00026 2.58600 R3 2.05107 -0.00002 -0.00030 0.00011 -0.00019 2.05088 R4 2.58575 0.00076 -0.00088 0.00068 -0.00018 2.58557 R5 2.05127 -0.00004 -0.00031 0.00009 -0.00023 2.05104 R6 2.84789 -0.00039 -0.00068 0.00020 -0.00049 2.84740 R7 2.06156 -0.00018 0.00060 -0.00046 0.00014 2.06170 R8 4.17567 0.01807 0.00000 0.00000 0.00000 4.17567 R9 2.90928 0.00071 -0.00127 0.00250 0.00068 2.90996 R10 2.09352 0.00142 -0.00067 0.00168 0.00079 2.09431 R11 2.10018 -0.00003 -0.00145 0.00061 -0.00085 2.09933 R12 2.84828 -0.00045 -0.00080 0.00021 -0.00060 2.84768 R13 2.09365 0.00138 -0.00050 0.00154 0.00082 2.09447 R14 2.10047 -0.00009 -0.00138 0.00055 -0.00083 2.09964 R15 2.06169 -0.00018 0.00063 -0.00048 0.00015 2.06184 R16 4.16635 0.01819 0.00000 0.00000 0.00000 4.16635 R17 4.49340 0.00227 -0.02382 -0.00451 -0.02861 4.46478 R18 4.26309 0.00002 0.06003 0.01436 0.07481 4.33789 R19 4.49900 0.00228 -0.02711 -0.00488 -0.03226 4.46674 R20 4.25211 0.00005 0.06166 0.01507 0.07710 4.32922 R21 2.60350 -0.00007 -0.00086 0.00044 -0.00038 2.60312 R22 2.66640 0.00018 0.00124 0.00029 0.00156 2.66795 R23 2.02596 -0.00019 -0.00004 -0.00022 -0.00027 2.02569 R24 2.02616 -0.00019 -0.00017 -0.00011 -0.00028 2.02588 R25 2.66690 0.00016 0.00120 0.00029 0.00153 2.66842 R26 2.74734 -0.00028 -0.00117 0.00076 -0.00055 2.74680 R27 2.07395 0.00016 0.00201 -0.00031 0.00170 2.07565 R28 2.74680 -0.00026 -0.00132 0.00100 -0.00044 2.74636 R29 2.07327 -0.00126 -0.00085 0.00106 0.00076 2.07403 A1 2.06325 0.00015 -0.00009 0.00049 0.00037 2.06362 A2 2.07378 0.00005 -0.00140 0.00077 -0.00062 2.07316 A3 2.13002 -0.00021 0.00160 -0.00135 0.00027 2.13029 A4 2.06370 0.00011 -0.00011 0.00044 0.00030 2.06400 A5 2.07371 0.00005 -0.00141 0.00073 -0.00066 2.07305 A6 2.12961 -0.00016 0.00166 -0.00128 0.00039 2.13000 A7 2.11942 -0.00023 0.00093 0.00030 0.00115 2.12057 A8 2.11806 -0.00005 -0.00004 -0.00045 -0.00045 2.11761 A9 1.99590 0.00030 -0.00091 0.00116 0.00028 1.99617 A10 1.97546 0.00008 0.00030 -0.00015 0.00024 1.97569 A11 1.91849 0.00154 -0.00017 -0.00015 -0.00027 1.91822 A12 1.87385 -0.00088 0.00196 -0.00013 0.00183 1.87568 A13 1.93912 -0.00095 -0.00629 0.00052 -0.00594 1.93318 A14 1.90685 0.00057 0.00222 0.00077 0.00293 1.90978 A15 1.84421 -0.00039 0.00249 -0.00092 0.00162 1.84583 A16 1.97551 0.00010 0.00033 -0.00015 0.00027 1.97578 A17 1.93840 -0.00093 -0.00578 0.00042 -0.00554 1.93285 A18 1.90671 0.00057 0.00214 0.00085 0.00294 1.90965 A19 1.91987 0.00151 -0.00017 -0.00047 -0.00057 1.91930 A20 1.87337 -0.00090 0.00176 0.00010 0.00186 1.87523 A21 1.84410 -0.00039 0.00217 -0.00079 0.00144 1.84554 A22 2.11881 -0.00021 0.00102 0.00023 0.00117 2.11998 A23 2.11840 -0.00010 -0.00003 -0.00066 -0.00065 2.11775 A24 1.99531 0.00033 -0.00080 0.00117 0.00040 1.99571 A25 1.90342 0.00215 0.00970 -0.00031 0.00957 1.91299 A26 2.14370 0.00160 0.02086 0.00102 0.02187 2.16557 A27 0.93052 -0.00058 -0.00223 -0.00052 -0.00290 0.92762 A28 1.90021 0.00216 0.00954 0.00026 0.00999 1.91019 A29 2.14712 0.00161 0.01997 0.00099 0.02096 2.16808 A30 0.93115 -0.00059 -0.00198 -0.00056 -0.00271 0.92844 A31 1.91459 -0.00004 -0.00024 0.00043 0.00000 1.91459 A32 2.34619 0.00017 0.00157 -0.00013 0.00152 2.34771 A33 1.94299 0.00003 -0.00043 0.00003 -0.00031 1.94269 A34 2.34578 0.00012 0.00159 -0.00026 0.00141 2.34719 A35 1.91405 0.00003 0.00006 0.00012 0.00000 1.91405 A36 1.94246 0.00001 -0.00056 0.00024 -0.00023 1.94223 A37 1.88848 0.00015 0.00017 -0.00016 0.00007 1.88855 A38 1.85730 0.00028 0.00091 0.00037 0.00088 1.85818 A39 1.89513 0.00004 0.00371 0.00004 0.00399 1.89912 A40 1.88835 0.00015 0.00033 -0.00004 0.00035 1.88870 A41 2.03109 -0.00058 -0.00808 0.00002 -0.00831 2.02279 A42 1.89608 0.00002 0.00361 -0.00019 0.00368 1.89975 A43 1.58247 0.00134 -0.00159 0.00153 -0.00019 1.58228 A44 1.52908 -0.00043 0.01265 0.00373 0.01627 1.54535 A45 1.86810 -0.00008 0.00074 -0.00025 0.00047 1.86858 A46 1.58262 0.00133 -0.00062 0.00120 0.00044 1.58306 A47 1.52462 -0.00041 0.01391 0.00397 0.01779 1.54240 A48 1.86833 -0.00012 0.00065 -0.00013 0.00048 1.86881 A49 1.09028 -0.00055 -0.02443 -0.00268 -0.02687 1.06341 A50 1.81281 0.00091 -0.02738 -0.00507 -0.03286 1.77995 A51 1.81518 0.00092 -0.02819 -0.00522 -0.03378 1.78139 D1 -0.00028 -0.00002 -0.00012 -0.00017 -0.00029 -0.00057 D2 2.95306 -0.00002 0.00089 -0.00094 -0.00006 2.95300 D3 -2.95384 0.00002 -0.00094 0.00051 -0.00043 -2.95427 D4 -0.00050 0.00001 0.00007 -0.00027 -0.00020 -0.00070 D5 0.55252 -0.00001 -0.00249 -0.00099 -0.00349 0.54903 D6 -2.94480 0.00012 -0.00202 0.00176 -0.00026 -2.94506 D7 -2.78351 -0.00001 -0.00199 -0.00144 -0.00344 -2.78695 D8 0.00236 0.00012 -0.00152 0.00131 -0.00021 0.00215 D9 -0.55126 0.00004 0.00249 0.00127 0.00377 -0.54749 D10 2.94303 -0.00010 0.00276 -0.00241 0.00035 2.94338 D11 2.78494 0.00002 0.00181 0.00183 0.00365 2.78859 D12 -0.00396 -0.00012 0.00208 -0.00184 0.00024 -0.00372 D13 0.52508 -0.00005 -0.00198 -0.00133 -0.00328 0.52179 D14 2.70462 -0.00005 -0.01016 -0.00087 -0.01112 2.69350 D15 -1.58066 -0.00020 -0.00627 -0.00211 -0.00836 -1.58901 D16 -2.94625 0.00003 -0.00209 0.00181 -0.00025 -2.94650 D17 -0.76671 0.00003 -0.01028 0.00227 -0.00809 -0.77479 D18 1.23120 -0.00013 -0.00639 0.00103 -0.00532 1.22588 D19 0.00173 0.00000 -0.00037 0.00006 -0.00031 0.00142 D20 2.17138 0.00134 -0.00488 -0.00035 -0.00518 2.16620 D21 -2.08451 0.00068 -0.00428 -0.00055 -0.00488 -2.08938 D22 -2.16660 -0.00137 0.00456 -0.00004 0.00448 -2.16212 D23 0.00304 -0.00002 0.00005 -0.00045 -0.00039 0.00265 D24 2.03034 -0.00069 0.00066 -0.00065 -0.00008 2.03026 D25 2.08863 -0.00068 0.00382 0.00033 0.00419 2.09283 D26 -2.02491 0.00067 -0.00069 -0.00008 -0.00067 -2.02558 D27 0.00239 0.00000 -0.00009 -0.00028 -0.00037 0.00202 D28 -0.76742 -0.00085 0.00567 -0.00042 0.00541 -0.76201 D29 -1.78042 -0.00133 0.00296 0.00036 0.00348 -1.77694 D30 1.43288 -0.00030 0.00133 -0.00035 0.00121 1.43409 D31 0.41987 -0.00079 -0.00138 0.00043 -0.00072 0.41916 D32 -2.78415 -0.00035 0.00216 0.00030 0.00253 -2.78163 D33 2.48602 -0.00084 -0.00055 0.00108 0.00060 2.48662 D34 -0.52798 0.00004 0.00251 0.00117 0.00365 -0.52433 D35 2.94601 -0.00002 0.00195 -0.00107 0.00085 2.94686 D36 -2.70767 0.00002 0.01001 0.00109 0.01118 -2.69649 D37 0.76631 -0.00003 0.00945 -0.00115 0.00838 0.77469 D38 1.57729 0.00020 0.00659 0.00220 0.00877 1.58606 D39 -1.23191 0.00014 0.00603 -0.00003 0.00597 -1.22594 D40 -1.43895 0.00032 -0.00121 0.00089 -0.00054 -1.43949 D41 -0.42696 0.00081 0.00163 0.00037 0.00176 -0.42519 D42 0.76191 0.00089 -0.00515 0.00065 -0.00465 0.75726 D43 1.77390 0.00138 -0.00231 0.00013 -0.00234 1.77156 D44 2.77870 0.00036 -0.00202 0.00012 -0.00197 2.77673 D45 -2.49249 0.00085 0.00081 -0.00041 0.00033 -2.49216 D46 0.05018 -0.00077 -0.00610 0.00003 -0.00616 0.04402 D47 -1.81770 -0.00063 -0.00688 0.00034 -0.00667 -1.82437 D48 2.09650 -0.00019 0.01349 0.00150 0.01482 2.11132 D49 0.22862 -0.00006 0.01271 0.00181 0.01431 0.24293 D50 -0.46320 0.00079 0.00408 0.00031 0.00400 -0.45919 D51 1.26057 0.00130 -0.01904 -0.00362 -0.02212 1.23845 D52 -2.03797 -0.00066 0.00740 0.00183 0.00872 -2.02924 D53 -0.31421 -0.00015 -0.01573 -0.00210 -0.01740 -0.33160 D54 -0.04446 0.00079 0.00583 -0.00071 0.00521 -0.03925 D55 1.82365 0.00062 0.00647 -0.00090 0.00570 1.82934 D56 -2.09716 0.00022 -0.01276 -0.00177 -0.01437 -2.11153 D57 -0.22906 0.00004 -0.01213 -0.00197 -0.01388 -0.24294 D58 0.46666 -0.00079 -0.00432 -0.00062 -0.00456 0.46210 D59 -1.25324 -0.00128 0.01762 0.00307 0.02014 -1.23310 D60 2.03478 0.00067 -0.00709 -0.00136 -0.00794 2.02685 D61 0.31488 0.00018 0.01484 0.00233 0.01676 0.33164 D62 -2.66875 -0.00044 -0.00197 -0.00057 -0.00250 -2.67125 D63 -0.00093 0.00001 0.00077 -0.00018 0.00059 -0.00034 D64 0.00332 0.00001 0.00031 0.00041 0.00072 0.00403 D65 2.67114 0.00045 0.00305 0.00079 0.00381 2.67495 D66 -1.57002 0.00071 0.00270 0.00030 0.00305 -1.56697 D67 -0.03928 0.00068 0.01543 0.00466 0.02001 -0.01927 D68 1.92581 0.00033 0.00040 -0.00036 0.00011 1.92592 D69 -2.82663 0.00029 0.01314 0.00401 0.01707 -2.80957 D70 1.56688 -0.00072 -0.00230 0.00014 -0.00221 1.56467 D71 0.04076 -0.00069 -0.01665 -0.00438 -0.02095 0.01981 D72 -1.93212 -0.00035 0.00036 0.00029 0.00059 -1.93153 D73 2.82495 -0.00032 -0.01400 -0.00423 -0.01815 2.80680 D74 -2.62442 0.00061 -0.02185 -0.00435 -0.02637 -2.65079 D75 2.08854 -0.00067 -0.02403 -0.00710 -0.03113 2.05740 D76 1.63289 0.00021 -0.02280 -0.00441 -0.02726 1.60564 D77 0.06266 -0.00106 -0.02498 -0.00717 -0.03202 0.03064 D78 -0.40526 0.00002 -0.02935 -0.00440 -0.03403 -0.43929 D79 -1.97549 -0.00125 -0.03152 -0.00716 -0.03880 -2.01429 D80 -1.63222 -0.00021 0.02185 0.00457 0.02648 -1.60574 D81 -0.06321 0.00107 0.02544 0.00706 0.03237 -0.03084 D82 2.62501 -0.00060 0.02101 0.00459 0.02578 2.65078 D83 -2.08917 0.00067 0.02460 0.00707 0.03167 -2.05750 D84 0.40530 0.00001 0.02847 0.00471 0.03346 0.43876 D85 1.97430 0.00128 0.03205 0.00720 0.03936 2.01367 D86 0.44190 0.00031 0.02042 0.00227 0.02189 0.46379 D87 1.56917 0.00003 -0.01398 -0.00214 -0.01546 1.55370 D88 2.57664 0.00014 0.01787 0.00210 0.01926 2.59590 D89 -2.57928 -0.00015 -0.01653 -0.00230 -0.01810 -2.59738 D90 -1.57121 -0.00006 0.01544 0.00191 0.01673 -1.55448 D91 -0.44394 -0.00034 -0.01896 -0.00249 -0.02062 -0.46457 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.071306 0.001800 NO RMS Displacement 0.010015 0.001200 NO Predicted change in Energy=-2.501264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132973 -0.805798 0.224262 2 6 0 -3.136490 0.626145 0.223082 3 6 0 -1.958372 1.276625 -0.023802 4 6 0 -0.633016 0.686730 0.383428 5 6 0 -0.629346 -0.853149 0.385343 6 6 0 -1.951376 -1.450536 -0.022318 7 1 0 -4.082714 -1.330676 0.242330 8 1 0 -4.088941 1.146319 0.239625 9 1 0 -1.932843 2.349899 -0.218038 10 1 0 0.171732 1.080726 -0.268791 11 1 0 0.179161 -1.244607 -0.263891 12 1 0 -1.919955 -2.524296 -0.213382 13 1 0 -0.399078 -1.220662 1.408288 14 1 0 -0.402484 1.057966 1.404790 15 6 0 -1.824085 0.597327 -2.122173 16 6 0 -1.822529 -0.780177 -2.118716 17 6 0 0.285033 -0.090266 -2.745907 18 8 0 -0.555007 1.073636 -2.516894 19 1 0 -2.578849 1.347677 -2.250167 20 1 0 -2.575536 -1.532545 -2.246056 21 1 0 0.588341 -0.092204 -3.801584 22 8 0 -0.552042 -1.254965 -2.511621 23 1 0 1.101589 -0.087189 -2.012558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431948 0.000000 3 C 2.403687 1.368224 0.000000 4 C 2.915950 2.509336 1.506778 0.000000 5 C 2.509250 2.915546 2.543550 1.539885 0.000000 6 C 1.368451 2.403606 2.727171 2.543740 1.506925 7 H 1.085279 2.173674 3.373674 3.998781 3.489159 8 H 2.173677 1.085365 2.150744 3.489316 3.998488 9 H 3.405050 2.148180 1.091006 2.194867 3.510368 10 H 3.837076 3.375340 2.153077 1.108261 2.193055 11 H 3.376548 3.838020 3.314106 2.192878 1.108345 12 H 2.148530 3.405252 3.805841 3.510426 2.194739 13 H 3.008025 3.508395 3.273946 2.177892 1.111083 14 H 3.510389 3.009600 2.123552 1.110919 2.177865 15 C 3.031123 2.687649 2.209670 2.775730 3.133516 16 C 2.684672 3.031213 2.938972 3.134882 2.774766 17 C 4.584393 4.586389 3.783004 3.352503 3.350046 18 O 4.206200 3.791012 2.868126 2.927055 3.484396 19 H 3.326757 2.636007 2.312303 3.340500 3.948432 20 H 2.634648 3.327350 3.634659 3.951298 3.342679 21 H 5.528547 5.530671 4.757213 4.428631 4.426303 22 O 3.787876 4.206726 3.817847 3.486839 2.925720 23 H 4.842652 4.844404 3.895960 3.057541 3.054957 6 7 8 9 10 6 C 0.000000 7 H 2.151047 0.000000 8 H 3.373641 2.477004 0.000000 9 H 3.805516 4.287250 2.511339 0.000000 10 H 3.312948 4.916951 4.291402 2.458172 0.000000 11 H 2.154055 4.292697 4.918003 4.169308 2.325349 12 H 1.091079 2.511957 4.287556 4.874214 4.168262 13 H 2.123465 3.865324 4.536900 4.212633 2.904274 14 H 3.275406 4.538833 3.867219 2.577724 1.769497 15 C 2.935871 3.795981 3.317989 2.590186 2.766222 16 C 2.204738 3.314517 3.796022 3.663621 3.295794 17 C 3.777539 5.435567 5.438216 4.154937 2.742291 18 O 3.813687 5.083183 4.482452 2.968504 2.362661 19 H 3.631396 3.955721 2.918902 2.356124 3.400413 20 H 2.311129 2.916231 3.955416 4.427108 4.276242 21 H 4.751640 6.301254 6.304148 5.016177 3.745658 22 O 2.862344 4.478350 5.083815 4.490231 3.318070 23 H 3.891063 5.788590 5.790982 4.285729 2.295514 11 12 13 14 15 11 H 0.000000 12 H 2.458952 0.000000 13 H 1.769497 2.577275 0.000000 14 H 2.902524 4.213526 2.278633 0.000000 15 C 3.295289 3.660220 4.218991 3.830484 0.000000 16 C 2.768183 2.584906 3.828838 4.220236 1.377509 17 C 2.739364 4.147308 4.359260 4.361125 2.304389 18 O 3.315008 4.484905 4.549196 3.924681 1.411820 19 H 4.274558 4.424344 4.973135 4.263709 1.071950 20 H 3.405914 2.354809 4.264795 4.976101 2.261942 21 H 3.743091 5.008175 5.421364 5.423187 3.019218 22 O 2.363695 2.960454 3.923043 4.550857 2.280515 23 H 2.290923 4.278581 3.903711 3.905367 3.006684 16 17 18 19 20 16 C 0.000000 17 C 2.304597 0.000000 18 O 2.280742 1.453542 0.000000 19 H 2.262093 3.242724 2.059655 0.000000 20 H 1.072051 3.242357 3.308788 2.880227 0.000000 21 H 3.019544 1.098386 2.077705 3.809363 3.808460 22 O 1.412068 1.453310 2.328610 3.309086 2.059637 23 H 3.006987 1.097531 2.084750 3.957388 3.957882 21 22 23 21 H 0.000000 22 O 2.077617 0.000000 23 H 1.861199 2.085009 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022549 0.720615 -0.700061 2 6 0 2.025804 -0.711324 -0.704175 3 6 0 1.140259 -1.363467 0.109802 4 6 0 0.699000 -0.774761 1.424752 5 6 0 0.696091 0.765114 1.429462 6 6 0 1.133268 1.363684 0.117435 7 1 0 2.589292 1.246652 -1.461584 8 1 0 2.594465 -1.230334 -1.469205 9 1 0 0.969086 -2.436964 0.017069 10 1 0 -0.299178 -1.170376 1.699291 11 1 0 -0.303036 1.154950 1.709106 12 1 0 0.957995 2.437214 0.032191 13 1 0 1.393268 1.133372 2.212301 14 1 0 1.395854 -1.145252 2.206591 15 6 0 -0.645154 -0.686429 -1.002205 16 6 0 -0.645333 0.691075 -0.998382 17 6 0 -2.381082 -0.001998 0.349947 18 8 0 -1.704119 -1.164659 -0.200255 19 1 0 -0.308744 -1.435998 -1.690719 20 1 0 -0.311687 1.444221 -1.684490 21 1 0 -3.416028 -0.001479 -0.017939 22 8 0 -1.705080 1.163942 -0.193851 23 1 0 -2.260099 -0.005324 1.440784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002689 1.0889191 1.0124966 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0007894159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000559 0.000899 0.000120 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.836908198977E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 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 -0.000440243 0.001019212 0.000007617 2 6 -0.000518818 -0.001023694 -0.000059322 3 6 -0.000378903 0.006927840 0.019422444 4 6 -0.000592304 0.000130089 -0.000048870 5 6 -0.000513918 -0.000121938 0.000047217 6 6 -0.000333849 -0.006880007 0.019591465 7 1 0.000055740 -0.000176398 0.000054739 8 1 0.000061028 0.000155864 0.000070855 9 1 -0.000163787 -0.000196831 -0.000022828 10 1 0.000319168 -0.000191405 -0.000027401 11 1 0.000198551 0.000170548 -0.000012854 12 1 -0.000191157 0.000201580 -0.000036305 13 1 0.000098767 -0.000068707 -0.000128115 14 1 0.000110762 0.000090362 -0.000073606 15 6 0.000699691 -0.006076309 -0.019469368 16 6 0.000792650 0.006067696 -0.019604189 17 6 0.000098004 0.000076772 -0.000609562 18 8 0.000380692 0.000273191 0.000445585 19 1 0.000034935 -0.000177337 0.000018433 20 1 0.000017624 0.000188937 -0.000011308 21 1 0.000111143 -0.000003550 0.000029903 22 8 0.000411701 -0.000357313 0.000399126 23 1 -0.000257477 -0.000028603 0.000016345 ------------------------------------------------------------------- Cartesian Forces: Max 0.019604189 RMS 0.004963598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018419502 RMS 0.002102948 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -5.52D-05 DEPred=-2.50D-05 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 3.5844D+00 5.8120D-01 Trust test= 2.21D+00 RLast= 1.94D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00138 0.00598 0.01338 0.01472 0.01744 Eigenvalues --- 0.01958 0.02090 0.02191 0.02428 0.02579 Eigenvalues --- 0.02636 0.03182 0.03292 0.03408 0.03800 Eigenvalues --- 0.04370 0.04436 0.04930 0.05100 0.05370 Eigenvalues --- 0.05814 0.06390 0.06719 0.06850 0.08674 Eigenvalues --- 0.09070 0.09764 0.11779 0.13869 0.14611 Eigenvalues --- 0.14888 0.15458 0.15658 0.16166 0.16319 Eigenvalues --- 0.16917 0.20209 0.21348 0.22619 0.24366 Eigenvalues --- 0.25153 0.28636 0.29361 0.29958 0.31303 Eigenvalues --- 0.32517 0.32540 0.33968 0.34975 0.35035 Eigenvalues --- 0.35072 0.35347 0.36766 0.37444 0.37593 Eigenvalues --- 0.40118 0.40984 0.48891 0.52097 0.52164 Eigenvalues --- 0.630651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.79341070D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53867 -0.77045 -0.79824 1.59539 -0.56537 Iteration 1 RMS(Cart)= 0.00171135 RMS(Int)= 0.00015866 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00015857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015857 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70599 -0.00036 -0.00125 -0.00054 -0.00181 2.70418 R2 2.58600 0.00058 0.00123 0.00011 0.00133 2.58732 R3 2.05088 0.00004 0.00002 0.00013 0.00016 2.05103 R4 2.58557 0.00063 0.00117 0.00029 0.00145 2.58702 R5 2.05104 0.00002 -0.00011 0.00019 0.00008 2.05113 R6 2.84740 -0.00043 -0.00091 -0.00022 -0.00112 2.84628 R7 2.06170 -0.00019 -0.00060 -0.00019 -0.00079 2.06092 R8 4.17567 0.01831 0.00000 0.00000 0.00000 4.17567 R9 2.90996 0.00056 0.00083 -0.00061 0.00062 2.91058 R10 2.09431 0.00130 0.00081 -0.00022 0.00071 2.09502 R11 2.09933 -0.00001 -0.00003 -0.00017 -0.00020 2.09914 R12 2.84768 -0.00046 -0.00080 -0.00042 -0.00120 2.84647 R13 2.09447 0.00128 0.00073 -0.00027 0.00059 2.09506 R14 2.09964 -0.00007 -0.00014 -0.00029 -0.00043 2.09922 R15 2.06184 -0.00020 -0.00055 -0.00025 -0.00081 2.06104 R16 4.16635 0.01842 0.00000 0.00000 0.00000 4.16635 R17 4.46478 0.00242 -0.00320 -0.00262 -0.00572 4.45906 R18 4.33789 -0.00006 0.00461 0.00162 0.00594 4.34383 R19 4.46674 0.00245 -0.00334 -0.00270 -0.00591 4.46083 R20 4.32922 -0.00003 0.00501 0.00191 0.00664 4.33586 R21 2.60312 -0.00025 0.00008 0.00019 0.00027 2.60339 R22 2.66795 -0.00015 0.00110 0.00014 0.00124 2.66920 R23 2.02569 -0.00015 -0.00072 0.00005 -0.00067 2.02503 R24 2.02588 -0.00014 -0.00065 0.00004 -0.00061 2.02527 R25 2.66842 -0.00017 0.00106 0.00016 0.00122 2.66964 R26 2.74680 -0.00035 -0.00030 0.00035 0.00014 2.74694 R27 2.07565 0.00000 0.00002 -0.00008 -0.00005 2.07560 R28 2.74636 -0.00036 -0.00007 0.00033 0.00032 2.74668 R29 2.07403 -0.00158 0.00107 -0.00105 -0.00035 2.07368 A1 2.06362 0.00014 0.00063 -0.00011 0.00055 2.06417 A2 2.07316 0.00011 0.00099 0.00058 0.00155 2.07471 A3 2.13029 -0.00024 -0.00132 -0.00050 -0.00184 2.12845 A4 2.06400 0.00012 0.00047 -0.00001 0.00048 2.06448 A5 2.07305 0.00010 0.00092 0.00062 0.00152 2.07457 A6 2.13000 -0.00021 -0.00121 -0.00035 -0.00157 2.12843 A7 2.12057 -0.00025 -0.00091 -0.00013 -0.00098 2.11958 A8 2.11761 -0.00003 -0.00083 -0.00018 -0.00104 2.11656 A9 1.99617 0.00028 0.00197 0.00020 0.00214 1.99832 A10 1.97569 0.00011 0.00044 0.00005 0.00044 1.97613 A11 1.91822 0.00147 0.00265 -0.00034 0.00218 1.92039 A12 1.87568 -0.00089 0.00064 0.00030 0.00096 1.87664 A13 1.93318 -0.00085 -0.00377 0.00014 -0.00342 1.92976 A14 1.90978 0.00049 0.00214 -0.00065 0.00148 1.91126 A15 1.84583 -0.00037 -0.00214 0.00054 -0.00163 1.84420 A16 1.97578 0.00012 0.00041 0.00004 0.00038 1.97616 A17 1.93285 -0.00085 -0.00345 0.00018 -0.00307 1.92979 A18 1.90965 0.00049 0.00219 -0.00061 0.00157 1.91123 A19 1.91930 0.00146 0.00211 -0.00043 0.00156 1.92086 A20 1.87523 -0.00090 0.00085 0.00023 0.00110 1.87634 A21 1.84554 -0.00036 -0.00214 0.00063 -0.00155 1.84399 A22 2.11998 -0.00024 -0.00095 -0.00016 -0.00106 2.11893 A23 2.11775 -0.00005 -0.00104 -0.00020 -0.00127 2.11648 A24 1.99571 0.00030 0.00229 0.00014 0.00241 1.99812 A25 1.91299 0.00212 -0.00102 0.00039 -0.00076 1.91223 A26 2.16557 0.00145 0.00424 0.00026 0.00448 2.17005 A27 0.92762 -0.00066 -0.00033 -0.00021 -0.00036 0.92726 A28 1.91019 0.00214 -0.00056 0.00071 0.00002 1.91021 A29 2.16808 0.00146 0.00403 0.00019 0.00421 2.17229 A30 0.92844 -0.00068 -0.00052 -0.00028 -0.00061 0.92783 A31 1.91459 0.00001 0.00000 -0.00003 0.00007 1.91465 A32 2.34771 0.00012 -0.00024 -0.00029 -0.00057 2.34713 A33 1.94269 0.00002 0.00046 0.00047 0.00089 1.94358 A34 2.34719 0.00008 -0.00065 -0.00038 -0.00108 2.34610 A35 1.91405 0.00008 0.00009 0.00011 0.00030 1.91435 A36 1.94223 0.00000 0.00049 0.00038 0.00083 1.94306 A37 1.88855 0.00011 0.00141 0.00024 0.00162 1.89017 A38 1.85818 0.00028 0.00082 -0.00003 0.00100 1.85918 A39 1.89912 0.00001 -0.00028 -0.00065 -0.00108 1.89804 A40 1.88870 0.00010 0.00156 0.00007 0.00162 1.89032 A41 2.02279 -0.00043 -0.00245 0.00108 -0.00118 2.02161 A42 1.89975 -0.00001 -0.00081 -0.00078 -0.00178 1.89797 A43 1.58228 0.00139 0.00240 0.00067 0.00315 1.58543 A44 1.54535 -0.00043 0.00119 0.00106 0.00232 1.54767 A45 1.86858 -0.00016 -0.00041 0.00007 -0.00044 1.86813 A46 1.58306 0.00137 0.00204 0.00039 0.00250 1.58556 A47 1.54240 -0.00042 0.00147 0.00115 0.00267 1.54508 A48 1.86881 -0.00019 -0.00052 -0.00002 -0.00062 1.86819 A49 1.06341 -0.00048 -0.00424 -0.00053 -0.00481 1.05860 A50 1.77995 0.00107 -0.00262 -0.00025 -0.00268 1.77727 A51 1.78139 0.00108 -0.00245 -0.00032 -0.00261 1.77878 D1 -0.00057 -0.00001 0.00033 -0.00083 -0.00051 -0.00108 D2 2.95300 0.00002 0.00124 0.00057 0.00182 2.95482 D3 -2.95427 -0.00002 -0.00122 -0.00062 -0.00185 -2.95612 D4 -0.00070 0.00001 -0.00031 0.00079 0.00048 -0.00022 D5 0.54903 -0.00002 -0.00050 0.00096 0.00045 0.54948 D6 -2.94506 0.00005 0.00099 0.00022 0.00120 -2.94386 D7 -2.78695 0.00003 0.00137 0.00086 0.00223 -2.78472 D8 0.00215 0.00010 0.00286 0.00012 0.00298 0.00513 D9 -0.54749 0.00004 0.00000 0.00035 0.00036 -0.54714 D10 2.94338 -0.00002 -0.00117 0.00068 -0.00047 2.94291 D11 2.78859 -0.00003 -0.00119 -0.00122 -0.00240 2.78619 D12 -0.00372 -0.00010 -0.00235 -0.00088 -0.00323 -0.00695 D13 0.52179 -0.00004 -0.00024 0.00011 -0.00016 0.52163 D14 2.69350 0.00005 -0.00280 0.00006 -0.00266 2.69084 D15 -1.58901 -0.00011 -0.00364 0.00069 -0.00295 -1.59196 D16 -2.94650 -0.00003 0.00036 -0.00027 0.00006 -2.94644 D17 -0.77479 0.00006 -0.00219 -0.00032 -0.00244 -0.77723 D18 1.22588 -0.00010 -0.00303 0.00031 -0.00273 1.22315 D19 0.00142 -0.00001 0.00007 -0.00004 0.00003 0.00145 D20 2.16620 0.00135 0.00050 -0.00044 0.00000 2.16620 D21 -2.08938 0.00072 -0.00279 0.00007 -0.00272 -2.09210 D22 -2.16212 -0.00137 -0.00086 0.00027 -0.00053 -2.16265 D23 0.00265 -0.00002 -0.00043 -0.00013 -0.00055 0.00210 D24 2.03026 -0.00065 -0.00372 0.00038 -0.00327 2.02698 D25 2.09283 -0.00072 0.00264 -0.00008 0.00256 2.09539 D26 -2.02558 0.00064 0.00307 -0.00048 0.00254 -2.02304 D27 0.00202 0.00000 -0.00022 0.00003 -0.00018 0.00184 D28 -0.76201 -0.00094 0.00413 -0.00005 0.00401 -0.75800 D29 -1.77694 -0.00135 0.00492 -0.00002 0.00490 -1.77204 D30 1.43409 -0.00033 0.00395 -0.00013 0.00369 1.43778 D31 0.41916 -0.00075 0.00475 -0.00011 0.00458 0.42374 D32 -2.78163 -0.00042 0.00326 -0.00052 0.00270 -2.77893 D33 2.48662 -0.00083 0.00405 -0.00049 0.00359 2.49022 D34 -0.52433 0.00004 0.00036 -0.00053 -0.00014 -0.52446 D35 2.94686 0.00003 -0.00045 0.00022 -0.00019 2.94666 D36 -2.69649 -0.00005 0.00294 -0.00046 0.00241 -2.69408 D37 0.77469 -0.00006 0.00213 0.00029 0.00235 0.77704 D38 1.58606 0.00011 0.00394 -0.00111 0.00284 1.58890 D39 -1.22594 0.00011 0.00313 -0.00036 0.00278 -1.22316 D40 -1.43949 0.00036 -0.00320 0.00029 -0.00278 -1.44227 D41 -0.42519 0.00077 -0.00400 0.00037 -0.00355 -0.42875 D42 0.75726 0.00096 -0.00359 0.00016 -0.00336 0.75390 D43 1.77156 0.00138 -0.00440 0.00024 -0.00414 1.76742 D44 2.77673 0.00042 -0.00273 0.00056 -0.00215 2.77458 D45 -2.49216 0.00084 -0.00354 0.00063 -0.00292 -2.49508 D46 0.04402 -0.00073 -0.00502 -0.00001 -0.00493 0.03909 D47 -1.82437 -0.00054 -0.00451 -0.00007 -0.00443 -1.82881 D48 2.11132 -0.00031 0.00098 0.00006 0.00118 2.11249 D49 0.24293 -0.00013 0.00149 0.00001 0.00167 0.24460 D50 -0.45919 0.00075 -0.00525 0.00031 -0.00466 -0.46385 D51 1.23845 0.00135 -0.00650 0.00000 -0.00692 1.23153 D52 -2.02924 -0.00072 -0.00046 0.00009 0.00003 -2.02921 D53 -0.33160 -0.00012 -0.00171 -0.00022 -0.00222 -0.33383 D54 -0.03925 0.00075 0.00419 -0.00036 0.00374 -0.03551 D55 1.82934 0.00052 0.00360 -0.00039 0.00307 1.83241 D56 -2.11153 0.00033 -0.00125 -0.00014 -0.00151 -2.11304 D57 -0.24294 0.00011 -0.00183 -0.00017 -0.00218 -0.24512 D58 0.46210 -0.00075 0.00486 -0.00043 0.00414 0.46624 D59 -1.23310 -0.00135 0.00635 -0.00024 0.00653 -1.22657 D60 2.02685 0.00074 0.00075 0.00024 0.00057 2.02742 D61 0.33164 0.00014 0.00224 0.00043 0.00296 0.33460 D62 -2.67125 -0.00044 -0.00026 -0.00055 -0.00080 -2.67206 D63 -0.00034 0.00001 -0.00023 -0.00011 -0.00034 -0.00068 D64 0.00403 0.00000 0.00054 0.00003 0.00057 0.00460 D65 2.67495 0.00045 0.00057 0.00047 0.00103 2.67598 D66 -1.56697 0.00069 0.00270 0.00036 0.00300 -1.56397 D67 -0.01927 0.00067 0.00468 0.00167 0.00639 -0.01289 D68 1.92592 0.00033 0.00227 0.00011 0.00233 1.92825 D69 -2.80957 0.00031 0.00426 0.00143 0.00572 -2.80384 D70 1.56467 -0.00070 -0.00216 -0.00018 -0.00229 1.56238 D71 0.01981 -0.00068 -0.00433 -0.00150 -0.00585 0.01396 D72 -1.93153 -0.00035 -0.00246 -0.00005 -0.00247 -1.93399 D73 2.80680 -0.00033 -0.00462 -0.00138 -0.00603 2.80077 D74 -2.65079 0.00058 -0.00128 -0.00132 -0.00250 -2.65329 D75 2.05740 -0.00075 -0.00420 -0.00235 -0.00652 2.05089 D76 1.60564 0.00027 -0.00420 -0.00151 -0.00569 1.59994 D77 0.03064 -0.00106 -0.00711 -0.00253 -0.00971 0.02093 D78 -0.43929 0.00012 -0.00358 -0.00025 -0.00360 -0.44289 D79 -2.01429 -0.00121 -0.00650 -0.00127 -0.00761 -2.02190 D80 -1.60574 -0.00024 0.00435 0.00171 0.00606 -1.59968 D81 -0.03084 0.00106 0.00698 0.00247 0.00951 -0.02133 D82 2.65078 -0.00056 0.00154 0.00141 0.00286 2.65365 D83 -2.05750 0.00074 0.00417 0.00217 0.00632 -2.05118 D84 0.43876 -0.00009 0.00409 0.00054 0.00443 0.44319 D85 2.01367 0.00122 0.00672 0.00130 0.00789 2.02155 D86 0.46379 0.00026 0.00191 -0.00023 0.00224 0.46603 D87 1.55370 0.00004 -0.00201 -0.00084 -0.00340 1.55031 D88 2.59590 0.00011 0.00180 0.00034 0.00269 2.59859 D89 -2.59738 -0.00011 -0.00213 -0.00028 -0.00294 -2.60032 D90 -1.55448 -0.00007 0.00145 0.00058 0.00259 -1.55188 D91 -0.46457 -0.00030 -0.00247 -0.00003 -0.00304 -0.46761 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.008385 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-4.807052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.133242 -0.805178 0.223726 2 6 0 -3.136803 0.625806 0.222145 3 6 0 -1.958146 1.277203 -0.023998 4 6 0 -0.634023 0.686893 0.384450 5 6 0 -0.630441 -0.853315 0.386490 6 6 0 -1.951282 -1.450940 -0.022325 7 1 0 -4.082202 -1.331596 0.242881 8 1 0 -4.088492 1.147425 0.239933 9 1 0 -1.934182 2.350015 -0.218644 10 1 0 0.173126 1.077379 -0.267555 11 1 0 0.179893 -1.241796 -0.262789 12 1 0 -1.921852 -2.524244 -0.213834 13 1 0 -0.398673 -1.222330 1.408310 14 1 0 -0.402114 1.059710 1.404810 15 6 0 -1.824445 0.597148 -2.122162 16 6 0 -1.822437 -0.780501 -2.118698 17 6 0 0.284765 -0.089971 -2.746880 18 8 0 -0.553559 1.074195 -2.512503 19 1 0 -2.579349 1.346561 -2.251858 20 1 0 -2.575408 -1.532067 -2.248234 21 1 0 0.584992 -0.091661 -3.803408 22 8 0 -0.550075 -1.255475 -2.507614 23 1 0 1.104173 -0.087280 -2.016995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430989 0.000000 3 C 2.403857 1.368991 0.000000 4 C 2.915168 2.508781 1.506187 0.000000 5 C 2.508550 2.914903 2.543700 1.540213 0.000000 6 C 1.369153 2.403768 2.728152 2.543809 1.506289 7 H 1.085361 2.173852 3.374711 3.998034 3.487697 8 H 2.173803 1.085410 2.150553 3.488027 3.997819 9 H 3.404215 2.147903 1.090590 2.195475 3.511019 10 H 3.836332 3.376293 2.154430 1.108638 2.191135 11 H 3.377010 3.837131 3.312641 2.191168 1.108658 12 H 2.148049 3.404262 3.806358 3.511104 2.195481 13 H 3.009173 3.509979 3.275840 2.179177 1.110857 14 H 3.511670 3.010896 2.123684 1.110815 2.179168 15 C 3.030290 2.686797 2.209670 2.776376 3.134139 16 C 2.684357 3.030644 2.939444 3.135494 2.775270 17 C 4.584626 4.586347 3.783372 3.354536 3.352358 18 O 4.204017 3.788470 2.864740 2.923835 3.482150 19 H 3.326454 2.636462 2.313885 3.342092 3.949504 20 H 2.636310 3.327815 3.635964 3.952693 3.344454 21 H 5.527403 5.529159 4.756604 4.430609 4.428616 22 O 3.786257 4.204994 3.816474 3.484806 2.923017 23 H 4.846844 4.848518 3.900212 3.063920 3.061444 6 7 8 9 10 6 C 0.000000 7 H 2.150674 0.000000 8 H 3.374603 2.479030 0.000000 9 H 3.806060 4.287336 2.509496 0.000000 10 H 3.311441 4.916454 4.292300 2.462263 0.000000 11 H 2.154871 4.292927 4.917338 4.168017 2.319190 12 H 1.090653 2.509604 4.287352 4.874277 4.166954 13 H 2.123576 3.865042 4.538239 4.215023 2.902436 14 H 3.277194 4.539986 3.867043 2.578318 1.768620 15 C 2.935995 3.796175 3.317861 2.589974 2.767757 16 C 2.204738 3.314710 3.796715 3.663717 3.295560 17 C 3.778272 5.436056 5.438527 4.155627 2.742667 18 O 3.811945 5.082450 4.480739 2.965742 2.359634 19 H 3.631982 3.956616 2.919964 2.357354 3.403827 20 H 2.313176 2.918265 3.957280 4.427297 4.276299 21 H 4.751517 6.300206 6.302809 5.015831 3.746805 22 O 2.859764 4.477381 5.083635 4.489398 3.314075 23 H 3.895393 5.792569 5.794997 4.290230 2.298656 11 12 13 14 15 11 H 0.000000 12 H 2.462601 0.000000 13 H 1.768527 2.578062 0.000000 14 H 2.901128 4.215963 2.282045 0.000000 15 C 3.294898 3.659821 4.219900 3.830995 0.000000 16 C 2.768848 2.584382 3.829112 4.221232 1.377654 17 C 2.740147 4.148634 4.360610 4.362350 2.304598 18 O 3.311039 4.483845 4.546514 3.920266 1.412478 19 H 4.274273 4.423684 4.975076 4.265426 1.071597 20 H 3.408509 2.355915 4.266664 4.978478 2.261281 21 H 3.744717 5.008670 5.422915 5.424534 3.017687 22 O 2.360568 2.958543 3.918989 4.548520 2.281405 23 H 2.294437 4.283342 3.908913 3.910657 3.009370 16 17 18 19 20 16 C 0.000000 17 C 2.304722 0.000000 18 O 2.281453 1.453617 0.000000 19 H 2.261645 3.242194 2.060570 0.000000 20 H 1.071726 3.241740 3.309126 2.878632 0.000000 21 H 3.018023 1.098359 2.078931 3.806422 3.805452 22 O 1.412714 1.453480 2.329678 3.309677 2.060524 23 H 3.009310 1.097346 2.083896 3.959722 3.959823 21 22 23 21 H 0.000000 22 O 2.078923 0.000000 23 H 1.860333 2.083728 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022205 0.720032 -0.699834 2 6 0 2.025211 -0.710948 -0.704108 3 6 0 1.139453 -1.363979 0.110214 4 6 0 0.699031 -0.774771 1.424544 5 6 0 0.696217 0.765433 1.429137 6 6 0 1.132588 1.364155 0.117642 7 1 0 2.589846 1.247573 -1.459762 8 1 0 2.594954 -1.231440 -1.467387 9 1 0 0.968956 -2.437026 0.015941 10 1 0 -0.300540 -1.166894 1.700544 11 1 0 -0.304201 1.152275 1.709565 12 1 0 0.958132 2.437218 0.030327 13 1 0 1.391083 1.135273 2.212963 14 1 0 1.393778 -1.146764 2.207396 15 6 0 -0.644757 -0.686329 -1.003352 16 6 0 -0.645246 0.691320 -0.999259 17 6 0 -2.382435 -0.002333 0.347129 18 8 0 -1.701716 -1.165271 -0.198028 19 1 0 -0.309178 -1.435002 -1.692697 20 1 0 -0.312987 1.443621 -1.686459 21 1 0 -3.416040 -0.002124 -0.024426 22 8 0 -1.703380 1.164397 -0.191601 23 1 0 -2.266634 -0.005195 1.438344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999654 1.0894515 1.0128073 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0101652921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000112 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.838189411752E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9998 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 -0.000142964 0.000265676 0.000000379 2 6 -0.000116907 -0.000245041 0.000044012 3 6 -0.001060680 0.006364601 0.019252461 4 6 -0.000087274 -0.000035706 -0.000078642 5 6 -0.000040781 0.000034072 -0.000040926 6 6 -0.001011923 -0.006360511 0.019424290 7 1 0.000008542 -0.000055875 0.000006009 8 1 0.000015671 0.000054317 -0.000000059 9 1 -0.000028605 -0.000038570 -0.000027254 10 1 0.000074520 0.000007988 -0.000036949 11 1 0.000028166 -0.000003361 -0.000029701 12 1 -0.000029413 0.000031109 -0.000027260 13 1 0.000001702 0.000015546 -0.000003280 14 1 0.000003975 -0.000007767 0.000001655 15 6 0.001259219 -0.006126032 -0.019306514 16 6 0.001235594 0.006097542 -0.019467415 17 6 0.000222587 0.000018480 -0.000235390 18 8 -0.000046240 -0.000083760 0.000218160 19 1 -0.000024197 -0.000048631 0.000003562 20 1 -0.000031227 0.000047437 0.000005294 21 1 -0.000074311 -0.000001662 0.000024950 22 8 -0.000047574 0.000060069 0.000189145 23 1 -0.000107878 0.000010080 0.000083475 ------------------------------------------------------------------- Cartesian Forces: Max 0.019467415 RMS 0.004906455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018234675 RMS 0.002079387 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= -1.28D-05 DEPred=-4.81D-07 R= 2.67D+01 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 3.5844D+00 1.1928D-01 Trust test= 2.67D+01 RLast= 3.98D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00612 0.01268 0.01470 0.01680 Eigenvalues --- 0.01951 0.02087 0.02189 0.02372 0.02564 Eigenvalues --- 0.02635 0.03148 0.03242 0.03392 0.03757 Eigenvalues --- 0.03836 0.04432 0.04554 0.05064 0.05340 Eigenvalues --- 0.05817 0.06307 0.06562 0.06844 0.08617 Eigenvalues --- 0.09039 0.09753 0.11773 0.13819 0.13915 Eigenvalues --- 0.14711 0.14891 0.15664 0.15735 0.16198 Eigenvalues --- 0.16919 0.20206 0.21250 0.22478 0.23773 Eigenvalues --- 0.25208 0.28610 0.29333 0.29958 0.31300 Eigenvalues --- 0.32517 0.32539 0.33902 0.34686 0.34978 Eigenvalues --- 0.35067 0.35085 0.36808 0.37137 0.37456 Eigenvalues --- 0.37858 0.40988 0.46962 0.52049 0.52161 Eigenvalues --- 0.571721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.37748870D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25598 -0.19699 -0.22851 0.32023 -0.15071 Iteration 1 RMS(Cart)= 0.00048866 RMS(Int)= 0.00001380 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001379 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70418 0.00000 -0.00055 -0.00003 -0.00058 2.70360 R2 2.58732 0.00021 0.00035 0.00017 0.00051 2.58784 R3 2.05103 0.00002 0.00006 0.00003 0.00009 2.05113 R4 2.58702 0.00019 0.00040 0.00004 0.00044 2.58746 R5 2.05113 0.00001 0.00006 0.00000 0.00006 2.05119 R6 2.84628 -0.00025 -0.00020 -0.00005 -0.00024 2.84604 R7 2.06092 -0.00003 -0.00024 0.00003 -0.00021 2.06071 R8 4.17567 0.01814 0.00000 0.00000 0.00000 4.17567 R9 2.91058 0.00039 0.00020 -0.00022 0.00001 2.91059 R10 2.09502 0.00125 0.00028 0.00006 0.00035 2.09538 R11 2.09914 0.00000 0.00005 -0.00008 -0.00003 2.09910 R12 2.84647 -0.00025 -0.00024 0.00009 -0.00015 2.84632 R13 2.09506 0.00124 0.00023 0.00006 0.00030 2.09536 R14 2.09922 -0.00001 -0.00002 -0.00007 -0.00009 2.09913 R15 2.06104 -0.00003 -0.00025 0.00007 -0.00018 2.06085 R16 4.16635 0.01823 0.00000 0.00000 0.00000 4.16635 R17 4.45906 0.00244 -0.00103 -0.00243 -0.00345 4.45562 R18 4.34383 -0.00004 0.00167 -0.00217 -0.00053 4.34330 R19 4.46083 0.00248 -0.00103 -0.00238 -0.00339 4.45743 R20 4.33586 -0.00001 0.00186 -0.00196 -0.00012 4.33573 R21 2.60339 -0.00037 0.00015 -0.00008 0.00006 2.60345 R22 2.66920 -0.00063 0.00027 -0.00024 0.00002 2.66922 R23 2.02503 -0.00002 -0.00015 0.00001 -0.00014 2.02489 R24 2.02527 -0.00001 -0.00012 0.00001 -0.00011 2.02516 R25 2.66964 -0.00063 0.00027 -0.00024 0.00003 2.66968 R26 2.74694 -0.00052 0.00019 -0.00005 0.00016 2.74710 R27 2.07560 -0.00004 -0.00009 -0.00010 -0.00019 2.07540 R28 2.74668 -0.00052 0.00025 -0.00001 0.00025 2.74693 R29 2.07368 -0.00153 0.00002 0.00012 0.00012 2.07380 A1 2.06417 0.00007 0.00012 -0.00001 0.00011 2.06428 A2 2.07471 0.00002 0.00046 0.00015 0.00061 2.07532 A3 2.12845 -0.00008 -0.00057 -0.00006 -0.00063 2.12782 A4 2.06448 0.00008 0.00011 -0.00006 0.00006 2.06454 A5 2.07457 0.00002 0.00045 0.00014 0.00059 2.07516 A6 2.12843 -0.00009 -0.00049 -0.00018 -0.00067 2.12776 A7 2.11958 -0.00012 -0.00018 0.00003 -0.00015 2.11943 A8 2.11656 0.00003 -0.00025 -0.00002 -0.00027 2.11629 A9 1.99832 0.00010 0.00057 0.00003 0.00059 1.99891 A10 1.97613 0.00006 0.00006 0.00003 0.00009 1.97622 A11 1.92039 0.00145 0.00034 0.00006 0.00041 1.92080 A12 1.87664 -0.00088 0.00015 0.00000 0.00015 1.87679 A13 1.92976 -0.00079 -0.00033 -0.00007 -0.00040 1.92937 A14 1.91126 0.00046 0.00019 -0.00017 0.00003 1.91128 A15 1.84420 -0.00032 -0.00044 0.00015 -0.00029 1.84391 A16 1.97616 0.00007 0.00006 0.00002 0.00007 1.97623 A17 1.92979 -0.00080 -0.00029 -0.00014 -0.00042 1.92937 A18 1.91123 0.00046 0.00023 -0.00018 0.00005 1.91127 A19 1.92086 0.00145 0.00019 0.00000 0.00019 1.92105 A20 1.87634 -0.00090 0.00019 0.00008 0.00027 1.87660 A21 1.84399 -0.00030 -0.00040 0.00025 -0.00016 1.84383 A22 2.11893 -0.00013 -0.00021 0.00007 -0.00013 2.11880 A23 2.11648 0.00003 -0.00032 0.00004 -0.00028 2.11619 A24 1.99812 0.00010 0.00061 0.00004 0.00065 1.99877 A25 1.91223 0.00210 -0.00041 0.00014 -0.00028 1.91195 A26 2.17005 0.00141 0.00037 0.00018 0.00055 2.17060 A27 0.92726 -0.00067 -0.00014 0.00046 0.00033 0.92759 A28 1.91021 0.00211 -0.00016 0.00022 0.00005 1.91026 A29 2.17229 0.00142 0.00033 0.00017 0.00050 2.17279 A30 0.92783 -0.00068 -0.00021 0.00048 0.00028 0.92810 A31 1.91465 0.00006 0.00004 -0.00006 -0.00001 1.91464 A32 2.34713 0.00013 -0.00017 -0.00022 -0.00040 2.34674 A33 1.94358 -0.00004 0.00023 0.00033 0.00055 1.94413 A34 2.34610 0.00012 -0.00029 -0.00019 -0.00049 2.34561 A35 1.91435 0.00007 0.00007 -0.00009 0.00000 1.91434 A36 1.94306 -0.00004 0.00023 0.00035 0.00057 1.94364 A37 1.89017 0.00004 0.00033 -0.00007 0.00025 1.89042 A38 1.85918 0.00022 0.00016 -0.00035 -0.00017 1.85901 A39 1.89804 0.00006 -0.00034 -0.00021 -0.00057 1.89747 A40 1.89032 0.00003 0.00032 -0.00010 0.00022 1.89053 A41 2.02161 -0.00036 0.00006 0.00077 0.00084 2.02245 A42 1.89797 0.00006 -0.00051 -0.00012 -0.00065 1.89733 A43 1.58543 0.00132 0.00080 0.00061 0.00141 1.58684 A44 1.54767 -0.00042 0.00067 0.00003 0.00070 1.54837 A45 1.86813 -0.00016 -0.00011 0.00025 0.00014 1.86828 A46 1.58556 0.00132 0.00058 0.00056 0.00115 1.58671 A47 1.54508 -0.00042 0.00074 0.00003 0.00077 1.54585 A48 1.86819 -0.00016 -0.00015 0.00026 0.00011 1.86830 A49 1.05860 -0.00049 -0.00066 0.00040 -0.00028 1.05832 A50 1.77727 0.00101 -0.00042 -0.00006 -0.00045 1.77682 A51 1.77878 0.00102 -0.00041 -0.00013 -0.00051 1.77827 D1 -0.00108 0.00000 -0.00022 0.00066 0.00043 -0.00064 D2 2.95482 0.00001 0.00018 0.00006 0.00024 2.95506 D3 -2.95612 -0.00001 -0.00024 0.00024 0.00000 -2.95612 D4 -0.00022 0.00000 0.00016 -0.00036 -0.00019 -0.00042 D5 0.54948 -0.00004 0.00020 -0.00058 -0.00039 0.54909 D6 -2.94386 -0.00001 0.00058 -0.00004 0.00055 -2.94331 D7 -2.78472 -0.00001 0.00033 -0.00013 0.00020 -2.78452 D8 0.00513 0.00002 0.00072 0.00041 0.00113 0.00626 D9 -0.54714 0.00003 0.00016 -0.00041 -0.00025 -0.54739 D10 2.94291 0.00001 -0.00041 -0.00053 -0.00094 2.94197 D11 2.78619 0.00001 -0.00036 0.00017 -0.00019 2.78600 D12 -0.00695 -0.00001 -0.00093 0.00005 -0.00088 -0.00783 D13 0.52163 -0.00004 -0.00007 0.00006 -0.00001 0.52162 D14 2.69084 0.00008 -0.00020 0.00004 -0.00016 2.69068 D15 -1.59196 -0.00003 -0.00046 0.00025 -0.00021 -1.59217 D16 -2.94644 -0.00003 0.00032 0.00017 0.00048 -2.94596 D17 -0.77723 0.00009 0.00019 0.00015 0.00034 -0.77689 D18 1.22315 -0.00002 -0.00007 0.00036 0.00029 1.22344 D19 0.00145 0.00000 0.00001 0.00007 0.00008 0.00153 D20 2.16620 0.00133 0.00009 -0.00003 0.00006 2.16626 D21 -2.09210 0.00077 -0.00043 0.00009 -0.00034 -2.09244 D22 -2.16265 -0.00135 -0.00024 0.00002 -0.00022 -2.16286 D23 0.00210 -0.00001 -0.00016 -0.00008 -0.00023 0.00187 D24 2.02698 -0.00057 -0.00068 0.00003 -0.00064 2.02635 D25 2.09539 -0.00077 0.00038 -0.00003 0.00035 2.09574 D26 -2.02304 0.00056 0.00046 -0.00012 0.00033 -2.02271 D27 0.00184 0.00000 -0.00006 -0.00001 -0.00007 0.00177 D28 -0.75800 -0.00094 0.00047 -0.00002 0.00043 -0.75757 D29 -1.77204 -0.00135 0.00088 -0.00066 0.00021 -1.77184 D30 1.43778 -0.00039 0.00057 0.00001 0.00056 1.43833 D31 0.42374 -0.00079 0.00098 -0.00063 0.00033 0.42406 D32 -2.77893 -0.00044 0.00036 -0.00014 0.00021 -2.77871 D33 2.49022 -0.00084 0.00077 -0.00078 -0.00001 2.49020 D34 -0.52446 0.00005 -0.00006 0.00019 0.00013 -0.52433 D35 2.94666 0.00003 -0.00027 -0.00032 -0.00058 2.94608 D36 -2.69408 -0.00006 0.00012 0.00036 0.00048 -2.69360 D37 0.77704 -0.00008 -0.00008 -0.00015 -0.00023 0.77681 D38 1.58890 0.00005 0.00039 0.00003 0.00042 1.58932 D39 -1.22316 0.00002 0.00019 -0.00048 -0.00029 -1.22345 D40 -1.44227 0.00040 -0.00035 0.00008 -0.00024 -1.44251 D41 -0.42875 0.00080 -0.00069 0.00079 0.00011 -0.42863 D42 0.75390 0.00096 -0.00034 0.00001 -0.00032 0.75358 D43 1.76742 0.00136 -0.00068 0.00071 0.00004 1.76746 D44 2.77458 0.00045 -0.00023 0.00023 0.00001 2.77459 D45 -2.49508 0.00085 -0.00057 0.00093 0.00036 -2.49472 D46 0.03909 -0.00068 -0.00068 -0.00003 -0.00070 0.03839 D47 -1.82881 -0.00050 -0.00056 -0.00027 -0.00082 -1.82963 D48 2.11249 -0.00030 0.00007 0.00010 0.00017 2.11267 D49 0.24460 -0.00011 0.00018 -0.00014 0.00005 0.24465 D50 -0.46385 0.00080 -0.00094 0.00068 -0.00025 -0.46410 D51 1.23153 0.00136 -0.00121 0.00061 -0.00064 1.23089 D52 -2.02921 -0.00066 0.00002 0.00030 0.00035 -2.02886 D53 -0.33383 -0.00011 -0.00025 0.00023 -0.00005 -0.33387 D54 -0.03551 0.00070 0.00035 0.00000 0.00034 -0.03517 D55 1.83241 0.00050 0.00020 0.00024 0.00043 1.83284 D56 -2.11304 0.00031 -0.00018 -0.00007 -0.00026 -2.11330 D57 -0.24512 0.00011 -0.00033 0.00018 -0.00017 -0.24528 D58 0.46624 -0.00080 0.00081 -0.00073 0.00006 0.46630 D59 -1.22657 -0.00135 0.00109 -0.00079 0.00034 -1.22624 D60 2.02742 0.00066 0.00019 -0.00022 -0.00006 2.02735 D61 0.33460 0.00011 0.00047 -0.00028 0.00021 0.33482 D62 -2.67206 -0.00040 -0.00021 -0.00033 -0.00054 -2.67260 D63 -0.00068 0.00001 -0.00011 -0.00003 -0.00014 -0.00081 D64 0.00460 0.00000 0.00014 -0.00011 0.00003 0.00463 D65 2.67598 0.00040 0.00024 0.00020 0.00044 2.67642 D66 -1.56397 0.00063 0.00051 0.00022 0.00073 -1.56324 D67 -0.01289 0.00060 0.00146 0.00044 0.00190 -0.01098 D68 1.92825 0.00029 0.00035 0.00018 0.00053 1.92879 D69 -2.80384 0.00026 0.00130 0.00040 0.00170 -2.80214 D70 1.56238 -0.00064 -0.00034 -0.00019 -0.00053 1.56185 D71 0.01396 -0.00061 -0.00129 -0.00039 -0.00169 0.01227 D72 -1.93399 -0.00029 -0.00041 -0.00009 -0.00049 -1.93448 D73 2.80077 -0.00026 -0.00135 -0.00029 -0.00165 2.79912 D74 -2.65329 0.00048 -0.00053 -0.00036 -0.00089 -2.65417 D75 2.05089 -0.00078 -0.00158 -0.00100 -0.00258 2.04831 D76 1.59994 0.00032 -0.00115 -0.00003 -0.00117 1.59877 D77 0.02093 -0.00094 -0.00219 -0.00067 -0.00286 0.01807 D78 -0.44289 0.00010 -0.00047 0.00041 -0.00004 -0.44293 D79 -2.02190 -0.00116 -0.00151 -0.00023 -0.00173 -2.02363 D80 -1.59968 -0.00031 0.00129 0.00006 0.00135 -1.59833 D81 -0.02133 0.00095 0.00213 0.00065 0.00279 -0.01854 D82 2.65365 -0.00048 0.00067 0.00038 0.00104 2.65468 D83 -2.05118 0.00078 0.00151 0.00096 0.00247 -2.04871 D84 0.44319 -0.00009 0.00072 -0.00043 0.00027 0.44346 D85 2.02155 0.00116 0.00156 0.00015 0.00170 2.02326 D86 0.46603 0.00028 0.00009 -0.00046 -0.00032 0.46571 D87 1.55031 0.00004 -0.00061 -0.00007 -0.00073 1.54958 D88 2.59859 0.00012 0.00030 -0.00018 0.00016 2.59875 D89 -2.60032 -0.00012 -0.00041 0.00021 -0.00024 -2.60056 D90 -1.55188 -0.00004 0.00037 0.00013 0.00053 -1.55135 D91 -0.46761 -0.00029 -0.00034 0.00052 0.00013 -0.46748 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003193 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-8.697944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.133420 -0.804958 0.223666 2 6 0 -3.136885 0.625720 0.222324 3 6 0 -1.958082 1.277256 -0.024049 4 6 0 -0.634102 0.686876 0.384287 5 6 0 -0.630552 -0.853334 0.386428 6 6 0 -1.951296 -1.451020 -0.022319 7 1 0 -4.082136 -1.331914 0.242970 8 1 0 -4.088257 1.147976 0.240249 9 1 0 -1.934548 2.349852 -0.219319 10 1 0 0.173454 1.076960 -0.267773 11 1 0 0.180005 -1.241496 -0.263033 12 1 0 -1.922386 -2.524132 -0.214429 13 1 0 -0.398379 -1.222322 1.408113 14 1 0 -0.401838 1.059778 1.404516 15 6 0 -1.824576 0.597033 -2.122170 16 6 0 -1.822425 -0.780649 -2.118712 17 6 0 0.284993 -0.089853 -2.746666 18 8 0 -0.553205 1.074210 -2.510814 19 1 0 -2.579702 1.346011 -2.252478 20 1 0 -2.575536 -1.531877 -2.248907 21 1 0 0.583889 -0.091455 -3.803466 22 8 0 -0.549529 -1.255487 -2.506109 23 1 0 1.104732 -0.087194 -2.017060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430683 0.000000 3 C 2.403830 1.369225 0.000000 4 C 2.915127 2.508764 1.506058 0.000000 5 C 2.508621 2.914830 2.543667 1.540216 0.000000 6 C 1.369424 2.403814 2.728285 2.543802 1.506209 7 H 1.085411 2.173995 3.375007 3.998053 3.487556 8 H 2.173923 1.085441 2.150399 3.487771 3.997791 9 H 3.403874 2.147858 1.090480 2.195675 3.511088 10 H 3.836476 3.376708 2.154754 1.108825 2.190990 11 H 3.377311 3.837164 3.312498 2.190985 1.108816 12 H 2.148044 3.404017 3.806320 3.511227 2.195775 13 H 3.009578 3.510096 3.275920 2.179180 1.110810 14 H 3.511864 3.011058 2.123674 1.110797 2.179177 15 C 3.030116 2.686937 2.209670 2.776262 3.134058 16 C 2.684406 3.030863 2.939557 3.135402 2.775170 17 C 4.584736 4.586523 3.783255 3.354238 3.352224 18 O 4.203114 3.787689 2.863373 2.922016 3.480721 19 H 3.326344 2.637028 2.314527 3.342507 3.949700 20 H 2.636905 3.328261 3.636272 3.952942 3.344903 21 H 5.526778 5.528606 4.755942 4.430189 4.428379 22 O 3.785650 4.204485 3.815682 3.483435 2.921482 23 H 4.847471 4.849165 3.900596 3.064180 3.061852 6 7 8 9 10 6 C 0.000000 7 H 2.150592 0.000000 8 H 3.374956 2.479900 0.000000 9 H 3.806011 4.287336 2.508819 0.000000 10 H 3.311418 4.916664 4.292472 2.462982 0.000000 11 H 2.155061 4.293025 4.917412 4.167857 2.318470 12 H 1.090556 2.509008 4.287437 4.874002 4.166924 13 H 2.123674 3.865182 4.538438 4.215303 2.902117 14 H 3.277314 4.540261 3.866909 2.578824 1.768561 15 C 2.935976 3.796222 3.317954 2.589462 2.767895 16 C 2.204738 3.314775 3.797143 3.663374 3.295485 17 C 3.778337 5.436217 5.438677 4.155239 2.742044 18 O 3.811043 5.081940 4.479998 2.964173 2.357811 19 H 3.632064 3.956748 2.920384 2.357469 3.404602 20 H 2.313851 2.918781 3.958010 4.426954 4.276432 21 H 4.751068 6.299538 6.302124 5.014840 3.746302 22 O 2.858740 4.476895 5.083475 4.488447 3.312576 23 H 3.895936 5.793157 5.795536 4.290489 2.298377 11 12 13 14 15 11 H 0.000000 12 H 2.463243 0.000000 13 H 1.768510 2.578749 0.000000 14 H 2.900884 4.216333 2.282106 0.000000 15 C 3.294682 3.659333 4.219833 3.830905 0.000000 16 C 2.768691 2.583800 3.829031 4.221182 1.377688 17 C 2.739660 4.148550 4.360238 4.361846 2.304797 18 O 3.309473 4.482868 4.544889 3.918281 1.412490 19 H 4.274234 4.423090 4.975383 4.265985 1.071524 20 H 3.408963 2.355903 4.267275 4.978870 2.261031 21 H 3.744380 5.008046 5.422571 5.424027 3.016865 22 O 2.358772 2.957363 3.917280 4.547005 2.281444 23 H 2.294372 4.283876 3.908922 3.910560 3.009994 16 17 18 19 20 16 C 0.000000 17 C 2.304937 0.000000 18 O 2.281483 1.453700 0.000000 19 H 2.261426 3.242284 2.060899 0.000000 20 H 1.071668 3.241886 3.309095 2.877894 0.000000 21 H 3.017239 1.098256 2.079112 3.805284 3.804397 22 O 1.412732 1.453615 2.329705 3.309642 2.060886 23 H 3.009894 1.097408 2.083605 3.960374 3.960460 21 22 23 21 H 0.000000 22 O 2.079120 0.000000 23 H 1.860791 2.083424 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022326 0.719939 -0.699351 2 6 0 2.025504 -0.710734 -0.703578 3 6 0 1.139174 -1.364023 0.110307 4 6 0 0.698221 -0.774914 1.424354 5 6 0 0.695469 0.765292 1.429164 6 6 0 1.132334 1.364242 0.118029 7 1 0 2.590228 1.248122 -1.458710 8 1 0 2.595484 -1.231760 -1.466361 9 1 0 0.968482 -2.436847 0.015125 10 1 0 -0.301731 -1.166691 1.700219 11 1 0 -0.305344 1.151758 1.709325 12 1 0 0.957703 2.437121 0.030003 13 1 0 1.389679 1.135027 2.213554 14 1 0 1.392359 -1.147070 2.207643 15 6 0 -0.644472 -0.686113 -1.004003 16 6 0 -0.645082 0.691569 -0.999633 17 6 0 -2.382718 -0.002552 0.346306 18 8 0 -1.700634 -1.165306 -0.197764 19 1 0 -0.308976 -1.434261 -1.693845 20 1 0 -0.313028 1.443622 -1.687112 21 1 0 -3.415622 -0.002410 -0.026890 22 8 0 -1.702617 1.164389 -0.191010 23 1 0 -2.267759 -0.005511 1.437673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000421 1.0897367 1.0130408 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0248991401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 0.000133 -0.000014 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.838305041071E-02 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9998 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 0.000026460 -0.000020951 0.000020012 2 6 0.000010680 0.000004518 -0.000008447 3 6 -0.001233507 0.006211716 0.019180728 4 6 0.000027393 -0.000012958 -0.000076756 5 6 0.000033261 0.000004094 -0.000068934 6 6 -0.001220481 -0.006173675 0.019348686 7 1 0.000007502 -0.000004542 -0.000001109 8 1 0.000002308 0.000007696 0.000005336 9 1 0.000006025 0.000007261 -0.000001263 10 1 -0.000013204 0.000013970 -0.000003496 11 1 -0.000035216 -0.000015029 0.000004350 12 1 0.000008629 -0.000002144 0.000003095 13 1 -0.000013346 0.000007304 0.000013659 14 1 -0.000008668 -0.000005434 0.000015251 15 6 0.001320702 -0.006157451 -0.019229628 16 6 0.001281971 0.006131731 -0.019404138 17 6 0.000089940 -0.000002453 -0.000019141 18 8 -0.000059159 -0.000064756 0.000101505 19 1 -0.000020495 -0.000007839 0.000002453 20 1 -0.000018320 0.000006167 0.000005150 21 1 -0.000054689 -0.000001463 0.000012858 22 8 -0.000060237 0.000060891 0.000085468 23 1 -0.000077550 0.000013347 0.000014359 ------------------------------------------------------------------- Cartesian Forces: Max 0.019404138 RMS 0.004886021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018192600 RMS 0.002073626 Search for a local minimum. Step number 20 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 13 14 15 16 17 18 19 20 DE= -1.16D-06 DEPred=-8.70D-07 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 3.5844D+00 3.0129D-02 Trust test= 1.33D+00 RLast= 1.00D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00530 0.01332 0.01469 0.01594 Eigenvalues --- 0.01943 0.02087 0.02194 0.02257 0.02476 Eigenvalues --- 0.02634 0.02800 0.03192 0.03341 0.03607 Eigenvalues --- 0.03804 0.04431 0.04628 0.05073 0.05338 Eigenvalues --- 0.05817 0.06232 0.06519 0.06844 0.08594 Eigenvalues --- 0.09028 0.09747 0.11865 0.13792 0.13879 Eigenvalues --- 0.14834 0.14895 0.15666 0.15668 0.16194 Eigenvalues --- 0.16924 0.20209 0.21177 0.22382 0.23910 Eigenvalues --- 0.25197 0.28611 0.29383 0.29971 0.31299 Eigenvalues --- 0.32515 0.32540 0.33806 0.34969 0.34982 Eigenvalues --- 0.35073 0.35174 0.36763 0.37410 0.37495 Eigenvalues --- 0.38277 0.40991 0.47509 0.52080 0.52379 Eigenvalues --- 0.589851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.33522447D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57482 -0.58644 -0.07157 0.18198 -0.09878 Iteration 1 RMS(Cart)= 0.00038137 RMS(Int)= 0.00001936 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001936 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70360 0.00013 -0.00015 0.00003 -0.00011 2.70349 R2 2.58784 0.00002 0.00016 -0.00016 0.00001 2.58785 R3 2.05113 0.00000 0.00004 -0.00004 0.00001 2.05114 R4 2.58746 0.00005 0.00011 -0.00003 0.00008 2.58754 R5 2.05119 0.00000 0.00003 0.00000 0.00003 2.05121 R6 2.84604 -0.00023 -0.00006 0.00004 -0.00003 2.84601 R7 2.06071 0.00001 -0.00004 0.00002 -0.00003 2.06068 R8 4.17567 0.01808 0.00000 0.00000 0.00000 4.17567 R9 2.91059 0.00041 -0.00008 0.00016 0.00004 2.91062 R10 2.09538 0.00119 0.00005 0.00000 0.00003 2.09541 R11 2.09910 0.00001 -0.00004 0.00008 0.00004 2.09914 R12 2.84632 -0.00024 0.00000 -0.00006 -0.00006 2.84626 R13 2.09536 0.00119 0.00004 -0.00004 -0.00002 2.09534 R14 2.09913 0.00001 -0.00005 0.00006 0.00001 2.09913 R15 2.06085 0.00000 -0.00002 -0.00003 -0.00005 2.06080 R16 4.16635 0.01819 0.00000 0.00000 0.00000 4.16635 R17 4.45562 0.00245 -0.00149 -0.00149 -0.00299 4.45262 R18 4.34330 -0.00003 -0.00113 -0.00110 -0.00219 4.34111 R19 4.45743 0.00248 -0.00144 -0.00150 -0.00295 4.45448 R20 4.33573 -0.00001 -0.00096 -0.00095 -0.00188 4.33386 R21 2.60345 -0.00038 -0.00002 0.00014 0.00012 2.60357 R22 2.66922 -0.00068 -0.00012 -0.00011 -0.00023 2.66899 R23 2.02489 0.00001 -0.00001 0.00002 0.00001 2.02490 R24 2.02516 0.00001 -0.00001 0.00002 0.00001 2.02517 R25 2.66968 -0.00068 -0.00011 -0.00010 -0.00021 2.66946 R26 2.74710 -0.00055 0.00004 0.00010 0.00012 2.74722 R27 2.07540 -0.00003 -0.00011 -0.00002 -0.00013 2.07527 R28 2.74693 -0.00056 0.00007 0.00010 0.00016 2.74709 R29 2.07380 -0.00154 -0.00012 0.00004 -0.00003 2.07377 A1 2.06428 0.00007 0.00001 -0.00001 0.00000 2.06428 A2 2.07532 -0.00002 0.00022 -0.00003 0.00019 2.07551 A3 2.12782 -0.00004 -0.00018 -0.00003 -0.00021 2.12761 A4 2.06454 0.00008 -0.00001 0.00005 0.00004 2.06458 A5 2.07516 -0.00003 0.00022 -0.00002 0.00020 2.07536 A6 2.12776 -0.00004 -0.00023 0.00005 -0.00018 2.12758 A7 2.11943 -0.00012 -0.00004 0.00000 -0.00005 2.11939 A8 2.11629 0.00006 -0.00007 0.00004 -0.00003 2.11626 A9 1.99891 0.00006 0.00011 -0.00002 0.00009 1.99900 A10 1.97622 0.00004 0.00002 -0.00003 0.00000 1.97621 A11 1.92080 0.00144 -0.00001 -0.00001 -0.00001 1.92079 A12 1.87679 -0.00088 0.00003 -0.00008 -0.00006 1.87674 A13 1.92937 -0.00078 0.00006 0.00007 0.00011 1.92948 A14 1.91128 0.00046 -0.00016 0.00002 -0.00014 1.91114 A15 1.84391 -0.00031 0.00005 0.00003 0.00009 1.84400 A16 1.97623 0.00006 0.00001 -0.00001 0.00001 1.97624 A17 1.92937 -0.00080 0.00002 0.00010 0.00010 1.92947 A18 1.91127 0.00046 -0.00016 0.00003 -0.00014 1.91114 A19 1.92105 0.00144 -0.00007 -0.00003 -0.00008 1.92097 A20 1.87660 -0.00090 0.00008 -0.00014 -0.00007 1.87653 A21 1.84383 -0.00030 0.00013 0.00005 0.00018 1.84401 A22 2.11880 -0.00011 -0.00002 -0.00005 -0.00007 2.11872 A23 2.11619 0.00006 -0.00004 0.00001 -0.00004 2.11616 A24 1.99877 0.00005 0.00012 -0.00008 0.00005 1.99882 A25 1.91195 0.00211 -0.00004 0.00004 0.00001 1.91196 A26 2.17060 0.00141 -0.00005 -0.00008 -0.00013 2.17047 A27 0.92759 -0.00068 0.00021 0.00031 0.00050 0.92809 A28 1.91026 0.00211 0.00007 0.00010 0.00019 1.91045 A29 2.17279 0.00142 -0.00005 -0.00014 -0.00019 2.17260 A30 0.92810 -0.00069 0.00020 0.00031 0.00049 0.92860 A31 1.91464 0.00007 -0.00001 0.00006 0.00003 1.91468 A32 2.34674 0.00015 -0.00020 -0.00004 -0.00024 2.34650 A33 1.94413 -0.00007 0.00025 0.00011 0.00037 1.94449 A34 2.34561 0.00015 -0.00021 -0.00003 -0.00023 2.34538 A35 1.91434 0.00007 -0.00001 0.00005 0.00003 1.91437 A36 1.94364 -0.00008 0.00026 0.00008 0.00035 1.94398 A37 1.89042 0.00002 0.00001 -0.00010 -0.00008 1.89034 A38 1.85901 0.00025 -0.00015 0.00011 -0.00007 1.85895 A39 1.89747 0.00007 -0.00030 -0.00006 -0.00034 1.89713 A40 1.89053 0.00002 -0.00003 -0.00011 -0.00013 1.89040 A41 2.02245 -0.00038 0.00068 0.00017 0.00083 2.02329 A42 1.89733 0.00008 -0.00028 -0.00001 -0.00027 1.89706 A43 1.58684 0.00130 0.00052 0.00044 0.00094 1.58778 A44 1.54837 -0.00042 0.00018 -0.00003 0.00015 1.54852 A45 1.86828 -0.00018 0.00011 -0.00010 0.00002 1.86830 A46 1.58671 0.00130 0.00042 0.00036 0.00077 1.58748 A47 1.54585 -0.00042 0.00019 -0.00002 0.00016 1.54601 A48 1.86830 -0.00018 0.00011 -0.00011 0.00001 1.86831 A49 1.05832 -0.00049 0.00025 0.00041 0.00067 1.05900 A50 1.77682 0.00100 0.00015 -0.00017 -0.00006 1.77676 A51 1.77827 0.00101 0.00010 -0.00024 -0.00017 1.77810 D1 -0.00064 -0.00001 0.00031 -0.00059 -0.00028 -0.00092 D2 2.95506 0.00002 0.00018 -0.00011 0.00007 2.95513 D3 -2.95612 -0.00002 0.00000 -0.00013 -0.00013 -2.95625 D4 -0.00042 0.00000 -0.00013 0.00035 0.00022 -0.00020 D5 0.54909 -0.00003 -0.00023 0.00050 0.00028 0.54937 D6 -2.94331 -0.00003 0.00001 0.00007 0.00008 -2.94323 D7 -2.78452 -0.00001 0.00014 0.00003 0.00017 -2.78435 D8 0.00626 -0.00001 0.00038 -0.00040 -0.00003 0.00624 D9 -0.54739 0.00004 -0.00024 0.00040 0.00016 -0.54723 D10 2.94197 0.00004 -0.00026 0.00034 0.00008 2.94205 D11 2.78600 0.00000 -0.00016 -0.00009 -0.00025 2.78575 D12 -0.00783 0.00000 -0.00018 -0.00014 -0.00032 -0.00815 D13 0.52162 -0.00004 0.00006 -0.00010 -0.00003 0.52159 D14 2.69068 0.00008 0.00016 -0.00004 0.00011 2.69080 D15 -1.59217 -0.00003 0.00023 -0.00005 0.00019 -1.59198 D16 -2.94596 -0.00003 0.00005 -0.00003 0.00002 -2.94594 D17 -0.77689 0.00008 0.00015 0.00003 0.00017 -0.77673 D18 1.22344 -0.00003 0.00022 0.00002 0.00024 1.22368 D19 0.00153 -0.00001 0.00004 -0.00004 0.00000 0.00153 D20 2.16626 0.00132 -0.00002 0.00000 -0.00002 2.16624 D21 -2.09244 0.00077 0.00005 0.00013 0.00018 -2.09226 D22 -2.16286 -0.00134 -0.00002 -0.00005 -0.00007 -2.16294 D23 0.00187 -0.00001 -0.00008 -0.00001 -0.00010 0.00177 D24 2.02635 -0.00056 -0.00001 0.00012 0.00010 2.02645 D25 2.09574 -0.00078 -0.00002 -0.00015 -0.00017 2.09557 D26 -2.02271 0.00055 -0.00009 -0.00011 -0.00019 -2.02290 D27 0.00177 0.00000 -0.00002 0.00002 0.00001 0.00178 D28 -0.75757 -0.00094 -0.00009 -0.00008 -0.00015 -0.75772 D29 -1.77184 -0.00134 -0.00030 -0.00047 -0.00076 -1.77260 D30 1.43833 -0.00040 -0.00002 -0.00008 -0.00008 1.43826 D31 0.42406 -0.00080 -0.00023 -0.00047 -0.00069 0.42338 D32 -2.77871 -0.00044 -0.00014 0.00000 -0.00013 -2.77884 D33 2.49020 -0.00084 -0.00035 -0.00039 -0.00074 2.48946 D34 -0.52433 0.00004 0.00004 -0.00017 -0.00013 -0.52447 D35 2.94608 0.00003 -0.00015 0.00022 0.00006 2.94615 D36 -2.69360 -0.00007 0.00006 -0.00028 -0.00021 -2.69382 D37 0.77681 -0.00007 -0.00014 0.00011 -0.00002 0.77680 D38 1.58932 0.00003 -0.00010 -0.00024 -0.00035 1.58897 D39 -1.22345 0.00003 -0.00029 0.00015 -0.00015 -1.22360 D40 -1.44251 0.00041 0.00011 0.00009 0.00018 -1.44233 D41 -0.42863 0.00080 0.00038 0.00053 0.00090 -0.42774 D42 0.75358 0.00096 0.00009 0.00013 0.00022 0.75380 D43 1.76746 0.00136 0.00036 0.00057 0.00093 1.76839 D44 2.77459 0.00045 0.00022 -0.00002 0.00019 2.77478 D45 -2.49472 0.00084 0.00049 0.00042 0.00090 -2.49381 D46 0.03839 -0.00068 0.00002 0.00000 0.00001 0.03840 D47 -1.82963 -0.00047 -0.00009 0.00011 0.00000 -1.82962 D48 2.11267 -0.00031 -0.00002 -0.00013 -0.00017 2.11250 D49 0.24465 -0.00010 -0.00013 -0.00002 -0.00017 0.24448 D50 -0.46410 0.00081 0.00029 0.00049 0.00075 -0.46335 D51 1.23089 0.00136 0.00026 0.00036 0.00068 1.23157 D52 -2.02886 -0.00067 0.00017 0.00017 0.00029 -2.02857 D53 -0.33387 -0.00012 0.00015 0.00004 0.00022 -0.33365 D54 -0.03517 0.00070 -0.00011 -0.00010 -0.00021 -0.03538 D55 1.83284 0.00048 -0.00001 -0.00022 -0.00021 1.83263 D56 -2.11330 0.00032 0.00001 0.00014 0.00016 -2.11314 D57 -0.24528 0.00010 0.00011 0.00002 0.00016 -0.24513 D58 0.46630 -0.00081 -0.00035 -0.00052 -0.00084 0.46546 D59 -1.22624 -0.00135 -0.00040 -0.00051 -0.00096 -1.22720 D60 2.02735 0.00067 -0.00007 -0.00006 -0.00008 2.02727 D61 0.33482 0.00012 -0.00012 -0.00005 -0.00020 0.33461 D62 -2.67260 -0.00038 -0.00024 -0.00036 -0.00060 -2.67320 D63 -0.00081 0.00001 -0.00005 -0.00004 -0.00009 -0.00091 D64 0.00463 0.00000 -0.00005 0.00003 -0.00002 0.00461 D65 2.67642 0.00039 0.00014 0.00035 0.00048 2.67690 D66 -1.56324 0.00062 0.00016 0.00015 0.00032 -1.56292 D67 -0.01098 0.00058 0.00051 0.00026 0.00076 -0.01022 D68 1.92879 0.00028 0.00014 -0.00010 0.00004 1.92883 D69 -2.80214 0.00023 0.00049 0.00000 0.00048 -2.80166 D70 1.56185 -0.00063 -0.00010 -0.00010 -0.00021 1.56164 D71 0.01227 -0.00059 -0.00043 -0.00019 -0.00062 0.01166 D72 -1.93448 -0.00028 -0.00008 0.00011 0.00003 -1.93446 D73 2.79912 -0.00024 -0.00041 0.00002 -0.00038 2.79874 D74 -2.65417 0.00048 -0.00027 -0.00003 -0.00031 -2.65449 D75 2.04831 -0.00076 -0.00086 -0.00048 -0.00134 2.04697 D76 1.59877 0.00032 -0.00017 0.00009 -0.00009 1.59868 D77 0.01807 -0.00091 -0.00076 -0.00036 -0.00112 0.01695 D78 -0.44293 0.00007 0.00039 0.00007 0.00044 -0.44249 D79 -2.02363 -0.00117 -0.00020 -0.00038 -0.00059 -2.02422 D80 -1.59833 -0.00032 0.00024 -0.00003 0.00021 -1.59812 D81 -0.01854 0.00091 0.00073 0.00034 0.00106 -0.01748 D82 2.65468 -0.00048 0.00031 0.00008 0.00040 2.65509 D83 -2.04871 0.00076 0.00080 0.00045 0.00126 -2.04745 D84 0.44346 -0.00007 -0.00034 -0.00005 -0.00037 0.44310 D85 2.02326 0.00117 0.00015 0.00032 0.00049 2.02374 D86 0.46571 0.00031 -0.00035 -0.00014 -0.00055 0.46516 D87 1.54958 0.00006 -0.00018 0.00023 0.00011 1.54969 D88 2.59875 0.00012 -0.00008 -0.00019 -0.00034 2.59841 D89 -2.60056 -0.00012 0.00008 0.00017 0.00032 -2.60024 D90 -1.55135 -0.00006 0.00015 -0.00023 -0.00014 -1.55150 D91 -0.46748 -0.00031 0.00031 0.00014 0.00052 -0.46696 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001837 0.001800 NO RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-2.438842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.133395 -0.804913 0.223918 2 6 0 -3.136859 0.625708 0.222394 3 6 0 -1.958086 1.277282 -0.024257 4 6 0 -0.634047 0.686864 0.383776 5 6 0 -0.630554 -0.853367 0.385925 6 6 0 -1.951377 -1.451012 -0.022510 7 1 0 -4.082009 -1.332046 0.243567 8 1 0 -4.088130 1.148164 0.240740 9 1 0 -1.934649 2.349857 -0.219579 10 1 0 0.173403 1.077038 -0.268391 11 1 0 0.179790 -1.241665 -0.263703 12 1 0 -1.922602 -2.524113 -0.214560 13 1 0 -0.398333 -1.222215 1.407654 14 1 0 -0.401693 1.059622 1.404062 15 6 0 -1.824592 0.597012 -2.122364 16 6 0 -1.822381 -0.780734 -2.118925 17 6 0 0.285228 -0.089783 -2.746019 18 8 0 -0.553024 1.074257 -2.509841 19 1 0 -2.579892 1.345778 -2.252922 20 1 0 -2.575597 -1.531821 -2.249375 21 1 0 0.583579 -0.091338 -3.802901 22 8 0 -0.549271 -1.255504 -2.505290 23 1 0 1.104713 -0.087094 -2.016149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430625 0.000000 3 C 2.403846 1.369267 0.000000 4 C 2.915080 2.508755 1.506043 0.000000 5 C 2.508546 2.914784 2.543669 1.540236 0.000000 6 C 1.369430 2.403770 2.728303 2.543804 1.506177 7 H 1.085414 2.174064 3.375110 3.998011 3.487397 8 H 2.174008 1.085456 2.150345 3.487685 3.997754 9 H 3.403858 2.147869 1.090466 2.195712 3.511116 10 H 3.836538 3.376745 2.154750 1.108843 2.191105 11 H 3.377236 3.837125 3.312544 2.191069 1.108806 12 H 2.148006 3.403927 3.806321 3.511232 2.195760 13 H 3.009308 3.509869 3.275772 2.179098 1.110813 14 H 3.511613 3.010939 2.123636 1.110819 2.179107 15 C 3.030412 2.687147 2.209670 2.776006 3.133822 16 C 2.684819 3.031123 2.939640 3.135203 2.774887 17 C 4.584639 4.586293 3.782765 3.353187 3.351237 18 O 4.202741 3.787151 2.862437 2.920558 3.479541 19 H 3.326646 2.637404 2.314796 3.342553 3.949641 20 H 2.637558 3.328601 3.636418 3.952931 3.344891 21 H 5.526333 5.528003 4.755138 4.429049 4.427310 22 O 3.785406 4.204144 3.815139 3.482338 2.920179 23 H 4.847136 4.848721 3.899987 3.062995 3.060766 6 7 8 9 10 6 C 0.000000 7 H 2.150475 0.000000 8 H 3.375016 2.480219 0.000000 9 H 3.806011 4.287431 2.508673 0.000000 10 H 3.311523 4.916738 4.292428 2.462993 0.000000 11 H 2.154964 4.292834 4.917407 4.167953 2.318717 12 H 1.090530 2.508773 4.287473 4.873987 4.167064 13 H 2.123596 3.864793 4.538170 4.215193 2.902167 14 H 3.277180 4.539994 3.866649 2.578928 1.768654 15 C 2.935961 3.796686 3.318378 2.589434 2.767604 16 C 2.204738 3.315303 3.797668 3.663430 3.295292 17 C 3.777942 5.436322 5.438704 4.154828 2.740916 18 O 3.810406 5.081859 4.479747 2.963333 2.356227 19 H 3.632053 3.957215 2.920990 2.357752 3.404588 20 H 2.314111 2.919580 3.958629 4.426998 4.276383 21 H 4.750376 6.299284 6.301767 5.014090 3.745145 22 O 2.858027 4.476864 5.083485 4.488025 3.311605 23 H 3.895453 5.792953 5.795259 4.290002 2.297216 11 12 13 14 15 11 H 0.000000 12 H 2.463156 0.000000 13 H 1.768626 2.578742 0.000000 14 H 2.900946 4.216190 2.281842 0.000000 15 C 3.294375 3.659336 4.219577 3.830709 0.000000 16 C 2.768212 2.583799 3.828783 4.220984 1.377752 17 C 2.738584 4.148344 4.359203 4.360753 2.304772 18 O 3.308422 4.482446 4.543620 3.916855 1.412370 19 H 4.274073 4.423008 4.975299 4.266142 1.071529 20 H 3.408701 2.356165 4.267340 4.978859 2.260989 21 H 3.743291 5.007547 5.421523 5.422908 3.016176 22 O 2.357209 2.956831 3.915995 4.545835 2.281423 23 H 2.293379 4.283622 3.907694 3.909227 3.010002 16 17 18 19 20 16 C 0.000000 17 C 2.304924 0.000000 18 O 2.281464 1.453766 0.000000 19 H 2.261379 3.242359 2.061050 0.000000 20 H 1.071673 3.241982 3.309123 2.877605 0.000000 21 H 3.016569 1.098187 2.079058 3.804640 3.803792 22 O 1.412619 1.453700 2.329769 3.309649 2.061029 23 H 3.009914 1.097394 2.083401 3.960492 3.960595 21 22 23 21 H 0.000000 22 O 2.079045 0.000000 23 H 1.861204 2.083292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022689 0.719907 -0.698626 2 6 0 2.025707 -0.710709 -0.703022 3 6 0 1.138909 -1.364064 0.110371 4 6 0 0.697273 -0.774971 1.424180 5 6 0 0.694575 0.765255 1.429016 6 6 0 1.132153 1.364220 0.118163 7 1 0 2.591053 1.248296 -1.457500 8 1 0 2.596201 -1.231905 -1.465324 9 1 0 0.968250 -2.436860 0.014979 10 1 0 -0.302793 -1.166842 1.699567 11 1 0 -0.306332 1.151855 1.708613 12 1 0 0.957686 2.437092 0.030054 13 1 0 1.388551 1.134807 2.213703 14 1 0 1.391158 -1.147026 2.207773 15 6 0 -0.644365 -0.686038 -1.004464 16 6 0 -0.645013 0.691707 -0.999994 17 6 0 -2.382487 -0.002612 0.346030 18 8 0 -1.699950 -1.165325 -0.197734 19 1 0 -0.308765 -1.433947 -1.694522 20 1 0 -0.312884 1.443647 -1.687570 21 1 0 -3.415024 -0.002490 -0.027977 22 8 0 -1.702081 1.164433 -0.190903 23 1 0 -2.267505 -0.005651 1.437380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001785 1.0900263 1.0132390 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0418254189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000122 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.838342960100E-02 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9998 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 0.000011494 -0.000051809 -0.000017787 2 6 0.000032532 0.000065700 0.000009573 3 6 -0.001267940 0.006178131 0.019164175 4 6 0.000031545 -0.000012937 -0.000046441 5 6 0.000041188 0.000019366 -0.000047519 6 6 -0.001227418 -0.006167197 0.019347504 7 1 -0.000003558 0.000011993 0.000001240 8 1 0.000000402 -0.000011341 -0.000003942 9 1 0.000009715 0.000009718 -0.000001302 10 1 -0.000016452 0.000006754 0.000011996 11 1 -0.000020327 -0.000012396 0.000016923 12 1 0.000011815 -0.000014191 -0.000002224 13 1 -0.000001102 -0.000001242 0.000009441 14 1 -0.000002622 0.000000082 0.000003542 15 6 0.001261940 -0.006225484 -0.019175525 16 6 0.001220851 0.006200433 -0.019352092 17 6 0.000001317 -0.000008991 0.000044478 18 8 -0.000014251 -0.000039955 0.000028786 19 1 -0.000006960 -0.000003283 0.000000234 20 1 -0.000004488 0.000002187 0.000004882 21 1 -0.000009105 -0.000000425 0.000001615 22 8 -0.000009311 0.000045504 0.000024186 23 1 -0.000039265 0.000009383 -0.000021743 ------------------------------------------------------------------- Cartesian Forces: Max 0.019352092 RMS 0.004880346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018170728 RMS 0.002071427 Search for a local minimum. Step number 21 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 13 14 15 16 17 18 19 20 21 DE= -3.79D-07 DEPred=-2.44D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.97D-03 DXMaxT set to 2.13D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00146 0.00443 0.01321 0.01415 0.01471 Eigenvalues --- 0.01939 0.02079 0.02153 0.02263 0.02398 Eigenvalues --- 0.02633 0.02767 0.03191 0.03338 0.03590 Eigenvalues --- 0.03806 0.04428 0.04571 0.04977 0.05339 Eigenvalues --- 0.05818 0.06269 0.06383 0.06843 0.08630 Eigenvalues --- 0.09034 0.09746 0.11928 0.13878 0.14015 Eigenvalues --- 0.14869 0.14899 0.15667 0.15847 0.16198 Eigenvalues --- 0.16925 0.20209 0.21167 0.22224 0.23938 Eigenvalues --- 0.25125 0.28606 0.29388 0.29998 0.31308 Eigenvalues --- 0.32518 0.32544 0.33846 0.34922 0.34987 Eigenvalues --- 0.35077 0.35274 0.36829 0.37334 0.37475 Eigenvalues --- 0.38754 0.40999 0.43987 0.52054 0.52779 Eigenvalues --- 0.589291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.32365773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32416 -0.25236 -0.11688 0.04208 0.00301 Iteration 1 RMS(Cart)= 0.00020671 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70349 0.00015 0.00000 0.00007 0.00007 2.70356 R2 2.58785 0.00004 -0.00002 0.00000 -0.00002 2.58783 R3 2.05114 0.00000 0.00000 0.00000 0.00000 2.05113 R4 2.58754 0.00002 -0.00001 -0.00006 -0.00006 2.58748 R5 2.05121 -0.00001 0.00001 -0.00002 -0.00001 2.05120 R6 2.84601 -0.00021 0.00003 0.00001 0.00003 2.84604 R7 2.06068 0.00001 0.00001 0.00001 0.00002 2.06071 R8 4.17567 0.01806 0.00000 0.00000 0.00000 4.17567 R9 2.91062 0.00040 -0.00002 0.00000 -0.00002 2.91061 R10 2.09541 0.00120 0.00000 -0.00007 -0.00007 2.09534 R11 2.09914 0.00000 0.00002 0.00000 0.00003 2.09917 R12 2.84626 -0.00022 0.00003 0.00006 0.00008 2.84634 R13 2.09534 0.00121 -0.00001 -0.00007 -0.00008 2.09526 R14 2.09913 0.00001 0.00002 0.00002 0.00004 2.09917 R15 2.06080 0.00001 0.00001 0.00003 0.00003 2.06084 R16 4.16635 0.01817 0.00000 0.00000 0.00000 4.16635 R17 4.45262 0.00247 -0.00087 -0.00038 -0.00125 4.45137 R18 4.34111 -0.00002 -0.00124 -0.00027 -0.00152 4.33959 R19 4.45448 0.00250 -0.00084 -0.00038 -0.00122 4.45326 R20 4.33386 0.00000 -0.00115 -0.00016 -0.00131 4.33255 R21 2.60357 -0.00042 0.00003 -0.00006 -0.00003 2.60355 R22 2.66899 -0.00062 -0.00013 -0.00002 -0.00015 2.66884 R23 2.02490 0.00000 0.00002 -0.00001 0.00001 2.02491 R24 2.02517 0.00000 0.00002 -0.00001 0.00001 2.02518 R25 2.66946 -0.00062 -0.00013 -0.00001 -0.00014 2.66933 R26 2.74722 -0.00055 0.00005 -0.00005 -0.00001 2.74722 R27 2.07527 0.00000 -0.00006 0.00001 -0.00004 2.07523 R28 2.74709 -0.00057 0.00006 -0.00007 -0.00002 2.74708 R29 2.07377 -0.00153 0.00001 -0.00014 -0.00012 2.07365 A1 2.06428 0.00006 -0.00002 0.00002 0.00000 2.06428 A2 2.07551 -0.00004 0.00004 -0.00008 -0.00004 2.07547 A3 2.12761 -0.00002 -0.00003 0.00009 0.00006 2.12767 A4 2.06458 0.00007 -0.00001 -0.00001 -0.00001 2.06457 A5 2.07536 -0.00004 0.00004 -0.00008 -0.00004 2.07532 A6 2.12758 -0.00003 -0.00004 0.00005 0.00002 2.12760 A7 2.11939 -0.00010 0.00002 0.00002 0.00004 2.11943 A8 2.11626 0.00005 0.00002 0.00002 0.00004 2.11631 A9 1.99900 0.00005 -0.00003 -0.00005 -0.00008 1.99892 A10 1.97621 0.00004 -0.00001 0.00001 0.00000 1.97621 A11 1.92079 0.00144 -0.00007 0.00002 -0.00005 1.92074 A12 1.87674 -0.00088 -0.00006 -0.00003 -0.00008 1.87665 A13 1.92948 -0.00078 0.00018 0.00002 0.00020 1.92969 A14 1.91114 0.00046 -0.00012 0.00002 -0.00010 1.91105 A15 1.84400 -0.00031 0.00008 -0.00006 0.00002 1.84402 A16 1.97624 0.00005 -0.00001 0.00000 0.00000 1.97624 A17 1.92947 -0.00079 0.00016 0.00001 0.00017 1.92964 A18 1.91114 0.00046 -0.00012 0.00003 -0.00009 1.91104 A19 1.92097 0.00144 -0.00008 0.00001 -0.00007 1.92089 A20 1.87653 -0.00089 -0.00006 -0.00001 -0.00006 1.87647 A21 1.84401 -0.00030 0.00011 -0.00005 0.00007 1.84408 A22 2.11872 -0.00011 0.00001 0.00004 0.00005 2.11877 A23 2.11616 0.00006 0.00003 0.00005 0.00008 2.11624 A24 1.99882 0.00005 -0.00005 -0.00003 -0.00008 1.99874 A25 1.91196 0.00211 -0.00001 -0.00001 -0.00003 1.91193 A26 2.17047 0.00141 -0.00027 -0.00002 -0.00030 2.17017 A27 0.92809 -0.00068 0.00021 0.00003 0.00024 0.92833 A28 1.91045 0.00211 0.00003 -0.00002 0.00001 1.91046 A29 2.17260 0.00142 -0.00028 -0.00006 -0.00034 2.17227 A30 0.92860 -0.00069 0.00022 0.00002 0.00024 0.92883 A31 1.91468 0.00006 0.00001 0.00001 0.00002 1.91470 A32 2.34650 0.00016 -0.00008 -0.00004 -0.00013 2.34637 A33 1.94449 -0.00008 0.00012 0.00005 0.00017 1.94466 A34 2.34538 0.00016 -0.00007 -0.00003 -0.00009 2.34529 A35 1.91437 0.00007 -0.00001 0.00001 0.00001 1.91438 A36 1.94398 -0.00009 0.00012 0.00004 0.00015 1.94414 A37 1.89034 0.00002 -0.00008 0.00003 -0.00005 1.89029 A38 1.85895 0.00025 -0.00008 0.00006 -0.00002 1.85893 A39 1.89713 0.00008 -0.00012 -0.00003 -0.00014 1.89699 A40 1.89040 0.00002 -0.00010 0.00002 -0.00008 1.89032 A41 2.02329 -0.00040 0.00041 -0.00008 0.00033 2.02362 A42 1.89706 0.00008 -0.00006 0.00001 -0.00006 1.89700 A43 1.58778 0.00129 0.00027 0.00014 0.00041 1.58819 A44 1.54852 -0.00043 -0.00006 -0.00001 -0.00006 1.54845 A45 1.86830 -0.00018 0.00004 -0.00004 0.00000 1.86829 A46 1.58748 0.00130 0.00022 0.00015 0.00037 1.58784 A47 1.54601 -0.00042 -0.00007 0.00002 -0.00004 1.54597 A48 1.86831 -0.00019 0.00004 -0.00004 0.00000 1.86830 A49 1.05900 -0.00049 0.00050 0.00006 0.00056 1.05955 A50 1.77676 0.00100 0.00017 -0.00002 0.00015 1.77691 A51 1.77810 0.00100 0.00013 -0.00004 0.00008 1.77818 D1 -0.00092 0.00000 -0.00004 0.00026 0.00022 -0.00070 D2 2.95513 0.00002 -0.00004 0.00008 0.00004 2.95517 D3 -2.95625 -0.00002 0.00004 0.00003 0.00007 -2.95618 D4 -0.00020 0.00000 0.00004 -0.00014 -0.00011 -0.00031 D5 0.54937 -0.00004 0.00005 -0.00029 -0.00024 0.54914 D6 -2.94323 -0.00002 0.00001 -0.00010 -0.00009 -2.94332 D7 -2.78435 -0.00002 -0.00002 -0.00007 -0.00009 -2.78444 D8 0.00624 0.00000 -0.00006 0.00011 0.00005 0.00629 D9 -0.54723 0.00003 0.00001 -0.00010 -0.00009 -0.54732 D10 2.94205 0.00003 -0.00002 -0.00007 -0.00009 2.94196 D11 2.78575 0.00001 0.00000 0.00010 0.00010 2.78585 D12 -0.00815 0.00001 -0.00002 0.00012 0.00010 -0.00806 D13 0.52159 -0.00004 0.00001 -0.00004 -0.00003 0.52156 D14 2.69080 0.00008 0.00018 0.00002 0.00020 2.69099 D15 -1.59198 -0.00004 0.00020 -0.00006 0.00015 -1.59183 D16 -2.94594 -0.00003 0.00004 -0.00005 -0.00001 -2.94595 D17 -0.77673 0.00008 0.00021 0.00001 0.00022 -0.77651 D18 1.22368 -0.00003 0.00024 -0.00007 0.00017 1.22385 D19 0.00153 -0.00001 0.00001 0.00002 0.00003 0.00156 D20 2.16624 0.00132 0.00001 0.00005 0.00006 2.16630 D21 -2.09226 0.00077 0.00017 0.00001 0.00018 -2.09208 D22 -2.16294 -0.00133 -0.00003 -0.00003 -0.00006 -2.16300 D23 0.00177 -0.00001 -0.00002 -0.00001 -0.00003 0.00174 D24 2.02645 -0.00056 0.00014 -0.00005 0.00009 2.02654 D25 2.09557 -0.00077 -0.00016 0.00001 -0.00014 2.09543 D26 -2.02290 0.00055 -0.00015 0.00004 -0.00011 -2.02302 D27 0.00178 0.00000 0.00001 0.00000 0.00001 0.00178 D28 -0.75772 -0.00093 -0.00021 -0.00003 -0.00024 -0.75795 D29 -1.77260 -0.00133 -0.00046 -0.00005 -0.00051 -1.77311 D30 1.43826 -0.00040 -0.00015 0.00002 -0.00013 1.43813 D31 0.42338 -0.00080 -0.00040 0.00000 -0.00040 0.42297 D32 -2.77884 -0.00044 -0.00016 0.00003 -0.00013 -2.77897 D33 2.48946 -0.00084 -0.00040 0.00000 -0.00040 2.48906 D34 -0.52447 0.00005 -0.00004 0.00014 0.00010 -0.52436 D35 2.94615 0.00003 -0.00001 -0.00005 -0.00006 2.94608 D36 -2.69382 -0.00005 -0.00018 0.00012 -0.00006 -2.69387 D37 0.77680 -0.00007 -0.00015 -0.00007 -0.00022 0.77657 D38 1.58897 0.00005 -0.00024 0.00017 -0.00006 1.58891 D39 -1.22360 0.00003 -0.00021 -0.00002 -0.00023 -1.22383 D40 -1.44233 0.00041 0.00017 0.00002 0.00019 -1.44214 D41 -0.42774 0.00081 0.00045 0.00004 0.00049 -0.42724 D42 0.75380 0.00096 0.00021 0.00004 0.00025 0.75405 D43 1.76839 0.00135 0.00050 0.00006 0.00055 1.76895 D44 2.77478 0.00045 0.00017 0.00002 0.00018 2.77496 D45 -2.49381 0.00084 0.00045 0.00003 0.00048 -2.49333 D46 0.03840 -0.00068 0.00019 0.00000 0.00019 0.03859 D47 -1.82962 -0.00047 0.00016 0.00004 0.00021 -1.82942 D48 2.11250 -0.00031 -0.00014 -0.00002 -0.00016 2.11234 D49 0.24448 -0.00010 -0.00017 0.00002 -0.00015 0.24433 D50 -0.46335 0.00081 0.00042 0.00001 0.00043 -0.46292 D51 1.23157 0.00136 0.00055 -0.00002 0.00053 1.23210 D52 -2.02857 -0.00067 0.00009 -0.00001 0.00008 -2.02849 D53 -0.33365 -0.00012 0.00022 -0.00004 0.00018 -0.33348 D54 -0.03538 0.00070 -0.00023 0.00000 -0.00023 -0.03561 D55 1.83263 0.00048 -0.00019 -0.00004 -0.00024 1.83239 D56 -2.11314 0.00031 0.00015 0.00006 0.00020 -2.11293 D57 -0.24513 0.00010 0.00018 0.00001 0.00019 -0.24493 D58 0.46546 -0.00081 -0.00044 -0.00002 -0.00047 0.46499 D59 -1.22720 -0.00135 -0.00064 -0.00003 -0.00067 -1.22787 D60 2.02727 0.00066 -0.00003 0.00000 -0.00003 2.02724 D61 0.33461 0.00012 -0.00023 -0.00001 -0.00024 0.33437 D62 -2.67320 -0.00038 -0.00019 -0.00010 -0.00029 -2.67349 D63 -0.00091 0.00001 -0.00003 -0.00001 -0.00004 -0.00095 D64 0.00461 0.00000 -0.00003 -0.00003 -0.00007 0.00454 D65 2.67690 0.00038 0.00013 0.00006 0.00019 2.67709 D66 -1.56292 0.00062 0.00001 0.00008 0.00009 -1.56283 D67 -0.01022 0.00057 0.00004 0.00011 0.00015 -0.01007 D68 1.92883 0.00028 -0.00005 0.00005 0.00000 1.92882 D69 -2.80166 0.00023 -0.00003 0.00009 0.00005 -2.80161 D70 1.56164 -0.00063 0.00000 -0.00002 -0.00002 1.56162 D71 0.01166 -0.00058 0.00001 -0.00009 -0.00009 0.01157 D72 -1.93446 -0.00028 0.00008 0.00003 0.00011 -1.93435 D73 2.79874 -0.00023 0.00008 -0.00004 0.00004 2.79878 D74 -2.65449 0.00049 0.00003 0.00005 0.00007 -2.65441 D75 2.04697 -0.00074 -0.00023 -0.00010 -0.00033 2.04663 D76 1.59868 0.00033 0.00023 -0.00002 0.00021 1.59889 D77 0.01695 -0.00090 -0.00003 -0.00017 -0.00020 0.01675 D78 -0.44249 0.00006 0.00040 -0.00005 0.00036 -0.44213 D79 -2.02422 -0.00117 0.00014 -0.00019 -0.00005 -2.02427 D80 -1.59812 -0.00033 -0.00019 -0.00001 -0.00019 -1.59832 D81 -0.01748 0.00091 0.00002 0.00016 0.00018 -0.01730 D82 2.65509 -0.00049 0.00000 -0.00008 -0.00008 2.65501 D83 -2.04745 0.00074 0.00020 0.00009 0.00029 -2.04716 D84 0.44310 -0.00006 -0.00040 0.00000 -0.00040 0.44270 D85 2.02374 0.00117 -0.00019 0.00016 -0.00003 2.02371 D86 0.46516 0.00032 -0.00037 0.00004 -0.00033 0.46483 D87 1.54969 0.00006 0.00018 0.00009 0.00027 1.54996 D88 2.59841 0.00013 -0.00028 0.00000 -0.00028 2.59813 D89 -2.60024 -0.00013 0.00027 0.00005 0.00032 -2.59992 D90 -1.55150 -0.00006 -0.00018 -0.00002 -0.00020 -1.55169 D91 -0.46696 -0.00031 0.00038 0.00003 0.00040 -0.46656 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-6.319455D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4306 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3694 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0855 -DE/DX = 0.0 ! ! R6 R(3,4) 1.506 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0905 -DE/DX = 0.0 ! ! R8 R(3,15) 2.2097 -DE/DX = 0.0181 ! ! R9 R(4,5) 1.5402 -DE/DX = 0.0004 ! ! R10 R(4,10) 1.1088 -DE/DX = 0.0012 ! ! R11 R(4,14) 1.1108 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5062 -DE/DX = -0.0002 ! ! R13 R(5,11) 1.1088 -DE/DX = 0.0012 ! ! R14 R(5,13) 1.1108 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R16 R(6,16) 2.2047 -DE/DX = 0.0182 ! ! R17 R(10,18) 2.3562 -DE/DX = 0.0025 ! ! R18 R(10,23) 2.2972 -DE/DX = 0.0 ! ! R19 R(11,22) 2.3572 -DE/DX = 0.0025 ! ! R20 R(11,23) 2.2934 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3778 -DE/DX = -0.0004 ! ! R22 R(15,18) 1.4124 -DE/DX = -0.0006 ! ! R23 R(15,19) 1.0715 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0717 -DE/DX = 0.0 ! ! R25 R(16,22) 1.4126 -DE/DX = -0.0006 ! ! R26 R(17,18) 1.4538 -DE/DX = -0.0006 ! ! R27 R(17,21) 1.0982 -DE/DX = 0.0 ! ! R28 R(17,22) 1.4537 -DE/DX = -0.0006 ! ! R29 R(17,23) 1.0974 -DE/DX = -0.0015 ! ! A1 A(2,1,6) 118.2746 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 118.9177 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.9032 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2918 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 118.9094 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.9014 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4321 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 121.2529 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 114.5341 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.2287 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.0534 -DE/DX = 0.0014 ! ! A12 A(3,4,14) 107.529 -DE/DX = -0.0009 ! ! A13 A(5,4,10) 110.5512 -DE/DX = -0.0008 ! ! A14 A(5,4,14) 109.5004 -DE/DX = 0.0005 ! ! A15 A(10,4,14) 105.6534 -DE/DX = -0.0003 ! ! A16 A(4,5,6) 113.2303 -DE/DX = 0.0001 ! ! A17 A(4,5,11) 110.5506 -DE/DX = -0.0008 ! ! A18 A(4,5,13) 109.5001 -DE/DX = 0.0005 ! ! A19 A(6,5,11) 110.0633 -DE/DX = 0.0014 ! ! A20 A(6,5,13) 107.5175 -DE/DX = -0.0009 ! ! A21 A(11,5,13) 105.654 -DE/DX = -0.0003 ! ! A22 A(1,6,5) 121.3939 -DE/DX = -0.0001 ! ! A23 A(1,6,12) 121.2469 -DE/DX = 0.0001 ! ! A24 A(5,6,12) 114.5238 -DE/DX = 0.0 ! ! A25 A(4,10,18) 109.5472 -DE/DX = 0.0021 ! ! A26 A(4,10,23) 124.3588 -DE/DX = 0.0014 ! ! A27 A(18,10,23) 53.1755 -DE/DX = -0.0007 ! ! A28 A(5,11,22) 109.4608 -DE/DX = 0.0021 ! ! A29 A(5,11,23) 124.481 -DE/DX = 0.0014 ! ! A30 A(22,11,23) 53.2046 -DE/DX = -0.0007 ! ! A31 A(16,15,18) 109.7029 -DE/DX = 0.0001 ! ! A32 A(16,15,19) 134.4443 -DE/DX = 0.0002 ! ! A33 A(18,15,19) 111.4113 -DE/DX = -0.0001 ! ! A34 A(15,16,20) 134.3804 -DE/DX = 0.0002 ! ! A35 A(15,16,22) 109.6853 -DE/DX = 0.0001 ! ! A36 A(20,16,22) 111.3821 -DE/DX = -0.0001 ! ! A37 A(18,17,21) 108.3085 -DE/DX = 0.0 ! ! A38 A(18,17,22) 106.5099 -DE/DX = 0.0002 ! ! A39 A(18,17,23) 108.6975 -DE/DX = 0.0001 ! ! A40 A(21,17,22) 108.312 -DE/DX = 0.0 ! ! A41 A(21,17,23) 115.9257 -DE/DX = -0.0004 ! ! A42 A(22,17,23) 108.6934 -DE/DX = 0.0001 ! ! A43 A(10,18,15) 90.9731 -DE/DX = 0.0013 ! ! A44 A(10,18,17) 88.7235 -DE/DX = -0.0004 ! ! A45 A(15,18,17) 107.0455 -DE/DX = -0.0002 ! ! A46 A(11,22,16) 90.9556 -DE/DX = 0.0013 ! ! A47 A(11,22,17) 88.58 -DE/DX = -0.0004 ! ! A48 A(16,22,17) 107.046 -DE/DX = -0.0002 ! ! A49 A(10,23,11) 60.6761 -DE/DX = -0.0005 ! ! A50 A(10,23,17) 101.8011 -DE/DX = 0.001 ! ! A51 A(11,23,17) 101.8774 -DE/DX = 0.001 ! ! D1 D(6,1,2,3) -0.0529 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.3163 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.3805 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0113 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 31.4767 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -168.6346 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -159.5313 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.3574 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -31.3541 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 168.5671 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 159.6117 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.4671 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 29.8848 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 154.1713 -DE/DX = 0.0001 ! ! D15 D(2,3,4,14) -91.2139 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -168.7897 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -44.5032 -DE/DX = 0.0001 ! ! D18 D(9,3,4,14) 70.1115 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0878 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 124.1166 -DE/DX = 0.0013 ! ! D21 D(3,4,5,13) -119.8779 -DE/DX = 0.0008 ! ! D22 D(10,4,5,6) -123.9272 -DE/DX = -0.0013 ! ! D23 D(10,4,5,11) 0.1016 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 116.1071 -DE/DX = -0.0006 ! ! D25 D(14,4,5,6) 120.0675 -DE/DX = -0.0008 ! ! D26 D(14,4,5,11) -115.9038 -DE/DX = 0.0006 ! ! D27 D(14,4,5,13) 0.1017 -DE/DX = 0.0 ! ! D28 D(3,4,10,18) -43.4139 -DE/DX = -0.0009 ! ! D29 D(3,4,10,23) -101.5624 -DE/DX = -0.0013 ! ! D30 D(5,4,10,18) 82.4062 -DE/DX = -0.0004 ! ! D31 D(5,4,10,23) 24.2578 -DE/DX = -0.0008 ! ! D32 D(14,4,10,18) -159.2159 -DE/DX = -0.0004 ! ! D33 D(14,4,10,23) 142.6357 -DE/DX = -0.0008 ! ! D34 D(4,5,6,1) -30.0498 -DE/DX = 0.0 ! ! D35 D(4,5,6,12) 168.8017 -DE/DX = 0.0 ! ! D36 D(11,5,6,1) -154.3443 -DE/DX = -0.0001 ! ! D37 D(11,5,6,12) 44.5072 -DE/DX = -0.0001 ! ! D38 D(13,5,6,1) 91.0415 -DE/DX = 0.0 ! ! D39 D(13,5,6,12) -70.107 -DE/DX = 0.0 ! ! D40 D(4,5,11,22) -82.6393 -DE/DX = 0.0004 ! ! D41 D(4,5,11,23) -24.5074 -DE/DX = 0.0008 ! ! D42 D(6,5,11,22) 43.1896 -DE/DX = 0.001 ! ! D43 D(6,5,11,23) 101.3215 -DE/DX = 0.0013 ! ! D44 D(13,5,11,22) 158.9831 -DE/DX = 0.0005 ! ! D45 D(13,5,11,23) -142.885 -DE/DX = 0.0008 ! ! D46 D(4,10,18,15) 2.2001 -DE/DX = -0.0007 ! ! D47 D(4,10,18,17) -104.8297 -DE/DX = -0.0005 ! ! D48 D(23,10,18,15) 121.0373 -DE/DX = -0.0003 ! ! D49 D(23,10,18,17) 14.0075 -DE/DX = -0.0001 ! ! D50 D(4,10,23,11) -26.5478 -DE/DX = 0.0008 ! ! D51 D(4,10,23,17) 70.5638 -DE/DX = 0.0014 ! ! D52 D(18,10,23,11) -116.2285 -DE/DX = -0.0007 ! ! D53 D(18,10,23,17) -19.1169 -DE/DX = -0.0001 ! ! D54 D(5,11,22,16) -2.0272 -DE/DX = 0.0007 ! ! D55 D(5,11,22,17) 105.0019 -DE/DX = 0.0005 ! ! D56 D(23,11,22,16) -121.0738 -DE/DX = 0.0003 ! ! D57 D(23,11,22,17) -14.0447 -DE/DX = 0.0001 ! ! D58 D(5,11,23,10) 26.6689 -DE/DX = -0.0008 ! ! D59 D(5,11,23,17) -70.3134 -DE/DX = -0.0013 ! ! D60 D(22,11,23,10) 116.1542 -DE/DX = 0.0007 ! ! D61 D(22,11,23,17) 19.172 -DE/DX = 0.0001 ! ! D62 D(18,15,16,20) -153.1632 -DE/DX = -0.0004 ! ! D63 D(18,15,16,22) -0.0519 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) 0.264 -DE/DX = 0.0 ! ! D65 D(19,15,16,22) 153.3752 -DE/DX = 0.0004 ! ! D66 D(16,15,18,10) -89.5487 -DE/DX = 0.0006 ! ! D67 D(16,15,18,17) -0.5856 -DE/DX = 0.0006 ! ! D68 D(19,15,18,10) 110.5136 -DE/DX = 0.0003 ! ! D69 D(19,15,18,17) -160.5233 -DE/DX = 0.0002 ! ! D70 D(15,16,22,11) 89.4755 -DE/DX = -0.0006 ! ! D71 D(15,16,22,17) 0.6678 -DE/DX = -0.0006 ! ! D72 D(20,16,22,11) -110.8363 -DE/DX = -0.0003 ! ! D73 D(20,16,22,17) 160.356 -DE/DX = -0.0002 ! ! D74 D(21,17,18,10) -152.0909 -DE/DX = 0.0005 ! ! D75 D(21,17,18,15) 117.2825 -DE/DX = -0.0007 ! ! D76 D(22,17,18,10) 91.5978 -DE/DX = 0.0003 ! ! D77 D(22,17,18,15) 0.9712 -DE/DX = -0.0009 ! ! D78 D(23,17,18,10) -25.3529 -DE/DX = 0.0001 ! ! D79 D(23,17,18,15) -115.9795 -DE/DX = -0.0012 ! ! D80 D(18,17,22,11) -91.5658 -DE/DX = -0.0003 ! ! D81 D(18,17,22,16) -1.0014 -DE/DX = 0.0009 ! ! D82 D(21,17,22,11) 152.1252 -DE/DX = -0.0005 ! ! D83 D(21,17,22,16) -117.3104 -DE/DX = 0.0007 ! ! D84 D(23,17,22,11) 25.3876 -DE/DX = -0.0001 ! ! D85 D(23,17,22,16) 115.952 -DE/DX = 0.0012 ! ! D86 D(18,17,23,10) 26.6516 -DE/DX = 0.0003 ! ! D87 D(18,17,23,11) 88.7908 -DE/DX = 0.0001 ! ! D88 D(21,17,23,10) 148.878 -DE/DX = 0.0001 ! ! D89 D(21,17,23,11) -148.9828 -DE/DX = -0.0001 ! ! D90 D(22,17,23,10) -88.8942 -DE/DX = -0.0001 ! ! D91 D(22,17,23,11) -26.7549 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.133395 -0.804913 0.223918 2 6 0 -3.136859 0.625708 0.222394 3 6 0 -1.958086 1.277282 -0.024257 4 6 0 -0.634047 0.686864 0.383776 5 6 0 -0.630554 -0.853367 0.385925 6 6 0 -1.951377 -1.451012 -0.022510 7 1 0 -4.082009 -1.332046 0.243567 8 1 0 -4.088130 1.148164 0.240740 9 1 0 -1.934649 2.349857 -0.219579 10 1 0 0.173403 1.077038 -0.268391 11 1 0 0.179790 -1.241665 -0.263703 12 1 0 -1.922602 -2.524113 -0.214560 13 1 0 -0.398333 -1.222215 1.407654 14 1 0 -0.401693 1.059622 1.404062 15 6 0 -1.824592 0.597012 -2.122364 16 6 0 -1.822381 -0.780734 -2.118925 17 6 0 0.285228 -0.089783 -2.746019 18 8 0 -0.553024 1.074257 -2.509841 19 1 0 -2.579892 1.345778 -2.252922 20 1 0 -2.575597 -1.531821 -2.249375 21 1 0 0.583579 -0.091338 -3.802901 22 8 0 -0.549271 -1.255504 -2.505290 23 1 0 1.104713 -0.087094 -2.016149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430625 0.000000 3 C 2.403846 1.369267 0.000000 4 C 2.915080 2.508755 1.506043 0.000000 5 C 2.508546 2.914784 2.543669 1.540236 0.000000 6 C 1.369430 2.403770 2.728303 2.543804 1.506177 7 H 1.085414 2.174064 3.375110 3.998011 3.487397 8 H 2.174008 1.085456 2.150345 3.487685 3.997754 9 H 3.403858 2.147869 1.090466 2.195712 3.511116 10 H 3.836538 3.376745 2.154750 1.108843 2.191105 11 H 3.377236 3.837125 3.312544 2.191069 1.108806 12 H 2.148006 3.403927 3.806321 3.511232 2.195760 13 H 3.009308 3.509869 3.275772 2.179098 1.110813 14 H 3.511613 3.010939 2.123636 1.110819 2.179107 15 C 3.030412 2.687147 2.209670 2.776006 3.133822 16 C 2.684819 3.031123 2.939640 3.135203 2.774887 17 C 4.584639 4.586293 3.782765 3.353187 3.351237 18 O 4.202741 3.787151 2.862437 2.920558 3.479541 19 H 3.326646 2.637404 2.314796 3.342553 3.949641 20 H 2.637558 3.328601 3.636418 3.952931 3.344891 21 H 5.526333 5.528003 4.755138 4.429049 4.427310 22 O 3.785406 4.204144 3.815139 3.482338 2.920179 23 H 4.847136 4.848721 3.899987 3.062995 3.060766 6 7 8 9 10 6 C 0.000000 7 H 2.150475 0.000000 8 H 3.375016 2.480219 0.000000 9 H 3.806011 4.287431 2.508673 0.000000 10 H 3.311523 4.916738 4.292428 2.462993 0.000000 11 H 2.154964 4.292834 4.917407 4.167953 2.318717 12 H 1.090530 2.508773 4.287473 4.873987 4.167064 13 H 2.123596 3.864793 4.538170 4.215193 2.902167 14 H 3.277180 4.539994 3.866649 2.578928 1.768654 15 C 2.935961 3.796686 3.318378 2.589434 2.767604 16 C 2.204738 3.315303 3.797668 3.663430 3.295292 17 C 3.777942 5.436322 5.438704 4.154828 2.740916 18 O 3.810406 5.081859 4.479747 2.963333 2.356227 19 H 3.632053 3.957215 2.920990 2.357752 3.404588 20 H 2.314111 2.919580 3.958629 4.426998 4.276383 21 H 4.750376 6.299284 6.301767 5.014090 3.745145 22 O 2.858027 4.476864 5.083485 4.488025 3.311605 23 H 3.895453 5.792953 5.795259 4.290002 2.297216 11 12 13 14 15 11 H 0.000000 12 H 2.463156 0.000000 13 H 1.768626 2.578742 0.000000 14 H 2.900946 4.216190 2.281842 0.000000 15 C 3.294375 3.659336 4.219577 3.830709 0.000000 16 C 2.768212 2.583799 3.828783 4.220984 1.377752 17 C 2.738584 4.148344 4.359203 4.360753 2.304772 18 O 3.308422 4.482446 4.543620 3.916855 1.412370 19 H 4.274073 4.423008 4.975299 4.266142 1.071529 20 H 3.408701 2.356165 4.267340 4.978859 2.260989 21 H 3.743291 5.007547 5.421523 5.422908 3.016176 22 O 2.357209 2.956831 3.915995 4.545835 2.281423 23 H 2.293379 4.283622 3.907694 3.909227 3.010002 16 17 18 19 20 16 C 0.000000 17 C 2.304924 0.000000 18 O 2.281464 1.453766 0.000000 19 H 2.261379 3.242359 2.061050 0.000000 20 H 1.071673 3.241982 3.309123 2.877605 0.000000 21 H 3.016569 1.098187 2.079058 3.804640 3.803792 22 O 1.412619 1.453700 2.329769 3.309649 2.061029 23 H 3.009914 1.097394 2.083401 3.960492 3.960595 21 22 23 21 H 0.000000 22 O 2.079045 0.000000 23 H 1.861204 2.083292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022689 0.719907 -0.698626 2 6 0 2.025707 -0.710709 -0.703022 3 6 0 1.138909 -1.364064 0.110371 4 6 0 0.697273 -0.774971 1.424180 5 6 0 0.694575 0.765255 1.429016 6 6 0 1.132153 1.364220 0.118163 7 1 0 2.591053 1.248296 -1.457500 8 1 0 2.596201 -1.231905 -1.465324 9 1 0 0.968250 -2.436860 0.014979 10 1 0 -0.302793 -1.166842 1.699567 11 1 0 -0.306332 1.151855 1.708613 12 1 0 0.957686 2.437092 0.030054 13 1 0 1.388551 1.134807 2.213703 14 1 0 1.391158 -1.147026 2.207773 15 6 0 -0.644365 -0.686038 -1.004464 16 6 0 -0.645013 0.691707 -0.999994 17 6 0 -2.382487 -0.002612 0.346030 18 8 0 -1.699950 -1.165325 -0.197734 19 1 0 -0.308765 -1.433947 -1.694522 20 1 0 -0.312884 1.443647 -1.687570 21 1 0 -3.415024 -0.002490 -0.027977 22 8 0 -1.702081 1.164433 -0.190903 23 1 0 -2.267505 -0.005651 1.437380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001785 1.0900263 1.0132390 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17275 -1.08432 -1.06304 -0.97346 -0.94861 Alpha occ. eigenvalues -- -0.94737 -0.87445 -0.80677 -0.78787 -0.76298 Alpha occ. eigenvalues -- -0.65842 -0.64653 -0.62588 -0.59763 -0.57441 Alpha occ. eigenvalues -- -0.57103 -0.55782 -0.52699 -0.50708 -0.50206 Alpha occ. eigenvalues -- -0.48964 -0.48863 -0.47550 -0.46282 -0.43247 Alpha occ. eigenvalues -- -0.42562 -0.42228 -0.39458 -0.31155 -0.30405 Alpha virt. eigenvalues -- 0.01598 0.01812 0.05800 0.07781 0.08425 Alpha virt. eigenvalues -- 0.10737 0.15034 0.15314 0.15864 0.16941 Alpha virt. eigenvalues -- 0.17705 0.17744 0.18329 0.18439 0.19867 Alpha virt. eigenvalues -- 0.20456 0.20849 0.20869 0.21635 0.21740 Alpha virt. eigenvalues -- 0.22330 0.23064 0.23395 0.23765 0.23981 Alpha virt. eigenvalues -- 0.24105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204198 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203337 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.086872 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257262 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257391 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.085960 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858162 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869362 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856314 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856382 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869362 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861675 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861694 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.000246 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.000038 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.792924 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.421118 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.815152 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.815253 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872182 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421472 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875427 Mulliken charges: 1 1 C -0.204198 2 C -0.203337 3 C -0.086872 4 C -0.257262 5 C -0.257391 6 C -0.085960 7 H 0.141838 8 H 0.141782 9 H 0.130638 10 H 0.143686 11 H 0.143618 12 H 0.130638 13 H 0.138325 14 H 0.138306 15 C -0.000246 16 C -0.000038 17 C 0.207076 18 O -0.421118 19 H 0.184848 20 H 0.184747 21 H 0.127818 22 O -0.421472 23 H 0.124573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062360 2 C -0.061555 3 C 0.043766 4 C 0.024731 5 C 0.024552 6 C 0.044678 15 C 0.184603 16 C 0.184709 17 C 0.459466 18 O -0.421118 22 O -0.421472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1937 Y= -0.0024 Z= 0.2650 Tot= 0.3283 N-N= 3.830418254189D+02 E-N=-6.897536079529D+02 KE=-3.755352376871D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C9H12O2|GCF14|02-Mar-2017 |0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-3.1333948369,-0.8049126729,0.22391787 18|C,-3.1368588625,0.62570765,0.2223939359|C,-1.9580860852,1.277282320 4,-0.0242570157|C,-0.6340466692,0.6868638168,0.3837760673|C,-0.6305543 809,-0.8533665973,0.3859248647|C,-1.9513765997,-1.4510120412,-0.022509 7441|H,-4.082008694,-1.3320455964,0.2435674145|H,-4.0881301299,1.14816 39018,0.24073962|H,-1.9346490877,2.3498569292,-0.2195790974|H,0.173403 1929,1.0770384207,-0.2683907328|H,0.1797900366,-1.2416653817,-0.263702 6723|H,-1.9226019603,-2.5241125267,-0.2145602751|H,-0.3983330226,-1.22 22145285,1.4076536419|H,-0.4016931853,1.0596223966,1.4040615361|C,-1.8 245924063,0.5970118565,-2.1223641265|C,-1.8223810325,-0.7807344774,-2. 1189251748|C,0.2852276608,-0.0897833094,-2.7460192048|O,-0.5530237917, 1.0742574671,-2.5098412017|H,-2.5798920866,1.3457782689,-2.2529219044| H,-2.5755973381,-1.531821315,-2.2493749741|H,0.5835793054,-0.091337678 7,-3.8029010749|O,-0.5492713379,-1.2555036255,-2.5052896584|H,1.104712 9615,-0.0870937872,-2.0161492953||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0083834|RMSD=9.160e-009|RMSF=4.880e-003|Dipole=0.1291531,0.000771 5,-0.0011025|PG=C01 [X(C9H12O2)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 16:08:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1333948369,-0.8049126729,0.2239178718 C,0,-3.1368588625,0.62570765,0.2223939359 C,0,-1.9580860852,1.2772823204,-0.0242570157 C,0,-0.6340466692,0.6868638168,0.3837760673 C,0,-0.6305543809,-0.8533665973,0.3859248647 C,0,-1.9513765997,-1.4510120412,-0.0225097441 H,0,-4.082008694,-1.3320455964,0.2435674145 H,0,-4.0881301299,1.1481639018,0.24073962 H,0,-1.9346490877,2.3498569292,-0.2195790974 H,0,0.1734031929,1.0770384207,-0.2683907328 H,0,0.1797900366,-1.2416653817,-0.2637026723 H,0,-1.9226019603,-2.5241125267,-0.2145602751 H,0,-0.3983330226,-1.2222145285,1.4076536419 H,0,-0.4016931853,1.0596223966,1.4040615361 C,0,-1.8245924063,0.5970118565,-2.1223641265 C,0,-1.8223810325,-0.7807344774,-2.1189251748 C,0,0.2852276608,-0.0897833094,-2.7460192048 O,0,-0.5530237917,1.0742574671,-2.5098412017 H,0,-2.5798920866,1.3457782689,-2.2529219044 H,0,-2.5755973381,-1.531821315,-2.2493749741 H,0,0.5835793054,-0.0913376787,-3.8029010749 O,0,-0.5492713379,-1.2555036255,-2.5052896584 H,0,1.1047129615,-0.0870937872,-2.0161492953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4306 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3694 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3693 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.506 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.2097 frozen, calculate D2E/DX2 analyt! ! R9 R(4,5) 1.5402 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1088 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1108 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5062 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1088 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1108 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.2047 frozen, calculate D2E/DX2 analyt! ! R17 R(10,18) 2.3562 calculate D2E/DX2 analytically ! ! R18 R(10,23) 2.2972 calculate D2E/DX2 analytically ! ! R19 R(11,22) 2.3572 calculate D2E/DX2 analytically ! ! R20 R(11,23) 2.2934 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3778 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.0715 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0717 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4126 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.4538 calculate D2E/DX2 analytically ! ! R27 R(17,21) 1.0982 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4537 calculate D2E/DX2 analytically ! ! R29 R(17,23) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2746 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9177 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.9032 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2918 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9094 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.9014 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4321 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.2529 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 114.5341 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.2287 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.0534 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.529 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 110.5512 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5004 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.6534 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.2303 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 110.5506 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5001 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.0633 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.5175 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.654 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.3939 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 121.2469 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 114.5238 calculate D2E/DX2 analytically ! ! A25 A(4,10,18) 109.5472 calculate D2E/DX2 analytically ! ! A26 A(4,10,23) 124.3588 calculate D2E/DX2 analytically ! ! A27 A(18,10,23) 53.1755 calculate D2E/DX2 analytically ! ! A28 A(5,11,22) 109.4608 calculate D2E/DX2 analytically ! ! A29 A(5,11,23) 124.481 calculate D2E/DX2 analytically ! ! A30 A(22,11,23) 53.2046 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 109.7029 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 134.4443 calculate D2E/DX2 analytically ! ! A33 A(18,15,19) 111.4113 calculate D2E/DX2 analytically ! ! A34 A(15,16,20) 134.3804 calculate D2E/DX2 analytically ! ! A35 A(15,16,22) 109.6853 calculate D2E/DX2 analytically ! ! A36 A(20,16,22) 111.3821 calculate D2E/DX2 analytically ! ! A37 A(18,17,21) 108.3085 calculate D2E/DX2 analytically ! ! A38 A(18,17,22) 106.5099 calculate D2E/DX2 analytically ! ! A39 A(18,17,23) 108.6975 calculate D2E/DX2 analytically ! ! A40 A(21,17,22) 108.312 calculate D2E/DX2 analytically ! ! A41 A(21,17,23) 115.9257 calculate D2E/DX2 analytically ! ! A42 A(22,17,23) 108.6934 calculate D2E/DX2 analytically ! ! A43 A(10,18,15) 90.9731 calculate D2E/DX2 analytically ! ! A44 A(10,18,17) 88.7235 calculate D2E/DX2 analytically ! ! A45 A(15,18,17) 107.0455 calculate D2E/DX2 analytically ! ! A46 A(11,22,16) 90.9556 calculate D2E/DX2 analytically ! ! A47 A(11,22,17) 88.58 calculate D2E/DX2 analytically ! ! A48 A(16,22,17) 107.046 calculate D2E/DX2 analytically ! ! A49 A(10,23,11) 60.6761 calculate D2E/DX2 analytically ! ! A50 A(10,23,17) 101.8011 calculate D2E/DX2 analytically ! ! A51 A(11,23,17) 101.8774 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0529 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.3163 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.3805 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0113 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 31.4767 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -168.6346 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -159.5313 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.3574 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -31.3541 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 168.5671 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 159.6117 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.4671 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 29.8848 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 154.1713 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -91.2139 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -168.7897 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -44.5032 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 70.1115 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0878 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 124.1166 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -119.8779 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -123.9272 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.1016 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 116.1071 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 120.0675 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -115.9038 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 0.1017 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,18) -43.4139 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,23) -101.5624 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,18) 82.4062 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,23) 24.2578 calculate D2E/DX2 analytically ! ! D32 D(14,4,10,18) -159.2159 calculate D2E/DX2 analytically ! ! D33 D(14,4,10,23) 142.6357 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) -30.0498 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,12) 168.8017 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,1) -154.3443 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,12) 44.5072 calculate D2E/DX2 analytically ! ! D38 D(13,5,6,1) 91.0415 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,12) -70.107 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,22) -82.6393 calculate D2E/DX2 analytically ! ! D41 D(4,5,11,23) -24.5074 calculate D2E/DX2 analytically ! ! D42 D(6,5,11,22) 43.1896 calculate D2E/DX2 analytically ! ! D43 D(6,5,11,23) 101.3215 calculate D2E/DX2 analytically ! ! D44 D(13,5,11,22) 158.9831 calculate D2E/DX2 analytically ! ! D45 D(13,5,11,23) -142.885 calculate D2E/DX2 analytically ! ! D46 D(4,10,18,15) 2.2001 calculate D2E/DX2 analytically ! ! D47 D(4,10,18,17) -104.8297 calculate D2E/DX2 analytically ! ! D48 D(23,10,18,15) 121.0373 calculate D2E/DX2 analytically ! ! D49 D(23,10,18,17) 14.0075 calculate D2E/DX2 analytically ! ! D50 D(4,10,23,11) -26.5478 calculate D2E/DX2 analytically ! ! D51 D(4,10,23,17) 70.5638 calculate D2E/DX2 analytically ! ! D52 D(18,10,23,11) -116.2285 calculate D2E/DX2 analytically ! ! D53 D(18,10,23,17) -19.1169 calculate D2E/DX2 analytically ! ! D54 D(5,11,22,16) -2.0272 calculate D2E/DX2 analytically ! ! D55 D(5,11,22,17) 105.0019 calculate D2E/DX2 analytically ! ! D56 D(23,11,22,16) -121.0738 calculate D2E/DX2 analytically ! ! D57 D(23,11,22,17) -14.0447 calculate D2E/DX2 analytically ! ! D58 D(5,11,23,10) 26.6689 calculate D2E/DX2 analytically ! ! D59 D(5,11,23,17) -70.3134 calculate D2E/DX2 analytically ! ! D60 D(22,11,23,10) 116.1542 calculate D2E/DX2 analytically ! ! D61 D(22,11,23,17) 19.172 calculate D2E/DX2 analytically ! ! D62 D(18,15,16,20) -153.1632 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,22) -0.0519 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) 0.264 calculate D2E/DX2 analytically ! ! D65 D(19,15,16,22) 153.3752 calculate D2E/DX2 analytically ! ! D66 D(16,15,18,10) -89.5487 calculate D2E/DX2 analytically ! ! D67 D(16,15,18,17) -0.5856 calculate D2E/DX2 analytically ! ! D68 D(19,15,18,10) 110.5136 calculate D2E/DX2 analytically ! ! D69 D(19,15,18,17) -160.5233 calculate D2E/DX2 analytically ! ! D70 D(15,16,22,11) 89.4755 calculate D2E/DX2 analytically ! ! D71 D(15,16,22,17) 0.6678 calculate D2E/DX2 analytically ! ! D72 D(20,16,22,11) -110.8363 calculate D2E/DX2 analytically ! ! D73 D(20,16,22,17) 160.356 calculate D2E/DX2 analytically ! ! D74 D(21,17,18,10) -152.0909 calculate D2E/DX2 analytically ! ! D75 D(21,17,18,15) 117.2825 calculate D2E/DX2 analytically ! ! D76 D(22,17,18,10) 91.5978 calculate D2E/DX2 analytically ! ! D77 D(22,17,18,15) 0.9712 calculate D2E/DX2 analytically ! ! D78 D(23,17,18,10) -25.3529 calculate D2E/DX2 analytically ! ! D79 D(23,17,18,15) -115.9795 calculate D2E/DX2 analytically ! ! D80 D(18,17,22,11) -91.5658 calculate D2E/DX2 analytically ! ! D81 D(18,17,22,16) -1.0014 calculate D2E/DX2 analytically ! ! D82 D(21,17,22,11) 152.1252 calculate D2E/DX2 analytically ! ! D83 D(21,17,22,16) -117.3104 calculate D2E/DX2 analytically ! ! D84 D(23,17,22,11) 25.3876 calculate D2E/DX2 analytically ! ! D85 D(23,17,22,16) 115.952 calculate D2E/DX2 analytically ! ! D86 D(18,17,23,10) 26.6516 calculate D2E/DX2 analytically ! ! D87 D(18,17,23,11) 88.7908 calculate D2E/DX2 analytically ! ! D88 D(21,17,23,10) 148.878 calculate D2E/DX2 analytically ! ! D89 D(21,17,23,11) -148.9828 calculate D2E/DX2 analytically ! ! D90 D(22,17,23,10) -88.8942 calculate D2E/DX2 analytically ! ! D91 D(22,17,23,11) -26.7549 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 -3.133395 -0.804913 0.223918 2 6 0 -3.136859 0.625708 0.222394 3 6 0 -1.958086 1.277282 -0.024257 4 6 0 -0.634047 0.686864 0.383776 5 6 0 -0.630554 -0.853367 0.385925 6 6 0 -1.951377 -1.451012 -0.022510 7 1 0 -4.082009 -1.332046 0.243567 8 1 0 -4.088130 1.148164 0.240740 9 1 0 -1.934649 2.349857 -0.219579 10 1 0 0.173403 1.077038 -0.268391 11 1 0 0.179790 -1.241665 -0.263703 12 1 0 -1.922602 -2.524113 -0.214560 13 1 0 -0.398333 -1.222215 1.407654 14 1 0 -0.401693 1.059622 1.404062 15 6 0 -1.824592 0.597012 -2.122364 16 6 0 -1.822381 -0.780734 -2.118925 17 6 0 0.285228 -0.089783 -2.746019 18 8 0 -0.553024 1.074257 -2.509841 19 1 0 -2.579892 1.345778 -2.252922 20 1 0 -2.575597 -1.531821 -2.249375 21 1 0 0.583579 -0.091338 -3.802901 22 8 0 -0.549271 -1.255504 -2.505290 23 1 0 1.104713 -0.087094 -2.016149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430625 0.000000 3 C 2.403846 1.369267 0.000000 4 C 2.915080 2.508755 1.506043 0.000000 5 C 2.508546 2.914784 2.543669 1.540236 0.000000 6 C 1.369430 2.403770 2.728303 2.543804 1.506177 7 H 1.085414 2.174064 3.375110 3.998011 3.487397 8 H 2.174008 1.085456 2.150345 3.487685 3.997754 9 H 3.403858 2.147869 1.090466 2.195712 3.511116 10 H 3.836538 3.376745 2.154750 1.108843 2.191105 11 H 3.377236 3.837125 3.312544 2.191069 1.108806 12 H 2.148006 3.403927 3.806321 3.511232 2.195760 13 H 3.009308 3.509869 3.275772 2.179098 1.110813 14 H 3.511613 3.010939 2.123636 1.110819 2.179107 15 C 3.030412 2.687147 2.209670 2.776006 3.133822 16 C 2.684819 3.031123 2.939640 3.135203 2.774887 17 C 4.584639 4.586293 3.782765 3.353187 3.351237 18 O 4.202741 3.787151 2.862437 2.920558 3.479541 19 H 3.326646 2.637404 2.314796 3.342553 3.949641 20 H 2.637558 3.328601 3.636418 3.952931 3.344891 21 H 5.526333 5.528003 4.755138 4.429049 4.427310 22 O 3.785406 4.204144 3.815139 3.482338 2.920179 23 H 4.847136 4.848721 3.899987 3.062995 3.060766 6 7 8 9 10 6 C 0.000000 7 H 2.150475 0.000000 8 H 3.375016 2.480219 0.000000 9 H 3.806011 4.287431 2.508673 0.000000 10 H 3.311523 4.916738 4.292428 2.462993 0.000000 11 H 2.154964 4.292834 4.917407 4.167953 2.318717 12 H 1.090530 2.508773 4.287473 4.873987 4.167064 13 H 2.123596 3.864793 4.538170 4.215193 2.902167 14 H 3.277180 4.539994 3.866649 2.578928 1.768654 15 C 2.935961 3.796686 3.318378 2.589434 2.767604 16 C 2.204738 3.315303 3.797668 3.663430 3.295292 17 C 3.777942 5.436322 5.438704 4.154828 2.740916 18 O 3.810406 5.081859 4.479747 2.963333 2.356227 19 H 3.632053 3.957215 2.920990 2.357752 3.404588 20 H 2.314111 2.919580 3.958629 4.426998 4.276383 21 H 4.750376 6.299284 6.301767 5.014090 3.745145 22 O 2.858027 4.476864 5.083485 4.488025 3.311605 23 H 3.895453 5.792953 5.795259 4.290002 2.297216 11 12 13 14 15 11 H 0.000000 12 H 2.463156 0.000000 13 H 1.768626 2.578742 0.000000 14 H 2.900946 4.216190 2.281842 0.000000 15 C 3.294375 3.659336 4.219577 3.830709 0.000000 16 C 2.768212 2.583799 3.828783 4.220984 1.377752 17 C 2.738584 4.148344 4.359203 4.360753 2.304772 18 O 3.308422 4.482446 4.543620 3.916855 1.412370 19 H 4.274073 4.423008 4.975299 4.266142 1.071529 20 H 3.408701 2.356165 4.267340 4.978859 2.260989 21 H 3.743291 5.007547 5.421523 5.422908 3.016176 22 O 2.357209 2.956831 3.915995 4.545835 2.281423 23 H 2.293379 4.283622 3.907694 3.909227 3.010002 16 17 18 19 20 16 C 0.000000 17 C 2.304924 0.000000 18 O 2.281464 1.453766 0.000000 19 H 2.261379 3.242359 2.061050 0.000000 20 H 1.071673 3.241982 3.309123 2.877605 0.000000 21 H 3.016569 1.098187 2.079058 3.804640 3.803792 22 O 1.412619 1.453700 2.329769 3.309649 2.061029 23 H 3.009914 1.097394 2.083401 3.960492 3.960595 21 22 23 21 H 0.000000 22 O 2.079045 0.000000 23 H 1.861204 2.083292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022689 0.719907 -0.698626 2 6 0 2.025707 -0.710709 -0.703022 3 6 0 1.138909 -1.364064 0.110371 4 6 0 0.697273 -0.774971 1.424180 5 6 0 0.694575 0.765255 1.429016 6 6 0 1.132153 1.364220 0.118163 7 1 0 2.591053 1.248296 -1.457500 8 1 0 2.596201 -1.231905 -1.465324 9 1 0 0.968250 -2.436860 0.014979 10 1 0 -0.302793 -1.166842 1.699567 11 1 0 -0.306332 1.151855 1.708613 12 1 0 0.957686 2.437092 0.030054 13 1 0 1.388551 1.134807 2.213703 14 1 0 1.391158 -1.147026 2.207773 15 6 0 -0.644365 -0.686038 -1.004464 16 6 0 -0.645013 0.691707 -0.999994 17 6 0 -2.382487 -0.002612 0.346030 18 8 0 -1.699950 -1.165325 -0.197734 19 1 0 -0.308765 -1.433947 -1.694522 20 1 0 -0.312884 1.443647 -1.687570 21 1 0 -3.415024 -0.002490 -0.027977 22 8 0 -1.702081 1.164433 -0.190903 23 1 0 -2.267505 -0.005651 1.437380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001785 1.0900263 1.0132390 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0418254189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.838342959997E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.45D-01 Max=3.96D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.07D-02 Max=2.84D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.61D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.64D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.42D-04 Max=1.49D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.30D-05 Max=4.51D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.76D-06 Max=5.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=9.30D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=2.66D-07 Max=3.81D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=4.97D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 78.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17275 -1.08432 -1.06304 -0.97346 -0.94861 Alpha occ. eigenvalues -- -0.94737 -0.87445 -0.80677 -0.78787 -0.76298 Alpha occ. eigenvalues -- -0.65842 -0.64653 -0.62588 -0.59763 -0.57441 Alpha occ. eigenvalues -- -0.57103 -0.55782 -0.52699 -0.50708 -0.50206 Alpha occ. eigenvalues -- -0.48964 -0.48863 -0.47550 -0.46282 -0.43247 Alpha occ. eigenvalues -- -0.42562 -0.42228 -0.39458 -0.31155 -0.30405 Alpha virt. eigenvalues -- 0.01598 0.01812 0.05800 0.07781 0.08425 Alpha virt. eigenvalues -- 0.10737 0.15034 0.15314 0.15864 0.16941 Alpha virt. eigenvalues -- 0.17705 0.17744 0.18329 0.18439 0.19867 Alpha virt. eigenvalues -- 0.20456 0.20849 0.20869 0.21635 0.21740 Alpha virt. eigenvalues -- 0.22330 0.23064 0.23395 0.23765 0.23981 Alpha virt. eigenvalues -- 0.24105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204198 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203337 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.086871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257262 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257391 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.085960 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858162 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869362 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856314 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856382 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869362 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861675 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861694 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.000246 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.000038 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.792924 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.421118 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.815152 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.815253 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872182 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421472 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875427 Mulliken charges: 1 1 C -0.204198 2 C -0.203337 3 C -0.086871 4 C -0.257262 5 C -0.257391 6 C -0.085960 7 H 0.141838 8 H 0.141782 9 H 0.130638 10 H 0.143686 11 H 0.143618 12 H 0.130638 13 H 0.138325 14 H 0.138306 15 C -0.000246 16 C -0.000038 17 C 0.207076 18 O -0.421118 19 H 0.184848 20 H 0.184747 21 H 0.127818 22 O -0.421472 23 H 0.124573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062360 2 C -0.061555 3 C 0.043766 4 C 0.024731 5 C 0.024552 6 C 0.044678 15 C 0.184603 16 C 0.184709 17 C 0.459466 18 O -0.421118 22 O -0.421472 APT charges: 1 1 C -0.263444 2 C -0.261187 3 C -0.028833 4 C -0.266592 5 C -0.266593 6 C -0.027345 7 H 0.167416 8 H 0.167215 9 H 0.131451 10 H 0.135297 11 H 0.135249 12 H 0.131696 13 H 0.131885 14 H 0.131930 15 C 0.135696 16 C 0.134114 17 C 0.393150 18 O -0.597261 19 H 0.170080 20 H 0.170233 21 H 0.099347 22 O -0.595799 23 H 0.072200 Sum of APT charges = -0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.096028 2 C -0.093971 3 C 0.102618 4 C 0.000635 5 C 0.000541 6 C 0.104351 15 C 0.305776 16 C 0.304348 17 C 0.564697 18 O -0.597261 22 O -0.595799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1937 Y= -0.0024 Z= 0.2650 Tot= 0.3283 N-N= 3.830418254189D+02 E-N=-6.897536079599D+02 KE=-3.755352376919D+01 Exact polarizability: 88.939 0.078 86.623 -14.909 0.035 60.846 Approx polarizability: 69.232 0.088 82.395 -17.248 0.068 46.126 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 --- -538.3980 -59.7944 -52.2960 -23.2560 0.0082 0.0175 Low frequencies --- 0.0341 69.5511 162.0710 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.6974866 6.0076125 13.7616811 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 -- -538.3980 67.5689 161.6469 Red. masses -- 6.9153 4.2711 2.8060 Frc consts -- 1.1810 0.0115 0.0432 IR Inten -- 2.3749 0.0389 6.9419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.03 0.06 -0.09 -0.04 0.04 0.00 -0.04 2 6 0.00 -0.07 0.03 -0.06 -0.09 0.04 0.04 0.00 -0.04 3 6 0.32 -0.09 0.15 -0.13 0.03 0.07 0.06 0.00 -0.01 4 6 0.01 0.00 -0.01 -0.07 0.14 0.04 0.09 0.00 0.00 5 6 0.01 0.00 -0.01 0.07 0.14 -0.04 0.09 0.00 0.00 6 6 0.32 0.09 0.16 0.13 0.03 -0.06 0.06 0.00 -0.01 7 1 -0.12 -0.04 -0.14 0.09 -0.18 -0.08 0.03 0.00 -0.05 8 1 -0.12 0.04 -0.14 -0.09 -0.18 0.07 0.03 0.00 -0.04 9 1 0.17 -0.06 0.11 -0.23 0.04 0.12 0.07 0.00 0.00 10 1 -0.02 0.00 -0.14 -0.09 0.23 0.07 0.08 0.02 0.00 11 1 -0.02 0.00 -0.14 0.09 0.24 -0.07 0.08 -0.02 0.00 12 1 0.17 0.06 0.11 0.23 0.04 -0.12 0.07 0.00 0.00 13 1 -0.10 -0.02 0.11 0.09 0.12 -0.05 0.09 0.01 -0.01 14 1 -0.10 0.02 0.11 -0.09 0.12 0.05 0.09 -0.01 -0.01 15 6 -0.27 0.08 -0.21 0.03 0.09 -0.09 0.01 0.00 0.11 16 6 -0.27 -0.08 -0.21 -0.03 0.09 0.09 0.01 0.00 0.11 17 6 -0.04 0.00 0.02 0.00 -0.17 0.00 -0.24 0.00 -0.20 18 8 -0.03 -0.01 0.01 0.03 -0.07 -0.19 -0.05 0.00 0.05 19 1 0.21 -0.09 0.23 0.08 0.21 -0.19 0.02 0.00 0.11 20 1 0.21 0.09 0.23 -0.08 0.21 0.19 0.01 0.00 0.11 21 1 -0.04 0.00 0.02 0.00 -0.14 0.00 -0.11 0.00 -0.57 22 8 -0.03 0.01 0.01 -0.03 -0.07 0.19 -0.05 0.00 0.05 23 1 -0.02 0.00 0.01 0.00 -0.35 0.00 -0.63 0.00 -0.16 4 5 6 A A A Frequencies -- 182.6196 193.8888 213.6017 Red. masses -- 4.8691 3.5842 4.0921 Frc consts -- 0.0957 0.0794 0.1100 IR Inten -- 0.4026 0.1053 11.1830 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.08 0.08 -0.07 0.06 -0.05 -0.10 0.00 -0.03 2 6 -0.11 0.08 -0.08 0.07 0.06 0.05 -0.10 0.00 -0.04 3 6 -0.22 0.12 -0.15 0.11 0.02 0.05 0.00 0.00 0.08 4 6 -0.04 0.07 -0.05 -0.10 0.02 -0.03 0.19 0.00 0.15 5 6 0.04 0.07 0.05 0.09 0.02 0.02 0.19 0.00 0.14 6 6 0.21 0.12 0.15 -0.11 0.02 -0.05 -0.01 0.00 0.08 7 1 0.19 0.08 0.14 -0.16 0.07 -0.11 -0.21 0.00 -0.12 8 1 -0.19 0.08 -0.14 0.16 0.07 0.11 -0.22 0.00 -0.12 9 1 -0.28 0.13 -0.18 0.22 0.00 0.08 -0.03 0.01 0.10 10 1 -0.01 0.10 0.06 -0.20 0.13 -0.25 0.23 0.01 0.28 11 1 0.02 0.10 -0.05 0.20 0.13 0.25 0.22 -0.02 0.27 12 1 0.27 0.13 0.18 -0.22 0.00 -0.08 -0.03 -0.01 0.10 13 1 -0.05 -0.01 0.17 0.32 -0.09 -0.12 0.30 0.01 0.04 14 1 0.06 -0.01 -0.17 -0.33 -0.09 0.12 0.31 0.00 0.04 15 6 -0.03 -0.18 0.03 -0.06 -0.10 -0.02 0.03 0.00 0.02 16 6 0.03 -0.18 -0.03 0.06 -0.10 0.02 0.03 0.00 0.02 17 6 0.00 -0.01 0.00 0.00 0.04 0.00 0.02 0.00 -0.01 18 8 -0.10 -0.08 0.04 -0.18 -0.02 -0.13 -0.12 0.00 -0.18 19 1 -0.23 -0.20 -0.06 -0.01 -0.15 0.07 0.07 0.00 0.03 20 1 0.23 -0.20 0.05 0.01 -0.15 -0.07 0.07 -0.01 0.03 21 1 0.00 0.07 -0.01 0.00 0.22 0.01 -0.07 0.00 0.25 22 8 0.10 -0.08 -0.04 0.18 -0.02 0.13 -0.12 0.00 -0.18 23 1 -0.01 0.02 0.00 0.00 -0.09 0.00 0.29 0.00 -0.03 7 8 9 A A A Frequencies -- 226.1028 231.4093 351.8568 Red. masses -- 2.2611 4.2561 2.8517 Frc consts -- 0.0681 0.1343 0.2080 IR Inten -- 0.0825 4.1077 2.5279 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.21 0.00 0.06 0.09 0.00 0.13 2 6 -0.01 -0.01 -0.02 0.20 0.00 0.06 0.09 0.00 0.13 3 6 0.03 -0.01 0.02 0.07 0.01 -0.07 -0.10 0.02 -0.06 4 6 0.16 0.01 0.06 -0.02 0.00 -0.09 0.11 0.00 0.02 5 6 -0.17 0.01 -0.06 -0.02 0.00 -0.09 0.11 0.00 0.02 6 6 -0.03 -0.01 -0.02 0.07 -0.01 -0.07 -0.10 -0.02 -0.06 7 1 0.07 0.00 0.07 0.33 0.00 0.16 0.19 -0.01 0.20 8 1 -0.07 0.00 -0.07 0.33 -0.01 0.16 0.19 0.01 0.20 9 1 -0.01 0.00 0.03 0.08 0.01 -0.10 -0.27 0.06 -0.17 10 1 0.30 -0.16 0.28 -0.02 -0.01 -0.14 0.18 0.00 0.23 11 1 -0.30 -0.16 -0.29 -0.02 0.01 -0.14 0.18 0.00 0.23 12 1 0.01 0.00 -0.03 0.09 -0.01 -0.10 -0.27 -0.06 -0.17 13 1 -0.42 0.23 0.06 -0.06 -0.01 -0.05 0.30 -0.01 -0.13 14 1 0.41 0.23 -0.06 -0.06 0.01 -0.06 0.30 0.01 -0.13 15 6 -0.03 -0.02 -0.01 -0.02 0.00 0.12 -0.12 0.00 -0.13 16 6 0.03 -0.02 0.01 -0.02 0.00 0.12 -0.12 0.00 -0.13 17 6 0.00 0.02 0.00 -0.03 0.00 0.14 -0.03 0.00 -0.02 18 8 -0.09 0.01 -0.09 -0.19 0.01 -0.08 0.01 0.00 0.03 19 1 -0.02 -0.03 0.01 0.01 0.00 0.13 -0.12 0.01 -0.13 20 1 0.01 -0.03 -0.01 0.01 0.00 0.13 -0.12 0.00 -0.13 21 1 0.00 0.13 0.00 -0.14 0.00 0.46 0.00 0.00 -0.09 22 8 0.10 0.01 0.09 -0.19 -0.01 -0.08 0.01 0.00 0.03 23 1 0.00 -0.07 0.00 0.31 0.00 0.11 -0.10 0.00 -0.01 10 11 12 A A A Frequencies -- 460.9016 517.2910 558.7601 Red. masses -- 2.1773 5.7085 5.5917 Frc consts -- 0.2725 0.9000 1.0286 IR Inten -- 0.6360 0.1206 0.0289 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.12 0.12 0.17 -0.14 -0.01 -0.08 0.13 2 6 -0.14 0.02 -0.12 -0.12 0.17 0.15 0.00 -0.08 -0.12 3 6 0.08 -0.02 0.07 -0.11 0.06 0.11 0.04 -0.04 -0.05 4 6 -0.01 0.00 0.03 -0.06 -0.22 0.20 0.01 0.07 -0.08 5 6 0.01 0.00 -0.03 0.06 -0.22 -0.20 0.00 0.07 0.07 6 6 -0.08 -0.02 -0.07 0.10 0.06 -0.11 -0.04 -0.02 0.05 7 1 0.45 0.07 0.39 0.21 0.04 -0.15 0.09 -0.01 0.25 8 1 -0.45 0.07 -0.38 -0.21 0.04 0.15 -0.09 0.01 -0.24 9 1 0.09 -0.02 0.09 0.02 0.04 -0.07 0.06 -0.06 0.08 10 1 -0.07 0.04 -0.12 -0.04 -0.18 0.29 -0.03 0.08 -0.17 11 1 0.07 0.04 0.12 0.04 -0.18 -0.29 0.04 0.08 0.17 12 1 -0.08 -0.02 -0.09 -0.02 0.04 0.07 -0.06 -0.04 -0.08 13 1 0.17 0.01 -0.16 0.03 -0.18 -0.19 0.08 0.01 0.02 14 1 -0.17 0.00 0.16 -0.03 -0.18 0.19 -0.07 0.02 -0.04 15 6 -0.05 0.00 -0.04 0.12 0.01 0.13 0.27 0.01 0.29 16 6 0.05 0.00 0.04 -0.12 0.01 -0.13 -0.27 0.01 -0.28 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 8 0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.04 0.03 -0.09 19 1 0.01 -0.02 0.01 0.11 -0.01 0.13 0.27 -0.04 0.32 20 1 -0.01 -0.02 -0.01 -0.11 -0.01 -0.13 -0.26 -0.04 -0.31 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 8 -0.01 -0.01 -0.01 0.02 0.01 0.04 0.04 0.03 0.09 23 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 564.2053 694.0961 770.7880 Red. masses -- 5.8567 6.7357 1.1463 Frc consts -- 1.0984 1.9119 0.4012 IR Inten -- 4.0544 1.0539 92.9585 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.16 -0.01 0.00 0.01 -0.02 0.00 -0.04 2 6 0.14 0.02 -0.17 -0.01 0.00 0.01 -0.02 0.00 -0.04 3 6 0.03 0.35 0.03 0.00 -0.02 0.00 0.01 0.02 0.01 4 6 -0.06 0.04 0.18 0.02 0.00 0.00 -0.06 0.01 -0.01 5 6 -0.06 -0.03 0.19 0.02 0.00 0.00 -0.06 -0.01 -0.01 6 6 0.03 -0.35 0.03 0.00 0.02 0.00 0.01 -0.02 0.01 7 1 -0.01 0.19 -0.11 0.01 -0.01 0.02 0.23 0.06 0.20 8 1 -0.02 -0.18 -0.13 0.01 0.01 0.02 0.23 -0.06 0.20 9 1 -0.03 0.34 0.03 0.04 -0.03 0.04 0.29 -0.05 0.19 10 1 -0.10 -0.05 -0.04 -0.02 0.04 -0.04 0.12 -0.19 0.28 11 1 -0.09 0.05 -0.02 -0.02 -0.04 -0.04 0.12 0.19 0.28 12 1 -0.04 -0.35 0.02 0.04 0.03 0.04 0.29 0.05 0.18 13 1 -0.17 0.12 0.20 -0.02 0.03 0.02 0.27 -0.20 -0.17 14 1 -0.18 -0.12 0.19 -0.02 -0.03 0.02 0.27 0.20 -0.17 15 6 -0.04 0.00 -0.06 0.14 0.02 -0.14 -0.01 0.00 -0.01 16 6 -0.06 0.01 -0.08 0.14 -0.02 -0.14 -0.01 0.00 -0.01 17 6 -0.01 0.00 0.01 -0.22 0.00 0.17 0.00 0.00 0.00 18 8 -0.01 0.01 0.01 0.00 0.36 0.01 0.00 0.00 0.00 19 1 -0.08 -0.01 -0.07 -0.16 -0.33 0.12 0.04 -0.03 0.05 20 1 -0.10 0.01 -0.09 -0.16 0.33 0.12 0.04 0.03 0.05 21 1 -0.02 0.00 0.01 -0.25 0.00 0.22 0.00 0.00 -0.02 22 8 -0.01 0.00 0.01 0.00 -0.36 0.01 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 -0.33 0.00 0.19 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 779.5750 797.5161 822.6571 Red. masses -- 6.2591 1.1776 2.2948 Frc consts -- 2.2412 0.4413 0.9150 IR Inten -- 5.6926 4.5776 6.5064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.02 -0.04 -0.01 -0.03 -0.11 -0.07 0.05 2 6 0.05 -0.03 -0.02 -0.04 0.01 -0.02 0.11 -0.07 -0.06 3 6 0.03 0.05 0.02 -0.01 -0.02 0.00 0.04 0.12 0.02 4 6 0.01 -0.02 0.03 0.06 0.01 0.02 0.03 -0.04 0.10 5 6 -0.01 -0.02 -0.03 0.06 -0.01 0.02 -0.03 -0.04 -0.10 6 6 -0.03 0.05 -0.02 -0.01 0.02 0.00 -0.04 0.12 -0.02 7 1 0.01 -0.02 0.07 0.32 0.04 0.28 0.04 -0.05 0.17 8 1 -0.01 -0.02 -0.06 0.32 -0.04 0.28 -0.03 -0.05 -0.16 9 1 -0.27 0.11 -0.16 0.26 -0.08 0.17 -0.37 0.20 -0.18 10 1 -0.02 -0.03 -0.06 -0.08 0.17 -0.18 -0.04 -0.05 -0.12 11 1 0.02 -0.03 0.07 -0.08 -0.17 -0.18 0.04 -0.05 0.12 12 1 0.28 0.12 0.17 0.25 0.07 0.17 0.38 0.20 0.18 13 1 0.09 -0.04 -0.10 -0.18 0.18 0.12 0.18 -0.06 -0.24 14 1 -0.08 -0.03 0.10 -0.18 -0.18 0.12 -0.17 -0.06 0.24 15 6 -0.15 0.27 0.16 -0.01 -0.02 -0.02 0.06 -0.06 -0.03 16 6 0.15 0.27 -0.16 -0.01 0.02 -0.02 -0.06 -0.06 0.03 17 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 18 8 -0.16 -0.16 0.11 -0.01 -0.01 0.00 0.01 0.02 -0.01 19 1 -0.14 0.27 0.17 -0.18 0.05 -0.18 -0.16 0.05 -0.25 20 1 0.14 0.27 -0.17 -0.18 -0.05 -0.18 0.15 0.05 0.25 21 1 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.03 0.00 22 8 0.16 -0.16 -0.11 -0.01 0.01 0.00 -0.01 0.02 0.01 23 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 860.8467 882.2123 920.1303 Red. masses -- 1.2367 1.1162 1.8465 Frc consts -- 0.5400 0.5118 0.9211 IR Inten -- 23.1938 33.5708 4.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.04 -0.01 0.03 0.01 -0.05 0.13 2 6 -0.02 0.02 0.01 0.04 0.01 0.03 -0.01 -0.05 -0.13 3 6 0.01 -0.05 0.01 0.02 -0.02 0.01 -0.01 0.10 0.00 4 6 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.06 -0.04 0.05 5 6 -0.01 0.02 0.00 -0.02 0.01 0.00 0.06 -0.04 -0.05 6 6 -0.01 -0.05 0.00 0.03 0.02 0.01 0.01 0.10 0.00 7 1 -0.03 0.03 -0.05 -0.22 -0.05 -0.20 -0.29 -0.09 -0.14 8 1 0.02 0.03 0.04 -0.22 0.05 -0.20 0.28 -0.09 0.14 9 1 0.16 -0.07 0.07 0.20 -0.05 0.05 0.44 -0.01 0.32 10 1 0.00 0.02 -0.02 0.04 -0.10 0.05 0.01 -0.07 0.20 11 1 0.00 0.03 0.03 0.04 0.09 0.05 -0.01 -0.07 -0.21 12 1 -0.15 -0.07 -0.07 0.20 0.05 0.05 -0.43 -0.01 -0.31 13 1 0.01 0.04 -0.02 0.05 -0.10 0.00 -0.07 -0.05 0.06 14 1 -0.01 0.05 0.02 0.05 0.10 0.00 0.07 -0.06 -0.07 15 6 0.06 0.00 0.02 0.01 -0.02 0.00 -0.01 0.01 0.00 16 6 -0.06 0.00 -0.02 0.01 0.02 0.00 0.01 0.01 0.00 17 6 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 18 8 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.42 0.24 -0.47 -0.38 0.16 -0.39 -0.06 -0.01 0.00 20 1 0.41 0.23 0.46 -0.39 -0.17 -0.41 0.07 -0.01 0.01 21 1 0.00 0.08 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 22 8 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 949.3260 957.4158 980.0636 Red. masses -- 1.4410 1.4741 2.1973 Frc consts -- 0.7651 0.7961 1.2435 IR Inten -- 0.7989 1.3565 43.4357 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 -0.10 -0.03 -0.07 0.01 0.00 0.02 2 6 0.02 0.01 0.06 0.10 -0.03 0.07 -0.01 0.00 -0.02 3 6 -0.06 0.06 -0.02 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 0.03 0.05 -0.05 -0.06 -0.01 -0.03 -0.01 0.00 0.00 5 6 0.03 -0.05 -0.05 0.06 -0.01 0.03 0.01 0.00 0.01 6 6 -0.06 -0.06 -0.02 0.01 0.04 0.00 0.00 0.01 -0.01 7 1 -0.27 -0.02 -0.17 0.44 0.01 0.37 -0.04 -0.02 -0.04 8 1 -0.28 0.02 -0.17 -0.44 0.01 -0.36 0.04 -0.02 0.04 9 1 0.40 -0.06 0.31 0.24 -0.02 0.13 0.01 0.00 0.03 10 1 -0.02 0.16 -0.05 0.02 -0.04 0.15 0.00 -0.02 0.02 11 1 -0.02 -0.16 -0.05 -0.02 -0.04 -0.15 0.00 -0.02 -0.02 12 1 0.40 0.05 0.31 -0.24 -0.02 -0.13 -0.01 0.00 -0.03 13 1 -0.01 0.09 -0.08 -0.13 -0.03 0.17 -0.04 -0.01 0.04 14 1 -0.01 -0.09 -0.08 0.13 -0.03 -0.17 0.04 -0.01 -0.04 15 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 16 6 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.03 0.01 0.03 17 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.23 0.00 18 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 19 1 0.12 -0.15 0.19 -0.02 0.04 -0.05 0.45 0.31 -0.13 20 1 0.12 0.15 0.20 0.01 0.03 0.04 -0.45 0.31 0.13 21 1 0.02 0.00 -0.02 0.00 0.03 0.00 0.00 0.48 0.00 22 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.17 0.00 25 26 27 A A A Frequencies -- 987.4449 998.0278 1014.1144 Red. masses -- 1.4943 2.4710 1.6979 Frc consts -- 0.8584 1.4501 1.0288 IR Inten -- 2.0490 9.6827 2.1638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.01 -0.05 2 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 3 6 0.00 -0.01 0.00 0.02 0.07 0.10 -0.07 0.07 -0.01 4 6 0.00 -0.01 0.01 0.03 0.16 -0.14 0.13 -0.01 -0.04 5 6 0.00 0.01 0.01 0.04 -0.16 -0.14 -0.13 -0.01 0.04 6 6 0.00 0.01 0.00 0.02 -0.07 0.10 0.07 0.07 0.01 7 1 0.00 -0.01 0.00 0.01 0.14 0.15 0.13 -0.20 -0.09 8 1 0.00 0.01 -0.01 0.02 -0.14 0.15 -0.13 -0.21 0.09 9 1 0.01 -0.01 -0.02 -0.37 0.12 0.23 0.25 -0.02 0.25 10 1 0.00 -0.01 0.00 0.04 0.12 -0.09 0.02 -0.13 -0.45 11 1 0.00 0.01 0.00 0.04 -0.12 -0.10 -0.02 -0.13 0.44 12 1 0.01 0.01 -0.02 -0.36 -0.12 0.23 -0.25 -0.02 -0.25 13 1 -0.01 0.01 0.01 0.04 -0.26 -0.04 0.16 -0.13 -0.13 14 1 -0.01 -0.01 0.01 0.04 0.27 -0.04 -0.16 -0.13 0.13 15 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 -0.01 16 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 0.01 17 6 0.12 0.00 0.15 -0.02 0.00 0.04 0.00 0.00 0.00 18 8 -0.03 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.07 0.19 -0.22 0.02 -0.01 0.03 20 1 0.00 0.00 0.00 -0.07 -0.19 -0.22 -0.02 -0.02 -0.03 21 1 0.33 0.00 -0.61 0.00 0.00 -0.02 0.00 0.00 0.00 22 8 -0.03 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 -0.67 0.00 0.17 -0.09 0.00 0.03 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1026.9086 1046.9344 1052.1033 Red. masses -- 1.0514 1.8539 2.4249 Frc consts -- 0.6533 1.1972 1.5815 IR Inten -- 0.1389 37.9027 5.8107 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 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.00 0.02 0.07 0.07 0.11 4 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.04 -0.02 -0.13 5 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.04 -0.02 0.13 6 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.07 0.07 -0.11 7 1 0.00 0.01 0.01 0.02 0.01 0.02 0.06 -0.29 -0.21 8 1 0.00 0.01 -0.01 0.02 -0.02 0.03 -0.06 -0.29 0.20 9 1 0.00 0.00 0.00 -0.11 0.03 -0.02 -0.24 0.11 -0.06 10 1 0.00 0.01 0.00 0.02 -0.04 -0.03 0.08 -0.25 -0.03 11 1 0.00 0.01 0.00 0.02 0.03 -0.02 -0.08 -0.25 0.03 12 1 0.00 0.00 0.00 -0.11 -0.02 -0.02 0.25 0.12 0.06 13 1 0.01 0.00 -0.01 -0.02 -0.11 0.06 -0.19 -0.12 0.31 14 1 -0.01 0.00 0.01 -0.01 0.11 0.05 0.19 -0.12 -0.32 15 6 0.00 0.00 0.02 0.00 -0.03 0.01 0.08 0.00 -0.06 16 6 0.00 0.00 -0.02 0.00 0.03 0.01 -0.08 -0.01 0.06 17 6 0.00 -0.02 0.00 0.18 0.00 -0.15 0.00 -0.09 0.00 18 8 0.02 0.01 0.02 -0.06 0.05 0.04 -0.05 0.03 0.04 19 1 -0.04 -0.04 0.04 -0.45 -0.40 0.19 0.07 0.00 -0.04 20 1 0.04 -0.04 -0.04 -0.45 0.39 0.19 -0.05 -0.01 0.03 21 1 0.00 0.65 0.00 0.14 0.00 -0.13 0.00 0.13 0.00 22 8 -0.02 0.01 -0.02 -0.06 -0.05 0.04 0.05 0.03 -0.04 23 1 0.00 -0.75 0.00 0.18 0.00 -0.12 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1057.8898 1092.7976 1104.5067 Red. masses -- 3.6017 3.3118 1.8360 Frc consts -- 2.3749 2.3302 1.3197 IR Inten -- 15.6509 27.8710 1.2383 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.02 0.03 -0.01 0.07 0.10 -0.05 2 6 -0.02 -0.01 0.01 0.02 -0.03 -0.01 0.07 -0.10 -0.05 3 6 0.05 0.05 0.06 0.00 0.00 -0.02 0.00 -0.08 -0.02 4 6 -0.02 -0.01 -0.08 -0.02 0.01 0.01 -0.05 0.06 0.05 5 6 0.02 -0.01 0.08 -0.02 -0.01 0.01 -0.05 -0.06 0.05 6 6 -0.05 0.05 -0.06 0.00 0.00 -0.02 0.00 0.08 -0.02 7 1 0.06 -0.19 -0.11 -0.01 0.02 -0.03 0.02 0.06 -0.11 8 1 -0.06 -0.19 0.11 -0.01 -0.02 -0.03 0.02 -0.06 -0.11 9 1 -0.12 0.08 -0.05 0.03 -0.02 0.09 -0.25 -0.07 0.36 10 1 0.05 -0.15 -0.01 -0.05 0.20 0.16 -0.07 0.30 0.28 11 1 -0.05 -0.15 0.01 -0.05 -0.21 0.16 -0.07 -0.30 0.28 12 1 0.12 0.08 0.05 0.04 0.02 0.10 -0.25 0.07 0.36 13 1 -0.10 -0.08 0.18 0.02 0.27 -0.15 0.02 0.21 -0.13 14 1 0.10 -0.08 -0.18 0.02 -0.27 -0.15 0.02 -0.21 -0.13 15 6 -0.14 -0.03 0.18 -0.16 0.03 0.14 0.04 0.00 -0.03 16 6 0.14 -0.03 -0.18 -0.16 -0.03 0.14 0.04 0.00 -0.03 17 6 0.00 0.17 0.00 0.12 0.00 -0.09 -0.01 0.00 0.01 18 8 0.12 -0.04 -0.10 0.06 0.17 -0.04 -0.02 -0.03 0.01 19 1 -0.41 0.04 -0.10 0.11 0.40 -0.13 -0.09 -0.09 0.00 20 1 0.41 0.05 0.10 0.11 -0.40 -0.13 -0.09 0.09 0.00 21 1 0.00 -0.29 0.00 0.12 0.00 -0.16 -0.02 0.00 0.03 22 8 -0.12 -0.04 0.10 0.06 -0.17 -0.04 -0.02 0.03 0.01 23 1 0.00 -0.21 0.00 0.18 0.00 -0.08 -0.04 0.00 0.01 34 35 36 A A A Frequencies -- 1142.6012 1144.1928 1168.6298 Red. masses -- 1.3254 1.1100 2.3342 Frc consts -- 1.0195 0.8562 1.8782 IR Inten -- 6.8154 1.1532 133.4927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 2 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 3 6 0.05 0.04 0.05 0.02 0.00 0.02 -0.01 -0.01 0.01 4 6 -0.02 -0.03 -0.04 0.06 0.00 0.01 0.01 -0.03 -0.01 5 6 -0.02 0.03 -0.04 -0.06 0.00 -0.01 0.01 0.03 -0.01 6 6 0.05 -0.04 0.05 -0.02 0.00 -0.02 -0.01 0.01 0.01 7 1 -0.04 0.05 0.08 -0.01 0.02 0.01 -0.08 0.18 0.05 8 1 -0.04 -0.05 0.08 0.01 0.02 0.00 -0.08 -0.18 0.05 9 1 0.07 0.06 -0.30 -0.04 0.01 0.07 0.02 -0.01 -0.01 10 1 -0.07 0.29 0.20 -0.07 0.42 0.14 0.00 -0.02 -0.01 11 1 -0.07 -0.30 0.20 0.07 0.41 -0.13 0.00 0.02 -0.01 12 1 0.07 -0.06 -0.30 0.05 0.01 -0.08 0.02 0.01 -0.01 13 1 0.11 0.37 -0.30 -0.02 -0.50 0.19 0.00 -0.02 0.02 14 1 0.11 -0.35 -0.30 0.02 -0.51 -0.20 0.00 0.02 0.02 15 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.07 0.01 -0.07 16 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.07 -0.01 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.09 18 8 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.12 0.04 0.10 19 1 -0.10 -0.04 -0.03 0.00 0.01 -0.02 0.47 0.37 -0.23 20 1 -0.10 0.04 -0.03 0.00 0.02 0.02 0.47 -0.36 -0.23 21 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.03 0.00 0.06 22 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.12 -0.04 0.10 23 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 37 38 39 A A A Frequencies -- 1172.5449 1191.1150 1196.0044 Red. masses -- 1.2291 1.3188 1.0270 Frc consts -- 0.9956 1.1024 0.8655 IR Inten -- 16.4361 1.2568 0.0174 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 3 6 -0.02 -0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 4 6 0.01 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 5 6 0.01 0.06 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 6 6 -0.02 0.02 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 7 1 -0.24 0.62 0.19 0.01 -0.03 -0.01 -0.13 0.32 0.11 8 1 -0.24 -0.62 0.19 -0.01 -0.03 0.01 0.13 0.32 -0.11 9 1 0.03 -0.03 0.00 0.02 0.00 -0.05 -0.30 0.00 0.48 10 1 0.00 -0.05 -0.04 -0.01 0.04 0.00 0.04 -0.17 -0.05 11 1 0.00 0.05 -0.04 0.01 0.03 0.00 -0.04 -0.18 0.06 12 1 0.03 0.03 0.00 -0.02 0.00 0.05 0.30 0.00 -0.49 13 1 -0.01 -0.01 0.03 -0.02 0.00 0.01 0.00 -0.06 0.04 14 1 -0.01 0.01 0.03 0.02 0.00 -0.01 0.00 -0.06 -0.03 15 6 -0.01 0.00 0.01 0.05 0.06 -0.04 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 -0.05 0.06 0.04 0.00 0.00 0.00 17 6 -0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.00 18 8 0.02 -0.01 -0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 19 1 -0.07 -0.06 0.04 -0.37 -0.39 0.22 -0.04 -0.03 0.01 20 1 -0.07 0.06 0.04 0.37 -0.39 -0.22 0.04 -0.03 -0.01 21 1 0.00 0.00 -0.01 0.00 0.38 0.00 0.00 0.02 0.00 22 8 0.02 0.01 -0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 23 1 0.01 0.00 0.01 0.00 0.38 0.00 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1207.4203 1271.7635 1283.0599 Red. masses -- 1.0617 1.1155 1.1425 Frc consts -- 0.9120 1.0630 1.1082 IR Inten -- 8.1509 16.5917 9.3337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 -0.03 0.00 0.02 0.03 -0.06 0.01 0.05 -0.02 5 6 0.00 0.03 0.00 -0.02 0.03 0.06 0.01 -0.05 -0.02 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 8 1 0.01 0.04 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 9 1 -0.15 0.02 0.24 0.02 -0.01 -0.04 0.02 0.00 -0.06 10 1 0.05 -0.36 -0.30 0.22 -0.19 0.42 0.17 -0.22 0.23 11 1 0.04 0.36 -0.29 -0.22 -0.19 -0.42 0.17 0.22 0.24 12 1 -0.14 -0.02 0.24 -0.02 -0.01 0.04 0.02 0.00 -0.06 13 1 0.13 0.34 -0.26 0.38 -0.17 -0.22 -0.25 0.21 0.10 14 1 0.13 -0.34 -0.26 -0.39 -0.17 0.22 -0.24 -0.21 0.10 15 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 -0.04 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 -0.02 20 1 -0.04 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.02 21 1 0.01 0.00 -0.02 0.00 0.07 0.00 0.14 0.00 -0.48 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.00 0.00 0.07 0.00 0.49 0.00 -0.02 43 44 45 A A A Frequencies -- 1287.5780 1291.1948 1301.4925 Red. masses -- 1.1170 2.2292 1.5827 Frc consts -- 1.0911 2.1897 1.5795 IR Inten -- 16.9237 20.6206 7.4608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.01 -0.06 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.04 0.02 -0.03 0.19 0.10 0.00 0.00 -0.01 5 6 -0.01 0.04 0.02 -0.03 -0.20 0.10 0.00 0.00 0.01 6 6 0.00 -0.01 0.01 0.01 0.06 -0.04 0.00 0.00 0.00 7 1 0.02 -0.03 -0.01 -0.11 0.22 0.07 0.00 -0.01 0.00 8 1 0.02 0.03 -0.01 -0.11 -0.22 0.07 0.00 -0.01 0.00 9 1 -0.02 0.00 0.04 0.18 -0.03 -0.39 0.01 0.00 0.00 10 1 -0.17 0.23 -0.22 -0.05 -0.09 -0.33 0.03 -0.02 0.06 11 1 -0.17 -0.23 -0.22 -0.05 0.09 -0.33 -0.03 -0.02 -0.06 12 1 -0.02 0.00 0.05 0.18 0.04 -0.39 -0.01 0.00 0.00 13 1 0.24 -0.20 -0.10 0.20 0.03 -0.19 0.04 -0.02 -0.02 14 1 0.24 0.20 -0.10 0.20 -0.02 -0.19 -0.04 -0.02 0.02 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.05 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 17 6 -0.05 0.00 0.04 0.00 0.00 0.00 0.00 0.14 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.04 0.03 19 1 0.02 0.01 -0.01 0.01 0.00 0.01 -0.12 -0.15 0.10 20 1 0.02 -0.01 -0.01 0.01 0.00 0.01 0.12 -0.15 -0.10 21 1 0.15 0.00 -0.48 0.00 0.00 0.01 0.00 -0.66 0.00 22 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.04 -0.03 23 1 0.50 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1307.2817 1348.8139 1407.2528 Red. masses -- 1.3111 1.8556 3.2431 Frc consts -- 1.3201 1.9890 3.7841 IR Inten -- 0.0187 19.4193 4.0539 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.01 0.03 0.01 0.01 0.27 -0.02 2 6 -0.03 -0.06 0.02 0.01 0.03 -0.01 0.01 -0.27 -0.02 3 6 -0.04 0.02 0.07 0.03 -0.05 -0.06 -0.09 0.04 0.11 4 6 0.01 0.04 0.00 -0.04 0.11 0.13 0.02 0.00 -0.03 5 6 -0.01 0.04 0.00 0.04 0.11 -0.13 0.02 0.00 -0.03 6 6 0.04 0.02 -0.07 -0.03 -0.05 0.06 -0.09 -0.04 0.11 7 1 -0.19 0.42 0.15 0.10 -0.21 -0.07 0.21 -0.22 -0.16 8 1 0.19 0.42 -0.14 -0.10 -0.21 0.07 0.21 0.22 -0.16 9 1 0.22 0.00 -0.35 -0.02 -0.03 -0.01 0.32 -0.02 -0.39 10 1 0.03 -0.16 -0.14 0.10 -0.42 -0.17 0.02 -0.08 -0.09 11 1 -0.03 -0.16 0.14 -0.10 -0.43 0.17 0.02 0.08 -0.09 12 1 -0.22 0.00 0.35 0.02 -0.03 0.01 0.32 0.03 -0.39 13 1 -0.04 -0.16 0.11 -0.02 -0.38 0.18 0.01 0.03 -0.02 14 1 0.04 -0.16 -0.11 0.02 -0.38 -0.19 0.01 -0.03 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.08 0.02 -0.01 20 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.08 -0.02 -0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1501.7967 1612.4274 1670.4291 Red. masses -- 6.2585 8.3654 8.5462 Frc consts -- 8.3165 12.8143 14.0501 IR Inten -- 24.9767 7.6899 6.3717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.10 0.18 -0.25 -0.16 -0.26 0.20 0.25 2 6 -0.11 -0.06 0.10 0.17 0.25 -0.16 0.26 0.20 -0.25 3 6 0.09 0.09 -0.20 -0.18 -0.14 0.23 -0.25 -0.16 0.29 4 6 0.00 -0.01 0.04 0.01 0.01 -0.03 0.02 0.01 -0.05 5 6 0.00 0.01 0.04 0.01 -0.01 -0.03 -0.02 0.01 0.05 6 6 0.09 -0.09 -0.20 -0.19 0.14 0.23 0.25 -0.16 -0.29 7 1 -0.08 0.09 0.14 0.07 -0.06 -0.14 0.03 -0.29 0.03 8 1 -0.08 -0.09 0.14 0.07 0.06 -0.14 -0.03 -0.29 -0.03 9 1 0.04 0.07 0.15 -0.01 -0.12 0.00 0.02 -0.17 -0.08 10 1 0.00 0.10 0.12 -0.01 -0.11 -0.13 -0.02 -0.09 -0.14 11 1 0.00 -0.11 0.11 -0.01 0.11 -0.13 0.02 -0.09 0.14 12 1 0.04 -0.07 0.15 -0.01 0.13 0.00 -0.02 -0.17 0.08 13 1 -0.06 -0.13 0.12 0.05 0.10 -0.08 -0.05 -0.05 0.04 14 1 -0.07 0.13 0.12 0.05 -0.10 -0.08 0.05 -0.05 -0.05 15 6 0.07 0.39 0.01 -0.01 0.33 -0.01 -0.01 0.00 0.00 16 6 0.07 -0.39 0.01 -0.01 -0.33 -0.01 0.01 0.00 0.00 17 6 0.02 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 18 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.33 0.15 0.08 -0.16 0.11 0.18 -0.01 -0.01 0.01 20 1 -0.33 -0.15 0.08 -0.16 -0.11 0.18 0.01 -0.01 -0.01 21 1 0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 22 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2649.6818 2656.8846 2671.9705 Red. masses -- 1.0784 1.0957 1.0894 Frc consts -- 4.4610 4.5569 4.5826 IR Inten -- 0.2671 27.0202 81.5546 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 0.00 0.00 4 6 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.05 0.00 0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.43 0.18 -0.15 -0.02 -0.01 0.01 0.43 0.18 -0.15 11 1 -0.43 0.17 0.15 -0.02 0.01 0.01 0.43 -0.18 -0.15 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.30 -0.17 -0.37 0.00 0.00 -0.01 0.29 0.18 0.37 14 1 0.30 -0.18 0.37 -0.01 0.00 -0.01 0.29 -0.18 0.37 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.66 0.00 0.19 0.04 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.03 0.00 0.72 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2696.8617 2731.8308 2733.2498 Red. masses -- 1.0401 1.0531 1.0460 Frc consts -- 4.4572 4.6306 4.6039 IR Inten -- 28.4413 7.8923 40.8337 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 0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 5 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 9 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.13 -0.01 10 1 -0.01 0.00 0.00 0.46 0.17 -0.12 0.44 0.16 -0.12 11 1 -0.01 0.00 0.00 -0.44 0.16 0.12 0.46 -0.17 -0.12 12 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.14 -0.01 13 1 -0.01 -0.01 -0.02 0.30 0.15 0.33 -0.31 -0.15 -0.35 14 1 -0.01 0.01 -0.02 -0.31 0.16 -0.35 -0.30 0.15 -0.33 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.68 0.00 0.24 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 0.00 -0.68 0.00 0.00 0.00 0.00 0.00 0.02 58 59 60 A A A Frequencies -- 2738.1271 2742.1909 2752.3149 Red. masses -- 1.0698 1.0702 1.0756 Frc consts -- 4.7256 4.7416 4.8007 IR Inten -- 56.3933 36.9106 188.8249 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 7 1 -0.09 -0.08 0.11 0.08 0.08 -0.11 0.03 0.03 -0.04 8 1 0.09 -0.08 -0.11 0.09 -0.08 -0.11 -0.03 0.03 0.04 9 1 0.11 0.64 0.06 0.11 0.66 0.06 -0.02 -0.13 -0.01 10 1 0.09 0.03 -0.03 0.10 0.04 -0.03 -0.01 0.00 0.00 11 1 -0.10 0.04 0.03 0.10 -0.03 -0.03 0.01 0.00 0.00 12 1 -0.11 0.66 -0.05 0.11 -0.64 0.05 0.02 -0.13 0.01 13 1 0.06 0.03 0.06 -0.05 -0.02 -0.06 0.00 0.00 0.00 14 1 -0.05 0.02 -0.06 -0.05 0.02 -0.06 0.00 0.00 0.00 15 6 0.00 0.01 0.01 0.00 0.01 0.00 -0.02 0.04 0.03 16 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 0.04 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.05 -0.10 -0.09 0.03 -0.07 -0.06 0.22 -0.47 -0.44 20 1 -0.05 -0.10 0.09 0.03 0.06 -0.06 -0.23 -0.49 0.45 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2758.8587 2760.0155 2770.7320 Red. masses -- 1.0851 1.0706 1.0785 Frc consts -- 4.8660 4.8050 4.8781 IR Inten -- 56.0481 63.6053 158.0728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 2 6 -0.01 0.01 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.12 0.11 -0.15 -0.36 -0.33 0.47 -0.35 -0.32 0.45 8 1 0.12 -0.11 -0.15 0.37 -0.33 -0.48 -0.35 0.31 0.45 9 1 0.01 0.04 0.00 -0.03 -0.17 -0.01 0.03 0.17 0.02 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 12 1 0.01 -0.04 0.00 0.03 -0.17 0.01 0.03 -0.17 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.02 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.02 15 6 0.02 -0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 16 6 0.02 0.04 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.22 0.47 0.44 0.01 -0.02 -0.02 -0.07 0.14 0.13 20 1 -0.21 -0.45 0.42 -0.01 -0.01 0.01 -0.06 -0.14 0.13 21 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 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 -- 949.774571655.685861781.16045 X 0.99982 0.00000 -0.01910 Y -0.00001 1.00000 -0.00078 Z 0.01910 0.00078 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05231 0.04863 Rotational constants (GHZ): 1.90018 1.09003 1.01324 1 imaginary frequencies ignored. Zero-point vibrational energy 470691.8 (Joules/Mol) 112.49804 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.22 232.57 262.75 278.96 307.32 (Kelvin) 325.31 332.95 506.24 663.13 744.27 803.93 811.76 998.65 1108.99 1121.63 1147.45 1183.62 1238.56 1269.31 1323.86 1365.87 1377.51 1410.09 1420.71 1435.94 1459.08 1477.49 1506.30 1513.74 1522.07 1572.29 1589.14 1643.95 1646.24 1681.40 1687.03 1713.75 1720.78 1737.21 1829.78 1846.03 1852.54 1857.74 1872.56 1880.88 1940.64 2024.72 2160.75 2319.92 2403.37 3812.30 3822.66 3844.36 3880.18 3930.49 3932.53 3939.55 3945.40 3959.96 3969.38 3971.04 3986.46 Zero-point correction= 0.179277 (Hartree/Particle) Thermal correction to Energy= 0.188702 Thermal correction to Enthalpy= 0.189647 Thermal correction to Gibbs Free Energy= 0.144883 Sum of electronic and zero-point Energies= 0.170894 Sum of electronic and thermal Energies= 0.180319 Sum of electronic and thermal Enthalpies= 0.181263 Sum of electronic and thermal Free Energies= 0.136499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.413 37.498 94.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.417 Vibrational 116.635 31.537 23.829 Vibration 1 0.598 1.970 4.223 Vibration 2 0.622 1.889 2.530 Vibration 3 0.630 1.863 2.301 Vibration 4 0.635 1.848 2.190 Vibration 5 0.644 1.820 2.013 Vibration 6 0.650 1.801 1.910 Vibration 7 0.653 1.793 1.868 Vibration 8 0.728 1.571 1.158 Vibration 9 0.819 1.337 0.763 Vibration 10 0.872 1.212 0.616 Vibration 11 0.914 1.121 0.526 Vibration 12 0.920 1.109 0.516 Q Log10(Q) Ln(Q) Total Bot 0.228434D-66 -66.641240 -153.447125 Total V=0 0.661147D+16 15.820298 36.427583 Vib (Bot) 0.517230D-80 -80.286316 -184.866075 Vib (Bot) 1 0.305332D+01 0.484773 1.116230 Vib (Bot) 2 0.125003D+01 0.096919 0.223164 Vib (Bot) 3 0.109883D+01 0.040931 0.094247 Vib (Bot) 4 0.103077D+01 0.013162 0.030306 Vib (Bot) 5 0.928492D+00 -0.032222 -0.074193 Vib (Bot) 6 0.872575D+00 -0.059197 -0.136306 Vib (Bot) 7 0.850600D+00 -0.070275 -0.161814 Vib (Bot) 8 0.523727D+00 -0.280895 -0.646785 Vib (Bot) 9 0.368758D+00 -0.433258 -0.997614 Vib (Bot) 10 0.312811D+00 -0.504718 -1.162155 Vib (Bot) 11 0.278492D+00 -0.555188 -1.278367 Vib (Bot) 12 0.274342D+00 -0.561707 -1.293379 Vib (V=0) 0.149700D+03 2.175222 5.008633 Vib (V=0) 1 0.359399D+01 0.555577 1.279263 Vib (V=0) 2 0.184631D+01 0.266306 0.613192 Vib (V=0) 3 0.170724D+01 0.232295 0.534878 Vib (V=0) 4 0.164564D+01 0.216334 0.498128 Vib (V=0) 5 0.155456D+01 0.191608 0.441193 Vib (V=0) 6 0.150568D+01 0.177732 0.409243 Vib (V=0) 7 0.148667D+01 0.172215 0.396539 Vib (V=0) 8 0.122408D+01 0.087809 0.202188 Vib (V=0) 9 0.112127D+01 0.049712 0.114466 Vib (V=0) 10 0.108979D+01 0.037342 0.085984 Vib (V=0) 11 0.107233D+01 0.030327 0.069831 Vib (V=0) 12 0.107032D+01 0.029513 0.067957 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.599097D+06 5.777497 13.303179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011495 -0.000051808 -0.000017785 2 6 0.000032530 0.000065700 0.000009573 3 6 -0.001267938 0.006178130 0.019164175 4 6 0.000031544 -0.000012937 -0.000046440 5 6 0.000041187 0.000019367 -0.000047518 6 6 -0.001227418 -0.006167198 0.019347500 7 1 -0.000003559 0.000011993 0.000001240 8 1 0.000000403 -0.000011341 -0.000003942 9 1 0.000009716 0.000009718 -0.000001304 10 1 -0.000016452 0.000006755 0.000011996 11 1 -0.000020327 -0.000012396 0.000016922 12 1 0.000011816 -0.000014190 -0.000002224 13 1 -0.000001102 -0.000001242 0.000009441 14 1 -0.000002623 0.000000082 0.000003542 15 6 0.001261938 -0.006225484 -0.019175523 16 6 0.001220852 0.006200432 -0.019352093 17 6 0.000001316 -0.000008990 0.000044476 18 8 -0.000014248 -0.000039955 0.000028786 19 1 -0.000006960 -0.000003284 0.000000234 20 1 -0.000004488 0.000002187 0.000004882 21 1 -0.000009104 -0.000000425 0.000001615 22 8 -0.000009311 0.000045504 0.000024187 23 1 -0.000039265 0.000009383 -0.000021743 ------------------------------------------------------------------- Cartesian Forces: Max 0.019352093 RMS 0.004880346 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018170727 RMS 0.002071427 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 --- 0.00091 0.00129 0.00182 0.00378 0.01062 Eigenvalues --- 0.01086 0.01232 0.01233 0.01462 0.01858 Eigenvalues --- 0.01867 0.02233 0.02403 0.02486 0.02624 Eigenvalues --- 0.02854 0.02876 0.03251 0.03299 0.03532 Eigenvalues --- 0.04094 0.04263 0.04536 0.04720 0.05016 Eigenvalues --- 0.06156 0.07158 0.07520 0.08921 0.09785 Eigenvalues --- 0.09871 0.10526 0.10632 0.11413 0.12189 Eigenvalues --- 0.13875 0.14808 0.15228 0.17664 0.21205 Eigenvalues --- 0.21491 0.23656 0.24298 0.24562 0.25008 Eigenvalues --- 0.26155 0.26400 0.26549 0.26737 0.27616 Eigenvalues --- 0.28060 0.28137 0.28948 0.30713 0.35829 Eigenvalues --- 0.37480 0.39027 0.41315 0.55566 0.56844 Eigenvalues --- 0.643701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 76.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049604 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70349 0.00015 0.00000 0.00016 0.00016 2.70365 R2 2.58785 0.00004 0.00000 -0.00010 -0.00010 2.58775 R3 2.05114 0.00000 0.00000 -0.00002 -0.00002 2.05111 R4 2.58754 0.00002 0.00000 -0.00013 -0.00013 2.58741 R5 2.05121 -0.00001 0.00000 -0.00002 -0.00002 2.05119 R6 2.84601 -0.00021 0.00000 0.00007 0.00007 2.84608 R7 2.06068 0.00001 0.00000 0.00005 0.00005 2.06073 R8 4.17567 0.01806 0.00000 0.00000 0.00000 4.17567 R9 2.91062 0.00040 0.00000 -0.00006 -0.00006 2.91056 R10 2.09541 0.00120 0.00000 -0.00011 -0.00011 2.09530 R11 2.09914 0.00000 0.00000 0.00005 0.00005 2.09920 R12 2.84626 -0.00022 0.00000 0.00008 0.00008 2.84635 R13 2.09534 0.00121 0.00000 -0.00009 -0.00009 2.09525 R14 2.09913 0.00001 0.00000 0.00006 0.00006 2.09920 R15 2.06080 0.00001 0.00000 0.00006 0.00006 2.06086 R16 4.16635 0.01817 0.00000 0.00000 0.00000 4.16635 R17 4.45262 0.00247 0.00000 -0.00120 -0.00120 4.45142 R18 4.34111 -0.00002 0.00000 -0.00420 -0.00420 4.33691 R19 4.45448 0.00250 0.00000 -0.00222 -0.00222 4.45226 R20 4.33386 0.00000 0.00000 0.00061 0.00061 4.33447 R21 2.60357 -0.00042 0.00000 -0.00006 -0.00006 2.60351 R22 2.66899 -0.00062 0.00000 -0.00014 -0.00014 2.66885 R23 2.02490 0.00000 0.00000 0.00001 0.00001 2.02491 R24 2.02517 0.00000 0.00000 0.00000 0.00000 2.02517 R25 2.66946 -0.00062 0.00000 -0.00006 -0.00006 2.66940 R26 2.74722 -0.00055 0.00000 -0.00003 -0.00003 2.74719 R27 2.07527 0.00000 0.00000 0.00001 0.00001 2.07528 R28 2.74709 -0.00057 0.00000 -0.00007 -0.00007 2.74702 R29 2.07377 -0.00153 0.00000 -0.00016 -0.00016 2.07361 A1 2.06428 0.00006 0.00000 0.00000 0.00000 2.06428 A2 2.07551 -0.00004 0.00000 -0.00015 -0.00015 2.07536 A3 2.12761 -0.00002 0.00000 0.00017 0.00017 2.12778 A4 2.06458 0.00007 0.00000 -0.00002 -0.00002 2.06457 A5 2.07536 -0.00004 0.00000 -0.00015 -0.00015 2.07522 A6 2.12758 -0.00003 0.00000 0.00013 0.00013 2.12771 A7 2.11939 -0.00010 0.00000 0.00008 0.00008 2.11947 A8 2.11626 0.00005 0.00000 0.00010 0.00010 2.11636 A9 1.99900 0.00005 0.00000 -0.00014 -0.00014 1.99885 A10 1.97621 0.00004 0.00000 0.00002 0.00002 1.97623 A11 1.92079 0.00144 0.00000 0.00002 0.00002 1.92081 A12 1.87674 -0.00088 0.00000 -0.00014 -0.00014 1.87660 A13 1.92948 -0.00078 0.00000 0.00027 0.00027 1.92976 A14 1.91114 0.00046 0.00000 -0.00010 -0.00010 1.91104 A15 1.84400 -0.00031 0.00000 -0.00010 -0.00010 1.84390 A16 1.97624 0.00005 0.00000 -0.00001 -0.00001 1.97623 A17 1.92947 -0.00079 0.00000 0.00036 0.00036 1.92983 A18 1.91114 0.00046 0.00000 -0.00009 -0.00009 1.91105 A19 1.92097 0.00144 0.00000 -0.00011 -0.00012 1.92085 A20 1.87653 -0.00089 0.00000 -0.00010 -0.00010 1.87643 A21 1.84401 -0.00030 0.00000 -0.00005 -0.00005 1.84396 A22 2.11872 -0.00011 0.00000 0.00008 0.00008 2.11880 A23 2.11616 0.00006 0.00000 0.00010 0.00010 2.11626 A24 1.99882 0.00005 0.00000 -0.00014 -0.00014 1.99868 A25 1.91196 0.00211 0.00000 -0.00012 -0.00012 1.91184 A26 2.17047 0.00141 0.00000 0.00038 0.00038 2.17085 A27 0.92809 -0.00068 0.00000 0.00051 0.00051 0.92859 A28 1.91045 0.00211 0.00000 -0.00005 -0.00005 1.91040 A29 2.17260 0.00142 0.00000 -0.00139 -0.00139 2.17121 A30 0.92860 -0.00069 0.00000 0.00019 0.00019 0.92878 A31 1.91468 0.00006 0.00000 0.00006 0.00006 1.91473 A32 2.34650 0.00016 0.00000 -0.00011 -0.00011 2.34639 A33 1.94449 -0.00008 0.00000 0.00018 0.00018 1.94467 A34 2.34538 0.00016 0.00000 0.00000 0.00000 2.34538 A35 1.91437 0.00007 0.00000 -0.00003 -0.00003 1.91434 A36 1.94398 -0.00009 0.00000 0.00015 0.00015 1.94413 A37 1.89034 0.00002 0.00000 -0.00003 -0.00003 1.89030 A38 1.85895 0.00025 0.00000 0.00001 0.00001 1.85896 A39 1.89713 0.00008 0.00000 -0.00015 -0.00015 1.89698 A40 1.89040 0.00002 0.00000 -0.00005 -0.00005 1.89035 A41 2.02329 -0.00040 0.00000 0.00012 0.00012 2.02340 A42 1.89706 0.00008 0.00000 0.00010 0.00010 1.89716 A43 1.58778 0.00129 0.00000 0.00051 0.00051 1.58829 A44 1.54852 -0.00043 0.00000 -0.00091 -0.00091 1.54761 A45 1.86830 -0.00018 0.00000 -0.00003 -0.00003 1.86827 A46 1.58748 0.00130 0.00000 0.00060 0.00060 1.58808 A47 1.54601 -0.00042 0.00000 0.00070 0.00070 1.54671 A48 1.86831 -0.00019 0.00000 0.00000 0.00000 1.86830 A49 1.05900 -0.00049 0.00000 0.00078 0.00078 1.05978 A50 1.77676 0.00100 0.00000 0.00046 0.00046 1.77722 A51 1.77810 0.00100 0.00000 -0.00044 -0.00044 1.77766 D1 -0.00092 0.00000 0.00000 0.00027 0.00027 -0.00065 D2 2.95513 0.00002 0.00000 0.00010 0.00010 2.95522 D3 -2.95625 -0.00002 0.00000 0.00015 0.00015 -2.95609 D4 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D5 0.54937 -0.00004 0.00000 -0.00029 -0.00029 0.54908 D6 -2.94323 -0.00002 0.00000 -0.00017 -0.00017 -2.94340 D7 -2.78435 -0.00002 0.00000 -0.00021 -0.00021 -2.78455 D8 0.00624 0.00000 0.00000 -0.00008 -0.00008 0.00616 D9 -0.54723 0.00003 0.00000 0.00001 0.00000 -0.54723 D10 2.94205 0.00003 0.00000 -0.00008 -0.00008 2.94197 D11 2.78575 0.00001 0.00000 0.00022 0.00022 2.78597 D12 -0.00815 0.00001 0.00000 0.00013 0.00013 -0.00802 D13 0.52159 -0.00004 0.00000 -0.00025 -0.00025 0.52134 D14 2.69080 0.00008 0.00000 0.00014 0.00014 2.69093 D15 -1.59198 -0.00004 0.00000 -0.00004 -0.00004 -1.59203 D16 -2.94594 -0.00003 0.00000 -0.00013 -0.00013 -2.94606 D17 -0.77673 0.00008 0.00000 0.00026 0.00026 -0.77647 D18 1.22368 -0.00003 0.00000 0.00008 0.00008 1.22376 D19 0.00153 -0.00001 0.00000 0.00023 0.00023 0.00176 D20 2.16624 0.00132 0.00000 0.00034 0.00034 2.16658 D21 -2.09226 0.00077 0.00000 0.00043 0.00043 -2.09183 D22 -2.16294 -0.00133 0.00000 -0.00002 -0.00002 -2.16296 D23 0.00177 -0.00001 0.00000 0.00009 0.00009 0.00186 D24 2.02645 -0.00056 0.00000 0.00018 0.00018 2.02663 D25 2.09557 -0.00077 0.00000 -0.00001 -0.00001 2.09557 D26 -2.02290 0.00055 0.00000 0.00011 0.00011 -2.02279 D27 0.00178 0.00000 0.00000 0.00020 0.00020 0.00197 D28 -0.75772 -0.00093 0.00000 0.00014 0.00014 -0.75758 D29 -1.77260 -0.00133 0.00000 -0.00040 -0.00040 -1.77300 D30 1.43826 -0.00040 0.00000 0.00038 0.00037 1.43863 D31 0.42338 -0.00080 0.00000 -0.00017 -0.00017 0.42321 D32 -2.77884 -0.00044 0.00000 0.00034 0.00034 -2.77850 D33 2.48946 -0.00084 0.00000 -0.00020 -0.00020 2.48926 D34 -0.52447 0.00005 0.00000 0.00002 0.00002 -0.52445 D35 2.94615 0.00003 0.00000 -0.00014 -0.00014 2.94601 D36 -2.69382 -0.00005 0.00000 -0.00035 -0.00035 -2.69417 D37 0.77680 -0.00007 0.00000 -0.00051 -0.00051 0.77629 D38 1.58897 0.00005 0.00000 -0.00017 -0.00017 1.58880 D39 -1.22360 0.00003 0.00000 -0.00033 -0.00033 -1.22393 D40 -1.44233 0.00041 0.00000 0.00086 0.00086 -1.44147 D41 -0.42774 0.00081 0.00000 0.00108 0.00108 -0.42666 D42 0.75380 0.00096 0.00000 0.00102 0.00102 0.75482 D43 1.76839 0.00135 0.00000 0.00123 0.00123 1.76962 D44 2.77478 0.00045 0.00000 0.00081 0.00081 2.77559 D45 -2.49381 0.00084 0.00000 0.00103 0.00103 -2.49279 D46 0.03840 -0.00068 0.00000 -0.00051 -0.00051 0.03789 D47 -1.82962 -0.00047 0.00000 -0.00046 -0.00046 -1.83008 D48 2.11250 -0.00031 0.00000 0.00005 0.00005 2.11255 D49 0.24448 -0.00010 0.00000 0.00009 0.00009 0.24457 D50 -0.46335 0.00081 0.00000 0.00035 0.00035 -0.46299 D51 1.23157 0.00136 0.00000 -0.00029 -0.00029 1.23128 D52 -2.02857 -0.00067 0.00000 0.00046 0.00046 -2.02811 D53 -0.33365 -0.00012 0.00000 -0.00018 -0.00018 -0.33383 D54 -0.03538 0.00070 0.00000 -0.00123 -0.00123 -0.03661 D55 1.83263 0.00048 0.00000 -0.00123 -0.00123 1.83140 D56 -2.11314 0.00031 0.00000 0.00048 0.00048 -2.11265 D57 -0.24513 0.00010 0.00000 0.00048 0.00048 -0.24465 D58 0.46546 -0.00081 0.00000 -0.00091 -0.00091 0.46455 D59 -1.22720 -0.00135 0.00000 -0.00179 -0.00179 -1.22899 D60 2.02727 0.00066 0.00000 0.00021 0.00021 2.02748 D61 0.33461 0.00012 0.00000 -0.00067 -0.00067 0.33394 D62 -2.67320 -0.00038 0.00000 -0.00015 -0.00015 -2.67335 D63 -0.00091 0.00001 0.00000 0.00021 0.00021 -0.00070 D64 0.00461 0.00000 0.00000 0.00026 0.00026 0.00487 D65 2.67690 0.00038 0.00000 0.00063 0.00063 2.67753 D66 -1.56292 0.00062 0.00000 0.00075 0.00075 -1.56217 D67 -0.01022 0.00057 0.00000 -0.00005 -0.00005 -0.01027 D68 1.92883 0.00028 0.00000 0.00051 0.00051 1.92933 D69 -2.80166 0.00023 0.00000 -0.00029 -0.00029 -2.80195 D70 1.56164 -0.00063 0.00000 0.00063 0.00063 1.56227 D71 0.01166 -0.00058 0.00000 -0.00029 -0.00029 0.01137 D72 -1.93446 -0.00028 0.00000 0.00087 0.00087 -1.93359 D73 2.79874 -0.00023 0.00000 -0.00005 -0.00005 2.79870 D74 -2.65449 0.00049 0.00000 0.00006 0.00006 -2.65442 D75 2.04697 -0.00074 0.00000 -0.00019 -0.00019 2.04677 D76 1.59868 0.00033 0.00000 0.00013 0.00013 1.59881 D77 0.01695 -0.00090 0.00000 -0.00013 -0.00013 0.01682 D78 -0.44249 0.00006 0.00000 0.00009 0.00009 -0.44240 D79 -2.02422 -0.00117 0.00000 -0.00017 -0.00017 -2.02439 D80 -1.59812 -0.00033 0.00000 -0.00060 -0.00060 -1.59872 D81 -0.01748 0.00091 0.00000 0.00025 0.00025 -0.01723 D82 2.65509 -0.00049 0.00000 -0.00054 -0.00054 2.65455 D83 -2.04745 0.00074 0.00000 0.00031 0.00031 -2.04715 D84 0.44310 -0.00006 0.00000 -0.00072 -0.00072 0.44238 D85 2.02374 0.00117 0.00000 0.00012 0.00012 2.02387 D86 0.46516 0.00032 0.00000 0.00030 0.00030 0.46545 D87 1.54969 0.00006 0.00000 0.00111 0.00111 1.55080 D88 2.59841 0.00013 0.00000 0.00021 0.00021 2.59863 D89 -2.60024 -0.00013 0.00000 0.00102 0.00102 -2.59922 D90 -1.55150 -0.00006 0.00000 0.00031 0.00032 -1.55118 D91 -0.46696 -0.00031 0.00000 0.00112 0.00112 -0.46584 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002462 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.027029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C9H12O2|GCF14|02-Mar-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-3.1333948369,-0.8049126729,0.2239178718|C,-3. 1368588625,0.62570765,0.2223939359|C,-1.9580860852,1.2772823204,-0.024 2570157|C,-0.6340466692,0.6868638168,0.3837760673|C,-0.6305543809,-0.8 533665973,0.3859248647|C,-1.9513765997,-1.4510120412,-0.0225097441|H,- 4.082008694,-1.3320455964,0.2435674145|H,-4.0881301299,1.1481639018,0. 24073962|H,-1.9346490877,2.3498569292,-0.2195790974|H,0.1734031929,1.0 770384207,-0.2683907328|H,0.1797900366,-1.2416653817,-0.2637026723|H,- 1.9226019603,-2.5241125267,-0.2145602751|H,-0.3983330226,-1.2222145285 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 16:08:41 2017.