Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124618/Gau-16313.inp" -scrdir="/scratch/webmo-13362/124618/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16314. 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: EM64L-G09RevD.01 24-Apr-2013 26-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- 8. 1,3-Dimethyl-2-propoxybenzene -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 O 3 B14 4 A13 5 D12 0 C 15 B15 3 A14 4 D13 0 C 16 B16 15 A15 3 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 18 B19 17 A18 16 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 17 B22 16 A21 15 D20 0 H 16 B23 17 A22 18 D21 0 H 16 B24 17 A23 18 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.50654 B2 1.40465 B3 1.40366 B4 1.39808 B5 1.3942 B6 1.39892 B7 1.08724 B8 1.08553 B9 1.08702 B10 1.50522 B11 1.09331 B12 1.09188 B13 1.09098 B14 1.38536 B15 1.43762 B16 1.51785 B17 1.52697 B18 1.09127 B19 1.09314 B20 1.09295 B21 1.09453 B22 1.09317 B23 1.09282 B24 1.09566 B25 1.09203 B26 1.09414 B27 1.09142 A1 121.52501 A2 121.81877 A3 118.20696 A4 121.06648 A5 118.07513 A6 118.88009 A7 120.2017 A8 119.98307 A9 120.93713 A10 111.34287 A11 110.18391 A12 111.01707 A13 118.17545 A14 113.49482 A15 113.18473 A16 110.71906 A17 111.19415 A18 111.07221 A19 110.9798 A20 109.07647 A21 108.96999 A22 110.59392 A23 109.78885 A24 109.9681 A25 111.88143 A26 110.84219 D1 -174.49534 D2 -2.67458 D3 0.28358 D4 3.063 D5 -179.70942 D6 179.99404 D7 -177.96881 D8 -178.89138 D9 -99.9207 D10 19.75795 D11 140.48851 D12 -178.34018 D13 -109.21425 D14 71.33193 D15 -179.68869 D16 -179.42306 D17 -59.39197 D18 60.59498 D19 -58.40704 D20 58.7032 D21 62.86576 D22 -56.41288 D23 146.39417 D24 -94.31197 D25 26.3392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 estimate D2E/DX2 ! ! R2 R(1,26) 1.092 estimate D2E/DX2 ! ! R3 R(1,27) 1.0941 estimate D2E/DX2 ! ! R4 R(1,28) 1.0914 estimate D2E/DX2 ! ! R5 R(2,3) 1.4047 estimate D2E/DX2 ! ! R6 R(2,7) 1.3989 estimate D2E/DX2 ! ! R7 R(3,4) 1.4037 estimate D2E/DX2 ! ! R8 R(3,15) 1.3854 estimate D2E/DX2 ! ! R9 R(4,5) 1.3981 estimate D2E/DX2 ! ! R10 R(4,11) 1.5052 estimate D2E/DX2 ! ! R11 R(5,6) 1.3942 estimate D2E/DX2 ! ! R12 R(5,10) 1.087 estimate D2E/DX2 ! ! R13 R(6,7) 1.3934 estimate D2E/DX2 ! ! R14 R(6,9) 1.0855 estimate D2E/DX2 ! ! R15 R(7,8) 1.0872 estimate D2E/DX2 ! ! R16 R(11,12) 1.0933 estimate D2E/DX2 ! ! R17 R(11,13) 1.0919 estimate D2E/DX2 ! ! R18 R(11,14) 1.091 estimate D2E/DX2 ! ! R19 R(15,16) 1.4376 estimate D2E/DX2 ! ! R20 R(16,17) 1.5178 estimate D2E/DX2 ! ! R21 R(16,24) 1.0928 estimate D2E/DX2 ! ! R22 R(16,25) 1.0957 estimate D2E/DX2 ! ! R23 R(17,18) 1.527 estimate D2E/DX2 ! ! R24 R(17,22) 1.0945 estimate D2E/DX2 ! ! R25 R(17,23) 1.0932 estimate D2E/DX2 ! ! R26 R(18,19) 1.0913 estimate D2E/DX2 ! ! R27 R(18,20) 1.0931 estimate D2E/DX2 ! ! R28 R(18,21) 1.093 estimate D2E/DX2 ! ! A1 A(2,1,26) 109.9681 estimate D2E/DX2 ! ! A2 A(2,1,27) 111.8814 estimate D2E/DX2 ! ! A3 A(2,1,28) 110.8422 estimate D2E/DX2 ! ! A4 A(26,1,27) 107.4259 estimate D2E/DX2 ! ! A5 A(26,1,28) 108.5672 estimate D2E/DX2 ! ! A6 A(27,1,28) 108.0306 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.525 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.3545 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.0751 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.8188 estimate D2E/DX2 ! ! A11 A(2,3,15) 119.8641 estimate D2E/DX2 ! ! A12 A(4,3,15) 118.1754 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.207 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.8507 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.9371 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.0665 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.9492 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.9831 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6002 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.2017 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.178 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.154 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.8801 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.9518 estimate D2E/DX2 ! ! A25 A(4,11,12) 111.3429 estimate D2E/DX2 ! ! A26 A(4,11,13) 110.1839 estimate D2E/DX2 ! ! A27 A(4,11,14) 111.0171 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.8955 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.3862 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.9031 estimate D2E/DX2 ! ! A31 A(3,15,16) 113.4948 estimate D2E/DX2 ! ! A32 A(15,16,17) 113.1847 estimate D2E/DX2 ! ! A33 A(15,16,24) 104.959 estimate D2E/DX2 ! ! A34 A(15,16,25) 109.9553 estimate D2E/DX2 ! ! A35 A(17,16,24) 110.5939 estimate D2E/DX2 ! ! A36 A(17,16,25) 109.7889 estimate D2E/DX2 ! ! A37 A(24,16,25) 108.1609 estimate D2E/DX2 ! ! A38 A(16,17,18) 110.7191 estimate D2E/DX2 ! ! A39 A(16,17,22) 109.0765 estimate D2E/DX2 ! ! A40 A(16,17,23) 108.97 estimate D2E/DX2 ! ! A41 A(18,17,22) 110.082 estimate D2E/DX2 ! ! A42 A(18,17,23) 110.4005 estimate D2E/DX2 ! ! A43 A(22,17,23) 107.5203 estimate D2E/DX2 ! ! A44 A(17,18,19) 111.1942 estimate D2E/DX2 ! ! A45 A(17,18,20) 111.0722 estimate D2E/DX2 ! ! A46 A(17,18,21) 110.9798 estimate D2E/DX2 ! ! A47 A(19,18,20) 107.784 estimate D2E/DX2 ! ! A48 A(19,18,21) 107.7941 estimate D2E/DX2 ! ! A49 A(20,18,21) 107.8624 estimate D2E/DX2 ! ! D1 D(26,1,2,3) 146.3942 estimate D2E/DX2 ! ! D2 D(26,1,2,7) -31.1092 estimate D2E/DX2 ! ! D3 D(27,1,2,3) -94.312 estimate D2E/DX2 ! ! D4 D(27,1,2,7) 88.1847 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 26.3392 estimate D2E/DX2 ! ! D6 D(28,1,2,7) -151.1642 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -174.4953 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 1.0987 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 3.063 estimate D2E/DX2 ! ! D10 D(7,2,3,15) 178.657 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 176.5098 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -2.1213 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -1.0783 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.7094 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -2.6746 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 176.5011 estimate D2E/DX2 ! ! D17 D(15,3,4,5) -178.3402 estimate D2E/DX2 ! ! D18 D(15,3,4,11) 0.8355 estimate D2E/DX2 ! ! D19 D(2,3,15,16) 75.0326 estimate D2E/DX2 ! ! D20 D(4,3,15,16) -109.2142 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.2836 estimate D2E/DX2 ! ! D22 D(3,4,5,10) 179.8799 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -178.8914 estimate D2E/DX2 ! ! D24 D(11,4,5,10) 0.7049 estimate D2E/DX2 ! ! D25 D(3,4,11,12) 80.9262 estimate D2E/DX2 ! ! D26 D(3,4,11,13) -159.3952 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -38.6646 estimate D2E/DX2 ! ! D28 D(5,4,11,12) -99.9207 estimate D2E/DX2 ! ! D29 D(5,4,11,13) 19.7579 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 140.4885 estimate D2E/DX2 ! ! D31 D(4,5,6,7) 1.6233 estimate D2E/DX2 ! ! D32 D(4,5,6,9) 179.994 estimate D2E/DX2 ! ! D33 D(10,5,6,7) -177.9688 estimate D2E/DX2 ! ! D34 D(10,5,6,9) 0.4019 estimate D2E/DX2 ! ! D35 D(5,6,7,2) -1.2134 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 177.4032 estimate D2E/DX2 ! ! D37 D(9,6,7,2) -179.5845 estimate D2E/DX2 ! ! D38 D(9,6,7,8) -0.9679 estimate D2E/DX2 ! ! D39 D(3,15,16,17) 71.3319 estimate D2E/DX2 ! ! D40 D(3,15,16,24) -167.9711 estimate D2E/DX2 ! ! D41 D(3,15,16,25) -51.852 estimate D2E/DX2 ! ! D42 D(15,16,17,18) -179.6887 estimate D2E/DX2 ! ! D43 D(15,16,17,22) -58.407 estimate D2E/DX2 ! ! D44 D(15,16,17,23) 58.7032 estimate D2E/DX2 ! ! D45 D(24,16,17,18) 62.8658 estimate D2E/DX2 ! ! D46 D(24,16,17,22) -175.8526 estimate D2E/DX2 ! ! D47 D(24,16,17,23) -58.7424 estimate D2E/DX2 ! ! D48 D(25,16,17,18) -56.4129 estimate D2E/DX2 ! ! D49 D(25,16,17,22) 64.8688 estimate D2E/DX2 ! ! D50 D(25,16,17,23) -178.021 estimate D2E/DX2 ! ! D51 D(16,17,18,19) -179.4231 estimate D2E/DX2 ! ! D52 D(16,17,18,20) -59.392 estimate D2E/DX2 ! ! D53 D(16,17,18,21) 60.595 estimate D2E/DX2 ! ! D54 D(22,17,18,19) 59.8909 estimate D2E/DX2 ! ! D55 D(22,17,18,20) 179.922 estimate D2E/DX2 ! ! D56 D(22,17,18,21) -60.091 estimate D2E/DX2 ! ! D57 D(23,17,18,19) -58.6605 estimate D2E/DX2 ! ! D58 D(23,17,18,20) 61.3706 estimate D2E/DX2 ! ! D59 D(23,17,18,21) -178.6425 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 146 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506544 3 6 0 1.197341 0.000000 2.240995 4 6 0 1.207413 -0.114413 3.639947 5 6 0 -0.019858 -0.173294 4.307005 6 6 0 -1.223384 -0.126003 3.604798 7 6 0 -1.206007 -0.052584 2.213489 8 1 0 -2.140553 -0.058059 1.657905 9 1 0 -2.168338 -0.172877 4.137008 10 1 0 -0.026134 -0.263936 5.390224 11 6 0 2.505080 -0.190596 4.398849 12 1 0 2.940428 0.801843 4.543278 13 1 0 2.339979 -0.631181 5.384158 14 1 0 3.238318 -0.793047 3.860651 15 8 0 2.413419 0.023035 1.577794 16 6 0 2.740677 1.309291 1.025333 17 6 0 3.101574 2.338686 2.080773 18 6 0 3.430807 3.682418 1.434523 19 1 0 3.701378 4.425913 2.186105 20 1 0 4.269642 3.589397 0.739783 21 1 0 2.574231 4.068406 0.876096 22 1 0 2.261474 2.450550 2.773382 23 1 0 3.956081 1.973060 2.656236 24 1 0 3.589847 1.123998 0.362890 25 1 0 1.907237 1.678073 0.417182 26 1 0 -0.854833 -0.568075 -0.372924 27 1 0 -0.076338 1.012437 -0.407770 28 1 0 0.914106 -0.452558 -0.388321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506544 0.000000 3 C 2.540804 1.404650 0.000000 4 C 3.836685 2.454047 1.403659 0.000000 5 C 4.310536 2.805888 2.404163 1.398080 0.000000 6 C 3.808820 2.432121 2.781320 2.431079 1.394205 7 C 2.521260 1.398924 2.404080 2.804141 2.409218 8 H 2.708134 2.146683 3.388938 3.891086 3.395344 9 H 4.674015 3.413344 3.866852 3.412651 2.155195 10 H 5.396745 3.892726 3.388834 2.146500 1.087023 11 C 5.065730 3.831081 2.530384 1.505216 2.526667 12 H 5.470872 4.302420 2.996967 2.158442 3.125702 13 H 5.904494 4.572721 3.403452 2.142901 2.634151 14 H 5.101005 4.081353 2.723563 2.152632 3.346496 15 O 2.883497 2.414581 1.385357 2.392869 3.661691 16 C 3.205754 3.075243 2.360924 3.348737 4.537398 17 C 4.406680 3.926697 3.020137 3.469376 4.583612 18 C 5.233402 5.033470 4.381663 4.921717 5.918172 19 H 6.169924 5.809536 5.085462 5.380342 6.284786 20 H 5.626801 5.630411 4.957463 5.613057 6.729244 21 H 4.893479 4.855518 4.506740 5.196445 6.040899 22 H 4.337177 3.567119 2.724153 2.905343 3.800137 23 H 5.157434 4.567858 3.417021 3.588928 4.810402 24 H 3.779161 3.931706 3.242643 4.236597 5.501725 25 H 2.574397 2.764089 2.578017 3.753528 4.719320 26 H 1.092026 2.141460 3.371454 4.534513 4.770196 27 H 1.094136 2.166900 3.108576 4.393384 4.861919 28 H 1.091418 2.151956 2.682971 4.053063 4.795453 6 7 8 9 10 6 C 0.000000 7 C 1.393353 0.000000 8 H 2.153185 1.087235 0.000000 9 H 1.085534 2.154177 2.481916 0.000000 10 H 2.154108 3.395352 4.294573 2.483522 0.000000 11 C 3.812629 4.308946 5.395577 4.680781 2.719420 12 H 4.367948 4.832275 5.906029 5.216763 3.263999 13 H 4.014833 4.791861 5.855647 4.700037 2.394451 14 H 4.518539 4.797234 5.858716 5.449120 3.643651 15 O 4.166209 3.675605 4.555399 5.251710 4.535239 16 C 4.942417 4.340822 5.108444 5.998147 5.402088 17 C 5.206016 4.928595 5.779542 6.189348 5.244870 18 C 6.393406 6.004754 6.714247 7.315541 6.570518 19 H 6.854627 6.643803 7.383303 7.707689 6.793777 20 H 7.223976 6.739330 7.432192 8.194109 7.411374 21 H 6.281779 5.749903 6.314121 7.149405 6.775576 22 H 4.412948 4.313072 5.187991 5.325888 4.410153 23 H 5.668570 5.562950 6.503157 6.656293 5.323239 24 H 5.936300 5.273450 5.992646 7.005893 6.346319 25 H 4.818336 3.989258 4.575823 5.820089 5.678069 26 H 4.019145 2.660561 2.457124 4.713912 5.830361 27 H 4.325790 3.046543 3.110299 5.141638 5.937035 28 H 4.540980 3.379982 3.697786 5.482544 5.857577 11 12 13 14 15 11 C 0.000000 12 H 1.093308 0.000000 13 H 1.091883 1.766685 0.000000 14 H 1.090982 1.760225 1.776031 0.000000 15 O 2.830617 3.111009 3.862875 2.560837 0.000000 16 C 3.699429 3.559964 4.788042 3.564618 1.437624 17 C 3.482319 2.907196 4.506938 3.604777 2.467546 18 C 4.964316 4.266443 5.949509 5.094402 3.800879 19 H 5.257330 4.389669 6.136380 5.500553 4.627550 20 H 5.548945 4.899371 6.565600 5.478071 4.106916 21 H 5.527537 4.924709 6.516411 5.743022 4.108925 22 H 3.110810 2.512319 4.039726 3.557710 2.710230 23 H 3.134247 2.442177 4.103098 3.101152 2.710246 24 H 4.381077 4.242779 5.464060 4.004119 2.017942 25 H 4.438807 4.342802 5.494613 4.442487 2.083840 26 H 5.848190 6.360010 6.584436 5.893017 3.851777 27 H 5.587002 5.801560 6.487411 5.697906 3.334707 28 H 5.051417 5.477241 5.948659 4.855065 2.517883 16 17 18 19 20 16 C 0.000000 17 C 1.517845 0.000000 18 C 2.505084 1.526973 0.000000 19 H 3.461744 2.174253 1.091269 0.000000 20 H 2.760100 2.174146 1.093143 1.764804 0.000000 21 H 2.768157 2.172848 1.092955 1.764765 1.767046 22 H 2.141911 1.094527 2.162725 2.514016 3.076562 23 H 2.139542 1.093171 2.165733 2.510456 2.526590 24 H 1.092819 2.159861 2.778346 3.773486 2.585026 25 H 1.095659 2.151833 2.715446 3.728090 3.055845 26 H 4.290375 5.488447 6.300815 7.228251 6.692005 27 H 3.174505 4.248636 4.777333 5.714118 5.181230 28 H 2.904977 4.321167 5.172482 6.180294 5.373047 21 22 23 24 25 21 H 0.000000 22 H 2.512960 0.000000 23 H 3.077155 1.764486 0.000000 24 H 3.156644 3.055288 2.472745 0.000000 25 H 2.523723 2.504772 3.049285 1.772321 0.000000 26 H 5.900465 5.359357 6.227204 4.812454 3.646708 27 H 4.244146 4.201579 5.154739 3.747969 2.249041 28 H 4.979346 4.498867 4.940299 3.195220 2.484901 26 27 28 26 H 0.000000 27 H 1.762183 0.000000 28 H 1.772774 1.768493 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660065 2.573545 -0.472707 2 6 0 -1.120609 1.191746 -0.087731 3 6 0 -0.423724 0.043903 -0.499860 4 6 0 -0.907775 -1.248180 -0.242031 5 6 0 -2.089141 -1.376505 0.494539 6 6 0 -2.774127 -0.253728 0.957111 7 6 0 -2.294274 1.018689 0.653586 8 1 0 -2.846676 1.898158 0.975248 9 1 0 -3.690284 -0.369661 1.527724 10 1 0 -2.475926 -2.371489 0.699533 11 6 0 -0.183873 -2.461498 -0.761165 12 1 0 0.663429 -2.723209 -0.121705 13 1 0 -0.859155 -3.319002 -0.790992 14 1 0 0.207129 -2.284474 -1.764171 15 8 0 0.727752 0.171564 -1.259478 16 6 0 1.869646 0.604631 -0.500996 17 6 0 2.401884 -0.461563 0.439114 18 6 0 3.606194 0.059245 1.220167 19 1 0 4.001514 -0.704916 1.891471 20 1 0 4.411937 0.360192 0.545503 21 1 0 3.334146 0.927473 1.825741 22 1 0 1.606384 -0.759234 1.129448 23 1 0 2.678548 -1.343711 -0.144233 24 1 0 2.621734 0.867847 -1.248883 25 1 0 1.620955 1.508554 0.066054 26 1 0 -1.522399 3.229431 -0.609511 27 1 0 -0.026509 3.021833 0.298511 28 1 0 -0.091652 2.547991 -1.404075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667346 0.7068528 0.5543259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 713.0201966292 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.88D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.70D-07 NBFU= 419 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -503.947767089 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.63501 -10.58913 -10.58662 -10.54753 -10.54577 Alpha occ. eigenvalues -- -10.53658 -10.53597 -10.53533 -10.53405 -10.53167 Alpha occ. eigenvalues -- -10.53004 -10.52698 -1.17006 -0.95800 -0.88939 Alpha occ. eigenvalues -- -0.88165 -0.84688 -0.79472 -0.76770 -0.75758 Alpha occ. eigenvalues -- -0.69274 -0.66213 -0.65396 -0.59174 -0.56278 Alpha occ. eigenvalues -- -0.55099 -0.54042 -0.51171 -0.49740 -0.48838 Alpha occ. eigenvalues -- -0.48055 -0.47800 -0.46778 -0.46565 -0.45191 Alpha occ. eigenvalues -- -0.43579 -0.42691 -0.42149 -0.40801 -0.40615 Alpha occ. eigenvalues -- -0.39961 -0.38359 -0.34478 -0.28948 -0.28243 Alpha virt. eigenvalues -- 0.01237 0.01811 0.02044 0.02280 0.02802 Alpha virt. eigenvalues -- 0.02958 0.03798 0.03914 0.04922 0.05131 Alpha virt. eigenvalues -- 0.05302 0.06444 0.06693 0.07642 0.08020 Alpha virt. eigenvalues -- 0.08229 0.08652 0.09143 0.10083 0.10418 Alpha virt. eigenvalues -- 0.10662 0.11698 0.12784 0.13128 0.13462 Alpha virt. eigenvalues -- 0.14418 0.14804 0.15521 0.15674 0.16164 Alpha virt. eigenvalues -- 0.16514 0.17403 0.18045 0.18099 0.18613 Alpha virt. eigenvalues -- 0.18835 0.19738 0.19984 0.20639 0.20859 Alpha virt. eigenvalues -- 0.21333 0.22143 0.22505 0.22698 0.23243 Alpha virt. eigenvalues -- 0.23552 0.23969 0.24311 0.24770 0.25081 Alpha virt. eigenvalues -- 0.25693 0.26170 0.26458 0.26696 0.27468 Alpha virt. eigenvalues -- 0.27790 0.28270 0.29178 0.29682 0.29904 Alpha virt. eigenvalues -- 0.30436 0.31243 0.32178 0.32385 0.33616 Alpha virt. eigenvalues -- 0.33852 0.34509 0.34877 0.37805 0.38477 Alpha virt. eigenvalues -- 0.39575 0.40160 0.40296 0.41241 0.41345 Alpha virt. eigenvalues -- 0.42480 0.44035 0.46026 0.47856 0.48315 Alpha virt. eigenvalues -- 0.49111 0.50432 0.51046 0.52481 0.53445 Alpha virt. eigenvalues -- 0.53876 0.55519 0.56060 0.56840 0.57183 Alpha virt. eigenvalues -- 0.57865 0.58246 0.59183 0.60448 0.60601 Alpha virt. eigenvalues -- 0.61607 0.62019 0.63087 0.64243 0.64556 Alpha virt. eigenvalues -- 0.65617 0.66787 0.66932 0.68015 0.68625 Alpha virt. eigenvalues -- 0.69261 0.69593 0.69914 0.70422 0.70607 Alpha virt. eigenvalues -- 0.71526 0.72219 0.73139 0.73492 0.74680 Alpha virt. eigenvalues -- 0.75021 0.76267 0.76991 0.77174 0.77965 Alpha virt. eigenvalues -- 0.78340 0.79832 0.80152 0.80597 0.81542 Alpha virt. eigenvalues -- 0.83139 0.83955 0.84452 0.85222 0.86206 Alpha virt. eigenvalues -- 0.86897 0.87380 0.88342 0.89368 0.90673 Alpha virt. eigenvalues -- 0.91444 0.92642 0.93666 0.95039 0.95315 Alpha virt. eigenvalues -- 0.97178 0.98762 0.99428 1.01772 1.03835 Alpha virt. eigenvalues -- 1.04655 1.05728 1.06401 1.08209 1.09772 Alpha virt. eigenvalues -- 1.10560 1.11729 1.13242 1.14528 1.18550 Alpha virt. eigenvalues -- 1.19456 1.19937 1.21041 1.22146 1.22867 Alpha virt. eigenvalues -- 1.24006 1.25716 1.26853 1.27452 1.29013 Alpha virt. eigenvalues -- 1.30218 1.30819 1.31579 1.32215 1.32921 Alpha virt. eigenvalues -- 1.35691 1.36247 1.37408 1.38343 1.38640 Alpha virt. eigenvalues -- 1.39620 1.40897 1.41603 1.44144 1.44670 Alpha virt. eigenvalues -- 1.46596 1.47019 1.48652 1.49379 1.52241 Alpha virt. eigenvalues -- 1.52466 1.55564 1.56060 1.58316 1.62159 Alpha virt. eigenvalues -- 1.64827 1.66375 1.67451 1.69979 1.73004 Alpha virt. eigenvalues -- 1.74904 1.75781 1.77644 1.77916 1.80108 Alpha virt. eigenvalues -- 1.81175 1.81646 1.82881 1.85647 1.88003 Alpha virt. eigenvalues -- 1.89282 1.92971 1.94425 1.94815 1.97275 Alpha virt. eigenvalues -- 1.98564 1.99596 2.01608 2.04941 2.05650 Alpha virt. eigenvalues -- 2.11192 2.12962 2.14540 2.20331 2.22140 Alpha virt. eigenvalues -- 2.23823 2.24561 2.25765 2.27884 2.29005 Alpha virt. eigenvalues -- 2.30858 2.31916 2.33108 2.33906 2.35043 Alpha virt. eigenvalues -- 2.36680 2.37391 2.38450 2.39469 2.39576 Alpha virt. eigenvalues -- 2.40821 2.41365 2.42244 2.43254 2.47216 Alpha virt. eigenvalues -- 2.47464 2.48858 2.49554 2.54997 2.56320 Alpha virt. eigenvalues -- 2.59831 2.62148 2.67119 2.70955 2.71376 Alpha virt. eigenvalues -- 2.72303 2.73662 2.74323 2.75067 2.75496 Alpha virt. eigenvalues -- 2.77349 2.79050 2.80459 2.81289 2.82377 Alpha virt. eigenvalues -- 2.84087 2.88010 2.93117 2.94107 2.95107 Alpha virt. eigenvalues -- 2.97237 2.97846 2.99729 3.02206 3.05341 Alpha virt. eigenvalues -- 3.08698 3.10926 3.14367 3.16422 3.17545 Alpha virt. eigenvalues -- 3.19552 3.20802 3.22157 3.22667 3.24133 Alpha virt. eigenvalues -- 3.28280 3.29843 3.30937 3.31813 3.32876 Alpha virt. eigenvalues -- 3.33720 3.34400 3.35235 3.36384 3.38740 Alpha virt. eigenvalues -- 3.39407 3.40248 3.41725 3.42265 3.44893 Alpha virt. eigenvalues -- 3.46461 3.46894 3.49262 3.51087 3.51518 Alpha virt. eigenvalues -- 3.51874 3.53790 3.55833 3.56755 3.57607 Alpha virt. eigenvalues -- 3.58158 3.59534 3.60600 3.61335 3.61934 Alpha virt. eigenvalues -- 3.63966 3.64437 3.65943 3.66571 3.67819 Alpha virt. eigenvalues -- 3.68433 3.69621 3.70565 3.72000 3.73011 Alpha virt. eigenvalues -- 3.76077 3.78906 3.80186 3.82672 3.85270 Alpha virt. eigenvalues -- 3.85703 3.88219 3.90362 3.94029 3.96049 Alpha virt. eigenvalues -- 3.96313 4.02572 4.05663 4.07110 4.12615 Alpha virt. eigenvalues -- 4.16149 4.19528 4.23203 4.24634 4.25579 Alpha virt. eigenvalues -- 4.25707 4.28594 4.32905 4.33696 4.36169 Alpha virt. eigenvalues -- 4.38266 4.44672 4.50253 4.55890 4.62745 Alpha virt. eigenvalues -- 4.66464 4.83547 4.89706 5.25337 5.49253 Alpha virt. eigenvalues -- 5.58501 5.96180 7.05439 7.09587 7.20212 Alpha virt. eigenvalues -- 7.34040 7.53985 23.73349 23.98781 24.01761 Alpha virt. eigenvalues -- 24.04396 24.08326 24.12159 24.15582 24.20305 Alpha virt. eigenvalues -- 24.21969 24.26223 24.38948 50.18512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.966706 -0.520748 -0.223101 -0.383740 0.372749 0.000267 2 C -0.520748 8.911090 -0.681771 -1.995456 0.110786 -0.161084 3 C -0.223101 -0.681771 9.541247 0.565293 -1.292993 0.029174 4 C -0.383740 -1.995456 0.565293 7.887306 0.169551 -0.085522 5 C 0.372749 0.110786 -1.292993 0.169551 7.507948 0.217119 6 C 0.000267 -0.161084 0.029174 -0.085522 0.217119 5.307248 7 C -0.521497 0.614583 -1.744615 -0.058237 -0.631161 0.497251 8 H 0.022768 -0.027698 0.016252 -0.024410 0.034700 0.007648 9 H 0.003641 0.014526 -0.014838 0.008348 -0.011375 0.355774 10 H -0.002893 -0.026253 0.014850 -0.017464 0.295312 0.013112 11 C -0.206574 -0.511778 -0.323722 -0.099587 -0.492042 0.086000 12 H 0.000604 0.001079 -0.079395 0.047060 0.071720 -0.004736 13 H 0.000215 0.008713 0.065450 -0.112524 -0.050000 0.014158 14 H 0.000514 0.009960 0.056938 -0.108410 -0.038813 -0.002515 15 O -0.062920 -0.030220 0.538599 -0.251748 -0.051842 -0.012419 16 C -0.007971 -0.260593 -0.194178 0.204076 0.014508 0.005068 17 C -0.045271 0.242307 -0.045512 -0.150581 -0.007829 -0.001956 18 C 0.023059 0.004360 -0.123941 0.056144 0.043176 -0.002256 19 H -0.000105 -0.004000 0.001545 0.004065 0.000417 0.000116 20 H 0.000767 0.004663 -0.000669 -0.004277 -0.000123 -0.000125 21 H -0.002022 0.000888 0.001491 -0.000736 -0.001178 0.000403 22 H 0.003119 0.004357 0.029815 -0.007119 -0.015826 -0.002905 23 H -0.002139 -0.019035 0.019150 0.002041 -0.003026 0.001665 24 H 0.004867 -0.006978 0.021816 -0.003343 0.000031 0.000051 25 H 0.025371 0.014900 -0.025335 -0.019356 0.004102 0.003413 26 H 0.410861 -0.085946 0.041569 0.003367 -0.000774 0.014144 27 H 0.342905 0.029193 -0.126595 0.002943 0.005300 -0.004351 28 H 0.470948 -0.178773 0.149386 0.021019 -0.001209 -0.006062 7 8 9 10 11 12 1 C -0.521497 0.022768 0.003641 -0.002893 -0.206574 0.000604 2 C 0.614583 -0.027698 0.014526 -0.026253 -0.511778 0.001079 3 C -1.744615 0.016252 -0.014838 0.014850 -0.323722 -0.079395 4 C -0.058237 -0.024410 0.008348 -0.017464 -0.099587 0.047060 5 C -0.631161 0.034700 -0.011375 0.295312 -0.492042 0.071720 6 C 0.497251 0.007648 0.355774 0.013112 0.086000 -0.004736 7 C 7.522627 0.309148 -0.016027 0.034946 0.179686 0.005456 8 H 0.309148 0.542873 -0.004548 -0.000419 -0.002435 -0.000002 9 H -0.016027 -0.004548 0.544444 -0.004520 0.002965 0.000008 10 H 0.034946 -0.000419 -0.004520 0.544290 0.025258 0.000312 11 C 0.179686 -0.002435 0.002965 0.025258 6.816069 0.316730 12 H 0.005456 -0.000002 0.000008 0.000312 0.316730 0.531398 13 H -0.000262 0.000001 -0.000036 0.002594 0.437109 -0.024128 14 H -0.001506 -0.000003 0.000012 0.000133 0.463392 -0.033098 15 O -0.064864 -0.000641 0.000130 -0.000718 -0.132690 -0.004486 16 C -0.037939 0.000600 -0.000140 0.000102 0.020634 -0.005187 17 C 0.068081 -0.000359 0.000097 -0.000356 0.014518 0.008881 18 C 0.004841 0.000072 -0.000003 -0.000021 -0.051376 -0.000728 19 H -0.000642 0.000000 0.000000 0.000000 -0.000298 -0.000015 20 H 0.000768 0.000000 0.000000 0.000000 0.000921 0.000020 21 H -0.001254 0.000000 0.000000 0.000000 -0.000102 0.000006 22 H 0.002161 -0.000009 0.000002 -0.000002 -0.004057 -0.001476 23 H -0.003692 0.000000 0.000000 0.000001 0.005266 -0.001072 24 H -0.001555 -0.000001 0.000000 -0.000001 0.000262 -0.000015 25 H 0.008401 0.000148 0.000000 -0.000012 -0.013044 -0.000002 26 H -0.019000 0.001973 -0.000035 0.000000 0.000036 0.000000 27 H 0.118684 0.000268 0.000004 0.000000 0.000924 -0.000010 28 H -0.090577 -0.000009 0.000015 -0.000001 0.002517 0.000007 13 14 15 16 17 18 1 C 0.000215 0.000514 -0.062920 -0.007971 -0.045271 0.023059 2 C 0.008713 0.009960 -0.030220 -0.260593 0.242307 0.004360 3 C 0.065450 0.056938 0.538599 -0.194178 -0.045512 -0.123941 4 C -0.112524 -0.108410 -0.251748 0.204076 -0.150581 0.056144 5 C -0.050000 -0.038813 -0.051842 0.014508 -0.007829 0.043176 6 C 0.014158 -0.002515 -0.012419 0.005068 -0.001956 -0.002256 7 C -0.000262 -0.001506 -0.064864 -0.037939 0.068081 0.004841 8 H 0.000001 -0.000003 -0.000641 0.000600 -0.000359 0.000072 9 H -0.000036 0.000012 0.000130 -0.000140 0.000097 -0.000003 10 H 0.002594 0.000133 -0.000718 0.000102 -0.000356 -0.000021 11 C 0.437109 0.463392 -0.132690 0.020634 0.014518 -0.051376 12 H -0.024128 -0.033098 -0.004486 -0.005187 0.008881 -0.000728 13 H 0.516458 -0.019563 0.000684 -0.004156 0.006066 0.000871 14 H -0.019563 0.490500 0.000191 0.008083 -0.009348 -0.001452 15 O 0.000684 0.000191 8.355387 0.173185 -0.086569 0.030739 16 C -0.004156 0.008083 0.173185 5.606373 -0.064758 -0.040973 17 C 0.006066 -0.009348 -0.086569 -0.064758 5.456048 0.067346 18 C 0.000871 -0.001452 0.030739 -0.040973 0.067346 5.533990 19 H 0.000000 0.000004 -0.000530 0.038816 -0.073215 0.413036 20 H 0.000000 -0.000003 0.000231 -0.024025 -0.013000 0.404948 21 H 0.000001 -0.000002 -0.000338 -0.013298 -0.012712 0.401054 22 H -0.000087 0.000382 -0.002912 -0.032612 0.433344 -0.056364 23 H 0.000109 0.000147 0.000992 -0.069664 0.458065 -0.035615 24 H -0.000002 0.000039 -0.053084 0.448388 -0.035275 -0.021139 25 H 0.000021 -0.000092 -0.043419 0.401359 -0.052396 0.015369 26 H 0.000000 0.000000 -0.000576 0.003631 -0.000746 -0.000106 27 H -0.000001 0.000004 -0.003673 -0.014096 0.002890 0.001115 28 H 0.000000 0.000008 0.012431 -0.002812 0.001176 -0.000853 19 20 21 22 23 24 1 C -0.000105 0.000767 -0.002022 0.003119 -0.002139 0.004867 2 C -0.004000 0.004663 0.000888 0.004357 -0.019035 -0.006978 3 C 0.001545 -0.000669 0.001491 0.029815 0.019150 0.021816 4 C 0.004065 -0.004277 -0.000736 -0.007119 0.002041 -0.003343 5 C 0.000417 -0.000123 -0.001178 -0.015826 -0.003026 0.000031 6 C 0.000116 -0.000125 0.000403 -0.002905 0.001665 0.000051 7 C -0.000642 0.000768 -0.001254 0.002161 -0.003692 -0.001555 8 H 0.000000 0.000000 0.000000 -0.000009 0.000000 -0.000001 9 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 -0.000002 0.000001 -0.000001 11 C -0.000298 0.000921 -0.000102 -0.004057 0.005266 0.000262 12 H -0.000015 0.000020 0.000006 -0.001476 -0.001072 -0.000015 13 H 0.000000 0.000000 0.000001 -0.000087 0.000109 -0.000002 14 H 0.000004 -0.000003 -0.000002 0.000382 0.000147 0.000039 15 O -0.000530 0.000231 -0.000338 -0.002912 0.000992 -0.053084 16 C 0.038816 -0.024025 -0.013298 -0.032612 -0.069664 0.448388 17 C -0.073215 -0.013000 -0.012712 0.433344 0.458065 -0.035275 18 C 0.413036 0.404948 0.401054 -0.056364 -0.035615 -0.021139 19 H 0.520151 -0.024746 -0.024324 -0.004563 -0.004068 -0.000388 20 H -0.024746 0.530413 -0.033301 0.007163 -0.006907 0.003393 21 H -0.024324 -0.033301 0.527679 -0.006819 0.006477 -0.000043 22 H -0.004563 0.007163 -0.006819 0.527376 -0.039530 0.006163 23 H -0.004068 -0.006907 0.006477 -0.039530 0.530162 -0.007249 24 H -0.000388 0.003393 -0.000043 0.006163 -0.007249 0.522209 25 H -0.000460 -0.000597 0.002882 -0.009239 0.006989 -0.037422 26 H 0.000000 0.000000 -0.000001 -0.000003 0.000001 -0.000033 27 H 0.000001 0.000010 -0.000066 0.000105 -0.000007 0.000171 28 H 0.000001 -0.000006 0.000012 0.000021 -0.000003 -0.000177 25 26 27 28 1 C 0.025371 0.410861 0.342905 0.470948 2 C 0.014900 -0.085946 0.029193 -0.178773 3 C -0.025335 0.041569 -0.126595 0.149386 4 C -0.019356 0.003367 0.002943 0.021019 5 C 0.004102 -0.000774 0.005300 -0.001209 6 C 0.003413 0.014144 -0.004351 -0.006062 7 C 0.008401 -0.019000 0.118684 -0.090577 8 H 0.000148 0.001973 0.000268 -0.000009 9 H 0.000000 -0.000035 0.000004 0.000015 10 H -0.000012 0.000000 0.000000 -0.000001 11 C -0.013044 0.000036 0.000924 0.002517 12 H -0.000002 0.000000 -0.000010 0.000007 13 H 0.000021 0.000000 -0.000001 0.000000 14 H -0.000092 0.000000 0.000004 0.000008 15 O -0.043419 -0.000576 -0.003673 0.012431 16 C 0.401359 0.003631 -0.014096 -0.002812 17 C -0.052396 -0.000746 0.002890 0.001176 18 C 0.015369 -0.000106 0.001115 -0.000853 19 H -0.000460 0.000000 0.000001 0.000001 20 H -0.000597 0.000000 0.000010 -0.000006 21 H 0.002882 -0.000001 -0.000066 0.000012 22 H -0.009239 -0.000003 0.000105 0.000021 23 H 0.006989 0.000001 -0.000007 -0.000003 24 H -0.037422 -0.000033 0.000171 -0.000177 25 H 0.577887 0.000383 0.001477 -0.004269 26 H 0.000383 0.513198 -0.024486 -0.019656 27 H 0.001477 -0.024486 0.519550 -0.031909 28 H -0.004269 -0.019656 -0.031909 0.495654 Mulliken charges: 1 1 C -0.670380 2 C 0.538927 3 C -0.215911 4 C 0.351297 5 C -0.249228 6 C -0.268679 7 C -0.173804 8 H 0.124082 9 H 0.121555 10 H 0.121750 11 C -0.534583 12 H 0.171068 13 H 0.158310 14 H 0.184498 15 O -0.308917 16 C -0.152420 17 C -0.158934 18 C -0.665294 19 H 0.159200 20 H 0.154482 21 H 0.155304 22 H 0.169513 23 H 0.160942 24 H 0.159313 25 H 0.142941 26 H 0.162200 27 H 0.179649 28 H 0.183120 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145412 2 C 0.538927 3 C -0.215911 4 C 0.351297 5 C -0.127477 6 C -0.147123 7 C -0.049723 11 C -0.020706 15 O -0.308917 16 C 0.149834 17 C 0.171521 18 C -0.196308 Electronic spatial extent (au): = 2296.2780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9151 Y= 0.2772 Z= 0.9957 Tot= 1.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5420 YY= -69.2990 ZZ= -78.2304 XY= 0.0364 XZ= -1.7058 YZ= 0.0583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1485 YY= 3.3915 ZZ= -5.5400 XY= 0.0364 XZ= -1.7058 YZ= 0.0583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0475 YYY= 0.1431 ZZZ= -5.5027 XYY= -4.9309 XXY= 0.7685 XXZ= 6.6447 XZZ= 3.9177 YZZ= 0.3484 YYZ= -1.7790 XYZ= -0.6435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1828.3712 YYYY= -958.7141 ZZZZ= -383.7065 XXXY= -5.5347 XXXZ= -59.0770 YYYX= 0.5475 YYYZ= 0.7242 ZZZX= 0.7296 ZZZY= -0.4917 XXYY= -451.5403 XXZZ= -364.3515 YYZZ= -224.4156 XXYZ= -8.9835 YYXZ= -3.0829 ZZXY= -1.0271 N-N= 7.130201966292D+02 E-N=-2.597025872104D+03 KE= 5.017327008812D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017981 -0.000508985 -0.000265448 2 6 -0.000187877 -0.000517927 0.006281397 3 6 -0.001141140 -0.003231887 0.000717220 4 6 -0.005573721 0.000303541 -0.002597746 5 6 -0.000324055 0.000581514 -0.004600202 6 6 0.004896155 0.000088748 -0.003004477 7 6 0.003608265 0.000012858 0.003224032 8 1 0.001740964 -0.000038817 0.000926969 9 1 0.001818792 0.000044507 -0.001051568 10 1 0.000023551 0.000094483 -0.001990790 11 6 -0.000212151 -0.000686374 0.000188084 12 1 -0.000170350 -0.000489240 -0.000102108 13 1 0.000270702 0.000754349 -0.001140066 14 1 -0.000660711 0.000816151 0.000273523 15 8 -0.005088778 0.007906149 0.000505512 16 6 0.000345203 -0.005656744 0.000831397 17 6 0.000411552 0.000556721 -0.000013243 18 6 0.000134555 -0.000025801 0.000567147 19 1 -0.000253916 -0.000547267 -0.000650603 20 1 -0.000535705 0.000121376 0.000319149 21 1 0.000540778 -0.000200213 0.000254780 22 1 0.000534495 0.000025548 -0.000231297 23 1 -0.000394433 0.000042350 -0.000208387 24 1 -0.000613337 0.000393377 0.000328897 25 1 0.000663823 -0.000559077 0.000373241 26 1 0.000900756 0.000762962 0.000382946 27 1 -0.000024785 -0.000810876 0.000294815 28 1 -0.000690651 0.000768572 0.000386823 ------------------------------------------------------------------- Cartesian Forces: Max 0.007906149 RMS 0.001933307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007369298 RMS 0.001738317 Search for a local minimum. Step number 1 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00409 0.00530 0.00679 0.00697 0.01194 Eigenvalues --- 0.01485 0.01531 0.01885 0.02025 0.02050 Eigenvalues --- 0.02099 0.02136 0.02142 0.02157 0.02172 Eigenvalues --- 0.03824 0.04811 0.04967 0.05528 0.05546 Eigenvalues --- 0.05802 0.07114 0.07193 0.07261 0.07297 Eigenvalues --- 0.08051 0.11764 0.11972 0.13999 0.15993 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21899 0.22063 0.22084 0.23439 Eigenvalues --- 0.24888 0.24927 0.24979 0.24997 0.25000 Eigenvalues --- 0.29705 0.30575 0.31700 0.31836 0.34167 Eigenvalues --- 0.34295 0.34339 0.34433 0.34449 0.34452 Eigenvalues --- 0.34473 0.34489 0.34580 0.34596 0.34649 Eigenvalues --- 0.34666 0.34699 0.35134 0.35159 0.35334 Eigenvalues --- 0.39913 0.41644 0.41922 0.45128 0.45868 Eigenvalues --- 0.45959 0.46543 0.48136 RFO step: Lambda=-1.12274900D-03 EMin= 4.09142918D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05758899 RMS(Int)= 0.00062065 Iteration 2 RMS(Cart)= 0.00117023 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84696 -0.00079 0.00000 -0.00248 -0.00248 2.84448 R2 2.06363 -0.00123 0.00000 -0.00356 -0.00356 2.06007 R3 2.06762 -0.00086 0.00000 -0.00248 -0.00248 2.06513 R4 2.06248 -0.00103 0.00000 -0.00297 -0.00297 2.05951 R5 2.65440 -0.00691 0.00000 -0.01528 -0.01529 2.63912 R6 2.64358 -0.00659 0.00000 -0.01436 -0.01437 2.62922 R7 2.65253 -0.00675 0.00000 -0.01488 -0.01488 2.63765 R8 2.61795 -0.00470 0.00000 -0.00974 -0.00974 2.60821 R9 2.64199 -0.00686 0.00000 -0.01491 -0.01491 2.62708 R10 2.84445 -0.00109 0.00000 -0.00341 -0.00341 2.84104 R11 2.63467 -0.00711 0.00000 -0.01531 -0.01530 2.61936 R12 2.05418 -0.00199 0.00000 -0.00565 -0.00565 2.04852 R13 2.63305 -0.00737 0.00000 -0.01581 -0.01581 2.61725 R14 2.05136 -0.00210 0.00000 -0.00593 -0.00593 2.04543 R15 2.05458 -0.00197 0.00000 -0.00558 -0.00558 2.04899 R16 2.06605 -0.00053 0.00000 -0.00153 -0.00153 2.06452 R17 2.06336 -0.00137 0.00000 -0.00395 -0.00395 2.05941 R18 2.06166 -0.00103 0.00000 -0.00296 -0.00296 2.05869 R19 2.71672 -0.00566 0.00000 -0.01413 -0.01413 2.70258 R20 2.86831 0.00013 0.00000 0.00043 0.00043 2.86874 R21 2.06513 -0.00074 0.00000 -0.00215 -0.00215 2.06298 R22 2.07050 -0.00090 0.00000 -0.00263 -0.00263 2.06786 R23 2.88556 -0.00081 0.00000 -0.00272 -0.00272 2.88284 R24 2.06836 -0.00055 0.00000 -0.00161 -0.00161 2.06675 R25 2.06579 -0.00043 0.00000 -0.00124 -0.00124 2.06455 R26 2.06220 -0.00088 0.00000 -0.00253 -0.00253 2.05967 R27 2.06574 -0.00063 0.00000 -0.00181 -0.00181 2.06393 R28 2.06538 -0.00063 0.00000 -0.00182 -0.00182 2.06357 A1 1.91931 0.00012 0.00000 0.00121 0.00121 1.92052 A2 1.95270 -0.00006 0.00000 -0.00103 -0.00103 1.95167 A3 1.93456 -0.00001 0.00000 0.00014 0.00014 1.93470 A4 1.87494 -0.00011 0.00000 -0.00113 -0.00113 1.87380 A5 1.89486 0.00017 0.00000 0.00236 0.00236 1.89722 A6 1.88549 -0.00011 0.00000 -0.00152 -0.00152 1.88397 A7 2.12101 -0.00030 0.00000 -0.00126 -0.00126 2.11975 A8 2.10058 0.00036 0.00000 0.00138 0.00138 2.10196 A9 2.06080 -0.00005 0.00000 0.00003 0.00002 2.06082 A10 2.12614 -0.00012 0.00000 -0.00004 -0.00005 2.12609 A11 2.09202 0.00030 0.00000 0.00116 0.00115 2.09318 A12 2.06255 -0.00018 0.00000 -0.00077 -0.00077 2.06178 A13 2.06310 0.00013 0.00000 0.00072 0.00071 2.06381 A14 2.10924 -0.00073 0.00000 -0.00298 -0.00298 2.10626 A15 2.11075 0.00061 0.00000 0.00234 0.00234 2.11309 A16 2.11301 -0.00024 0.00000 -0.00119 -0.00119 2.11182 A17 2.07606 0.00011 0.00000 0.00054 0.00054 2.07660 A18 2.09410 0.00013 0.00000 0.00064 0.00064 2.09474 A19 2.08742 0.00038 0.00000 0.00143 0.00142 2.08884 A20 2.09792 -0.00016 0.00000 -0.00050 -0.00050 2.09741 A21 2.09750 -0.00022 0.00000 -0.00085 -0.00085 2.09665 A22 2.11454 -0.00009 0.00000 -0.00051 -0.00051 2.11402 A23 2.07485 -0.00006 0.00000 -0.00036 -0.00036 2.07449 A24 2.09355 0.00014 0.00000 0.00088 0.00088 2.09444 A25 1.94330 -0.00006 0.00000 -0.00107 -0.00108 1.94222 A26 1.92307 0.00024 0.00000 0.00212 0.00212 1.92519 A27 1.93761 -0.00017 0.00000 -0.00104 -0.00104 1.93658 A28 1.88313 -0.00011 0.00000 -0.00081 -0.00081 1.88233 A29 1.87424 -0.00008 0.00000 -0.00170 -0.00170 1.87254 A30 1.90072 0.00019 0.00000 0.00249 0.00248 1.90320 A31 1.98086 0.00617 0.00000 0.02456 0.02456 2.00542 A32 1.97545 -0.00031 0.00000 -0.00119 -0.00119 1.97426 A33 1.83188 0.00032 0.00000 0.00104 0.00103 1.83292 A34 1.91908 -0.00014 0.00000 -0.00018 -0.00018 1.91890 A35 1.93023 -0.00035 0.00000 -0.00341 -0.00341 1.92682 A36 1.91618 0.00061 0.00000 0.00479 0.00479 1.92097 A37 1.88776 -0.00015 0.00000 -0.00134 -0.00133 1.88643 A38 1.93241 0.00030 0.00000 0.00173 0.00173 1.93414 A39 1.90374 0.00004 0.00000 0.00128 0.00128 1.90502 A40 1.90189 -0.00019 0.00000 -0.00145 -0.00145 1.90043 A41 1.92129 -0.00015 0.00000 -0.00038 -0.00039 1.92091 A42 1.92685 -0.00001 0.00000 -0.00010 -0.00010 1.92675 A43 1.87658 0.00000 0.00000 -0.00115 -0.00115 1.87543 A44 1.94070 0.00007 0.00000 0.00062 0.00062 1.94132 A45 1.93858 0.00009 0.00000 0.00060 0.00060 1.93917 A46 1.93696 0.00004 0.00000 0.00003 0.00003 1.93699 A47 1.88119 -0.00004 0.00000 0.00012 0.00012 1.88130 A48 1.88136 -0.00006 0.00000 -0.00037 -0.00037 1.88099 A49 1.88255 -0.00011 0.00000 -0.00106 -0.00106 1.88149 D1 2.55506 0.00005 0.00000 -0.00958 -0.00958 2.54548 D2 -0.54296 -0.00001 0.00000 -0.01372 -0.01372 -0.55668 D3 -1.64605 -0.00004 0.00000 -0.01086 -0.01086 -1.65691 D4 1.53911 -0.00011 0.00000 -0.01500 -0.01500 1.52412 D5 0.45971 -0.00023 0.00000 -0.01341 -0.01341 0.44630 D6 -2.63831 -0.00029 0.00000 -0.01754 -0.01754 -2.65586 D7 -3.04552 -0.00028 0.00000 -0.01281 -0.01280 -3.05832 D8 0.01918 -0.00017 0.00000 -0.00753 -0.00753 0.01165 D9 0.05346 -0.00021 0.00000 -0.00872 -0.00872 0.04474 D10 3.11815 -0.00009 0.00000 -0.00345 -0.00345 3.11470 D11 3.08068 0.00013 0.00000 0.00726 0.00727 3.08794 D12 -0.03702 0.00012 0.00000 0.00663 0.00664 -0.03039 D13 -0.01882 0.00007 0.00000 0.00330 0.00330 -0.01552 D14 -3.13652 0.00006 0.00000 0.00267 0.00267 -3.13385 D15 -0.04668 0.00018 0.00000 0.00735 0.00735 -0.03933 D16 3.08053 0.00030 0.00000 0.01419 0.01418 3.09470 D17 -3.11262 0.00005 0.00000 0.00208 0.00208 -3.11054 D18 0.01458 0.00017 0.00000 0.00892 0.00891 0.02350 D19 1.30957 0.00072 0.00000 0.03617 0.03617 1.34574 D20 -1.90615 0.00083 0.00000 0.04128 0.04128 -1.86486 D21 0.00495 -0.00002 0.00000 -0.00050 -0.00050 0.00445 D22 3.13950 -0.00005 0.00000 -0.00169 -0.00168 3.13781 D23 -3.12224 -0.00013 0.00000 -0.00730 -0.00731 -3.12956 D24 0.01230 -0.00016 0.00000 -0.00849 -0.00850 0.00381 D25 1.41243 -0.00012 0.00000 -0.00196 -0.00196 1.41047 D26 -2.78197 -0.00014 0.00000 -0.00227 -0.00227 -2.78424 D27 -0.67482 0.00014 0.00000 0.00159 0.00159 -0.67324 D28 -1.74395 0.00000 0.00000 0.00505 0.00505 -1.73889 D29 0.34484 -0.00002 0.00000 0.00474 0.00474 0.34958 D30 2.45199 0.00026 0.00000 0.00860 0.00860 2.46058 D31 0.02833 -0.00009 0.00000 -0.00468 -0.00468 0.02365 D32 3.14149 -0.00004 0.00000 -0.00177 -0.00177 3.13972 D33 -3.10614 -0.00007 0.00000 -0.00348 -0.00348 -3.10962 D34 0.00701 -0.00001 0.00000 -0.00057 -0.00058 0.00644 D35 -0.02118 0.00007 0.00000 0.00323 0.00323 -0.01795 D36 3.09627 0.00007 0.00000 0.00385 0.00385 3.10012 D37 -3.13434 0.00001 0.00000 0.00032 0.00032 -3.13402 D38 -0.01689 0.00002 0.00000 0.00094 0.00094 -0.01595 D39 1.24498 0.00068 0.00000 0.03294 0.03294 1.27792 D40 -2.93165 0.00028 0.00000 0.02877 0.02877 -2.90288 D41 -0.90499 0.00021 0.00000 0.02769 0.02769 -0.87730 D42 -3.13616 -0.00004 0.00000 -0.00413 -0.00413 -3.14029 D43 -1.01940 -0.00001 0.00000 -0.00268 -0.00267 -1.02207 D44 1.02456 -0.00009 0.00000 -0.00416 -0.00416 1.02041 D45 1.09721 0.00000 0.00000 -0.00237 -0.00238 1.09484 D46 -3.06921 0.00003 0.00000 -0.00091 -0.00092 -3.07012 D47 -1.02525 -0.00005 0.00000 -0.00239 -0.00240 -1.02764 D48 -0.98459 0.00002 0.00000 -0.00162 -0.00162 -0.98621 D49 1.13217 0.00005 0.00000 -0.00016 -0.00016 1.13201 D50 -3.10705 -0.00004 0.00000 -0.00165 -0.00164 -3.10870 D51 -3.13152 0.00004 0.00000 -0.00038 -0.00038 -3.13190 D52 -1.03659 0.00010 0.00000 0.00059 0.00059 -1.03600 D53 1.05758 0.00004 0.00000 -0.00034 -0.00034 1.05724 D54 1.04529 -0.00011 0.00000 -0.00285 -0.00285 1.04244 D55 3.14023 -0.00005 0.00000 -0.00189 -0.00189 3.13834 D56 -1.04879 -0.00011 0.00000 -0.00281 -0.00281 -1.05160 D57 -1.02382 -0.00001 0.00000 -0.00113 -0.00113 -1.02495 D58 1.07112 0.00005 0.00000 -0.00016 -0.00016 1.07096 D59 -3.11790 0.00000 0.00000 -0.00109 -0.00109 -3.11899 Item Value Threshold Converged? Maximum Force 0.007369 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.204667 0.001800 NO RMS Displacement 0.057459 0.001200 NO Predicted change in Energy=-5.672963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032772 -0.029044 -0.001267 2 6 0 -0.026736 -0.027597 1.503952 3 6 0 1.167135 0.004244 2.227860 4 6 0 1.186279 -0.092750 3.620139 5 6 0 -0.028668 -0.176138 4.290649 6 6 0 -1.228762 -0.168793 3.597100 7 6 0 -1.220944 -0.105533 2.213580 8 1 0 -2.155075 -0.138351 1.664047 9 1 0 -2.166996 -0.236123 4.132607 10 1 0 -0.027548 -0.255463 5.371773 11 6 0 2.489341 -0.116030 4.369630 12 1 0 2.891562 0.891713 4.497013 13 1 0 2.348018 -0.547011 5.360553 14 1 0 3.237537 -0.697735 3.832372 15 8 0 2.375254 0.049205 1.561986 16 6 0 2.722006 1.330399 1.029426 17 6 0 3.141955 2.325468 2.096208 18 6 0 3.497707 3.671359 1.472295 19 1 0 3.809683 4.388269 2.231675 20 1 0 4.314660 3.568573 0.754736 21 1 0 2.641323 4.096272 0.944560 22 1 0 2.325462 2.448536 2.813372 23 1 0 3.997991 1.920041 2.640646 24 1 0 3.548494 1.137110 0.342891 25 1 0 1.885626 1.732379 0.449512 26 1 0 -0.866453 -0.626351 -0.370876 27 1 0 -0.148054 0.978690 -0.408010 28 1 0 0.895561 -0.444857 -0.392496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505232 0.000000 3 C 2.531777 1.396562 0.000000 4 C 3.821613 2.440061 1.395784 0.000000 5 C 4.294438 2.790654 2.391147 1.390193 0.000000 6 C 3.794492 2.417866 2.764975 2.416349 1.386106 7 C 2.514587 1.391322 2.390643 2.788063 2.395981 8 H 2.699887 2.137224 3.372729 3.872083 3.379656 9 H 4.656899 3.396178 3.847372 3.395237 2.144999 10 H 5.377811 3.874528 3.373263 2.137305 1.084031 11 C 5.047115 3.814522 2.519896 1.503413 2.519965 12 H 5.443716 4.280188 2.985013 2.155473 3.116190 13 H 5.889445 4.558796 3.392953 2.141268 2.632656 14 H 5.083194 4.065231 2.711788 2.149118 3.339188 15 O 2.872016 2.403918 1.380203 2.381135 3.643518 16 C 3.240249 3.102404 2.369083 3.331006 4.524537 17 C 4.474597 3.991025 3.050463 3.463352 4.596352 18 C 5.322466 5.109303 4.410235 4.911664 5.931414 19 H 6.266031 5.894706 5.118862 5.374905 6.309209 20 H 5.693378 5.686957 4.978097 5.603800 6.737213 21 H 5.006356 4.943456 4.534841 5.179168 6.048029 22 H 4.429658 3.657685 2.767510 2.899439 3.822721 23 H 5.198624 4.613437 3.443024 3.593947 4.830162 24 H 3.782040 3.935336 3.241506 4.222909 5.486848 25 H 2.643116 2.804726 2.581705 3.724655 4.696945 26 H 1.090143 2.139769 3.359548 4.519584 4.757562 27 H 1.092821 2.164008 3.102753 4.376575 4.839966 28 H 1.089846 2.149710 2.672398 4.038531 4.781031 6 7 8 9 10 6 C 0.000000 7 C 1.384988 0.000000 8 H 2.143753 1.084281 0.000000 9 H 1.082397 2.143534 2.470525 0.000000 10 H 2.144736 3.379476 4.276368 2.472477 0.000000 11 C 3.797879 4.291256 5.375061 4.663912 2.712649 12 H 4.348746 4.808459 5.878374 5.195558 3.256136 13 H 4.005767 4.778685 5.840292 4.689334 2.393416 14 H 4.503661 4.780088 5.839076 5.432513 3.636776 15 O 4.144653 3.658026 4.535359 5.227001 4.514505 16 C 4.944603 4.360157 5.132825 5.998838 5.378753 17 C 5.251398 4.995841 5.857960 6.236476 5.237965 18 C 6.449890 6.089341 6.819428 7.377976 6.561500 19 H 6.929439 6.745501 7.509383 7.792255 6.793291 20 H 7.264742 6.802219 7.511698 8.239999 7.402368 21 H 6.340687 5.846596 6.438566 7.214792 6.757269 22 H 4.482985 4.411351 5.299826 5.397218 4.403826 23 H 5.709377 5.614501 6.561323 6.699408 5.328869 24 H 5.925997 5.271733 5.991907 6.993893 6.325898 25 H 4.818836 4.017541 4.615408 5.819273 5.642730 26 H 4.010668 2.660136 2.457560 4.703727 5.815439 27 H 4.304132 3.033045 3.093434 5.115574 5.911306 28 H 4.528338 3.374369 3.691842 5.468033 5.840787 11 12 13 14 15 11 C 0.000000 12 H 1.092499 0.000000 13 H 1.089791 1.763822 0.000000 14 H 1.089414 1.757211 1.774626 0.000000 15 O 2.814815 3.096898 3.845169 2.540886 0.000000 16 C 3.647362 3.499336 4.735313 3.497943 1.430145 17 C 3.399304 2.807528 4.420115 3.487572 2.460609 18 C 4.873978 4.152440 5.851066 4.972588 3.793144 19 H 5.157796 4.266216 6.023564 5.362556 4.618825 20 H 5.474993 4.816163 6.482226 5.369676 4.098646 21 H 5.431178 4.790797 6.414600 5.628271 4.102531 22 H 3.004296 2.361951 3.932167 3.430636 2.706518 23 H 3.067735 2.393270 4.025748 2.975106 2.701261 24 H 4.348194 4.212897 5.427184 3.954722 2.011522 25 H 4.375890 4.254514 5.433944 4.379139 2.076152 26 H 5.830453 6.334315 6.571788 5.874957 3.834188 27 H 5.565978 5.771142 6.467955 5.679213 3.333453 28 H 5.032505 5.447728 5.934445 4.837180 2.500717 16 17 18 19 20 16 C 0.000000 17 C 1.518072 0.000000 18 C 2.505582 1.525532 0.000000 19 H 3.461071 2.172409 1.089930 0.000000 20 H 2.760693 2.172578 1.092185 1.763024 0.000000 21 H 2.768351 2.170869 1.091993 1.762667 1.764811 22 H 2.142415 1.093677 2.160541 2.510746 3.073983 23 H 2.138188 1.092512 2.163895 2.508957 2.524795 24 H 1.091684 2.156754 2.774986 3.769052 2.582370 25 H 1.094266 2.154466 2.721127 3.732540 3.060225 26 H 4.320504 5.555814 6.396365 7.333890 6.760793 27 H 3.229111 4.348456 4.906891 5.852934 5.289167 28 H 2.917069 4.349095 5.214580 6.223944 5.395739 21 22 23 24 25 21 H 0.000000 22 H 2.511426 0.000000 23 H 3.074612 1.762525 0.000000 24 H 3.153031 3.052691 2.468746 0.000000 25 H 2.530641 2.508819 3.049323 1.769418 0.000000 26 H 6.028104 5.457352 6.262284 4.807392 3.716260 27 H 4.396519 4.319263 5.231647 3.775369 2.332219 28 H 5.045518 4.549059 4.941434 3.175132 2.535658 26 27 28 26 H 0.000000 27 H 1.758873 0.000000 28 H 1.771469 1.765180 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780375 2.568861 -0.413585 2 6 0 -1.189336 1.162390 -0.066726 3 6 0 -0.438414 0.061270 -0.483902 4 6 0 -0.861219 -1.248451 -0.251347 5 6 0 -2.041473 -1.442847 0.457064 6 6 0 -2.783650 -0.366260 0.916874 7 6 0 -2.361108 0.924298 0.644641 8 1 0 -2.957738 1.769791 0.968429 9 1 0 -3.701613 -0.533022 1.465616 10 1 0 -2.382768 -2.455107 0.641368 11 6 0 -0.062961 -2.414695 -0.764093 12 1 0 0.780983 -2.637115 -0.106946 13 1 0 -0.687786 -3.305909 -0.818635 14 1 0 0.343251 -2.204275 -1.752799 15 8 0 0.713690 0.252247 -1.219528 16 6 0 1.849320 0.676323 -0.460701 17 6 0 2.441326 -0.429404 0.394542 18 6 0 3.645406 0.079271 1.181110 19 1 0 4.081812 -0.712153 1.790327 20 1 0 4.423423 0.452463 0.511568 21 1 0 3.360073 0.894917 1.848760 22 1 0 1.675147 -0.801583 1.080533 23 1 0 2.732711 -1.259731 -0.252941 24 1 0 2.575509 1.013542 -1.202796 25 1 0 1.581124 1.532580 0.165648 26 1 0 -1.664520 3.187995 -0.566460 27 1 0 -0.193525 3.029864 0.384752 28 1 0 -0.180696 2.585240 -1.323465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961694 0.7026246 0.5489904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.5620002359 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.78D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.10D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.012885 -0.000447 -0.015736 Ang= -2.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -503.948259692 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0040 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 0.000567299 0.000106947 -0.000213540 2 6 -0.000040370 -0.000303231 -0.000462328 3 6 0.002290209 -0.000271564 -0.001076927 4 6 -0.000137008 0.000492900 0.000701626 5 6 0.000185406 -0.000002756 0.000901428 6 6 -0.000552163 0.000012659 0.000076800 7 6 -0.000763819 0.000040239 -0.000244013 8 1 -0.000118281 0.000016804 -0.000109692 9 1 -0.000117607 -0.000058376 0.000149297 10 1 -0.000029894 -0.000019032 0.000127782 11 6 0.000276340 -0.000364969 0.000615651 12 1 -0.000129844 -0.000341167 0.000141390 13 1 -0.000006000 -0.000001479 0.000073040 14 1 0.000124693 0.000058988 -0.000031983 15 8 -0.000870718 0.002393993 -0.000625926 16 6 0.000059173 -0.003499594 0.001246441 17 6 0.000115381 0.000739418 -0.000608947 18 6 -0.000086996 0.000015850 0.000167420 19 1 0.000033545 0.000020059 -0.000010827 20 1 0.000005082 -0.000033514 -0.000041488 21 1 0.000034712 -0.000003163 -0.000052107 22 1 -0.000036696 0.000204542 -0.000066062 23 1 -0.000098894 -0.000102451 -0.000019603 24 1 -0.000083210 0.000325699 -0.000380179 25 1 -0.000677231 0.000261055 -0.000278429 26 1 0.000027860 -0.000025920 -0.000076910 27 1 0.000039289 0.000197285 0.000098720 28 1 -0.000010258 0.000140778 -0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499594 RMS 0.000629059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002748006 RMS 0.000584944 Search for a local minimum. Step number 2 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.93D-04 DEPred=-5.67D-04 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.0812D-01 Trust test= 8.68D-01 RLast= 1.03D-01 DXMaxT set to 3.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00528 0.00674 0.00696 0.01159 Eigenvalues --- 0.01479 0.01536 0.02001 0.02023 0.02094 Eigenvalues --- 0.02136 0.02142 0.02156 0.02172 0.02472 Eigenvalues --- 0.03812 0.04823 0.04963 0.05521 0.05544 Eigenvalues --- 0.05798 0.07115 0.07207 0.07245 0.07279 Eigenvalues --- 0.08069 0.11759 0.11976 0.13966 0.15979 Eigenvalues --- 0.15994 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.20870 0.21913 0.22101 0.22719 Eigenvalues --- 0.23496 0.24894 0.24966 0.24995 0.26454 Eigenvalues --- 0.29705 0.30571 0.31712 0.31913 0.34085 Eigenvalues --- 0.34298 0.34350 0.34384 0.34449 0.34455 Eigenvalues --- 0.34475 0.34499 0.34584 0.34619 0.34646 Eigenvalues --- 0.34672 0.34721 0.35145 0.35205 0.35400 Eigenvalues --- 0.37839 0.41671 0.41864 0.44868 0.45902 Eigenvalues --- 0.46534 0.47419 0.52275 RFO step: Lambda=-4.34082112D-04 EMin= 4.09149028D-03 Quartic linear search produced a step of -0.13204. Iteration 1 RMS(Cart)= 0.07689925 RMS(Int)= 0.00080372 Iteration 2 RMS(Cart)= 0.00166530 RMS(Int)= 0.00001093 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84448 0.00020 0.00033 -0.00075 -0.00042 2.84405 R2 2.06007 0.00002 0.00047 -0.00184 -0.00137 2.05871 R3 2.06513 0.00015 0.00033 -0.00093 -0.00060 2.06453 R4 2.05951 -0.00006 0.00039 -0.00173 -0.00133 2.05818 R5 2.63912 0.00026 0.00202 -0.00755 -0.00552 2.63360 R6 2.62922 0.00078 0.00190 -0.00613 -0.00423 2.62499 R7 2.63765 0.00201 0.00196 -0.00389 -0.00192 2.63573 R8 2.60821 -0.00109 0.00129 -0.00707 -0.00578 2.60242 R9 2.62708 0.00087 0.00197 -0.00612 -0.00416 2.62293 R10 2.84104 0.00063 0.00045 -0.00009 0.00036 2.84140 R11 2.61936 0.00099 0.00202 -0.00618 -0.00417 2.61519 R12 2.04852 0.00013 0.00075 -0.00267 -0.00192 2.04660 R13 2.61725 0.00072 0.00209 -0.00702 -0.00493 2.61231 R14 2.04543 0.00018 0.00078 -0.00268 -0.00190 2.04353 R15 2.04899 0.00016 0.00074 -0.00254 -0.00181 2.04719 R16 2.06452 -0.00035 0.00020 -0.00170 -0.00150 2.06303 R17 2.05941 0.00007 0.00052 -0.00191 -0.00139 2.05802 R18 2.05869 0.00007 0.00039 -0.00137 -0.00098 2.05771 R19 2.70258 -0.00203 0.00187 -0.01184 -0.00997 2.69261 R20 2.86874 0.00014 -0.00006 0.00063 0.00057 2.86931 R21 2.06298 0.00012 0.00028 -0.00084 -0.00055 2.06243 R22 2.06786 0.00076 0.00035 0.00054 0.00089 2.06875 R23 2.88284 -0.00004 0.00036 -0.00156 -0.00120 2.88164 R24 2.06675 0.00001 0.00021 -0.00082 -0.00061 2.06614 R25 2.06455 -0.00005 0.00016 -0.00077 -0.00060 2.06394 R26 2.05967 0.00002 0.00033 -0.00127 -0.00094 2.05873 R27 2.06393 0.00003 0.00024 -0.00088 -0.00064 2.06329 R28 2.06357 -0.00001 0.00024 -0.00098 -0.00074 2.06283 A1 1.92052 0.00020 -0.00016 0.00210 0.00194 1.92245 A2 1.95167 -0.00031 0.00014 -0.00254 -0.00240 1.94927 A3 1.93470 0.00005 -0.00002 0.00031 0.00029 1.93499 A4 1.87380 0.00007 0.00015 -0.00012 0.00003 1.87384 A5 1.89722 -0.00002 -0.00031 0.00179 0.00147 1.89869 A6 1.88397 0.00000 0.00020 -0.00150 -0.00130 1.88266 A7 2.11975 -0.00125 0.00017 -0.00479 -0.00467 2.11508 A8 2.10196 0.00074 -0.00018 0.00353 0.00330 2.10526 A9 2.06082 0.00052 0.00000 0.00185 0.00182 2.06265 A10 2.12609 -0.00022 0.00001 -0.00079 -0.00077 2.12532 A11 2.09318 -0.00253 -0.00015 -0.00827 -0.00843 2.08474 A12 2.06178 0.00275 0.00010 0.00905 0.00914 2.07092 A13 2.06381 -0.00031 -0.00009 -0.00055 -0.00066 2.06316 A14 2.10626 0.00111 0.00039 0.00214 0.00250 2.10876 A15 2.11309 -0.00080 -0.00031 -0.00167 -0.00201 2.11108 A16 2.11182 0.00014 0.00016 0.00004 0.00020 2.11202 A17 2.07660 -0.00003 -0.00007 0.00012 0.00005 2.07664 A18 2.09474 -0.00010 -0.00008 -0.00019 -0.00028 2.09446 A19 2.08884 0.00011 -0.00019 0.00111 0.00092 2.08976 A20 2.09741 -0.00013 0.00007 -0.00082 -0.00075 2.09666 A21 2.09665 0.00001 0.00011 -0.00027 -0.00016 2.09649 A22 2.11402 -0.00023 0.00007 -0.00143 -0.00135 2.11267 A23 2.07449 0.00008 0.00005 0.00018 0.00022 2.07471 A24 2.09444 0.00016 -0.00012 0.00130 0.00118 2.09562 A25 1.94222 0.00011 0.00014 -0.00005 0.00009 1.94231 A26 1.92519 -0.00005 -0.00028 0.00074 0.00046 1.92565 A27 1.93658 0.00010 0.00014 0.00021 0.00035 1.93692 A28 1.88233 -0.00011 0.00011 -0.00144 -0.00134 1.88099 A29 1.87254 -0.00006 0.00022 -0.00102 -0.00079 1.87175 A30 1.90320 0.00000 -0.00033 0.00151 0.00118 1.90438 A31 2.00542 0.00063 -0.00324 0.01516 0.01192 2.01734 A32 1.97426 0.00175 0.00016 0.00706 0.00721 1.98147 A33 1.83292 -0.00034 -0.00014 0.00204 0.00190 1.83482 A34 1.91890 -0.00066 0.00002 -0.00305 -0.00303 1.91587 A35 1.92682 -0.00036 0.00045 -0.00251 -0.00207 1.92475 A36 1.92097 -0.00052 -0.00063 -0.00070 -0.00134 1.91963 A37 1.88643 0.00008 0.00018 -0.00320 -0.00303 1.88340 A38 1.93414 0.00014 -0.00023 0.00145 0.00122 1.93537 A39 1.90502 0.00005 -0.00017 0.00137 0.00120 1.90622 A40 1.90043 -0.00013 0.00019 -0.00167 -0.00147 1.89896 A41 1.92091 -0.00013 0.00005 -0.00095 -0.00090 1.92001 A42 1.92675 0.00002 0.00001 0.00008 0.00009 1.92684 A43 1.87543 0.00005 0.00015 -0.00033 -0.00018 1.87525 A44 1.94132 0.00003 -0.00008 0.00062 0.00054 1.94186 A45 1.93917 -0.00006 -0.00008 -0.00016 -0.00024 1.93893 A46 1.93699 0.00005 0.00000 0.00032 0.00032 1.93731 A47 1.88130 0.00000 -0.00002 0.00001 0.00000 1.88130 A48 1.88099 -0.00001 0.00005 0.00006 0.00011 1.88110 A49 1.88149 -0.00002 0.00014 -0.00090 -0.00076 1.88073 D1 2.54548 0.00016 0.00127 -0.00372 -0.00246 2.54302 D2 -0.55668 -0.00014 0.00181 -0.02152 -0.01970 -0.57638 D3 -1.65691 0.00018 0.00143 -0.00411 -0.00268 -1.65959 D4 1.52412 -0.00012 0.00198 -0.02191 -0.01992 1.50419 D5 0.44630 0.00001 0.00177 -0.00752 -0.00576 0.44054 D6 -2.65586 -0.00028 0.00232 -0.02533 -0.02300 -2.67886 D7 -3.05832 -0.00031 0.00169 -0.02198 -0.02026 -3.07858 D8 0.01165 -0.00029 0.00099 -0.02186 -0.02084 -0.00919 D9 0.04474 -0.00002 0.00115 -0.00454 -0.00339 0.04134 D10 3.11470 0.00001 0.00046 -0.00442 -0.00397 3.11074 D11 3.08794 0.00028 -0.00096 0.01717 0.01625 3.10420 D12 -0.03039 0.00019 -0.00088 0.01458 0.01374 -0.01665 D13 -0.01552 0.00003 -0.00044 0.00011 -0.00033 -0.01585 D14 -3.13385 -0.00006 -0.00035 -0.00248 -0.00284 -3.13670 D15 -0.03933 -0.00001 -0.00097 0.00547 0.00450 -0.03483 D16 3.09470 -0.00033 -0.00187 -0.00713 -0.00902 3.08568 D17 -3.11054 0.00017 -0.00027 0.00602 0.00576 -3.10478 D18 0.02350 -0.00015 -0.00118 -0.00658 -0.00776 0.01574 D19 1.34574 -0.00197 -0.00478 -0.06685 -0.07162 1.27412 D20 -1.86486 -0.00206 -0.00545 -0.06709 -0.07255 -1.93742 D21 0.00445 0.00005 0.00007 -0.00192 -0.00186 0.00259 D22 3.13781 -0.00008 0.00022 -0.00620 -0.00597 3.13184 D23 -3.12956 0.00036 0.00097 0.01071 0.01166 -3.11790 D24 0.00381 0.00023 0.00112 0.00643 0.00754 0.01135 D25 1.41047 0.00029 0.00026 0.01747 0.01773 1.42820 D26 -2.78424 0.00019 0.00030 0.01611 0.01641 -2.76782 D27 -0.67324 0.00023 -0.00021 0.01864 0.01844 -0.65480 D28 -1.73889 -0.00003 -0.00067 0.00451 0.00384 -1.73505 D29 0.34958 -0.00013 -0.00063 0.00316 0.00253 0.35211 D30 2.46058 -0.00010 -0.00114 0.00569 0.00455 2.46514 D31 0.02365 -0.00003 0.00062 -0.00231 -0.00170 0.02195 D32 3.13972 -0.00005 0.00023 -0.00134 -0.00110 3.13861 D33 -3.10962 0.00010 0.00046 0.00201 0.00246 -3.10717 D34 0.00644 0.00008 0.00008 0.00298 0.00306 0.00950 D35 -0.01795 -0.00002 -0.00043 0.00323 0.00281 -0.01513 D36 3.10012 0.00007 -0.00051 0.00583 0.00534 3.10546 D37 -3.13402 0.00001 -0.00004 0.00227 0.00222 -3.13180 D38 -0.01595 0.00010 -0.00012 0.00487 0.00475 -0.01120 D39 1.27792 0.00001 -0.00435 0.02586 0.02150 1.29942 D40 -2.90288 0.00033 -0.00380 0.02809 0.02430 -2.87857 D41 -0.87730 -0.00007 -0.00366 0.02401 0.02035 -0.85695 D42 -3.14029 0.00010 0.00055 -0.01151 -0.01097 3.13193 D43 -1.02207 0.00006 0.00035 -0.01086 -0.01051 -1.03258 D44 1.02041 0.00007 0.00055 -0.01143 -0.01089 1.00952 D45 1.09484 -0.00035 0.00031 -0.01692 -0.01660 1.07824 D46 -3.07012 -0.00039 0.00012 -0.01627 -0.01615 -3.08627 D47 -1.02764 -0.00038 0.00032 -0.01684 -0.01652 -1.04417 D48 -0.98621 0.00011 0.00021 -0.01095 -0.01073 -0.99695 D49 1.13201 0.00006 0.00002 -0.01030 -0.01028 1.12173 D50 -3.10870 0.00008 0.00022 -0.01087 -0.01065 -3.11935 D51 -3.13190 0.00006 0.00005 0.00044 0.00049 -3.13141 D52 -1.03600 0.00005 -0.00008 0.00076 0.00069 -1.03531 D53 1.05724 0.00002 0.00004 -0.00026 -0.00022 1.05703 D54 1.04244 0.00000 0.00038 -0.00160 -0.00122 1.04122 D55 3.13834 -0.00002 0.00025 -0.00127 -0.00102 3.13732 D56 -1.05160 -0.00005 0.00037 -0.00230 -0.00193 -1.05353 D57 -1.02495 0.00001 0.00015 -0.00064 -0.00049 -1.02544 D58 1.07096 -0.00001 0.00002 -0.00032 -0.00030 1.07066 D59 -3.11899 -0.00004 0.00014 -0.00135 -0.00120 -3.12019 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.273172 0.001800 NO RMS Displacement 0.076949 0.001200 NO Predicted change in Energy=-2.340880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019947 0.056889 0.030364 2 6 0 -0.002351 -0.005308 1.533921 3 6 0 1.178443 0.003215 2.274111 4 6 0 1.175750 -0.128405 3.662651 5 6 0 -0.048041 -0.228241 4.309869 6 6 0 -1.234951 -0.201331 3.598741 7 6 0 -1.206262 -0.099480 2.220419 8 1 0 -2.130775 -0.111700 1.655868 9 1 0 -2.180390 -0.282972 4.117286 10 1 0 -0.064463 -0.340079 5.386968 11 6 0 2.465420 -0.188161 4.433369 12 1 0 2.869335 0.810906 4.608131 13 1 0 2.305130 -0.656313 5.403515 14 1 0 3.220651 -0.750548 3.886523 15 8 0 2.388170 0.058720 1.618366 16 6 0 2.715138 1.317289 1.035838 17 6 0 3.132701 2.365404 2.051985 18 6 0 3.481304 3.680979 1.364196 19 1 0 3.791711 4.434566 2.087119 20 1 0 4.296849 3.547281 0.650655 21 1 0 2.622752 4.076488 0.818253 22 1 0 2.318204 2.520246 2.764756 23 1 0 3.991415 1.989698 2.612645 24 1 0 3.536806 1.108193 0.348614 25 1 0 1.868407 1.683796 0.446627 26 1 0 -0.799979 -0.530272 -0.381703 27 1 0 -0.097208 1.080476 -0.333100 28 1 0 0.959871 -0.330851 -0.360057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505007 0.000000 3 C 2.525746 1.393639 0.000000 4 C 3.816244 2.436097 1.394767 0.000000 5 C 4.289532 2.785261 2.387917 1.387993 0.000000 6 C 3.791406 2.412719 2.760608 2.412651 1.383901 7 C 2.514832 1.389082 2.387519 2.784753 2.392458 8 H 2.701165 2.134568 3.368435 3.867889 3.375660 9 H 4.654022 3.390388 3.841999 3.390319 2.141727 10 H 5.371956 3.868062 3.369354 2.134527 1.083014 11 C 5.042503 3.811840 2.520977 1.503604 2.516813 12 H 5.444585 4.285272 2.993181 2.155103 3.111249 13 H 5.882301 4.552147 3.390807 2.141213 2.629966 14 H 5.076063 4.059293 2.708993 2.149139 3.337121 15 O 2.851356 2.392868 1.377142 2.384130 3.641656 16 C 3.140643 3.063021 2.370980 3.370444 4.554460 17 C 4.370976 3.964495 3.073825 3.555698 4.684246 18 C 5.185955 5.074778 4.433629 5.010977 6.034507 19 H 6.133555 5.866295 5.147913 5.490561 6.436310 20 H 5.555131 5.646607 4.992041 5.685424 6.820740 21 H 4.853096 4.905549 4.560384 5.278782 6.152659 22 H 4.339010 3.643948 2.806284 3.021054 3.942166 23 H 5.116296 4.592806 3.460279 3.676526 4.910909 24 H 3.684402 3.894929 3.238887 4.252834 5.507153 25 H 2.497380 2.744999 2.576840 3.755883 4.717341 26 H 1.089420 2.140423 3.354416 4.519049 4.761038 27 H 1.092503 2.161873 3.096018 4.364384 4.824140 28 H 1.089141 2.149186 2.664248 4.033580 4.778559 6 7 8 9 10 6 C 0.000000 7 C 1.382378 0.000000 8 H 2.141329 1.083324 0.000000 9 H 1.081392 2.140257 2.467868 0.000000 10 H 2.141740 3.374703 4.271172 2.468300 0.000000 11 C 3.793353 4.287920 5.370788 4.657516 2.707903 12 H 4.346109 4.810453 5.879469 5.190109 3.246310 13 H 3.999549 4.772005 5.832556 4.681203 2.390659 14 H 4.498538 4.774656 5.832812 5.426152 3.634803 15 O 4.137211 3.647935 4.522312 5.218533 4.514068 16 C 4.947513 4.334495 5.090120 6.001863 5.422674 17 C 5.296883 4.993057 5.830706 6.285563 5.353841 18 C 6.504506 6.082620 6.779743 7.439570 6.702542 19 H 7.003133 6.749449 7.478660 7.876721 6.968236 20 H 7.303706 6.785813 7.464111 8.285107 7.520989 21 H 6.396306 5.836619 6.390504 7.277272 6.899301 22 H 4.552738 4.425056 5.286793 5.470349 4.553521 23 H 5.752208 5.615545 6.543127 6.746863 5.438279 24 H 5.920122 5.240116 5.942939 6.987457 6.360161 25 H 4.808364 3.972405 4.547475 5.808156 5.677943 26 H 4.017628 2.668649 2.469396 4.712493 5.818481 27 H 4.289157 3.023700 3.084263 5.099469 5.893915 28 H 4.528366 3.377058 3.696495 5.469015 5.837606 11 12 13 14 15 11 C 0.000000 12 H 1.091707 0.000000 13 H 1.089056 1.761730 0.000000 14 H 1.088895 1.755642 1.774352 0.000000 15 O 2.826863 3.120256 3.852988 2.548033 0.000000 16 C 3.724507 3.611299 4.810386 3.557794 1.424867 17 C 3.554848 3.003283 4.587853 3.616963 2.462345 18 C 5.042033 4.374351 6.042482 5.105733 3.792138 19 H 5.351032 4.509678 6.255034 5.518095 4.619273 20 H 5.622863 5.018681 6.650325 5.486381 4.092625 21 H 5.592946 5.008793 6.597342 5.750830 4.103373 22 H 3.184558 2.573639 4.129618 3.573634 2.716287 23 H 3.222850 2.574991 4.199272 3.118620 2.699567 24 H 4.417423 4.321734 5.493863 4.008949 2.008241 25 H 4.444633 4.368285 5.498871 4.425775 2.069783 26 H 5.827931 6.337276 6.567065 5.867856 3.809393 27 H 5.558393 5.769646 6.457277 5.671513 3.321040 28 H 5.026328 5.443580 5.927429 4.829152 2.471025 16 17 18 19 20 16 C 0.000000 17 C 1.518373 0.000000 18 C 2.506364 1.524899 0.000000 19 H 3.461447 2.171856 1.089432 0.000000 20 H 2.760985 2.171589 1.091847 1.762347 0.000000 21 H 2.769306 2.170243 1.091601 1.762017 1.763732 22 H 2.143319 1.093355 2.159091 2.508991 3.072338 23 H 2.137133 1.092192 2.163163 2.508673 2.523641 24 H 1.091391 2.155308 2.766534 3.761931 2.572556 25 H 1.094738 2.154113 2.726189 3.735913 3.067822 26 H 4.216510 5.456533 6.253973 7.199188 6.608317 27 H 3.136776 4.215683 4.738056 5.677241 5.134261 28 H 2.783138 4.220063 5.042366 6.059471 5.215062 21 22 23 24 25 21 H 0.000000 22 H 2.510680 0.000000 23 H 3.073724 1.761890 0.000000 24 H 3.141151 3.052315 2.471752 0.000000 25 H 2.536162 2.505132 3.048339 1.767619 0.000000 26 H 5.863209 5.378562 6.186584 4.693147 3.564900 27 H 4.207123 4.183762 5.120638 3.697507 2.199003 28 H 4.855742 4.442779 4.838612 3.035401 2.352655 26 27 28 26 H 0.000000 27 H 1.758056 0.000000 28 H 1.771244 1.763516 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557610 2.551636 -0.463748 2 6 0 -1.099136 1.196138 -0.097111 3 6 0 -0.440999 0.028631 -0.479228 4 6 0 -0.969538 -1.233859 -0.210640 5 6 0 -2.163551 -1.309136 0.493058 6 6 0 -2.815720 -0.163882 0.915258 7 6 0 -2.287672 1.077140 0.611952 8 1 0 -2.810985 1.977436 0.910621 9 1 0 -3.746743 -0.239023 1.460199 10 1 0 -2.589911 -2.282834 0.700540 11 6 0 -0.277538 -2.477766 -0.695050 12 1 0 0.537063 -2.763847 -0.026912 13 1 0 -0.979754 -3.309083 -0.738021 14 1 0 0.154050 -2.324185 -1.682895 15 8 0 0.720041 0.115677 -1.214707 16 6 0 1.869785 0.559119 -0.499379 17 6 0 2.448606 -0.492941 0.429918 18 6 0 3.681270 0.039176 1.152904 19 1 0 4.107649 -0.714578 1.813902 20 1 0 4.455486 0.336559 0.442775 21 1 0 3.432677 0.912119 1.759341 22 1 0 1.687404 -0.789171 1.156721 23 1 0 2.703742 -1.378446 -0.156317 24 1 0 2.597387 0.826884 -1.267515 25 1 0 1.627810 1.465057 0.065578 26 1 0 -1.376836 3.245365 -0.649344 27 1 0 0.051448 2.973666 0.339061 28 1 0 0.061803 2.493122 -1.357688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3030003 0.6974242 0.5452565 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.3616020259 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.75D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 8.72D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999405 0.020905 -0.001542 0.027388 Ang= 3.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -503.947970846 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0039 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 -0.000826944 -0.000815673 -0.000308229 2 6 -0.000489131 0.001320073 -0.002180172 3 6 0.001845492 0.000713105 -0.001789872 4 6 0.002509201 -0.000672200 0.000894705 5 6 0.000085907 -0.000344153 0.001814259 6 6 -0.002198726 -0.000173774 0.001196446 7 6 -0.001887498 0.000085580 -0.001713336 8 1 -0.000762568 -0.000050524 -0.000339147 9 1 -0.000839759 -0.000024570 0.000445203 10 1 0.000027649 0.000006569 0.000867341 11 6 0.000307730 0.000458703 -0.000557520 12 1 0.000327975 0.000925346 -0.000282948 13 1 0.000007879 -0.000225481 0.000362619 14 1 0.000227294 -0.000214047 -0.000091415 15 8 0.002302964 -0.000078538 0.001839194 16 6 -0.000739412 -0.000027794 -0.000510466 17 6 -0.000050464 -0.000740433 0.000472639 18 6 0.000020438 -0.000135203 -0.000048814 19 1 0.000050014 0.000220467 0.000235522 20 1 0.000208234 -0.000062065 -0.000182981 21 1 -0.000273660 0.000113654 -0.000160954 22 1 -0.000432689 -0.000400651 0.000426988 23 1 0.000160130 -0.000247650 0.000447859 24 1 0.000352520 0.000108399 -0.000424986 25 1 0.000978622 0.001047052 0.000353483 26 1 -0.000325042 -0.000340244 -0.000247105 27 1 -0.000434656 0.000100916 -0.000075034 28 1 -0.000151501 -0.000546865 -0.000443282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509201 RMS 0.000832984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006192700 RMS 0.001363490 Search for a local minimum. Step number 3 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.89D-04 DEPred=-2.34D-04 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.35D-01 DXMaxT set to 1.54D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70025. Iteration 1 RMS(Cart)= 0.05359319 RMS(Int)= 0.00039553 Iteration 2 RMS(Cart)= 0.00085134 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84405 0.00098 0.00030 0.00000 0.00030 2.84435 R2 2.05871 0.00052 0.00096 0.00000 0.00096 2.05966 R3 2.06453 0.00017 0.00042 0.00000 0.00042 2.06495 R4 2.05818 0.00022 0.00093 0.00000 0.00093 2.05911 R5 2.63360 0.00570 0.00387 0.00000 0.00387 2.63746 R6 2.62499 0.00323 0.00296 0.00000 0.00296 2.62795 R7 2.63573 0.00152 0.00135 0.00000 0.00135 2.63707 R8 2.60242 0.00112 0.00405 0.00000 0.00405 2.60647 R9 2.62293 0.00277 0.00291 0.00000 0.00291 2.62584 R10 2.84140 0.00042 -0.00025 0.00000 -0.00025 2.84115 R11 2.61519 0.00299 0.00292 0.00000 0.00292 2.61811 R12 2.04660 0.00086 0.00135 0.00000 0.00135 2.04795 R13 2.61231 0.00313 0.00345 0.00000 0.00346 2.61577 R14 2.04353 0.00095 0.00133 0.00000 0.00133 2.04486 R15 2.04719 0.00083 0.00127 0.00000 0.00127 2.04845 R16 2.06303 0.00092 0.00105 0.00000 0.00105 2.06408 R17 2.05802 0.00042 0.00097 0.00000 0.00097 2.05899 R18 2.05771 0.00031 0.00069 0.00000 0.00069 2.05840 R19 2.69261 -0.00031 0.00698 0.00000 0.00698 2.69959 R20 2.86931 -0.00017 -0.00040 0.00000 -0.00040 2.86891 R21 2.06243 0.00051 0.00039 0.00000 0.00039 2.06282 R22 2.06875 -0.00060 -0.00062 0.00000 -0.00062 2.06813 R23 2.88164 0.00018 0.00084 0.00000 0.00084 2.88248 R24 2.06614 0.00054 0.00043 0.00000 0.00043 2.06657 R25 2.06394 0.00044 0.00042 0.00000 0.00042 2.06437 R26 2.05873 0.00032 0.00066 0.00000 0.00066 2.05939 R27 2.06329 0.00029 0.00045 0.00000 0.00045 2.06374 R28 2.06283 0.00033 0.00052 0.00000 0.00052 2.06335 A1 1.92245 -0.00021 -0.00136 0.00000 -0.00136 1.92110 A2 1.94927 0.00002 0.00168 0.00000 0.00168 1.95095 A3 1.93499 0.00060 -0.00020 0.00000 -0.00020 1.93479 A4 1.87384 -0.00015 -0.00002 0.00000 -0.00002 1.87381 A5 1.89869 -0.00044 -0.00103 0.00000 -0.00103 1.89766 A6 1.88266 0.00015 0.00091 0.00000 0.00091 1.88357 A7 2.11508 0.00345 0.00327 0.00000 0.00328 2.11836 A8 2.10526 -0.00283 -0.00231 0.00000 -0.00230 2.10296 A9 2.06265 -0.00064 -0.00128 0.00000 -0.00127 2.06138 A10 2.12532 -0.00049 0.00054 0.00000 0.00053 2.12585 A11 2.08474 0.00619 0.00591 0.00000 0.00591 2.09065 A12 2.07092 -0.00570 -0.00640 0.00000 -0.00640 2.06452 A13 2.06316 0.00092 0.00046 0.00000 0.00046 2.06362 A14 2.10876 -0.00209 -0.00175 0.00000 -0.00174 2.10701 A15 2.11108 0.00119 0.00141 0.00000 0.00142 2.11249 A16 2.11202 -0.00004 -0.00014 0.00000 -0.00014 2.11188 A17 2.07664 -0.00003 -0.00003 0.00000 -0.00003 2.07661 A18 2.09446 0.00007 0.00020 0.00000 0.00020 2.09466 A19 2.08976 -0.00018 -0.00065 0.00000 -0.00065 2.08912 A20 2.09666 0.00010 0.00053 0.00000 0.00053 2.09719 A21 2.09649 0.00008 0.00011 0.00000 0.00011 2.09660 A22 2.11267 0.00042 0.00095 0.00000 0.00095 2.11362 A23 2.07471 -0.00009 -0.00015 0.00000 -0.00015 2.07456 A24 2.09562 -0.00033 -0.00083 0.00000 -0.00083 2.09479 A25 1.94231 -0.00039 -0.00006 0.00000 -0.00006 1.94225 A26 1.92565 0.00020 -0.00032 0.00000 -0.00032 1.92533 A27 1.93692 0.00005 -0.00024 0.00000 -0.00024 1.93668 A28 1.88099 0.00024 0.00094 0.00000 0.00094 1.88193 A29 1.87175 0.00001 0.00056 0.00000 0.00056 1.87230 A30 1.90438 -0.00009 -0.00083 0.00000 -0.00083 1.90356 A31 2.01734 -0.00041 -0.00835 0.00000 -0.00835 2.00899 A32 1.98147 -0.00467 -0.00505 0.00000 -0.00505 1.97642 A33 1.83482 0.00150 -0.00133 0.00000 -0.00133 1.83349 A34 1.91587 0.00264 0.00212 0.00000 0.00212 1.91800 A35 1.92475 0.00101 0.00145 0.00000 0.00145 1.92620 A36 1.91963 0.00008 0.00094 0.00000 0.00094 1.92057 A37 1.88340 -0.00033 0.00212 0.00000 0.00212 1.88552 A38 1.93537 0.00000 -0.00086 0.00000 -0.00086 1.93451 A39 1.90622 -0.00031 -0.00084 0.00000 -0.00084 1.90538 A40 1.89896 0.00003 0.00103 0.00000 0.00103 1.89999 A41 1.92001 0.00030 0.00063 0.00000 0.00063 1.92064 A42 1.92684 0.00009 -0.00006 0.00000 -0.00006 1.92678 A43 1.87525 -0.00013 0.00013 0.00000 0.00013 1.87538 A44 1.94186 -0.00002 -0.00038 0.00000 -0.00038 1.94148 A45 1.93893 -0.00003 0.00017 0.00000 0.00017 1.93910 A46 1.93731 -0.00001 -0.00022 0.00000 -0.00022 1.93708 A47 1.88130 0.00004 0.00000 0.00000 0.00000 1.88130 A48 1.88110 0.00001 -0.00008 0.00000 -0.00008 1.88102 A49 1.88073 0.00002 0.00053 0.00000 0.00053 1.88126 D1 2.54302 -0.00030 0.00172 0.00000 0.00172 2.54474 D2 -0.57638 0.00037 0.01380 0.00000 0.01379 -0.56259 D3 -1.65959 -0.00062 0.00188 0.00000 0.00188 -1.65772 D4 1.50419 0.00005 0.01395 0.00000 0.01395 1.51814 D5 0.44054 -0.00001 0.00403 0.00000 0.00404 0.44457 D6 -2.67886 0.00066 0.01611 0.00000 0.01611 -2.66275 D7 -3.07858 0.00084 0.01419 0.00000 0.01418 -3.06440 D8 -0.00919 0.00075 0.01459 0.00000 0.01459 0.00540 D9 0.04134 0.00016 0.00238 0.00000 0.00238 0.04372 D10 3.11074 0.00006 0.00278 0.00000 0.00278 3.11351 D11 3.10420 -0.00076 -0.01138 0.00000 -0.01139 3.09281 D12 -0.01665 -0.00050 -0.00962 0.00000 -0.00963 -0.02628 D13 -0.01585 -0.00015 0.00023 0.00000 0.00023 -0.01562 D14 -3.13670 0.00010 0.00199 0.00000 0.00199 -3.13470 D15 -0.03483 -0.00005 -0.00315 0.00000 -0.00315 -0.03799 D16 3.08568 0.00052 0.00632 0.00000 0.00632 3.09200 D17 -3.10478 -0.00042 -0.00403 0.00000 -0.00404 -3.10882 D18 0.01574 0.00014 0.00543 0.00000 0.00543 0.02117 D19 1.27412 0.00411 0.05015 0.00000 0.05015 1.32427 D20 -1.93742 0.00421 0.05080 0.00000 0.05080 -1.88661 D21 0.00259 -0.00009 0.00130 0.00000 0.00130 0.00389 D22 3.13184 0.00018 0.00418 0.00000 0.00418 3.13602 D23 -3.11790 -0.00062 -0.00817 0.00000 -0.00816 -3.12606 D24 0.01135 -0.00034 -0.00528 0.00000 -0.00528 0.00607 D25 1.42820 -0.00054 -0.01241 0.00000 -0.01241 1.41578 D26 -2.76782 -0.00037 -0.01149 0.00000 -0.01149 -2.77932 D27 -0.65480 -0.00032 -0.01291 0.00000 -0.01291 -0.66771 D28 -1.73505 0.00004 -0.00269 0.00000 -0.00269 -1.73774 D29 0.35211 0.00021 -0.00177 0.00000 -0.00177 0.35034 D30 2.46514 0.00026 -0.00319 0.00000 -0.00319 2.46195 D31 0.02195 0.00012 0.00119 0.00000 0.00119 0.02314 D32 3.13861 0.00010 0.00077 0.00000 0.00077 3.13938 D33 -3.10717 -0.00016 -0.00172 0.00000 -0.00172 -3.10889 D34 0.00950 -0.00018 -0.00214 0.00000 -0.00214 0.00735 D35 -0.01513 0.00003 -0.00197 0.00000 -0.00197 -0.01711 D36 3.10546 -0.00023 -0.00374 0.00000 -0.00374 3.10172 D37 -3.13180 0.00004 -0.00156 0.00000 -0.00156 -3.13335 D38 -0.01120 -0.00021 -0.00333 0.00000 -0.00333 -0.01453 D39 1.29942 -0.00014 -0.01506 0.00000 -0.01505 1.28436 D40 -2.87857 -0.00056 -0.01702 0.00000 -0.01702 -2.89559 D41 -0.85695 0.00111 -0.01425 0.00000 -0.01425 -0.87120 D42 3.13193 -0.00019 0.00768 0.00000 0.00768 3.13961 D43 -1.03258 -0.00001 0.00736 0.00000 0.00736 -1.02522 D44 1.00952 -0.00032 0.00762 0.00000 0.00762 1.01715 D45 1.07824 0.00023 0.01162 0.00000 0.01162 1.08986 D46 -3.08627 0.00040 0.01131 0.00000 0.01131 -3.07496 D47 -1.04417 0.00009 0.01157 0.00000 0.01157 -1.03260 D48 -0.99695 -0.00004 0.00752 0.00000 0.00752 -0.98943 D49 1.12173 0.00013 0.00720 0.00000 0.00720 1.12893 D50 -3.11935 -0.00018 0.00746 0.00000 0.00746 -3.11189 D51 -3.13141 -0.00011 -0.00034 0.00000 -0.00034 -3.13175 D52 -1.03531 -0.00010 -0.00048 0.00000 -0.00048 -1.03579 D53 1.05703 -0.00010 0.00015 0.00000 0.00015 1.05718 D54 1.04122 0.00008 0.00085 0.00000 0.00085 1.04208 D55 3.13732 0.00009 0.00072 0.00000 0.00072 3.13804 D56 -1.05353 0.00009 0.00135 0.00000 0.00135 -1.05218 D57 -1.02544 0.00000 0.00035 0.00000 0.00035 -1.02510 D58 1.07066 0.00001 0.00021 0.00000 0.00021 1.07087 D59 -3.12019 0.00001 0.00084 0.00000 0.00084 -3.11935 Item Value Threshold Converged? Maximum Force 0.006193 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.191274 0.001800 NO RMS Displacement 0.053829 0.001200 NO Predicted change in Energy=-5.592119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017026 -0.003398 0.007831 2 6 0 -0.019474 -0.021008 1.512891 3 6 0 1.170506 0.003766 2.241774 4 6 0 1.183084 -0.103598 3.633059 5 6 0 -0.034564 -0.191843 4.296647 6 6 0 -1.230735 -0.178564 3.597749 7 6 0 -1.216642 -0.103741 2.215638 8 1 0 -2.147920 -0.130338 1.661512 9 1 0 -2.171163 -0.250122 4.128225 10 1 0 -0.038717 -0.280912 5.376699 11 6 0 2.482186 -0.137874 4.389090 12 1 0 2.885132 0.867421 4.530692 13 1 0 2.335102 -0.580056 5.373979 14 1 0 3.232390 -0.713929 3.848870 15 8 0 2.379123 0.051744 1.578922 16 6 0 2.719881 1.326380 1.031218 17 6 0 3.139381 2.337587 2.083025 18 6 0 3.492925 3.674702 1.439753 19 1 0 3.804620 4.402776 2.188337 20 1 0 4.309307 3.562603 0.723093 21 1 0 2.635801 4.090932 0.906571 22 1 0 2.323637 2.470224 2.799187 23 1 0 3.996314 1.940953 2.632316 24 1 0 3.544819 1.128376 0.344303 25 1 0 1.880283 1.717788 0.448463 26 1 0 -0.846747 -0.597782 -0.374542 27 1 0 -0.132668 1.009306 -0.386004 28 1 0 0.914749 -0.410910 -0.383365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505164 0.000000 3 C 2.529977 1.395685 0.000000 4 C 3.820024 2.438869 1.395479 0.000000 5 C 4.292990 2.789035 2.390181 1.389534 0.000000 6 C 3.793584 2.416321 2.763670 2.415241 1.385446 7 C 2.514669 1.390651 2.389710 2.787071 2.394926 8 H 2.700275 2.136428 3.371445 3.870828 3.378461 9 H 4.656053 3.394442 3.845765 3.393764 2.144019 10 H 5.376079 3.872588 3.372094 2.136473 1.083726 11 C 5.045748 3.813723 2.520225 1.503470 2.519025 12 H 5.443998 4.281724 2.987472 2.155362 3.114714 13 H 5.887324 4.556816 3.392321 2.141252 2.631857 14 H 5.081057 4.063442 2.710943 2.149124 3.338573 15 O 2.865815 2.400608 1.379286 2.382041 3.642973 16 C 3.210341 3.090555 2.369666 3.343076 4.533762 17 C 4.444046 3.983263 3.057513 3.491287 4.622993 18 C 5.281910 5.099075 4.417311 4.941812 5.962818 19 H 6.226873 5.886407 5.127641 5.409905 6.347821 20 H 5.652001 5.674891 4.982347 5.628694 6.762793 21 H 4.960722 4.932156 4.542552 5.209434 6.079937 22 H 4.403315 3.653897 2.779179 2.936113 3.858769 23 H 5.174487 4.607489 3.448247 3.618831 4.854565 24 H 3.752448 3.923120 3.240757 4.232195 5.493268 25 H 2.599312 2.786664 2.580236 3.734325 4.703387 26 H 1.089926 2.139965 3.358017 4.519436 4.758618 27 H 1.092725 2.163368 3.100740 4.372943 4.835247 28 H 1.089635 2.149553 2.669966 4.037091 4.780345 6 7 8 9 10 6 C 0.000000 7 C 1.384206 0.000000 8 H 2.143028 1.083994 0.000000 9 H 1.082096 2.142552 2.469729 0.000000 10 H 2.143839 3.378047 4.274813 2.471226 0.000000 11 C 3.796532 4.290266 5.373790 4.662006 2.711233 12 H 4.347968 4.809072 5.878718 5.193939 3.253197 13 H 4.003921 4.776702 5.837992 4.686917 2.392596 14 H 4.502129 4.778458 5.837196 5.430612 3.636195 15 O 4.142436 3.655011 4.531456 5.224478 4.514390 16 C 4.945634 4.352506 5.120038 5.999927 5.392259 17 C 5.265293 4.995257 5.850118 6.251476 5.273057 18 C 6.466650 6.087581 6.807837 7.396892 6.604462 19 H 6.951972 6.747037 7.500626 7.818095 6.846446 20 H 7.276815 6.797490 7.497614 8.253986 7.438680 21 H 6.357762 5.843822 6.424410 7.233997 6.800597 22 H 4.504147 4.415812 5.296419 5.419396 4.448936 23 H 5.722452 5.615096 6.556243 6.713891 5.361884 24 H 5.924434 5.262273 5.977181 6.992194 6.336627 25 H 4.815868 4.003975 4.594941 5.816144 5.653748 26 H 4.012765 2.662693 2.461112 4.706364 5.816364 27 H 4.299660 3.030250 3.090688 5.110762 5.906119 28 H 4.528393 3.375203 3.693262 5.468377 5.839891 11 12 13 14 15 11 C 0.000000 12 H 1.092262 0.000000 13 H 1.089570 1.763195 0.000000 14 H 1.089259 1.756741 1.774544 0.000000 15 O 2.818443 3.103920 3.847540 2.543026 0.000000 16 C 3.670946 3.533308 4.758374 3.516346 1.428563 17 C 3.446411 2.866549 4.471004 3.526841 2.461135 18 C 4.925030 4.219495 5.909454 5.013163 3.792854 19 H 5.216287 4.339449 6.093965 5.409758 4.618972 20 H 5.520094 4.877508 6.533747 5.405456 4.096850 21 H 5.480360 4.856690 6.470416 5.665662 4.102801 22 H 3.058612 2.425358 3.991728 3.473686 2.709459 23 H 3.114541 2.447658 4.078214 3.018606 2.700750 24 H 4.369541 4.246073 5.447917 3.971611 2.010540 25 H 4.397080 4.289223 5.454141 4.393655 2.074242 26 H 5.829709 6.335224 6.570386 5.872824 3.826767 27 H 5.563723 5.770714 6.464779 5.676911 3.329708 28 H 5.030679 5.446512 5.932371 4.834780 2.491789 16 17 18 19 20 16 C 0.000000 17 C 1.518163 0.000000 18 C 2.505816 1.525342 0.000000 19 H 3.461184 2.172243 1.089781 0.000000 20 H 2.760780 2.172281 1.092084 1.762821 0.000000 21 H 2.768637 2.170681 1.091876 1.762472 1.764488 22 H 2.142686 1.093581 2.160107 2.510220 3.073490 23 H 2.137872 1.092416 2.163676 2.508872 2.524449 24 H 1.091596 2.156322 2.772450 3.766915 2.579415 25 H 1.094408 2.154360 2.722642 3.733549 3.062502 26 H 4.289452 5.526775 6.354411 7.294460 6.715542 27 H 3.200951 4.308914 4.856197 5.800440 5.242191 28 H 2.877103 4.311183 5.163620 6.175481 5.341917 21 22 23 24 25 21 H 0.000000 22 H 2.511202 0.000000 23 H 3.074346 1.762334 0.000000 24 H 3.149475 3.052589 2.469642 0.000000 25 H 2.532287 2.507713 3.049033 1.768880 0.000000 26 H 5.979417 5.434755 6.240321 4.773072 3.670953 27 H 4.339538 4.279388 5.198722 3.751192 2.291343 28 H 4.989241 4.518245 4.911377 3.133077 2.481038 26 27 28 26 H 0.000000 27 H 1.758628 0.000000 28 H 1.771402 1.764681 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712704 2.565955 -0.429205 2 6 0 -1.162117 1.173571 -0.075916 3 6 0 -0.438877 0.051414 -0.482886 4 6 0 -0.894039 -1.245023 -0.239082 5 6 0 -2.079266 -1.403434 0.468694 6 6 0 -2.794622 -0.305136 0.917544 7 6 0 -2.339775 0.971427 0.635539 8 1 0 -2.914575 1.834254 0.952049 9 1 0 -3.717148 -0.444244 1.465747 10 1 0 -2.446600 -2.404839 0.660307 11 6 0 -0.127415 -2.435856 -0.743688 12 1 0 0.708584 -2.677868 -0.083710 13 1 0 -0.776267 -3.309697 -0.794250 14 1 0 0.286561 -2.242384 -1.732464 15 8 0 0.716504 0.210908 -1.219150 16 6 0 1.856220 0.641117 -0.472986 17 6 0 2.443703 -0.449086 0.405159 18 6 0 3.656233 0.067272 1.173152 19 1 0 4.089233 -0.713248 1.798388 20 1 0 4.433601 0.417947 0.490968 21 1 0 3.381730 0.900799 1.822823 22 1 0 1.678521 -0.798704 1.103860 23 1 0 2.724393 -1.296647 -0.224307 24 1 0 2.583264 0.957543 -1.223228 25 1 0 1.595742 1.512891 0.135200 26 1 0 -1.578057 3.208431 -0.591464 27 1 0 -0.118328 3.015233 0.370117 28 1 0 -0.106730 2.559935 -1.334778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2975617 0.7011249 0.5479003 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.4727844710 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.77D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.00D-07 NBFU= 419 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.006341 -0.000480 0.008322 Ang= 1.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 -0.014567 0.001062 -0.019069 Ang= -2.75 deg. 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(RM062X) = -503.948318473 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0040 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 0.000171050 -0.000148097 -0.000236999 2 6 -0.000263938 0.000167190 -0.000949950 3 6 0.002159676 -0.000017129 -0.001266584 4 6 0.000639395 0.000157468 0.000746093 5 6 0.000203310 -0.000096158 0.001182789 6 6 -0.001047257 0.000024375 0.000465772 7 6 -0.001044792 0.000072934 -0.000685377 8 1 -0.000322579 -0.000013097 -0.000200806 9 1 -0.000320822 -0.000068059 0.000227797 10 1 -0.000014862 -0.000006490 0.000343288 11 6 0.000244147 -0.000134542 0.000140964 12 1 0.000028798 0.000080711 0.000074005 13 1 0.000007368 -0.000037570 0.000171219 14 1 0.000163802 -0.000013460 -0.000049855 15 8 0.000085271 0.001640742 0.000052425 16 6 -0.000197464 -0.002491007 0.000746365 17 6 0.000039350 0.000297365 -0.000327947 18 6 -0.000063642 -0.000031826 0.000134154 19 1 0.000033175 0.000075078 0.000060627 20 1 0.000065911 -0.000029733 -0.000096180 21 1 -0.000043545 0.000030004 -0.000091672 22 1 -0.000148554 -0.000064165 0.000127832 23 1 -0.000026904 -0.000150574 0.000133626 24 1 0.000047335 0.000256468 -0.000408828 25 1 -0.000211017 0.000483713 -0.000089731 26 1 -0.000081342 -0.000123804 -0.000133554 27 1 -0.000109136 0.000168194 0.000041928 28 1 0.000007267 -0.000028529 -0.000111403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491007 RMS 0.000531732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793761 RMS 0.000391765 Search for a local minimum. Step number 4 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00528 0.00663 0.00696 0.01136 Eigenvalues --- 0.01483 0.01548 0.02021 0.02034 0.02093 Eigenvalues --- 0.02136 0.02142 0.02156 0.02171 0.03809 Eigenvalues --- 0.04681 0.04821 0.05034 0.05521 0.05543 Eigenvalues --- 0.05850 0.07154 0.07215 0.07242 0.07272 Eigenvalues --- 0.08097 0.11825 0.12008 0.14061 0.15957 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16012 0.21818 0.22052 0.22503 0.23486 Eigenvalues --- 0.24272 0.24955 0.24975 0.25002 0.29684 Eigenvalues --- 0.30570 0.31668 0.31860 0.33834 0.34223 Eigenvalues --- 0.34324 0.34371 0.34423 0.34450 0.34456 Eigenvalues --- 0.34484 0.34534 0.34584 0.34626 0.34663 Eigenvalues --- 0.34694 0.35094 0.35146 0.35301 0.36079 Eigenvalues --- 0.38909 0.41678 0.43020 0.45896 0.46524 Eigenvalues --- 0.47360 0.48111 0.53260 RFO step: Lambda=-5.62770905D-05 EMin= 4.09063814D-03 Quartic linear search produced a step of 0.03706. Iteration 1 RMS(Cart)= 0.00625021 RMS(Int)= 0.00001958 Iteration 2 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84435 0.00045 0.00000 0.00129 0.00129 2.84564 R2 2.05966 0.00017 -0.00002 0.00034 0.00033 2.05999 R3 2.06495 0.00016 -0.00001 0.00034 0.00033 2.06529 R4 2.05911 0.00006 -0.00001 0.00003 0.00001 2.05912 R5 2.63746 0.00179 -0.00006 0.00334 0.00327 2.64074 R6 2.62795 0.00145 -0.00005 0.00251 0.00246 2.63041 R7 2.63707 0.00179 -0.00002 0.00324 0.00322 2.64029 R8 2.60647 -0.00049 -0.00006 -0.00140 -0.00147 2.60500 R9 2.62584 0.00141 -0.00005 0.00238 0.00233 2.62817 R10 2.84115 0.00055 0.00000 0.00153 0.00153 2.84268 R11 2.61811 0.00162 -0.00005 0.00273 0.00268 2.62079 R12 2.04795 0.00034 -0.00002 0.00071 0.00069 2.04863 R13 2.61577 0.00149 -0.00005 0.00244 0.00238 2.61815 R14 2.04486 0.00039 -0.00002 0.00084 0.00082 2.04569 R15 2.04845 0.00038 -0.00002 0.00083 0.00081 2.04926 R16 2.06408 0.00009 -0.00002 0.00020 0.00018 2.06426 R17 2.05899 0.00017 -0.00002 0.00031 0.00030 2.05929 R18 2.05840 0.00015 -0.00001 0.00029 0.00027 2.05868 R19 2.69959 -0.00165 -0.00011 -0.00465 -0.00476 2.69483 R20 2.86891 0.00003 0.00001 0.00013 0.00013 2.86904 R21 2.06282 0.00025 -0.00001 0.00061 0.00060 2.06342 R22 2.06813 0.00038 0.00001 0.00095 0.00096 2.06909 R23 2.88248 0.00002 -0.00001 -0.00004 -0.00005 2.88243 R24 2.06657 0.00019 -0.00001 0.00047 0.00047 2.06704 R25 2.06437 0.00010 -0.00001 0.00025 0.00024 2.06461 R26 2.05939 0.00011 -0.00001 0.00020 0.00018 2.05957 R27 2.06374 0.00011 -0.00001 0.00024 0.00023 2.06397 R28 2.06335 0.00009 -0.00001 0.00017 0.00016 2.06351 A1 1.92110 0.00011 0.00002 0.00062 0.00064 1.92174 A2 1.95095 -0.00020 -0.00003 -0.00135 -0.00138 1.94957 A3 1.93479 0.00017 0.00000 0.00123 0.00123 1.93602 A4 1.87381 0.00000 0.00000 -0.00039 -0.00039 1.87342 A5 1.89766 -0.00011 0.00002 -0.00044 -0.00043 1.89723 A6 1.88357 0.00004 -0.00001 0.00030 0.00028 1.88386 A7 2.11836 -0.00001 -0.00005 0.00001 -0.00004 2.11832 A8 2.10296 -0.00016 0.00004 -0.00070 -0.00066 2.10230 A9 2.06138 0.00018 0.00002 0.00071 0.00073 2.06210 A10 2.12585 -0.00023 -0.00001 -0.00086 -0.00087 2.12498 A11 2.09065 -0.00004 -0.00009 0.00014 0.00005 2.09070 A12 2.06452 0.00027 0.00010 0.00083 0.00093 2.06545 A13 2.06362 0.00004 -0.00001 0.00021 0.00020 2.06382 A14 2.10701 0.00013 0.00003 0.00028 0.00030 2.10732 A15 2.11249 -0.00016 -0.00002 -0.00051 -0.00053 2.11196 A16 2.11188 0.00006 0.00000 0.00019 0.00019 2.11207 A17 2.07661 -0.00002 0.00000 0.00000 0.00000 2.07661 A18 2.09466 -0.00005 0.00000 -0.00019 -0.00019 2.09447 A19 2.08912 0.00003 0.00001 0.00012 0.00013 2.08925 A20 2.09719 -0.00005 -0.00001 -0.00029 -0.00030 2.09689 A21 2.09660 0.00002 0.00000 0.00016 0.00015 2.09676 A22 2.11362 -0.00007 -0.00002 -0.00033 -0.00035 2.11327 A23 2.07456 0.00002 0.00000 0.00007 0.00007 2.07463 A24 2.09479 0.00005 0.00001 0.00025 0.00026 2.09505 A25 1.94225 0.00000 0.00000 -0.00019 -0.00019 1.94207 A26 1.92533 0.00002 0.00001 0.00025 0.00026 1.92559 A27 1.93668 0.00010 0.00000 0.00068 0.00068 1.93736 A28 1.88193 -0.00006 -0.00001 -0.00063 -0.00065 1.88128 A29 1.87230 -0.00005 -0.00001 -0.00037 -0.00038 1.87192 A30 1.90356 -0.00002 0.00001 0.00022 0.00023 1.90379 A31 2.00899 -0.00016 0.00013 0.00053 0.00066 2.00965 A32 1.97642 -0.00042 0.00008 -0.00171 -0.00163 1.97479 A33 1.83349 0.00032 0.00002 0.00374 0.00377 1.83725 A34 1.91800 0.00038 -0.00003 0.00194 0.00190 1.91990 A35 1.92620 0.00012 -0.00002 0.00078 0.00076 1.92696 A36 1.92057 -0.00028 -0.00001 -0.00320 -0.00321 1.91735 A37 1.88552 -0.00007 -0.00003 -0.00124 -0.00127 1.88425 A38 1.93451 0.00015 0.00001 0.00096 0.00097 1.93548 A39 1.90538 -0.00010 0.00001 -0.00088 -0.00087 1.90451 A40 1.89999 -0.00009 -0.00002 -0.00062 -0.00063 1.89936 A41 1.92064 0.00002 -0.00001 0.00053 0.00052 1.92116 A42 1.92678 0.00004 0.00000 0.00089 0.00090 1.92767 A43 1.87538 -0.00002 0.00000 -0.00097 -0.00097 1.87441 A44 1.94148 0.00001 0.00001 0.00022 0.00023 1.94171 A45 1.93910 -0.00003 0.00000 -0.00029 -0.00029 1.93881 A46 1.93708 0.00004 0.00000 0.00022 0.00023 1.93731 A47 1.88130 0.00001 0.00000 0.00007 0.00007 1.88138 A48 1.88102 0.00000 0.00000 0.00016 0.00016 1.88119 A49 1.88126 -0.00002 -0.00001 -0.00040 -0.00041 1.88085 D1 2.54474 0.00000 -0.00003 -0.00605 -0.00608 2.53866 D2 -0.56259 -0.00001 -0.00022 -0.00693 -0.00714 -0.56973 D3 -1.65772 -0.00006 -0.00003 -0.00701 -0.00704 -1.66475 D4 1.51814 -0.00007 -0.00022 -0.00788 -0.00810 1.51004 D5 0.44457 -0.00003 -0.00006 -0.00670 -0.00676 0.43781 D6 -2.66275 -0.00005 -0.00026 -0.00757 -0.00783 -2.67058 D7 -3.06440 -0.00002 -0.00023 -0.00166 -0.00188 -3.06628 D8 0.00540 0.00002 -0.00023 0.00019 -0.00005 0.00535 D9 0.04372 -0.00001 -0.00004 -0.00083 -0.00087 0.04285 D10 3.11351 0.00003 -0.00004 0.00101 0.00097 3.11448 D11 3.09281 0.00001 0.00018 0.00068 0.00086 3.09367 D12 -0.02628 0.00001 0.00015 0.00109 0.00125 -0.02503 D13 -0.01562 0.00000 0.00000 -0.00015 -0.00016 -0.01578 D14 -3.13470 0.00000 -0.00003 0.00026 0.00023 -3.13447 D15 -0.03799 0.00002 0.00005 0.00142 0.00147 -0.03652 D16 3.09200 -0.00002 -0.00010 -0.00054 -0.00064 3.09136 D17 -3.10882 -0.00001 0.00006 -0.00037 -0.00031 -3.10913 D18 0.02117 -0.00005 -0.00009 -0.00233 -0.00242 0.01875 D19 1.32427 -0.00011 -0.00080 -0.00311 -0.00390 1.32037 D20 -1.88661 -0.00009 -0.00081 -0.00140 -0.00220 -1.88881 D21 0.00389 -0.00001 -0.00002 -0.00102 -0.00105 0.00285 D22 3.13602 -0.00001 -0.00007 -0.00090 -0.00096 3.13506 D23 -3.12606 0.00003 0.00013 0.00094 0.00106 -3.12499 D24 0.00607 0.00003 0.00008 0.00106 0.00115 0.00722 D25 1.41578 0.00007 0.00020 0.00590 0.00610 1.42188 D26 -2.77932 0.00001 0.00018 0.00515 0.00533 -2.77399 D27 -0.66771 0.00006 0.00020 0.00604 0.00625 -0.66147 D28 -1.73774 0.00003 0.00004 0.00389 0.00393 -1.73381 D29 0.35034 -0.00003 0.00003 0.00314 0.00317 0.35351 D30 2.46195 0.00003 0.00005 0.00403 0.00408 2.46603 D31 0.02314 0.00001 -0.00002 0.00012 0.00010 0.02324 D32 3.13938 -0.00002 -0.00001 -0.00066 -0.00067 3.13872 D33 -3.10889 0.00000 0.00003 -0.00001 0.00001 -3.10887 D34 0.00735 -0.00002 0.00003 -0.00079 -0.00075 0.00660 D35 -0.01711 0.00000 0.00003 0.00049 0.00052 -0.01658 D36 3.10172 0.00000 0.00006 0.00007 0.00013 3.10185 D37 -3.13335 0.00002 0.00002 0.00127 0.00130 -3.13206 D38 -0.01453 0.00002 0.00005 0.00085 0.00090 -0.01363 D39 1.28436 -0.00006 0.00024 0.00900 0.00923 1.29360 D40 -2.89559 0.00005 0.00027 0.01145 0.01172 -2.88388 D41 -0.87120 0.00032 0.00023 0.01293 0.01316 -0.85804 D42 3.13961 0.00006 -0.00012 -0.00414 -0.00426 3.13534 D43 -1.02522 0.00011 -0.00012 -0.00345 -0.00357 -1.02879 D44 1.01715 -0.00002 -0.00012 -0.00546 -0.00558 1.01157 D45 1.08986 -0.00015 -0.00018 -0.00830 -0.00849 1.08137 D46 -3.07496 -0.00010 -0.00018 -0.00762 -0.00780 -3.08276 D47 -1.03260 -0.00023 -0.00018 -0.00962 -0.00980 -1.04240 D48 -0.98943 0.00004 -0.00012 -0.00526 -0.00538 -0.99481 D49 1.12893 0.00009 -0.00011 -0.00457 -0.00468 1.12425 D50 -3.11189 -0.00004 -0.00012 -0.00657 -0.00669 -3.11858 D51 -3.13175 0.00000 0.00001 -0.00097 -0.00096 -3.13271 D52 -1.03579 0.00000 0.00001 -0.00092 -0.00091 -1.03670 D53 1.05718 -0.00003 0.00000 -0.00147 -0.00147 1.05571 D54 1.04208 0.00002 -0.00001 -0.00083 -0.00085 1.04123 D55 3.13804 0.00002 -0.00001 -0.00079 -0.00080 3.13724 D56 -1.05218 -0.00001 -0.00002 -0.00134 -0.00136 -1.05353 D57 -1.02510 0.00001 -0.00001 -0.00052 -0.00052 -1.02562 D58 1.07087 0.00001 0.00000 -0.00047 -0.00047 1.07039 D59 -3.11935 -0.00002 -0.00001 -0.00102 -0.00103 -3.12038 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.019790 0.001800 NO RMS Displacement 0.006258 0.001200 NO Predicted change in Energy=-2.697644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016509 -0.002786 0.006520 2 6 0 -0.019524 -0.022129 1.512239 3 6 0 1.171615 0.004346 2.242488 4 6 0 1.182562 -0.102575 3.635531 5 6 0 -0.036717 -0.193722 4.298316 6 6 0 -1.233498 -0.182519 3.597616 7 6 0 -1.218461 -0.107007 2.214292 8 1 0 -2.149479 -0.135102 1.658968 9 1 0 -2.174456 -0.256943 4.127645 10 1 0 -0.041883 -0.283314 5.378683 11 6 0 2.481229 -0.136061 4.393951 12 1 0 2.880336 0.870086 4.541019 13 1 0 2.334153 -0.582859 5.376929 14 1 0 3.234947 -0.706703 3.852584 15 8 0 2.379719 0.055539 1.580560 16 6 0 2.715952 1.327638 1.030730 17 6 0 3.143197 2.337576 2.080737 18 6 0 3.498715 3.674026 1.437231 19 1 0 3.814926 4.400931 2.185198 20 1 0 4.312627 3.559633 0.717939 21 1 0 2.641410 4.093110 0.906408 22 1 0 2.330465 2.471799 2.800398 23 1 0 4.000369 1.936975 2.627022 24 1 0 3.534347 1.132773 0.334645 25 1 0 1.871346 1.722627 0.456740 26 1 0 -0.841096 -0.603449 -0.377634 27 1 0 -0.141303 1.009964 -0.384885 28 1 0 0.918597 -0.401373 -0.385937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505846 0.000000 3 C 2.532043 1.397418 0.000000 4 C 3.823278 2.441281 1.397184 0.000000 5 C 4.296088 2.791409 2.392848 1.390767 0.000000 6 C 3.795963 2.418317 2.766922 2.417680 1.386863 7 C 2.515911 1.391953 2.392835 2.790136 2.397331 8 H 2.701417 2.137990 3.374849 3.874321 3.381324 9 H 4.658863 3.396943 3.849453 3.396407 2.145473 10 H 5.379543 3.875321 3.375063 2.137876 1.084089 11 C 5.050348 3.817199 2.522617 1.504280 2.520421 12 H 5.451174 4.287044 2.992069 2.156018 3.114449 13 H 5.890958 4.559610 3.394263 2.142265 2.633602 14 H 5.085241 4.066624 2.712072 2.150433 3.341498 15 O 2.867562 2.401471 1.378508 2.383504 3.645201 16 C 3.207082 3.088130 2.367369 3.343918 4.535288 17 C 4.445606 3.986754 3.058964 3.495113 4.630008 18 C 5.284191 5.103449 4.419319 4.945685 5.970306 19 H 6.230510 5.892312 5.130334 5.414275 6.356984 20 H 5.651404 5.676923 4.982998 5.632177 6.769310 21 H 4.964947 4.937894 4.545701 5.213457 6.087227 22 H 4.408810 3.660803 2.782538 2.939818 3.866822 23 H 5.173491 4.608727 3.447429 3.621725 4.861188 24 H 3.742425 3.917974 3.239709 4.237078 5.497524 25 H 2.596872 2.780942 2.575074 3.729678 4.697957 26 H 1.090098 2.141152 3.359384 4.522341 4.762290 27 H 1.092902 2.163129 3.104531 4.376541 4.836545 28 H 1.089641 2.151039 2.671562 4.041183 4.785182 6 7 8 9 10 6 C 0.000000 7 C 1.385466 0.000000 8 H 2.144674 1.084420 0.000000 9 H 1.082531 2.144139 2.471808 0.000000 10 H 2.145298 3.380650 4.277874 2.472582 0.000000 11 C 3.799408 4.294120 5.378066 4.664862 2.712467 12 H 4.349898 4.813368 5.883507 5.195383 3.251366 13 H 4.006789 4.780144 5.841804 4.689828 2.394844 14 H 4.506304 4.782936 5.842150 5.435033 3.639485 15 O 4.144940 3.657176 4.533886 5.227409 4.517159 16 C 4.946477 4.351854 5.119249 6.001490 5.394953 17 C 5.273259 5.001789 5.856999 6.260895 5.281122 18 C 6.475650 6.095227 6.816210 7.407815 6.612974 19 H 6.963442 6.757022 7.511766 7.832088 6.856783 20 H 7.283937 6.802665 7.503026 8.262844 7.446646 21 H 6.366987 5.852363 6.434030 7.245130 6.808407 22 H 4.514731 4.425906 5.307418 5.431569 4.457156 23 H 5.729544 5.620000 6.561346 6.722620 5.370394 24 H 5.925312 5.259212 5.972204 6.993468 6.343268 25 H 4.809859 3.997932 4.589503 5.810573 5.648873 26 H 4.016688 2.665885 2.465556 4.711206 5.820345 27 H 4.298281 3.027147 3.085657 5.108982 5.907722 28 H 4.533002 3.378588 3.696705 5.473597 5.845281 11 12 13 14 15 11 C 0.000000 12 H 1.092358 0.000000 13 H 1.089727 1.762983 0.000000 14 H 1.089404 1.756688 1.774935 0.000000 15 O 2.821735 3.111017 3.849941 2.544508 0.000000 16 C 3.675428 3.543798 4.762900 3.517209 1.426044 17 C 3.450803 2.876736 4.477541 3.523563 2.457798 18 C 4.928918 4.228235 5.915952 5.009420 3.790270 19 H 5.219352 4.346288 6.100655 5.404116 4.616042 20 H 5.524965 4.888871 6.540702 5.402685 4.093766 21 H 5.484023 4.863679 6.476469 5.663077 4.101822 22 H 3.059914 2.428498 3.996181 3.468149 2.707165 23 H 3.118862 2.460917 4.085073 3.012790 2.694697 24 H 4.381434 4.265010 5.459714 3.981106 2.011443 25 H 4.396397 4.292578 5.453229 4.392358 2.073788 26 H 5.833037 6.341412 6.572490 5.875332 3.826543 27 H 5.570308 5.780519 6.470199 5.683498 3.336084 28 H 5.035825 5.453432 5.936948 4.839810 2.492138 16 17 18 19 20 16 C 0.000000 17 C 1.518232 0.000000 18 C 2.506690 1.525317 0.000000 19 H 3.462033 2.172456 1.089878 0.000000 20 H 2.762066 2.172143 1.092208 1.763048 0.000000 21 H 2.769268 2.170884 1.091960 1.762725 1.764393 22 H 2.142295 1.093828 2.160643 2.510706 3.073919 23 H 2.137561 1.092544 2.164395 2.510115 2.524900 24 H 1.091915 2.157171 2.770367 3.766182 2.577263 25 H 1.094915 2.152472 2.723536 3.733414 3.066377 26 H 4.285461 5.528816 6.358025 7.300032 6.715087 27 H 3.204495 4.316224 4.864881 5.809968 5.249240 28 H 2.868259 4.305249 5.156532 6.169407 5.331749 21 22 23 24 25 21 H 0.000000 22 H 2.512476 0.000000 23 H 3.075094 1.762009 0.000000 24 H 3.144494 3.053237 2.473642 0.000000 25 H 2.532664 2.502954 3.047754 1.768731 0.000000 26 H 5.986174 5.442043 6.238709 4.760915 3.669353 27 H 4.349335 4.288663 5.204265 3.747427 2.294990 28 H 4.983836 4.516771 4.903377 3.116888 2.475724 26 27 28 26 H 0.000000 27 H 1.758654 0.000000 28 H 1.771277 1.765011 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710480 2.567502 -0.429004 2 6 0 -1.162071 1.174768 -0.076967 3 6 0 -0.437755 0.050765 -0.482874 4 6 0 -0.894967 -1.246528 -0.237701 5 6 0 -2.082997 -1.403353 0.468148 6 6 0 -2.799103 -0.303038 0.915239 7 6 0 -2.342264 0.974189 0.633277 8 1 0 -2.917063 1.838136 0.948191 9 1 0 -3.723638 -0.441381 1.461105 10 1 0 -2.451907 -2.404579 0.659723 11 6 0 -0.129325 -2.439589 -0.740944 12 1 0 0.702418 -2.685597 -0.076919 13 1 0 -0.780538 -3.311596 -0.795999 14 1 0 0.290938 -2.246170 -1.727234 15 8 0 0.718915 0.209401 -1.215837 16 6 0 1.854396 0.642632 -0.469784 17 6 0 2.447166 -0.449239 0.402840 18 6 0 3.661024 0.065984 1.169444 19 1 0 4.096671 -0.715979 1.791201 20 1 0 4.436171 0.419741 0.486127 21 1 0 3.387540 0.897517 1.822236 22 1 0 1.683972 -0.802981 1.102026 23 1 0 2.726436 -1.294279 -0.230854 24 1 0 2.581019 0.969974 -1.216205 25 1 0 1.589764 1.508337 0.146142 26 1 0 -1.574605 3.209789 -0.599497 27 1 0 -0.123793 3.017637 0.375739 28 1 0 -0.096439 2.561659 -1.329136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974023 0.7002776 0.5467290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.1355349659 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.80D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.11D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 0.000058 0.000221 Ang= 0.03 deg. 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(RM062X) = -503.948351922 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0041 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 0.000059779 -0.000015118 0.000017869 2 6 -0.000076952 0.000063291 -0.000067681 3 6 0.000359054 -0.000001135 -0.000309583 4 6 0.000056275 -0.000085442 0.000080563 5 6 0.000085564 0.000015358 0.000092506 6 6 -0.000132106 0.000024853 0.000057642 7 6 -0.000066405 0.000028424 -0.000120096 8 1 -0.000046015 -0.000001888 -0.000036172 9 1 -0.000054018 -0.000006014 0.000059704 10 1 -0.000001337 0.000012053 0.000072366 11 6 0.000011380 0.000033625 -0.000071526 12 1 -0.000003411 0.000072966 0.000043057 13 1 -0.000023052 -0.000041128 0.000039786 14 1 0.000019969 -0.000008272 -0.000030874 15 8 0.000075270 0.000328064 0.000183073 16 6 -0.000211780 -0.000746551 0.000180184 17 6 0.000150912 0.000247922 -0.000104628 18 6 -0.000009846 -0.000055055 0.000093270 19 1 0.000007485 0.000032049 0.000010991 20 1 0.000027770 -0.000014216 -0.000030502 21 1 -0.000030982 0.000005878 -0.000034443 22 1 -0.000059074 -0.000044586 0.000008557 23 1 0.000006161 -0.000039285 0.000085299 24 1 -0.000018777 0.000092051 -0.000148311 25 1 -0.000056478 0.000178788 -0.000069639 26 1 -0.000020566 -0.000103579 -0.000011410 27 1 -0.000060800 0.000062888 0.000023291 28 1 0.000011978 -0.000035941 -0.000013295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746551 RMS 0.000126853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000358917 RMS 0.000068366 Search for a local minimum. Step number 5 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.34D-05 DEPred=-2.70D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 2.5910D-01 1.1294D-01 Trust test= 1.24D+00 RLast= 3.76D-02 DXMaxT set to 1.54D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00408 0.00463 0.00614 0.00693 0.01039 Eigenvalues --- 0.01485 0.01559 0.02024 0.02057 0.02094 Eigenvalues --- 0.02137 0.02141 0.02157 0.02172 0.03795 Eigenvalues --- 0.04625 0.04877 0.05070 0.05519 0.05540 Eigenvalues --- 0.05709 0.07178 0.07213 0.07250 0.07284 Eigenvalues --- 0.08086 0.11735 0.12016 0.14022 0.15904 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16051 0.21670 0.22082 0.22496 0.23477 Eigenvalues --- 0.23786 0.24859 0.24973 0.25016 0.29661 Eigenvalues --- 0.30480 0.31717 0.32047 0.33791 0.34197 Eigenvalues --- 0.34328 0.34334 0.34437 0.34450 0.34470 Eigenvalues --- 0.34482 0.34552 0.34583 0.34623 0.34665 Eigenvalues --- 0.34697 0.35138 0.35151 0.35337 0.36020 Eigenvalues --- 0.39126 0.41760 0.43196 0.45892 0.46526 Eigenvalues --- 0.47261 0.49184 0.53577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.64480095D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29010 -0.29010 Iteration 1 RMS(Cart)= 0.00731171 RMS(Int)= 0.00002303 Iteration 2 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84564 -0.00001 0.00037 -0.00029 0.00009 2.84572 R2 2.05999 0.00007 0.00009 0.00014 0.00023 2.06022 R3 2.06529 0.00006 0.00010 0.00014 0.00024 2.06552 R4 2.05912 0.00003 0.00000 0.00002 0.00002 2.05915 R5 2.64074 0.00020 0.00095 -0.00034 0.00061 2.64135 R6 2.63041 0.00012 0.00071 -0.00036 0.00036 2.63077 R7 2.64029 0.00013 0.00093 -0.00037 0.00057 2.64086 R8 2.60500 -0.00020 -0.00043 -0.00061 -0.00104 2.60396 R9 2.62817 0.00012 0.00068 -0.00037 0.00030 2.62847 R10 2.84268 -0.00002 0.00044 -0.00034 0.00010 2.84278 R11 2.62079 0.00019 0.00078 -0.00023 0.00055 2.62134 R12 2.04863 0.00007 0.00020 0.00001 0.00021 2.04884 R13 2.61815 0.00019 0.00069 -0.00021 0.00048 2.61863 R14 2.04569 0.00008 0.00024 0.00001 0.00025 2.04594 R15 2.04926 0.00006 0.00023 -0.00004 0.00020 2.04946 R16 2.06426 0.00007 0.00005 0.00013 0.00019 2.06445 R17 2.05929 0.00006 0.00009 0.00007 0.00016 2.05945 R18 2.05868 0.00004 0.00008 0.00002 0.00010 2.05878 R19 2.69483 -0.00036 -0.00138 -0.00090 -0.00228 2.69255 R20 2.86904 0.00017 0.00004 0.00072 0.00076 2.86980 R21 2.06342 0.00006 0.00017 0.00010 0.00027 2.06369 R22 2.06909 0.00014 0.00028 0.00041 0.00069 2.06978 R23 2.88243 -0.00005 -0.00001 -0.00031 -0.00032 2.88211 R24 2.06704 0.00005 0.00014 0.00005 0.00019 2.06722 R25 2.06461 0.00007 0.00007 0.00017 0.00024 2.06485 R26 2.05957 0.00004 0.00005 0.00005 0.00010 2.05967 R27 2.06397 0.00004 0.00007 0.00007 0.00013 2.06411 R28 2.06351 0.00004 0.00005 0.00007 0.00012 2.06362 A1 1.92174 -0.00002 0.00019 -0.00029 -0.00011 1.92163 A2 1.94957 -0.00006 -0.00040 -0.00025 -0.00065 1.94892 A3 1.93602 0.00002 0.00036 0.00002 0.00038 1.93640 A4 1.87342 0.00004 -0.00011 0.00032 0.00021 1.87363 A5 1.89723 -0.00003 -0.00012 -0.00026 -0.00039 1.89684 A6 1.88386 0.00005 0.00008 0.00048 0.00057 1.88442 A7 2.11832 0.00002 -0.00001 -0.00015 -0.00017 2.11816 A8 2.10230 -0.00007 -0.00019 -0.00008 -0.00027 2.10203 A9 2.06210 0.00005 0.00021 0.00021 0.00042 2.06253 A10 2.12498 -0.00007 -0.00025 -0.00027 -0.00052 2.12446 A11 2.09070 0.00010 0.00001 0.00013 0.00015 2.09085 A12 2.06545 -0.00004 0.00027 0.00010 0.00037 2.06582 A13 2.06382 0.00005 0.00006 0.00018 0.00023 2.06406 A14 2.10732 -0.00004 0.00009 -0.00012 -0.00003 2.10729 A15 2.11196 -0.00001 -0.00015 -0.00005 -0.00020 2.11176 A16 2.11207 0.00001 0.00006 0.00001 0.00007 2.11214 A17 2.07661 0.00000 0.00000 0.00001 0.00001 2.07662 A18 2.09447 -0.00001 -0.00006 -0.00002 -0.00008 2.09439 A19 2.08925 -0.00003 0.00004 -0.00014 -0.00010 2.08915 A20 2.09689 -0.00001 -0.00009 -0.00008 -0.00017 2.09671 A21 2.09676 0.00004 0.00004 0.00021 0.00026 2.09701 A22 2.11327 -0.00001 -0.00010 -0.00004 -0.00014 2.11313 A23 2.07463 -0.00001 0.00002 -0.00008 -0.00006 2.07457 A24 2.09505 0.00002 0.00008 0.00012 0.00020 2.09526 A25 1.94207 0.00000 -0.00005 0.00008 0.00002 1.94209 A26 1.92559 -0.00004 0.00007 -0.00039 -0.00032 1.92527 A27 1.93736 -0.00001 0.00020 -0.00016 0.00004 1.93740 A28 1.88128 0.00001 -0.00019 0.00005 -0.00013 1.88114 A29 1.87192 0.00002 -0.00011 0.00037 0.00026 1.87218 A30 1.90379 0.00001 0.00007 0.00007 0.00014 1.90393 A31 2.00965 -0.00011 0.00019 0.00006 0.00025 2.00990 A32 1.97479 -0.00017 -0.00047 -0.00010 -0.00057 1.97421 A33 1.83725 0.00010 0.00109 0.00063 0.00172 1.83897 A34 1.91990 0.00016 0.00055 0.00111 0.00166 1.92156 A35 1.92696 0.00003 0.00022 -0.00030 -0.00008 1.92689 A36 1.91735 -0.00006 -0.00093 -0.00042 -0.00136 1.91600 A37 1.88425 -0.00005 -0.00037 -0.00093 -0.00130 1.88295 A38 1.93548 0.00011 0.00028 0.00072 0.00100 1.93649 A39 1.90451 -0.00009 -0.00025 -0.00092 -0.00117 1.90334 A40 1.89936 -0.00001 -0.00018 0.00026 0.00007 1.89943 A41 1.92116 0.00001 0.00015 0.00009 0.00024 1.92139 A42 1.92767 -0.00002 0.00026 0.00018 0.00044 1.92811 A43 1.87441 0.00000 -0.00028 -0.00037 -0.00065 1.87375 A44 1.94171 0.00002 0.00007 0.00016 0.00022 1.94194 A45 1.93881 -0.00002 -0.00008 -0.00013 -0.00021 1.93859 A46 1.93731 0.00000 0.00007 -0.00005 0.00001 1.93733 A47 1.88138 0.00000 0.00002 0.00000 0.00002 1.88140 A48 1.88119 0.00000 0.00005 0.00004 0.00008 1.88127 A49 1.88085 0.00000 -0.00012 -0.00001 -0.00013 1.88072 D1 2.53866 -0.00005 -0.00176 -0.00592 -0.00769 2.53098 D2 -0.56973 -0.00003 -0.00207 -0.00525 -0.00732 -0.57705 D3 -1.66475 -0.00005 -0.00204 -0.00587 -0.00791 -1.67267 D4 1.51004 -0.00004 -0.00235 -0.00520 -0.00755 1.50249 D5 0.43781 -0.00002 -0.00196 -0.00541 -0.00737 0.43043 D6 -2.67058 0.00000 -0.00227 -0.00474 -0.00701 -2.67759 D7 -3.06628 0.00003 -0.00055 0.00156 0.00101 -3.06527 D8 0.00535 0.00003 -0.00001 0.00090 0.00089 0.00624 D9 0.04285 0.00002 -0.00025 0.00089 0.00064 0.04349 D10 3.11448 0.00001 0.00028 0.00024 0.00052 3.11501 D11 3.09367 -0.00002 0.00025 -0.00061 -0.00036 3.09330 D12 -0.02503 -0.00002 0.00036 -0.00082 -0.00046 -0.02549 D13 -0.01578 0.00000 -0.00005 0.00004 0.00000 -0.01578 D14 -3.13447 0.00000 0.00007 -0.00016 -0.00009 -3.13457 D15 -0.03652 -0.00001 0.00043 -0.00112 -0.00070 -0.03722 D16 3.09136 0.00000 -0.00019 -0.00001 -0.00019 3.09117 D17 -3.10913 -0.00001 -0.00009 -0.00048 -0.00057 -3.10970 D18 0.01875 0.00000 -0.00070 0.00063 -0.00007 0.01868 D19 1.32037 0.00005 -0.00113 0.00017 -0.00096 1.31941 D20 -1.88881 0.00004 -0.00064 -0.00047 -0.00111 -1.88993 D21 0.00285 0.00000 -0.00030 0.00042 0.00012 0.00296 D22 3.13506 0.00001 -0.00028 0.00085 0.00057 3.13563 D23 -3.12499 -0.00002 0.00031 -0.00070 -0.00039 -3.12538 D24 0.00722 0.00000 0.00033 -0.00027 0.00007 0.00728 D25 1.42188 0.00003 0.00177 0.00430 0.00606 1.42794 D26 -2.77399 0.00002 0.00155 0.00416 0.00570 -2.76828 D27 -0.66147 0.00000 0.00181 0.00388 0.00570 -0.65577 D28 -1.73381 0.00005 0.00114 0.00544 0.00658 -1.72723 D29 0.35351 0.00004 0.00092 0.00530 0.00622 0.35974 D30 2.46603 0.00002 0.00118 0.00503 0.00622 2.47225 D31 0.02324 0.00001 0.00003 0.00049 0.00052 0.02376 D32 3.13872 0.00000 -0.00019 0.00008 -0.00011 3.13860 D33 -3.10887 0.00000 0.00000 0.00006 0.00006 -3.10881 D34 0.00660 -0.00001 -0.00022 -0.00036 -0.00057 0.00603 D35 -0.01658 -0.00001 0.00015 -0.00073 -0.00058 -0.01716 D36 3.10185 -0.00001 0.00004 -0.00053 -0.00049 3.10136 D37 -3.13206 0.00000 0.00038 -0.00032 0.00006 -3.13200 D38 -0.01363 0.00000 0.00026 -0.00011 0.00015 -0.01348 D39 1.29360 0.00005 0.00268 0.00814 0.01082 1.30442 D40 -2.88388 0.00006 0.00340 0.00814 0.01153 -2.87234 D41 -0.85804 0.00013 0.00382 0.00793 0.01175 -0.84629 D42 3.13534 -0.00002 -0.00124 -0.00370 -0.00494 3.13040 D43 -1.02879 0.00001 -0.00104 -0.00374 -0.00478 -1.03357 D44 1.01157 -0.00005 -0.00162 -0.00456 -0.00617 1.00539 D45 1.08137 -0.00005 -0.00246 -0.00423 -0.00670 1.07468 D46 -3.08276 -0.00003 -0.00226 -0.00427 -0.00653 -3.08929 D47 -1.04240 -0.00009 -0.00284 -0.00509 -0.00793 -1.05033 D48 -0.99481 0.00003 -0.00156 -0.00264 -0.00420 -0.99901 D49 1.12425 0.00005 -0.00136 -0.00268 -0.00404 1.12021 D50 -3.11858 -0.00001 -0.00194 -0.00349 -0.00544 -3.12402 D51 -3.13271 -0.00003 -0.00028 -0.00133 -0.00161 -3.13432 D52 -1.03670 -0.00003 -0.00026 -0.00131 -0.00157 -1.03827 D53 1.05571 -0.00003 -0.00043 -0.00144 -0.00187 1.05384 D54 1.04123 0.00001 -0.00025 -0.00070 -0.00095 1.04028 D55 3.13724 0.00001 -0.00023 -0.00068 -0.00091 3.13633 D56 -1.05353 0.00000 -0.00039 -0.00082 -0.00121 -1.05475 D57 -1.02562 0.00001 -0.00015 -0.00041 -0.00056 -1.02618 D58 1.07039 0.00002 -0.00014 -0.00039 -0.00052 1.06987 D59 -3.12038 0.00001 -0.00030 -0.00053 -0.00082 -3.12121 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.028376 0.001800 NO RMS Displacement 0.007313 0.001200 NO Predicted change in Energy=-4.701792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017296 -0.005637 0.006224 2 6 0 -0.020856 -0.024049 1.511999 3 6 0 1.170338 0.005385 2.242664 4 6 0 1.180559 -0.101909 3.635985 5 6 0 -0.038973 -0.195558 4.298293 6 6 0 -1.235765 -0.186598 3.597002 7 6 0 -1.220207 -0.111451 2.213408 8 1 0 -2.150866 -0.141731 1.657394 9 1 0 -2.176792 -0.263077 4.126888 10 1 0 -0.044469 -0.284909 5.378789 11 6 0 2.478835 -0.132497 4.395305 12 1 0 2.872392 0.875065 4.548260 13 1 0 2.332997 -0.585242 5.375837 14 1 0 3.236041 -0.696369 3.851608 15 8 0 2.378057 0.059733 1.581432 16 6 0 2.710689 1.331242 1.031177 17 6 0 3.148975 2.338452 2.079835 18 6 0 3.507559 3.674148 1.436868 19 1 0 3.829942 4.398823 2.184443 20 1 0 4.318099 3.557075 0.714101 21 1 0 2.649951 4.097559 0.909854 22 1 0 2.340323 2.475026 2.803789 23 1 0 4.006634 1.932706 2.621794 24 1 0 3.522051 1.138162 0.326194 25 1 0 1.861743 1.730421 0.465858 26 1 0 -0.835909 -0.614670 -0.377876 27 1 0 -0.152074 1.005933 -0.385274 28 1 0 0.921606 -0.395550 -0.385918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505892 0.000000 3 C 2.532244 1.397741 0.000000 4 C 3.823518 2.441470 1.397483 0.000000 5 C 4.296324 2.791627 2.393412 1.390928 0.000000 6 C 3.796195 2.418608 2.767746 2.418122 1.387155 7 C 2.515920 1.392142 2.393577 2.790608 2.397735 8 H 2.701296 2.138208 3.375585 3.874893 3.381913 9 H 4.659353 3.397476 3.850409 3.396876 2.145743 10 H 5.379888 3.875652 3.375693 2.138118 1.084198 11 C 5.050822 3.817548 2.522903 1.504335 2.520465 12 H 5.454908 4.289309 2.994846 2.156159 3.112035 13 H 5.890039 4.559036 3.393728 2.142151 2.634235 14 H 5.084121 4.066099 2.710773 2.150554 3.343060 15 O 2.867624 2.401379 1.377958 2.383551 3.645345 16 C 3.206194 3.086963 2.366069 3.343687 4.534954 17 C 4.451953 3.993954 3.063449 3.500232 4.637432 18 C 5.292652 5.111949 4.423996 4.950723 5.978317 19 H 6.240605 5.902764 5.136067 5.420590 6.367512 20 H 5.655940 5.682219 4.985921 5.636464 6.775896 21 H 4.976642 4.948074 4.550992 5.217895 6.094480 22 H 4.420229 3.672773 2.789776 2.945878 3.876417 23 H 5.175943 4.613155 3.450055 3.626974 4.868993 24 H 3.733315 3.912679 3.238302 4.239703 5.498843 25 H 2.599221 2.777904 2.571154 3.724399 4.691447 26 H 1.090220 2.141208 3.358083 4.521077 4.762070 27 H 1.093027 2.162804 3.107398 4.378783 4.836545 28 H 1.089654 2.151357 2.670592 4.040914 4.785869 6 7 8 9 10 6 C 0.000000 7 C 1.385720 0.000000 8 H 2.145111 1.084525 0.000000 9 H 1.082664 2.144632 2.472609 0.000000 10 H 2.145604 3.381137 4.278574 2.472760 0.000000 11 C 3.799798 4.294651 5.378696 4.665187 2.712477 12 H 4.348445 4.813950 5.884224 5.192994 3.247059 13 H 4.007397 4.780240 5.841964 4.690615 2.396362 14 H 4.507964 4.783719 5.843027 5.437121 3.641885 15 O 4.145227 3.657349 4.534038 5.227829 4.517447 16 C 4.945887 4.350975 5.118253 6.001063 5.394866 17 C 5.282387 5.010949 5.866692 6.270739 5.288024 18 C 6.486190 6.106190 6.828422 7.419556 6.620407 19 H 6.977306 6.771072 7.527581 7.847755 6.866750 20 H 7.291887 6.810201 7.511223 8.271898 7.453332 21 H 6.377582 5.864567 6.448119 7.256852 6.814493 22 H 4.527895 4.440246 5.322820 5.445377 4.464874 23 H 5.738050 5.627186 6.568725 6.732126 5.378687 24 H 5.923680 5.254724 5.965921 6.991821 6.346174 25 H 4.803497 3.993099 4.585383 5.804045 5.641994 26 H 4.017808 2.667521 2.468827 4.713224 5.820164 27 H 4.295933 3.023674 3.079739 5.105827 5.907815 28 H 4.534486 3.380026 3.698599 5.475677 5.846144 11 12 13 14 15 11 C 0.000000 12 H 1.092457 0.000000 13 H 1.089812 1.763045 0.000000 14 H 1.089458 1.756977 1.775137 0.000000 15 O 2.822231 3.116280 3.849095 2.541953 0.000000 16 C 3.676092 3.550228 4.763574 3.513123 1.424837 17 C 3.451967 2.882901 4.480785 3.515238 2.456680 18 C 4.929622 4.233091 5.919247 5.000611 3.789548 19 H 5.219795 4.349874 6.104649 5.393806 4.615116 20 H 5.526943 4.897348 6.544555 5.395052 4.092362 21 H 5.483705 4.865382 6.478741 5.655012 4.102314 22 H 3.057987 2.426139 3.997590 3.458031 2.707253 23 H 3.121630 2.473132 4.089728 3.003047 2.691216 24 H 4.388683 4.279851 5.466522 3.984451 2.011804 25 H 4.392246 4.291742 5.449061 4.386491 2.074195 26 H 5.831233 6.343313 6.568716 5.871625 3.824040 27 H 5.574194 5.788287 6.472851 5.685799 3.341375 28 H 5.035301 5.455836 5.935135 4.837740 2.489779 16 17 18 19 20 16 C 0.000000 17 C 1.518634 0.000000 18 C 2.507748 1.525148 0.000000 19 H 3.463063 2.172508 1.089932 0.000000 20 H 2.763808 2.171894 1.092279 1.763163 0.000000 21 H 2.769642 2.170792 1.092022 1.762872 1.764415 22 H 2.141861 1.093928 2.160743 2.510687 3.073959 23 H 2.138058 1.092670 2.164658 2.510823 2.524852 24 H 1.092058 2.157578 2.768580 3.765608 2.575909 25 H 1.095280 2.152112 2.725738 3.734663 3.071152 26 H 4.283732 5.535392 6.368122 7.312370 6.720094 27 H 3.210540 4.330045 4.881853 5.828516 5.263021 28 H 2.861955 4.303008 5.154818 6.168564 5.326298 21 22 23 24 25 21 H 0.000000 22 H 2.513061 0.000000 23 H 3.075372 1.761767 0.000000 24 H 3.139944 3.053222 2.477075 0.000000 25 H 2.534116 2.499879 3.047874 1.768305 0.000000 26 H 6.001214 5.455058 6.239980 4.749731 3.672692 27 H 4.368850 4.305856 5.214998 3.744711 2.303208 28 H 4.985401 4.519645 4.897397 3.101885 2.475709 26 27 28 26 H 0.000000 27 H 1.758988 0.000000 28 H 1.771140 1.765486 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715747 2.567498 -0.427519 2 6 0 -1.165354 1.173895 -0.076187 3 6 0 -0.438140 0.051092 -0.481346 4 6 0 -0.894462 -1.247120 -0.237678 5 6 0 -2.083532 -1.406001 0.466275 6 6 0 -2.802004 -0.306757 0.913110 7 6 0 -2.346617 0.971480 0.632123 8 1 0 -2.923176 1.834673 0.946245 9 1 0 -3.727356 -0.446956 1.457380 10 1 0 -2.451253 -2.407946 0.656993 11 6 0 -0.126384 -2.439079 -0.739986 12 1 0 0.700676 -2.688238 -0.071141 13 1 0 -0.778172 -3.310283 -0.802166 14 1 0 0.300501 -2.242651 -1.722892 15 8 0 0.719367 0.211842 -1.211485 16 6 0 1.851532 0.647230 -0.463954 17 6 0 2.453384 -0.448081 0.398784 18 6 0 3.668619 0.065967 1.163659 19 1 0 4.109104 -0.718332 1.779127 20 1 0 4.439984 0.426032 0.479244 21 1 0 3.395368 0.893013 1.822326 22 1 0 1.694104 -0.809174 1.098631 23 1 0 2.732276 -1.288277 -0.241699 24 1 0 2.575634 0.987479 -1.207256 25 1 0 1.582466 1.505519 0.161011 26 1 0 -1.580846 3.206280 -0.606801 27 1 0 -0.137751 3.021071 0.381741 28 1 0 -0.094257 2.562306 -1.322544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2992607 0.6991463 0.5455784 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 713.9906155368 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.81D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.14D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000555 -0.000143 -0.000579 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -503.948358136 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0041 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 0.000005356 0.000056293 0.000000644 2 6 -0.000007527 -0.000019069 0.000052260 3 6 -0.000259904 -0.000073454 0.000096865 4 6 -0.000001744 -0.000005149 -0.000063803 5 6 -0.000015719 0.000056554 -0.000078786 6 6 0.000041272 -0.000021193 0.000000518 7 6 0.000088107 0.000048907 0.000030348 8 1 0.000014123 -0.000001487 0.000009222 9 1 0.000019567 0.000013962 -0.000003606 10 1 0.000006014 0.000001702 -0.000005853 11 6 0.000023873 0.000032521 -0.000047287 12 1 -0.000019713 0.000020873 0.000020479 13 1 0.000007640 -0.000023074 0.000000361 14 1 -0.000013473 0.000015313 0.000012034 15 8 0.000144674 -0.000145840 0.000099450 16 6 0.000032145 0.000209808 -0.000155261 17 6 0.000028010 0.000006241 0.000042883 18 6 -0.000006658 -0.000040524 -0.000019482 19 1 -0.000004512 -0.000003309 -0.000005101 20 1 -0.000000684 -0.000002302 -0.000000320 21 1 -0.000007217 0.000002379 -0.000008448 22 1 -0.000014193 -0.000007717 -0.000001988 23 1 -0.000016450 -0.000012778 0.000006723 24 1 -0.000018393 0.000006156 -0.000033485 25 1 -0.000011698 -0.000038252 0.000033568 26 1 0.000012882 -0.000048494 0.000013503 27 1 -0.000021228 -0.000018108 -0.000007000 28 1 -0.000004549 -0.000009959 0.000011563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259904 RMS 0.000055398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000173990 RMS 0.000037441 Search for a local minimum. Step number 6 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -6.21D-06 DEPred=-4.70D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 2.5910D-01 1.0778D-01 Trust test= 1.32D+00 RLast= 3.59D-02 DXMaxT set to 1.54D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00327 0.00412 0.00576 0.00691 0.01048 Eigenvalues --- 0.01487 0.01558 0.02026 0.02065 0.02093 Eigenvalues --- 0.02137 0.02142 0.02162 0.02174 0.03794 Eigenvalues --- 0.04574 0.04828 0.05014 0.05517 0.05548 Eigenvalues --- 0.05905 0.07161 0.07218 0.07251 0.07293 Eigenvalues --- 0.08076 0.11855 0.12028 0.14085 0.15967 Eigenvalues --- 0.15994 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16044 Eigenvalues --- 0.16057 0.21704 0.22084 0.22378 0.23490 Eigenvalues --- 0.24318 0.24963 0.24992 0.25066 0.29631 Eigenvalues --- 0.30640 0.31708 0.32085 0.33798 0.34268 Eigenvalues --- 0.34332 0.34403 0.34447 0.34461 0.34470 Eigenvalues --- 0.34484 0.34560 0.34585 0.34630 0.34665 Eigenvalues --- 0.34705 0.35142 0.35155 0.35345 0.37767 Eigenvalues --- 0.38456 0.41794 0.42996 0.45893 0.46525 Eigenvalues --- 0.47352 0.48349 0.58693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.08507463D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30161 -0.33495 0.03334 Iteration 1 RMS(Cart)= 0.00337474 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84572 -0.00001 -0.00002 0.00008 0.00006 2.84578 R2 2.06022 0.00001 0.00006 0.00002 0.00008 2.06029 R3 2.06552 0.00000 0.00006 -0.00002 0.00004 2.06556 R4 2.05915 -0.00001 0.00001 -0.00004 -0.00003 2.05912 R5 2.64135 -0.00008 0.00008 -0.00009 -0.00002 2.64133 R6 2.63077 -0.00009 0.00003 -0.00012 -0.00009 2.63068 R7 2.64086 -0.00014 0.00006 -0.00014 -0.00007 2.64079 R8 2.60396 0.00012 -0.00026 0.00024 -0.00003 2.60394 R9 2.62847 -0.00007 0.00001 -0.00005 -0.00004 2.62843 R10 2.84278 -0.00002 -0.00002 0.00008 0.00006 2.84284 R11 2.62134 -0.00008 0.00008 -0.00008 0.00000 2.62134 R12 2.04884 -0.00001 0.00004 -0.00002 0.00002 2.04886 R13 2.61863 -0.00006 0.00007 -0.00004 0.00002 2.61866 R14 2.04594 -0.00002 0.00005 -0.00005 0.00000 2.04594 R15 2.04946 -0.00001 0.00003 -0.00002 0.00001 2.04947 R16 2.06445 0.00001 0.00005 -0.00001 0.00004 2.06449 R17 2.05945 0.00001 0.00004 0.00003 0.00007 2.05951 R18 2.05878 -0.00002 0.00002 -0.00007 -0.00005 2.05873 R19 2.69255 0.00015 -0.00053 0.00020 -0.00033 2.69222 R20 2.86980 0.00000 0.00022 -0.00009 0.00013 2.86994 R21 2.06369 0.00001 0.00006 0.00003 0.00010 2.06379 R22 2.06978 -0.00002 0.00018 -0.00006 0.00012 2.06990 R23 2.88211 -0.00004 -0.00009 -0.00013 -0.00023 2.88188 R24 2.06722 0.00001 0.00004 0.00005 0.00009 2.06731 R25 2.06485 0.00000 0.00006 -0.00003 0.00004 2.06488 R26 2.05967 0.00000 0.00002 -0.00001 0.00001 2.05969 R27 2.06411 0.00000 0.00003 -0.00002 0.00002 2.06412 R28 2.06362 0.00001 0.00003 0.00001 0.00004 2.06366 A1 1.92163 -0.00003 -0.00005 -0.00014 -0.00020 1.92143 A2 1.94892 0.00003 -0.00015 0.00025 0.00010 1.94901 A3 1.93640 -0.00001 0.00007 -0.00009 -0.00002 1.93638 A4 1.87363 0.00001 0.00008 0.00009 0.00017 1.87379 A5 1.89684 -0.00001 -0.00010 -0.00019 -0.00030 1.89655 A6 1.88442 0.00001 0.00016 0.00009 0.00025 1.88467 A7 2.11816 0.00002 -0.00005 0.00001 -0.00004 2.11811 A8 2.10203 0.00000 -0.00006 0.00011 0.00005 2.10209 A9 2.06253 -0.00003 0.00010 -0.00010 0.00000 2.06253 A10 2.12446 0.00004 -0.00013 0.00018 0.00005 2.12451 A11 2.09085 0.00004 0.00004 -0.00004 0.00001 2.09085 A12 2.06582 -0.00008 0.00008 -0.00004 0.00004 2.06586 A13 2.06406 -0.00001 0.00006 -0.00012 -0.00005 2.06401 A14 2.10729 -0.00001 -0.00002 0.00008 0.00006 2.10735 A15 2.11176 0.00002 -0.00004 0.00004 -0.00001 2.11175 A16 2.11214 0.00000 0.00001 0.00003 0.00005 2.11219 A17 2.07662 0.00000 0.00000 -0.00004 -0.00003 2.07659 A18 2.09439 0.00000 -0.00002 0.00000 -0.00002 2.09437 A19 2.08915 -0.00001 -0.00003 0.00000 -0.00004 2.08911 A20 2.09671 0.00001 -0.00004 0.00000 -0.00004 2.09668 A21 2.09701 0.00001 0.00007 0.00001 0.00009 2.09710 A22 2.11313 0.00001 -0.00003 0.00003 0.00000 2.11313 A23 2.07457 -0.00001 -0.00002 -0.00004 -0.00006 2.07451 A24 2.09526 0.00000 0.00005 0.00001 0.00006 2.09532 A25 1.94209 -0.00001 0.00001 -0.00006 -0.00005 1.94204 A26 1.92527 0.00000 -0.00010 0.00001 -0.00010 1.92517 A27 1.93740 0.00000 -0.00001 0.00009 0.00008 1.93748 A28 1.88114 0.00001 -0.00002 -0.00004 -0.00006 1.88109 A29 1.87218 0.00002 0.00009 0.00014 0.00023 1.87241 A30 1.90393 -0.00001 0.00003 -0.00013 -0.00010 1.90383 A31 2.00990 -0.00017 0.00005 -0.00072 -0.00067 2.00923 A32 1.97421 -0.00017 -0.00012 -0.00088 -0.00100 1.97322 A33 1.83897 0.00006 0.00039 0.00060 0.00099 1.83997 A34 1.92156 0.00003 0.00044 -0.00047 -0.00003 1.92153 A35 1.92689 0.00005 -0.00005 0.00056 0.00051 1.92739 A36 1.91600 0.00006 -0.00030 0.00009 -0.00022 1.91578 A37 1.88295 -0.00002 -0.00035 0.00017 -0.00018 1.88277 A38 1.93649 -0.00001 0.00027 -0.00008 0.00019 1.93668 A39 1.90334 -0.00001 -0.00033 -0.00006 -0.00039 1.90295 A40 1.89943 0.00000 0.00004 -0.00014 -0.00010 1.89933 A41 1.92139 0.00001 0.00005 0.00014 0.00020 1.92159 A42 1.92811 0.00001 0.00010 0.00019 0.00030 1.92841 A43 1.87375 -0.00001 -0.00017 -0.00007 -0.00023 1.87352 A44 1.94194 -0.00001 0.00006 -0.00012 -0.00006 1.94187 A45 1.93859 0.00000 -0.00005 0.00000 -0.00006 1.93854 A46 1.93733 0.00001 0.00000 0.00009 0.00008 1.93741 A47 1.88140 0.00000 0.00000 -0.00001 -0.00001 1.88139 A48 1.88127 0.00000 0.00002 0.00000 0.00002 1.88129 A49 1.88072 0.00000 -0.00003 0.00005 0.00002 1.88074 D1 2.53098 -0.00003 -0.00212 -0.00309 -0.00520 2.52578 D2 -0.57705 -0.00003 -0.00197 -0.00358 -0.00555 -0.58261 D3 -1.67267 -0.00002 -0.00215 -0.00291 -0.00506 -1.67773 D4 1.50249 -0.00002 -0.00201 -0.00341 -0.00541 1.49708 D5 0.43043 0.00000 -0.00200 -0.00269 -0.00469 0.42574 D6 -2.67759 0.00000 -0.00185 -0.00319 -0.00504 -2.68264 D7 -3.06527 0.00000 0.00037 -0.00068 -0.00031 -3.06558 D8 0.00624 0.00002 0.00027 0.00097 0.00124 0.00748 D9 0.04349 0.00000 0.00022 -0.00019 0.00004 0.04353 D10 3.11501 0.00002 0.00013 0.00146 0.00159 3.11659 D11 3.09330 -0.00001 -0.00014 0.00018 0.00004 3.09334 D12 -0.02549 0.00000 -0.00018 0.00031 0.00013 -0.02536 D13 -0.01578 -0.00001 0.00000 -0.00031 -0.00030 -0.01608 D14 -3.13457 0.00000 -0.00004 -0.00018 -0.00021 -3.13478 D15 -0.03722 0.00000 -0.00026 0.00045 0.00019 -0.03702 D16 3.09117 0.00002 -0.00004 0.00065 0.00062 3.09178 D17 -3.10970 -0.00002 -0.00016 -0.00117 -0.00134 -3.11103 D18 0.01868 -0.00001 0.00006 -0.00097 -0.00091 0.01777 D19 1.31941 0.00003 -0.00016 -0.00053 -0.00069 1.31872 D20 -1.88993 0.00006 -0.00026 0.00107 0.00081 -1.88912 D21 0.00296 0.00000 0.00007 -0.00023 -0.00016 0.00280 D22 3.13563 0.00000 0.00020 -0.00025 -0.00004 3.13559 D23 -3.12538 -0.00002 -0.00015 -0.00043 -0.00059 -3.12597 D24 0.00728 -0.00001 -0.00002 -0.00045 -0.00047 0.00681 D25 1.42794 0.00002 0.00163 0.00331 0.00493 1.43287 D26 -2.76828 0.00002 0.00154 0.00322 0.00477 -2.76352 D27 -0.65577 0.00000 0.00151 0.00311 0.00462 -0.65114 D28 -1.72723 0.00003 0.00185 0.00351 0.00537 -1.72186 D29 0.35974 0.00003 0.00177 0.00343 0.00520 0.36493 D30 2.47225 0.00002 0.00174 0.00332 0.00506 2.47731 D31 0.02376 0.00000 0.00015 -0.00025 -0.00010 0.02366 D32 3.13860 0.00001 -0.00001 0.00029 0.00028 3.13888 D33 -3.10881 -0.00001 0.00002 -0.00024 -0.00022 -3.10903 D34 0.00603 0.00000 -0.00015 0.00030 0.00015 0.00618 D35 -0.01716 0.00001 -0.00019 0.00053 0.00034 -0.01683 D36 3.10136 0.00000 -0.00015 0.00040 0.00024 3.10160 D37 -3.13200 0.00000 -0.00002 -0.00001 -0.00004 -3.13203 D38 -0.01348 -0.00001 0.00002 -0.00014 -0.00013 -0.01360 D39 1.30442 0.00001 0.00296 0.00145 0.00441 1.30882 D40 -2.87234 0.00002 0.00309 0.00203 0.00511 -2.86723 D41 -0.84629 0.00004 0.00310 0.00232 0.00543 -0.84087 D42 3.13040 0.00001 -0.00135 -0.00101 -0.00236 3.12804 D43 -1.03357 0.00002 -0.00132 -0.00092 -0.00224 -1.03581 D44 1.00539 0.00000 -0.00168 -0.00111 -0.00279 1.00260 D45 1.07468 0.00001 -0.00174 -0.00158 -0.00332 1.07136 D46 -3.08929 0.00001 -0.00171 -0.00149 -0.00320 -3.09249 D47 -1.05033 0.00000 -0.00207 -0.00168 -0.00375 -1.05408 D48 -0.99901 -0.00003 -0.00109 -0.00218 -0.00327 -1.00228 D49 1.12021 -0.00003 -0.00106 -0.00209 -0.00315 1.11705 D50 -3.12402 -0.00004 -0.00142 -0.00228 -0.00370 -3.12772 D51 -3.13432 0.00000 -0.00045 -0.00017 -0.00062 -3.13494 D52 -1.03827 -0.00001 -0.00044 -0.00027 -0.00071 -1.03899 D53 1.05384 0.00000 -0.00052 -0.00015 -0.00067 1.05317 D54 1.04028 0.00001 -0.00026 -0.00014 -0.00040 1.03988 D55 3.13633 0.00000 -0.00025 -0.00024 -0.00048 3.13584 D56 -1.05475 0.00001 -0.00032 -0.00012 -0.00044 -1.05519 D57 -1.02618 0.00000 -0.00015 -0.00027 -0.00042 -1.02660 D58 1.06987 -0.00001 -0.00014 -0.00036 -0.00051 1.06936 D59 -3.12121 0.00000 -0.00021 -0.00025 -0.00046 -3.12167 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.012956 0.001800 NO RMS Displacement 0.003374 0.001200 NO Predicted change in Energy=-1.096297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017338 -0.007795 0.005634 2 6 0 -0.021016 -0.025283 1.511451 3 6 0 1.170137 0.004803 2.242138 4 6 0 1.180364 -0.101257 3.635514 5 6 0 -0.039172 -0.194564 4.297819 6 6 0 -1.235962 -0.186274 3.596517 7 6 0 -1.220357 -0.112030 2.212863 8 1 0 -2.150974 -0.142602 1.656782 9 1 0 -2.176970 -0.262223 4.126512 10 1 0 -0.044682 -0.283004 5.378402 11 6 0 2.478604 -0.130374 4.395013 12 1 0 2.868962 0.877923 4.551432 13 1 0 2.333836 -0.586757 5.374055 14 1 0 3.237612 -0.690284 3.849791 15 8 0 2.377810 0.060431 1.580956 16 6 0 2.708142 1.332432 1.030908 17 6 0 3.150488 2.337429 2.080085 18 6 0 3.509998 3.673431 1.438556 19 1 0 3.834637 4.396489 2.186731 20 1 0 4.319278 3.556171 0.714397 21 1 0 2.652226 4.098942 0.913462 22 1 0 2.343440 2.473996 2.805897 23 1 0 4.008371 1.929151 2.619821 24 1 0 3.516218 1.141138 0.321597 25 1 0 1.856481 1.732714 0.470350 26 1 0 -0.832701 -0.621526 -0.378012 27 1 0 -0.157345 1.002791 -0.386621 28 1 0 0.923496 -0.393383 -0.386115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505924 0.000000 3 C 2.532233 1.397731 0.000000 4 C 3.823514 2.441460 1.397444 0.000000 5 C 4.296302 2.791564 2.393324 1.390907 0.000000 6 C 3.796228 2.418576 2.767701 2.418136 1.387155 7 C 2.515946 1.392093 2.393527 2.790612 2.397718 8 H 2.701271 2.138131 3.375522 3.874907 3.381935 9 H 4.659440 3.397472 3.850363 3.396864 2.145718 10 H 5.379882 3.875601 3.375614 2.138090 1.084210 11 C 5.050882 3.817600 2.522941 1.504365 2.520469 12 H 5.457060 4.290598 2.996862 2.156168 3.109950 13 H 5.889241 4.558539 3.393087 2.142132 2.635007 14 H 5.083113 4.065552 2.709640 2.150613 3.344216 15 O 2.867582 2.401362 1.377944 2.383533 3.645294 16 C 3.205563 3.085874 2.365404 3.342685 4.533449 17 C 4.454048 3.995521 3.064179 3.499705 4.637161 18 C 5.295922 5.114084 4.424875 4.949958 5.977740 19 H 6.244406 5.905432 5.137074 5.419765 6.367170 20 H 5.657777 5.683332 4.986311 5.635822 6.775324 21 H 4.981567 4.951065 4.552356 5.217051 6.093578 22 H 4.424255 3.675953 2.791304 2.944985 3.876066 23 H 5.176105 4.613486 3.449831 3.626543 4.869132 24 H 3.729061 3.910027 3.237874 4.240496 5.498658 25 H 2.599333 2.774787 2.568264 3.720061 4.685875 26 H 1.090260 2.141124 3.356909 4.520122 4.761868 27 H 1.093047 2.162915 3.109431 4.380178 4.836487 28 H 1.089639 2.151362 2.669662 4.040398 4.785968 6 7 8 9 10 6 C 0.000000 7 C 1.385733 0.000000 8 H 2.145164 1.084531 0.000000 9 H 1.082663 2.144695 2.472762 0.000000 10 H 2.145604 3.381136 4.278626 2.472714 0.000000 11 C 3.799832 4.294698 5.378760 4.665174 2.712438 12 H 4.346812 4.813673 5.883896 5.190561 3.243602 13 H 4.007927 4.780250 5.841995 4.691381 2.397839 14 H 4.508995 4.784078 5.843467 5.438521 3.643622 15 O 4.145201 3.657302 4.533966 5.227808 4.517412 16 C 4.944166 4.349322 5.116489 5.999168 5.393365 17 C 5.282952 5.012162 5.868155 6.271193 5.287218 18 C 6.486775 6.107825 6.830544 7.419978 6.619027 19 H 6.978551 6.773507 7.530719 7.848934 6.865387 20 H 7.291996 6.810923 7.512202 8.271874 7.452272 21 H 6.378077 5.866654 6.450887 7.257037 6.812522 22 H 4.529264 4.442957 5.326050 5.446561 4.463402 23 H 5.738640 5.627756 6.569409 6.732807 5.378721 24 H 5.922021 5.251901 5.962195 6.989935 6.346611 25 H 4.797775 3.988279 4.580844 5.797933 5.636180 26 H 4.018575 2.668801 2.471355 4.714540 5.819955 27 H 4.294494 3.021612 3.076033 5.103676 5.907745 28 H 4.535142 3.380821 3.699822 5.476667 5.846298 11 12 13 14 15 11 C 0.000000 12 H 1.092479 0.000000 13 H 1.089846 1.763053 0.000000 14 H 1.089431 1.757122 1.775080 0.000000 15 O 2.822319 3.119816 3.848166 2.539773 0.000000 16 C 3.675554 3.553383 4.763016 3.509676 1.424661 17 C 3.449692 2.883916 4.479734 3.508062 2.455786 18 C 4.926799 4.232705 5.917830 4.993021 3.788918 19 H 5.216112 4.347947 6.102801 5.384929 4.614185 20 H 5.525001 4.898905 6.543565 5.388235 4.091507 21 H 5.480736 4.863822 6.477194 5.648132 4.102490 22 H 3.053900 2.422915 3.995465 3.449917 2.706835 23 H 3.119798 2.476783 4.088969 2.994718 2.688882 24 H 4.391595 4.287159 5.469093 3.984957 2.012433 25 H 4.388749 4.290806 5.445561 4.381674 2.074069 26 H 5.829901 6.344295 6.566158 5.869114 3.822303 27 H 5.576407 5.792969 6.474413 5.686776 3.344609 28 H 5.034553 5.457144 5.933464 4.835926 2.488040 16 17 18 19 20 16 C 0.000000 17 C 1.518704 0.000000 18 C 2.507872 1.525027 0.000000 19 H 3.463143 2.172362 1.089940 0.000000 20 H 2.764227 2.171752 1.092287 1.763172 0.000000 21 H 2.769567 2.170761 1.092042 1.762908 1.764452 22 H 2.141673 1.093974 2.160815 2.510580 3.073990 23 H 2.138063 1.092689 2.164780 2.511076 2.524777 24 H 1.092108 2.158044 2.767696 3.765292 2.575186 25 H 1.095344 2.152065 2.727255 3.735607 3.074073 26 H 4.282590 5.537459 6.372253 7.317269 6.722307 27 H 3.213886 4.336779 4.890090 5.837400 5.269928 28 H 2.858558 4.301043 5.153483 6.167426 5.323668 21 22 23 24 25 21 H 0.000000 22 H 2.513386 0.000000 23 H 3.075514 1.761669 0.000000 24 H 3.137737 3.053468 2.478914 0.000000 25 H 2.535467 2.498281 3.047859 1.768280 0.000000 26 H 6.007948 5.459616 6.239306 4.744421 3.673400 27 H 4.378361 4.313993 5.220156 3.743764 2.307094 28 H 4.985819 4.519628 4.893493 3.094805 2.474729 26 27 28 26 H 0.000000 27 H 1.759144 0.000000 28 H 1.770972 1.765650 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719563 2.567524 -0.426598 2 6 0 -1.167291 1.173099 -0.075993 3 6 0 -0.438533 0.051539 -0.481787 4 6 0 -0.892803 -1.247430 -0.238544 5 6 0 -2.081550 -1.408333 0.465455 6 6 0 -2.801586 -0.310365 0.912907 7 6 0 -2.347999 0.968667 0.632568 8 1 0 -2.925603 1.830934 0.947333 9 1 0 -3.726534 -0.452235 1.457427 10 1 0 -2.447738 -2.410918 0.655830 11 6 0 -0.122685 -2.438111 -0.740848 12 1 0 0.701539 -2.689110 -0.069162 13 1 0 -0.774329 -3.309102 -0.807931 14 1 0 0.308107 -2.239251 -1.721528 15 8 0 0.719510 0.214347 -1.210593 16 6 0 1.849607 0.650803 -0.460896 17 6 0 2.454332 -0.446907 0.396896 18 6 0 3.669453 0.065925 1.162528 19 1 0 4.111406 -0.720047 1.774814 20 1 0 4.439791 0.429317 0.478704 21 1 0 3.395788 0.890319 1.824373 22 1 0 1.696102 -0.811899 1.095929 23 1 0 2.733542 -1.284223 -0.247240 24 1 0 2.573093 0.997951 -1.201677 25 1 0 1.576738 1.504765 0.168444 26 1 0 -1.585587 3.203760 -0.610648 27 1 0 -0.146478 3.023439 0.384861 28 1 0 -0.094208 2.563064 -1.318912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2995796 0.6991883 0.5455073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.0163098451 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.82D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.16D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000487 -0.000002 -0.000507 Ang= -0.08 deg. 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(RM062X) = -503.948360070 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0041 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 -0.000008707 0.000015112 -0.000000508 2 6 0.000021968 -0.000007011 0.000026330 3 6 -0.000240373 0.000004876 0.000136231 4 6 0.000014795 -0.000011545 -0.000063041 5 6 -0.000031241 0.000030827 -0.000049792 6 6 0.000053294 0.000003913 -0.000002171 7 6 0.000055534 0.000005283 0.000033832 8 1 0.000011489 -0.000003375 0.000014515 9 1 0.000017711 0.000008925 -0.000009084 10 1 0.000004661 0.000002831 -0.000010054 11 6 0.000012083 0.000008720 -0.000009545 12 1 -0.000020621 0.000002326 0.000017876 13 1 0.000006444 -0.000009136 -0.000006746 14 1 -0.000012675 0.000021908 0.000009636 15 8 0.000096959 -0.000291934 0.000008806 16 6 0.000017166 0.000368155 -0.000115827 17 6 0.000003137 -0.000039637 0.000018565 18 6 0.000007486 0.000008082 -0.000024823 19 1 -0.000003105 0.000005256 -0.000014626 20 1 -0.000007061 0.000000633 0.000002978 21 1 0.000000163 -0.000003817 -0.000001205 22 1 0.000010224 0.000012306 -0.000026785 23 1 -0.000006741 0.000004197 -0.000017533 24 1 -0.000013834 -0.000032040 0.000037106 25 1 0.000019540 -0.000052641 0.000021192 26 1 0.000010655 -0.000021944 0.000010879 27 1 -0.000013489 -0.000028654 0.000002329 28 1 -0.000005463 -0.000001615 0.000011466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368155 RMS 0.000064829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000283687 RMS 0.000033965 Search for a local minimum. Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.93D-06 DEPred=-1.10D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 2.5910D-01 6.6332D-02 Trust test= 1.76D+00 RLast= 2.21D-02 DXMaxT set to 1.54D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00410 0.00558 0.00691 0.01109 Eigenvalues --- 0.01495 0.01560 0.02025 0.02092 0.02134 Eigenvalues --- 0.02139 0.02142 0.02172 0.02221 0.03799 Eigenvalues --- 0.04558 0.05000 0.05211 0.05520 0.05547 Eigenvalues --- 0.05889 0.07126 0.07221 0.07251 0.07277 Eigenvalues --- 0.08105 0.11882 0.12075 0.14091 0.15980 Eigenvalues --- 0.15993 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16012 0.16027 Eigenvalues --- 0.16068 0.21843 0.22069 0.23331 0.23529 Eigenvalues --- 0.23764 0.24968 0.25002 0.25386 0.29781 Eigenvalues --- 0.30725 0.31713 0.32125 0.33902 0.34315 Eigenvalues --- 0.34332 0.34419 0.34448 0.34463 0.34485 Eigenvalues --- 0.34558 0.34573 0.34584 0.34645 0.34668 Eigenvalues --- 0.34732 0.35145 0.35166 0.35363 0.37221 Eigenvalues --- 0.41310 0.42029 0.43451 0.45923 0.46505 Eigenvalues --- 0.47610 0.48199 0.58344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.73468503D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37088 -0.18505 -0.27119 0.08536 Iteration 1 RMS(Cart)= 0.00341011 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84578 -0.00001 -0.00007 0.00011 0.00004 2.84582 R2 2.06029 0.00000 0.00004 0.00001 0.00005 2.06035 R3 2.06556 -0.00002 0.00003 -0.00006 -0.00003 2.06553 R4 2.05912 -0.00001 -0.00001 -0.00004 -0.00004 2.05908 R5 2.64133 -0.00006 -0.00017 0.00015 -0.00002 2.64131 R6 2.63068 -0.00007 -0.00018 0.00008 -0.00010 2.63057 R7 2.64079 -0.00008 -0.00020 0.00010 -0.00010 2.64069 R8 2.60394 0.00015 -0.00008 0.00037 0.00029 2.60423 R9 2.62843 -0.00005 -0.00016 0.00012 -0.00003 2.62840 R10 2.84284 -0.00002 -0.00009 0.00012 0.00003 2.84287 R11 2.62134 -0.00009 -0.00013 0.00003 -0.00009 2.62125 R12 2.04886 -0.00001 -0.00001 0.00001 0.00000 2.04886 R13 2.61866 -0.00007 -0.00011 0.00006 -0.00004 2.61861 R14 2.04594 -0.00002 -0.00002 0.00000 -0.00003 2.04591 R15 2.04947 -0.00001 -0.00003 0.00003 0.00000 2.04946 R16 2.06449 -0.00001 0.00003 -0.00004 0.00000 2.06448 R17 2.05951 0.00000 0.00003 0.00002 0.00005 2.05956 R18 2.05873 -0.00002 -0.00002 -0.00006 -0.00009 2.05864 R19 2.69222 0.00028 -0.00014 0.00061 0.00047 2.69269 R20 2.86994 -0.00002 0.00018 -0.00015 0.00003 2.86996 R21 2.06379 -0.00003 0.00003 -0.00006 -0.00003 2.06376 R22 2.06990 -0.00005 0.00009 -0.00013 -0.00004 2.06986 R23 2.88188 0.00001 -0.00014 0.00008 -0.00006 2.88182 R24 2.06731 -0.00002 0.00003 -0.00004 -0.00001 2.06730 R25 2.06488 -0.00001 0.00004 -0.00005 -0.00001 2.06487 R26 2.05969 0.00000 0.00001 0.00001 0.00002 2.05970 R27 2.06412 -0.00001 0.00001 -0.00003 -0.00002 2.06411 R28 2.06366 -0.00001 0.00002 -0.00002 0.00001 2.06367 A1 1.92143 -0.00001 -0.00015 -0.00004 -0.00018 1.92125 A2 1.94901 0.00001 0.00003 0.00008 0.00011 1.94912 A3 1.93638 -0.00001 -0.00004 0.00002 -0.00002 1.93636 A4 1.87379 0.00000 0.00013 -0.00003 0.00011 1.87390 A5 1.89655 0.00000 -0.00015 -0.00010 -0.00025 1.89630 A6 1.88467 0.00000 0.00017 0.00006 0.00024 1.88491 A7 2.11811 0.00003 -0.00004 0.00016 0.00012 2.11823 A8 2.10209 -0.00001 0.00003 -0.00009 -0.00007 2.10202 A9 2.06253 -0.00002 0.00002 -0.00008 -0.00006 2.06247 A10 2.12451 0.00002 -0.00001 0.00006 0.00006 2.12457 A11 2.09085 0.00000 0.00003 -0.00004 -0.00002 2.09083 A12 2.06586 -0.00003 0.00000 -0.00005 -0.00005 2.06581 A13 2.06401 -0.00001 0.00001 -0.00008 -0.00007 2.06394 A14 2.10735 0.00003 -0.00001 0.00022 0.00021 2.10756 A15 2.11175 -0.00002 0.00001 -0.00014 -0.00014 2.11162 A16 2.11219 0.00000 0.00001 0.00003 0.00004 2.11223 A17 2.07659 0.00000 -0.00001 -0.00003 -0.00004 2.07655 A18 2.09437 0.00000 0.00000 0.00000 -0.00001 2.09436 A19 2.08911 0.00000 -0.00004 0.00001 -0.00003 2.08908 A20 2.09668 0.00000 -0.00002 0.00002 0.00000 2.09668 A21 2.09710 0.00000 0.00007 -0.00004 0.00003 2.09713 A22 2.11313 0.00001 0.00000 0.00003 0.00003 2.11317 A23 2.07451 0.00000 -0.00004 0.00001 -0.00003 2.07448 A24 2.09532 -0.00001 0.00004 -0.00004 -0.00001 2.09531 A25 1.94204 -0.00001 0.00000 -0.00006 -0.00006 1.94198 A26 1.92517 0.00000 -0.00012 0.00002 -0.00010 1.92507 A27 1.93748 0.00000 -0.00002 0.00011 0.00009 1.93757 A28 1.88109 0.00000 0.00001 -0.00008 -0.00008 1.88101 A29 1.87241 0.00001 0.00017 0.00009 0.00025 1.87266 A30 1.90383 0.00000 -0.00003 -0.00007 -0.00010 1.90373 A31 2.00923 -0.00003 -0.00026 -0.00019 -0.00045 2.00878 A32 1.97322 0.00004 -0.00034 -0.00003 -0.00037 1.97285 A33 1.83997 -0.00004 0.00037 -0.00028 0.00009 1.84006 A34 1.92153 -0.00003 0.00014 -0.00017 -0.00003 1.92150 A35 1.92739 -0.00001 0.00011 0.00004 0.00015 1.92754 A36 1.91578 0.00003 -0.00006 0.00023 0.00017 1.91595 A37 1.88277 0.00001 -0.00020 0.00021 0.00001 1.88278 A38 1.93668 0.00000 0.00018 -0.00002 0.00015 1.93683 A39 1.90295 0.00000 -0.00029 0.00007 -0.00022 1.90273 A40 1.89933 0.00000 0.00003 -0.00016 -0.00012 1.89921 A41 1.92159 -0.00001 0.00007 -0.00002 0.00005 1.92165 A42 1.92841 0.00000 0.00012 0.00004 0.00016 1.92857 A43 1.87352 0.00001 -0.00012 0.00009 -0.00004 1.87348 A44 1.94187 0.00001 0.00000 0.00004 0.00003 1.94191 A45 1.93854 0.00000 -0.00004 0.00000 -0.00004 1.93850 A46 1.93741 0.00000 0.00001 0.00001 0.00003 1.93744 A47 1.88139 0.00000 0.00000 -0.00003 -0.00004 1.88136 A48 1.88129 0.00000 0.00001 -0.00004 -0.00003 1.88126 A49 1.88074 0.00000 0.00002 0.00002 0.00004 1.88078 D1 2.52578 -0.00002 -0.00284 -0.00262 -0.00546 2.52032 D2 -0.58261 -0.00001 -0.00281 -0.00233 -0.00514 -0.58775 D3 -1.67773 -0.00002 -0.00275 -0.00263 -0.00537 -1.68310 D4 1.49708 -0.00001 -0.00272 -0.00234 -0.00506 1.49202 D5 0.42574 -0.00001 -0.00253 -0.00248 -0.00501 0.42073 D6 -2.68264 0.00000 -0.00251 -0.00219 -0.00470 -2.68733 D7 -3.06558 0.00002 0.00023 0.00070 0.00094 -3.06464 D8 0.00748 0.00000 0.00063 0.00016 0.00079 0.00827 D9 0.04353 0.00001 0.00021 0.00042 0.00063 0.04416 D10 3.11659 -0.00001 0.00060 -0.00012 0.00048 3.11707 D11 3.09334 -0.00001 -0.00013 -0.00045 -0.00057 3.09277 D12 -0.02536 -0.00001 -0.00014 -0.00032 -0.00046 -0.02582 D13 -0.01608 0.00000 -0.00010 -0.00017 -0.00027 -0.01635 D14 -3.13478 0.00000 -0.00012 -0.00005 -0.00016 -3.13494 D15 -0.03702 -0.00001 -0.00018 -0.00033 -0.00052 -0.03754 D16 3.09178 -0.00001 0.00025 -0.00056 -0.00032 3.09146 D17 -3.11103 0.00000 -0.00058 0.00020 -0.00037 -3.11140 D18 0.01777 0.00001 -0.00014 -0.00003 -0.00017 0.01760 D19 1.31872 0.00002 -0.00010 0.00048 0.00038 1.31909 D20 -1.88912 0.00000 0.00028 -0.00004 0.00024 -1.88888 D21 0.00280 0.00000 0.00005 -0.00001 0.00004 0.00285 D22 3.13559 0.00000 0.00017 -0.00015 0.00003 3.13561 D23 -3.12597 0.00000 -0.00038 0.00022 -0.00016 -3.12613 D24 0.00681 0.00000 -0.00026 0.00008 -0.00018 0.00664 D25 1.43287 0.00002 0.00244 0.00360 0.00604 1.43891 D26 -2.76352 0.00002 0.00237 0.00346 0.00584 -2.75768 D27 -0.65114 0.00001 0.00224 0.00346 0.00570 -0.64544 D28 -1.72186 0.00002 0.00288 0.00336 0.00624 -1.71562 D29 0.36493 0.00002 0.00281 0.00323 0.00604 0.37098 D30 2.47731 0.00001 0.00268 0.00322 0.00591 2.48321 D31 0.02366 0.00001 0.00005 0.00025 0.00030 0.02396 D32 3.13888 0.00000 0.00014 0.00005 0.00018 3.13906 D33 -3.10903 0.00001 -0.00007 0.00039 0.00032 -3.10872 D34 0.00618 0.00000 0.00001 0.00019 0.00020 0.00638 D35 -0.01683 0.00000 -0.00003 -0.00015 -0.00018 -0.01701 D36 3.10160 -0.00001 -0.00001 -0.00028 -0.00029 3.10131 D37 -3.13203 0.00000 -0.00011 0.00005 -0.00007 -3.13210 D38 -0.01360 0.00000 -0.00010 -0.00008 -0.00018 -0.01378 D39 1.30882 0.00002 0.00286 0.00059 0.00345 1.31227 D40 -2.86723 0.00001 0.00304 0.00043 0.00347 -2.86375 D41 -0.84087 -0.00002 0.00307 0.00044 0.00352 -0.83735 D42 3.12804 -0.00001 -0.00143 -0.00108 -0.00251 3.12553 D43 -1.03581 -0.00002 -0.00141 -0.00107 -0.00249 -1.03830 D44 1.00260 -0.00001 -0.00171 -0.00102 -0.00272 0.99988 D45 1.07136 0.00001 -0.00175 -0.00073 -0.00248 1.06888 D46 -3.09249 0.00001 -0.00174 -0.00072 -0.00246 -3.09495 D47 -1.05408 0.00002 -0.00203 -0.00067 -0.00269 -1.05677 D48 -1.00228 -0.00001 -0.00153 -0.00115 -0.00269 -1.00496 D49 1.11705 -0.00001 -0.00152 -0.00114 -0.00266 1.11439 D50 -3.12772 0.00000 -0.00181 -0.00109 -0.00290 -3.13062 D51 -3.13494 0.00000 -0.00045 -0.00005 -0.00050 -3.13544 D52 -1.03899 0.00000 -0.00048 -0.00007 -0.00055 -1.03953 D53 1.05317 0.00000 -0.00047 -0.00004 -0.00050 1.05267 D54 1.03988 0.00000 -0.00025 -0.00011 -0.00036 1.03952 D55 3.13584 0.00000 -0.00028 -0.00013 -0.00041 3.13543 D56 -1.05519 0.00000 -0.00027 -0.00010 -0.00037 -1.05555 D57 -1.02660 0.00000 -0.00021 -0.00023 -0.00045 -1.02704 D58 1.06936 0.00000 -0.00024 -0.00025 -0.00050 1.06886 D59 -3.12167 0.00000 -0.00024 -0.00022 -0.00045 -3.12212 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.013935 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-6.988354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018114 -0.009984 0.005345 2 6 0 -0.021687 -0.026078 1.511199 3 6 0 1.169409 0.005160 2.241912 4 6 0 1.179770 -0.100706 3.635252 5 6 0 -0.039718 -0.194381 4.297558 6 6 0 -1.236496 -0.186686 3.596326 7 6 0 -1.220922 -0.113031 2.212661 8 1 0 -2.151520 -0.144342 1.656592 9 1 0 -2.177448 -0.262745 4.126373 10 1 0 -0.045159 -0.282654 5.378156 11 6 0 2.477922 -0.128996 4.394965 12 1 0 2.864542 0.879920 4.556582 13 1 0 2.334392 -0.590710 5.371713 14 1 0 3.239021 -0.683632 3.847365 15 8 0 2.377182 0.061607 1.580662 16 6 0 2.706224 1.334315 1.030839 17 6 0 3.152172 2.337662 2.080091 18 6 0 3.513617 3.673412 1.439199 19 1 0 3.840343 4.395341 2.187568 20 1 0 4.322022 3.555102 0.714247 21 1 0 2.656181 4.100958 0.915202 22 1 0 2.346323 2.475243 2.807034 23 1 0 4.009817 1.927008 2.618391 24 1 0 3.511947 1.143620 0.318717 25 1 0 1.852884 1.735467 0.473510 26 1 0 -0.829946 -0.628901 -0.377539 27 1 0 -0.163949 0.999352 -0.387966 28 1 0 0.924777 -0.390837 -0.386023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505944 0.000000 3 C 2.532325 1.397721 0.000000 4 C 3.823529 2.441447 1.397394 0.000000 5 C 4.296226 2.791495 2.393216 1.390890 0.000000 6 C 3.796158 2.418534 2.767602 2.418108 1.387106 7 C 2.515871 1.392040 2.393430 2.790562 2.397635 8 H 2.701127 2.138063 3.375429 3.874854 3.381850 9 H 4.659343 3.397418 3.850249 3.396817 2.145662 10 H 5.379793 3.875530 3.375505 2.138053 1.084211 11 C 5.051052 3.817688 2.523062 1.504382 2.520372 12 H 5.460347 4.292493 2.999396 2.156138 3.107401 13 H 5.888076 4.557794 3.392330 2.142092 2.635771 14 H 5.081717 4.064759 2.708359 2.150653 3.345470 15 O 2.867786 2.401475 1.378098 2.383585 3.645333 16 C 3.206369 3.085922 2.365408 3.342501 4.533052 17 C 4.457211 3.998036 3.065633 3.500648 4.638595 18 C 5.300610 5.117595 4.426707 4.951106 5.979650 19 H 6.249534 5.909458 5.139118 5.421151 6.369653 20 H 5.661198 5.685753 4.987467 5.636572 6.776689 21 H 4.987940 4.955665 4.554801 5.218471 6.095747 22 H 4.429038 3.680118 2.793886 2.946575 3.878369 23 H 5.177275 4.614482 3.450096 3.626955 4.870177 24 H 3.726974 3.908552 3.237631 4.241085 5.498704 25 H 2.601233 2.773780 2.566778 3.717691 4.682904 26 H 1.090288 2.141030 3.355737 4.518897 4.761280 27 H 1.093033 2.163001 3.111674 4.382007 4.836792 28 H 1.089616 2.151348 2.668839 4.039783 4.785893 6 7 8 9 10 6 C 0.000000 7 C 1.385711 0.000000 8 H 2.145141 1.084530 0.000000 9 H 1.082647 2.144679 2.472754 0.000000 10 H 2.145556 3.381057 4.278542 2.472652 0.000000 11 C 3.799744 4.294666 5.378722 4.665029 2.712234 12 H 4.344911 4.813619 5.883870 5.187718 3.239278 13 H 4.008302 4.779963 5.841642 4.692029 2.399418 14 H 4.510014 4.784238 5.843651 5.439956 3.645537 15 O 4.145264 3.657359 4.534018 5.227858 4.517434 16 C 4.943704 4.349022 5.116217 5.998599 5.392946 17 C 5.285046 5.014721 5.871018 6.273296 5.288309 18 C 6.489770 6.111567 6.834931 7.423102 6.620478 19 H 6.982397 6.778086 7.536118 7.853059 6.867359 20 H 7.294140 6.813566 7.515361 8.274157 7.453368 21 H 6.381634 5.871374 6.456487 7.260681 6.814048 22 H 4.532708 4.447210 5.330697 5.449930 4.464958 23 H 5.740023 5.629122 6.570969 6.734336 5.379754 24 H 5.921161 5.250357 5.960169 6.988943 6.347061 25 H 4.794885 3.986211 4.579150 5.794811 5.633022 26 H 4.019009 2.669854 2.473670 4.715406 5.819261 27 H 4.293206 3.019578 3.072246 5.101600 5.908114 28 H 4.535624 3.381473 3.700897 5.477402 5.846216 11 12 13 14 15 11 C 0.000000 12 H 1.092478 0.000000 13 H 1.089870 1.763024 0.000000 14 H 1.089384 1.757247 1.775000 0.000000 15 O 2.822548 3.124620 3.847001 2.536945 0.000000 16 C 3.675697 3.558427 4.763105 3.505539 1.424908 17 C 3.449298 2.888035 4.480949 3.501288 2.455701 18 C 4.926208 4.235914 5.919288 4.985829 3.789015 19 H 5.215211 4.350011 6.104701 5.377033 4.614155 20 H 5.524579 4.903507 6.544496 5.381095 4.091160 21 H 5.480241 4.866019 6.478873 5.641771 4.103296 22 H 3.053016 2.423741 3.997223 3.443499 2.707504 23 H 3.119307 2.482868 4.089834 2.986628 2.687397 24 H 4.393696 4.295133 5.470586 3.983051 2.012697 25 H 4.386879 4.292655 5.443836 4.376793 2.074243 26 H 5.828266 6.345969 6.562651 5.865944 3.820604 27 H 5.579344 5.799531 6.476412 5.687765 3.348463 28 H 5.033753 5.459566 5.931147 4.833532 2.486371 16 17 18 19 20 16 C 0.000000 17 C 1.518718 0.000000 18 C 2.507990 1.524996 0.000000 19 H 3.463254 2.172366 1.089948 0.000000 20 H 2.764584 2.171690 1.092278 1.763148 0.000000 21 H 2.769510 2.170757 1.092046 1.762900 1.764473 22 H 2.141521 1.093968 2.160823 2.510500 3.073961 23 H 2.137980 1.092684 2.164863 2.511374 2.524663 24 H 1.092095 2.158151 2.766827 3.764856 2.574473 25 H 1.095321 2.152184 2.728777 3.736699 3.076633 26 H 4.282784 5.540551 6.377850 7.323549 6.726117 27 H 3.219177 4.345001 4.900369 5.848116 5.279267 28 H 2.856082 4.299735 5.152829 6.166960 5.321870 21 22 23 24 25 21 H 0.000000 22 H 2.513561 0.000000 23 H 3.075588 1.761636 0.000000 24 H 3.135917 3.053460 2.479934 0.000000 25 H 2.536913 2.497216 3.047879 1.768257 0.000000 26 H 6.016296 5.464970 6.239517 4.741164 3.675880 27 H 4.389913 4.322932 5.226763 3.745987 2.313356 28 H 4.986699 4.520047 4.890438 3.089444 2.474136 26 27 28 26 H 0.000000 27 H 1.759224 0.000000 28 H 1.770818 1.765772 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723516 2.567593 -0.426027 2 6 0 -1.169167 1.172475 -0.075445 3 6 0 -0.438881 0.051921 -0.481236 4 6 0 -0.891796 -1.247648 -0.238959 5 6 0 -2.080522 -1.410190 0.464662 6 6 0 -2.801814 -0.313305 0.912598 7 6 0 -2.349696 0.966346 0.632818 8 1 0 -2.928422 1.827808 0.947725 9 1 0 -3.726634 -0.456497 1.456959 10 1 0 -2.445694 -2.413279 0.654335 11 6 0 -0.120357 -2.437383 -0.741530 12 1 0 0.700084 -2.691632 -0.066444 13 1 0 -0.772635 -3.307423 -0.814878 14 1 0 0.315466 -2.235705 -1.719356 15 8 0 0.719528 0.216386 -1.209381 16 6 0 1.848637 0.653488 -0.458104 17 6 0 2.456207 -0.445894 0.395549 18 6 0 3.672117 0.066019 1.160480 19 1 0 4.115716 -0.721086 1.770130 20 1 0 4.441054 0.431661 0.476291 21 1 0 3.398883 0.888565 1.824803 22 1 0 1.699515 -0.813574 1.094830 23 1 0 2.734983 -1.281109 -0.251491 24 1 0 2.571095 1.005381 -1.197630 25 1 0 1.573337 1.504360 0.174316 26 1 0 -1.590496 3.201009 -0.615386 27 1 0 -0.155679 3.026428 0.387455 28 1 0 -0.094073 2.563479 -1.315435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3000980 0.6988334 0.5451660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 713.9703387630 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.83D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.17D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000378 -0.000057 -0.000412 Ang= -0.06 deg. 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(RM062X) = -503.948361283 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0041 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 0.000007272 -0.000000702 0.000004657 2 6 0.000036984 -0.000010324 0.000008521 3 6 -0.000090270 -0.000022833 0.000095351 4 6 0.000014886 0.000012050 -0.000048350 5 6 -0.000024708 0.000026846 -0.000007471 6 6 0.000040053 0.000001237 0.000001198 7 6 0.000015706 0.000001258 0.000017652 8 1 0.000006585 -0.000003236 0.000012007 9 1 0.000008438 0.000004564 -0.000004869 10 1 0.000003925 0.000005057 -0.000006417 11 6 0.000005773 -0.000003255 0.000006737 12 1 -0.000012037 0.000008907 0.000017508 13 1 0.000002408 0.000003808 -0.000008036 14 1 -0.000008563 0.000022376 0.000002750 15 8 -0.000010309 -0.000152291 -0.000051613 16 6 0.000034698 0.000244508 -0.000045740 17 6 -0.000037543 -0.000077114 0.000015949 18 6 0.000005946 0.000023271 -0.000028441 19 1 -0.000004362 -0.000000304 -0.000013261 20 1 -0.000007608 -0.000000879 -0.000003119 21 1 0.000000435 -0.000006284 -0.000002926 22 1 0.000016265 0.000016012 -0.000014923 23 1 0.000000681 0.000011137 -0.000018774 24 1 0.000002566 -0.000035367 0.000041969 25 1 -0.000010822 -0.000055511 0.000002245 26 1 0.000006346 -0.000003665 0.000010503 27 1 0.000001085 -0.000010385 0.000006688 28 1 -0.000003827 0.000001121 0.000010207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244508 RMS 0.000039874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122223 RMS 0.000020787 Search for a local minimum. Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.21D-06 DEPred=-6.99D-07 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 2.5910D-01 6.5505D-02 Trust test= 1.73D+00 RLast= 2.18D-02 DXMaxT set to 1.54D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00142 0.00410 0.00550 0.00703 0.01177 Eigenvalues --- 0.01508 0.01566 0.02057 0.02092 0.02137 Eigenvalues --- 0.02141 0.02149 0.02172 0.02341 0.03800 Eigenvalues --- 0.04565 0.04983 0.05144 0.05519 0.05547 Eigenvalues --- 0.05823 0.07137 0.07219 0.07253 0.07307 Eigenvalues --- 0.08127 0.11776 0.12078 0.14070 0.15950 Eigenvalues --- 0.15984 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16014 0.16046 Eigenvalues --- 0.16082 0.21782 0.22094 0.22883 0.23500 Eigenvalues --- 0.23638 0.24959 0.24977 0.25679 0.29805 Eigenvalues --- 0.30726 0.31720 0.32188 0.33985 0.34282 Eigenvalues --- 0.34348 0.34430 0.34435 0.34458 0.34482 Eigenvalues --- 0.34519 0.34581 0.34599 0.34661 0.34667 Eigenvalues --- 0.34763 0.35145 0.35171 0.35365 0.35909 Eigenvalues --- 0.39963 0.42051 0.43409 0.45923 0.46506 Eigenvalues --- 0.47428 0.49737 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.24164583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34100 -0.11972 -0.39643 0.17576 -0.00062 Iteration 1 RMS(Cart)= 0.00157301 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84582 -0.00002 0.00001 -0.00006 -0.00005 2.84577 R2 2.06035 -0.00001 -0.00001 0.00001 0.00001 2.06035 R3 2.06553 0.00000 -0.00004 0.00002 -0.00002 2.06552 R4 2.05908 -0.00001 -0.00003 -0.00001 -0.00004 2.05904 R5 2.64131 -0.00007 -0.00012 -0.00002 -0.00014 2.64117 R6 2.63057 -0.00003 -0.00012 0.00004 -0.00007 2.63050 R7 2.64069 -0.00004 -0.00015 0.00000 -0.00014 2.64055 R8 2.60423 0.00004 0.00027 -0.00005 0.00023 2.60445 R9 2.62840 -0.00001 -0.00007 0.00006 -0.00001 2.62839 R10 2.84287 -0.00001 0.00001 -0.00004 -0.00003 2.84284 R11 2.62125 -0.00004 -0.00013 0.00003 -0.00010 2.62115 R12 2.04886 -0.00001 -0.00003 0.00002 -0.00001 2.04885 R13 2.61861 -0.00003 -0.00009 0.00005 -0.00004 2.61857 R14 2.04591 -0.00001 -0.00005 0.00003 -0.00003 2.04588 R15 2.04946 -0.00001 -0.00003 0.00002 -0.00001 2.04945 R16 2.06448 0.00000 -0.00002 0.00005 0.00002 2.06451 R17 2.05956 -0.00001 0.00000 0.00000 0.00001 2.05956 R18 2.05864 -0.00002 -0.00006 -0.00002 -0.00008 2.05856 R19 2.69269 0.00012 0.00048 0.00008 0.00056 2.69325 R20 2.86996 -0.00004 -0.00009 -0.00005 -0.00014 2.86982 R21 2.06376 -0.00002 -0.00003 -0.00003 -0.00006 2.06370 R22 2.06986 -0.00001 -0.00011 0.00005 -0.00006 2.06980 R23 2.88182 0.00002 -0.00001 0.00008 0.00006 2.88189 R24 2.06730 -0.00002 -0.00002 -0.00003 -0.00005 2.06725 R25 2.06487 -0.00001 -0.00004 0.00001 -0.00002 2.06485 R26 2.05970 0.00000 -0.00001 0.00001 0.00000 2.05971 R27 2.06411 -0.00001 -0.00003 0.00000 -0.00002 2.06408 R28 2.06367 -0.00001 -0.00001 0.00000 -0.00001 2.06366 A1 1.92125 0.00000 -0.00009 0.00000 -0.00009 1.92116 A2 1.94912 -0.00001 0.00017 -0.00018 -0.00001 1.94912 A3 1.93636 0.00000 -0.00008 0.00005 -0.00003 1.93633 A4 1.87390 0.00000 0.00004 0.00005 0.00009 1.87399 A5 1.89630 0.00001 -0.00008 0.00001 -0.00007 1.89623 A6 1.88491 0.00000 0.00004 0.00008 0.00012 1.88503 A7 2.11823 -0.00002 0.00006 -0.00004 0.00002 2.11825 A8 2.10202 0.00002 0.00004 0.00001 0.00004 2.10206 A9 2.06247 0.00000 -0.00009 0.00004 -0.00006 2.06241 A10 2.12457 0.00002 0.00012 0.00001 0.00013 2.12470 A11 2.09083 -0.00007 -0.00003 -0.00016 -0.00019 2.09065 A12 2.06581 0.00005 -0.00007 0.00016 0.00008 2.06589 A13 2.06394 -0.00001 -0.00008 -0.00001 -0.00008 2.06385 A14 2.10756 0.00004 0.00009 0.00013 0.00022 2.10778 A15 2.11162 -0.00002 -0.00001 -0.00012 -0.00013 2.11149 A16 2.11223 0.00000 0.00001 -0.00001 0.00001 2.11224 A17 2.07655 0.00000 -0.00002 0.00000 -0.00002 2.07653 A18 2.09436 0.00000 0.00001 0.00001 0.00002 2.09438 A19 2.08908 0.00000 0.00000 0.00001 0.00001 2.08909 A20 2.09668 0.00000 0.00002 0.00001 0.00003 2.09670 A21 2.09713 -0.00001 -0.00002 -0.00002 -0.00003 2.09709 A22 2.11317 -0.00001 0.00004 -0.00004 0.00000 2.11316 A23 2.07448 0.00001 -0.00001 0.00004 0.00002 2.07450 A24 2.09531 0.00000 -0.00002 0.00000 -0.00002 2.09529 A25 1.94198 0.00000 -0.00004 -0.00002 -0.00005 1.94193 A26 1.92507 0.00000 0.00000 -0.00010 -0.00010 1.92497 A27 1.93757 0.00000 0.00004 0.00000 0.00003 1.93760 A28 1.88101 0.00000 -0.00002 -0.00006 -0.00007 1.88094 A29 1.87266 0.00001 0.00009 0.00011 0.00020 1.87287 A30 1.90373 0.00000 -0.00008 0.00007 -0.00001 1.90372 A31 2.00878 -0.00006 -0.00034 -0.00024 -0.00059 2.00819 A32 1.97285 0.00004 -0.00025 0.00004 -0.00021 1.97264 A33 1.84006 -0.00003 -0.00005 -0.00027 -0.00032 1.83974 A34 1.92150 -0.00005 -0.00031 -0.00003 -0.00034 1.92115 A35 1.92754 -0.00001 0.00018 -0.00007 0.00010 1.92765 A36 1.91595 0.00003 0.00025 0.00021 0.00045 1.91640 A37 1.88278 0.00001 0.00019 0.00011 0.00030 1.88308 A38 1.93683 -0.00002 -0.00008 0.00004 -0.00004 1.93679 A39 1.90273 0.00002 0.00005 0.00002 0.00007 1.90280 A40 1.89921 0.00000 -0.00008 0.00003 -0.00005 1.89916 A41 1.92165 -0.00001 0.00002 -0.00007 -0.00005 1.92159 A42 1.92857 0.00000 0.00004 -0.00003 0.00001 1.92858 A43 1.87348 0.00000 0.00005 0.00001 0.00006 1.87355 A44 1.94191 0.00000 -0.00004 0.00006 0.00002 1.94192 A45 1.93850 0.00000 0.00001 -0.00001 0.00000 1.93850 A46 1.93744 0.00000 0.00003 -0.00005 -0.00003 1.93741 A47 1.88136 0.00000 -0.00002 0.00001 -0.00001 1.88135 A48 1.88126 0.00000 -0.00002 0.00000 -0.00002 1.88124 A49 1.88078 0.00000 0.00004 0.00000 0.00004 1.88082 D1 2.52032 0.00000 -0.00167 -0.00083 -0.00250 2.51782 D2 -0.58775 0.00000 -0.00170 -0.00097 -0.00267 -0.59042 D3 -1.68310 0.00000 -0.00157 -0.00088 -0.00245 -1.68555 D4 1.49202 0.00000 -0.00161 -0.00102 -0.00263 1.48939 D5 0.42073 0.00000 -0.00146 -0.00087 -0.00233 0.41841 D6 -2.68733 -0.00001 -0.00150 -0.00101 -0.00250 -2.68984 D7 -3.06464 -0.00001 0.00007 -0.00032 -0.00025 -3.06489 D8 0.00827 -0.00001 0.00039 -0.00011 0.00028 0.00855 D9 0.04416 -0.00001 0.00011 -0.00018 -0.00007 0.04409 D10 3.11707 0.00000 0.00042 0.00003 0.00045 3.11753 D11 3.09277 0.00001 -0.00012 0.00026 0.00013 3.09291 D12 -0.02582 0.00001 -0.00005 0.00013 0.00008 -0.02574 D13 -0.01635 0.00000 -0.00016 0.00012 -0.00004 -0.01639 D14 -3.13494 0.00000 -0.00009 -0.00001 -0.00010 -3.13504 D15 -0.03754 0.00001 -0.00001 0.00015 0.00014 -0.03740 D16 3.09146 0.00001 0.00006 0.00048 0.00055 3.09201 D17 -3.11140 0.00000 -0.00032 -0.00004 -0.00037 -3.11177 D18 0.01760 0.00000 -0.00025 0.00029 0.00004 0.01764 D19 1.31909 -0.00002 0.00014 -0.00003 0.00011 1.31921 D20 -1.88888 -0.00001 0.00045 0.00017 0.00062 -1.88826 D21 0.00285 0.00000 -0.00004 -0.00006 -0.00011 0.00274 D22 3.13561 0.00000 -0.00010 0.00006 -0.00004 3.13557 D23 -3.12613 0.00000 -0.00012 -0.00040 -0.00051 -3.12664 D24 0.00664 0.00000 -0.00017 -0.00027 -0.00045 0.00619 D25 1.43891 0.00002 0.00209 0.00278 0.00487 1.44378 D26 -2.75768 0.00001 0.00205 0.00263 0.00468 -2.75300 D27 -0.64544 0.00001 0.00197 0.00265 0.00462 -0.64082 D28 -1.71562 0.00002 0.00217 0.00312 0.00528 -1.71033 D29 0.37098 0.00001 0.00212 0.00297 0.00509 0.37607 D30 2.48321 0.00001 0.00205 0.00299 0.00504 2.48825 D31 0.02396 0.00000 -0.00001 0.00001 0.00000 0.02396 D32 3.13906 0.00000 0.00014 0.00003 0.00017 3.13924 D33 -3.10872 0.00000 0.00005 -0.00012 -0.00007 -3.10879 D34 0.00638 0.00000 0.00020 -0.00010 0.00011 0.00649 D35 -0.01701 0.00000 0.00011 -0.00004 0.00008 -0.01693 D36 3.10131 0.00001 0.00004 0.00010 0.00014 3.10145 D37 -3.13210 0.00000 -0.00004 -0.00006 -0.00010 -3.13220 D38 -0.01378 0.00000 -0.00011 0.00007 -0.00004 -0.01382 D39 1.31227 -0.00001 0.00026 -0.00052 -0.00026 1.31202 D40 -2.86375 -0.00001 0.00030 -0.00076 -0.00045 -2.86421 D41 -0.83735 -0.00004 0.00035 -0.00079 -0.00044 -0.83779 D42 3.12553 0.00000 -0.00052 -0.00018 -0.00070 3.12483 D43 -1.03830 -0.00001 -0.00051 -0.00023 -0.00074 -1.03904 D44 0.99988 0.00001 -0.00047 -0.00019 -0.00066 0.99922 D45 1.06888 0.00002 -0.00041 0.00018 -0.00024 1.06865 D46 -3.09495 0.00001 -0.00041 0.00013 -0.00028 -3.09523 D47 -1.05677 0.00002 -0.00036 0.00017 -0.00019 -1.05696 D48 -1.00496 -0.00001 -0.00091 -0.00004 -0.00095 -1.00592 D49 1.11439 -0.00002 -0.00090 -0.00009 -0.00100 1.11339 D50 -3.13062 -0.00001 -0.00086 -0.00005 -0.00091 -3.13153 D51 -3.13544 0.00000 -0.00003 -0.00011 -0.00013 -3.13558 D52 -1.03953 0.00000 -0.00007 -0.00006 -0.00013 -1.03966 D53 1.05267 0.00001 0.00001 -0.00010 -0.00010 1.05257 D54 1.03952 0.00000 -0.00005 -0.00011 -0.00016 1.03936 D55 3.13543 0.00000 -0.00009 -0.00007 -0.00016 3.13528 D56 -1.05555 0.00000 -0.00001 -0.00011 -0.00012 -1.05568 D57 -1.02704 0.00000 -0.00015 -0.00007 -0.00021 -1.02726 D58 1.06886 0.00000 -0.00019 -0.00002 -0.00021 1.06865 D59 -3.12212 0.00000 -0.00011 -0.00006 -0.00018 -3.12230 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007988 0.001800 NO RMS Displacement 0.001573 0.001200 NO Predicted change in Energy=-3.199562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018080 -0.010426 0.005210 2 6 0 -0.021541 -0.026242 1.511042 3 6 0 1.169546 0.004681 2.241642 4 6 0 1.180108 -0.100622 3.634947 5 6 0 -0.039349 -0.193594 4.297398 6 6 0 -1.236152 -0.185625 3.596314 7 6 0 -1.220705 -0.112398 2.212647 8 1 0 -2.151392 -0.143373 1.656720 9 1 0 -2.177088 -0.260972 4.126462 10 1 0 -0.044699 -0.281470 5.378023 11 6 0 2.478190 -0.128571 4.394761 12 1 0 2.862230 0.880716 4.560258 13 1 0 2.335504 -0.594198 5.369777 14 1 0 3.240680 -0.679405 3.845347 15 8 0 2.377272 0.060889 1.580036 16 6 0 2.705883 1.334163 1.030492 17 6 0 3.151632 2.337015 2.080196 18 6 0 3.513547 3.672926 1.439825 19 1 0 3.840028 4.394618 2.188531 20 1 0 4.322254 3.554715 0.715213 21 1 0 2.656382 4.100720 0.915599 22 1 0 2.345600 2.474576 2.806898 23 1 0 4.009027 1.925990 2.618586 24 1 0 3.511646 1.143675 0.318412 25 1 0 1.852209 1.734838 0.473396 26 1 0 -0.828646 -0.631159 -0.377426 27 1 0 -0.166026 0.998525 -0.388275 28 1 0 0.925526 -0.389511 -0.386099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505919 0.000000 3 C 2.532254 1.397649 0.000000 4 C 3.823451 2.441406 1.397318 0.000000 5 C 4.296147 2.791434 2.393088 1.390885 0.000000 6 C 3.796105 2.418479 2.767441 2.418063 1.387054 7 C 2.515846 1.392000 2.393292 2.790516 2.397578 8 H 2.701144 2.138038 3.375304 3.874803 3.381778 9 H 4.659271 3.397337 3.850075 3.396773 2.145621 10 H 5.379711 3.875464 3.375375 2.138030 1.084206 11 C 5.051087 3.817717 2.523138 1.504366 2.520260 12 H 5.462489 4.293766 3.001432 2.156098 3.105221 13 H 5.887166 4.557200 3.391658 2.142007 2.636363 14 H 5.080718 4.064196 2.707294 2.150631 3.346483 15 O 2.867556 2.401387 1.378218 2.383683 3.645391 16 C 3.206104 3.085527 2.365321 3.342122 4.532440 17 C 4.456806 3.997242 3.065047 3.499461 4.637060 18 C 5.300717 5.117203 4.426429 4.950067 5.978191 19 H 6.249505 5.908867 5.138662 5.419822 6.367776 20 H 5.661523 5.685522 4.987214 5.635549 6.775356 21 H 4.988294 4.955566 4.554844 5.217807 6.094641 22 H 4.428507 3.679224 2.793385 2.945451 3.876687 23 H 5.176585 4.613387 3.449082 3.625317 4.868304 24 H 3.726797 3.908259 3.237523 4.240725 5.498198 25 H 2.600601 2.772914 2.566353 3.716993 4.681862 26 H 1.090292 2.140947 3.355082 4.518373 4.761137 27 H 1.093024 2.162967 3.112546 4.382524 4.836602 28 H 1.089596 2.151289 2.668325 4.039440 4.785865 6 7 8 9 10 6 C 0.000000 7 C 1.385689 0.000000 8 H 2.145104 1.084524 0.000000 9 H 1.082634 2.144628 2.472673 0.000000 10 H 2.145515 3.381003 4.278472 2.472633 0.000000 11 C 3.799620 4.294614 5.378672 4.664883 2.712038 12 H 4.343156 4.813306 5.883510 5.185206 3.235684 13 H 4.008595 4.779773 5.841427 4.692586 2.400674 14 H 4.510860 4.784471 5.843959 5.441169 3.647075 15 O 4.145235 3.657276 4.533917 5.227818 4.517506 16 C 4.942958 4.348347 5.115505 5.997741 5.392309 17 C 5.283462 5.013432 5.869729 6.271523 5.286649 18 C 6.488335 6.110570 6.833938 7.421381 6.618743 19 H 6.980550 6.776784 7.534806 7.850846 6.865112 20 H 7.292925 6.812813 7.514678 8.272698 7.451737 21 H 6.380501 5.870647 6.455716 7.259230 6.812683 22 H 4.530871 4.445683 5.329118 5.447860 4.463183 23 H 5.738185 5.627602 6.569490 6.732348 5.377737 24 H 5.920579 5.249856 5.959661 6.988274 6.346518 25 H 4.793617 3.984981 4.577854 5.793391 5.631973 26 H 4.019349 2.670449 2.474943 4.715966 5.819111 27 H 4.292357 3.018491 3.070442 5.100348 5.907901 28 H 4.535860 3.381801 3.701502 5.477768 5.846205 11 12 13 14 15 11 C 0.000000 12 H 1.092491 0.000000 13 H 1.089873 1.762990 0.000000 14 H 1.089341 1.757355 1.774962 0.000000 15 O 2.822898 3.128741 3.846169 2.534786 0.000000 16 C 3.675560 3.562205 4.762893 3.501981 1.425206 17 C 3.448166 2.890548 4.481007 3.496066 2.455716 18 C 4.924936 4.237659 5.919515 4.980339 3.789141 19 H 5.213568 4.350711 6.105097 5.371216 4.614231 20 H 5.523246 4.905743 6.544129 5.375436 4.091173 21 H 5.479345 4.867683 6.479577 5.636880 4.103609 22 H 3.052092 2.425194 3.998228 3.439061 2.707781 23 H 3.117608 2.485524 4.089141 2.980500 2.686970 24 H 4.393548 4.299319 5.469899 3.979486 2.012691 25 H 4.386485 4.295591 5.443577 4.373382 2.074235 26 H 5.827652 6.347366 6.560758 5.864601 3.819489 27 H 5.580292 5.802774 6.476850 5.687236 3.349892 28 H 5.033436 5.461753 5.929591 4.832092 2.485179 16 17 18 19 20 16 C 0.000000 17 C 1.518644 0.000000 18 C 2.507925 1.525030 0.000000 19 H 3.463196 2.172408 1.089950 0.000000 20 H 2.764581 2.171711 1.092266 1.763136 0.000000 21 H 2.769384 2.170763 1.092040 1.762881 1.764485 22 H 2.141486 1.093941 2.160794 2.510429 3.073924 23 H 2.137869 1.092671 2.164894 2.511500 2.524616 24 H 1.092061 2.158136 2.766709 3.764812 2.574422 25 H 1.095288 2.152422 2.729508 3.737318 3.077589 26 H 4.282245 5.540088 6.378259 7.323871 6.726602 27 H 3.220779 4.346465 4.902410 5.849944 5.281709 28 H 2.854375 4.297918 5.151238 6.165301 5.320486 21 22 23 24 25 21 H 0.000000 22 H 2.513551 0.000000 23 H 3.075591 1.761646 0.000000 24 H 3.135638 3.053444 2.479960 0.000000 25 H 2.537643 2.497174 3.047990 1.768397 0.000000 26 H 6.017309 5.464554 6.238443 4.740502 3.675435 27 H 4.392003 4.323901 5.228046 3.747766 2.314715 28 H 4.985224 4.518278 4.888522 3.087882 2.471909 26 27 28 26 H 0.000000 27 H 1.759276 0.000000 28 H 1.770759 1.765824 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724186 2.567605 -0.425738 2 6 0 -1.169370 1.172295 -0.075436 3 6 0 -0.438976 0.052087 -0.481737 4 6 0 -0.891196 -1.247655 -0.239528 5 6 0 -2.079603 -1.410736 0.464499 6 6 0 -2.801063 -0.314230 0.912928 7 6 0 -2.349487 0.965618 0.633277 8 1 0 -2.928334 1.826796 0.948712 9 1 0 -3.725541 -0.457819 1.457739 10 1 0 -2.444324 -2.413991 0.654131 11 6 0 -0.119364 -2.437158 -0.741997 12 1 0 0.698131 -2.694065 -0.064328 13 1 0 -0.772518 -3.306162 -0.819751 14 1 0 0.320280 -2.233810 -1.717716 15 8 0 0.719425 0.217312 -1.209949 16 6 0 1.848262 0.654337 -0.457655 17 6 0 2.455368 -0.445536 0.395564 18 6 0 3.671393 0.065736 1.160810 19 1 0 4.114642 -0.721689 1.770304 20 1 0 4.440538 0.431291 0.476829 21 1 0 3.398336 0.888164 1.825343 22 1 0 1.698574 -0.813265 1.094667 23 1 0 2.733951 -1.280521 -0.251833 24 1 0 2.570881 1.006528 -1.196830 25 1 0 1.572130 1.504869 0.174804 26 1 0 -1.591372 3.200140 -0.617112 27 1 0 -0.158340 3.027250 0.388662 28 1 0 -0.093101 2.563607 -1.313958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2998796 0.6990471 0.5453275 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.0014722602 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.83D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.17D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 0.000029 -0.000103 Ang= -0.02 deg. 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(RM062X) = -503.948361813 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0041 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 0.000002225 -0.000025992 -0.000003439 2 6 -0.000001324 -0.000009057 0.000004753 3 6 0.000052022 -0.000014885 0.000032974 4 6 -0.000000397 0.000021239 -0.000015896 5 6 -0.000010457 0.000018711 0.000017841 6 6 0.000014301 0.000005929 0.000007273 7 6 -0.000011300 -0.000004642 -0.000004092 8 1 0.000001480 -0.000004900 0.000006994 9 1 0.000001144 -0.000001554 0.000002643 10 1 0.000002594 0.000006573 0.000001061 11 6 0.000010255 -0.000015738 0.000014787 12 1 -0.000012112 0.000008433 0.000016926 13 1 0.000004836 0.000005654 -0.000001412 14 1 0.000001437 0.000019529 0.000001475 15 8 -0.000062278 -0.000009744 -0.000064583 16 6 0.000026022 0.000028170 0.000031981 17 6 -0.000031645 -0.000028739 -0.000008771 18 6 0.000001779 0.000017328 -0.000015219 19 1 -0.000004511 -0.000002559 -0.000011685 20 1 -0.000005033 -0.000001123 -0.000008864 21 1 -0.000000774 -0.000005240 -0.000007538 22 1 0.000010180 0.000013785 -0.000004618 23 1 0.000002966 0.000009930 -0.000012023 24 1 0.000010308 -0.000011948 0.000015051 25 1 0.000002144 -0.000015401 -0.000007278 26 1 0.000000011 0.000003756 0.000002934 27 1 0.000000560 -0.000004941 0.000004804 28 1 -0.000004432 -0.000002577 0.000003921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064583 RMS 0.000016651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000055957 RMS 0.000011284 Search for a local minimum. Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.31D-07 DEPred=-3.20D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.39D-02 DXMaxT set to 1.54D-01 ITU= 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00409 0.00501 0.00681 0.00977 Eigenvalues --- 0.01508 0.01576 0.02054 0.02095 0.02137 Eigenvalues --- 0.02142 0.02153 0.02179 0.02363 0.03793 Eigenvalues --- 0.04518 0.04969 0.05217 0.05517 0.05550 Eigenvalues --- 0.05905 0.07138 0.07221 0.07252 0.07360 Eigenvalues --- 0.08095 0.11834 0.12042 0.14070 0.15971 Eigenvalues --- 0.15980 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16030 0.16078 Eigenvalues --- 0.16125 0.21722 0.22100 0.23251 0.23512 Eigenvalues --- 0.24327 0.24976 0.25009 0.28659 0.29815 Eigenvalues --- 0.30643 0.31725 0.32326 0.33768 0.34302 Eigenvalues --- 0.34339 0.34434 0.34450 0.34471 0.34503 Eigenvalues --- 0.34560 0.34581 0.34596 0.34661 0.34675 Eigenvalues --- 0.34706 0.35146 0.35172 0.35369 0.38092 Eigenvalues --- 0.38849 0.42454 0.43033 0.45927 0.46507 Eigenvalues --- 0.47416 0.48902 0.57837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.94018043D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72865 -0.51458 -0.31444 0.08325 0.01712 Iteration 1 RMS(Cart)= 0.00238490 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84577 0.00000 -0.00003 0.00002 -0.00001 2.84576 R2 2.06035 -0.00001 0.00000 0.00000 0.00001 2.06036 R3 2.06552 0.00000 -0.00003 0.00002 -0.00001 2.06551 R4 2.05904 -0.00001 -0.00003 -0.00002 -0.00005 2.05898 R5 2.64117 0.00001 -0.00011 0.00005 -0.00006 2.64111 R6 2.63050 0.00000 -0.00007 -0.00002 -0.00009 2.63041 R7 2.64055 0.00002 -0.00013 0.00002 -0.00011 2.64044 R8 2.60445 -0.00001 0.00025 -0.00003 0.00022 2.60468 R9 2.62839 0.00001 -0.00002 0.00002 0.00000 2.62839 R10 2.84284 0.00001 -0.00002 0.00004 0.00002 2.84286 R11 2.62115 -0.00001 -0.00010 -0.00003 -0.00013 2.62102 R12 2.04885 0.00000 -0.00001 0.00000 -0.00001 2.04884 R13 2.61857 0.00000 -0.00005 0.00000 -0.00004 2.61853 R14 2.04588 0.00000 -0.00003 0.00001 -0.00002 2.04586 R15 2.04945 0.00000 -0.00001 0.00000 -0.00002 2.04944 R16 2.06451 0.00000 0.00001 0.00002 0.00003 2.06454 R17 2.05956 0.00000 0.00000 0.00001 0.00001 2.05958 R18 2.05856 -0.00001 -0.00008 -0.00003 -0.00011 2.05845 R19 2.69325 0.00001 0.00058 -0.00002 0.00056 2.69381 R20 2.86982 -0.00002 -0.00012 -0.00003 -0.00015 2.86967 R21 2.06370 0.00000 -0.00007 0.00003 -0.00004 2.06366 R22 2.06980 0.00000 -0.00008 0.00001 -0.00007 2.06972 R23 2.88189 0.00001 0.00006 0.00001 0.00007 2.88196 R24 2.06725 -0.00001 -0.00005 0.00000 -0.00005 2.06720 R25 2.06485 0.00000 -0.00003 0.00000 -0.00003 2.06482 R26 2.05971 0.00000 0.00000 -0.00001 -0.00001 2.05970 R27 2.06408 0.00000 -0.00002 0.00000 -0.00002 2.06406 R28 2.06366 0.00000 -0.00001 0.00000 -0.00001 2.06365 A1 1.92116 0.00001 -0.00008 0.00003 -0.00006 1.92111 A2 1.94912 -0.00001 0.00002 -0.00010 -0.00008 1.94904 A3 1.93633 0.00000 -0.00003 0.00005 0.00002 1.93635 A4 1.87399 0.00000 0.00007 -0.00002 0.00005 1.87404 A5 1.89623 0.00000 -0.00007 0.00000 -0.00007 1.89615 A6 1.88503 0.00000 0.00010 0.00004 0.00014 1.88517 A7 2.11825 0.00000 0.00005 0.00001 0.00006 2.11831 A8 2.10206 0.00000 0.00002 -0.00005 -0.00004 2.10203 A9 2.06241 0.00001 -0.00006 0.00005 -0.00001 2.06239 A10 2.12470 -0.00001 0.00011 -0.00006 0.00006 2.12475 A11 2.09065 -0.00003 -0.00014 -0.00008 -0.00022 2.09043 A12 2.06589 0.00004 0.00004 0.00014 0.00018 2.06608 A13 2.06385 0.00000 -0.00007 0.00001 -0.00007 2.06379 A14 2.10778 0.00003 0.00020 0.00017 0.00036 2.10814 A15 2.11149 -0.00003 -0.00012 -0.00017 -0.00029 2.11119 A16 2.11224 0.00000 0.00001 0.00002 0.00003 2.11227 A17 2.07653 0.00000 -0.00002 -0.00002 -0.00004 2.07649 A18 2.09438 0.00000 0.00001 0.00000 0.00001 2.09439 A19 2.08909 0.00001 0.00001 0.00000 0.00001 2.08909 A20 2.09670 0.00000 0.00003 0.00000 0.00002 2.09673 A21 2.09709 0.00000 -0.00003 0.00000 -0.00003 2.09706 A22 2.11316 0.00000 0.00001 -0.00002 -0.00001 2.11315 A23 2.07450 0.00000 0.00002 0.00001 0.00003 2.07453 A24 2.09529 0.00000 -0.00002 0.00000 -0.00002 2.09527 A25 1.94193 -0.00001 -0.00005 -0.00008 -0.00013 1.94180 A26 1.92497 0.00000 -0.00008 -0.00004 -0.00012 1.92485 A27 1.93760 0.00000 0.00003 0.00008 0.00012 1.93772 A28 1.88094 0.00000 -0.00006 -0.00010 -0.00017 1.88077 A29 1.87287 0.00000 0.00018 0.00012 0.00030 1.87317 A30 1.90372 0.00000 -0.00002 0.00002 0.00000 1.90372 A31 2.00819 0.00004 -0.00046 0.00007 -0.00039 2.00781 A32 1.97264 0.00006 -0.00012 0.00008 -0.00004 1.97260 A33 1.83974 -0.00002 -0.00034 0.00007 -0.00028 1.83946 A34 1.92115 -0.00002 -0.00028 -0.00009 -0.00037 1.92079 A35 1.92765 -0.00001 0.00006 0.00002 0.00008 1.92772 A36 1.91640 -0.00001 0.00041 -0.00006 0.00035 1.91675 A37 1.88308 0.00001 0.00026 -0.00001 0.00025 1.88333 A38 1.93679 -0.00001 -0.00003 -0.00004 -0.00008 1.93672 A39 1.90280 0.00002 0.00006 0.00011 0.00017 1.90297 A40 1.89916 0.00000 -0.00006 0.00001 -0.00005 1.89911 A41 1.92159 -0.00001 -0.00005 -0.00005 -0.00010 1.92149 A42 1.92858 0.00000 0.00001 -0.00001 -0.00001 1.92858 A43 1.87355 0.00000 0.00007 -0.00001 0.00007 1.87361 A44 1.94192 0.00000 0.00002 -0.00004 -0.00002 1.94190 A45 1.93850 0.00000 0.00000 0.00001 0.00002 1.93851 A46 1.93741 0.00000 -0.00002 -0.00001 -0.00003 1.93738 A47 1.88135 0.00000 -0.00001 0.00003 0.00001 1.88137 A48 1.88124 0.00000 -0.00003 0.00002 -0.00001 1.88123 A49 1.88082 0.00000 0.00004 0.00000 0.00004 1.88086 D1 2.51782 0.00001 -0.00233 -0.00032 -0.00265 2.51517 D2 -0.59042 0.00001 -0.00237 -0.00048 -0.00285 -0.59327 D3 -1.68555 0.00000 -0.00229 -0.00039 -0.00268 -1.68823 D4 1.48939 0.00000 -0.00232 -0.00055 -0.00287 1.48652 D5 0.41841 0.00000 -0.00217 -0.00037 -0.00254 0.41587 D6 -2.68984 0.00000 -0.00220 -0.00053 -0.00273 -2.69257 D7 -3.06489 0.00000 0.00003 -0.00019 -0.00015 -3.06504 D8 0.00855 -0.00001 0.00023 -0.00005 0.00018 0.00873 D9 0.04409 0.00000 0.00007 -0.00003 0.00004 0.04413 D10 3.11753 0.00000 0.00027 0.00011 0.00037 3.11790 D11 3.09291 0.00000 -0.00002 0.00006 0.00004 3.09294 D12 -0.02574 0.00000 -0.00005 0.00016 0.00011 -0.02563 D13 -0.01639 0.00000 -0.00006 -0.00010 -0.00015 -0.01654 D14 -3.13504 0.00000 -0.00008 0.00000 -0.00008 -3.13511 D15 -0.03740 0.00000 -0.00001 0.00011 0.00010 -0.03730 D16 3.09201 0.00000 0.00027 0.00006 0.00033 3.09234 D17 -3.11177 0.00001 -0.00020 -0.00001 -0.00021 -3.11198 D18 0.01764 0.00000 0.00008 -0.00006 0.00002 0.01766 D19 1.31921 0.00000 0.00025 0.00044 0.00069 1.31989 D20 -1.88826 -0.00001 0.00044 0.00056 0.00100 -1.88725 D21 0.00274 0.00000 -0.00005 -0.00007 -0.00013 0.00261 D22 3.13557 0.00000 -0.00003 -0.00011 -0.00014 3.13543 D23 -3.12664 0.00000 -0.00034 -0.00002 -0.00036 -3.12700 D24 0.00619 0.00000 -0.00032 -0.00007 -0.00038 0.00581 D25 1.44378 0.00002 0.00424 0.00378 0.00802 1.45180 D26 -2.75300 0.00001 0.00408 0.00357 0.00765 -2.74535 D27 -0.64082 0.00001 0.00403 0.00362 0.00764 -0.63318 D28 -1.71033 0.00002 0.00453 0.00373 0.00826 -1.70207 D29 0.37607 0.00001 0.00437 0.00352 0.00789 0.38396 D30 2.48825 0.00001 0.00432 0.00357 0.00789 2.49614 D31 0.02396 0.00000 0.00006 -0.00005 0.00002 0.02397 D32 3.13924 0.00000 0.00014 -0.00007 0.00007 3.13930 D33 -3.10879 0.00000 0.00004 0.00000 0.00003 -3.10875 D34 0.00649 0.00000 0.00012 -0.00003 0.00009 0.00658 D35 -0.01693 0.00000 0.00000 0.00013 0.00013 -0.01680 D36 3.10145 0.00000 0.00002 0.00003 0.00005 3.10150 D37 -3.13220 0.00000 -0.00008 0.00016 0.00007 -3.13213 D38 -0.01382 0.00000 -0.00006 0.00006 0.00000 -0.01382 D39 1.31202 -0.00002 -0.00008 -0.00120 -0.00128 1.31074 D40 -2.86421 -0.00001 -0.00030 -0.00110 -0.00139 -2.86560 D41 -0.83779 -0.00003 -0.00031 -0.00111 -0.00143 -0.83921 D42 3.12483 0.00000 -0.00072 0.00011 -0.00061 3.12422 D43 -1.03904 0.00000 -0.00077 0.00009 -0.00067 -1.03972 D44 0.99922 0.00001 -0.00068 0.00015 -0.00053 0.99870 D45 1.06865 0.00000 -0.00025 -0.00003 -0.00029 1.06836 D46 -3.09523 0.00000 -0.00030 -0.00005 -0.00035 -3.09558 D47 -1.05696 0.00001 -0.00021 0.00001 -0.00020 -1.05716 D48 -1.00592 0.00000 -0.00087 0.00001 -0.00086 -1.00678 D49 1.11339 0.00000 -0.00091 -0.00001 -0.00092 1.11247 D50 -3.13153 0.00001 -0.00082 0.00004 -0.00078 -3.13230 D51 -3.13558 0.00000 -0.00011 -0.00002 -0.00014 -3.13571 D52 -1.03966 0.00000 -0.00011 -0.00001 -0.00012 -1.03979 D53 1.05257 0.00000 -0.00008 -0.00001 -0.00009 1.05248 D54 1.03936 0.00000 -0.00014 -0.00010 -0.00024 1.03913 D55 3.13528 0.00000 -0.00014 -0.00008 -0.00022 3.13506 D56 -1.05568 0.00000 -0.00010 -0.00008 -0.00019 -1.05586 D57 -1.02726 0.00000 -0.00020 -0.00005 -0.00025 -1.02751 D58 1.06865 0.00000 -0.00020 -0.00004 -0.00024 1.06842 D59 -3.12230 0.00000 -0.00017 -0.00004 -0.00020 -3.12250 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.012704 0.001800 NO RMS Displacement 0.002385 0.001200 NO Predicted change in Energy=-3.436233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018437 -0.011051 0.005076 2 6 0 -0.021536 -0.026381 1.510907 3 6 0 1.169673 0.004336 2.241257 4 6 0 1.180523 -0.100336 3.634551 5 6 0 -0.038858 -0.192581 4.297246 6 6 0 -1.235742 -0.184363 3.596439 7 6 0 -1.220561 -0.111634 2.212767 8 1 0 -2.151386 -0.142369 1.657076 9 1 0 -2.176605 -0.259079 4.126783 10 1 0 -0.044010 -0.280103 5.377895 11 6 0 2.478496 -0.128131 4.394573 12 1 0 2.858436 0.881623 4.566657 13 1 0 2.337148 -0.600305 5.366639 14 1 0 3.243227 -0.672682 3.842130 15 8 0 2.377245 0.060108 1.579086 16 6 0 2.705973 1.333890 1.030020 17 6 0 3.150829 2.336416 2.080294 18 6 0 3.513655 3.672353 1.440405 19 1 0 3.839393 4.393932 2.189537 20 1 0 4.323138 3.554093 0.716684 21 1 0 2.657108 4.100294 0.915301 22 1 0 2.344185 2.474186 2.806235 23 1 0 4.007630 1.925123 2.619395 24 1 0 3.512264 1.143529 0.318536 25 1 0 1.852412 1.734137 0.472516 26 1 0 -0.827684 -0.633774 -0.377125 27 1 0 -0.168803 0.997454 -0.388625 28 1 0 0.925872 -0.388202 -0.386325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505913 0.000000 3 C 2.532262 1.397617 0.000000 4 C 3.823423 2.441368 1.397262 0.000000 5 C 4.296056 2.791345 2.392993 1.390886 0.000000 6 C 3.796019 2.418408 2.767336 2.418026 1.386986 7 C 2.515774 1.391954 2.393215 2.790484 2.397505 8 H 2.701077 2.138008 3.375237 3.874763 3.381685 9 H 4.659149 3.397245 3.849957 3.396733 2.145563 10 H 5.379612 3.875368 3.375268 2.138001 1.084200 11 C 5.051344 3.817859 2.523358 1.504374 2.520059 12 H 5.466378 4.296081 3.004835 2.156028 3.101743 13 H 5.885776 4.556254 3.390664 2.141934 2.637279 14 H 5.079291 4.063371 2.705693 2.150679 3.348090 15 O 2.867379 2.401308 1.378336 2.383867 3.645518 16 C 3.206522 3.085594 2.365380 3.341793 4.531995 17 C 4.456611 3.996362 3.064227 3.497940 4.635171 18 C 5.301256 5.116950 4.426055 4.948835 5.976588 19 H 6.249688 5.908170 5.137960 5.418127 6.365483 20 H 5.662678 5.685664 4.986927 5.634255 6.773847 21 H 4.989009 4.955737 4.554942 5.217271 6.093814 22 H 4.427740 3.677954 2.792640 2.944211 3.874746 23 H 5.176162 4.612081 3.447667 3.622921 4.865585 24 H 3.727890 3.908731 3.237645 4.240303 5.497798 25 H 2.600819 2.772969 2.566473 3.716879 4.681635 26 H 1.090295 2.140904 3.354482 4.517853 4.760950 27 H 1.093020 2.162902 3.113532 4.383123 4.836368 28 H 1.089567 2.151276 2.667904 4.039203 4.785897 6 7 8 9 10 6 C 0.000000 7 C 1.385666 0.000000 8 H 2.145063 1.084515 0.000000 9 H 1.082621 2.144578 2.472591 0.000000 10 H 2.145455 3.380931 4.278376 2.472587 0.000000 11 C 3.799441 4.294598 5.378653 4.664636 2.711652 12 H 4.340501 4.813063 5.883242 5.181344 3.229847 13 H 4.009010 4.779435 5.841018 4.693361 2.402617 14 H 4.512204 4.784872 5.844445 5.443039 3.649469 15 O 4.145257 3.657219 4.533826 5.227828 4.517651 16 C 4.942541 4.348113 5.115317 5.997253 5.391790 17 C 5.281575 5.011940 5.868302 6.269470 5.284633 18 C 6.486873 6.109656 6.833135 7.419693 6.616852 19 H 6.978335 6.775234 7.533324 7.848290 6.862438 20 H 7.291790 6.812372 7.514495 8.271379 7.449828 21 H 6.379739 5.870270 6.455388 7.258273 6.811657 22 H 4.528596 4.443656 5.327014 5.445376 4.461280 23 H 5.735634 5.625629 6.567652 6.729615 5.374768 24 H 5.920431 5.250064 5.960046 6.988081 6.345938 25 H 4.793353 3.984784 4.577647 5.793060 5.631725 26 H 4.019664 2.671053 2.476215 4.716478 5.818891 27 H 4.291361 3.017202 3.068342 5.098926 5.907663 28 H 4.536137 3.382150 3.702085 5.478154 5.846246 11 12 13 14 15 11 C 0.000000 12 H 1.092506 0.000000 13 H 1.089881 1.762902 0.000000 14 H 1.089285 1.757518 1.774922 0.000000 15 O 2.823589 3.135604 3.844908 2.531457 0.000000 16 C 3.675523 3.568696 4.762710 3.496132 1.425502 17 C 3.447015 2.895499 4.481793 3.488162 2.455854 18 C 4.923652 4.241572 5.920734 4.971996 3.789324 19 H 5.211840 4.353078 6.106809 5.362561 4.614386 20 H 5.521626 4.910167 6.544102 5.366587 4.091231 21 H 5.478760 4.871629 6.481699 5.629491 4.103905 22 H 3.051706 2.428949 4.001026 3.432803 2.708277 23 H 3.115342 2.490254 4.088477 2.971192 2.686760 24 H 4.393162 4.306113 5.468564 3.973250 2.012723 25 H 4.386634 4.301261 5.443990 4.368231 2.074203 26 H 5.827144 6.350188 6.558057 5.863100 3.818351 27 H 5.581588 5.807961 6.477321 5.686000 3.351546 28 H 5.033415 5.466195 5.927334 4.830207 2.484010 16 17 18 19 20 16 C 0.000000 17 C 1.518563 0.000000 18 C 2.507823 1.525067 0.000000 19 H 3.463088 2.172424 1.089945 0.000000 20 H 2.764545 2.171746 1.092255 1.763132 0.000000 21 H 2.769213 2.170768 1.092035 1.762866 1.764494 22 H 2.141520 1.093913 2.160731 2.510257 3.073871 23 H 2.137752 1.092658 2.164912 2.511593 2.524560 24 H 1.092040 2.158102 2.766504 3.764675 2.574269 25 H 1.095251 2.152575 2.730059 3.737749 3.078368 26 H 4.282346 5.539811 6.379136 7.324424 6.727973 27 H 3.223364 4.348372 4.905194 5.852232 5.285418 28 H 2.853137 4.296300 5.149920 6.163804 5.319750 21 22 23 24 25 21 H 0.000000 22 H 2.513520 0.000000 23 H 3.075584 1.761656 0.000000 24 H 3.135264 3.053474 2.479966 0.000000 25 H 2.538168 2.497150 3.048037 1.768512 0.000000 26 H 6.018766 5.463877 6.237576 4.741086 3.675841 27 H 4.394725 4.324694 5.229852 3.751222 2.317235 28 H 4.983775 4.516340 4.887030 3.087467 2.469900 26 27 28 26 H 0.000000 27 H 1.759307 0.000000 28 H 1.770691 1.765889 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725352 2.567725 -0.425293 2 6 0 -1.169733 1.172079 -0.075336 3 6 0 -0.438966 0.052353 -0.482187 4 6 0 -0.890358 -1.247646 -0.240136 5 6 0 -2.078454 -1.411462 0.464246 6 6 0 -2.800241 -0.315488 0.913242 7 6 0 -2.349385 0.964641 0.633835 8 1 0 -2.928520 1.825424 0.949791 9 1 0 -3.724426 -0.459656 1.458371 10 1 0 -2.442640 -2.414945 0.653664 11 6 0 -0.118230 -2.436949 -0.742649 12 1 0 0.694392 -2.698470 -0.060869 13 1 0 -0.772969 -3.304092 -0.827614 14 1 0 0.327681 -2.230945 -1.714898 15 8 0 0.719323 0.218653 -1.210557 16 6 0 1.848169 0.655203 -0.457438 17 6 0 2.454332 -0.445039 0.395830 18 6 0 3.670690 0.065455 1.161138 19 1 0 4.113246 -0.722205 1.770824 20 1 0 4.440192 0.430301 0.477197 21 1 0 3.398149 0.888182 1.825504 22 1 0 1.697359 -0.812236 1.094975 23 1 0 2.732399 -1.280186 -0.251555 24 1 0 2.571149 1.007066 -1.196386 25 1 0 1.571702 1.505773 0.174756 26 1 0 -1.592867 3.199160 -0.618813 27 1 0 -0.161817 3.028298 0.390178 28 1 0 -0.092452 2.564074 -1.312187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2995860 0.6992485 0.5454782 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.0221819897 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.84D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.18D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000178 0.000039 -0.000133 Ang= -0.03 deg. 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(RM062X) = -503.948362296 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0041 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 0.000001485 -0.000033347 -0.000002392 2 6 -0.000027778 -0.000000746 -0.000005548 3 6 0.000171378 -0.000007972 -0.000031231 4 6 -0.000002274 0.000016361 0.000005595 5 6 0.000001868 0.000010897 0.000041183 6 6 -0.000016027 0.000009829 0.000019779 7 6 -0.000030496 -0.000018145 -0.000027234 8 1 -0.000004296 -0.000005230 0.000000348 9 1 -0.000006238 -0.000003179 0.000010255 10 1 0.000001891 0.000008648 0.000010097 11 6 0.000013891 -0.000012224 0.000012787 12 1 -0.000005745 0.000017335 0.000016592 13 1 0.000004803 0.000005117 0.000002991 14 1 0.000004518 0.000016604 -0.000000304 15 8 -0.000088105 0.000126660 -0.000073219 16 6 -0.000011532 -0.000178105 0.000103091 17 6 -0.000015769 0.000012442 -0.000021749 18 6 -0.000002020 0.000007085 -0.000003329 19 1 -0.000003232 -0.000000573 -0.000010094 20 1 -0.000002294 -0.000000714 -0.000013554 21 1 -0.000002078 -0.000003568 -0.000011617 22 1 0.000002748 0.000002158 0.000003092 23 1 0.000005740 0.000008024 0.000001077 24 1 0.000010661 0.000001326 -0.000001117 25 1 -0.000001323 0.000020747 -0.000026350 26 1 -0.000006509 0.000008130 -0.000000497 27 1 0.000006912 0.000000016 0.000001920 28 1 -0.000000177 -0.000007576 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178105 RMS 0.000036787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000139146 RMS 0.000019538 Search for a local minimum. Step number 10 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -4.83D-07 DEPred=-3.44D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 2.08D-02 DXMaxT set to 1.54D-01 ITU= 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00399 0.00420 0.00640 0.00935 Eigenvalues --- 0.01509 0.01567 0.02055 0.02096 0.02137 Eigenvalues --- 0.02142 0.02156 0.02176 0.02381 0.03796 Eigenvalues --- 0.04516 0.05003 0.05218 0.05518 0.05552 Eigenvalues --- 0.06167 0.07140 0.07223 0.07250 0.07325 Eigenvalues --- 0.08075 0.11972 0.12097 0.14186 0.15978 Eigenvalues --- 0.15983 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16010 0.16034 0.16080 Eigenvalues --- 0.16122 0.21750 0.22094 0.23352 0.23532 Eigenvalues --- 0.24598 0.24989 0.25098 0.28229 0.29738 Eigenvalues --- 0.31182 0.31720 0.32295 0.33783 0.34309 Eigenvalues --- 0.34341 0.34434 0.34450 0.34471 0.34516 Eigenvalues --- 0.34570 0.34582 0.34601 0.34666 0.34672 Eigenvalues --- 0.34751 0.35147 0.35172 0.35373 0.38009 Eigenvalues --- 0.42032 0.42369 0.43003 0.45963 0.46505 Eigenvalues --- 0.47745 0.48521 0.70224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.25444543D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.11216 -1.17055 -0.10722 0.19604 -0.03043 Iteration 1 RMS(Cart)= 0.00368734 RMS(Int)= 0.00001837 Iteration 2 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84576 0.00001 -0.00001 0.00002 0.00000 2.84577 R2 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R3 2.06551 0.00001 0.00000 0.00000 0.00000 2.06551 R4 2.05898 0.00000 -0.00005 -0.00001 -0.00006 2.05892 R5 2.64111 0.00006 -0.00006 0.00005 0.00000 2.64111 R6 2.63041 0.00003 -0.00008 -0.00001 -0.00009 2.63033 R7 2.64044 0.00005 -0.00010 0.00001 -0.00008 2.64036 R8 2.60468 -0.00008 0.00019 -0.00006 0.00013 2.60480 R9 2.62839 0.00004 0.00001 0.00005 0.00006 2.62845 R10 2.84286 0.00002 0.00002 0.00006 0.00007 2.84293 R11 2.62102 0.00003 -0.00012 0.00000 -0.00012 2.62090 R12 2.04884 0.00001 -0.00001 0.00001 0.00000 2.04884 R13 2.61853 0.00004 -0.00004 0.00005 0.00001 2.61854 R14 2.04586 0.00001 -0.00002 0.00001 -0.00001 2.04584 R15 2.04944 0.00001 -0.00002 0.00000 -0.00001 2.04942 R16 2.06454 0.00001 0.00003 0.00005 0.00008 2.06462 R17 2.05958 0.00000 0.00001 0.00001 0.00002 2.05960 R18 2.05845 0.00000 -0.00010 -0.00006 -0.00016 2.05829 R19 2.69381 -0.00014 0.00050 -0.00013 0.00037 2.69418 R20 2.86967 0.00001 -0.00016 0.00002 -0.00014 2.86952 R21 2.06366 0.00001 -0.00003 -0.00002 -0.00005 2.06361 R22 2.06972 0.00002 -0.00007 0.00005 -0.00001 2.06971 R23 2.88196 0.00001 0.00008 0.00003 0.00010 2.88206 R24 2.06720 0.00000 -0.00005 -0.00002 -0.00007 2.06713 R25 2.06482 0.00001 -0.00003 0.00001 -0.00001 2.06481 R26 2.05970 0.00000 -0.00001 0.00000 -0.00001 2.05968 R27 2.06406 0.00000 -0.00002 0.00000 -0.00002 2.06404 R28 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06363 A1 1.92111 0.00001 -0.00003 0.00003 0.00000 1.92110 A2 1.94904 -0.00001 -0.00010 -0.00005 -0.00016 1.94888 A3 1.93635 0.00001 0.00003 0.00001 0.00004 1.93639 A4 1.87404 0.00000 0.00004 0.00000 0.00004 1.87407 A5 1.89615 0.00000 -0.00004 0.00001 -0.00003 1.89612 A6 1.88517 0.00000 0.00012 0.00000 0.00012 1.88529 A7 2.11831 -0.00001 0.00004 -0.00006 -0.00002 2.11828 A8 2.10203 -0.00001 -0.00003 0.00002 -0.00002 2.10201 A9 2.06239 0.00002 0.00000 0.00005 0.00005 2.06244 A10 2.12475 -0.00002 0.00005 -0.00003 0.00001 2.12477 A11 2.09043 -0.00001 -0.00023 -0.00013 -0.00036 2.09007 A12 2.06608 0.00004 0.00021 0.00016 0.00037 2.06644 A13 2.06379 0.00001 -0.00006 0.00000 -0.00006 2.06372 A14 2.10814 0.00002 0.00036 0.00017 0.00053 2.10867 A15 2.11119 -0.00003 -0.00030 -0.00016 -0.00046 2.11073 A16 2.11227 0.00000 0.00003 0.00003 0.00005 2.11232 A17 2.07649 0.00000 -0.00004 -0.00003 -0.00007 2.07643 A18 2.09439 0.00000 0.00001 0.00000 0.00001 2.09440 A19 2.08909 0.00000 0.00001 -0.00001 0.00000 2.08910 A20 2.09673 0.00000 0.00002 -0.00001 0.00002 2.09674 A21 2.09706 0.00000 -0.00003 0.00001 -0.00002 2.09704 A22 2.11315 -0.00001 -0.00002 -0.00002 -0.00004 2.11311 A23 2.07453 0.00000 0.00004 0.00001 0.00005 2.07458 A24 2.09527 0.00000 -0.00002 0.00002 0.00000 2.09527 A25 1.94180 0.00000 -0.00013 -0.00005 -0.00017 1.94163 A26 1.92485 0.00000 -0.00011 -0.00005 -0.00017 1.92468 A27 1.93772 0.00000 0.00011 0.00005 0.00016 1.93788 A28 1.88077 -0.00001 -0.00017 -0.00010 -0.00027 1.88050 A29 1.87317 0.00000 0.00029 0.00016 0.00045 1.87361 A30 1.90372 0.00000 0.00001 -0.00001 0.00000 1.90372 A31 2.00781 0.00006 -0.00034 -0.00003 -0.00037 2.00744 A32 1.97260 0.00004 -0.00001 0.00012 0.00011 1.97271 A33 1.83946 -0.00001 -0.00027 -0.00015 -0.00042 1.83904 A34 1.92079 0.00000 -0.00038 0.00008 -0.00031 1.92048 A35 1.92772 -0.00001 0.00007 -0.00006 0.00001 1.92773 A36 1.91675 -0.00003 0.00033 0.00004 0.00036 1.91712 A37 1.88333 0.00000 0.00026 -0.00003 0.00022 1.88355 A38 1.93672 -0.00001 -0.00010 0.00000 -0.00010 1.93662 A39 1.90297 0.00000 0.00021 0.00000 0.00021 1.90318 A40 1.89911 0.00001 -0.00003 0.00005 0.00002 1.89913 A41 1.92149 0.00000 -0.00011 -0.00001 -0.00012 1.92137 A42 1.92858 0.00000 -0.00002 0.00000 -0.00002 1.92856 A43 1.87361 0.00000 0.00007 -0.00004 0.00003 1.87364 A44 1.94190 0.00000 -0.00003 0.00001 -0.00002 1.94188 A45 1.93851 0.00000 0.00002 0.00002 0.00005 1.93856 A46 1.93738 0.00000 -0.00004 -0.00001 -0.00005 1.93733 A47 1.88137 0.00000 0.00002 0.00000 0.00002 1.88139 A48 1.88123 0.00000 -0.00001 -0.00001 -0.00001 1.88122 A49 1.88086 0.00000 0.00003 -0.00002 0.00001 1.88087 D1 2.51517 0.00002 -0.00206 0.00003 -0.00203 2.51314 D2 -0.59327 0.00001 -0.00233 -0.00004 -0.00237 -0.59564 D3 -1.68823 0.00001 -0.00210 0.00001 -0.00209 -1.69031 D4 1.48652 0.00001 -0.00237 -0.00005 -0.00242 1.48409 D5 0.41587 0.00000 -0.00200 -0.00002 -0.00202 0.41385 D6 -2.69257 0.00000 -0.00227 -0.00009 -0.00235 -2.69493 D7 -3.06504 -0.00001 -0.00032 -0.00027 -0.00058 -3.06563 D8 0.00873 -0.00001 0.00009 -0.00024 -0.00014 0.00858 D9 0.04413 0.00000 -0.00005 -0.00020 -0.00025 0.04388 D10 3.11790 -0.00001 0.00036 -0.00017 0.00019 3.11808 D11 3.09294 0.00000 0.00013 0.00021 0.00034 3.09329 D12 -0.02563 0.00000 0.00020 0.00010 0.00030 -0.02533 D13 -0.01654 0.00000 -0.00013 0.00015 0.00002 -0.01652 D14 -3.13511 0.00000 -0.00006 0.00003 -0.00003 -3.13514 D15 -0.03730 0.00000 0.00019 0.00016 0.00035 -0.03695 D16 3.09234 0.00000 0.00041 0.00039 0.00079 3.09313 D17 -3.11198 0.00001 -0.00020 0.00014 -0.00006 -3.11204 D18 0.01766 0.00001 0.00002 0.00037 0.00039 0.01804 D19 1.31989 0.00001 0.00067 0.00078 0.00145 1.32134 D20 -1.88725 0.00001 0.00106 0.00080 0.00186 -1.88539 D21 0.00261 0.00000 -0.00015 -0.00006 -0.00021 0.00241 D22 3.13543 0.00000 -0.00016 0.00000 -0.00016 3.13526 D23 -3.12700 0.00000 -0.00037 -0.00029 -0.00066 -3.12767 D24 0.00581 0.00000 -0.00039 -0.00023 -0.00062 0.00519 D25 1.45180 0.00001 0.00778 0.00469 0.01247 1.46427 D26 -2.74535 0.00001 0.00741 0.00450 0.01191 -2.73344 D27 -0.63318 0.00001 0.00743 0.00448 0.01191 -0.62126 D28 -1.70207 0.00001 0.00801 0.00492 0.01293 -1.68915 D29 0.38396 0.00001 0.00764 0.00473 0.01237 0.39633 D30 2.49614 0.00001 0.00765 0.00472 0.01237 2.50851 D31 0.02397 0.00000 -0.00004 0.00002 -0.00002 0.02395 D32 3.13930 0.00000 0.00004 0.00001 0.00005 3.13936 D33 -3.10875 0.00000 -0.00002 -0.00005 -0.00006 -3.10882 D34 0.00658 0.00000 0.00006 -0.00005 0.00001 0.00659 D35 -0.01680 0.00000 0.00018 -0.00006 0.00012 -0.01668 D36 3.10150 0.00000 0.00011 0.00005 0.00016 3.10167 D37 -3.13213 0.00000 0.00010 -0.00005 0.00005 -3.13208 D38 -0.01382 0.00000 0.00003 0.00006 0.00009 -0.01373 D39 1.31074 -0.00002 -0.00185 -0.00093 -0.00278 1.30796 D40 -2.86560 -0.00002 -0.00194 -0.00104 -0.00298 -2.86858 D41 -0.83921 -0.00002 -0.00198 -0.00112 -0.00310 -0.84231 D42 3.12422 0.00000 -0.00030 -0.00022 -0.00051 3.12371 D43 -1.03972 0.00000 -0.00036 -0.00023 -0.00060 -1.04031 D44 0.99870 0.00000 -0.00018 -0.00025 -0.00043 0.99827 D45 1.06836 -0.00001 0.00000 -0.00006 -0.00005 1.06831 D46 -3.09558 -0.00001 -0.00006 -0.00007 -0.00014 -3.09571 D47 -1.05716 0.00000 0.00012 -0.00009 0.00003 -1.05714 D48 -1.00678 0.00001 -0.00056 0.00000 -0.00056 -1.00734 D49 1.11247 0.00001 -0.00062 -0.00002 -0.00064 1.11183 D50 -3.13230 0.00001 -0.00044 -0.00004 -0.00048 -3.13278 D51 -3.13571 0.00000 -0.00008 -0.00010 -0.00019 -3.13590 D52 -1.03979 0.00000 -0.00006 -0.00008 -0.00014 -1.03993 D53 1.05248 0.00000 -0.00003 -0.00010 -0.00013 1.05235 D54 1.03913 0.00000 -0.00021 -0.00009 -0.00030 1.03883 D55 3.13506 0.00000 -0.00018 -0.00007 -0.00025 3.13480 D56 -1.05586 0.00000 -0.00015 -0.00008 -0.00024 -1.05610 D57 -1.02751 0.00000 -0.00021 -0.00004 -0.00025 -1.02776 D58 1.06842 0.00000 -0.00018 -0.00002 -0.00020 1.06822 D59 -3.12250 0.00000 -0.00015 -0.00003 -0.00019 -3.12269 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.021086 0.001800 NO RMS Displacement 0.003688 0.001200 NO Predicted change in Energy=-3.595814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019109 -0.011642 0.004864 2 6 0 -0.021633 -0.026591 1.510702 3 6 0 1.169885 0.003827 2.240558 4 6 0 1.181229 -0.099803 3.633882 5 6 0 -0.038002 -0.191110 4.297049 6 6 0 -1.235095 -0.182735 3.596731 7 6 0 -1.220420 -0.110772 2.213007 8 1 0 -2.151479 -0.141239 1.657708 9 1 0 -2.175792 -0.256665 4.127462 10 1 0 -0.042766 -0.277977 5.377752 11 6 0 2.479103 -0.126986 4.394173 12 1 0 2.852428 0.883491 4.576450 13 1 0 2.340088 -0.609295 5.361601 14 1 0 3.247382 -0.661524 3.837055 15 8 0 2.377037 0.058771 1.577415 16 6 0 2.706398 1.333025 1.029314 17 6 0 3.149392 2.335278 2.080526 18 6 0 3.513567 3.671258 1.441364 19 1 0 3.837825 4.392792 2.191172 20 1 0 4.324455 3.553021 0.719232 21 1 0 2.658051 4.099228 0.914619 22 1 0 2.341529 2.473244 2.805019 23 1 0 4.005175 1.923842 2.621119 24 1 0 3.513953 1.142711 0.319293 25 1 0 1.853567 1.732895 0.470437 26 1 0 -0.827483 -0.635776 -0.376881 27 1 0 -0.171321 0.996570 -0.388878 28 1 0 0.925622 -0.387355 -0.386813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505915 0.000000 3 C 2.532247 1.397616 0.000000 4 C 3.823396 2.441337 1.397218 0.000000 5 C 4.295976 2.791247 2.392936 1.390917 0.000000 6 C 3.795972 2.418344 2.767298 2.418032 1.386921 7 C 2.515725 1.391908 2.393209 2.790505 2.397456 8 H 2.701054 2.137990 3.375236 3.874780 3.381626 9 H 4.659092 3.397171 3.849911 3.396736 2.145508 10 H 5.379537 3.875269 3.375191 2.137987 1.084199 11 C 5.051772 3.818136 2.523732 1.504413 2.519794 12 H 5.472329 4.299684 3.010174 2.155970 3.096355 13 H 5.883675 4.554854 3.389130 2.141857 2.638838 14 H 5.077203 4.062205 2.703236 2.150767 3.350616 15 O 2.866947 2.401115 1.378403 2.384148 3.645718 16 C 3.207181 3.085846 2.365323 3.341095 4.531314 17 C 4.455985 3.994812 3.062633 3.495168 4.631963 18 C 5.301611 5.116301 4.425111 4.946498 5.973814 19 H 6.249393 5.906724 5.136473 5.415009 6.361517 20 H 5.664247 5.685818 4.986234 5.631890 6.771286 21 H 4.989397 4.955643 4.554675 5.216058 6.092334 22 H 4.425849 3.675454 2.790947 2.941748 3.871317 23 H 5.175495 4.610032 3.445309 3.618771 4.860971 24 H 3.730137 3.909871 3.237742 4.239333 5.497090 25 H 2.601362 2.773863 2.567183 3.717284 4.682177 26 H 1.090294 2.140904 3.354036 4.517566 4.760948 27 H 1.093020 2.162792 3.114210 4.383380 4.835935 28 H 1.089535 2.151281 2.667540 4.039061 4.785984 6 7 8 9 10 6 C 0.000000 7 C 1.385671 0.000000 8 H 2.145062 1.084508 0.000000 9 H 1.082614 2.144565 2.472569 0.000000 10 H 2.145404 3.380892 4.278328 2.472545 0.000000 11 C 3.799249 4.294673 5.378730 4.664333 2.711098 12 H 4.336420 4.812744 5.882875 5.175379 3.220752 13 H 4.009821 4.779057 5.840555 4.694745 2.405832 14 H 4.514377 4.785615 5.845336 5.446013 3.653208 15 O 4.145294 3.657105 4.533642 5.227858 4.517898 16 C 4.942118 4.348055 5.115399 5.996784 5.390932 17 C 5.278541 5.009587 5.866102 6.266235 5.281162 18 C 6.484494 6.108176 6.831888 7.417042 6.613555 19 H 6.974637 6.772622 7.530855 7.844123 6.857795 20 H 7.290026 6.811783 7.514388 8.269399 7.446541 21 H 6.378520 5.869621 6.454868 7.256873 6.809838 22 H 4.524740 4.440168 5.323436 5.441273 4.457918 23 H 5.731485 5.622549 6.564839 6.725180 5.369624 24 H 5.920462 5.250872 5.961292 6.988105 6.344810 25 H 4.794078 3.985606 4.578470 5.793783 5.632177 26 H 4.020072 2.671619 2.477314 4.717072 5.818900 27 H 4.290390 3.016060 3.066618 5.097629 5.907200 28 H 4.536429 3.382463 3.702593 5.478552 5.846362 11 12 13 14 15 11 C 0.000000 12 H 1.092548 0.000000 13 H 1.089892 1.762772 0.000000 14 H 1.089202 1.757773 1.774866 0.000000 15 O 2.824722 3.146486 3.842883 2.526321 0.000000 16 C 3.674993 3.578489 4.761881 3.486302 1.425698 17 C 3.444560 2.902672 4.482291 3.475027 2.456041 18 C 4.920961 4.247059 5.921862 4.958144 3.789495 19 H 5.208429 4.356116 6.108659 5.348239 4.614579 20 H 5.518421 4.916440 6.543255 5.351943 4.091296 21 H 5.477244 4.877269 6.484361 5.617179 4.104090 22 H 3.050497 2.434399 4.004767 3.422344 2.708866 23 H 3.111031 2.496893 4.086508 2.955820 2.686753 24 H 4.391776 4.316040 5.465561 3.962446 2.012554 25 H 4.387044 4.310284 5.444818 4.360055 2.074153 26 H 5.827120 6.354951 6.554722 5.861948 3.817147 27 H 5.582536 5.814665 6.477190 5.682897 3.352596 28 H 5.033779 5.473721 5.924040 4.827712 2.482705 16 17 18 19 20 16 C 0.000000 17 C 1.518487 0.000000 18 C 2.507717 1.525122 0.000000 19 H 3.462978 2.172452 1.089938 0.000000 20 H 2.764533 2.171818 1.092244 1.763131 0.000000 21 H 2.769002 2.170778 1.092028 1.762848 1.764489 22 H 2.141579 1.093878 2.160663 2.510054 3.073829 23 H 2.137693 1.092650 2.164939 2.511687 2.524547 24 H 1.092013 2.158023 2.766333 3.764552 2.574191 25 H 1.095244 2.152769 2.730485 3.738082 3.078968 26 H 4.282741 5.539092 6.379755 7.324376 6.729781 27 H 3.225793 4.349394 4.907356 5.853566 5.289174 28 H 2.852418 4.294840 5.148984 6.162527 5.319960 21 22 23 24 25 21 H 0.000000 22 H 2.513488 0.000000 23 H 3.075579 1.761642 0.000000 24 H 3.134959 3.053479 2.479893 0.000000 25 H 2.538508 2.497298 3.048165 1.768628 0.000000 26 H 6.019733 5.461971 6.236524 4.742967 3.676490 27 H 4.396696 4.323883 5.230969 3.755544 2.319649 28 H 4.982415 4.513936 4.885994 3.088551 2.468081 26 27 28 26 H 0.000000 27 H 1.759331 0.000000 28 H 1.770646 1.765938 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727050 2.567950 -0.424157 2 6 0 -1.170362 1.171735 -0.075103 3 6 0 -0.438839 0.052843 -0.482882 4 6 0 -0.888862 -1.247631 -0.241090 5 6 0 -2.076608 -1.412744 0.463641 6 6 0 -2.799157 -0.317662 0.913385 7 6 0 -2.349500 0.962998 0.634454 8 1 0 -2.929196 1.823121 0.951151 9 1 0 -3.723000 -0.462872 1.458802 10 1 0 -2.439826 -2.416638 0.652735 11 6 0 -0.115946 -2.436551 -0.743414 12 1 0 0.688905 -2.705120 -0.055121 13 1 0 -0.772886 -3.300851 -0.839748 14 1 0 0.339912 -2.226426 -1.710060 15 8 0 0.719103 0.221012 -1.211500 16 6 0 1.848032 0.656443 -0.457487 17 6 0 2.452471 -0.444244 0.396296 18 6 0 3.669263 0.065095 1.161794 19 1 0 4.110554 -0.722822 1.772051 20 1 0 4.439487 0.428618 0.477980 21 1 0 3.397496 0.888485 1.825644 22 1 0 1.694998 -0.810313 1.095435 23 1 0 2.729752 -1.279932 -0.250716 24 1 0 2.571697 1.007168 -1.196266 25 1 0 1.571800 1.507540 0.174092 26 1 0 -1.594986 3.198368 -0.619092 27 1 0 -0.165525 3.028985 0.392439 28 1 0 -0.092658 2.565191 -1.309948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2991787 0.6996098 0.5457301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.0620837473 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.86D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.19D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000296 0.000084 -0.000225 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -503.948362949 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0041 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 -0.000005217 -0.000038065 0.000004115 2 6 -0.000062058 0.000001146 -0.000014789 3 6 0.000237570 -0.000007673 -0.000068053 4 6 -0.000003182 0.000014188 0.000020636 5 6 0.000009080 0.000009533 0.000047896 6 6 -0.000032823 0.000007107 0.000028796 7 6 -0.000033240 -0.000021472 -0.000043346 8 1 -0.000007836 -0.000006039 -0.000004410 9 1 -0.000010928 -0.000004828 0.000015800 10 1 0.000001152 0.000010482 0.000017148 11 6 0.000012748 -0.000007903 0.000009348 12 1 -0.000003130 0.000025322 0.000013754 13 1 0.000005441 0.000000465 0.000007426 14 1 0.000006806 0.000011591 -0.000001516 15 8 -0.000093625 0.000231015 -0.000062445 16 6 -0.000028409 -0.000342818 0.000136745 17 6 0.000004095 0.000061737 -0.000031341 18 6 -0.000008292 -0.000010477 0.000009585 19 1 -0.000001655 0.000001851 -0.000007950 20 1 0.000001159 -0.000002110 -0.000016560 21 1 -0.000004728 -0.000001122 -0.000015257 22 1 -0.000006884 -0.000006398 0.000010520 23 1 0.000004470 0.000002202 0.000011735 24 1 0.000012884 0.000023447 -0.000027085 25 1 0.000001468 0.000051382 -0.000031516 26 1 -0.000012937 0.000010159 -0.000003124 27 1 0.000012860 0.000002423 -0.000002193 28 1 0.000005212 -0.000015144 -0.000003920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342818 RMS 0.000059006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229222 RMS 0.000029402 Search for a local minimum. Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -6.53D-07 DEPred=-3.60D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 3.13D-02 DXMaxT set to 1.54D-01 ITU= 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00325 0.00411 0.00626 0.01008 Eigenvalues --- 0.01510 0.01564 0.02033 0.02095 0.02137 Eigenvalues --- 0.02143 0.02157 0.02173 0.02387 0.03803 Eigenvalues --- 0.04518 0.05026 0.05243 0.05519 0.05551 Eigenvalues --- 0.06391 0.07139 0.07224 0.07248 0.07287 Eigenvalues --- 0.08105 0.11997 0.12285 0.14283 0.15976 Eigenvalues --- 0.15984 0.15994 0.15999 0.16000 0.16001 Eigenvalues --- 0.16001 0.16008 0.16019 0.16023 0.16053 Eigenvalues --- 0.16133 0.21806 0.22087 0.23408 0.23593 Eigenvalues --- 0.24718 0.25012 0.25208 0.27423 0.29802 Eigenvalues --- 0.31484 0.31723 0.32263 0.33834 0.34317 Eigenvalues --- 0.34340 0.34434 0.34450 0.34470 0.34519 Eigenvalues --- 0.34572 0.34584 0.34604 0.34669 0.34672 Eigenvalues --- 0.34852 0.35148 0.35176 0.35381 0.37582 Eigenvalues --- 0.42110 0.42906 0.43839 0.46008 0.46526 Eigenvalues --- 0.48100 0.48643 0.73365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.80666812D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.65566 -3.27773 0.06310 0.72527 -0.16631 Iteration 1 RMS(Cart)= 0.01024807 RMS(Int)= 0.00014441 Iteration 2 RMS(Cart)= 0.00014964 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84577 0.00002 0.00005 -0.00004 0.00001 2.84578 R2 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R3 2.06551 0.00001 0.00001 0.00001 0.00001 2.06552 R4 2.05892 0.00001 -0.00011 0.00000 -0.00011 2.05881 R5 2.64111 0.00010 0.00010 0.00009 0.00020 2.64131 R6 2.63033 0.00004 -0.00015 -0.00005 -0.00020 2.63012 R7 2.64036 0.00007 -0.00009 -0.00001 -0.00010 2.64026 R8 2.60480 -0.00010 0.00012 -0.00001 0.00011 2.60491 R9 2.62845 0.00005 0.00016 0.00007 0.00022 2.62868 R10 2.84293 0.00002 0.00021 0.00004 0.00025 2.84318 R11 2.62090 0.00005 -0.00021 -0.00005 -0.00026 2.62064 R12 2.04884 0.00001 0.00001 0.00002 0.00003 2.04887 R13 2.61854 0.00006 0.00007 0.00007 0.00014 2.61868 R14 2.04584 0.00002 -0.00001 0.00001 0.00000 2.04584 R15 2.04942 0.00001 -0.00002 0.00000 -0.00001 2.04941 R16 2.06462 0.00002 0.00018 0.00008 0.00026 2.06488 R17 2.05960 0.00001 0.00005 0.00003 0.00008 2.05968 R18 2.05829 0.00000 -0.00032 -0.00009 -0.00041 2.05788 R19 2.69418 -0.00023 0.00040 -0.00014 0.00026 2.69444 R20 2.86952 0.00003 -0.00020 0.00003 -0.00018 2.86935 R21 2.06361 0.00002 -0.00008 0.00003 -0.00004 2.06356 R22 2.06971 0.00003 0.00004 0.00006 0.00010 2.06981 R23 2.88206 -0.00001 0.00018 -0.00003 0.00016 2.88222 R24 2.06713 0.00001 -0.00012 -0.00001 -0.00012 2.06700 R25 2.06481 0.00001 -0.00001 0.00001 0.00000 2.06481 R26 2.05968 0.00000 -0.00003 0.00001 -0.00002 2.05966 R27 2.06404 0.00001 -0.00003 0.00000 -0.00003 2.06401 R28 2.06363 0.00001 -0.00002 0.00001 -0.00001 2.06362 A1 1.92110 0.00001 0.00005 0.00005 0.00010 1.92121 A2 1.94888 -0.00001 -0.00035 -0.00009 -0.00044 1.94844 A3 1.93639 0.00001 0.00010 -0.00002 0.00008 1.93647 A4 1.87407 -0.00001 0.00004 0.00003 0.00007 1.87414 A5 1.89612 0.00000 -0.00004 0.00004 0.00000 1.89613 A6 1.88529 -0.00001 0.00020 0.00000 0.00020 1.88548 A7 2.11828 -0.00001 -0.00008 -0.00013 -0.00021 2.11807 A8 2.10201 -0.00001 -0.00005 0.00006 0.00001 2.10202 A9 2.06244 0.00002 0.00016 0.00007 0.00023 2.06267 A10 2.12477 -0.00004 -0.00006 -0.00005 -0.00011 2.12466 A11 2.09007 0.00002 -0.00071 -0.00023 -0.00094 2.08913 A12 2.06644 0.00001 0.00081 0.00031 0.00111 2.06755 A13 2.06372 0.00002 -0.00010 -0.00002 -0.00011 2.06361 A14 2.10867 0.00000 0.00109 0.00032 0.00141 2.11008 A15 2.11073 -0.00002 -0.00098 -0.00030 -0.00129 2.10945 A16 2.11232 0.00001 0.00013 0.00004 0.00017 2.11249 A17 2.07643 0.00000 -0.00014 -0.00005 -0.00019 2.07624 A18 2.09440 0.00000 0.00002 0.00000 0.00002 2.09442 A19 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A20 2.09674 0.00000 0.00002 -0.00001 0.00000 2.09675 A21 2.09704 0.00001 -0.00001 0.00001 0.00000 2.09705 A22 2.11311 -0.00001 -0.00010 -0.00004 -0.00014 2.11297 A23 2.07458 0.00000 0.00008 0.00002 0.00010 2.07468 A24 2.09527 0.00000 0.00002 0.00002 0.00004 2.09531 A25 1.94163 -0.00001 -0.00037 -0.00014 -0.00050 1.94113 A26 1.92468 0.00000 -0.00033 -0.00008 -0.00041 1.92428 A27 1.93788 0.00000 0.00036 0.00005 0.00040 1.93828 A28 1.88050 0.00000 -0.00058 -0.00011 -0.00069 1.87982 A29 1.87361 0.00000 0.00092 0.00031 0.00123 1.87485 A30 1.90372 0.00000 0.00000 -0.00003 -0.00003 1.90369 A31 2.00744 0.00009 -0.00049 -0.00001 -0.00050 2.00694 A32 1.97271 0.00000 0.00037 -0.00003 0.00034 1.97305 A33 1.83904 0.00002 -0.00077 0.00020 -0.00057 1.83847 A34 1.92048 0.00003 -0.00040 -0.00006 -0.00045 1.92003 A35 1.92773 -0.00001 -0.00005 0.00001 -0.00004 1.92769 A36 1.91712 -0.00004 0.00053 -0.00009 0.00044 1.91755 A37 1.88355 -0.00001 0.00026 -0.00003 0.00024 1.88379 A38 1.93662 0.00000 -0.00018 -0.00002 -0.00020 1.93642 A39 1.90318 0.00000 0.00037 0.00005 0.00042 1.90360 A40 1.89913 0.00000 0.00008 -0.00003 0.00006 1.89919 A41 1.92137 0.00000 -0.00022 -0.00002 -0.00024 1.92113 A42 1.92856 0.00000 -0.00003 0.00007 0.00003 1.92859 A43 1.87364 -0.00001 0.00000 -0.00006 -0.00006 1.87358 A44 1.94188 0.00000 -0.00005 0.00002 -0.00002 1.94186 A45 1.93856 0.00000 0.00011 -0.00002 0.00009 1.93864 A46 1.93733 0.00000 -0.00008 -0.00001 -0.00009 1.93724 A47 1.88139 0.00000 0.00004 0.00001 0.00005 1.88144 A48 1.88122 0.00000 -0.00002 0.00000 -0.00002 1.88120 A49 1.88087 0.00000 0.00000 0.00000 0.00000 1.88087 D1 2.51314 0.00002 -0.00325 0.00079 -0.00247 2.51067 D2 -0.59564 0.00002 -0.00388 0.00052 -0.00335 -0.59899 D3 -1.69031 0.00001 -0.00340 0.00080 -0.00259 -1.69291 D4 1.48409 0.00002 -0.00402 0.00054 -0.00348 1.48061 D5 0.41385 0.00001 -0.00331 0.00072 -0.00259 0.41126 D6 -2.69493 0.00001 -0.00393 0.00046 -0.00348 -2.69841 D7 -3.06563 0.00000 -0.00116 -0.00054 -0.00170 -3.06733 D8 0.00858 0.00000 -0.00052 0.00001 -0.00051 0.00808 D9 0.04388 0.00000 -0.00055 -0.00029 -0.00084 0.04304 D10 3.11808 0.00000 0.00009 0.00027 0.00036 3.11844 D11 3.09329 0.00000 0.00072 0.00022 0.00093 3.09422 D12 -0.02533 0.00000 0.00060 0.00031 0.00091 -0.02442 D13 -0.01652 0.00000 0.00012 -0.00004 0.00008 -0.01644 D14 -3.13514 0.00000 0.00000 0.00006 0.00006 -3.13508 D15 -0.03695 0.00000 0.00070 0.00034 0.00105 -0.03590 D16 3.09313 0.00000 0.00154 0.00057 0.00212 3.09525 D17 -3.11204 0.00000 0.00012 -0.00018 -0.00006 -3.11210 D18 0.01804 0.00000 0.00097 0.00004 0.00101 0.01905 D19 1.32134 0.00003 0.00342 0.00127 0.00469 1.32604 D20 -1.88539 0.00003 0.00401 0.00179 0.00581 -1.87958 D21 0.00241 0.00000 -0.00041 -0.00008 -0.00049 0.00191 D22 3.13526 0.00000 -0.00032 -0.00011 -0.00043 3.13483 D23 -3.12767 0.00000 -0.00127 -0.00031 -0.00158 -3.12925 D24 0.00519 0.00000 -0.00118 -0.00034 -0.00152 0.00368 D25 1.46427 0.00001 0.02641 0.00841 0.03481 1.49908 D26 -2.73344 0.00001 0.02523 0.00814 0.03336 -2.70008 D27 -0.62126 0.00001 0.02525 0.00808 0.03332 -0.58794 D28 -1.68915 0.00001 0.02728 0.00864 0.03592 -1.65322 D29 0.39633 0.00001 0.02610 0.00837 0.03447 0.43080 D30 2.50851 0.00001 0.02612 0.00831 0.03443 2.54294 D31 0.02395 0.00000 0.00000 -0.00023 -0.00023 0.02372 D32 3.13936 0.00000 0.00003 -0.00008 -0.00005 3.13931 D33 -3.10882 0.00000 -0.00009 -0.00020 -0.00029 -3.10911 D34 0.00659 0.00000 -0.00006 -0.00005 -0.00011 0.00648 D35 -0.01668 0.00000 0.00016 0.00029 0.00044 -0.01624 D36 3.10167 0.00000 0.00027 0.00019 0.00047 3.10213 D37 -3.13208 0.00000 0.00012 0.00014 0.00026 -3.13182 D38 -0.01373 0.00000 0.00024 0.00004 0.00028 -0.01345 D39 1.30796 -0.00002 -0.00586 -0.00156 -0.00742 1.30054 D40 -2.86858 -0.00001 -0.00622 -0.00143 -0.00765 -2.87623 D41 -0.84231 0.00001 -0.00651 -0.00139 -0.00790 -0.85021 D42 3.12371 0.00000 -0.00101 -0.00050 -0.00151 3.12220 D43 -1.04031 0.00001 -0.00116 -0.00050 -0.00166 -1.04197 D44 0.99827 0.00000 -0.00091 -0.00056 -0.00147 0.99680 D45 1.06831 -0.00002 -0.00024 -0.00074 -0.00099 1.06732 D46 -3.09571 -0.00001 -0.00039 -0.00074 -0.00113 -3.09685 D47 -1.05714 -0.00002 -0.00014 -0.00080 -0.00094 -1.05808 D48 -1.00734 0.00002 -0.00087 -0.00066 -0.00153 -1.00887 D49 1.11183 0.00002 -0.00102 -0.00066 -0.00168 1.11015 D50 -3.13278 0.00002 -0.00076 -0.00072 -0.00148 -3.13427 D51 -3.13590 0.00000 -0.00042 -0.00006 -0.00048 -3.13638 D52 -1.03993 0.00000 -0.00032 -0.00005 -0.00037 -1.04030 D53 1.05235 0.00000 -0.00031 -0.00007 -0.00038 1.05197 D54 1.03883 0.00000 -0.00061 -0.00010 -0.00072 1.03811 D55 3.13480 0.00000 -0.00052 -0.00009 -0.00061 3.13419 D56 -1.05610 0.00000 -0.00050 -0.00011 -0.00062 -1.05672 D57 -1.02776 0.00000 -0.00045 -0.00006 -0.00051 -1.02827 D58 1.06822 0.00000 -0.00036 -0.00005 -0.00041 1.06781 D59 -3.12269 0.00000 -0.00035 -0.00007 -0.00041 -3.12310 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.062123 0.001800 NO RMS Displacement 0.010250 0.001200 NO Predicted change in Energy=-6.444663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021480 -0.013864 0.004165 2 6 0 -0.022385 -0.027620 1.510024 3 6 0 1.170180 0.002679 2.238372 4 6 0 1.182970 -0.097838 3.631857 5 6 0 -0.035768 -0.187119 4.296452 6 6 0 -1.233550 -0.179199 3.597580 7 6 0 -1.220433 -0.109463 2.213653 8 1 0 -2.152152 -0.139860 1.659470 9 1 0 -2.173678 -0.251577 4.129527 10 1 0 -0.039317 -0.271972 5.377336 11 6 0 2.480659 -0.122678 4.392805 12 1 0 2.835067 0.889262 4.603366 13 1 0 2.348895 -0.632972 5.346847 14 1 0 3.258663 -0.628650 3.823074 15 8 0 2.375954 0.055771 1.572456 16 6 0 2.707381 1.330944 1.027385 17 6 0 3.145921 2.332143 2.081331 18 6 0 3.514368 3.668152 1.444482 19 1 0 3.835038 4.389244 2.196238 20 1 0 4.328958 3.549691 0.726590 21 1 0 2.661876 4.096769 0.913393 22 1 0 2.334808 2.470773 2.801956 23 1 0 3.998671 1.919742 2.625962 24 1 0 3.518000 1.141155 0.320759 25 1 0 1.856650 1.730827 0.465225 26 1 0 -0.829057 -0.639792 -0.376333 27 1 0 -0.176155 0.993905 -0.389768 28 1 0 0.923504 -0.387970 -0.388271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505922 0.000000 3 C 2.532194 1.397720 0.000000 4 C 3.823336 2.441308 1.397164 0.000000 5 C 4.295805 2.791020 2.392912 1.391036 0.000000 6 C 3.795929 2.418219 2.767389 2.418132 1.386782 7 C 2.515644 1.391801 2.393370 2.790660 2.397397 8 H 2.701051 2.137952 3.375402 3.874934 3.381566 9 H 4.659085 3.397059 3.850000 3.396821 2.145385 10 H 5.379396 3.875060 3.375116 2.137991 1.084215 11 C 5.052989 3.818991 2.524807 1.504545 2.519096 12 H 5.488912 4.309811 3.025075 2.155834 3.081313 13 H 5.877604 4.550893 3.384677 2.141715 2.643622 14 H 5.071624 4.059152 2.696593 2.151006 3.357426 15 O 2.865672 2.400600 1.378460 2.384940 3.646306 16 C 3.209699 3.087111 2.365114 3.338940 4.529479 17 C 4.455423 3.991621 3.058532 3.487422 4.623482 18 C 5.304147 5.115823 4.422801 4.939909 5.966599 19 H 6.250222 5.904176 5.132757 5.406327 6.351152 20 H 5.669844 5.687276 4.984442 5.625147 6.764503 21 H 4.992434 4.956996 4.554372 5.212670 6.088848 22 H 4.421894 3.669797 2.786660 2.934829 3.862323 23 H 5.174385 4.605044 3.438854 3.607024 4.848309 24 H 3.736606 3.913402 3.238152 4.236843 5.495427 25 H 2.604591 2.777501 2.569394 3.718254 4.683808 26 H 1.090296 2.140985 3.353565 4.517472 4.761211 27 H 1.093027 2.162492 3.114847 4.383217 4.834789 28 H 1.089475 2.151298 2.666967 4.038927 4.786144 6 7 8 9 10 6 C 0.000000 7 C 1.385745 0.000000 8 H 2.145145 1.084501 0.000000 9 H 1.082612 2.144631 2.472675 0.000000 10 H 2.145304 3.380878 4.278323 2.472436 0.000000 11 C 3.798806 4.294993 5.379067 4.663559 2.709589 12 H 4.325142 4.811992 5.882004 5.158834 3.195243 13 H 4.012450 4.778187 5.839464 4.699042 2.415535 14 H 4.520268 4.787703 5.847822 5.454028 3.663280 15 O 4.145461 3.656834 4.533165 5.228023 4.518634 16 C 4.941393 4.348532 5.116430 5.996031 5.388484 17 C 5.271206 5.004398 5.861600 6.258502 5.271699 18 C 6.479248 6.105763 6.830565 7.411315 6.604588 19 H 6.965989 6.767309 7.526444 7.834507 6.845213 20 H 7.286199 6.811499 7.515840 8.265222 7.437498 21 H 6.376762 5.869872 6.456046 7.254944 6.805081 22 H 4.515367 4.432094 5.315401 5.431397 4.448786 23 H 5.720640 5.614866 6.558101 6.713659 5.355279 24 H 5.920989 5.253556 5.965214 6.988678 6.341956 25 H 4.796788 3.988998 4.582159 5.796600 5.633358 26 H 4.020913 2.672536 2.478912 4.718208 5.819251 27 H 4.288730 3.014257 3.064208 5.095621 5.905985 28 H 4.536901 3.382905 3.703305 5.479201 5.846598 11 12 13 14 15 11 C 0.000000 12 H 1.092687 0.000000 13 H 1.089935 1.762476 0.000000 14 H 1.088985 1.758507 1.774706 0.000000 15 O 2.827927 3.176777 3.836812 2.512546 0.000000 16 C 3.672937 3.605417 4.758491 3.458294 1.425838 17 C 3.436805 2.922191 4.482271 3.436958 2.456354 18 C 4.912387 4.261716 5.923381 4.917884 3.789678 19 H 5.197758 4.363953 6.112087 5.306417 4.614870 20 H 5.508506 4.933456 6.539274 5.309640 4.091112 21 H 5.472009 4.892239 6.490295 5.581396 4.104361 22 H 3.045991 2.448778 4.013714 3.391550 2.710276 23 H 3.097995 2.515153 4.079378 2.911184 2.686536 24 H 4.388042 4.344028 5.456730 3.932643 2.012232 25 H 4.387567 4.334714 5.446107 4.336810 2.073994 26 H 5.828062 6.368769 6.546313 5.860427 3.814929 27 H 5.583764 5.831792 6.475443 5.672627 3.353160 28 H 5.035255 5.495620 5.914673 4.821444 2.480114 16 17 18 19 20 16 C 0.000000 17 C 1.518394 0.000000 18 C 2.507536 1.525204 0.000000 19 H 3.462807 2.172498 1.089927 0.000000 20 H 2.764567 2.171940 1.092227 1.763143 0.000000 21 H 2.768547 2.170779 1.092021 1.762823 1.764469 22 H 2.141757 1.093812 2.160512 2.509605 3.073735 23 H 2.137654 1.092648 2.165036 2.511947 2.524567 24 H 1.091991 2.157895 2.765588 3.764043 2.573596 25 H 1.095296 2.153044 2.731337 3.738664 3.080404 26 H 4.284929 5.538317 6.382718 7.325511 6.735972 27 H 3.230587 4.351252 4.912843 5.857083 5.298522 28 H 2.853237 4.293843 5.150114 6.162669 5.324021 21 22 23 24 25 21 H 0.000000 22 H 2.513466 0.000000 23 H 3.075607 1.761547 0.000000 24 H 3.133658 3.053550 2.480162 0.000000 25 H 2.539079 2.497292 3.048397 1.768804 0.000000 26 H 6.023704 5.457763 6.234737 4.749170 3.679820 27 H 4.402318 4.321247 5.232683 3.764746 2.325158 28 H 4.982885 4.510181 4.885467 3.093922 2.467492 26 27 28 26 H 0.000000 27 H 1.759383 0.000000 28 H 1.770601 1.766021 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733519 2.568616 -0.420201 2 6 0 -1.173148 1.170492 -0.074112 3 6 0 -0.438473 0.054492 -0.484498 4 6 0 -0.883962 -1.247683 -0.243777 5 6 0 -2.070931 -1.417363 0.461413 6 6 0 -2.796656 -0.325340 0.913050 7 6 0 -2.351052 0.957208 0.635932 8 1 0 -2.933061 1.815062 0.954516 9 1 0 -3.719767 -0.474264 1.458702 10 1 0 -2.430809 -2.422702 0.649308 11 6 0 -0.107910 -2.434923 -0.745634 12 1 0 0.674799 -2.722884 -0.039653 13 1 0 -0.769739 -3.291313 -0.874231 14 1 0 0.375622 -2.213013 -1.695815 15 8 0 0.718502 0.228813 -1.213316 16 6 0 1.847425 0.660861 -0.457089 17 6 0 2.447947 -0.441561 0.397055 18 6 0 3.666035 0.064315 1.162952 19 1 0 4.104390 -0.724662 1.773935 20 1 0 4.437820 0.425008 0.479425 21 1 0 3.396474 0.888927 1.826173 22 1 0 1.689395 -0.805308 1.096134 23 1 0 2.722928 -1.278221 -0.249679 24 1 0 2.572882 1.009844 -1.194901 25 1 0 1.572008 1.512570 0.174108 26 1 0 -1.602964 3.196627 -0.616192 27 1 0 -0.175444 3.029925 0.398612 28 1 0 -0.097083 2.569215 -1.304455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2983951 0.7004770 0.5462759 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.1579066123 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.90D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.21D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001017 0.000232 -0.000842 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -503.948364521 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0041 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 -0.000018881 -0.000031859 0.000021192 2 6 -0.000108167 0.000001259 -0.000026388 3 6 0.000262916 0.000017989 -0.000089610 4 6 0.000005494 0.000009219 0.000016013 5 6 0.000006340 0.000002857 0.000035834 6 6 -0.000041923 0.000005176 0.000044423 7 6 -0.000014408 -0.000041784 -0.000059088 8 1 -0.000008862 -0.000005997 -0.000008328 9 1 -0.000014362 -0.000002533 0.000020322 10 1 0.000000941 0.000015270 0.000024251 11 6 -0.000009551 0.000000399 0.000022556 12 1 0.000013222 0.000053535 -0.000006207 13 1 0.000014873 -0.000013739 0.000010002 14 1 0.000005807 0.000005470 -0.000007524 15 8 -0.000060888 0.000307440 -0.000037522 16 6 -0.000072189 -0.000496224 0.000148247 17 6 0.000043808 0.000127376 -0.000026582 18 6 -0.000014996 -0.000039293 0.000025818 19 1 0.000000613 0.000005867 -0.000005701 20 1 0.000006905 -0.000003080 -0.000018843 21 1 -0.000008821 0.000002431 -0.000018972 22 1 -0.000020735 -0.000023960 0.000019370 23 1 -0.000001028 -0.000010353 0.000029705 24 1 0.000006547 0.000042526 -0.000052487 25 1 0.000003034 0.000081678 -0.000036388 26 1 -0.000021786 0.000014488 -0.000003740 27 1 0.000028098 0.000001328 -0.000014192 28 1 0.000017998 -0.000025489 -0.000006158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496224 RMS 0.000078793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326404 RMS 0.000041705 Search for a local minimum. Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.57D-06 DEPred=-6.44D-07 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 2.5910D-01 2.5869D-01 Trust test= 2.44D+00 RLast= 8.62D-02 DXMaxT set to 2.59D-01 ITU= 1 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00015 0.00275 0.00411 0.00635 0.01090 Eigenvalues --- 0.01510 0.01564 0.02037 0.02103 0.02140 Eigenvalues --- 0.02144 0.02157 0.02172 0.02390 0.03805 Eigenvalues --- 0.04600 0.05066 0.05275 0.05519 0.05552 Eigenvalues --- 0.06366 0.07147 0.07227 0.07280 0.07347 Eigenvalues --- 0.08176 0.11978 0.12328 0.14293 0.15970 Eigenvalues --- 0.15979 0.15991 0.15995 0.15999 0.16000 Eigenvalues --- 0.16003 0.16006 0.16009 0.16044 0.16091 Eigenvalues --- 0.16176 0.21849 0.22079 0.23379 0.23609 Eigenvalues --- 0.24699 0.25050 0.25219 0.26629 0.29850 Eigenvalues --- 0.31474 0.31755 0.32318 0.33828 0.34320 Eigenvalues --- 0.34340 0.34436 0.34449 0.34469 0.34523 Eigenvalues --- 0.34568 0.34586 0.34607 0.34671 0.34673 Eigenvalues --- 0.34927 0.35152 0.35172 0.35378 0.36987 Eigenvalues --- 0.41762 0.42831 0.44215 0.46008 0.46566 Eigenvalues --- 0.47851 0.49777 0.63326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.49771434D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.68040 -3.66167 0.25664 2.97491 -1.25028 Iteration 1 RMS(Cart)= 0.01107189 RMS(Int)= 0.00015179 Iteration 2 RMS(Cart)= 0.00015833 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84578 0.00001 -0.00002 0.00002 0.00000 2.84578 R2 2.06036 0.00001 0.00001 -0.00002 -0.00002 2.06034 R3 2.06552 0.00001 0.00002 0.00000 0.00002 2.06554 R4 2.05881 0.00002 -0.00002 0.00000 -0.00003 2.05879 R5 2.64131 0.00013 0.00027 0.00009 0.00036 2.64166 R6 2.63012 0.00003 -0.00011 -0.00010 -0.00021 2.62991 R7 2.64026 0.00004 -0.00001 -0.00004 -0.00005 2.64021 R8 2.60491 -0.00013 -0.00017 0.00003 -0.00014 2.60477 R9 2.62868 0.00005 0.00025 0.00007 0.00031 2.62899 R10 2.84318 0.00002 0.00021 0.00012 0.00033 2.84351 R11 2.62064 0.00006 -0.00010 -0.00012 -0.00021 2.62043 R12 2.04887 0.00002 0.00006 0.00000 0.00006 2.04893 R13 2.61868 0.00009 0.00024 0.00005 0.00029 2.61896 R14 2.04584 0.00002 0.00003 0.00000 0.00003 2.04587 R15 2.04941 0.00001 0.00002 -0.00002 0.00000 2.04941 R16 2.06488 0.00005 0.00026 0.00015 0.00041 2.06529 R17 2.05968 0.00001 0.00008 0.00003 0.00011 2.05979 R18 2.05788 0.00001 -0.00030 -0.00009 -0.00039 2.05749 R19 2.69444 -0.00033 -0.00056 0.00002 -0.00053 2.69391 R20 2.86935 0.00008 0.00008 0.00004 0.00012 2.86947 R21 2.06356 0.00003 0.00002 -0.00001 0.00001 2.06357 R22 2.06981 0.00005 0.00023 0.00001 0.00024 2.07005 R23 2.88222 -0.00004 0.00002 0.00000 0.00002 2.88224 R24 2.06700 0.00003 -0.00005 -0.00002 -0.00007 2.06693 R25 2.06481 0.00002 0.00004 -0.00001 0.00003 2.06483 R26 2.05966 0.00001 0.00001 -0.00002 -0.00001 2.05965 R27 2.06401 0.00001 0.00000 0.00000 0.00000 2.06401 R28 2.06362 0.00001 0.00001 0.00000 0.00001 2.06363 A1 1.92121 0.00001 0.00016 0.00014 0.00030 1.92151 A2 1.94844 0.00001 -0.00030 -0.00004 -0.00034 1.94810 A3 1.93647 0.00000 -0.00001 -0.00007 -0.00008 1.93639 A4 1.87414 -0.00001 0.00007 -0.00004 0.00003 1.87417 A5 1.89613 0.00000 0.00010 0.00012 0.00022 1.89635 A6 1.88548 -0.00001 0.00000 -0.00012 -0.00012 1.88536 A7 2.11807 -0.00002 -0.00038 -0.00018 -0.00056 2.11751 A8 2.10202 0.00000 0.00016 0.00015 0.00031 2.10233 A9 2.06267 0.00001 0.00024 0.00004 0.00028 2.06295 A10 2.12466 -0.00003 -0.00014 0.00001 -0.00013 2.12453 A11 2.08913 0.00007 -0.00072 -0.00038 -0.00110 2.08803 A12 2.06755 -0.00004 0.00093 0.00036 0.00128 2.06884 A13 2.06361 0.00002 -0.00005 -0.00006 -0.00011 2.06350 A14 2.11008 -0.00005 0.00096 0.00036 0.00132 2.11140 A15 2.10945 0.00002 -0.00091 -0.00029 -0.00120 2.10825 A16 2.11249 0.00000 0.00013 0.00005 0.00018 2.11267 A17 2.07624 0.00000 -0.00014 -0.00006 -0.00020 2.07604 A18 2.09442 0.00000 0.00001 0.00001 0.00002 2.09444 A19 2.08910 -0.00001 -0.00002 0.00003 0.00001 2.08911 A20 2.09675 -0.00001 -0.00003 -0.00001 -0.00004 2.09671 A21 2.09705 0.00001 0.00006 -0.00002 0.00004 2.09708 A22 2.11297 0.00000 -0.00013 -0.00004 -0.00018 2.11279 A23 2.07468 0.00000 0.00006 0.00004 0.00010 2.07478 A24 2.09531 0.00001 0.00008 0.00001 0.00009 2.09539 A25 1.94113 -0.00001 -0.00035 -0.00026 -0.00060 1.94052 A26 1.92428 0.00002 -0.00027 0.00027 0.00000 1.92427 A27 1.93828 -0.00002 0.00020 -0.00013 0.00007 1.93836 A28 1.87982 0.00001 -0.00043 0.00009 -0.00034 1.87948 A29 1.87485 0.00000 0.00093 0.00011 0.00104 1.87588 A30 1.90369 -0.00001 -0.00007 -0.00008 -0.00015 1.90354 A31 2.00694 0.00006 -0.00017 -0.00009 -0.00026 2.00668 A32 1.97305 -0.00009 0.00018 0.00008 0.00026 1.97330 A33 1.83847 0.00005 -0.00004 -0.00013 -0.00017 1.83830 A34 1.92003 0.00008 0.00005 -0.00006 -0.00001 1.92002 A35 1.92769 0.00001 -0.00009 -0.00003 -0.00011 1.92758 A36 1.91755 -0.00004 -0.00002 0.00011 0.00009 1.91764 A37 1.88379 -0.00002 -0.00010 0.00002 -0.00007 1.88372 A38 1.93642 0.00001 -0.00005 -0.00002 -0.00007 1.93635 A39 1.90360 -0.00002 0.00009 0.00018 0.00026 1.90387 A40 1.89919 0.00000 0.00008 -0.00009 -0.00001 1.89918 A41 1.92113 0.00002 -0.00005 -0.00004 -0.00009 1.92104 A42 1.92859 0.00000 0.00013 0.00004 0.00017 1.92876 A43 1.87358 -0.00001 -0.00020 -0.00007 -0.00027 1.87331 A44 1.94186 0.00000 0.00005 -0.00003 0.00002 1.94188 A45 1.93864 0.00000 0.00003 0.00003 0.00006 1.93870 A46 1.93724 0.00000 -0.00004 -0.00002 -0.00006 1.93718 A47 1.88144 0.00000 0.00001 0.00001 0.00002 1.88146 A48 1.88120 0.00000 -0.00002 0.00000 -0.00001 1.88119 A49 1.88087 0.00000 -0.00004 0.00001 -0.00003 1.88084 D1 2.51067 0.00002 0.00133 0.00149 0.00282 2.51350 D2 -0.59899 0.00003 0.00063 0.00123 0.00186 -0.59714 D3 -1.69291 0.00002 0.00133 0.00152 0.00284 -1.69006 D4 1.48061 0.00003 0.00062 0.00125 0.00188 1.48249 D5 0.41126 0.00001 0.00111 0.00129 0.00240 0.41367 D6 -2.69841 0.00002 0.00040 0.00103 0.00144 -2.69697 D7 -3.06733 0.00000 -0.00176 -0.00066 -0.00242 -3.06975 D8 0.00808 0.00000 -0.00053 -0.00096 -0.00149 0.00659 D9 0.04304 -0.00001 -0.00107 -0.00041 -0.00147 0.04156 D10 3.11844 -0.00001 0.00016 -0.00070 -0.00054 3.11790 D11 3.09422 0.00000 0.00099 0.00055 0.00154 3.09577 D12 -0.02442 0.00000 0.00084 0.00035 0.00119 -0.02323 D13 -0.01644 0.00001 0.00032 0.00031 0.00062 -0.01582 D14 -3.13508 0.00000 0.00017 0.00010 0.00027 -3.13481 D15 -0.03590 0.00000 0.00108 0.00024 0.00132 -0.03458 D16 3.09525 0.00001 0.00210 0.00024 0.00234 3.09759 D17 -3.11210 0.00000 -0.00007 0.00056 0.00049 -3.11161 D18 0.01905 0.00001 0.00094 0.00056 0.00151 0.02056 D19 1.32604 0.00009 0.00397 0.00325 0.00722 1.33326 D20 -1.87958 0.00009 0.00512 0.00295 0.00807 -1.87151 D21 0.00191 0.00000 -0.00033 0.00003 -0.00030 0.00161 D22 3.13483 0.00001 -0.00020 -0.00004 -0.00024 3.13459 D23 -3.12925 -0.00001 -0.00136 0.00002 -0.00133 -3.13058 D24 0.00368 0.00000 -0.00123 -0.00005 -0.00127 0.00240 D25 1.49908 -0.00001 0.02606 0.00919 0.03525 1.53433 D26 -2.70008 0.00001 0.02512 0.00931 0.03444 -2.66564 D27 -0.58794 0.00000 0.02499 0.00931 0.03429 -0.55365 D28 -1.65322 0.00000 0.02711 0.00919 0.03630 -1.61693 D29 0.43080 0.00002 0.02617 0.00931 0.03549 0.46629 D30 2.54294 0.00001 0.02604 0.00931 0.03534 2.57828 D31 0.02372 0.00000 -0.00039 -0.00012 -0.00051 0.02321 D32 3.13931 0.00000 -0.00008 -0.00014 -0.00022 3.13909 D33 -3.10911 -0.00001 -0.00052 -0.00005 -0.00057 -3.10968 D34 0.00648 -0.00001 -0.00022 -0.00007 -0.00028 0.00620 D35 -0.01624 0.00000 0.00039 -0.00005 0.00035 -0.01589 D36 3.10213 0.00000 0.00054 0.00016 0.00070 3.10284 D37 -3.13182 0.00000 0.00009 -0.00003 0.00006 -3.13177 D38 -0.01345 0.00000 0.00024 0.00018 0.00042 -0.01304 D39 1.30054 -0.00001 -0.00508 -0.00201 -0.00709 1.29345 D40 -2.87623 -0.00001 -0.00512 -0.00208 -0.00720 -2.88343 D41 -0.85021 0.00004 -0.00522 -0.00216 -0.00738 -0.85759 D42 3.12220 0.00000 -0.00134 -0.00088 -0.00222 3.11998 D43 -1.04197 0.00001 -0.00138 -0.00082 -0.00220 -1.04417 D44 0.99680 -0.00001 -0.00152 -0.00086 -0.00238 0.99442 D45 1.06732 -0.00002 -0.00135 -0.00075 -0.00210 1.06522 D46 -3.09685 -0.00001 -0.00139 -0.00069 -0.00207 -3.09892 D47 -1.05808 -0.00003 -0.00153 -0.00073 -0.00226 -1.06034 D48 -1.00887 0.00002 -0.00116 -0.00082 -0.00199 -1.01086 D49 1.11015 0.00003 -0.00120 -0.00077 -0.00197 1.10818 D50 -3.13427 0.00001 -0.00135 -0.00080 -0.00215 -3.13642 D51 -3.13638 -0.00001 -0.00036 -0.00003 -0.00040 -3.13678 D52 -1.04030 -0.00001 -0.00029 -0.00002 -0.00031 -1.04062 D53 1.05197 -0.00001 -0.00036 0.00000 -0.00036 1.05162 D54 1.03811 0.00000 -0.00041 -0.00022 -0.00063 1.03749 D55 3.13419 0.00000 -0.00034 -0.00021 -0.00054 3.13365 D56 -1.05672 0.00000 -0.00040 -0.00019 -0.00059 -1.05731 D57 -1.02827 0.00000 -0.00021 -0.00014 -0.00034 -1.02861 D58 1.06781 0.00000 -0.00014 -0.00012 -0.00026 1.06755 D59 -3.12310 0.00000 -0.00020 -0.00011 -0.00030 -3.12341 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.072280 0.001800 NO RMS Displacement 0.011077 0.001200 NO Predicted change in Energy=-4.602581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025050 -0.017599 0.002978 2 6 0 -0.024299 -0.029918 1.508850 3 6 0 1.169611 0.001942 2.235288 4 6 0 1.184399 -0.094361 3.629025 5 6 0 -0.033569 -0.182568 4.295515 6 6 0 -1.232285 -0.177315 3.598446 7 6 0 -1.221276 -0.110762 2.214193 8 1 0 -2.153779 -0.142592 1.661415 9 1 0 -2.171566 -0.249019 4.132006 10 1 0 -0.035456 -0.264391 5.376671 11 6 0 2.482271 -0.114756 4.390140 12 1 0 2.816339 0.898194 4.628400 13 1 0 2.360010 -0.652819 5.330154 14 1 0 3.269820 -0.590401 3.807932 15 8 0 2.373502 0.053451 1.566003 16 6 0 2.707436 1.329520 1.025314 17 6 0 3.143201 2.328125 2.082955 18 6 0 3.517446 3.664334 1.449897 19 1 0 3.835768 4.383719 2.204274 20 1 0 4.335322 3.545359 0.735836 21 1 0 2.668409 4.095362 0.915229 22 1 0 2.329225 2.467498 2.800146 23 1 0 3.992423 1.912941 2.631004 24 1 0 3.520323 1.140822 0.320998 25 1 0 1.858798 1.731240 0.461058 26 1 0 -0.834280 -0.642100 -0.376326 27 1 0 -0.178035 0.990266 -0.391402 28 1 0 0.918878 -0.393688 -0.390066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505923 0.000000 3 C 2.531957 1.397908 0.000000 4 C 3.823202 2.441361 1.397137 0.000000 5 C 4.295715 2.790859 2.392952 1.391200 0.000000 6 C 3.796092 2.418133 2.767568 2.418301 1.386670 7 C 2.515772 1.391689 2.393635 2.790931 2.397438 8 H 2.701393 2.137910 3.375669 3.875210 3.381623 9 H 4.659395 3.397015 3.850193 3.396972 2.145270 10 H 5.379367 3.874937 3.375115 2.138042 1.084249 11 C 5.054037 3.819938 2.525882 1.504721 2.518533 12 H 5.505152 4.319978 3.040060 2.155723 3.066078 13 H 5.871186 4.547010 3.379934 2.141910 2.649686 14 H 5.065762 4.056000 2.689787 2.151056 3.363993 15 O 2.863765 2.399931 1.378387 2.385764 3.646908 16 C 3.213468 3.089377 2.364616 3.335623 4.527001 17 C 4.457189 3.990365 3.054405 3.477883 4.614203 18 C 5.310318 5.118098 4.420666 4.931479 5.958684 19 H 6.254856 5.904568 5.129263 5.395634 6.340035 20 H 5.678432 5.690909 4.982559 5.616619 6.756920 21 H 5.000337 4.961954 4.554673 5.207758 6.085040 22 H 4.420686 3.666552 2.782577 2.925882 3.852503 23 H 5.174320 4.600867 3.431731 3.593091 4.834291 24 H 3.743360 3.917393 3.238426 4.233823 5.493478 25 H 2.610969 2.783091 2.571643 3.718016 4.684739 26 H 1.090287 2.141197 3.354236 4.518619 4.762186 27 H 1.093037 2.162260 3.113268 4.381378 4.833592 28 H 1.089462 2.151231 2.666810 4.038959 4.786063 6 7 8 9 10 6 C 0.000000 7 C 1.385896 0.000000 8 H 2.145331 1.084499 0.000000 9 H 1.082626 2.144802 2.472947 0.000000 10 H 2.145242 3.380982 4.278464 2.472325 0.000000 11 C 3.798503 4.295466 5.379561 4.662925 2.708244 12 H 4.313801 4.811312 5.881183 5.142150 3.169266 13 H 4.016155 4.777934 5.839030 4.704657 2.427200 14 H 4.525867 4.789572 5.850085 5.461708 3.673156 15 O 4.145573 3.656439 4.532529 5.228146 4.519435 16 C 4.940947 4.350014 5.118901 5.995664 5.385008 17 C 5.264866 5.001405 5.860046 6.251962 5.260567 18 C 6.475683 6.106634 6.833756 7.407625 6.593751 19 H 6.959304 6.765660 7.527076 7.827291 6.830477 20 H 7.283618 6.813850 7.521045 8.262619 7.426658 21 H 6.377369 5.874388 6.463014 7.255802 6.798735 22 H 4.507402 4.426830 5.310989 5.423140 4.437727 23 H 5.709876 5.608187 6.552948 6.702376 5.338846 24 H 5.921692 5.256749 5.969867 6.989496 6.338613 25 H 4.800060 3.994159 4.588342 5.800097 5.633293 26 H 4.021597 2.672615 2.478502 4.718888 5.820460 27 H 4.288773 3.014919 3.066104 5.096197 5.904673 28 H 4.536799 3.382672 3.703086 5.479135 5.846599 11 12 13 14 15 11 C 0.000000 12 H 1.092902 0.000000 13 H 1.089994 1.762480 0.000000 14 H 1.088778 1.759184 1.774489 0.000000 15 O 2.831231 3.207486 3.829861 2.498834 0.000000 16 C 3.668608 3.630445 4.752054 3.427146 1.425555 17 C 3.424558 2.937828 4.477021 3.392546 2.456382 18 C 4.898789 4.271530 5.918941 4.870771 3.789533 19 H 5.181336 4.366293 6.108659 5.256794 4.614849 20 H 5.494012 4.946398 6.529496 5.260948 4.090395 21 H 5.462119 4.902184 6.490909 5.539477 4.104573 22 H 3.036369 2.458152 4.017247 3.354265 2.711584 23 H 3.080044 2.530312 4.066118 2.859027 2.685671 24 H 4.383143 4.371290 5.445652 3.901102 2.011868 25 H 4.385670 4.356328 5.444543 4.310750 2.073837 26 H 5.830678 6.383323 6.539688 5.861256 3.813962 27 H 5.582244 5.845782 6.471291 5.658676 3.349537 28 H 5.037099 5.518543 5.904653 4.815476 2.478320 16 17 18 19 20 16 C 0.000000 17 C 1.518456 0.000000 18 C 2.507537 1.525213 0.000000 19 H 3.462834 2.172518 1.089922 0.000000 20 H 2.764734 2.171990 1.092227 1.763154 0.000000 21 H 2.768307 2.170746 1.092026 1.762815 1.764451 22 H 2.141977 1.093775 2.160430 2.509311 3.073692 23 H 2.137712 1.092664 2.165177 2.512247 2.524684 24 H 1.091995 2.157870 2.764513 3.763326 2.572569 25 H 1.095423 2.153256 2.732355 3.739366 3.082159 26 H 4.289013 5.539915 6.388895 7.329919 6.745110 27 H 3.232355 4.352346 4.919106 5.862055 5.307500 28 H 2.858616 4.297873 5.158058 6.169479 5.334401 21 22 23 24 25 21 H 0.000000 22 H 2.513543 0.000000 23 H 3.075689 1.761355 0.000000 24 H 3.131801 3.053679 2.480962 0.000000 25 H 2.539845 2.496940 3.048612 1.768863 0.000000 26 H 6.031624 5.455945 6.234527 4.756852 3.686004 27 H 4.410346 4.319091 5.232493 3.769354 2.329038 28 H 4.991615 4.511421 4.888157 3.102877 2.474507 26 27 28 26 H 0.000000 27 H 1.759404 0.000000 28 H 1.770724 1.765941 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745218 2.569314 -0.413517 2 6 0 -1.178947 1.168191 -0.072142 3 6 0 -0.438209 0.057070 -0.485499 4 6 0 -0.876238 -1.248012 -0.246994 5 6 0 -2.062623 -1.425534 0.457573 6 6 0 -2.794644 -0.338594 0.910959 7 6 0 -2.355899 0.947132 0.636883 8 1 0 -2.942490 1.801133 0.957402 9 1 0 -3.717185 -0.493834 1.455842 10 1 0 -2.416797 -2.433295 0.643517 11 6 0 -0.093716 -2.431344 -0.748561 12 1 0 0.666126 -2.737664 -0.025207 13 1 0 -0.757112 -3.280686 -0.911692 14 1 0 0.417905 -2.195599 -1.680283 15 8 0 0.717455 0.240983 -1.213901 16 6 0 1.845695 0.668829 -0.454804 17 6 0 2.444075 -0.437210 0.396270 18 6 0 3.663596 0.064012 1.162964 19 1 0 4.100228 -0.727369 1.772061 20 1 0 4.436066 0.424469 0.480087 21 1 0 3.396133 0.887754 1.828120 22 1 0 1.685181 -0.801251 1.094766 23 1 0 2.716762 -1.272877 -0.252742 24 1 0 2.572454 1.019471 -1.190552 25 1 0 1.570520 1.518857 0.178980 26 1 0 -1.617162 3.194982 -0.605820 27 1 0 -0.187675 3.029302 0.406414 28 1 0 -0.109821 2.575621 -1.298479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2983877 0.7012800 0.5466457 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.2676944917 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.94D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.23D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001683 0.000262 -0.001572 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -503.948365663 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0041 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 -0.000018364 -0.000018617 0.000037049 2 6 -0.000111742 -0.000005812 -0.000031721 3 6 0.000160373 0.000015525 -0.000032394 4 6 0.000013723 0.000003580 -0.000000093 5 6 -0.000008668 0.000004647 0.000005346 6 6 -0.000019643 -0.000005621 0.000041152 7 6 0.000014099 -0.000034440 -0.000046504 8 1 -0.000004742 -0.000006513 -0.000002991 9 1 -0.000009903 0.000001490 0.000016096 10 1 0.000000580 0.000018029 0.000020271 11 6 -0.000028849 0.000027792 0.000016190 12 1 0.000004630 0.000021172 -0.000019029 13 1 0.000011998 -0.000002992 0.000019020 14 1 0.000013771 -0.000019891 0.000002139 15 8 -0.000008318 0.000206300 -0.000011679 16 6 -0.000057008 -0.000363192 0.000090833 17 6 0.000066993 0.000135805 -0.000026213 18 6 -0.000017264 -0.000045475 0.000018517 19 1 0.000001778 0.000007457 -0.000004343 20 1 0.000006507 -0.000004749 -0.000014292 21 1 -0.000009250 0.000003309 -0.000018155 22 1 -0.000020116 -0.000019336 0.000014800 23 1 -0.000004902 -0.000003446 0.000018257 24 1 -0.000001766 0.000042529 -0.000050954 25 1 -0.000003950 0.000060439 -0.000024829 26 1 -0.000021970 0.000011987 0.000000499 27 1 0.000031994 -0.000001122 -0.000015180 28 1 0.000020008 -0.000028854 -0.000001790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363192 RMS 0.000057735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185805 RMS 0.000026074 Search for a local minimum. Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.14D-06 DEPred=-4.60D-08 R= 2.48D+01 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 4.3507D-01 2.6526D-01 Trust test= 2.48D+01 RLast= 8.84D-02 DXMaxT set to 2.65D-01 ITU= 1 1 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00199 0.00411 0.00603 0.01159 Eigenvalues --- 0.01510 0.01562 0.02021 0.02116 0.02139 Eigenvalues --- 0.02145 0.02158 0.02171 0.02395 0.03809 Eigenvalues --- 0.04468 0.04986 0.05247 0.05520 0.05551 Eigenvalues --- 0.06173 0.07140 0.07218 0.07273 0.07333 Eigenvalues --- 0.08117 0.11844 0.12183 0.14137 0.15938 Eigenvalues --- 0.15977 0.15990 0.15995 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16038 0.16090 Eigenvalues --- 0.16185 0.21743 0.22066 0.22898 0.23511 Eigenvalues --- 0.24246 0.24999 0.25060 0.26030 0.29869 Eigenvalues --- 0.31316 0.31730 0.32424 0.33803 0.34325 Eigenvalues --- 0.34341 0.34427 0.34451 0.34470 0.34526 Eigenvalues --- 0.34564 0.34587 0.34605 0.34669 0.34672 Eigenvalues --- 0.35011 0.35152 0.35187 0.35397 0.37658 Eigenvalues --- 0.39069 0.42687 0.43139 0.45992 0.46597 Eigenvalues --- 0.47660 0.48052 0.50266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.23326094D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69375 -0.09313 0.16288 -1.30286 1.53935 Iteration 1 RMS(Cart)= 0.01186395 RMS(Int)= 0.00018955 Iteration 2 RMS(Cart)= 0.00019635 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84578 -0.00001 0.00001 -0.00006 -0.00005 2.84573 R2 2.06034 0.00001 0.00000 -0.00003 -0.00003 2.06031 R3 2.06554 0.00001 0.00000 -0.00001 -0.00001 2.06553 R4 2.05879 0.00003 0.00015 0.00002 0.00017 2.05895 R5 2.64166 0.00010 -0.00010 0.00001 -0.00008 2.64158 R6 2.62991 0.00000 0.00030 -0.00007 0.00023 2.63014 R7 2.64021 0.00002 0.00024 -0.00006 0.00018 2.64038 R8 2.60477 -0.00005 -0.00037 0.00013 -0.00025 2.60453 R9 2.62899 0.00004 -0.00020 -0.00001 -0.00021 2.62878 R10 2.84351 0.00000 -0.00024 -0.00003 -0.00027 2.84324 R11 2.62043 0.00002 0.00040 -0.00010 0.00030 2.62072 R12 2.04893 0.00002 -0.00001 -0.00001 -0.00003 2.04891 R13 2.61896 0.00006 -0.00008 -0.00004 -0.00011 2.61885 R14 2.04587 0.00002 0.00003 -0.00001 0.00002 2.04589 R15 2.04941 0.00001 0.00004 -0.00002 0.00001 2.04942 R16 2.06529 0.00001 -0.00029 -0.00002 -0.00031 2.06497 R17 2.05979 0.00002 -0.00009 0.00000 -0.00009 2.05970 R18 2.05749 0.00002 0.00048 0.00001 0.00049 2.05798 R19 2.69391 -0.00019 -0.00089 0.00026 -0.00063 2.69328 R20 2.86947 0.00008 0.00031 -0.00001 0.00029 2.86976 R21 2.06357 0.00002 0.00009 -0.00001 0.00008 2.06365 R22 2.07005 0.00004 0.00000 -0.00006 -0.00006 2.06999 R23 2.88224 -0.00004 -0.00020 0.00001 -0.00019 2.88205 R24 2.06693 0.00002 0.00017 -0.00001 0.00015 2.06709 R25 2.06483 0.00001 0.00004 -0.00003 0.00001 2.06484 R26 2.05965 0.00001 0.00003 0.00000 0.00002 2.05968 R27 2.06401 0.00001 0.00005 -0.00001 0.00004 2.06405 R28 2.06363 0.00001 0.00002 0.00000 0.00002 2.06365 A1 1.92151 0.00000 -0.00005 0.00006 0.00002 1.92152 A2 1.94810 0.00002 0.00044 0.00002 0.00046 1.94856 A3 1.93639 -0.00001 -0.00005 -0.00006 -0.00011 1.93628 A4 1.87417 -0.00001 -0.00012 -0.00004 -0.00016 1.87402 A5 1.89635 0.00001 0.00005 0.00011 0.00016 1.89651 A6 1.88536 -0.00001 -0.00029 -0.00010 -0.00039 1.88497 A7 2.11751 -0.00003 0.00017 -0.00004 0.00014 2.11765 A8 2.10233 0.00001 -0.00004 0.00003 0.00000 2.10233 A9 2.06295 0.00001 -0.00017 0.00000 -0.00016 2.06278 A10 2.12453 -0.00003 -0.00001 -0.00001 -0.00001 2.12451 A11 2.08803 0.00002 0.00114 -0.00012 0.00102 2.08905 A12 2.06884 0.00001 -0.00121 0.00013 -0.00107 2.06776 A13 2.06350 0.00001 0.00020 -0.00002 0.00018 2.06368 A14 2.11140 -0.00001 -0.00165 0.00014 -0.00151 2.10988 A15 2.10825 0.00000 0.00144 -0.00012 0.00133 2.10957 A16 2.11267 0.00001 -0.00018 0.00002 -0.00016 2.11251 A17 2.07604 -0.00001 0.00022 -0.00002 0.00019 2.07623 A18 2.09444 -0.00001 -0.00003 0.00000 -0.00003 2.09441 A19 2.08911 -0.00001 -0.00002 0.00000 -0.00001 2.08909 A20 2.09671 0.00000 -0.00003 0.00002 -0.00001 2.09670 A21 2.09708 0.00001 0.00004 -0.00002 0.00002 2.09710 A22 2.11279 0.00000 0.00014 0.00000 0.00014 2.11293 A23 2.07478 0.00000 -0.00013 0.00003 -0.00010 2.07468 A24 2.09539 0.00000 -0.00001 -0.00003 -0.00004 2.09535 A25 1.94052 -0.00001 0.00062 -0.00008 0.00054 1.94106 A26 1.92427 0.00002 0.00039 0.00007 0.00045 1.92473 A27 1.93836 0.00000 -0.00040 0.00001 -0.00039 1.93797 A28 1.87948 0.00001 0.00070 0.00002 0.00072 1.88020 A29 1.87588 0.00000 -0.00138 0.00004 -0.00134 1.87455 A30 1.90354 -0.00002 0.00006 -0.00006 0.00000 1.90354 A31 2.00668 0.00003 0.00096 0.00009 0.00106 2.00773 A32 1.97330 -0.00002 -0.00017 0.00030 0.00012 1.97343 A33 1.83830 0.00004 0.00080 -0.00012 0.00069 1.83899 A34 1.92002 0.00004 0.00082 -0.00018 0.00064 1.92066 A35 1.92758 -0.00001 -0.00007 -0.00012 -0.00019 1.92739 A36 1.91764 -0.00003 -0.00082 0.00005 -0.00077 1.91687 A37 1.88372 -0.00001 -0.00051 0.00005 -0.00046 1.88326 A38 1.93635 0.00001 0.00024 -0.00011 0.00013 1.93648 A39 1.90387 -0.00002 -0.00056 0.00018 -0.00038 1.90349 A40 1.89918 0.00000 0.00005 -0.00001 0.00004 1.89922 A41 1.92104 0.00001 0.00031 -0.00005 0.00026 1.92130 A42 1.92876 0.00000 -0.00005 -0.00007 -0.00012 1.92864 A43 1.87331 -0.00001 0.00000 0.00006 0.00005 1.87337 A44 1.94188 0.00000 0.00004 -0.00002 0.00001 1.94189 A45 1.93870 0.00000 -0.00009 0.00001 -0.00008 1.93862 A46 1.93718 0.00001 0.00012 -0.00001 0.00011 1.93729 A47 1.88146 0.00000 -0.00006 0.00001 -0.00005 1.88141 A48 1.88119 0.00000 0.00003 0.00000 0.00003 1.88122 A49 1.88084 0.00000 -0.00005 0.00002 -0.00003 1.88081 D1 2.51350 0.00002 0.00468 0.00255 0.00723 2.52073 D2 -0.59714 0.00003 0.00572 0.00246 0.00818 -0.58896 D3 -1.69006 0.00003 0.00478 0.00256 0.00734 -1.68272 D4 1.48249 0.00003 0.00581 0.00247 0.00829 1.49077 D5 0.41367 0.00002 0.00468 0.00240 0.00708 0.42075 D6 -2.69697 0.00002 0.00571 0.00232 0.00803 -2.68894 D7 -3.06975 0.00000 0.00179 -0.00012 0.00167 -3.06808 D8 0.00659 0.00001 0.00042 -0.00002 0.00039 0.00698 D9 0.04156 0.00000 0.00078 -0.00004 0.00075 0.04231 D10 3.11790 0.00001 -0.00059 0.00006 -0.00053 3.11737 D11 3.09577 0.00000 -0.00099 0.00015 -0.00084 3.09493 D12 -0.02323 0.00000 -0.00097 0.00015 -0.00082 -0.02405 D13 -0.01582 0.00001 0.00001 0.00006 0.00007 -0.01575 D14 -3.13481 0.00000 0.00002 0.00007 0.00009 -3.13472 D15 -0.03458 0.00000 -0.00105 -0.00011 -0.00116 -0.03574 D16 3.09759 0.00000 -0.00226 -0.00017 -0.00243 3.09516 D17 -3.11161 -0.00001 0.00022 -0.00020 0.00002 -3.11159 D18 0.02056 -0.00001 -0.00099 -0.00026 -0.00125 0.01932 D19 1.33326 0.00004 -0.00549 0.00053 -0.00495 1.32831 D20 -1.87151 0.00004 -0.00678 0.00063 -0.00615 -1.87766 D21 0.00161 0.00001 0.00053 0.00023 0.00076 0.00237 D22 3.13459 0.00001 0.00050 0.00007 0.00057 3.13517 D23 -3.13058 0.00000 0.00176 0.00029 0.00205 -3.12853 D24 0.00240 0.00000 0.00173 0.00013 0.00186 0.00426 D25 1.53433 -0.00002 -0.03999 0.00035 -0.03964 1.49469 D26 -2.66564 -0.00001 -0.03846 0.00036 -0.03810 -2.70374 D27 -0.55365 -0.00001 -0.03840 0.00034 -0.03805 -0.59170 D28 -1.61693 -0.00001 -0.04124 0.00028 -0.04095 -1.65788 D29 0.46629 0.00000 -0.03971 0.00030 -0.03941 0.42688 D30 2.57828 -0.00001 -0.03964 0.00028 -0.03936 2.53892 D31 0.02321 -0.00001 0.00023 -0.00021 0.00002 0.02323 D32 3.13909 0.00000 -0.00003 -0.00016 -0.00019 3.13890 D33 -3.10968 0.00000 0.00026 -0.00004 0.00021 -3.10947 D34 0.00620 0.00000 -0.00001 0.00001 0.00000 0.00620 D35 -0.01589 0.00000 -0.00051 0.00006 -0.00045 -0.01634 D36 3.10284 0.00000 -0.00052 0.00005 -0.00047 3.10237 D37 -3.13177 0.00000 -0.00025 0.00001 -0.00024 -3.13200 D38 -0.01304 0.00000 -0.00026 0.00000 -0.00026 -0.01329 D39 1.29345 0.00001 0.00776 -0.00117 0.00659 1.30004 D40 -2.88343 0.00002 0.00811 -0.00123 0.00688 -2.87655 D41 -0.85759 0.00004 0.00834 -0.00132 0.00702 -0.85057 D42 3.11998 0.00000 0.00235 0.00067 0.00302 3.12299 D43 -1.04417 0.00001 0.00252 0.00066 0.00318 -1.04100 D44 0.99442 -0.00001 0.00223 0.00083 0.00305 0.99747 D45 1.06522 -0.00003 0.00149 0.00071 0.00220 1.06742 D46 -3.09892 -0.00001 0.00166 0.00070 0.00236 -3.09657 D47 -1.06034 -0.00003 0.00137 0.00087 0.00224 -1.05810 D48 -1.01086 0.00002 0.00268 0.00069 0.00336 -1.00749 D49 1.10818 0.00003 0.00285 0.00067 0.00352 1.11170 D50 -3.13642 0.00001 0.00256 0.00084 0.00340 -3.13301 D51 -3.13678 0.00000 0.00057 0.00020 0.00077 -3.13601 D52 -1.04062 -0.00001 0.00047 0.00019 0.00066 -1.03996 D53 1.05162 -0.00001 0.00043 0.00022 0.00065 1.05226 D54 1.03749 0.00000 0.00091 0.00007 0.00098 1.03847 D55 3.13365 0.00000 0.00081 0.00007 0.00088 3.13452 D56 -1.05731 0.00000 0.00077 0.00009 0.00086 -1.05644 D57 -1.02861 0.00000 0.00076 0.00007 0.00083 -1.02778 D58 1.06755 0.00000 0.00065 0.00007 0.00072 1.06827 D59 -3.12341 0.00000 0.00062 0.00010 0.00071 -3.12269 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.073463 0.001800 NO RMS Displacement 0.011863 0.001200 NO Predicted change in Energy=-1.558526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022333 -0.014582 0.003874 2 6 0 -0.023358 -0.028621 1.509704 3 6 0 1.169535 0.003076 2.237735 4 6 0 1.182654 -0.096799 3.631331 5 6 0 -0.035886 -0.187048 4.296272 6 6 0 -1.233868 -0.181240 3.597636 7 6 0 -1.221157 -0.112086 2.213586 8 1 0 -2.152942 -0.143907 1.659584 9 1 0 -2.173768 -0.254733 4.129887 10 1 0 -0.039101 -0.271100 5.377240 11 6 0 2.480671 -0.120256 4.391823 12 1 0 2.836573 0.892136 4.597902 13 1 0 2.349251 -0.626879 5.347880 14 1 0 3.257680 -0.629276 3.823355 15 8 0 2.374832 0.056502 1.571405 16 6 0 2.707322 1.331235 1.027562 17 6 0 3.146704 2.331816 2.082058 18 6 0 3.515225 3.668066 1.445975 19 1 0 3.836803 4.388479 2.198006 20 1 0 4.329240 3.549772 0.727367 21 1 0 2.662552 4.097469 0.915783 22 1 0 2.335936 2.470021 2.803220 23 1 0 3.999532 1.918815 2.626151 24 1 0 3.517816 1.141770 0.320632 25 1 0 1.857275 1.732943 0.465480 26 1 0 -0.835264 -0.633229 -0.377060 27 1 0 -0.168017 0.994560 -0.389988 28 1 0 0.919680 -0.396419 -0.388469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505896 0.000000 3 C 2.531995 1.397866 0.000000 4 C 3.823244 2.441396 1.397231 0.000000 5 C 4.295883 2.791096 2.393065 1.391090 0.000000 6 C 3.796145 2.418282 2.767608 2.418232 1.386826 7 C 2.515852 1.391812 2.393587 2.790796 2.397513 8 H 2.701406 2.137962 3.375606 3.875075 3.381702 9 H 4.659433 3.397167 3.850244 3.396920 2.145414 10 H 5.379511 3.875162 3.375272 2.138052 1.084235 11 C 5.052751 3.819053 2.524754 1.504575 2.519256 12 H 5.486399 4.308592 3.023215 2.155853 3.083284 13 H 5.878582 4.551789 3.385495 2.142073 2.643523 14 H 5.071959 4.059431 2.697111 2.150846 3.356605 15 O 2.865067 2.400493 1.378256 2.384970 3.646337 16 C 3.210946 3.088411 2.365019 3.338189 4.529331 17 C 4.457267 3.993563 3.058834 3.486533 4.623452 18 C 5.306210 5.117726 4.422816 4.938712 5.966280 19 H 6.252527 5.906384 5.132997 5.405243 6.351054 20 H 5.671353 5.688765 4.984375 5.624188 6.764261 21 H 4.994912 4.958978 4.554197 5.211159 6.088215 22 H 4.423915 3.671874 2.786769 2.933324 3.861963 23 H 5.175882 4.606799 3.439448 3.606645 4.848563 24 H 3.737665 3.914539 3.238260 4.236479 5.495477 25 H 2.607652 2.780340 2.570275 3.718290 4.684591 26 H 1.090271 2.141173 3.355780 4.519618 4.762154 27 H 1.093032 2.162558 3.110791 4.380227 4.834738 28 H 1.089551 2.151199 2.668140 4.039519 4.785785 6 7 8 9 10 6 C 0.000000 7 C 1.385836 0.000000 8 H 2.145259 1.084506 0.000000 9 H 1.082637 2.144767 2.472875 0.000000 10 H 2.145351 3.381013 4.278488 2.472440 0.000000 11 C 3.798980 4.295150 5.379224 4.663742 2.709807 12 H 4.326795 4.812338 5.882377 5.161187 3.198435 13 H 4.012567 4.778769 5.840080 4.698904 2.414885 14 H 4.519479 4.787361 5.847420 5.452969 3.662188 15 O 4.145461 3.656768 4.533064 5.228044 4.518713 16 C 4.942251 4.350032 5.118365 5.997062 5.387951 17 C 5.272746 5.006813 5.864635 6.260292 5.270935 18 C 6.480794 6.108363 6.834097 7.413256 6.603417 19 H 6.967999 6.770398 7.530569 7.836998 6.844110 20 H 7.287460 6.813586 7.518708 8.266831 7.436584 21 H 6.378226 5.872635 6.459991 7.256866 6.803522 22 H 4.517055 4.434846 5.318886 5.433392 4.447485 23 H 5.722106 5.616971 6.560641 6.715293 5.354883 24 H 5.921791 5.254835 5.966846 6.989618 6.341699 25 H 4.798923 3.992086 4.585879 5.798968 5.633633 26 H 4.020123 2.670571 2.474597 4.716717 5.820393 27 H 4.291817 3.018670 3.071934 5.100298 5.905881 28 H 4.535759 3.381526 3.701255 5.477685 5.846226 11 12 13 14 15 11 C 0.000000 12 H 1.092736 0.000000 13 H 1.089946 1.762770 0.000000 14 H 1.089037 1.758394 1.774662 0.000000 15 O 2.827932 3.173511 3.837893 2.514158 0.000000 16 C 3.671029 3.599561 4.756845 3.458750 1.425223 17 C 3.433842 2.915190 4.478326 3.436931 2.456340 18 C 4.909145 4.254527 5.918692 4.917866 3.789410 19 H 5.194287 4.357106 6.106417 5.306129 4.614760 20 H 5.505865 4.926674 6.535588 5.310162 4.090849 21 H 5.468559 4.884919 6.485453 5.581242 4.103905 22 H 3.042062 2.441565 4.008274 3.390564 2.709973 23 H 3.095537 2.508853 4.075757 2.911427 2.687071 24 H 4.386682 4.338369 5.455903 3.933617 2.012127 25 H 4.386244 4.329306 5.445056 4.337803 2.073980 26 H 5.831022 6.368624 6.551039 5.864784 3.817978 27 H 5.578896 5.823839 6.472159 5.667849 3.345609 28 H 5.036283 5.495339 5.916290 4.822854 2.482682 16 17 18 19 20 16 C 0.000000 17 C 1.518612 0.000000 18 C 2.507699 1.525114 0.000000 19 H 3.463006 2.172451 1.089935 0.000000 20 H 2.764533 2.171864 1.092250 1.763151 0.000000 21 H 2.768853 2.170744 1.092035 1.762852 1.764461 22 H 2.141897 1.093856 2.160590 2.509854 3.073807 23 H 2.137883 1.092667 2.165005 2.511778 2.524699 24 H 1.092038 2.157905 2.765605 3.763961 2.573386 25 H 1.095393 2.152812 2.730361 3.737920 3.078971 26 H 4.287423 5.540291 6.383678 7.326440 6.737162 27 H 3.223410 4.345877 4.907613 5.852776 5.291778 28 H 2.861047 4.301907 5.159658 6.172090 5.333161 21 22 23 24 25 21 H 0.000000 22 H 2.513500 0.000000 23 H 3.075615 1.761458 0.000000 24 H 3.133980 3.053577 2.480174 0.000000 25 H 2.538154 2.497484 3.048329 1.768576 0.000000 26 H 6.023758 5.459015 6.237584 4.752547 3.682175 27 H 4.398318 4.317794 5.226835 3.756597 2.319234 28 H 4.993365 4.517647 4.892211 3.101477 2.478406 26 27 28 26 H 0.000000 27 H 1.759285 0.000000 28 H 1.770886 1.765760 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736833 2.568648 -0.418141 2 6 0 -1.175321 1.169863 -0.073392 3 6 0 -0.438489 0.055151 -0.483909 4 6 0 -0.882116 -1.247858 -0.243875 5 6 0 -2.069331 -1.419721 0.460480 6 6 0 -2.797463 -0.329013 0.911552 7 6 0 -2.353730 0.954445 0.635190 8 1 0 -2.937430 1.811264 0.953477 9 1 0 -3.720904 -0.479705 1.456210 10 1 0 -2.427535 -2.425738 0.648058 11 6 0 -0.103817 -2.433563 -0.745973 12 1 0 0.681942 -2.717750 -0.041776 13 1 0 -0.763084 -3.292336 -0.871902 14 1 0 0.376553 -2.211289 -1.697730 15 8 0 0.718170 0.231788 -1.212282 16 6 0 1.846991 0.662719 -0.456423 17 6 0 2.448818 -0.440707 0.395891 18 6 0 3.666478 0.064950 1.162433 19 1 0 4.105905 -0.724748 1.771727 20 1 0 4.437691 0.427858 0.479396 21 1 0 3.396242 0.887992 1.827351 22 1 0 1.690570 -0.806428 1.094339 23 1 0 2.724409 -1.276095 -0.252259 24 1 0 2.572201 1.013378 -1.193753 25 1 0 1.572358 1.513362 0.176719 26 1 0 -1.606853 3.198646 -0.604845 27 1 0 -0.171376 3.026458 0.397572 28 1 0 -0.107169 2.571338 -1.307319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2990174 0.7003440 0.5461005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.1530238852 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.89D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.20D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001262 -0.000255 0.001093 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -503.948365932 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0041 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 0.000001516 -0.000008041 0.000013957 2 6 -0.000038020 -0.000010666 -0.000009394 3 6 0.000022070 0.000030888 0.000014069 4 6 0.000008939 -0.000010450 -0.000008668 5 6 -0.000009874 0.000001458 0.000002506 6 6 -0.000003524 0.000010860 0.000020154 7 6 0.000010506 -0.000011691 -0.000014011 8 1 -0.000001003 -0.000006336 0.000001250 9 1 -0.000000612 0.000002033 0.000006868 10 1 0.000001713 0.000005952 0.000005528 11 6 0.000026074 0.000028095 -0.000025334 12 1 -0.000011863 -0.000019968 0.000032847 13 1 -0.000014768 0.000009883 -0.000002803 14 1 0.000007196 0.000012454 0.000001560 15 8 0.000024280 0.000024109 0.000022605 16 6 -0.000018785 -0.000063987 0.000008964 17 6 0.000015347 0.000025675 -0.000012891 18 6 -0.000007819 -0.000013079 -0.000006567 19 1 -0.000000652 0.000003022 -0.000008468 20 1 0.000000637 -0.000002809 -0.000008997 21 1 -0.000003725 -0.000001170 -0.000011245 22 1 -0.000008691 0.000004990 -0.000012567 23 1 0.000002197 -0.000000589 0.000007395 24 1 -0.000006230 0.000003854 -0.000015017 25 1 -0.000003339 0.000008098 -0.000003113 26 1 -0.000006485 -0.000003204 0.000004791 27 1 0.000006857 -0.000007954 -0.000006395 28 1 0.000008057 -0.000011427 0.000002976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063987 RMS 0.000014759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055019 RMS 0.000011879 Search for a local minimum. Step number 14 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -2.69D-07 DEPred=-1.56D-06 R= 1.73D-01 Trust test= 1.73D-01 RLast= 9.97D-02 DXMaxT set to 2.65D-01 ITU= 0 1 1 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00140 0.00410 0.00523 0.01069 Eigenvalues --- 0.01517 0.01577 0.02045 0.02126 0.02138 Eigenvalues --- 0.02143 0.02159 0.02176 0.02602 0.03818 Eigenvalues --- 0.04761 0.05201 0.05272 0.05521 0.05556 Eigenvalues --- 0.05745 0.07133 0.07240 0.07337 0.07586 Eigenvalues --- 0.08125 0.11686 0.12094 0.14042 0.15967 Eigenvalues --- 0.15971 0.15995 0.15996 0.16000 0.16002 Eigenvalues --- 0.16004 0.16009 0.16024 0.16075 0.16126 Eigenvalues --- 0.16657 0.21985 0.22137 0.22519 0.23521 Eigenvalues --- 0.24163 0.24921 0.25114 0.26736 0.29930 Eigenvalues --- 0.30879 0.31705 0.32425 0.33731 0.34316 Eigenvalues --- 0.34334 0.34448 0.34456 0.34484 0.34547 Eigenvalues --- 0.34576 0.34580 0.34629 0.34670 0.34679 Eigenvalues --- 0.35056 0.35146 0.35215 0.35423 0.35879 Eigenvalues --- 0.40510 0.42863 0.43133 0.45960 0.46247 Eigenvalues --- 0.46958 0.48494 0.52679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.00806486D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57604 0.63571 -0.10013 -1.95702 1.84541 Iteration 1 RMS(Cart)= 0.00236479 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84573 -0.00001 0.00002 -0.00004 -0.00003 2.84570 R2 2.06031 0.00000 0.00001 -0.00002 -0.00001 2.06031 R3 2.06553 0.00000 0.00001 0.00000 0.00001 2.06554 R4 2.05895 0.00001 0.00002 0.00002 0.00004 2.05899 R5 2.64158 0.00003 0.00014 0.00004 0.00017 2.64176 R6 2.63014 -0.00001 -0.00001 -0.00005 -0.00006 2.63009 R7 2.64038 -0.00001 0.00006 -0.00008 -0.00002 2.64036 R8 2.60453 0.00000 -0.00014 0.00005 -0.00010 2.60443 R9 2.62878 0.00001 0.00007 0.00003 0.00010 2.62888 R10 2.84324 0.00000 0.00008 0.00000 0.00007 2.84331 R11 2.62072 0.00000 0.00003 -0.00006 -0.00003 2.62069 R12 2.04891 0.00000 0.00003 0.00000 0.00003 2.04893 R13 2.61885 0.00001 0.00010 0.00001 0.00011 2.61896 R14 2.04589 0.00000 0.00002 0.00000 0.00002 2.04591 R15 2.04942 0.00000 0.00002 -0.00001 0.00000 2.04942 R16 2.06497 -0.00002 0.00010 -0.00003 0.00007 2.06504 R17 2.05970 0.00000 0.00003 0.00000 0.00003 2.05973 R18 2.05798 0.00000 -0.00005 0.00001 -0.00004 2.05794 R19 2.69328 -0.00002 -0.00050 0.00010 -0.00041 2.69287 R20 2.86976 0.00001 0.00014 0.00001 0.00015 2.86992 R21 2.06365 0.00000 0.00006 -0.00003 0.00002 2.06368 R22 2.06999 0.00001 0.00011 0.00000 0.00010 2.07010 R23 2.88205 -0.00001 -0.00009 0.00001 -0.00008 2.88197 R24 2.06709 0.00000 0.00003 -0.00001 0.00002 2.06711 R25 2.06484 0.00001 0.00003 -0.00001 0.00002 2.06487 R26 2.05968 0.00000 0.00001 0.00000 0.00001 2.05969 R27 2.06405 0.00000 0.00002 0.00000 0.00001 2.06407 R28 2.06365 0.00000 0.00002 0.00000 0.00002 2.06366 A1 1.92152 0.00000 0.00007 0.00004 0.00011 1.92163 A2 1.94856 0.00001 -0.00002 0.00004 0.00001 1.94857 A3 1.93628 0.00000 -0.00003 -0.00005 -0.00008 1.93620 A4 1.87402 0.00000 0.00001 -0.00003 -0.00001 1.87400 A5 1.89651 0.00000 0.00003 0.00009 0.00013 1.89664 A6 1.88497 0.00000 -0.00006 -0.00009 -0.00014 1.88483 A7 2.11765 -0.00002 -0.00016 -0.00008 -0.00024 2.11741 A8 2.10233 0.00001 0.00010 0.00007 0.00016 2.10249 A9 2.06278 0.00001 0.00007 0.00001 0.00008 2.06286 A10 2.12451 -0.00001 -0.00006 0.00001 -0.00005 2.12446 A11 2.08905 -0.00001 -0.00011 -0.00013 -0.00025 2.08880 A12 2.06776 0.00002 0.00017 0.00012 0.00030 2.06806 A13 2.06368 0.00000 0.00001 -0.00003 -0.00002 2.06366 A14 2.10988 0.00002 0.00011 0.00013 0.00024 2.11012 A15 2.10957 -0.00002 -0.00012 -0.00010 -0.00021 2.10936 A16 2.11251 0.00001 0.00003 0.00004 0.00006 2.11258 A17 2.07623 -0.00001 -0.00002 -0.00003 -0.00006 2.07617 A18 2.09441 0.00000 0.00000 0.00000 -0.00001 2.09440 A19 2.08909 -0.00001 0.00000 -0.00001 -0.00001 2.08908 A20 2.09670 0.00000 -0.00004 0.00001 -0.00002 2.09668 A21 2.09710 0.00001 0.00004 0.00000 0.00004 2.09714 A22 2.11293 0.00000 -0.00003 -0.00001 -0.00004 2.11289 A23 2.07468 0.00000 -0.00001 0.00003 0.00002 2.07470 A24 2.09535 0.00000 0.00004 -0.00001 0.00003 2.09538 A25 1.94106 0.00003 -0.00009 0.00002 -0.00007 1.94099 A26 1.92473 -0.00004 0.00007 -0.00004 0.00003 1.92475 A27 1.93797 0.00001 -0.00008 0.00005 -0.00002 1.93794 A28 1.88020 -0.00001 0.00004 -0.00006 -0.00001 1.88018 A29 1.87455 0.00000 0.00010 0.00006 0.00017 1.87471 A30 1.90354 0.00001 -0.00004 -0.00004 -0.00008 1.90346 A31 2.00773 0.00004 0.00013 -0.00007 0.00005 2.00779 A32 1.97343 0.00004 -0.00016 0.00021 0.00005 1.97348 A33 1.83899 -0.00001 0.00039 -0.00021 0.00018 1.83917 A34 1.92066 0.00000 0.00024 -0.00006 0.00018 1.92084 A35 1.92739 -0.00001 0.00003 -0.00010 -0.00007 1.92732 A36 1.91687 -0.00002 -0.00028 0.00013 -0.00015 1.91672 A37 1.88326 0.00000 -0.00020 0.00001 -0.00019 1.88307 A38 1.93648 -0.00001 0.00010 -0.00008 0.00002 1.93651 A39 1.90349 0.00000 -0.00012 0.00005 -0.00007 1.90342 A40 1.89922 0.00001 -0.00005 0.00005 0.00000 1.89922 A41 1.92130 0.00000 0.00007 -0.00001 0.00007 1.92136 A42 1.92864 0.00000 0.00013 -0.00003 0.00010 1.92874 A43 1.87337 0.00000 -0.00015 0.00002 -0.00013 1.87324 A44 1.94189 0.00000 0.00003 -0.00002 0.00002 1.94191 A45 1.93862 0.00000 -0.00003 0.00001 -0.00001 1.93861 A46 1.93729 0.00000 0.00002 0.00000 0.00002 1.93730 A47 1.88141 0.00000 -0.00001 -0.00001 -0.00001 1.88140 A48 1.88122 0.00000 0.00000 0.00000 0.00000 1.88122 A49 1.88081 0.00000 -0.00002 0.00001 -0.00001 1.88080 D1 2.52073 0.00001 0.00100 0.00194 0.00294 2.52367 D2 -0.58896 0.00001 0.00092 0.00186 0.00278 -0.58618 D3 -1.68272 0.00001 0.00105 0.00195 0.00300 -1.67973 D4 1.49077 0.00001 0.00097 0.00187 0.00284 1.49361 D5 0.42075 0.00000 0.00094 0.00183 0.00277 0.42352 D6 -2.68894 0.00000 0.00086 0.00175 0.00261 -2.68633 D7 -3.06808 0.00001 -0.00033 -0.00014 -0.00047 -3.06855 D8 0.00698 -0.00001 -0.00027 -0.00022 -0.00049 0.00649 D9 0.04231 0.00001 -0.00025 -0.00006 -0.00032 0.04199 D10 3.11737 -0.00001 -0.00019 -0.00014 -0.00033 3.11704 D11 3.09493 0.00000 0.00015 0.00027 0.00042 3.09535 D12 -0.02405 0.00000 0.00015 0.00011 0.00026 -0.02379 D13 -0.01575 0.00000 0.00008 0.00019 0.00027 -0.01547 D14 -3.13472 0.00000 0.00008 0.00004 0.00011 -3.13461 D15 -0.03574 -0.00001 0.00024 -0.00010 0.00014 -0.03560 D16 3.09516 -0.00001 0.00030 -0.00003 0.00026 3.09542 D17 -3.11159 0.00002 0.00019 -0.00002 0.00017 -3.11141 D18 0.01932 0.00001 0.00025 0.00005 0.00030 0.01961 D19 1.32831 -0.00003 0.00148 0.00005 0.00153 1.32983 D20 -1.87766 -0.00006 0.00153 -0.00003 0.00150 -1.87616 D21 0.00237 0.00000 -0.00006 0.00015 0.00009 0.00246 D22 3.13517 0.00000 -0.00004 0.00013 0.00010 3.13526 D23 -3.12853 0.00001 -0.00011 0.00007 -0.00004 -3.12857 D24 0.00426 0.00001 -0.00009 0.00006 -0.00003 0.00423 D25 1.49469 0.00003 0.00515 0.00109 0.00624 1.50092 D26 -2.70374 0.00001 0.00519 0.00100 0.00619 -2.69756 D27 -0.59170 0.00001 0.00513 0.00096 0.00609 -0.58561 D28 -1.65788 0.00002 0.00520 0.00116 0.00636 -1.65152 D29 0.42688 0.00000 0.00524 0.00107 0.00632 0.43319 D30 2.53892 0.00000 0.00518 0.00103 0.00622 2.54514 D31 0.02323 0.00001 -0.00011 -0.00002 -0.00013 0.02311 D32 3.13890 0.00000 -0.00007 -0.00002 -0.00009 3.13881 D33 -3.10947 0.00001 -0.00013 -0.00001 -0.00014 -3.10961 D34 0.00620 0.00000 -0.00009 -0.00001 -0.00010 0.00610 D35 -0.01634 0.00000 0.00010 -0.00016 -0.00006 -0.01640 D36 3.10237 -0.00001 0.00010 0.00000 0.00010 3.10247 D37 -3.13200 0.00000 0.00006 -0.00015 -0.00009 -3.13210 D38 -0.01329 0.00000 0.00006 0.00001 0.00007 -0.01323 D39 1.30004 0.00001 0.00000 0.00018 0.00018 1.30022 D40 -2.87655 0.00001 0.00020 0.00004 0.00024 -2.87630 D41 -0.85057 0.00000 0.00030 -0.00009 0.00021 -0.85036 D42 3.12299 0.00000 -0.00097 0.00002 -0.00095 3.12204 D43 -1.04100 -0.00001 -0.00090 0.00000 -0.00090 -1.04190 D44 0.99747 -0.00001 -0.00117 0.00007 -0.00109 0.99638 D45 1.06742 -0.00001 -0.00139 0.00022 -0.00117 1.06626 D46 -3.09657 -0.00001 -0.00131 0.00020 -0.00112 -3.09768 D47 -1.05810 -0.00001 -0.00158 0.00027 -0.00131 -1.05941 D48 -1.00749 0.00000 -0.00098 0.00019 -0.00080 -1.00829 D49 1.11170 0.00000 -0.00091 0.00017 -0.00075 1.11096 D50 -3.13301 0.00000 -0.00118 0.00024 -0.00094 -3.13395 D51 -3.13601 0.00000 -0.00012 0.00002 -0.00010 -3.13611 D52 -1.03996 0.00000 -0.00012 0.00001 -0.00011 -1.04007 D53 1.05226 0.00000 -0.00016 0.00003 -0.00013 1.05213 D54 1.03847 0.00000 -0.00008 0.00001 -0.00007 1.03840 D55 3.13452 0.00000 -0.00009 0.00000 -0.00009 3.13444 D56 -1.05644 0.00000 -0.00012 0.00002 -0.00010 -1.05654 D57 -1.02778 0.00000 -0.00003 0.00001 -0.00002 -1.02780 D58 1.06827 0.00000 -0.00003 0.00000 -0.00003 1.06824 D59 -3.12269 0.00000 -0.00007 0.00002 -0.00005 -3.12274 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.014787 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-4.617619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023028 -0.015611 0.003650 2 6 0 -0.024015 -0.029466 1.509468 3 6 0 1.169121 0.003183 2.237235 4 6 0 1.182557 -0.095945 3.630870 5 6 0 -0.035869 -0.186584 4.296081 6 6 0 -1.233993 -0.181982 3.597712 7 6 0 -1.221614 -0.113504 2.213564 8 1 0 -2.153481 -0.146170 1.659747 9 1 0 -2.173722 -0.255852 4.130231 10 1 0 -0.038802 -0.269974 5.377116 11 6 0 2.480579 -0.118081 4.391471 12 1 0 2.832483 0.894730 4.602493 13 1 0 2.350994 -0.629807 5.345074 14 1 0 3.259562 -0.621451 3.820719 15 8 0 2.374019 0.056801 1.570308 16 6 0 2.706568 1.331646 1.027329 17 6 0 3.147107 2.331323 2.082318 18 6 0 3.516963 3.667464 1.446885 19 1 0 3.839260 4.387217 2.199248 20 1 0 4.330880 3.548678 0.728238 21 1 0 2.664738 4.097976 0.916854 22 1 0 2.336514 2.469942 2.803613 23 1 0 3.999470 1.917110 2.626244 24 1 0 3.516467 1.142615 0.319582 25 1 0 1.856337 1.734325 0.466114 26 1 0 -0.837315 -0.632468 -0.377282 27 1 0 -0.166426 0.993813 -0.390340 28 1 0 0.918231 -0.399446 -0.388609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505881 0.000000 3 C 2.531891 1.397957 0.000000 4 C 3.823168 2.441431 1.397221 0.000000 5 C 4.295854 2.791065 2.393086 1.391144 0.000000 6 C 3.796234 2.418278 2.767695 2.418308 1.386810 7 C 2.515931 1.391782 2.393697 2.790896 2.397542 8 H 2.701580 2.137950 3.375719 3.875177 3.381741 9 H 4.659600 3.397189 3.850342 3.396990 2.145395 10 H 5.379505 3.875147 3.375284 2.138078 1.084250 11 C 5.052872 3.819265 2.524947 1.504614 2.519187 12 H 5.489264 4.310513 3.025901 2.155863 3.080678 13 H 5.877417 4.551149 3.384696 2.142137 2.644608 14 H 5.070745 4.058843 2.695836 2.150849 3.357819 15 O 2.864523 2.400356 1.378204 2.385127 3.646455 16 C 3.211498 3.088878 2.364832 3.337522 4.528877 17 C 4.458555 3.994684 3.058866 3.485556 4.622979 18 C 5.308437 5.119544 4.423118 4.937863 5.966089 19 H 6.254824 5.908281 5.133307 5.404291 6.350826 20 H 5.673245 5.690215 4.984409 5.623211 6.763889 21 H 4.997963 4.961488 4.554954 5.210732 6.088507 22 H 4.425517 3.673411 2.787201 2.932533 3.861709 23 H 5.176283 4.607036 3.438796 3.605089 4.847458 24 H 3.737557 3.914667 3.238168 4.236248 5.495308 25 H 2.609246 2.781235 2.570211 3.717466 4.683907 26 H 1.090268 2.141236 3.356417 4.520290 4.762505 27 H 1.093036 2.162557 3.109531 4.379208 4.834556 28 H 1.089572 2.151142 2.668354 4.039579 4.785598 6 7 8 9 10 6 C 0.000000 7 C 1.385896 0.000000 8 H 2.145332 1.084508 0.000000 9 H 1.082647 2.144851 2.473000 0.000000 10 H 2.145344 3.381062 4.278554 2.472409 0.000000 11 C 3.798971 4.295291 5.379369 4.663662 2.709584 12 H 4.324942 4.812403 5.882437 5.158388 3.193878 13 H 4.013223 4.778750 5.840021 4.699867 2.416947 14 H 4.520498 4.787681 5.847797 5.454360 3.664030 15 O 4.145495 3.656686 4.532930 5.228088 4.518879 16 C 4.942262 4.350428 5.118982 5.997115 5.387290 17 C 5.273249 5.008006 5.866240 6.260882 5.269957 18 C 6.481965 6.110452 6.836889 7.414624 6.602544 19 H 6.969302 6.772676 7.533632 7.838542 6.843072 20 H 7.288314 6.815275 7.521074 8.267882 7.435610 21 H 6.380058 5.875522 6.463737 7.258947 6.803091 22 H 4.517943 4.436510 5.320951 5.434344 4.446592 23 H 5.721806 5.617242 6.561253 6.715061 5.353342 24 H 5.921787 5.254942 5.967020 6.989636 6.341450 25 H 4.798883 3.992723 4.586901 5.798960 5.632646 26 H 4.020058 2.670111 2.473513 4.716513 5.820834 27 H 4.292639 3.019916 3.074217 5.101614 5.905674 28 H 4.535429 3.381125 3.700720 5.477291 5.846047 11 12 13 14 15 11 C 0.000000 12 H 1.092773 0.000000 13 H 1.089961 1.762802 0.000000 14 H 1.089015 1.758514 1.774606 0.000000 15 O 2.828586 3.179066 3.836773 2.511685 0.000000 16 C 3.670181 3.603962 4.755697 3.453030 1.425007 17 C 3.431621 2.917887 4.477462 3.428346 2.456271 18 C 4.906631 4.256104 5.917931 4.908781 3.789254 19 H 5.191298 4.357368 6.105874 5.296412 4.614651 20 H 5.503455 4.929350 6.534131 5.301051 4.090427 21 H 5.466445 4.885986 6.485330 5.573082 4.103976 22 H 3.039722 2.441976 4.008451 3.382785 2.710295 23 H 3.092743 2.512504 4.073855 2.901470 2.686604 24 H 4.386650 4.344261 5.454849 3.928853 2.012087 25 H 4.385147 4.332137 5.444085 4.332677 2.073963 26 H 5.832154 6.371649 6.550625 5.865811 3.818490 27 H 5.577514 5.825088 6.470589 5.663876 3.343051 28 H 5.036791 5.500032 5.914474 4.821780 2.482908 16 17 18 19 20 16 C 0.000000 17 C 1.518694 0.000000 18 C 2.507751 1.525071 0.000000 19 H 3.463077 2.172430 1.089940 0.000000 20 H 2.764612 2.171821 1.092258 1.763153 0.000000 21 H 2.768851 2.170726 1.092044 1.762866 1.764464 22 H 2.141925 1.093866 2.160608 2.509870 3.073817 23 H 2.137965 1.092680 2.165050 2.511856 2.524733 24 H 1.092050 2.157937 2.765082 3.763613 2.572821 25 H 1.095447 2.152814 2.730681 3.738125 3.079603 26 H 4.288331 5.541598 6.385667 7.328445 6.739021 27 H 3.221492 4.345397 4.908274 5.853775 5.291910 28 H 2.863514 4.304703 5.163546 6.175886 5.336779 21 22 23 24 25 21 H 0.000000 22 H 2.513580 0.000000 23 H 3.075662 1.761393 0.000000 24 H 3.133103 3.053603 2.480690 0.000000 25 H 2.538410 2.497119 3.048375 1.768509 0.000000 26 H 6.026298 5.460424 6.238270 4.753100 3.683584 27 H 4.400008 4.317985 5.225605 3.753642 2.318068 28 H 4.998133 4.520530 4.893854 3.103276 2.482654 26 27 28 26 H 0.000000 27 H 1.759277 0.000000 28 H 1.770981 1.765688 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739662 2.568716 -0.416530 2 6 0 -1.177009 1.169323 -0.072864 3 6 0 -0.438548 0.055691 -0.483698 4 6 0 -0.880580 -1.247972 -0.244330 5 6 0 -2.067906 -1.421608 0.459509 6 6 0 -2.797716 -0.332058 0.910617 7 6 0 -2.355517 0.952146 0.634956 8 1 0 -2.940446 1.808095 0.953337 9 1 0 -3.721226 -0.484214 1.454770 10 1 0 -2.424813 -2.428186 0.646632 11 6 0 -0.100680 -2.432732 -0.746291 12 1 0 0.680975 -2.720055 -0.038751 13 1 0 -0.760053 -3.290465 -0.878716 14 1 0 0.384922 -2.207686 -1.694710 15 8 0 0.717982 0.234502 -1.211647 16 6 0 1.846318 0.664790 -0.455106 17 6 0 2.449164 -0.439841 0.395070 18 6 0 3.667214 0.064950 1.161479 19 1 0 4.107285 -0.725544 1.769282 20 1 0 4.437851 0.429058 0.478418 21 1 0 3.397274 0.886955 1.827812 22 1 0 1.691484 -0.806883 1.093457 23 1 0 2.724399 -1.274194 -0.254583 24 1 0 2.571317 1.017601 -1.191635 25 1 0 1.571192 1.513990 0.179850 26 1 0 -1.610184 3.198802 -0.600561 27 1 0 -0.172602 3.025531 0.398633 28 1 0 -0.111693 2.572748 -1.306926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2994163 0.7002972 0.5459746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.1530114761 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.90D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.21D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000403 0.000018 -0.000377 Ang= -0.06 deg. 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(RM062X) = -503.948366453 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0041 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 0.000003144 -0.000007307 0.000009223 2 6 -0.000011620 -0.000011253 0.000001718 3 6 -0.000051166 0.000020422 0.000041290 4 6 0.000007695 -0.000009611 -0.000015448 5 6 -0.000015981 0.000004396 -0.000005317 6 6 0.000013554 0.000007546 0.000012365 7 6 0.000018507 0.000000635 0.000000609 8 1 0.000002284 -0.000006087 0.000004987 9 1 0.000004632 0.000002629 0.000000817 10 1 0.000001710 0.000003227 -0.000001168 11 6 0.000031163 0.000025414 -0.000033613 12 1 -0.000014147 -0.000028223 0.000036661 13 1 -0.000018931 0.000015906 -0.000004774 14 1 0.000002362 0.000016044 0.000005279 15 8 0.000029461 -0.000059524 0.000037038 16 6 0.000012057 0.000081367 -0.000039779 17 6 -0.000007428 -0.000022430 -0.000004819 18 6 -0.000003070 0.000002935 -0.000016426 19 1 -0.000001664 0.000001947 -0.000010399 20 1 -0.000002777 -0.000002926 -0.000005690 21 1 -0.000001176 -0.000003306 -0.000007954 22 1 -0.000001917 0.000013706 -0.000020009 23 1 0.000002036 0.000002328 -0.000002604 24 1 -0.000004928 -0.000007716 -0.000001564 25 1 0.000003047 -0.000015706 0.000011412 26 1 -0.000001036 -0.000005066 0.000007065 27 1 0.000002014 -0.000012384 -0.000003455 28 1 0.000002178 -0.000006963 0.000004555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081367 RMS 0.000018691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000072333 RMS 0.000015213 Search for a local minimum. Step number 15 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.21D-07 DEPred=-4.62D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.72D-02 DXMaxT set to 2.65D-01 ITU= 0 0 1 1 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00233 0.00355 0.00411 0.00792 Eigenvalues --- 0.01519 0.01570 0.02014 0.02136 0.02139 Eigenvalues --- 0.02147 0.02158 0.02174 0.02584 0.03803 Eigenvalues --- 0.04619 0.05082 0.05313 0.05516 0.05553 Eigenvalues --- 0.06043 0.07146 0.07211 0.07276 0.07437 Eigenvalues --- 0.08108 0.11844 0.12125 0.14119 0.15957 Eigenvalues --- 0.15983 0.15996 0.15996 0.15999 0.16001 Eigenvalues --- 0.16006 0.16007 0.16020 0.16074 0.16139 Eigenvalues --- 0.16583 0.22014 0.22100 0.23205 0.23517 Eigenvalues --- 0.24573 0.24878 0.25162 0.27203 0.29827 Eigenvalues --- 0.31315 0.31720 0.32404 0.33896 0.34318 Eigenvalues --- 0.34345 0.34451 0.34470 0.34492 0.34532 Eigenvalues --- 0.34574 0.34585 0.34644 0.34675 0.34682 Eigenvalues --- 0.35089 0.35164 0.35211 0.35424 0.38075 Eigenvalues --- 0.41425 0.42939 0.43061 0.46006 0.46359 Eigenvalues --- 0.47826 0.49958 0.56547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.05531837D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.73196 -2.32015 0.44925 0.11395 0.02499 Iteration 1 RMS(Cart)= 0.00881512 RMS(Int)= 0.00010730 Iteration 2 RMS(Cart)= 0.00011133 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84570 -0.00001 -0.00002 -0.00004 -0.00006 2.84564 R2 2.06031 0.00000 0.00001 -0.00002 -0.00001 2.06030 R3 2.06554 0.00000 0.00002 -0.00001 0.00000 2.06554 R4 2.05899 0.00000 -0.00002 0.00001 -0.00002 2.05898 R5 2.64176 -0.00001 0.00029 0.00001 0.00030 2.64206 R6 2.63009 -0.00002 -0.00020 -0.00007 -0.00027 2.62981 R7 2.64036 -0.00002 -0.00013 -0.00005 -0.00018 2.64018 R8 2.60443 0.00004 -0.00001 0.00009 0.00008 2.60451 R9 2.62888 0.00000 0.00025 0.00000 0.00025 2.62913 R10 2.84331 -0.00001 0.00024 -0.00003 0.00020 2.84351 R11 2.62069 -0.00002 -0.00019 -0.00009 -0.00028 2.62041 R12 2.04893 0.00000 0.00005 -0.00001 0.00004 2.04898 R13 2.61896 -0.00001 0.00022 -0.00001 0.00021 2.61917 R14 2.04591 0.00000 0.00002 -0.00002 0.00000 2.04591 R15 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04941 R16 2.06504 -0.00003 0.00024 -0.00003 0.00022 2.06526 R17 2.05973 -0.00001 0.00009 0.00000 0.00009 2.05982 R18 2.05794 0.00000 -0.00029 -0.00002 -0.00032 2.05762 R19 2.69287 0.00007 -0.00027 0.00020 -0.00007 2.69280 R20 2.86992 -0.00002 0.00008 -0.00005 0.00003 2.86994 R21 2.06368 0.00000 -0.00001 0.00001 0.00001 2.06368 R22 2.07010 -0.00001 0.00018 -0.00007 0.00011 2.07021 R23 2.88197 0.00000 -0.00004 0.00002 -0.00001 2.88195 R24 2.06711 -0.00001 -0.00005 -0.00002 -0.00006 2.06704 R25 2.06487 0.00000 0.00003 -0.00001 0.00002 2.06489 R26 2.05969 0.00000 0.00001 0.00000 0.00001 2.05970 R27 2.06407 0.00000 0.00000 -0.00001 -0.00001 2.06406 R28 2.06366 0.00000 0.00002 -0.00001 0.00001 2.06367 A1 1.92163 0.00000 0.00013 0.00001 0.00015 1.92178 A2 1.94857 0.00001 -0.00019 0.00004 -0.00015 1.94842 A3 1.93620 0.00000 -0.00008 -0.00002 -0.00009 1.93610 A4 1.87400 0.00000 0.00006 -0.00003 0.00003 1.87404 A5 1.89664 0.00000 0.00009 0.00006 0.00015 1.89679 A6 1.88483 0.00000 -0.00001 -0.00007 -0.00008 1.88475 A7 2.11741 0.00000 -0.00041 -0.00001 -0.00042 2.11699 A8 2.10249 0.00000 0.00024 0.00002 0.00026 2.10274 A9 2.06286 0.00000 0.00019 -0.00001 0.00018 2.06304 A10 2.12446 0.00000 -0.00006 -0.00001 -0.00007 2.12439 A11 2.08880 -0.00002 -0.00085 -0.00002 -0.00086 2.08794 A12 2.06806 0.00002 0.00094 0.00003 0.00097 2.06903 A13 2.06366 -0.00001 -0.00013 0.00000 -0.00012 2.06353 A14 2.11012 0.00003 0.00108 0.00010 0.00118 2.11130 A15 2.10936 -0.00003 -0.00094 -0.00011 -0.00105 2.10831 A16 2.11258 0.00001 0.00017 0.00000 0.00018 2.11276 A17 2.07617 0.00000 -0.00018 -0.00001 -0.00019 2.07599 A18 2.09440 0.00000 0.00001 0.00000 0.00001 2.09441 A19 2.08908 0.00000 -0.00002 0.00000 -0.00002 2.08906 A20 2.09668 0.00000 -0.00003 0.00001 -0.00001 2.09666 A21 2.09714 0.00000 0.00005 -0.00001 0.00004 2.09717 A22 2.11289 0.00000 -0.00013 0.00002 -0.00011 2.11277 A23 2.07470 0.00000 0.00008 0.00000 0.00008 2.07478 A24 2.09538 0.00000 0.00006 -0.00003 0.00003 2.09541 A25 1.94099 0.00003 -0.00035 0.00005 -0.00029 1.94069 A26 1.92475 -0.00004 -0.00021 -0.00012 -0.00033 1.92442 A27 1.93794 0.00001 0.00017 0.00006 0.00023 1.93818 A28 1.88018 -0.00002 -0.00038 -0.00009 -0.00047 1.87971 A29 1.87471 0.00000 0.00090 0.00010 0.00100 1.87572 A30 1.90346 0.00001 -0.00012 0.00000 -0.00012 1.90334 A31 2.00779 0.00004 -0.00048 0.00018 -0.00030 2.00749 A32 1.97348 0.00004 -0.00003 0.00004 0.00001 1.97348 A33 1.83917 -0.00002 -0.00005 0.00008 0.00003 1.83920 A34 1.92084 -0.00002 -0.00005 -0.00006 -0.00011 1.92073 A35 1.92732 0.00000 0.00001 0.00000 0.00001 1.92733 A36 1.91672 -0.00001 0.00016 -0.00007 0.00009 1.91681 A37 1.88307 0.00000 -0.00005 0.00002 -0.00003 1.88303 A38 1.93651 -0.00001 -0.00003 -0.00004 -0.00007 1.93644 A39 1.90342 0.00001 0.00005 0.00006 0.00011 1.90353 A40 1.89922 0.00001 -0.00002 -0.00001 -0.00003 1.89919 A41 1.92136 0.00000 -0.00002 -0.00005 -0.00007 1.92130 A42 1.92874 0.00000 0.00022 0.00000 0.00022 1.92895 A43 1.87324 0.00000 -0.00021 0.00005 -0.00016 1.87308 A44 1.94191 0.00000 0.00002 0.00002 0.00004 1.94195 A45 1.93861 0.00000 0.00001 -0.00002 -0.00001 1.93860 A46 1.93730 0.00000 -0.00002 0.00000 -0.00003 1.93728 A47 1.88140 0.00000 0.00000 0.00000 0.00001 1.88141 A48 1.88122 0.00000 -0.00001 0.00000 -0.00001 1.88121 A49 1.88080 0.00000 -0.00001 0.00001 0.00000 1.88080 D1 2.52367 0.00000 0.00051 0.00189 0.00240 2.52607 D2 -0.58618 0.00000 -0.00017 0.00197 0.00180 -0.58438 D3 -1.67973 0.00000 0.00055 0.00189 0.00244 -1.67729 D4 1.49361 0.00000 -0.00013 0.00197 0.00184 1.49545 D5 0.42352 0.00000 0.00035 0.00181 0.00217 0.42569 D6 -2.68633 0.00000 -0.00032 0.00190 0.00157 -2.68476 D7 -3.06855 0.00001 -0.00142 0.00018 -0.00124 -3.06980 D8 0.00649 -0.00001 -0.00086 0.00019 -0.00067 0.00582 D9 0.04199 0.00001 -0.00076 0.00010 -0.00066 0.04133 D10 3.11704 -0.00001 -0.00019 0.00011 -0.00008 3.11696 D11 3.09535 -0.00001 0.00099 -0.00025 0.00074 3.09609 D12 -0.02379 0.00000 0.00075 -0.00002 0.00074 -0.02305 D13 -0.01547 -0.00001 0.00034 -0.00017 0.00017 -0.01530 D14 -3.13461 0.00000 0.00011 0.00006 0.00017 -3.13444 D15 -0.03560 -0.00001 0.00071 -0.00004 0.00067 -0.03493 D16 3.09542 -0.00002 0.00151 -0.00019 0.00132 3.09674 D17 -3.11141 0.00002 0.00022 -0.00005 0.00017 -3.11124 D18 0.01961 0.00001 0.00101 -0.00020 0.00081 0.02042 D19 1.32983 -0.00005 0.00443 -0.00006 0.00438 1.33421 D20 -1.87616 -0.00007 0.00495 -0.00005 0.00489 -1.87127 D21 0.00246 0.00000 -0.00024 0.00004 -0.00020 0.00227 D22 3.13526 0.00000 -0.00012 -0.00010 -0.00022 3.13504 D23 -3.12857 0.00001 -0.00104 0.00019 -0.00085 -3.12942 D24 0.00423 0.00001 -0.00093 0.00005 -0.00088 0.00336 D25 1.50092 0.00004 0.02835 0.00103 0.02938 1.53030 D26 -2.69756 0.00001 0.02751 0.00087 0.02838 -2.66918 D27 -0.58561 0.00001 0.02733 0.00082 0.02815 -0.55746 D28 -1.65152 0.00003 0.02917 0.00088 0.03004 -1.62147 D29 0.43319 0.00000 0.02833 0.00072 0.02904 0.46224 D30 2.54514 0.00000 0.02815 0.00067 0.02882 2.57395 D31 0.02311 0.00001 -0.00016 -0.00011 -0.00027 0.02284 D32 3.13881 0.00000 -0.00002 -0.00010 -0.00012 3.13869 D33 -3.10961 0.00001 -0.00027 0.00003 -0.00024 -3.10985 D34 0.00610 0.00000 -0.00014 0.00004 -0.00009 0.00600 D35 -0.01640 0.00000 0.00011 0.00018 0.00028 -0.01612 D36 3.10247 -0.00001 0.00035 -0.00006 0.00029 3.10276 D37 -3.13210 0.00000 -0.00003 0.00017 0.00013 -3.13196 D38 -0.01323 0.00000 0.00021 -0.00007 0.00014 -0.01309 D39 1.30022 0.00000 -0.00239 -0.00032 -0.00271 1.29751 D40 -2.87630 0.00001 -0.00243 -0.00024 -0.00267 -2.87898 D41 -0.85036 0.00000 -0.00255 -0.00020 -0.00275 -0.85311 D42 3.12204 0.00000 -0.00308 0.00003 -0.00305 3.11899 D43 -1.04190 -0.00001 -0.00309 -0.00002 -0.00311 -1.04501 D44 0.99638 0.00000 -0.00332 0.00007 -0.00326 0.99312 D45 1.06626 0.00000 -0.00300 -0.00010 -0.00310 1.06315 D46 -3.09768 -0.00001 -0.00300 -0.00015 -0.00316 -3.10084 D47 -1.05941 0.00000 -0.00324 -0.00006 -0.00331 -1.06272 D48 -1.00829 0.00000 -0.00304 -0.00008 -0.00312 -1.01141 D49 1.11096 -0.00001 -0.00305 -0.00013 -0.00318 1.10778 D50 -3.13395 0.00000 -0.00329 -0.00004 -0.00333 -3.13728 D51 -3.13611 0.00000 -0.00056 0.00008 -0.00047 -3.13659 D52 -1.04007 0.00000 -0.00053 0.00008 -0.00045 -1.04052 D53 1.05213 0.00000 -0.00055 0.00007 -0.00047 1.05166 D54 1.03840 0.00000 -0.00060 0.00007 -0.00052 1.03787 D55 3.13444 0.00000 -0.00057 0.00008 -0.00050 3.13394 D56 -1.05654 0.00000 -0.00059 0.00006 -0.00052 -1.05707 D57 -1.02780 0.00000 -0.00046 0.00004 -0.00041 -1.02821 D58 1.06824 0.00000 -0.00043 0.00005 -0.00039 1.06785 D59 -3.12274 0.00000 -0.00045 0.00003 -0.00041 -3.12315 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.058019 0.001800 NO RMS Displacement 0.008817 0.001200 NO Predicted change in Energy=-1.007741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025254 -0.018677 0.003030 2 6 0 -0.025410 -0.031304 1.508828 3 6 0 1.168538 0.002866 2.235500 4 6 0 1.183185 -0.093625 3.629211 5 6 0 -0.034825 -0.183970 4.295497 6 6 0 -1.233436 -0.181395 3.598253 7 6 0 -1.222304 -0.114946 2.213885 8 1 0 -2.154614 -0.148930 1.660906 9 1 0 -2.172634 -0.255119 4.131732 10 1 0 -0.036737 -0.265539 5.376696 11 6 0 2.481018 -0.112619 4.390434 12 1 0 2.816107 0.900742 4.625418 13 1 0 2.358540 -0.647856 5.332048 14 1 0 3.268148 -0.590749 3.809567 15 8 0 2.372242 0.056044 1.566293 16 6 0 2.705504 1.331745 1.025869 17 6 0 3.146062 2.329261 2.082916 18 6 0 3.520780 3.665052 1.449614 19 1 0 3.842670 4.383472 2.203430 20 1 0 4.336388 3.544943 0.733113 21 1 0 2.671011 4.097959 0.917583 22 1 0 2.334180 2.469328 2.802428 23 1 0 3.995952 1.912230 2.628575 24 1 0 3.515567 1.143751 0.318029 25 1 0 1.855549 1.735737 0.465065 26 1 0 -0.840719 -0.634474 -0.377086 27 1 0 -0.167190 0.990725 -0.391550 28 1 0 0.915268 -0.404168 -0.389352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505850 0.000000 3 C 2.531704 1.398118 0.000000 4 C 3.822974 2.441436 1.397124 0.000000 5 C 4.295659 2.790864 2.393027 1.391276 0.000000 6 C 3.796289 2.418171 2.767766 2.418413 1.386660 7 C 2.515963 1.391638 2.393840 2.791054 2.397495 8 H 2.701793 2.137866 3.375876 3.875330 3.381686 9 H 4.659756 3.397101 3.850414 3.397077 2.145253 10 H 5.379345 3.874971 3.375180 2.138099 1.084273 11 C 5.053666 3.820006 2.525803 1.504723 2.518644 12 H 5.503193 4.319266 3.038482 2.155836 3.068104 13 H 5.871692 4.547567 3.380555 2.142028 2.649117 14 H 5.065914 4.056341 2.690432 2.150983 3.363217 15 O 2.863103 2.399930 1.378248 2.385767 3.646935 16 C 3.213546 3.090152 2.364612 3.335644 4.527390 17 C 4.460492 3.995007 3.057123 3.480559 4.618429 18 C 5.313833 5.122696 4.422925 4.933827 5.962914 19 H 6.259514 5.910563 5.132419 5.399084 6.346120 20 H 5.679466 5.693554 4.983849 5.618652 6.760390 21 H 5.005291 4.966998 4.556766 5.209215 6.088248 22 H 4.426480 3.673449 2.786317 2.928667 3.857645 23 H 5.176098 4.604619 3.434305 3.596718 4.839406 24 H 3.740038 3.916283 3.238342 4.234977 5.494395 25 H 2.613210 2.783861 2.570850 3.716243 4.683055 26 H 1.090265 2.141311 3.356921 4.520965 4.762925 27 H 1.093038 2.162424 3.108283 4.377881 4.833822 28 H 1.089564 2.151043 2.668270 4.039438 4.785287 6 7 8 9 10 6 C 0.000000 7 C 1.386007 0.000000 8 H 2.145445 1.084501 0.000000 9 H 1.082649 2.144974 2.473173 0.000000 10 H 2.145234 3.381068 4.278562 2.472266 0.000000 11 C 3.798612 4.295575 5.379658 4.663015 2.708355 12 H 4.315656 4.812055 5.882024 5.144636 3.172278 13 H 4.015710 4.778009 5.839072 4.703885 2.426007 14 H 4.525095 4.789232 5.849640 5.460636 3.672046 15 O 4.145619 3.656415 4.532481 5.228212 4.519487 16 C 4.941862 4.351088 5.120196 5.996728 5.385248 17 C 5.270640 5.007387 5.866574 6.258211 5.264236 18 C 6.481850 6.113047 6.841140 7.414611 6.597533 19 H 6.967811 6.774204 7.536870 7.837012 6.836133 20 H 7.288179 6.818103 7.525862 8.267917 7.430131 21 H 6.383069 5.881060 6.471109 7.262296 6.801154 22 H 4.515258 4.435474 5.320490 5.431485 4.441576 23 H 5.715772 5.613520 6.558523 6.708825 5.343915 24 H 5.921901 5.256045 5.968693 6.989764 6.339959 25 H 4.799385 3.994569 4.589489 5.799502 5.631161 26 H 4.020302 2.669952 2.472950 4.716710 5.821384 27 H 4.292933 3.020606 3.075913 5.102354 5.904902 28 H 4.535146 3.380784 3.700388 5.477002 5.845754 11 12 13 14 15 11 C 0.000000 12 H 1.092887 0.000000 13 H 1.090007 1.762626 0.000000 14 H 1.088848 1.759119 1.774429 0.000000 15 O 2.831264 3.204493 3.831002 2.500653 0.000000 16 C 3.668362 3.626947 4.752092 3.429508 1.424968 17 C 3.424865 2.934937 4.476637 3.394508 2.456260 18 C 4.899013 4.268923 5.918215 4.872888 3.789154 19 H 5.181883 4.364546 6.107795 5.258576 4.614622 20 H 5.495103 4.945006 6.530058 5.263996 4.089557 21 H 5.461296 4.898090 6.489060 5.541130 4.104529 22 H 3.034761 2.452755 4.014525 3.354206 2.711719 23 H 3.082075 2.530321 4.067423 2.861703 2.685201 24 H 4.385572 4.370572 5.448757 3.906474 2.012079 25 H 4.383624 4.350681 5.442614 4.312037 2.073895 26 H 5.833997 6.383910 6.544436 5.866239 3.817938 27 H 5.576535 5.837647 6.467134 5.652609 3.339983 28 H 5.038147 5.519411 5.905661 4.816822 2.481756 16 17 18 19 20 16 C 0.000000 17 C 1.518709 0.000000 18 C 2.507699 1.525065 0.000000 19 H 3.463067 2.172457 1.089944 0.000000 20 H 2.764730 2.171802 1.092253 1.763156 0.000000 21 H 2.768547 2.170706 1.092050 1.762869 1.764464 22 H 2.141994 1.093833 2.160528 2.509639 3.073735 23 H 2.137963 1.092690 2.165208 2.512226 2.524762 24 H 1.092054 2.157960 2.763597 3.762648 2.571335 25 H 1.095506 2.152937 2.732140 3.739126 3.082148 26 H 4.290687 5.543443 6.391043 7.333006 6.745554 27 H 3.221450 4.346527 4.913556 5.858637 5.298218 28 H 2.867262 4.308153 5.170014 6.181723 5.344106 21 22 23 24 25 21 H 0.000000 22 H 2.513669 0.000000 23 H 3.075772 1.761270 0.000000 24 H 3.130508 3.053698 2.481925 0.000000 25 H 2.539654 2.496099 3.048484 1.768538 0.000000 26 H 6.033601 5.461033 6.238036 4.756312 3.687408 27 H 4.407280 4.317941 5.225139 3.753614 2.319548 28 H 5.005982 4.523024 4.895324 3.107732 2.488644 26 27 28 26 H 0.000000 27 H 1.759296 0.000000 28 H 1.771068 1.765629 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747378 2.569088 -0.412295 2 6 0 -1.181003 1.167867 -0.071514 3 6 0 -0.438557 0.057315 -0.484044 4 6 0 -0.875936 -1.248118 -0.246345 5 6 0 -2.063069 -1.426689 0.456846 6 6 0 -2.796878 -0.340463 0.909019 7 6 0 -2.358926 0.945766 0.635469 8 1 0 -2.946862 1.799241 0.954928 9 1 0 -3.720125 -0.496644 1.452481 10 1 0 -2.416468 -2.434805 0.642476 11 6 0 -0.092240 -2.430682 -0.747895 12 1 0 0.670063 -2.734383 -0.026049 13 1 0 -0.754259 -3.281596 -0.908497 14 1 0 0.416722 -2.195174 -1.681214 15 8 0 0.717435 0.242461 -1.211349 16 6 0 1.844972 0.670407 -0.452365 17 6 0 2.447665 -0.437122 0.394167 18 6 0 3.667450 0.064301 1.160014 19 1 0 4.107209 -0.728072 1.765601 20 1 0 4.437690 0.428738 0.476689 21 1 0 3.399554 0.885305 1.828412 22 1 0 1.690660 -0.804987 1.092801 23 1 0 2.720696 -1.270266 -0.257981 24 1 0 2.570389 1.026317 -1.186996 25 1 0 1.568870 1.517184 0.185498 26 1 0 -1.619511 3.197741 -0.593563 27 1 0 -0.180208 3.025030 0.403283 28 1 0 -0.120497 2.576664 -1.303424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2997374 0.7005777 0.5459838 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.1918049802 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.93D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.22D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001139 0.000121 -0.000980 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -503.948367357 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0041 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 -0.000002151 -0.000005442 0.000006044 2 6 0.000004516 -0.000003767 0.000001985 3 6 -0.000039443 0.000025420 0.000019101 4 6 0.000015505 0.000000905 -0.000018114 5 6 -0.000014907 -0.000001578 0.000000856 6 6 0.000009805 0.000007001 0.000012699 7 6 0.000009787 -0.000013805 0.000001207 8 1 0.000001267 -0.000003542 0.000005476 9 1 0.000001766 0.000005366 -0.000000797 10 1 0.000001640 0.000006901 0.000000475 11 6 0.000006599 0.000013472 -0.000011054 12 1 0.000000473 0.000004967 -0.000001283 13 1 -0.000002073 0.000015501 0.000008633 14 1 -0.000000603 0.000003348 0.000009224 15 8 0.000019579 -0.000060381 0.000027110 16 6 -0.000000319 0.000095774 -0.000039818 17 6 -0.000010257 -0.000037837 0.000008650 18 6 0.000002173 0.000008581 -0.000014503 19 1 -0.000003325 0.000000152 -0.000011141 20 1 -0.000002694 -0.000001902 -0.000006628 21 1 -0.000001089 -0.000004040 -0.000007743 22 1 0.000000761 0.000002789 -0.000007544 23 1 -0.000000458 0.000005999 -0.000005613 24 1 -0.000006530 -0.000020851 0.000010651 25 1 0.000003901 -0.000020486 0.000007329 26 1 0.000000137 -0.000003354 0.000006989 27 1 0.000002696 -0.000013002 -0.000006137 28 1 0.000003243 -0.000006190 0.000003948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095774 RMS 0.000016981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000038737 RMS 0.000007682 Search for a local minimum. Step number 16 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.03D-07 DEPred=-1.01D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 4.4611D-01 2.1710D-01 Trust test= 8.96D-01 RLast= 7.24D-02 DXMaxT set to 2.65D-01 ITU= 1 0 0 1 1 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00206 0.00368 0.00412 0.00811 Eigenvalues --- 0.01518 0.01560 0.01990 0.02136 0.02141 Eigenvalues --- 0.02147 0.02158 0.02173 0.02561 0.03806 Eigenvalues --- 0.04714 0.05074 0.05319 0.05519 0.05554 Eigenvalues --- 0.06081 0.07102 0.07203 0.07271 0.07434 Eigenvalues --- 0.08097 0.11817 0.12102 0.14095 0.15860 Eigenvalues --- 0.15979 0.15989 0.15995 0.15996 0.15999 Eigenvalues --- 0.16002 0.16006 0.16011 0.16064 0.16144 Eigenvalues --- 0.16567 0.21791 0.22061 0.22739 0.23494 Eigenvalues --- 0.24488 0.24847 0.25121 0.26740 0.29790 Eigenvalues --- 0.31288 0.31704 0.32357 0.33829 0.34310 Eigenvalues --- 0.34341 0.34449 0.34463 0.34499 0.34523 Eigenvalues --- 0.34572 0.34582 0.34645 0.34673 0.34691 Eigenvalues --- 0.34983 0.35158 0.35163 0.35377 0.38214 Eigenvalues --- 0.39305 0.42743 0.43088 0.45988 0.46262 Eigenvalues --- 0.47784 0.48487 0.53000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.72611196D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83431 0.15838 0.00630 -0.08472 0.08573 Iteration 1 RMS(Cart)= 0.00231576 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84564 0.00000 0.00001 -0.00001 0.00000 2.84565 R2 2.06030 0.00000 0.00000 -0.00001 0.00000 2.06030 R3 2.06554 0.00000 0.00000 0.00000 -0.00001 2.06554 R4 2.05898 0.00000 0.00000 0.00001 0.00002 2.05899 R5 2.64206 -0.00001 -0.00008 -0.00001 -0.00009 2.64197 R6 2.62981 -0.00001 0.00006 -0.00002 0.00005 2.62986 R7 2.64018 -0.00003 0.00003 -0.00005 -0.00002 2.64016 R8 2.60451 0.00001 0.00000 0.00002 0.00002 2.60453 R9 2.62913 0.00000 -0.00007 0.00002 -0.00005 2.62908 R10 2.84351 0.00000 -0.00006 0.00000 -0.00006 2.84345 R11 2.62041 -0.00001 0.00007 -0.00002 0.00005 2.62045 R12 2.04898 0.00000 -0.00001 0.00000 -0.00001 2.04896 R13 2.61917 0.00000 -0.00006 0.00002 -0.00004 2.61913 R14 2.04591 0.00000 0.00000 0.00000 -0.00001 2.04590 R15 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R16 2.06526 0.00000 -0.00007 -0.00001 -0.00008 2.06518 R17 2.05982 0.00000 -0.00002 0.00001 -0.00002 2.05980 R18 2.05762 0.00000 0.00009 -0.00001 0.00008 2.05770 R19 2.69280 0.00004 0.00006 0.00008 0.00014 2.69294 R20 2.86994 -0.00002 -0.00002 -0.00004 -0.00005 2.86989 R21 2.06368 -0.00001 0.00000 -0.00002 -0.00002 2.06366 R22 2.07021 -0.00001 -0.00004 -0.00003 -0.00007 2.07014 R23 2.88195 0.00001 0.00000 0.00002 0.00002 2.88197 R24 2.06704 0.00000 0.00002 -0.00001 0.00001 2.06705 R25 2.06489 0.00000 -0.00001 0.00000 -0.00001 2.06488 R26 2.05970 0.00000 0.00000 0.00000 0.00000 2.05969 R27 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R28 2.06367 0.00000 0.00000 0.00000 0.00000 2.06367 A1 1.92178 0.00000 -0.00005 -0.00001 -0.00006 1.92172 A2 1.94842 0.00001 0.00005 0.00007 0.00012 1.94854 A3 1.93610 0.00000 0.00002 -0.00003 0.00000 1.93610 A4 1.87404 0.00000 -0.00001 -0.00002 -0.00003 1.87400 A5 1.89679 0.00000 -0.00005 0.00004 -0.00001 1.89678 A6 1.88475 0.00000 0.00003 -0.00005 -0.00002 1.88472 A7 2.11699 0.00000 0.00012 -0.00002 0.00010 2.11709 A8 2.10274 0.00001 -0.00007 0.00005 -0.00002 2.10272 A9 2.06304 -0.00001 -0.00005 -0.00003 -0.00008 2.06296 A10 2.12439 0.00001 0.00002 0.00004 0.00006 2.12445 A11 2.08794 0.00001 0.00024 0.00000 0.00024 2.08818 A12 2.06903 -0.00002 -0.00027 -0.00006 -0.00033 2.06870 A13 2.06353 0.00000 0.00003 -0.00001 0.00002 2.06355 A14 2.11130 0.00000 -0.00031 0.00001 -0.00030 2.11100 A15 2.10831 0.00001 0.00028 0.00001 0.00028 2.10859 A16 2.11276 0.00000 -0.00005 -0.00001 -0.00005 2.11270 A17 2.07599 0.00000 0.00005 0.00000 0.00004 2.07603 A18 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442 A19 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A20 2.09666 0.00000 0.00001 0.00001 0.00002 2.09668 A21 2.09717 0.00000 -0.00001 -0.00001 -0.00002 2.09715 A22 2.11277 0.00000 0.00003 0.00001 0.00004 2.11281 A23 2.07478 0.00000 -0.00002 0.00001 -0.00002 2.07477 A24 2.09541 0.00000 -0.00001 -0.00001 -0.00002 2.09539 A25 1.94069 0.00000 0.00010 0.00003 0.00013 1.94082 A26 1.92442 0.00000 0.00005 -0.00005 0.00000 1.92442 A27 1.93818 0.00000 -0.00004 0.00003 -0.00001 1.93817 A28 1.87971 0.00000 0.00011 -0.00004 0.00007 1.87977 A29 1.87572 0.00000 -0.00026 0.00003 -0.00023 1.87549 A30 1.90334 0.00000 0.00003 0.00001 0.00004 1.90338 A31 2.00749 -0.00004 0.00007 -0.00011 -0.00004 2.00745 A32 1.97348 -0.00003 -0.00002 -0.00010 -0.00013 1.97336 A33 1.83920 0.00000 0.00001 -0.00010 -0.00009 1.83910 A34 1.92073 0.00000 0.00002 -0.00002 0.00000 1.92073 A35 1.92733 0.00001 0.00001 0.00007 0.00008 1.92741 A36 1.91681 0.00002 -0.00002 0.00009 0.00007 1.91688 A37 1.88303 0.00000 0.00001 0.00007 0.00008 1.88311 A38 1.93644 0.00000 0.00002 -0.00002 0.00000 1.93644 A39 1.90353 0.00000 -0.00004 -0.00001 -0.00005 1.90348 A40 1.89919 0.00000 0.00001 0.00002 0.00002 1.89921 A41 1.92130 0.00000 0.00002 -0.00001 0.00001 1.92131 A42 1.92895 0.00000 -0.00005 0.00000 -0.00006 1.92890 A43 1.87308 0.00000 0.00005 0.00002 0.00007 1.87314 A44 1.94195 0.00000 -0.00001 0.00000 -0.00001 1.94194 A45 1.93860 0.00000 0.00000 0.00000 0.00000 1.93860 A46 1.93728 0.00000 0.00001 0.00000 0.00001 1.93728 A47 1.88141 0.00000 0.00000 0.00000 0.00000 1.88140 A48 1.88121 0.00000 0.00000 0.00000 0.00000 1.88122 A49 1.88080 0.00000 0.00000 0.00001 0.00001 1.88081 D1 2.52607 0.00000 -0.00067 0.00057 -0.00010 2.52597 D2 -0.58438 0.00000 -0.00049 0.00062 0.00013 -0.58425 D3 -1.67729 0.00000 -0.00068 0.00058 -0.00010 -1.67739 D4 1.49545 0.00000 -0.00050 0.00063 0.00013 1.49558 D5 0.42569 0.00000 -0.00059 0.00054 -0.00005 0.42564 D6 -2.68476 0.00000 -0.00041 0.00059 0.00018 -2.68458 D7 -3.06980 0.00000 0.00042 0.00004 0.00045 -3.06934 D8 0.00582 0.00000 0.00024 -0.00024 0.00000 0.00582 D9 0.04133 0.00000 0.00024 -0.00001 0.00023 0.04157 D10 3.11696 0.00000 0.00006 -0.00029 -0.00023 3.11673 D11 3.09609 0.00000 -0.00026 0.00003 -0.00023 3.09586 D12 -0.02305 0.00000 -0.00023 -0.00004 -0.00027 -0.02332 D13 -0.01530 0.00000 -0.00008 0.00008 -0.00001 -0.01531 D14 -3.13444 0.00000 -0.00005 0.00000 -0.00005 -3.13449 D15 -0.03493 0.00000 -0.00022 -0.00002 -0.00025 -0.03518 D16 3.09674 0.00000 -0.00042 -0.00001 -0.00043 3.09631 D17 -3.11124 0.00000 -0.00007 0.00025 0.00018 -3.11106 D18 0.02042 0.00000 -0.00026 0.00027 0.00000 0.02043 D19 1.33421 0.00001 -0.00135 0.00017 -0.00118 1.33303 D20 -1.87127 0.00001 -0.00151 -0.00010 -0.00161 -1.87288 D21 0.00227 0.00000 0.00006 -0.00002 0.00004 0.00231 D22 3.13504 0.00000 0.00006 -0.00001 0.00005 3.13509 D23 -3.12942 0.00000 0.00025 -0.00003 0.00022 -3.12920 D24 0.00336 0.00000 0.00025 -0.00002 0.00023 0.00359 D25 1.53030 0.00000 -0.00790 0.00010 -0.00780 1.52251 D26 -2.66918 -0.00001 -0.00766 0.00003 -0.00763 -2.67680 D27 -0.55746 -0.00001 -0.00761 0.00002 -0.00759 -0.56504 D28 -1.62147 0.00000 -0.00810 0.00011 -0.00798 -1.62945 D29 0.46224 -0.00001 -0.00786 0.00005 -0.00781 0.45442 D30 2.57395 0.00000 -0.00781 0.00004 -0.00777 2.56618 D31 0.02284 0.00000 0.00009 0.00008 0.00017 0.02301 D32 3.13869 0.00000 0.00004 0.00003 0.00007 3.13876 D33 -3.10985 0.00000 0.00009 0.00008 0.00017 -3.10968 D34 0.00600 0.00000 0.00004 0.00002 0.00006 0.00607 D35 -0.01612 0.00000 -0.00008 -0.00012 -0.00019 -0.01631 D36 3.10276 0.00000 -0.00011 -0.00004 -0.00015 3.10261 D37 -3.13196 0.00000 -0.00003 -0.00006 -0.00009 -3.13205 D38 -0.01309 0.00000 -0.00006 0.00001 -0.00005 -0.01313 D39 1.29751 0.00000 0.00105 0.00012 0.00117 1.29868 D40 -2.87898 0.00000 0.00105 0.00008 0.00113 -2.87784 D41 -0.85311 0.00000 0.00108 0.00010 0.00118 -0.85193 D42 3.11899 0.00000 0.00070 -0.00012 0.00058 3.11957 D43 -1.04501 0.00000 0.00071 -0.00014 0.00056 -1.04445 D44 0.99312 0.00000 0.00075 -0.00012 0.00063 0.99375 D45 1.06315 0.00001 0.00070 0.00002 0.00072 1.06388 D46 -3.10084 0.00001 0.00071 0.00000 0.00071 -3.10013 D47 -1.06272 0.00001 0.00075 0.00003 0.00078 -1.06194 D48 -1.01141 -0.00001 0.00069 -0.00016 0.00053 -1.01088 D49 1.10778 -0.00001 0.00070 -0.00018 0.00052 1.10830 D50 -3.13728 -0.00001 0.00074 -0.00015 0.00059 -3.13669 D51 -3.13659 0.00000 0.00011 0.00000 0.00011 -3.13648 D52 -1.04052 0.00000 0.00010 0.00000 0.00010 -1.04042 D53 1.05166 0.00000 0.00011 0.00000 0.00011 1.05177 D54 1.03787 0.00000 0.00014 0.00002 0.00016 1.03804 D55 3.13394 0.00000 0.00013 0.00002 0.00015 3.13409 D56 -1.05707 0.00000 0.00014 0.00003 0.00017 -1.05690 D57 -1.02821 0.00000 0.00010 0.00001 0.00010 -1.02811 D58 1.06785 0.00000 0.00009 0.00000 0.00009 1.06795 D59 -3.12315 0.00000 0.00009 0.00001 0.00011 -3.12305 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.015043 0.001800 NO RMS Displacement 0.002316 0.001200 NO Predicted change in Energy=-1.117816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024616 -0.017844 0.003223 2 6 0 -0.025087 -0.030796 1.509019 3 6 0 1.168597 0.003143 2.236043 4 6 0 1.182936 -0.094185 3.629689 5 6 0 -0.035191 -0.184848 4.295664 6 6 0 -1.233646 -0.181820 3.598105 7 6 0 -1.222153 -0.114799 2.213789 8 1 0 -2.154333 -0.148568 1.660577 9 1 0 -2.172992 -0.255732 4.131288 10 1 0 -0.037375 -0.267022 5.376809 11 6 0 2.480808 -0.113917 4.390759 12 1 0 2.820265 0.899370 4.619516 13 1 0 2.356343 -0.642997 5.335575 14 1 0 3.265893 -0.598709 3.812573 15 8 0 2.372679 0.056398 1.567502 16 6 0 2.705580 1.331923 1.026241 17 6 0 3.146494 2.329872 2.082691 18 6 0 3.520052 3.665714 1.448786 19 1 0 3.842301 4.384413 2.202181 20 1 0 4.335075 3.545830 0.731583 21 1 0 2.669616 4.098146 0.917440 22 1 0 2.335084 2.469681 2.802793 23 1 0 3.997060 1.913424 2.627736 24 1 0 3.515348 1.143556 0.318178 25 1 0 1.855350 1.735531 0.465649 26 1 0 -0.839991 -0.633606 -0.377136 27 1 0 -0.166504 0.991587 -0.391293 28 1 0 0.915994 -0.403262 -0.389044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505852 0.000000 3 C 2.531735 1.398069 0.000000 4 C 3.822992 2.441430 1.397115 0.000000 5 C 4.295702 2.790919 2.393008 1.391250 0.000000 6 C 3.796290 2.418202 2.767705 2.418376 1.386684 7 C 2.515969 1.391663 2.393761 2.790995 2.397497 8 H 2.701778 2.137879 3.375802 3.875271 3.381681 9 H 4.659725 3.397115 3.850350 3.397051 2.145283 10 H 5.379376 3.875016 3.375169 2.138097 1.084265 11 C 5.053400 3.819796 2.525550 1.504689 2.518794 12 H 5.499527 4.316993 3.035156 2.155865 3.071488 13 H 5.873139 4.548465 3.381617 2.141991 2.647782 14 H 5.067150 4.057023 2.691900 2.150977 3.361817 15 O 2.863478 2.400063 1.378258 2.385536 3.646767 16 C 3.212851 3.089761 2.364655 3.336191 4.527864 17 C 4.460033 3.995094 3.057656 3.482071 4.619977 18 C 5.312525 5.122092 4.423069 4.935108 5.964168 19 H 6.258460 5.910265 5.132773 5.400726 6.347894 20 H 5.677780 5.692774 4.984036 5.620028 6.761647 21 H 5.003604 4.965839 4.556405 5.209814 6.088713 22 H 4.426461 3.673778 2.786702 2.929951 3.859196 23 H 5.176074 4.605343 3.435520 3.599124 4.841877 24 H 3.738903 3.915595 3.238208 4.235358 5.494669 25 H 2.611979 2.782908 2.570426 3.716336 4.683057 26 H 1.090263 2.141268 3.356870 4.520825 4.762788 27 H 1.093034 2.162510 3.108442 4.378149 4.834130 28 H 1.089572 2.151048 2.668343 4.039432 4.785285 6 7 8 9 10 6 C 0.000000 7 C 1.385984 0.000000 8 H 2.145410 1.084501 0.000000 9 H 1.082645 2.144938 2.473105 0.000000 10 H 2.145253 3.381059 4.278542 2.472308 0.000000 11 C 3.798694 4.295477 5.379556 4.663185 2.708686 12 H 4.318152 4.812193 5.882186 5.148324 3.178060 13 H 4.014910 4.778093 5.839201 4.702676 2.423416 14 H 4.523897 4.788824 5.849151 5.459001 3.669936 15 O 4.145560 3.656476 4.532605 5.228150 4.519268 16 C 4.942003 4.350904 5.119862 5.996869 5.385895 17 C 5.271688 5.007862 5.866823 6.259316 5.266127 18 C 6.482340 6.112775 6.840486 7.415140 6.599323 19 H 6.968810 6.774344 7.536635 7.838121 6.838566 20 H 7.288551 6.817619 7.524894 8.268302 7.431977 21 H 6.382752 5.880077 6.469723 7.261951 6.802092 22 H 4.516504 4.436260 5.321160 5.432819 4.443384 23 H 5.717686 5.614733 6.559484 6.710845 5.346813 24 H 5.921780 5.255542 5.967990 6.989638 6.340451 25 H 4.799001 3.993838 4.588599 5.799102 5.631351 26 H 4.020150 2.669850 2.472858 4.716521 5.821207 27 H 4.293130 3.020752 3.075969 5.102503 5.905232 28 H 4.535123 3.380774 3.700368 5.476953 5.845728 11 12 13 14 15 11 C 0.000000 12 H 1.092845 0.000000 13 H 1.089997 1.762628 0.000000 14 H 1.088890 1.758972 1.774479 0.000000 15 O 2.830456 3.197769 3.832466 2.503466 0.000000 16 C 3.668917 3.621033 4.753170 3.435831 1.425044 17 C 3.426721 2.930571 4.477001 3.403430 2.456195 18 C 4.901106 4.265664 5.918305 4.882355 3.789158 19 H 5.184448 4.362750 6.107460 5.268502 4.614576 20 H 5.497420 4.941096 6.531339 5.273790 4.089730 21 H 5.462698 4.894919 6.488181 5.549576 4.104446 22 H 3.036092 2.449850 4.013004 3.361708 2.711327 23 H 3.085025 2.525934 4.069352 2.872152 2.685378 24 H 4.386049 4.363975 5.450627 3.912610 2.012068 25 H 4.383850 4.345669 5.442845 4.317431 2.073932 26 H 5.833575 6.380754 6.546121 5.866273 3.818241 27 H 5.576596 5.834167 6.467893 5.655341 3.340495 28 H 5.037746 5.514415 5.907905 4.818071 2.482195 16 17 18 19 20 16 C 0.000000 17 C 1.518681 0.000000 18 C 2.507685 1.525075 0.000000 19 H 3.463042 2.172455 1.089943 0.000000 20 H 2.764681 2.171813 1.092253 1.763153 0.000000 21 H 2.768595 2.170718 1.092047 1.762866 1.764469 22 H 2.141937 1.093838 2.160550 2.509708 3.073756 23 H 2.137954 1.092687 2.165174 2.512137 2.524758 24 H 1.092044 2.157986 2.763978 3.762913 2.571726 25 H 1.095470 2.152933 2.731922 3.738996 3.081711 26 H 4.289971 5.543015 6.389688 7.331933 6.743757 27 H 3.220885 4.345982 4.911979 5.857294 5.296152 28 H 2.866447 4.307508 5.168685 6.180578 5.342401 21 22 23 24 25 21 H 0.000000 22 H 2.513636 0.000000 23 H 3.075749 1.761315 0.000000 24 H 3.131131 3.053677 2.481693 0.000000 25 H 2.539507 2.496270 3.048473 1.768551 0.000000 26 H 6.031812 5.461084 6.238082 4.755076 3.686185 27 H 4.405346 4.317973 5.224900 3.752663 2.318555 28 H 5.004475 4.522769 4.894993 3.106357 2.487433 26 27 28 26 H 0.000000 27 H 1.759272 0.000000 28 H 1.771069 1.765619 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745264 2.568968 -0.413397 2 6 0 -1.179956 1.168272 -0.071807 3 6 0 -0.438548 0.056865 -0.483735 4 6 0 -0.877225 -1.248065 -0.245727 5 6 0 -2.064527 -1.425303 0.457463 6 6 0 -2.797274 -0.338187 0.909297 7 6 0 -2.358143 0.947499 0.635200 8 1 0 -2.945326 1.801636 0.954277 9 1 0 -3.720658 -0.493260 1.452836 10 1 0 -2.418930 -2.433004 0.643386 11 6 0 -0.094520 -2.431219 -0.747331 12 1 0 0.672858 -2.730662 -0.029155 13 1 0 -0.755980 -3.283930 -0.900462 14 1 0 0.408338 -2.198524 -1.684704 15 8 0 0.717580 0.240244 -1.211290 16 6 0 1.845293 0.669004 -0.452885 17 6 0 2.448250 -0.437862 0.394277 18 6 0 3.667687 0.064418 1.160138 19 1 0 4.107697 -0.727530 1.766098 20 1 0 4.437880 0.428934 0.476803 21 1 0 3.399309 0.885551 1.828181 22 1 0 1.691218 -0.805658 1.092925 23 1 0 2.721806 -1.271192 -0.257407 24 1 0 2.570405 1.024411 -1.188044 25 1 0 1.569207 1.516196 0.184371 26 1 0 -1.616956 3.198131 -0.595001 27 1 0 -0.177720 3.025054 0.401835 28 1 0 -0.118429 2.575555 -1.304578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2997700 0.7004638 0.5459391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.1795428702 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.92D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.21D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 -0.000039 0.000267 Ang= 0.05 deg. 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(RM062X) = -503.948367421 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0041 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 -0.000000656 -0.000011334 0.000003265 2 6 -0.000001579 -0.000002182 0.000001256 3 6 -0.000006836 -0.000009348 0.000007502 4 6 0.000004037 0.000003871 -0.000001714 5 6 -0.000006090 0.000007117 0.000005832 6 6 0.000006189 0.000000436 0.000005807 7 6 0.000002043 0.000001696 0.000001515 8 1 0.000000825 -0.000004279 0.000004265 9 1 0.000001393 0.000002656 0.000001220 10 1 0.000000764 0.000007192 0.000001470 11 6 0.000006041 0.000003986 -0.000000984 12 1 -0.000000997 0.000005079 0.000005381 13 1 -0.000001462 0.000012363 0.000003651 14 1 -0.000001437 0.000009898 0.000005082 15 8 -0.000002584 -0.000015444 0.000013749 16 6 0.000010773 0.000035132 -0.000016359 17 6 -0.000007183 -0.000016725 -0.000005077 18 6 0.000000719 0.000007216 -0.000009657 19 1 -0.000002754 0.000001306 -0.000010933 20 1 -0.000002966 -0.000002661 -0.000006891 21 1 -0.000001321 -0.000003818 -0.000008632 22 1 0.000000236 0.000005296 -0.000007914 23 1 -0.000001213 0.000002785 -0.000005063 24 1 -0.000000894 -0.000006406 0.000001994 25 1 0.000003339 -0.000010642 0.000003479 26 1 0.000001143 -0.000006131 0.000004484 27 1 0.000000218 -0.000009991 -0.000000647 28 1 0.000000251 -0.000007069 0.000003922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035132 RMS 0.000007280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027056 RMS 0.000003630 Search for a local minimum. Step number 17 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.50D-08 DEPred=-1.12D-07 R= 5.81D-01 Trust test= 5.81D-01 RLast= 1.94D-02 DXMaxT set to 2.65D-01 ITU= 0 1 0 0 1 1 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00195 0.00390 0.00413 0.00841 Eigenvalues --- 0.01520 0.01563 0.02004 0.02135 0.02138 Eigenvalues --- 0.02152 0.02167 0.02174 0.02576 0.03809 Eigenvalues --- 0.04689 0.05014 0.05333 0.05518 0.05555 Eigenvalues --- 0.05833 0.07116 0.07204 0.07270 0.07416 Eigenvalues --- 0.08103 0.11603 0.12112 0.14101 0.15734 Eigenvalues --- 0.15979 0.15986 0.15995 0.15996 0.15999 Eigenvalues --- 0.16002 0.16008 0.16010 0.16072 0.16146 Eigenvalues --- 0.16533 0.21904 0.22086 0.22800 0.23513 Eigenvalues --- 0.24181 0.24800 0.25019 0.26428 0.29828 Eigenvalues --- 0.31168 0.31704 0.32379 0.33829 0.34319 Eigenvalues --- 0.34336 0.34450 0.34466 0.34506 0.34531 Eigenvalues --- 0.34562 0.34574 0.34649 0.34675 0.34692 Eigenvalues --- 0.35112 0.35161 0.35242 0.35450 0.37771 Eigenvalues --- 0.39137 0.42991 0.43268 0.45942 0.46072 Eigenvalues --- 0.47791 0.48120 0.51700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.31775049D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02461 0.14659 -0.32814 0.19868 -0.04174 Iteration 1 RMS(Cart)= 0.00074429 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84565 0.00000 -0.00001 0.00000 -0.00001 2.84564 R2 2.06030 0.00000 0.00000 0.00000 -0.00001 2.06029 R3 2.06554 0.00000 0.00000 0.00000 0.00000 2.06553 R4 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R5 2.64197 0.00000 0.00002 0.00001 0.00003 2.64200 R6 2.62986 0.00000 -0.00003 0.00000 -0.00003 2.62983 R7 2.64016 0.00000 -0.00002 0.00000 -0.00002 2.64014 R8 2.60453 0.00001 0.00002 0.00000 0.00002 2.60455 R9 2.62908 0.00000 0.00002 0.00001 0.00003 2.62911 R10 2.84345 0.00000 0.00001 0.00001 0.00002 2.84347 R11 2.62045 -0.00001 -0.00003 -0.00001 -0.00004 2.62042 R12 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R13 2.61913 0.00000 0.00001 0.00001 0.00002 2.61915 R14 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R15 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R16 2.06518 0.00000 0.00001 0.00001 0.00002 2.06520 R17 2.05980 0.00000 0.00001 0.00000 0.00001 2.05980 R18 2.05770 0.00000 -0.00003 -0.00001 -0.00004 2.05767 R19 2.69294 0.00003 0.00003 0.00004 0.00007 2.69301 R20 2.86989 -0.00001 -0.00001 -0.00003 -0.00003 2.86986 R21 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06366 R22 2.07014 -0.00001 0.00000 -0.00001 -0.00002 2.07012 R23 2.88197 0.00001 0.00000 0.00002 0.00003 2.88200 R24 2.06705 0.00000 -0.00001 -0.00001 -0.00001 2.06704 R25 2.06488 0.00000 0.00000 0.00000 0.00000 2.06487 R26 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R27 2.06406 0.00000 0.00000 0.00000 0.00000 2.06405 R28 2.06367 0.00000 0.00000 0.00000 0.00000 2.06367 A1 1.92172 0.00000 0.00001 0.00001 0.00002 1.92174 A2 1.94854 0.00000 -0.00001 0.00000 0.00000 1.94854 A3 1.93610 0.00000 -0.00001 0.00000 -0.00001 1.93609 A4 1.87400 0.00000 0.00000 -0.00001 -0.00001 1.87399 A5 1.89678 0.00000 0.00001 0.00002 0.00003 1.89681 A6 1.88472 0.00000 -0.00001 -0.00002 -0.00003 1.88470 A7 2.11709 0.00000 -0.00003 -0.00001 -0.00003 2.11706 A8 2.10272 0.00000 0.00002 0.00001 0.00003 2.10275 A9 2.06296 0.00000 0.00001 0.00000 0.00000 2.06297 A10 2.12445 0.00000 0.00000 0.00001 0.00000 2.12446 A11 2.08818 0.00000 -0.00006 -0.00001 -0.00007 2.08811 A12 2.06870 0.00000 0.00007 0.00000 0.00007 2.06877 A13 2.06355 0.00000 -0.00001 0.00000 -0.00001 2.06354 A14 2.11100 0.00001 0.00009 0.00002 0.00011 2.11111 A15 2.10859 -0.00001 -0.00008 -0.00001 -0.00010 2.10849 A16 2.11270 0.00000 0.00001 -0.00001 0.00001 2.11271 A17 2.07603 0.00000 -0.00001 0.00000 -0.00001 2.07602 A18 2.09442 0.00000 0.00000 0.00000 0.00001 2.09442 A19 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A20 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A21 2.09715 0.00000 0.00000 -0.00001 -0.00001 2.09714 A22 2.11281 0.00000 -0.00001 0.00000 -0.00001 2.11281 A23 2.07477 0.00000 0.00001 0.00001 0.00001 2.07478 A24 2.09539 0.00000 0.00000 -0.00001 -0.00001 2.09538 A25 1.94082 0.00000 -0.00001 -0.00001 -0.00002 1.94080 A26 1.92442 0.00000 -0.00004 0.00001 -0.00003 1.92439 A27 1.93817 0.00000 0.00003 0.00000 0.00002 1.93819 A28 1.87977 0.00000 -0.00005 -0.00001 -0.00006 1.87971 A29 1.87549 0.00000 0.00008 0.00000 0.00009 1.87557 A30 1.90338 0.00000 -0.00001 0.00001 0.00001 1.90338 A31 2.00745 0.00002 -0.00002 0.00002 0.00000 2.00745 A32 1.97336 0.00000 0.00000 -0.00003 -0.00003 1.97333 A33 1.83910 0.00000 0.00000 -0.00004 -0.00004 1.83906 A34 1.92073 0.00000 -0.00002 -0.00001 -0.00003 1.92069 A35 1.92741 0.00000 0.00001 0.00001 0.00002 1.92743 A36 1.91688 0.00000 0.00001 0.00004 0.00005 1.91692 A37 1.88311 0.00000 0.00001 0.00003 0.00004 1.88315 A38 1.93644 0.00000 -0.00001 0.00001 0.00001 1.93644 A39 1.90348 0.00000 0.00001 0.00001 0.00002 1.90350 A40 1.89921 0.00000 0.00000 -0.00001 -0.00001 1.89920 A41 1.92131 0.00000 -0.00001 -0.00001 -0.00003 1.92128 A42 1.92890 0.00000 0.00001 -0.00001 0.00001 1.92891 A43 1.87314 0.00000 0.00000 0.00001 0.00000 1.87315 A44 1.94194 0.00000 0.00000 0.00000 0.00001 1.94195 A45 1.93860 0.00000 0.00000 0.00000 0.00000 1.93860 A46 1.93728 0.00000 0.00000 -0.00001 -0.00001 1.93727 A47 1.88140 0.00000 0.00000 0.00000 0.00000 1.88141 A48 1.88122 0.00000 0.00000 0.00000 0.00000 1.88121 A49 1.88081 0.00000 0.00000 0.00000 0.00000 1.88081 D1 2.52597 0.00000 0.00025 0.00023 0.00048 2.52644 D2 -0.58425 0.00000 0.00022 0.00022 0.00044 -0.58381 D3 -1.67739 0.00000 0.00025 0.00022 0.00047 -1.67691 D4 1.49558 0.00000 0.00022 0.00021 0.00043 1.49602 D5 0.42564 0.00000 0.00023 0.00020 0.00043 0.42607 D6 -2.68458 0.00000 0.00020 0.00019 0.00039 -2.68419 D7 -3.06934 0.00000 -0.00006 -0.00008 -0.00014 -3.06948 D8 0.00582 0.00000 -0.00002 -0.00003 -0.00005 0.00577 D9 0.04157 0.00000 -0.00003 -0.00007 -0.00010 0.04147 D10 3.11673 0.00000 0.00001 -0.00002 -0.00001 3.11672 D11 3.09586 0.00000 0.00002 0.00003 0.00005 3.09591 D12 -0.02332 0.00000 0.00004 0.00002 0.00007 -0.02325 D13 -0.01531 0.00000 -0.00001 0.00002 0.00001 -0.01530 D14 -3.13449 0.00000 0.00001 0.00002 0.00003 -3.13446 D15 -0.03518 0.00000 0.00004 0.00007 0.00011 -0.03507 D16 3.09631 0.00000 0.00007 0.00009 0.00017 3.09648 D17 -3.11106 0.00000 0.00001 0.00002 0.00002 -3.11104 D18 0.02043 0.00000 0.00004 0.00004 0.00009 0.02051 D19 1.33303 0.00000 0.00027 0.00009 0.00036 1.33339 D20 -1.87288 0.00000 0.00031 0.00014 0.00044 -1.87243 D21 0.00231 0.00000 -0.00001 -0.00001 -0.00003 0.00228 D22 3.13509 0.00000 -0.00003 -0.00002 -0.00005 3.13504 D23 -3.12920 0.00000 -0.00005 -0.00004 -0.00009 -3.12929 D24 0.00359 0.00000 -0.00006 -0.00005 -0.00011 0.00347 D25 1.52251 0.00000 0.00220 0.00019 0.00240 1.52490 D26 -2.67680 0.00000 0.00211 0.00018 0.00229 -2.67452 D27 -0.56504 0.00000 0.00209 0.00020 0.00229 -0.56276 D28 -1.62945 0.00000 0.00224 0.00022 0.00246 -1.62699 D29 0.45442 0.00000 0.00214 0.00020 0.00235 0.45677 D30 2.56618 0.00000 0.00212 0.00022 0.00235 2.56853 D31 0.02301 0.00000 -0.00002 -0.00003 -0.00005 0.02295 D32 3.13876 0.00000 -0.00001 -0.00001 -0.00002 3.13874 D33 -3.10968 0.00000 -0.00001 -0.00002 -0.00003 -3.10971 D34 0.00607 0.00000 0.00000 0.00000 0.00000 0.00607 D35 -0.01631 0.00000 0.00003 0.00003 0.00007 -0.01624 D36 3.10261 0.00000 0.00001 0.00004 0.00005 3.10266 D37 -3.13205 0.00000 0.00002 0.00001 0.00003 -3.13202 D38 -0.01313 0.00000 0.00000 0.00001 0.00001 -0.01312 D39 1.29868 0.00000 -0.00019 -0.00004 -0.00023 1.29845 D40 -2.87784 0.00000 -0.00018 -0.00007 -0.00025 -2.87809 D41 -0.85193 0.00000 -0.00018 -0.00007 -0.00025 -0.85218 D42 3.11957 0.00000 -0.00023 -0.00002 -0.00025 3.11931 D43 -1.04445 0.00000 -0.00024 -0.00002 -0.00027 -1.04471 D44 0.99375 0.00000 -0.00024 -0.00002 -0.00026 0.99349 D45 1.06388 0.00000 -0.00024 0.00005 -0.00019 1.06368 D46 -3.10013 0.00000 -0.00025 0.00004 -0.00021 -3.10034 D47 -1.06194 0.00000 -0.00025 0.00005 -0.00020 -1.06214 D48 -1.01088 0.00000 -0.00026 -0.00002 -0.00028 -1.01116 D49 1.10830 0.00000 -0.00027 -0.00003 -0.00030 1.10800 D50 -3.13669 0.00000 -0.00027 -0.00002 -0.00029 -3.13698 D51 -3.13648 0.00000 -0.00003 0.00000 -0.00004 -3.13651 D52 -1.04042 0.00000 -0.00003 0.00000 -0.00003 -1.04045 D53 1.05177 0.00000 -0.00003 0.00000 -0.00003 1.05174 D54 1.03804 0.00000 -0.00003 -0.00001 -0.00004 1.03799 D55 3.13409 0.00000 -0.00003 0.00000 -0.00003 3.13406 D56 -1.05690 0.00000 -0.00003 -0.00001 -0.00004 -1.05694 D57 -1.02811 0.00000 -0.00003 -0.00001 -0.00004 -1.02815 D58 1.06795 0.00000 -0.00003 0.00000 -0.00003 1.06792 D59 -3.12305 0.00000 -0.00003 0.00000 -0.00003 -3.12308 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004954 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-1.227400D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024839 -0.018109 0.003164 2 6 0 -0.025228 -0.030971 1.508957 3 6 0 1.168529 0.003096 2.235884 4 6 0 1.182988 -0.093984 3.629535 5 6 0 -0.035100 -0.184658 4.295616 6 6 0 -1.233591 -0.181844 3.598158 7 6 0 -1.222221 -0.114965 2.213823 8 1 0 -2.154448 -0.148859 1.660701 9 1 0 -2.172892 -0.255781 4.131415 10 1 0 -0.037187 -0.266691 5.376771 11 6 0 2.480844 -0.113380 4.390659 12 1 0 2.818883 0.899953 4.621352 13 1 0 2.356977 -0.644330 5.334509 14 1 0 3.266605 -0.596088 3.811684 15 8 0 2.372516 0.056336 1.567150 16 6 0 2.705506 1.331961 1.026087 17 6 0 3.146410 2.329683 2.082729 18 6 0 3.520407 3.665526 1.449054 19 1 0 3.842620 4.384083 2.202598 20 1 0 4.335575 3.545545 0.732034 21 1 0 2.670188 4.098185 0.917548 22 1 0 2.334885 2.469619 2.802668 23 1 0 3.996756 1.912974 2.627911 24 1 0 3.515304 1.143627 0.318057 25 1 0 1.855311 1.735653 0.465519 26 1 0 -0.840480 -0.633554 -0.377127 27 1 0 -0.166343 0.991354 -0.391402 28 1 0 0.915612 -0.403894 -0.389122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505847 0.000000 3 C 2.531721 1.398084 0.000000 4 C 3.822979 2.441436 1.397104 0.000000 5 C 4.295694 2.790912 2.393005 1.391266 0.000000 6 C 3.796296 2.418195 2.767702 2.418379 1.386665 7 C 2.515972 1.391648 2.393764 2.791005 2.397493 8 H 2.701806 2.137873 3.375811 3.875280 3.381670 9 H 4.659729 3.397100 3.850344 3.397056 2.145269 10 H 5.379368 3.875009 3.375161 2.138103 1.084265 11 C 5.053478 3.819869 2.525628 1.504698 2.518747 12 H 5.500660 4.317707 3.036195 2.155868 3.070457 13 H 5.872685 4.548182 3.381279 2.141977 2.648136 14 H 5.066803 4.056855 2.691485 2.150988 3.362249 15 O 2.863373 2.400038 1.378268 2.385583 3.646809 16 C 3.213074 3.089928 2.364696 3.336064 4.527789 17 C 4.460217 3.995145 3.057528 3.481638 4.619609 18 C 5.313053 5.122422 4.423102 4.934770 5.963931 19 H 6.258917 5.910506 5.132730 5.400267 6.347506 20 H 5.678388 5.693125 4.984043 5.619652 6.761385 21 H 5.004313 4.966383 4.556615 5.209695 6.088733 22 H 4.426546 3.673795 2.786641 2.929615 3.858874 23 H 5.176061 4.605142 3.435141 3.598392 4.841195 24 H 3.739171 3.915774 3.238244 4.235242 5.494605 25 H 2.612358 2.783190 2.570528 3.716260 4.683043 26 H 1.090259 2.141275 3.356973 4.520941 4.762843 27 H 1.093033 2.162505 3.108242 4.377967 4.834085 28 H 1.089573 2.151036 2.668382 4.039448 4.785258 6 7 8 9 10 6 C 0.000000 7 C 1.385995 0.000000 8 H 2.145414 1.084500 0.000000 9 H 1.082643 2.144939 2.473095 0.000000 10 H 2.145239 3.381060 4.278534 2.472301 0.000000 11 C 3.798655 4.295498 5.379578 4.663126 2.708579 12 H 4.317379 4.812149 5.882132 5.147192 3.176295 13 H 4.015095 4.778029 5.839118 4.702991 2.424132 14 H 4.524264 4.788966 5.849321 5.459503 3.670564 15 O 4.145567 3.656455 4.532577 5.228155 4.519317 16 C 4.942028 4.351017 5.120030 5.996895 5.385769 17 C 5.271499 5.007836 5.866887 6.259130 5.265658 18 C 6.482392 6.113060 6.840928 7.415212 6.598922 19 H 6.968730 6.774523 7.536978 7.838052 6.837980 20 H 7.288601 6.817926 7.525386 8.268374 7.431539 21 H 6.383088 5.880630 6.470453 7.262327 6.801962 22 H 4.516313 4.436194 5.321149 5.432627 4.442986 23 H 5.717183 5.614421 6.559265 6.710334 5.346014 24 H 5.921819 5.255675 5.968190 6.989679 6.340329 25 H 4.799118 3.994065 4.588900 5.799226 5.631281 26 H 4.020133 2.669773 2.472688 4.716459 5.821273 27 H 4.293251 3.020931 3.076325 5.102692 5.905183 28 H 4.535062 3.380701 3.700282 5.476865 5.845698 11 12 13 14 15 11 C 0.000000 12 H 1.092856 0.000000 13 H 1.090001 1.762600 0.000000 14 H 1.088871 1.759021 1.774471 0.000000 15 O 2.830679 3.199857 3.831992 2.502596 0.000000 16 C 3.668764 3.622901 4.752862 3.433913 1.425080 17 C 3.426088 2.931895 4.476833 3.400569 2.456185 18 C 4.900395 4.266616 5.918209 4.879323 3.789176 19 H 5.183553 4.363206 6.107449 5.265268 4.614585 20 H 5.496662 4.942298 6.530901 5.270679 4.089694 21 H 5.462201 4.895811 6.488381 5.546885 4.104527 22 H 3.035607 2.450657 4.013401 3.359282 2.711431 23 H 3.084053 2.527331 4.068704 2.868768 2.685233 24 H 4.385917 4.366089 5.450073 3.910740 2.012064 25 H 4.383713 4.347162 5.442706 4.315737 2.073933 26 H 5.833829 6.381801 6.545734 5.866489 3.818312 27 H 5.576392 5.835035 6.467508 5.654294 3.340058 28 H 5.037922 5.516096 5.907224 4.817767 2.482213 16 17 18 19 20 16 C 0.000000 17 C 1.518663 0.000000 18 C 2.507686 1.525089 0.000000 19 H 3.463041 2.172472 1.089942 0.000000 20 H 2.764696 2.171822 1.092251 1.763153 0.000000 21 H 2.768578 2.170722 1.092046 1.762863 1.764466 22 H 2.141930 1.093831 2.160539 2.509685 3.073744 23 H 2.137930 1.092685 2.165192 2.512176 2.524764 24 H 1.092039 2.157981 2.763903 3.762870 2.571659 25 H 1.095461 2.152946 2.732087 3.739121 3.081955 26 H 4.290254 5.543190 6.390177 7.332332 6.744379 27 H 3.220684 4.345892 4.912290 5.857579 5.296533 28 H 2.867007 4.308010 5.169529 6.181352 5.343332 21 22 23 24 25 21 H 0.000000 22 H 2.513629 0.000000 23 H 3.075756 1.761309 0.000000 24 H 3.130979 3.053676 2.481757 0.000000 25 H 2.539668 2.496190 3.048471 1.768564 0.000000 26 H 6.032440 5.461111 6.238102 4.755471 3.686527 27 H 4.405866 4.317811 5.224656 3.752471 2.318486 28 H 5.005461 4.523156 4.895285 3.106979 2.488193 26 27 28 26 H 0.000000 27 H 1.759259 0.000000 28 H 1.771087 1.765601 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745982 2.569009 -0.412982 2 6 0 -1.180334 1.168144 -0.071672 3 6 0 -0.438571 0.057017 -0.483768 4 6 0 -0.876807 -1.248077 -0.245906 5 6 0 -2.064106 -1.425777 0.457204 6 6 0 -2.797227 -0.338968 0.909111 7 6 0 -2.358472 0.946906 0.635244 8 1 0 -2.945940 1.800805 0.954425 9 1 0 -3.720601 -0.494398 1.452561 10 1 0 -2.418195 -2.433617 0.642970 11 6 0 -0.093726 -2.431025 -0.747439 12 1 0 0.672053 -2.731773 -0.028089 13 1 0 -0.755348 -3.283203 -0.902851 14 1 0 0.411041 -2.197483 -1.683552 15 8 0 0.717521 0.240958 -1.211257 16 6 0 1.845208 0.669532 -0.452640 17 6 0 2.448134 -0.437596 0.394167 18 6 0 3.667740 0.064351 1.160004 19 1 0 4.107713 -0.727783 1.765744 20 1 0 4.437899 0.428914 0.476659 21 1 0 3.399544 0.885374 1.828253 22 1 0 1.691170 -0.805470 1.092838 23 1 0 2.721495 -1.270799 -0.257758 24 1 0 2.570315 1.025177 -1.187682 25 1 0 1.569027 1.516511 0.184845 26 1 0 -1.617822 3.198111 -0.594065 27 1 0 -0.178208 3.024924 0.402184 28 1 0 -0.119443 2.575953 -1.304368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2998080 0.7004806 0.5459326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.1812636392 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.93D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.21D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 0.000010 -0.000091 Ang= -0.02 deg. 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(RM062X) = -503.948367440 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0041 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 0.000000530 -0.000009084 0.000002771 2 6 0.000000147 -0.000002756 0.000002473 3 6 0.000003690 -0.000000196 0.000001152 4 6 0.000000570 0.000004639 0.000002359 5 6 -0.000000159 0.000004695 0.000003944 6 6 0.000001828 0.000002605 0.000003187 7 6 0.000000032 -0.000001760 0.000002528 8 1 0.000000599 -0.000003920 0.000003411 9 1 0.000000425 0.000002963 0.000002720 10 1 0.000000737 0.000008270 0.000002945 11 6 0.000000884 0.000005006 0.000003452 12 1 -0.000000548 0.000007374 0.000000225 13 1 0.000000869 0.000010639 0.000004378 14 1 0.000000918 0.000006451 0.000004413 15 8 -0.000003586 -0.000004301 0.000006985 16 6 0.000003934 0.000006795 -0.000004969 17 6 -0.000002638 -0.000003826 -0.000004860 18 6 -0.000001082 0.000001285 -0.000008608 19 1 -0.000002550 0.000000915 -0.000009997 20 1 -0.000002027 -0.000002650 -0.000007495 21 1 -0.000002099 -0.000003259 -0.000009296 22 1 -0.000000885 0.000003291 -0.000004766 23 1 -0.000000901 0.000003069 -0.000003707 24 1 -0.000000326 -0.000004790 -0.000000294 25 1 0.000000100 -0.000006664 -0.000000772 26 1 0.000001161 -0.000008369 0.000004181 27 1 -0.000000094 -0.000008711 -0.000000146 28 1 0.000000471 -0.000007712 0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010639 RMS 0.000004299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006048 RMS 0.000000876 Search for a local minimum. Step number 18 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.90D-08 DEPred=-1.23D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 5.98D-03 DXMaxT set to 2.65D-01 ITU= 0 0 1 0 0 1 1 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00192 0.00399 0.00416 0.00859 Eigenvalues --- 0.01520 0.01564 0.01990 0.02128 0.02137 Eigenvalues --- 0.02152 0.02165 0.02173 0.02601 0.03811 Eigenvalues --- 0.04607 0.04950 0.05336 0.05512 0.05554 Eigenvalues --- 0.05619 0.07125 0.07206 0.07275 0.07311 Eigenvalues --- 0.08084 0.11455 0.12102 0.14099 0.15712 Eigenvalues --- 0.15968 0.15985 0.15996 0.15997 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16077 0.16144 Eigenvalues --- 0.16546 0.21843 0.22094 0.22871 0.23461 Eigenvalues --- 0.23839 0.24815 0.25024 0.26376 0.29747 Eigenvalues --- 0.30477 0.31701 0.32381 0.33831 0.34286 Eigenvalues --- 0.34322 0.34448 0.34462 0.34503 0.34535 Eigenvalues --- 0.34544 0.34573 0.34654 0.34673 0.34679 Eigenvalues --- 0.35092 0.35156 0.35210 0.35422 0.36368 Eigenvalues --- 0.39032 0.42660 0.43052 0.45922 0.46080 Eigenvalues --- 0.47847 0.48419 0.52411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.03069845D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.11367 -0.07597 -0.03462 -0.01438 0.01129 Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84564 0.00000 0.00000 0.00000 0.00000 2.84564 R2 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R3 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R4 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R5 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R6 2.62983 0.00000 0.00000 0.00000 0.00000 2.62983 R7 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R8 2.60455 0.00000 0.00000 -0.00001 0.00000 2.60455 R9 2.62911 0.00000 0.00000 0.00000 0.00000 2.62911 R10 2.84347 0.00000 0.00000 0.00000 0.00000 2.84347 R11 2.62042 0.00000 0.00000 0.00000 0.00000 2.62041 R12 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R13 2.61915 0.00000 0.00000 0.00000 0.00000 2.61915 R14 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R15 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R16 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R17 2.05980 0.00000 0.00000 0.00000 0.00000 2.05980 R18 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R19 2.69301 0.00001 0.00002 0.00000 0.00002 2.69303 R20 2.86986 0.00000 -0.00001 -0.00001 -0.00001 2.86984 R21 2.06366 0.00000 0.00000 0.00000 0.00000 2.06365 R22 2.07012 0.00000 -0.00001 0.00000 -0.00001 2.07011 R23 2.88200 0.00000 0.00000 0.00000 0.00000 2.88200 R24 2.06704 0.00000 0.00000 0.00000 0.00000 2.06704 R25 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R26 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R27 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R28 2.06367 0.00000 0.00000 0.00000 0.00000 2.06367 A1 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A2 1.94854 0.00000 0.00000 -0.00001 0.00000 1.94854 A3 1.93609 0.00000 0.00000 0.00000 0.00000 1.93609 A4 1.87399 0.00000 0.00000 0.00000 0.00000 1.87399 A5 1.89681 0.00000 0.00000 0.00000 0.00000 1.89682 A6 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A7 2.11706 0.00000 0.00000 0.00000 0.00000 2.11706 A8 2.10275 0.00000 0.00000 -0.00001 0.00000 2.10274 A9 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 A10 2.12446 0.00000 0.00000 -0.00001 0.00000 2.12445 A11 2.08811 0.00000 0.00000 0.00001 0.00001 2.08812 A12 2.06877 0.00000 -0.00001 0.00000 0.00000 2.06876 A13 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A14 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A15 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A16 2.11271 0.00000 0.00000 0.00000 0.00000 2.11271 A17 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A18 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A19 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A20 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A21 2.09714 0.00000 0.00000 0.00000 -0.00001 2.09713 A22 2.11281 0.00000 0.00000 0.00000 0.00000 2.11281 A23 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A24 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A25 1.94080 0.00000 0.00000 -0.00001 0.00000 1.94080 A26 1.92439 0.00000 -0.00001 0.00001 0.00000 1.92439 A27 1.93819 0.00000 0.00000 0.00000 0.00000 1.93819 A28 1.87971 0.00000 -0.00001 0.00000 -0.00001 1.87971 A29 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A30 1.90338 0.00000 0.00000 0.00000 0.00001 1.90339 A31 2.00745 0.00000 0.00000 0.00002 0.00001 2.00747 A32 1.97333 0.00000 -0.00001 0.00000 -0.00001 1.97331 A33 1.83906 0.00000 -0.00001 0.00001 0.00000 1.83906 A34 1.92069 0.00000 -0.00001 -0.00001 -0.00001 1.92068 A35 1.92743 0.00000 0.00001 0.00000 0.00001 1.92744 A36 1.91692 0.00000 0.00001 0.00000 0.00001 1.91693 A37 1.88315 0.00000 0.00001 0.00000 0.00001 1.88316 A38 1.93644 0.00000 0.00000 0.00000 0.00000 1.93645 A39 1.90350 0.00000 0.00000 0.00000 0.00001 1.90350 A40 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A41 1.92128 0.00000 0.00000 0.00000 -0.00001 1.92128 A42 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A43 1.87315 0.00000 0.00000 0.00000 0.00000 1.87315 A44 1.94195 0.00000 0.00000 -0.00001 0.00000 1.94194 A45 1.93860 0.00000 0.00000 0.00000 0.00000 1.93859 A46 1.93727 0.00000 0.00000 0.00000 0.00000 1.93727 A47 1.88141 0.00000 0.00000 0.00000 0.00000 1.88141 A48 1.88121 0.00000 0.00000 0.00000 0.00000 1.88122 A49 1.88081 0.00000 0.00000 0.00000 0.00000 1.88081 D1 2.52644 0.00000 0.00002 0.00003 0.00005 2.52650 D2 -0.58381 0.00000 0.00003 0.00003 0.00006 -0.58375 D3 -1.67691 0.00000 0.00002 0.00002 0.00005 -1.67687 D4 1.49602 0.00000 0.00003 0.00003 0.00006 1.49607 D5 0.42607 0.00000 0.00002 0.00002 0.00004 0.42611 D6 -2.68419 0.00000 0.00003 0.00003 0.00005 -2.68413 D7 -3.06948 0.00000 0.00000 0.00002 0.00002 -3.06946 D8 0.00577 0.00000 0.00000 0.00001 0.00001 0.00578 D9 0.04147 0.00000 0.00000 0.00001 0.00001 0.04148 D10 3.11672 0.00000 -0.00001 0.00000 0.00000 3.11672 D11 3.09591 0.00000 -0.00001 -0.00001 -0.00002 3.09589 D12 -0.02325 0.00000 0.00000 -0.00001 -0.00001 -0.02326 D13 -0.01530 0.00000 0.00000 -0.00001 -0.00001 -0.01531 D14 -3.13446 0.00000 0.00000 0.00000 0.00000 -3.13446 D15 -0.03507 0.00000 0.00000 -0.00001 -0.00001 -0.03508 D16 3.09648 0.00000 0.00000 -0.00002 -0.00002 3.09646 D17 -3.11104 0.00000 0.00001 0.00000 0.00001 -3.11103 D18 0.02051 0.00000 0.00001 -0.00001 0.00000 0.02051 D19 1.33339 0.00000 -0.00001 -0.00002 -0.00003 1.33336 D20 -1.87243 0.00000 -0.00001 -0.00003 -0.00004 -1.87248 D21 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D22 3.13504 0.00000 -0.00001 0.00000 0.00000 3.13503 D23 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D24 0.00347 0.00000 -0.00001 0.00001 0.00001 0.00348 D25 1.52490 0.00000 0.00000 -0.00005 -0.00005 1.52485 D26 -2.67452 0.00000 -0.00001 -0.00005 -0.00006 -2.67458 D27 -0.56276 0.00000 -0.00001 -0.00004 -0.00005 -0.56281 D28 -1.62699 0.00000 0.00000 -0.00006 -0.00006 -1.62705 D29 0.45677 0.00000 -0.00001 -0.00006 -0.00007 0.45670 D30 2.56853 0.00000 -0.00001 -0.00005 -0.00006 2.56847 D31 0.02295 0.00000 0.00000 0.00000 0.00001 0.02296 D32 3.13874 0.00000 0.00000 -0.00001 0.00000 3.13873 D33 -3.10971 0.00000 0.00000 0.00000 0.00001 -3.10970 D34 0.00607 0.00000 0.00000 -0.00001 0.00000 0.00607 D35 -0.01624 0.00000 0.00000 0.00000 0.00000 -0.01624 D36 3.10266 0.00000 0.00000 -0.00001 -0.00001 3.10265 D37 -3.13202 0.00000 0.00000 0.00001 0.00001 -3.13201 D38 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D39 1.29845 0.00000 0.00001 0.00002 0.00003 1.29848 D40 -2.87809 0.00000 0.00000 0.00003 0.00003 -2.87806 D41 -0.85218 0.00000 0.00001 0.00003 0.00004 -0.85214 D42 3.11931 0.00000 -0.00001 0.00001 0.00001 3.11932 D43 -1.04471 0.00000 -0.00001 0.00001 0.00000 -1.04471 D44 0.99349 0.00000 0.00000 0.00001 0.00001 0.99350 D45 1.06368 0.00000 0.00001 0.00000 0.00001 1.06369 D46 -3.10034 0.00000 0.00001 0.00000 0.00001 -3.10034 D47 -1.06214 0.00000 0.00001 0.00000 0.00001 -1.06213 D48 -1.01116 0.00000 -0.00001 0.00000 -0.00002 -1.01117 D49 1.10800 0.00000 -0.00002 0.00000 -0.00002 1.10798 D50 -3.13698 0.00000 -0.00001 0.00000 -0.00001 -3.13699 D51 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D52 -1.04045 0.00000 0.00000 0.00000 0.00000 -1.04044 D53 1.05174 0.00000 0.00000 0.00000 0.00000 1.05174 D54 1.03799 0.00000 0.00000 0.00000 0.00000 1.03799 D55 3.13406 0.00000 0.00000 0.00000 0.00000 3.13405 D56 -1.05694 0.00000 0.00000 0.00000 0.00000 -1.05694 D57 -1.02815 0.00000 0.00000 0.00000 0.00000 -1.02815 D58 1.06792 0.00000 0.00000 0.00000 0.00000 1.06792 D59 -3.12308 0.00000 0.00000 0.00000 0.00000 -3.12308 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-2.903059D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 -DE/DX = 0.0 ! ! R2 R(1,26) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,27) 1.093 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3981 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3971 -DE/DX = 0.0 ! ! R8 R(3,15) 1.3783 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5047 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3867 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0843 -DE/DX = 0.0 ! ! R13 R(6,7) 1.386 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0826 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R17 R(11,13) 1.09 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4251 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5187 -DE/DX = 0.0 ! ! R21 R(16,24) 1.092 -DE/DX = 0.0 ! ! R22 R(16,25) 1.0955 -DE/DX = 0.0 ! ! R23 R(17,18) 1.5251 -DE/DX = 0.0 ! ! R24 R(17,22) 1.0938 -DE/DX = 0.0 ! ! R25 R(17,23) 1.0927 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0899 -DE/DX = 0.0 ! ! R27 R(18,20) 1.0923 -DE/DX = 0.0 ! ! R28 R(18,21) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,26) 110.1074 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.6432 -DE/DX = 0.0 ! ! A3 A(2,1,28) 110.9297 -DE/DX = 0.0 ! ! A4 A(26,1,27) 107.3717 -DE/DX = 0.0 ! ! A5 A(26,1,28) 108.6794 -DE/DX = 0.0 ! ! A6 A(27,1,28) 107.9853 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2986 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4786 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1993 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.7224 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.6399 -DE/DX = 0.0 ! ! A12 A(4,3,15) 118.5316 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.232 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.9576 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.8078 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0494 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.9471 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0015 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.6948 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1314 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.1572 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0549 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8761 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0565 -DE/DX = 0.0 ! ! A25 A(4,11,12) 111.1998 -DE/DX = 0.0 ! ! A26 A(4,11,13) 110.2592 -DE/DX = 0.0 ! ! A27 A(4,11,14) 111.0501 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.6996 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.4625 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0559 -DE/DX = 0.0 ! ! A31 A(3,15,16) 115.0185 -DE/DX = 0.0 ! ! A32 A(15,16,17) 113.0633 -DE/DX = 0.0 ! ! A33 A(15,16,24) 105.3706 -DE/DX = 0.0 ! ! A34 A(15,16,25) 110.0477 -DE/DX = 0.0 ! ! A35 A(17,16,24) 110.4336 -DE/DX = 0.0 ! ! A36 A(17,16,25) 109.8317 -DE/DX = 0.0 ! ! A37 A(24,16,25) 107.8964 -DE/DX = 0.0 ! ! A38 A(16,17,18) 110.95 -DE/DX = 0.0 ! ! A39 A(16,17,22) 109.0624 -DE/DX = 0.0 ! ! A40 A(16,17,23) 108.8164 -DE/DX = 0.0 ! ! A41 A(18,17,22) 110.0815 -DE/DX = 0.0 ! ! A42 A(18,17,23) 110.5183 -DE/DX = 0.0 ! ! A43 A(22,17,23) 107.3234 -DE/DX = 0.0 ! ! A44 A(17,18,19) 111.2654 -DE/DX = 0.0 ! ! A45 A(17,18,20) 111.0733 -DE/DX = 0.0 ! ! A46 A(17,18,21) 110.9977 -DE/DX = 0.0 ! ! A47 A(19,18,20) 107.7967 -DE/DX = 0.0 ! ! A48 A(19,18,21) 107.7856 -DE/DX = 0.0 ! ! A49 A(20,18,21) 107.7623 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) 144.7546 -DE/DX = 0.0 ! ! D2 D(26,1,2,7) -33.4499 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -96.08 -DE/DX = 0.0 ! ! D4 D(27,1,2,7) 85.7155 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 24.412 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) -153.7925 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -175.8682 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.3307 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 2.376 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 178.575 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.3827 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.3322 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.8765 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5914 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -2.0095 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 177.415 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) -178.2492 -DE/DX = 0.0 ! ! D18 D(15,3,4,11) 1.1753 -DE/DX = 0.0 ! ! D19 D(2,3,15,16) 76.3974 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) -107.2825 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1305 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 179.6244 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.2949 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 0.199 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 87.3705 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -153.2386 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -32.2437 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) -93.2198 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) 26.171 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 147.166 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) 1.3152 -DE/DX = 0.0 ! ! D32 D(4,5,6,9) 179.8364 -DE/DX = 0.0 ! ! D33 D(10,5,6,7) -178.1734 -DE/DX = 0.0 ! ! D34 D(10,5,6,9) 0.3479 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) -0.9307 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 177.7691 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) -179.4516 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) -0.7518 -DE/DX = 0.0 ! ! D39 D(3,15,16,17) 74.3956 -DE/DX = 0.0 ! ! D40 D(3,15,16,24) -164.9026 -DE/DX = 0.0 ! ! D41 D(3,15,16,25) -48.8265 -DE/DX = 0.0 ! ! D42 D(15,16,17,18) 178.7236 -DE/DX = 0.0 ! ! D43 D(15,16,17,22) -59.8577 -DE/DX = 0.0 ! ! D44 D(15,16,17,23) 56.9227 -DE/DX = 0.0 ! ! D45 D(24,16,17,18) 60.9446 -DE/DX = 0.0 ! ! D46 D(24,16,17,22) -177.6366 -DE/DX = 0.0 ! ! D47 D(24,16,17,23) -60.8562 -DE/DX = 0.0 ! ! D48 D(25,16,17,18) -57.935 -DE/DX = 0.0 ! ! D49 D(25,16,17,22) 63.4838 -DE/DX = 0.0 ! ! D50 D(25,16,17,23) -179.7358 -DE/DX = 0.0 ! ! D51 D(16,17,18,19) -179.7089 -DE/DX = 0.0 ! ! D52 D(16,17,18,20) -59.6132 -DE/DX = 0.0 ! ! D53 D(16,17,18,21) 60.2603 -DE/DX = 0.0 ! ! D54 D(22,17,18,19) 59.4725 -DE/DX = 0.0 ! ! D55 D(22,17,18,20) 179.5682 -DE/DX = 0.0 ! ! D56 D(22,17,18,21) -60.5583 -DE/DX = 0.0 ! ! D57 D(23,17,18,19) -58.9085 -DE/DX = 0.0 ! ! D58 D(23,17,18,20) 61.1872 -DE/DX = 0.0 ! ! D59 D(23,17,18,21) -178.9393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024839 -0.018109 0.003164 2 6 0 -0.025228 -0.030971 1.508957 3 6 0 1.168529 0.003096 2.235884 4 6 0 1.182988 -0.093984 3.629535 5 6 0 -0.035100 -0.184658 4.295616 6 6 0 -1.233591 -0.181844 3.598158 7 6 0 -1.222221 -0.114965 2.213823 8 1 0 -2.154448 -0.148859 1.660701 9 1 0 -2.172892 -0.255781 4.131415 10 1 0 -0.037187 -0.266691 5.376771 11 6 0 2.480844 -0.113380 4.390659 12 1 0 2.818883 0.899953 4.621352 13 1 0 2.356977 -0.644330 5.334509 14 1 0 3.266605 -0.596088 3.811684 15 8 0 2.372516 0.056336 1.567150 16 6 0 2.705506 1.331961 1.026087 17 6 0 3.146410 2.329683 2.082729 18 6 0 3.520407 3.665526 1.449054 19 1 0 3.842620 4.384083 2.202598 20 1 0 4.335575 3.545545 0.732034 21 1 0 2.670188 4.098185 0.917548 22 1 0 2.334885 2.469619 2.802668 23 1 0 3.996756 1.912974 2.627911 24 1 0 3.515304 1.143627 0.318057 25 1 0 1.855311 1.735653 0.465519 26 1 0 -0.840480 -0.633554 -0.377127 27 1 0 -0.166343 0.991354 -0.391402 28 1 0 0.915612 -0.403894 -0.389122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505847 0.000000 3 C 2.531721 1.398084 0.000000 4 C 3.822979 2.441436 1.397104 0.000000 5 C 4.295694 2.790912 2.393005 1.391266 0.000000 6 C 3.796296 2.418195 2.767702 2.418379 1.386665 7 C 2.515972 1.391648 2.393764 2.791005 2.397493 8 H 2.701806 2.137873 3.375811 3.875280 3.381670 9 H 4.659729 3.397100 3.850344 3.397056 2.145269 10 H 5.379368 3.875009 3.375161 2.138103 1.084265 11 C 5.053478 3.819869 2.525628 1.504698 2.518747 12 H 5.500660 4.317707 3.036195 2.155868 3.070457 13 H 5.872685 4.548182 3.381279 2.141977 2.648136 14 H 5.066803 4.056855 2.691485 2.150988 3.362249 15 O 2.863373 2.400038 1.378268 2.385583 3.646809 16 C 3.213074 3.089928 2.364696 3.336064 4.527789 17 C 4.460217 3.995145 3.057528 3.481638 4.619609 18 C 5.313053 5.122422 4.423102 4.934770 5.963931 19 H 6.258917 5.910506 5.132730 5.400267 6.347506 20 H 5.678388 5.693125 4.984043 5.619652 6.761385 21 H 5.004313 4.966383 4.556615 5.209695 6.088733 22 H 4.426546 3.673795 2.786641 2.929615 3.858874 23 H 5.176061 4.605142 3.435141 3.598392 4.841195 24 H 3.739171 3.915774 3.238244 4.235242 5.494605 25 H 2.612358 2.783190 2.570528 3.716260 4.683043 26 H 1.090259 2.141275 3.356973 4.520941 4.762843 27 H 1.093033 2.162505 3.108242 4.377967 4.834085 28 H 1.089573 2.151036 2.668382 4.039448 4.785258 6 7 8 9 10 6 C 0.000000 7 C 1.385995 0.000000 8 H 2.145414 1.084500 0.000000 9 H 1.082643 2.144939 2.473095 0.000000 10 H 2.145239 3.381060 4.278534 2.472301 0.000000 11 C 3.798655 4.295498 5.379578 4.663126 2.708579 12 H 4.317379 4.812149 5.882132 5.147192 3.176295 13 H 4.015095 4.778029 5.839118 4.702991 2.424132 14 H 4.524264 4.788966 5.849321 5.459503 3.670564 15 O 4.145567 3.656455 4.532577 5.228155 4.519317 16 C 4.942028 4.351017 5.120030 5.996895 5.385769 17 C 5.271499 5.007836 5.866887 6.259130 5.265658 18 C 6.482392 6.113060 6.840928 7.415212 6.598922 19 H 6.968730 6.774523 7.536978 7.838052 6.837980 20 H 7.288601 6.817926 7.525386 8.268374 7.431539 21 H 6.383088 5.880630 6.470453 7.262327 6.801962 22 H 4.516313 4.436194 5.321149 5.432627 4.442986 23 H 5.717183 5.614421 6.559265 6.710334 5.346014 24 H 5.921819 5.255675 5.968190 6.989679 6.340329 25 H 4.799118 3.994065 4.588900 5.799226 5.631281 26 H 4.020133 2.669773 2.472688 4.716459 5.821273 27 H 4.293251 3.020931 3.076325 5.102692 5.905183 28 H 4.535062 3.380701 3.700282 5.476865 5.845698 11 12 13 14 15 11 C 0.000000 12 H 1.092856 0.000000 13 H 1.090001 1.762600 0.000000 14 H 1.088871 1.759021 1.774471 0.000000 15 O 2.830679 3.199857 3.831992 2.502596 0.000000 16 C 3.668764 3.622901 4.752862 3.433913 1.425080 17 C 3.426088 2.931895 4.476833 3.400569 2.456185 18 C 4.900395 4.266616 5.918209 4.879323 3.789176 19 H 5.183553 4.363206 6.107449 5.265268 4.614585 20 H 5.496662 4.942298 6.530901 5.270679 4.089694 21 H 5.462201 4.895811 6.488381 5.546885 4.104527 22 H 3.035607 2.450657 4.013401 3.359282 2.711431 23 H 3.084053 2.527331 4.068704 2.868768 2.685233 24 H 4.385917 4.366089 5.450073 3.910740 2.012064 25 H 4.383713 4.347162 5.442706 4.315737 2.073933 26 H 5.833829 6.381801 6.545734 5.866489 3.818312 27 H 5.576392 5.835035 6.467508 5.654294 3.340058 28 H 5.037922 5.516096 5.907224 4.817767 2.482213 16 17 18 19 20 16 C 0.000000 17 C 1.518663 0.000000 18 C 2.507686 1.525089 0.000000 19 H 3.463041 2.172472 1.089942 0.000000 20 H 2.764696 2.171822 1.092251 1.763153 0.000000 21 H 2.768578 2.170722 1.092046 1.762863 1.764466 22 H 2.141930 1.093831 2.160539 2.509685 3.073744 23 H 2.137930 1.092685 2.165192 2.512176 2.524764 24 H 1.092039 2.157981 2.763903 3.762870 2.571659 25 H 1.095461 2.152946 2.732087 3.739121 3.081955 26 H 4.290254 5.543190 6.390177 7.332332 6.744379 27 H 3.220684 4.345892 4.912290 5.857579 5.296533 28 H 2.867007 4.308010 5.169529 6.181352 5.343332 21 22 23 24 25 21 H 0.000000 22 H 2.513629 0.000000 23 H 3.075756 1.761309 0.000000 24 H 3.130979 3.053676 2.481757 0.000000 25 H 2.539668 2.496190 3.048471 1.768564 0.000000 26 H 6.032440 5.461111 6.238102 4.755471 3.686527 27 H 4.405866 4.317811 5.224656 3.752471 2.318486 28 H 5.005461 4.523156 4.895285 3.106979 2.488193 26 27 28 26 H 0.000000 27 H 1.759259 0.000000 28 H 1.771087 1.765601 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745982 2.569009 -0.412982 2 6 0 -1.180334 1.168144 -0.071672 3 6 0 -0.438571 0.057017 -0.483768 4 6 0 -0.876807 -1.248077 -0.245906 5 6 0 -2.064106 -1.425777 0.457204 6 6 0 -2.797227 -0.338968 0.909111 7 6 0 -2.358472 0.946906 0.635244 8 1 0 -2.945940 1.800805 0.954425 9 1 0 -3.720601 -0.494398 1.452561 10 1 0 -2.418195 -2.433617 0.642970 11 6 0 -0.093726 -2.431025 -0.747439 12 1 0 0.672053 -2.731773 -0.028089 13 1 0 -0.755348 -3.283203 -0.902851 14 1 0 0.411041 -2.197483 -1.683552 15 8 0 0.717521 0.240958 -1.211257 16 6 0 1.845208 0.669532 -0.452640 17 6 0 2.448134 -0.437596 0.394167 18 6 0 3.667740 0.064351 1.160004 19 1 0 4.107713 -0.727783 1.765744 20 1 0 4.437899 0.428914 0.476659 21 1 0 3.399544 0.885374 1.828253 22 1 0 1.691170 -0.805470 1.092838 23 1 0 2.721495 -1.270799 -0.257758 24 1 0 2.570315 1.025177 -1.187682 25 1 0 1.569027 1.516511 0.184845 26 1 0 -1.617822 3.198111 -0.594065 27 1 0 -0.178208 3.024924 0.402184 28 1 0 -0.119443 2.575953 -1.304368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2998080 0.7004806 0.5459326 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.63377 -10.58732 -10.58617 -10.54508 -10.54371 Alpha occ. eigenvalues -- -10.53411 -10.53347 -10.53342 -10.53285 -10.53028 Alpha occ. eigenvalues -- -10.52932 -10.52607 -1.17458 -0.96153 -0.88993 Alpha occ. eigenvalues -- -0.88287 -0.84849 -0.79627 -0.76876 -0.75804 Alpha occ. eigenvalues -- -0.69384 -0.66319 -0.65482 -0.59432 -0.56405 Alpha occ. eigenvalues -- -0.55378 -0.54179 -0.51159 -0.49805 -0.48809 Alpha occ. eigenvalues -- -0.48073 -0.47916 -0.46814 -0.46622 -0.45121 Alpha occ. eigenvalues -- -0.43626 -0.42856 -0.42145 -0.40771 -0.40674 Alpha occ. eigenvalues -- -0.39950 -0.38333 -0.34339 -0.29002 -0.28340 Alpha virt. eigenvalues -- 0.01243 0.01857 0.02060 0.02301 0.02856 Alpha virt. eigenvalues -- 0.03156 0.03796 0.03890 0.04894 0.05184 Alpha virt. eigenvalues -- 0.05352 0.06447 0.06698 0.07692 0.08029 Alpha virt. eigenvalues -- 0.08154 0.08707 0.09102 0.10152 0.10381 Alpha virt. eigenvalues -- 0.10695 0.11724 0.12773 0.13223 0.13482 Alpha virt. eigenvalues -- 0.14563 0.14788 0.15553 0.15695 0.16219 Alpha virt. eigenvalues -- 0.16516 0.17460 0.18176 0.18275 0.18541 Alpha virt. eigenvalues -- 0.18934 0.19732 0.20008 0.20851 0.20981 Alpha virt. eigenvalues -- 0.21459 0.22209 0.22373 0.22724 0.23257 Alpha virt. eigenvalues -- 0.23639 0.23912 0.24558 0.24793 0.25245 Alpha virt. eigenvalues -- 0.25928 0.26226 0.26370 0.26779 0.27371 Alpha virt. eigenvalues -- 0.27748 0.28264 0.29053 0.29385 0.29928 Alpha virt. eigenvalues -- 0.30479 0.31389 0.32021 0.32297 0.33652 Alpha virt. eigenvalues -- 0.34047 0.34682 0.34922 0.37595 0.38540 Alpha virt. eigenvalues -- 0.39585 0.39928 0.40428 0.41525 0.41667 Alpha virt. eigenvalues -- 0.42548 0.44465 0.46462 0.48032 0.48828 Alpha virt. eigenvalues -- 0.49673 0.50372 0.51172 0.52547 0.53174 Alpha virt. eigenvalues -- 0.54574 0.55233 0.56261 0.56933 0.57322 Alpha virt. eigenvalues -- 0.58116 0.58310 0.59264 0.60547 0.60879 Alpha virt. eigenvalues -- 0.61658 0.62775 0.63152 0.64296 0.64428 Alpha virt. eigenvalues -- 0.65490 0.66903 0.67071 0.67732 0.68824 Alpha virt. eigenvalues -- 0.69158 0.69685 0.69923 0.70246 0.70629 Alpha virt. eigenvalues -- 0.71446 0.72457 0.73147 0.73672 0.74663 Alpha virt. eigenvalues -- 0.75185 0.76777 0.77151 0.77473 0.77841 Alpha virt. eigenvalues -- 0.78861 0.79858 0.80003 0.80990 0.82060 Alpha virt. eigenvalues -- 0.83202 0.84249 0.84885 0.85497 0.86238 Alpha virt. eigenvalues -- 0.87173 0.87341 0.88743 0.89409 0.90999 Alpha virt. eigenvalues -- 0.91420 0.92632 0.93958 0.94886 0.95560 Alpha virt. eigenvalues -- 0.97271 0.98996 0.99868 1.02162 1.03330 Alpha virt. eigenvalues -- 1.04837 1.05522 1.06358 1.08116 1.09469 Alpha virt. eigenvalues -- 1.10296 1.11568 1.13528 1.14309 1.18099 Alpha virt. eigenvalues -- 1.19442 1.20342 1.21208 1.22008 1.23118 Alpha virt. eigenvalues -- 1.24008 1.25596 1.26800 1.27809 1.28942 Alpha virt. eigenvalues -- 1.29938 1.30884 1.31812 1.32401 1.33361 Alpha virt. eigenvalues -- 1.36083 1.36528 1.37489 1.38597 1.38961 Alpha virt. eigenvalues -- 1.40079 1.41039 1.41857 1.44684 1.45560 Alpha virt. eigenvalues -- 1.46666 1.47245 1.49122 1.50328 1.52431 Alpha virt. eigenvalues -- 1.53173 1.55675 1.56609 1.58877 1.62140 Alpha virt. eigenvalues -- 1.65262 1.66493 1.68101 1.70542 1.73787 Alpha virt. eigenvalues -- 1.75790 1.75981 1.77365 1.78235 1.80668 Alpha virt. eigenvalues -- 1.81960 1.82224 1.83312 1.85843 1.88248 Alpha virt. eigenvalues -- 1.89656 1.93704 1.94702 1.95061 1.97634 Alpha virt. eigenvalues -- 1.98359 1.99143 2.01286 2.05280 2.07014 Alpha virt. eigenvalues -- 2.12063 2.13206 2.15139 2.20490 2.22230 Alpha virt. eigenvalues -- 2.24035 2.25222 2.25939 2.28030 2.29020 Alpha virt. eigenvalues -- 2.31362 2.32716 2.33488 2.33824 2.35267 Alpha virt. eigenvalues -- 2.36691 2.37767 2.38658 2.39081 2.40252 Alpha virt. eigenvalues -- 2.41278 2.42120 2.42624 2.43638 2.47478 Alpha virt. eigenvalues -- 2.47915 2.48959 2.50576 2.55295 2.56575 Alpha virt. eigenvalues -- 2.60345 2.63426 2.67902 2.71304 2.71810 Alpha virt. eigenvalues -- 2.72742 2.73592 2.74123 2.75314 2.76636 Alpha virt. eigenvalues -- 2.77392 2.79405 2.80481 2.82028 2.82468 Alpha virt. eigenvalues -- 2.84753 2.88207 2.93605 2.93901 2.94506 Alpha virt. eigenvalues -- 2.97884 2.98723 3.00175 3.03394 3.05798 Alpha virt. eigenvalues -- 3.08974 3.11415 3.14763 3.16321 3.17349 Alpha virt. eigenvalues -- 3.19805 3.21365 3.22331 3.22584 3.24355 Alpha virt. eigenvalues -- 3.28421 3.29784 3.30847 3.32202 3.33120 Alpha virt. eigenvalues -- 3.34083 3.35114 3.35647 3.36082 3.38716 Alpha virt. eigenvalues -- 3.39333 3.39978 3.42110 3.43055 3.45523 Alpha virt. eigenvalues -- 3.46448 3.46931 3.48623 3.50973 3.51300 Alpha virt. eigenvalues -- 3.52674 3.54036 3.55998 3.57263 3.57473 Alpha virt. eigenvalues -- 3.58630 3.59737 3.60597 3.61748 3.62044 Alpha virt. eigenvalues -- 3.63873 3.65132 3.65683 3.66841 3.67943 Alpha virt. eigenvalues -- 3.68294 3.69775 3.70596 3.72729 3.73522 Alpha virt. eigenvalues -- 3.76620 3.79824 3.80705 3.82828 3.85214 Alpha virt. eigenvalues -- 3.86273 3.88435 3.90926 3.94619 3.95980 Alpha virt. eigenvalues -- 3.97196 4.03878 4.06202 4.07880 4.13093 Alpha virt. eigenvalues -- 4.16625 4.20342 4.23394 4.24838 4.26028 Alpha virt. eigenvalues -- 4.26210 4.29796 4.32961 4.33686 4.36220 Alpha virt. eigenvalues -- 4.39341 4.45041 4.51491 4.56498 4.64091 Alpha virt. eigenvalues -- 4.67973 4.85182 4.91129 5.27859 5.51119 Alpha virt. eigenvalues -- 5.59396 5.99154 7.05481 7.09774 7.21749 Alpha virt. eigenvalues -- 7.34920 7.54277 23.73403 23.99133 24.03077 Alpha virt. eigenvalues -- 24.05839 24.09125 24.12482 24.17665 24.21999 Alpha virt. eigenvalues -- 24.23464 24.28113 24.40216 50.18613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.082014 -0.521471 -0.169893 -0.433214 0.385775 0.012491 2 C -0.521471 9.063708 -0.626606 -2.098879 -0.000078 -0.208262 3 C -0.169893 -0.626606 9.491016 0.462753 -1.255490 -0.053554 4 C -0.433214 -2.098879 0.462753 8.099283 0.300495 -0.105634 5 C 0.385775 -0.000078 -1.255490 0.300495 7.634293 0.291308 6 C 0.012491 -0.208262 -0.053554 -0.105634 0.291308 5.319458 7 C -0.633221 0.656557 -1.707353 -0.038007 -0.768142 0.546798 8 H 0.022755 -0.030194 0.014602 -0.024564 0.035431 0.006394 9 H 0.003578 0.016225 -0.014069 0.011126 -0.014957 0.357354 10 H -0.002859 -0.025807 0.014535 -0.021517 0.302548 0.011712 11 C -0.236444 -0.531879 -0.237089 -0.179074 -0.650029 0.087734 12 H 0.001131 0.001954 -0.110809 0.061107 0.109008 -0.003743 13 H 0.000373 0.007696 0.069156 -0.091536 -0.059704 0.011069 14 H -0.000049 0.019616 0.093918 -0.153896 -0.064429 -0.003465 15 O -0.065968 -0.025668 0.546499 -0.255666 -0.059732 -0.017526 16 C -0.006201 -0.218534 -0.175890 0.182323 0.011725 0.007609 17 C -0.048197 0.224509 -0.050631 -0.144849 0.001269 -0.003254 18 C 0.020104 0.000662 -0.110961 0.060508 0.037810 -0.001652 19 H -0.000100 -0.003640 0.001437 0.003771 0.000289 0.000108 20 H 0.000768 0.005423 -0.000108 -0.005258 -0.000248 -0.000118 21 H -0.001783 -0.000516 0.002077 -0.000283 -0.000872 0.000322 22 H 0.003673 0.001306 0.012969 0.004297 -0.005595 -0.002915 23 H -0.002115 -0.016543 0.019853 -0.001245 -0.003428 0.001507 24 H 0.007883 -0.010965 0.021578 -0.002399 0.000828 -0.000060 25 H 0.022139 0.023035 -0.040180 -0.014915 0.004446 0.003770 26 H 0.409005 -0.080666 0.036614 0.002486 -0.000602 0.013661 27 H 0.330205 0.043727 -0.131345 0.001722 0.002196 -0.002651 28 H 0.478105 -0.189777 0.153003 0.023352 0.001124 -0.007158 7 8 9 10 11 12 1 C -0.633221 0.022755 0.003578 -0.002859 -0.236444 0.001131 2 C 0.656557 -0.030194 0.016225 -0.025807 -0.531879 0.001954 3 C -1.707353 0.014602 -0.014069 0.014535 -0.237089 -0.110809 4 C -0.038007 -0.024564 0.011126 -0.021517 -0.179074 0.061107 5 C -0.768142 0.035431 -0.014957 0.302548 -0.650029 0.109008 6 C 0.546798 0.006394 0.357354 0.011712 0.087734 -0.003743 7 C 7.570147 0.314491 -0.018949 0.035003 0.212210 0.004185 8 H 0.314491 0.543635 -0.004692 -0.000429 -0.002425 -0.000001 9 H -0.018949 -0.004692 0.546319 -0.004722 0.003013 0.000006 10 H 0.035003 -0.000429 -0.004722 0.544660 0.024000 0.000353 11 C 0.212210 -0.002425 0.003013 0.024000 7.019607 0.294805 12 H 0.004185 -0.000001 0.000006 0.000353 0.294805 0.526906 13 H -0.001183 0.000001 -0.000033 0.002283 0.425961 -0.024381 14 H 0.000948 -0.000002 0.000014 0.000111 0.487248 -0.032745 15 O -0.072383 -0.000643 0.000139 -0.000784 -0.144112 -0.004673 16 C -0.021456 0.000586 -0.000164 0.000022 -0.009761 -0.000601 17 C 0.058491 -0.000371 0.000121 -0.000212 0.026626 0.004554 18 C 0.000534 0.000051 -0.000002 0.000014 -0.054024 0.000122 19 H -0.000528 0.000000 0.000000 0.000000 -0.000426 -0.000011 20 H 0.000787 0.000000 0.000000 0.000000 0.001089 0.000013 21 H -0.001324 0.000000 0.000000 0.000000 -0.000287 0.000007 22 H 0.002240 -0.000005 0.000002 -0.000005 -0.005238 -0.001791 23 H -0.003080 0.000000 0.000000 0.000001 0.005868 -0.001285 24 H -0.002313 -0.000001 0.000000 -0.000001 0.000552 -0.000025 25 H 0.014146 0.000142 0.000000 -0.000012 -0.013290 0.000013 26 H -0.015698 0.001835 -0.000032 0.000000 0.000133 0.000000 27 H 0.122430 0.000289 0.000003 0.000000 0.001446 -0.000008 28 H -0.093098 -0.000010 0.000015 -0.000001 0.001755 0.000006 13 14 15 16 17 18 1 C 0.000373 -0.000049 -0.065968 -0.006201 -0.048197 0.020104 2 C 0.007696 0.019616 -0.025668 -0.218534 0.224509 0.000662 3 C 0.069156 0.093918 0.546499 -0.175890 -0.050631 -0.110961 4 C -0.091536 -0.153896 -0.255666 0.182323 -0.144849 0.060508 5 C -0.059704 -0.064429 -0.059732 0.011725 0.001269 0.037810 6 C 0.011069 -0.003465 -0.017526 0.007609 -0.003254 -0.001652 7 C -0.001183 0.000948 -0.072383 -0.021456 0.058491 0.000534 8 H 0.000001 -0.000002 -0.000643 0.000586 -0.000371 0.000051 9 H -0.000033 0.000014 0.000139 -0.000164 0.000121 -0.000002 10 H 0.002283 0.000111 -0.000784 0.000022 -0.000212 0.000014 11 C 0.425961 0.487248 -0.144112 -0.009761 0.026626 -0.054024 12 H -0.024381 -0.032745 -0.004673 -0.000601 0.004554 0.000122 13 H 0.513472 -0.018746 0.000504 -0.004130 0.006302 0.000857 14 H -0.018746 0.489769 0.002555 0.005860 -0.008212 -0.001646 15 O 0.000504 0.002555 8.389287 0.180198 -0.101592 0.029983 16 C -0.004130 0.005860 0.180198 5.570375 -0.058852 -0.032000 17 C 0.006302 -0.008212 -0.101592 -0.058852 5.447522 0.081208 18 C 0.000857 -0.001646 0.029983 -0.032000 0.081208 5.518393 19 H 0.000000 0.000010 -0.000549 0.039225 -0.074331 0.413886 20 H 0.000000 -0.000003 0.000199 -0.025555 -0.015241 0.407998 21 H 0.000001 -0.000003 -0.000311 -0.013394 -0.011131 0.399942 22 H -0.000021 0.000298 -0.002873 -0.029744 0.423746 -0.053575 23 H 0.000142 0.000045 0.002218 -0.076122 0.464879 -0.037706 24 H 0.000001 0.000001 -0.054619 0.449663 -0.039914 -0.018621 25 H 0.000022 -0.000120 -0.042018 0.405754 -0.047947 0.008985 26 H 0.000000 0.000000 -0.000571 0.003096 -0.000592 -0.000068 27 H -0.000001 0.000005 -0.003485 -0.010996 0.002508 0.000472 28 H -0.000001 0.000005 0.012830 -0.003957 0.002352 -0.000592 19 20 21 22 23 24 1 C -0.000100 0.000768 -0.001783 0.003673 -0.002115 0.007883 2 C -0.003640 0.005423 -0.000516 0.001306 -0.016543 -0.010965 3 C 0.001437 -0.000108 0.002077 0.012969 0.019853 0.021578 4 C 0.003771 -0.005258 -0.000283 0.004297 -0.001245 -0.002399 5 C 0.000289 -0.000248 -0.000872 -0.005595 -0.003428 0.000828 6 C 0.000108 -0.000118 0.000322 -0.002915 0.001507 -0.000060 7 C -0.000528 0.000787 -0.001324 0.002240 -0.003080 -0.002313 8 H 0.000000 0.000000 0.000000 -0.000005 0.000000 -0.000001 9 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 -0.000005 0.000001 -0.000001 11 C -0.000426 0.001089 -0.000287 -0.005238 0.005868 0.000552 12 H -0.000011 0.000013 0.000007 -0.001791 -0.001285 -0.000025 13 H 0.000000 0.000000 0.000001 -0.000021 0.000142 0.000001 14 H 0.000010 -0.000003 -0.000003 0.000298 0.000045 0.000001 15 O -0.000549 0.000199 -0.000311 -0.002873 0.002218 -0.054619 16 C 0.039225 -0.025555 -0.013394 -0.029744 -0.076122 0.449663 17 C -0.074331 -0.015241 -0.011131 0.423746 0.464879 -0.039914 18 C 0.413886 0.407998 0.399942 -0.053575 -0.037706 -0.018621 19 H 0.520299 -0.024622 -0.024404 -0.004641 -0.004008 -0.000386 20 H -0.024622 0.530217 -0.033389 0.007289 -0.006905 0.003623 21 H -0.024404 -0.033389 0.527810 -0.006869 0.006490 -0.000153 22 H -0.004641 0.007289 -0.006869 0.536457 -0.039872 0.006476 23 H -0.004008 -0.006905 0.006490 -0.039872 0.528501 -0.007178 24 H -0.000386 0.003623 -0.000153 0.006476 -0.007178 0.526101 25 H -0.000463 -0.000447 0.002793 -0.009318 0.006987 -0.037864 26 H 0.000000 0.000000 -0.000001 -0.000001 0.000001 -0.000035 27 H 0.000001 0.000004 -0.000023 0.000070 -0.000002 0.000121 28 H 0.000001 -0.000008 0.000010 -0.000003 -0.000007 -0.000275 25 26 27 28 1 C 0.022139 0.409005 0.330205 0.478105 2 C 0.023035 -0.080666 0.043727 -0.189777 3 C -0.040180 0.036614 -0.131345 0.153003 4 C -0.014915 0.002486 0.001722 0.023352 5 C 0.004446 -0.000602 0.002196 0.001124 6 C 0.003770 0.013661 -0.002651 -0.007158 7 C 0.014146 -0.015698 0.122430 -0.093098 8 H 0.000142 0.001835 0.000289 -0.000010 9 H 0.000000 -0.000032 0.000003 0.000015 10 H -0.000012 0.000000 0.000000 -0.000001 11 C -0.013290 0.000133 0.001446 0.001755 12 H 0.000013 0.000000 -0.000008 0.000006 13 H 0.000022 0.000000 -0.000001 -0.000001 14 H -0.000120 0.000000 0.000005 0.000005 15 O -0.042018 -0.000571 -0.003485 0.012830 16 C 0.405754 0.003096 -0.010996 -0.003957 17 C -0.047947 -0.000592 0.002508 0.002352 18 C 0.008985 -0.000068 0.000472 -0.000592 19 H -0.000463 0.000000 0.000001 0.000001 20 H -0.000447 0.000000 0.000004 -0.000008 21 H 0.002793 -0.000001 -0.000023 0.000010 22 H -0.009318 -0.000001 0.000070 -0.000003 23 H 0.006987 0.000001 -0.000002 -0.000007 24 H -0.037864 -0.000035 0.000121 -0.000275 25 H 0.571783 0.000438 0.000785 -0.004231 26 H 0.000438 0.513541 -0.025009 -0.019819 27 H 0.000785 -0.025009 0.517250 -0.031038 28 H -0.004231 -0.019819 -0.031038 0.496521 Mulliken charges: 1 1 C -0.658482 2 C 0.525070 3 C -0.256031 4 C 0.357714 5 C -0.235238 6 C -0.261303 7 C -0.162231 8 H 0.123127 9 H 0.119707 10 H 0.121109 11 C -0.527970 12 H 0.175903 13 H 0.161896 14 H 0.182912 15 O -0.311236 16 C -0.169077 17 C -0.138761 18 C -0.670683 19 H 0.159083 20 H 0.154493 21 H 0.155292 22 H 0.163644 23 H 0.163006 24 H 0.157986 25 H 0.145565 26 H 0.162285 27 H 0.181323 28 H 0.180896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133978 2 C 0.525070 3 C -0.256031 4 C 0.357714 5 C -0.114128 6 C -0.141596 7 C -0.039105 11 C -0.007258 15 O -0.311236 16 C 0.134474 17 C 0.187889 18 C -0.201815 Electronic spatial extent (au): = 2306.8022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8979 Y= 0.2469 Z= 0.9853 Tot= 1.3557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4523 YY= -69.3492 ZZ= -78.1585 XY= -0.0180 XZ= -1.6418 YZ= 0.1465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2010 YY= 3.3042 ZZ= -5.5052 XY= -0.0180 XZ= -1.6418 YZ= 0.1465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6128 YYY= -0.0676 ZZZ= -5.2421 XYY= -4.7510 XXY= 1.3019 XXZ= 6.2718 XZZ= 4.4119 YZZ= 0.5367 YYZ= -1.6690 XYZ= -0.5581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1869.2296 YYYY= -955.7889 ZZZZ= -359.3763 XXXY= -5.5275 XXXZ= -57.3849 YYYX= 1.4237 YYYZ= 0.3599 ZZZX= 0.8801 ZZZY= -0.2379 XXYY= -457.5933 XXZZ= -369.3672 YYZZ= -219.0254 XXYZ= -10.0715 YYXZ= -2.7934 ZZXY= -0.7725 N-N= 7.141812636392D+02 E-N=-2.599488969128D+03 KE= 5.019100288835D+02 B after Tr= 0.007031 0.009136 0.005522 Rot= 1.000000 -0.000515 -0.000672 0.000222 Ang= -0.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 C,4,B10,5,A9,6,D8,0 H,11,B11,4,A10,5,D9,0 H,11,B12,4,A11,5,D10,0 H,11,B13,4,A12,5,D11,0 O,3,B14,4,A13,5,D12,0 C,15,B15,3,A14,4,D13,0 C,16,B16,15,A15,3,D14,0 C,17,B17,16,A16,15,D15,0 H,18,B18,17,A17,16,D16,0 H,18,B19,17,A18,16,D17,0 H,18,B20,17,A19,16,D18,0 H,17,B21,16,A20,15,D19,0 H,17,B22,16,A21,15,D20,0 H,16,B23,17,A22,18,D21,0 H,16,B24,17,A23,18,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.50584742 B2=1.39808376 B3=1.39710356 B4=1.3912663 B5=1.38666474 B6=1.39164792 B7=1.08449977 B8=1.08264325 B9=1.08426476 B10=1.50469834 B11=1.09285579 B12=1.09000116 B13=1.08887064 B14=1.37826838 B15=1.42507971 B16=1.5186628 B17=1.52508876 B18=1.08994228 B19=1.09225052 B20=1.09204572 B21=1.09383095 B22=1.09268459 B23=1.09203939 B24=1.09546148 B25=1.09025902 B26=1.09303318 B27=1.08957254 A1=121.2985793 A2=121.72237844 A3=118.23204861 A4=121.04944384 A5=118.19930853 A6=118.87609378 A7=120.13140259 A8=120.00153523 A9=120.80779486 A10=111.1998493 A11=110.25924578 A12=111.0501412 A13=118.5315992 A14=115.01848519 A15=113.06329773 A16=110.95003816 A17=111.26542195 A18=111.0733283 A19=110.99766938 A20=109.06238108 A21=108.8163833 A22=110.43360631 A23=109.83170155 A24=110.10742775 A25=111.6431747 A26=110.92972291 D1=-175.86819693 D2=-2.00951137 D3=0.13048914 D4=2.37602325 D5=-179.59137987 D6=179.83643761 D7=-178.17339845 D8=-179.29492456 D9=-93.21978086 D10=26.17104674 D11=147.16597537 D12=-178.24919152 D13=-107.28254231 D14=74.39562498 D15=178.72358111 D16=-179.70888932 D17=-59.61318672 D18=60.26027274 D19=-59.85765095 D20=56.92270485 D21=60.94464529 D22=-57.9349691 D23=144.75458983 D24=-96.08004845 D25=24.41196055 1\1\GINC-COMPUTE-0-4\FOpt\RM062X\6-311+G(2d,p)\C11H16O1\ZDANOVSKAIA\26 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\8. 1,3 -Dimethyl-2-propoxybenzene\\0,1\C,-0.021492999,-0.0210249813,0.0021026 935\C,-0.0218813009,-0.0338867611,1.5078951376\C,1.1718753256,0.000179 8057,2.2348220855\C,1.1863340222,-0.0969004565,3.6284736694\C,-0.03175 31877,-0.1875744615,4.2945545227\C,-1.2302449419,-0.1847602186,3.59709 57865\C,-1.2188742333,-0.117880799,2.2127616863\H,-2.1511011032,-0.151 7748473,1.6596396293\H,-2.1695458953,-0.2586974661,4.1303531459\H,-0.0 338401378,-0.2696070447,5.3757096298\C,2.484190485,-0.1162964333,4.389 5974959\H,2.8222299457,0.897036611,4.6202904573\H,2.360323308,-0.64724 61025,5.3334470036\H,3.2699517831,-0.5990037379,3.8106224388\O,2.37586 22289,0.0534196116,1.566088366\C,2.7088523355,1.3290453027,1.025025642 3\C,3.1497560457,2.3267671397,2.0816673789\C,3.523753169,3.6626103668, 1.4479918001\H,3.8459662976,4.3811668395,2.2015364059\H,4.338921002,3. 5426287811,0.7309722589\H,2.6735340609,4.0952691511,0.9164866835\H,2.3 382315779,2.4667032039,2.801606329\H,4.0001028126,1.9100578674,2.62684 93444\H,3.5186503584,1.1407105779,0.316995113\H,1.8586569923,1.7327365 889,0.464457104\H,-0.8371338437,-0.6364703434,-0.3781889825\H,-0.16299 62168,0.9884379147,-0.3924641932\H,0.9189586501,-0.4068100002,-0.39018 41142\\Version=EM64L-G09RevD.01\State=1-A\HF=-503.9483674\RMSD=2.616e- 09\RMSF=4.299e-06\Dipole=0.0411967,0.5223235,-0.0999317\Quadrupole=1.2 684787,-3.4090071,2.1405284,1.9426583,0.6148925,-1.0846169\PG=C01 [X(C 11H16O1)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 8 hours 16 minutes 3.3 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 09:21:21 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" -------------------------------- 8. 1,3-Dimethyl-2-propoxybenzene -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.024839458,-0.0181090116,0.0031644147 C,0,-0.0252277599,-0.0309707914,1.5089568588 C,0,1.1685288666,0.0030957754,2.2358838067 C,0,1.1829875632,-0.0939844869,3.6295353906 C,0,-0.0350996467,-0.1846584918,4.2956162438 C,0,-1.2335914008,-0.181844249,3.5981575077 C,0,-1.2222206923,-0.1149648293,2.2138234075 H,0,-2.1544475622,-0.1488588777,1.6607013505 H,0,-2.1728923543,-0.2557814965,4.131414867 H,0,-0.0371865968,-0.266691075,5.376771351 C,0,2.480844026,-0.1133804636,4.3906592171 H,0,2.8188834868,0.8999525806,4.6213521785 H,0,2.356976849,-0.6443301329,5.3345087248 H,0,3.2666053242,-0.5960877682,3.8116841599 O,0,2.3725157699,0.0563355812,1.5671500872 C,0,2.7055058765,1.3319612724,1.0260873635 C,0,3.1464095867,2.3296831093,2.0827291001 C,0,3.52040671,3.6655263364,1.4490535212 H,0,3.8426198387,4.3840828091,2.202598127 H,0,4.335574543,3.5455447507,0.7320339801 H,0,2.6701876019,4.0981851207,0.9175484046 H,0,2.3348851189,2.4696191735,2.8026680502 H,0,3.9967563537,1.912973837,2.6279110656 H,0,3.5153038994,1.1436265476,0.3180568342 H,0,1.8553105334,1.7356525586,0.4655188252 H,0,-0.8404803027,-0.6335543738,-0.3771272613 H,0,-0.1663426758,0.9913538843,-0.391402472 H,0,0.9156121911,-0.4038940305,-0.3891223931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 calculate D2E/DX2 analytically ! ! R2 R(1,26) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3981 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3971 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.3783 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3913 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5047 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3867 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0843 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.386 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.09 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4251 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.5187 calculate D2E/DX2 analytically ! ! R21 R(16,24) 1.092 calculate D2E/DX2 analytically ! ! R22 R(16,25) 1.0955 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.5251 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.0938 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.0927 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.0899 calculate D2E/DX2 analytically ! ! R27 R(18,20) 1.0923 calculate D2E/DX2 analytically ! ! R28 R(18,21) 1.092 calculate D2E/DX2 analytically ! ! A1 A(2,1,26) 110.1074 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 111.6432 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 110.9297 calculate D2E/DX2 analytically ! ! A4 A(26,1,27) 107.3717 calculate D2E/DX2 analytically ! ! A5 A(26,1,28) 108.6794 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 107.9853 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.2986 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4786 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1993 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.7224 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 119.6399 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 118.5316 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.232 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.9576 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.8078 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.0494 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.9471 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0015 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.6948 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1314 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.1572 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.0549 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.8761 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.0565 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 111.1998 calculate D2E/DX2 analytically ! ! A26 A(4,11,13) 110.2592 calculate D2E/DX2 analytically ! ! A27 A(4,11,14) 111.0501 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.6996 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.4625 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.0559 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 115.0185 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 113.0633 calculate D2E/DX2 analytically ! ! A33 A(15,16,24) 105.3706 calculate D2E/DX2 analytically ! ! A34 A(15,16,25) 110.0477 calculate D2E/DX2 analytically ! ! A35 A(17,16,24) 110.4336 calculate D2E/DX2 analytically ! ! A36 A(17,16,25) 109.8317 calculate D2E/DX2 analytically ! ! A37 A(24,16,25) 107.8964 calculate D2E/DX2 analytically ! ! A38 A(16,17,18) 110.95 calculate D2E/DX2 analytically ! ! A39 A(16,17,22) 109.0624 calculate D2E/DX2 analytically ! ! A40 A(16,17,23) 108.8164 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 110.0815 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 110.5183 calculate D2E/DX2 analytically ! ! A43 A(22,17,23) 107.3234 calculate D2E/DX2 analytically ! ! A44 A(17,18,19) 111.2654 calculate D2E/DX2 analytically ! ! A45 A(17,18,20) 111.0733 calculate D2E/DX2 analytically ! ! A46 A(17,18,21) 110.9977 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 107.7967 calculate D2E/DX2 analytically ! ! A48 A(19,18,21) 107.7856 calculate D2E/DX2 analytically ! ! A49 A(20,18,21) 107.7623 calculate D2E/DX2 analytically ! ! D1 D(26,1,2,3) 144.7546 calculate D2E/DX2 analytically ! ! D2 D(26,1,2,7) -33.4499 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) -96.08 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,7) 85.7155 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 24.412 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,7) -153.7925 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -175.8682 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.3307 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 2.376 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,15) 178.575 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 177.3827 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.3322 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.8765 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.5914 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -2.0095 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 177.415 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) -178.2492 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,11) 1.1753 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,16) 76.3974 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,16) -107.2825 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.1305 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 179.6244 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.2949 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,10) 0.199 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 87.3705 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -153.2386 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -32.2437 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) -93.2198 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) 26.171 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 147.166 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) 1.3152 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,9) 179.8364 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,7) -178.1734 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,9) 0.3479 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,2) -0.9307 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 177.7691 calculate D2E/DX2 analytically ! ! D37 D(9,6,7,2) -179.4516 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,8) -0.7518 calculate D2E/DX2 analytically ! ! D39 D(3,15,16,17) 74.3956 calculate D2E/DX2 analytically ! ! D40 D(3,15,16,24) -164.9026 calculate D2E/DX2 analytically ! ! D41 D(3,15,16,25) -48.8265 calculate D2E/DX2 analytically ! ! D42 D(15,16,17,18) 178.7236 calculate D2E/DX2 analytically ! ! D43 D(15,16,17,22) -59.8577 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,23) 56.9227 calculate D2E/DX2 analytically ! ! D45 D(24,16,17,18) 60.9446 calculate D2E/DX2 analytically ! ! D46 D(24,16,17,22) -177.6366 calculate D2E/DX2 analytically ! ! D47 D(24,16,17,23) -60.8562 calculate D2E/DX2 analytically ! ! D48 D(25,16,17,18) -57.935 calculate D2E/DX2 analytically ! ! D49 D(25,16,17,22) 63.4838 calculate D2E/DX2 analytically ! ! D50 D(25,16,17,23) -179.7358 calculate D2E/DX2 analytically ! ! D51 D(16,17,18,19) -179.7089 calculate D2E/DX2 analytically ! ! D52 D(16,17,18,20) -59.6132 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,21) 60.2603 calculate D2E/DX2 analytically ! ! D54 D(22,17,18,19) 59.4725 calculate D2E/DX2 analytically ! ! D55 D(22,17,18,20) 179.5682 calculate D2E/DX2 analytically ! ! D56 D(22,17,18,21) -60.5583 calculate D2E/DX2 analytically ! ! D57 D(23,17,18,19) -58.9085 calculate D2E/DX2 analytically ! ! D58 D(23,17,18,20) 61.1872 calculate D2E/DX2 analytically ! ! D59 D(23,17,18,21) -178.9393 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024839 -0.018109 0.003164 2 6 0 -0.025228 -0.030971 1.508957 3 6 0 1.168529 0.003096 2.235884 4 6 0 1.182988 -0.093984 3.629535 5 6 0 -0.035100 -0.184658 4.295616 6 6 0 -1.233591 -0.181844 3.598158 7 6 0 -1.222221 -0.114965 2.213823 8 1 0 -2.154448 -0.148859 1.660701 9 1 0 -2.172892 -0.255781 4.131415 10 1 0 -0.037187 -0.266691 5.376771 11 6 0 2.480844 -0.113380 4.390659 12 1 0 2.818883 0.899953 4.621352 13 1 0 2.356977 -0.644330 5.334509 14 1 0 3.266605 -0.596088 3.811684 15 8 0 2.372516 0.056336 1.567150 16 6 0 2.705506 1.331961 1.026087 17 6 0 3.146410 2.329683 2.082729 18 6 0 3.520407 3.665526 1.449054 19 1 0 3.842620 4.384083 2.202598 20 1 0 4.335575 3.545545 0.732034 21 1 0 2.670188 4.098185 0.917548 22 1 0 2.334885 2.469619 2.802668 23 1 0 3.996756 1.912974 2.627911 24 1 0 3.515304 1.143627 0.318057 25 1 0 1.855311 1.735653 0.465519 26 1 0 -0.840480 -0.633554 -0.377127 27 1 0 -0.166343 0.991354 -0.391402 28 1 0 0.915612 -0.403894 -0.389122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505847 0.000000 3 C 2.531721 1.398084 0.000000 4 C 3.822979 2.441436 1.397104 0.000000 5 C 4.295694 2.790912 2.393005 1.391266 0.000000 6 C 3.796296 2.418195 2.767702 2.418379 1.386665 7 C 2.515972 1.391648 2.393764 2.791005 2.397493 8 H 2.701806 2.137873 3.375811 3.875280 3.381670 9 H 4.659729 3.397100 3.850344 3.397056 2.145269 10 H 5.379368 3.875009 3.375161 2.138103 1.084265 11 C 5.053478 3.819869 2.525628 1.504698 2.518747 12 H 5.500660 4.317707 3.036195 2.155868 3.070457 13 H 5.872685 4.548182 3.381279 2.141977 2.648136 14 H 5.066803 4.056855 2.691485 2.150988 3.362249 15 O 2.863373 2.400038 1.378268 2.385583 3.646809 16 C 3.213074 3.089928 2.364696 3.336064 4.527789 17 C 4.460217 3.995145 3.057528 3.481638 4.619609 18 C 5.313053 5.122422 4.423102 4.934770 5.963931 19 H 6.258917 5.910506 5.132730 5.400267 6.347506 20 H 5.678388 5.693125 4.984043 5.619652 6.761385 21 H 5.004313 4.966383 4.556615 5.209695 6.088733 22 H 4.426546 3.673795 2.786641 2.929615 3.858874 23 H 5.176061 4.605142 3.435141 3.598392 4.841195 24 H 3.739171 3.915774 3.238244 4.235242 5.494605 25 H 2.612358 2.783190 2.570528 3.716260 4.683043 26 H 1.090259 2.141275 3.356973 4.520941 4.762843 27 H 1.093033 2.162505 3.108242 4.377967 4.834085 28 H 1.089573 2.151036 2.668382 4.039448 4.785258 6 7 8 9 10 6 C 0.000000 7 C 1.385995 0.000000 8 H 2.145414 1.084500 0.000000 9 H 1.082643 2.144939 2.473095 0.000000 10 H 2.145239 3.381060 4.278534 2.472301 0.000000 11 C 3.798655 4.295498 5.379578 4.663126 2.708579 12 H 4.317379 4.812149 5.882132 5.147192 3.176295 13 H 4.015095 4.778029 5.839118 4.702991 2.424132 14 H 4.524264 4.788966 5.849321 5.459503 3.670564 15 O 4.145567 3.656455 4.532577 5.228155 4.519317 16 C 4.942028 4.351017 5.120030 5.996895 5.385769 17 C 5.271499 5.007836 5.866887 6.259130 5.265658 18 C 6.482392 6.113060 6.840928 7.415212 6.598922 19 H 6.968730 6.774523 7.536978 7.838052 6.837980 20 H 7.288601 6.817926 7.525386 8.268374 7.431539 21 H 6.383088 5.880630 6.470453 7.262327 6.801962 22 H 4.516313 4.436194 5.321149 5.432627 4.442986 23 H 5.717183 5.614421 6.559265 6.710334 5.346014 24 H 5.921819 5.255675 5.968190 6.989679 6.340329 25 H 4.799118 3.994065 4.588900 5.799226 5.631281 26 H 4.020133 2.669773 2.472688 4.716459 5.821273 27 H 4.293251 3.020931 3.076325 5.102692 5.905183 28 H 4.535062 3.380701 3.700282 5.476865 5.845698 11 12 13 14 15 11 C 0.000000 12 H 1.092856 0.000000 13 H 1.090001 1.762600 0.000000 14 H 1.088871 1.759021 1.774471 0.000000 15 O 2.830679 3.199857 3.831992 2.502596 0.000000 16 C 3.668764 3.622901 4.752862 3.433913 1.425080 17 C 3.426088 2.931895 4.476833 3.400569 2.456185 18 C 4.900395 4.266616 5.918209 4.879323 3.789176 19 H 5.183553 4.363206 6.107449 5.265268 4.614585 20 H 5.496662 4.942298 6.530901 5.270679 4.089694 21 H 5.462201 4.895811 6.488381 5.546885 4.104527 22 H 3.035607 2.450657 4.013401 3.359282 2.711431 23 H 3.084053 2.527331 4.068704 2.868768 2.685233 24 H 4.385917 4.366089 5.450073 3.910740 2.012064 25 H 4.383713 4.347162 5.442706 4.315737 2.073933 26 H 5.833829 6.381801 6.545734 5.866489 3.818312 27 H 5.576392 5.835035 6.467508 5.654294 3.340058 28 H 5.037922 5.516096 5.907224 4.817767 2.482213 16 17 18 19 20 16 C 0.000000 17 C 1.518663 0.000000 18 C 2.507686 1.525089 0.000000 19 H 3.463041 2.172472 1.089942 0.000000 20 H 2.764696 2.171822 1.092251 1.763153 0.000000 21 H 2.768578 2.170722 1.092046 1.762863 1.764466 22 H 2.141930 1.093831 2.160539 2.509685 3.073744 23 H 2.137930 1.092685 2.165192 2.512176 2.524764 24 H 1.092039 2.157981 2.763903 3.762870 2.571659 25 H 1.095461 2.152946 2.732087 3.739121 3.081955 26 H 4.290254 5.543190 6.390177 7.332332 6.744379 27 H 3.220684 4.345892 4.912290 5.857579 5.296533 28 H 2.867007 4.308010 5.169529 6.181352 5.343332 21 22 23 24 25 21 H 0.000000 22 H 2.513629 0.000000 23 H 3.075756 1.761309 0.000000 24 H 3.130979 3.053676 2.481757 0.000000 25 H 2.539668 2.496190 3.048471 1.768564 0.000000 26 H 6.032440 5.461111 6.238102 4.755471 3.686527 27 H 4.405866 4.317811 5.224656 3.752471 2.318486 28 H 5.005461 4.523156 4.895285 3.106979 2.488193 26 27 28 26 H 0.000000 27 H 1.759259 0.000000 28 H 1.771087 1.765601 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745982 2.569009 -0.412982 2 6 0 -1.180334 1.168144 -0.071672 3 6 0 -0.438571 0.057017 -0.483768 4 6 0 -0.876807 -1.248077 -0.245906 5 6 0 -2.064106 -1.425777 0.457204 6 6 0 -2.797227 -0.338968 0.909111 7 6 0 -2.358472 0.946906 0.635244 8 1 0 -2.945940 1.800805 0.954425 9 1 0 -3.720601 -0.494398 1.452561 10 1 0 -2.418195 -2.433617 0.642970 11 6 0 -0.093726 -2.431025 -0.747439 12 1 0 0.672053 -2.731773 -0.028089 13 1 0 -0.755348 -3.283203 -0.902851 14 1 0 0.411041 -2.197483 -1.683552 15 8 0 0.717521 0.240958 -1.211257 16 6 0 1.845208 0.669532 -0.452640 17 6 0 2.448134 -0.437596 0.394167 18 6 0 3.667740 0.064351 1.160004 19 1 0 4.107713 -0.727783 1.765744 20 1 0 4.437899 0.428914 0.476659 21 1 0 3.399544 0.885374 1.828253 22 1 0 1.691170 -0.805470 1.092838 23 1 0 2.721495 -1.270799 -0.257758 24 1 0 2.570315 1.025177 -1.187682 25 1 0 1.569027 1.516511 0.184845 26 1 0 -1.617822 3.198111 -0.594065 27 1 0 -0.178208 3.024924 0.402184 28 1 0 -0.119443 2.575953 -1.304368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2998080 0.7004806 0.5459326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.1812636392 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 420 RedAO= T EigKep= 1.93D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.21D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124618/Gau-16314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -503.948367440 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 419 NBasis= 420 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 419 NOA= 45 NOB= 45 NVA= 374 NVB= 374 **** Warning!!: The largest alpha MO coefficient is 0.16379112D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.93D-14 1.15D-09 XBig12= 9.06D+01 3.99D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.93D-14 1.15D-09 XBig12= 1.12D+01 5.74D-01. 84 vectors produced by pass 2 Test12= 1.93D-14 1.15D-09 XBig12= 1.65D-01 5.87D-02. 84 vectors produced by pass 3 Test12= 1.93D-14 1.15D-09 XBig12= 1.23D-03 6.40D-03. 84 vectors produced by pass 4 Test12= 1.93D-14 1.15D-09 XBig12= 8.01D-06 5.20D-04. 84 vectors produced by pass 5 Test12= 1.93D-14 1.15D-09 XBig12= 3.23D-08 2.26D-05. 51 vectors produced by pass 6 Test12= 1.93D-14 1.15D-09 XBig12= 1.39D-10 9.87D-07. 19 vectors produced by pass 7 Test12= 1.93D-14 1.15D-09 XBig12= 1.43D-12 1.43D-07. 19 vectors produced by pass 8 Test12= 1.93D-14 1.15D-09 XBig12= 1.38D-13 4.21D-08. 19 vectors produced by pass 9 Test12= 1.93D-14 1.15D-09 XBig12= 2.01D-14 1.97D-08. 16 vectors produced by pass 10 Test12= 1.93D-14 1.15D-09 XBig12= 9.69D-16 3.51D-09. 15 vectors produced by pass 11 Test12= 1.93D-14 1.15D-09 XBig12= 5.17D-16 3.00D-09. 8 vectors produced by pass 12 Test12= 1.93D-14 1.15D-09 XBig12= 2.28D-16 1.59D-09. 8 vectors produced by pass 13 Test12= 1.93D-14 1.15D-09 XBig12= 5.79D-15 8.29D-09. 8 vectors produced by pass 14 Test12= 1.93D-14 1.15D-09 XBig12= 1.14D-14 9.79D-09. 8 vectors produced by pass 15 Test12= 1.93D-14 1.15D-09 XBig12= 5.97D-15 7.11D-09. 8 vectors produced by pass 16 Test12= 1.93D-14 1.15D-09 XBig12= 6.75D-15 7.78D-09. 8 vectors produced by pass 17 Test12= 1.93D-14 1.15D-09 XBig12= 8.76D-15 8.52D-09. 8 vectors produced by pass 18 Test12= 1.93D-14 1.15D-09 XBig12= 5.65D-15 7.25D-09. 8 vectors produced by pass 19 Test12= 1.93D-14 1.15D-09 XBig12= 7.40D-15 7.79D-09. 8 vectors produced by pass 20 Test12= 1.93D-14 1.15D-09 XBig12= 5.01D-15 8.04D-09. 8 vectors produced by pass 21 Test12= 1.93D-14 1.15D-09 XBig12= 3.40D-15 5.31D-09. 8 vectors produced by pass 22 Test12= 1.93D-14 1.15D-09 XBig12= 4.95D-15 6.62D-09. 8 vectors produced by pass 23 Test12= 1.93D-14 1.15D-09 XBig12= 5.59D-15 5.89D-09. 8 vectors produced by pass 24 Test12= 1.93D-14 1.15D-09 XBig12= 3.75D-15 5.42D-09. 8 vectors produced by pass 25 Test12= 1.93D-14 1.15D-09 XBig12= 5.46D-15 5.78D-09. 7 vectors produced by pass 26 Test12= 1.93D-14 1.15D-09 XBig12= 3.02D-15 3.65D-09. 7 vectors produced by pass 27 Test12= 1.93D-14 1.15D-09 XBig12= 4.24D-15 5.12D-09. 7 vectors produced by pass 28 Test12= 1.93D-14 1.15D-09 XBig12= 1.56D-15 2.79D-09. 7 vectors produced by pass 29 Test12= 1.93D-14 1.15D-09 XBig12= 3.38D-15 4.62D-09. 7 vectors produced by pass 30 Test12= 1.93D-14 1.15D-09 XBig12= 3.40D-15 5.41D-09. 7 vectors produced by pass 31 Test12= 1.93D-14 1.15D-09 XBig12= 1.72D-15 3.90D-09. 7 vectors produced by pass 32 Test12= 1.93D-14 1.15D-09 XBig12= 3.16D-15 4.67D-09. 7 vectors produced by pass 33 Test12= 1.93D-14 1.15D-09 XBig12= 2.92D-15 4.56D-09. 6 vectors produced by pass 34 Test12= 1.93D-14 1.15D-09 XBig12= 1.41D-15 2.74D-09. 6 vectors produced by pass 35 Test12= 1.93D-14 1.15D-09 XBig12= 3.45D-15 5.08D-09. 5 vectors produced by pass 36 Test12= 1.93D-14 1.15D-09 XBig12= 1.64D-15 2.89D-09. 5 vectors produced by pass 37 Test12= 1.93D-14 1.15D-09 XBig12= 3.27D-15 4.32D-09. 5 vectors produced by pass 38 Test12= 1.93D-14 1.15D-09 XBig12= 1.31D-15 2.49D-09. 5 vectors produced by pass 39 Test12= 1.93D-14 1.15D-09 XBig12= 2.19D-15 3.73D-09. 5 vectors produced by pass 40 Test12= 1.93D-14 1.15D-09 XBig12= 1.76D-15 3.41D-09. 3 vectors produced by pass 41 Test12= 1.93D-14 1.15D-09 XBig12= 1.07D-15 2.49D-09. 3 vectors produced by pass 42 Test12= 1.93D-14 1.15D-09 XBig12= 2.79D-15 4.01D-09. 2 vectors produced by pass 43 Test12= 1.93D-14 1.15D-09 XBig12= 9.03D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 856 with 87 vectors. Isotropic polarizability for W= 0.000000 130.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.63377 -10.58732 -10.58617 -10.54508 -10.54371 Alpha occ. eigenvalues -- -10.53411 -10.53347 -10.53342 -10.53285 -10.53028 Alpha occ. eigenvalues -- -10.52932 -10.52607 -1.17458 -0.96153 -0.88993 Alpha occ. eigenvalues -- -0.88287 -0.84849 -0.79627 -0.76876 -0.75804 Alpha occ. eigenvalues -- -0.69384 -0.66319 -0.65482 -0.59432 -0.56405 Alpha occ. eigenvalues -- -0.55378 -0.54179 -0.51159 -0.49805 -0.48809 Alpha occ. eigenvalues -- -0.48073 -0.47916 -0.46814 -0.46622 -0.45121 Alpha occ. eigenvalues -- -0.43626 -0.42856 -0.42145 -0.40771 -0.40674 Alpha occ. eigenvalues -- -0.39950 -0.38333 -0.34339 -0.29002 -0.28340 Alpha virt. eigenvalues -- 0.01243 0.01857 0.02060 0.02301 0.02856 Alpha virt. eigenvalues -- 0.03156 0.03796 0.03890 0.04894 0.05184 Alpha virt. eigenvalues -- 0.05352 0.06447 0.06698 0.07692 0.08029 Alpha virt. eigenvalues -- 0.08154 0.08707 0.09102 0.10152 0.10381 Alpha virt. eigenvalues -- 0.10695 0.11724 0.12773 0.13223 0.13482 Alpha virt. eigenvalues -- 0.14563 0.14788 0.15553 0.15695 0.16219 Alpha virt. eigenvalues -- 0.16516 0.17460 0.18176 0.18275 0.18541 Alpha virt. eigenvalues -- 0.18934 0.19732 0.20008 0.20851 0.20981 Alpha virt. eigenvalues -- 0.21459 0.22209 0.22373 0.22724 0.23257 Alpha virt. eigenvalues -- 0.23639 0.23912 0.24558 0.24793 0.25245 Alpha virt. eigenvalues -- 0.25928 0.26226 0.26370 0.26779 0.27371 Alpha virt. eigenvalues -- 0.27748 0.28264 0.29053 0.29385 0.29928 Alpha virt. eigenvalues -- 0.30479 0.31389 0.32021 0.32297 0.33652 Alpha virt. eigenvalues -- 0.34047 0.34682 0.34922 0.37595 0.38540 Alpha virt. eigenvalues -- 0.39585 0.39928 0.40428 0.41525 0.41667 Alpha virt. eigenvalues -- 0.42548 0.44465 0.46462 0.48032 0.48828 Alpha virt. eigenvalues -- 0.49673 0.50372 0.51172 0.52547 0.53174 Alpha virt. eigenvalues -- 0.54574 0.55233 0.56261 0.56933 0.57322 Alpha virt. eigenvalues -- 0.58116 0.58310 0.59264 0.60547 0.60879 Alpha virt. eigenvalues -- 0.61658 0.62775 0.63152 0.64296 0.64428 Alpha virt. eigenvalues -- 0.65490 0.66903 0.67071 0.67732 0.68824 Alpha virt. eigenvalues -- 0.69158 0.69685 0.69923 0.70246 0.70629 Alpha virt. eigenvalues -- 0.71446 0.72457 0.73147 0.73672 0.74663 Alpha virt. eigenvalues -- 0.75185 0.76777 0.77151 0.77473 0.77841 Alpha virt. eigenvalues -- 0.78861 0.79858 0.80003 0.80990 0.82060 Alpha virt. eigenvalues -- 0.83202 0.84249 0.84885 0.85497 0.86238 Alpha virt. eigenvalues -- 0.87173 0.87341 0.88743 0.89409 0.90999 Alpha virt. eigenvalues -- 0.91420 0.92632 0.93958 0.94886 0.95560 Alpha virt. eigenvalues -- 0.97271 0.98996 0.99868 1.02162 1.03330 Alpha virt. eigenvalues -- 1.04837 1.05522 1.06358 1.08116 1.09469 Alpha virt. eigenvalues -- 1.10296 1.11568 1.13528 1.14309 1.18099 Alpha virt. eigenvalues -- 1.19442 1.20342 1.21208 1.22008 1.23118 Alpha virt. eigenvalues -- 1.24008 1.25596 1.26800 1.27809 1.28942 Alpha virt. eigenvalues -- 1.29938 1.30884 1.31812 1.32401 1.33361 Alpha virt. eigenvalues -- 1.36083 1.36528 1.37489 1.38597 1.38961 Alpha virt. eigenvalues -- 1.40079 1.41039 1.41857 1.44684 1.45560 Alpha virt. eigenvalues -- 1.46666 1.47245 1.49122 1.50328 1.52431 Alpha virt. eigenvalues -- 1.53173 1.55675 1.56609 1.58877 1.62140 Alpha virt. eigenvalues -- 1.65262 1.66493 1.68101 1.70542 1.73787 Alpha virt. eigenvalues -- 1.75790 1.75981 1.77365 1.78235 1.80668 Alpha virt. eigenvalues -- 1.81960 1.82224 1.83312 1.85843 1.88248 Alpha virt. eigenvalues -- 1.89656 1.93704 1.94702 1.95061 1.97634 Alpha virt. eigenvalues -- 1.98359 1.99143 2.01286 2.05280 2.07014 Alpha virt. eigenvalues -- 2.12063 2.13206 2.15139 2.20490 2.22230 Alpha virt. eigenvalues -- 2.24035 2.25222 2.25939 2.28030 2.29020 Alpha virt. eigenvalues -- 2.31362 2.32716 2.33488 2.33824 2.35267 Alpha virt. eigenvalues -- 2.36691 2.37767 2.38658 2.39081 2.40252 Alpha virt. eigenvalues -- 2.41278 2.42120 2.42624 2.43638 2.47478 Alpha virt. eigenvalues -- 2.47915 2.48959 2.50576 2.55295 2.56575 Alpha virt. eigenvalues -- 2.60345 2.63426 2.67902 2.71304 2.71810 Alpha virt. eigenvalues -- 2.72742 2.73592 2.74123 2.75314 2.76636 Alpha virt. eigenvalues -- 2.77392 2.79405 2.80481 2.82028 2.82468 Alpha virt. eigenvalues -- 2.84753 2.88207 2.93605 2.93901 2.94506 Alpha virt. eigenvalues -- 2.97884 2.98723 3.00175 3.03394 3.05798 Alpha virt. eigenvalues -- 3.08974 3.11415 3.14763 3.16321 3.17349 Alpha virt. eigenvalues -- 3.19805 3.21365 3.22331 3.22584 3.24355 Alpha virt. eigenvalues -- 3.28421 3.29784 3.30847 3.32202 3.33120 Alpha virt. eigenvalues -- 3.34083 3.35114 3.35647 3.36082 3.38716 Alpha virt. eigenvalues -- 3.39333 3.39978 3.42110 3.43055 3.45523 Alpha virt. eigenvalues -- 3.46448 3.46931 3.48623 3.50973 3.51300 Alpha virt. eigenvalues -- 3.52674 3.54036 3.55998 3.57263 3.57473 Alpha virt. eigenvalues -- 3.58630 3.59737 3.60597 3.61748 3.62044 Alpha virt. eigenvalues -- 3.63873 3.65132 3.65683 3.66841 3.67943 Alpha virt. eigenvalues -- 3.68294 3.69775 3.70596 3.72729 3.73522 Alpha virt. eigenvalues -- 3.76620 3.79824 3.80705 3.82828 3.85214 Alpha virt. eigenvalues -- 3.86273 3.88435 3.90926 3.94619 3.95980 Alpha virt. eigenvalues -- 3.97196 4.03878 4.06202 4.07880 4.13093 Alpha virt. eigenvalues -- 4.16625 4.20342 4.23394 4.24838 4.26028 Alpha virt. eigenvalues -- 4.26210 4.29796 4.32961 4.33686 4.36220 Alpha virt. eigenvalues -- 4.39341 4.45041 4.51491 4.56498 4.64091 Alpha virt. eigenvalues -- 4.67973 4.85182 4.91129 5.27859 5.51119 Alpha virt. eigenvalues -- 5.59396 5.99154 7.05481 7.09774 7.21749 Alpha virt. eigenvalues -- 7.34920 7.54277 23.73403 23.99133 24.03077 Alpha virt. eigenvalues -- 24.05839 24.09125 24.12482 24.17665 24.21999 Alpha virt. eigenvalues -- 24.23464 24.28113 24.40216 50.18613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.082014 -0.521471 -0.169893 -0.433214 0.385775 0.012491 2 C -0.521471 9.063708 -0.626606 -2.098879 -0.000078 -0.208262 3 C -0.169893 -0.626606 9.491016 0.462753 -1.255491 -0.053554 4 C -0.433214 -2.098879 0.462753 8.099283 0.300495 -0.105634 5 C 0.385775 -0.000078 -1.255491 0.300495 7.634293 0.291308 6 C 0.012491 -0.208262 -0.053554 -0.105634 0.291308 5.319458 7 C -0.633221 0.656557 -1.707353 -0.038007 -0.768142 0.546798 8 H 0.022755 -0.030194 0.014602 -0.024564 0.035431 0.006394 9 H 0.003578 0.016225 -0.014069 0.011126 -0.014957 0.357354 10 H -0.002859 -0.025807 0.014535 -0.021517 0.302548 0.011712 11 C -0.236444 -0.531879 -0.237089 -0.179074 -0.650029 0.087734 12 H 0.001131 0.001954 -0.110809 0.061107 0.109008 -0.003743 13 H 0.000373 0.007696 0.069157 -0.091536 -0.059704 0.011069 14 H -0.000049 0.019616 0.093918 -0.153896 -0.064429 -0.003465 15 O -0.065968 -0.025668 0.546498 -0.255666 -0.059732 -0.017526 16 C -0.006201 -0.218534 -0.175890 0.182323 0.011725 0.007609 17 C -0.048197 0.224509 -0.050631 -0.144849 0.001269 -0.003254 18 C 0.020104 0.000662 -0.110961 0.060508 0.037810 -0.001652 19 H -0.000100 -0.003640 0.001437 0.003771 0.000289 0.000108 20 H 0.000768 0.005423 -0.000108 -0.005258 -0.000248 -0.000118 21 H -0.001783 -0.000516 0.002077 -0.000283 -0.000872 0.000322 22 H 0.003673 0.001306 0.012969 0.004297 -0.005596 -0.002915 23 H -0.002115 -0.016543 0.019853 -0.001245 -0.003428 0.001507 24 H 0.007883 -0.010965 0.021578 -0.002399 0.000828 -0.000060 25 H 0.022139 0.023035 -0.040180 -0.014915 0.004446 0.003770 26 H 0.409005 -0.080666 0.036614 0.002486 -0.000602 0.013661 27 H 0.330205 0.043727 -0.131345 0.001722 0.002196 -0.002651 28 H 0.478105 -0.189777 0.153003 0.023352 0.001124 -0.007158 7 8 9 10 11 12 1 C -0.633221 0.022755 0.003578 -0.002859 -0.236444 0.001131 2 C 0.656557 -0.030194 0.016225 -0.025807 -0.531879 0.001954 3 C -1.707353 0.014602 -0.014069 0.014535 -0.237089 -0.110809 4 C -0.038007 -0.024564 0.011126 -0.021517 -0.179074 0.061107 5 C -0.768142 0.035431 -0.014957 0.302548 -0.650029 0.109008 6 C 0.546798 0.006394 0.357354 0.011712 0.087734 -0.003743 7 C 7.570147 0.314491 -0.018949 0.035003 0.212210 0.004185 8 H 0.314491 0.543635 -0.004692 -0.000429 -0.002425 -0.000001 9 H -0.018949 -0.004692 0.546319 -0.004722 0.003013 0.000006 10 H 0.035003 -0.000429 -0.004722 0.544660 0.024000 0.000353 11 C 0.212210 -0.002425 0.003013 0.024000 7.019607 0.294805 12 H 0.004185 -0.000001 0.000006 0.000353 0.294805 0.526906 13 H -0.001183 0.000001 -0.000033 0.002283 0.425961 -0.024381 14 H 0.000948 -0.000002 0.000014 0.000111 0.487248 -0.032745 15 O -0.072383 -0.000643 0.000139 -0.000784 -0.144112 -0.004673 16 C -0.021456 0.000586 -0.000164 0.000022 -0.009761 -0.000601 17 C 0.058490 -0.000371 0.000121 -0.000212 0.026626 0.004554 18 C 0.000534 0.000051 -0.000002 0.000014 -0.054024 0.000122 19 H -0.000528 0.000000 0.000000 0.000000 -0.000426 -0.000011 20 H 0.000787 0.000000 0.000000 0.000000 0.001089 0.000013 21 H -0.001324 0.000000 0.000000 0.000000 -0.000287 0.000007 22 H 0.002240 -0.000005 0.000002 -0.000005 -0.005238 -0.001791 23 H -0.003080 0.000000 0.000000 0.000001 0.005868 -0.001285 24 H -0.002313 -0.000001 0.000000 -0.000001 0.000552 -0.000025 25 H 0.014146 0.000142 0.000000 -0.000012 -0.013290 0.000013 26 H -0.015698 0.001835 -0.000032 0.000000 0.000133 0.000000 27 H 0.122430 0.000289 0.000003 0.000000 0.001446 -0.000008 28 H -0.093098 -0.000010 0.000015 -0.000001 0.001755 0.000006 13 14 15 16 17 18 1 C 0.000373 -0.000049 -0.065968 -0.006201 -0.048197 0.020104 2 C 0.007696 0.019616 -0.025668 -0.218534 0.224509 0.000662 3 C 0.069157 0.093918 0.546498 -0.175890 -0.050631 -0.110961 4 C -0.091536 -0.153896 -0.255666 0.182323 -0.144849 0.060508 5 C -0.059704 -0.064429 -0.059732 0.011725 0.001269 0.037810 6 C 0.011069 -0.003465 -0.017526 0.007609 -0.003254 -0.001652 7 C -0.001183 0.000948 -0.072383 -0.021456 0.058490 0.000534 8 H 0.000001 -0.000002 -0.000643 0.000586 -0.000371 0.000051 9 H -0.000033 0.000014 0.000139 -0.000164 0.000121 -0.000002 10 H 0.002283 0.000111 -0.000784 0.000022 -0.000212 0.000014 11 C 0.425961 0.487248 -0.144112 -0.009761 0.026626 -0.054024 12 H -0.024381 -0.032745 -0.004673 -0.000601 0.004554 0.000122 13 H 0.513472 -0.018746 0.000504 -0.004130 0.006302 0.000857 14 H -0.018746 0.489769 0.002555 0.005860 -0.008212 -0.001646 15 O 0.000504 0.002555 8.389287 0.180198 -0.101592 0.029983 16 C -0.004130 0.005860 0.180198 5.570375 -0.058852 -0.032000 17 C 0.006302 -0.008212 -0.101592 -0.058852 5.447522 0.081208 18 C 0.000857 -0.001646 0.029983 -0.032000 0.081208 5.518393 19 H 0.000000 0.000010 -0.000549 0.039225 -0.074331 0.413886 20 H 0.000000 -0.000003 0.000199 -0.025555 -0.015241 0.407998 21 H 0.000001 -0.000003 -0.000311 -0.013394 -0.011131 0.399942 22 H -0.000021 0.000298 -0.002873 -0.029744 0.423746 -0.053575 23 H 0.000142 0.000045 0.002218 -0.076122 0.464879 -0.037706 24 H 0.000001 0.000001 -0.054619 0.449663 -0.039914 -0.018621 25 H 0.000022 -0.000120 -0.042018 0.405754 -0.047947 0.008985 26 H 0.000000 0.000000 -0.000571 0.003096 -0.000592 -0.000068 27 H -0.000001 0.000005 -0.003485 -0.010996 0.002508 0.000472 28 H -0.000001 0.000005 0.012830 -0.003957 0.002352 -0.000592 19 20 21 22 23 24 1 C -0.000100 0.000768 -0.001783 0.003673 -0.002115 0.007883 2 C -0.003640 0.005423 -0.000516 0.001306 -0.016543 -0.010965 3 C 0.001437 -0.000108 0.002077 0.012969 0.019853 0.021578 4 C 0.003771 -0.005258 -0.000283 0.004297 -0.001245 -0.002399 5 C 0.000289 -0.000248 -0.000872 -0.005596 -0.003428 0.000828 6 C 0.000108 -0.000118 0.000322 -0.002915 0.001507 -0.000060 7 C -0.000528 0.000787 -0.001324 0.002240 -0.003080 -0.002313 8 H 0.000000 0.000000 0.000000 -0.000005 0.000000 -0.000001 9 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 -0.000005 0.000001 -0.000001 11 C -0.000426 0.001089 -0.000287 -0.005238 0.005868 0.000552 12 H -0.000011 0.000013 0.000007 -0.001791 -0.001285 -0.000025 13 H 0.000000 0.000000 0.000001 -0.000021 0.000142 0.000001 14 H 0.000010 -0.000003 -0.000003 0.000298 0.000045 0.000001 15 O -0.000549 0.000199 -0.000311 -0.002873 0.002218 -0.054619 16 C 0.039225 -0.025555 -0.013394 -0.029744 -0.076122 0.449663 17 C -0.074331 -0.015241 -0.011131 0.423746 0.464879 -0.039914 18 C 0.413886 0.407998 0.399942 -0.053575 -0.037706 -0.018621 19 H 0.520299 -0.024622 -0.024404 -0.004641 -0.004008 -0.000386 20 H -0.024622 0.530217 -0.033389 0.007289 -0.006905 0.003623 21 H -0.024404 -0.033389 0.527810 -0.006869 0.006490 -0.000153 22 H -0.004641 0.007289 -0.006869 0.536457 -0.039872 0.006476 23 H -0.004008 -0.006905 0.006490 -0.039872 0.528501 -0.007178 24 H -0.000386 0.003623 -0.000153 0.006476 -0.007178 0.526101 25 H -0.000463 -0.000447 0.002793 -0.009318 0.006987 -0.037864 26 H 0.000000 0.000000 -0.000001 -0.000001 0.000001 -0.000035 27 H 0.000001 0.000004 -0.000023 0.000070 -0.000002 0.000121 28 H 0.000001 -0.000008 0.000010 -0.000003 -0.000007 -0.000275 25 26 27 28 1 C 0.022139 0.409005 0.330205 0.478105 2 C 0.023035 -0.080666 0.043727 -0.189777 3 C -0.040180 0.036614 -0.131345 0.153003 4 C -0.014915 0.002486 0.001722 0.023352 5 C 0.004446 -0.000602 0.002196 0.001124 6 C 0.003770 0.013661 -0.002651 -0.007158 7 C 0.014146 -0.015698 0.122430 -0.093098 8 H 0.000142 0.001835 0.000289 -0.000010 9 H 0.000000 -0.000032 0.000003 0.000015 10 H -0.000012 0.000000 0.000000 -0.000001 11 C -0.013290 0.000133 0.001446 0.001755 12 H 0.000013 0.000000 -0.000008 0.000006 13 H 0.000022 0.000000 -0.000001 -0.000001 14 H -0.000120 0.000000 0.000005 0.000005 15 O -0.042018 -0.000571 -0.003485 0.012830 16 C 0.405754 0.003096 -0.010996 -0.003957 17 C -0.047947 -0.000592 0.002508 0.002352 18 C 0.008985 -0.000068 0.000472 -0.000592 19 H -0.000463 0.000000 0.000001 0.000001 20 H -0.000447 0.000000 0.000004 -0.000008 21 H 0.002793 -0.000001 -0.000023 0.000010 22 H -0.009318 -0.000001 0.000070 -0.000003 23 H 0.006987 0.000001 -0.000002 -0.000007 24 H -0.037864 -0.000035 0.000121 -0.000275 25 H 0.571783 0.000438 0.000785 -0.004231 26 H 0.000438 0.513541 -0.025009 -0.019819 27 H 0.000785 -0.025009 0.517250 -0.031038 28 H -0.004231 -0.019819 -0.031038 0.496521 Mulliken charges: 1 1 C -0.658482 2 C 0.525070 3 C -0.256031 4 C 0.357714 5 C -0.235238 6 C -0.261303 7 C -0.162231 8 H 0.123127 9 H 0.119707 10 H 0.121109 11 C -0.527970 12 H 0.175903 13 H 0.161896 14 H 0.182912 15 O -0.311236 16 C -0.169077 17 C -0.138761 18 C -0.670683 19 H 0.159083 20 H 0.154493 21 H 0.155292 22 H 0.163644 23 H 0.163006 24 H 0.157986 25 H 0.145565 26 H 0.162285 27 H 0.181323 28 H 0.180896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133978 2 C 0.525070 3 C -0.256031 4 C 0.357714 5 C -0.114129 6 C -0.141596 7 C -0.039105 11 C -0.007258 15 O -0.311236 16 C 0.134474 17 C 0.187889 18 C -0.201815 APT charges: 1 1 C 0.020683 2 C 0.014391 3 C 0.379863 4 C 0.007731 5 C -0.064253 6 C -0.061051 7 C -0.068584 8 H 0.033640 9 H 0.035906 10 H 0.035367 11 C 0.022596 12 H -0.008419 13 H -0.002624 14 H 0.021730 15 O -0.843697 16 C 0.532546 17 C 0.005875 18 C 0.050906 19 H -0.010928 20 H -0.014058 21 H -0.008010 22 H -0.014555 23 H -0.016023 24 H -0.031934 25 H -0.030698 26 H 0.000193 27 H -0.009019 28 H 0.022427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034284 2 C 0.014391 3 C 0.379863 4 C 0.007731 5 C -0.028886 6 C -0.025146 7 C -0.034944 11 C 0.033283 15 O -0.843697 16 C 0.469914 17 C -0.024703 18 C 0.017911 Electronic spatial extent (au): = 2306.8022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8979 Y= 0.2469 Z= 0.9853 Tot= 1.3557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4523 YY= -69.3492 ZZ= -78.1585 XY= -0.0180 XZ= -1.6418 YZ= 0.1465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2010 YY= 3.3042 ZZ= -5.5052 XY= -0.0180 XZ= -1.6418 YZ= 0.1465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6128 YYY= -0.0676 ZZZ= -5.2421 XYY= -4.7510 XXY= 1.3019 XXZ= 6.2718 XZZ= 4.4119 YZZ= 0.5367 YYZ= -1.6690 XYZ= -0.5581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1869.2296 YYYY= -955.7889 ZZZZ= -359.3763 XXXY= -5.5275 XXXZ= -57.3849 YYYX= 1.4237 YYYZ= 0.3599 ZZZX= 0.8801 ZZZY= -0.2379 XXYY= -457.5933 XXZZ= -369.3672 YYZZ= -219.0254 XXYZ= -10.0715 YYXZ= -2.7934 ZZXY= -0.7725 N-N= 7.141812636392D+02 E-N=-2.599488969926D+03 KE= 5.019100293388D+02 Exact polarizability: 147.637 0.692 143.655 -13.398 0.331 100.025 Approx polarizability: 168.579 0.817 179.315 -22.207 0.716 136.937 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 --- -0.0003 -0.0002 0.0007 8.9540 10.6147 11.6760 Low frequencies --- 52.7649 59.3009 101.6809 Diagonal vibrational polarizability: 9.2179395 8.4408234 8.1253576 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 -- 52.5867 59.1970 101.6613 Red. masses -- 2.6606 2.4057 1.8197 Frc consts -- 0.0043 0.0050 0.0111 IR Inten -- 0.1760 0.7079 0.1653 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.02 -0.05 0.02 -0.05 0.06 0.00 0.13 2 6 0.07 -0.02 0.03 -0.01 0.01 -0.03 0.02 -0.01 0.04 3 6 0.01 -0.03 -0.03 0.01 0.03 -0.05 0.01 -0.01 0.01 4 6 -0.03 -0.02 -0.05 0.06 0.02 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.11 0.00 0.06 -0.04 -0.01 -0.06 6 6 0.07 0.01 0.07 0.09 -0.02 0.08 -0.05 -0.01 -0.07 7 6 0.09 0.00 0.08 0.03 -0.01 0.03 -0.01 -0.01 -0.01 8 1 0.14 0.01 0.13 0.02 -0.02 0.05 0.00 -0.01 0.00 9 1 0.09 0.03 0.12 0.13 -0.04 0.13 -0.08 -0.01 -0.12 10 1 -0.02 0.00 -0.01 0.15 -0.01 0.10 -0.06 -0.01 -0.09 11 6 -0.08 -0.02 -0.13 0.07 0.02 0.01 0.02 -0.02 0.07 12 1 0.14 0.12 -0.32 -0.20 -0.22 0.19 -0.16 -0.11 0.23 13 1 -0.06 -0.09 0.15 0.01 0.13 -0.36 0.01 0.03 -0.13 14 1 -0.36 -0.09 -0.30 0.39 0.14 0.21 0.24 0.01 0.20 15 8 0.00 -0.07 -0.06 -0.01 0.08 -0.08 -0.01 -0.02 -0.02 16 6 0.01 -0.03 -0.10 0.00 0.00 -0.05 0.03 -0.02 -0.09 17 6 -0.05 0.05 0.05 -0.14 -0.03 0.02 -0.06 0.05 0.07 18 6 -0.13 0.14 0.12 -0.13 -0.11 0.06 0.03 0.05 -0.07 19 1 -0.17 0.20 0.23 -0.25 -0.13 0.13 -0.08 0.13 0.11 20 1 -0.07 0.10 0.16 -0.05 -0.22 0.10 0.06 -0.22 -0.18 21 1 -0.21 0.20 0.02 -0.09 -0.06 0.01 0.16 0.25 -0.26 22 1 -0.11 0.11 0.02 -0.20 0.06 0.00 -0.08 0.25 0.16 23 1 0.02 -0.01 0.16 -0.18 -0.08 0.06 -0.18 -0.09 0.20 24 1 0.03 -0.15 -0.13 0.06 -0.10 -0.04 0.05 -0.20 -0.15 25 1 0.04 0.06 -0.20 0.06 0.05 -0.09 0.12 0.10 -0.21 26 1 0.07 -0.02 0.01 -0.07 0.01 -0.01 0.08 0.05 0.22 27 1 0.06 -0.01 0.02 -0.01 0.03 -0.09 0.11 -0.09 0.14 28 1 0.08 -0.02 0.03 -0.10 0.03 -0.09 0.03 0.05 0.10 4 5 6 A A A Frequencies -- 128.6486 151.9669 166.8294 Red. masses -- 1.7325 1.4935 1.1496 Frc consts -- 0.0169 0.0203 0.0189 IR Inten -- 0.0820 0.1613 0.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.07 -0.01 0.02 0.05 -0.01 -0.02 -0.05 2 6 0.02 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 0.01 3 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.01 0.02 4 6 0.00 -0.01 0.01 0.04 0.02 0.04 -0.01 0.00 -0.01 5 6 -0.02 0.01 -0.01 0.03 0.00 0.02 -0.01 0.00 -0.01 6 6 -0.02 0.01 -0.03 -0.03 -0.01 -0.04 0.00 0.00 0.01 7 6 0.01 0.01 0.00 -0.05 -0.01 -0.04 0.00 0.00 0.01 8 1 0.02 0.02 0.00 -0.08 -0.02 -0.08 0.00 0.00 0.01 9 1 -0.04 0.02 -0.05 -0.04 -0.03 -0.08 0.00 0.00 0.02 10 1 -0.03 0.01 0.00 0.06 -0.01 0.04 -0.03 0.00 -0.02 11 6 0.01 -0.03 0.08 0.07 0.04 0.06 -0.04 0.00 -0.05 12 1 -0.18 -0.15 0.24 0.35 0.32 -0.13 -0.12 -0.11 -0.01 13 1 -0.02 0.04 -0.15 0.16 -0.10 0.46 -0.07 0.05 -0.18 14 1 0.25 0.01 0.22 -0.26 -0.09 -0.15 0.05 0.05 0.02 15 8 -0.02 -0.01 -0.03 -0.02 0.03 -0.02 0.01 0.00 0.03 16 6 -0.01 -0.01 -0.06 0.03 -0.02 -0.07 0.01 0.00 0.02 17 6 0.06 -0.03 -0.13 -0.02 -0.03 -0.04 0.02 0.00 0.02 18 6 -0.10 0.07 0.06 -0.04 -0.06 0.02 0.03 0.03 0.01 19 1 0.04 0.03 -0.10 -0.10 -0.08 0.04 0.06 0.04 0.00 20 1 -0.13 0.40 0.20 0.00 -0.07 0.07 0.01 0.05 0.00 21 1 -0.33 -0.15 0.23 -0.06 -0.06 0.02 0.02 0.02 0.01 22 1 0.05 -0.20 -0.24 -0.05 -0.01 -0.07 0.03 0.00 0.03 23 1 0.24 0.08 -0.20 0.00 -0.04 -0.02 0.03 0.00 0.03 24 1 -0.05 0.06 -0.06 0.03 -0.10 -0.10 0.01 0.00 0.02 25 1 -0.02 -0.06 0.00 0.11 0.02 -0.09 0.02 0.00 0.03 26 1 0.09 0.04 0.14 -0.01 0.11 0.34 -0.02 0.11 0.46 27 1 0.11 -0.07 0.08 0.22 -0.11 -0.04 0.47 -0.16 -0.31 28 1 0.04 0.02 0.06 -0.22 0.08 -0.10 -0.45 0.00 -0.37 7 8 9 A A A Frequencies -- 220.2262 226.7116 230.6707 Red. masses -- 1.9297 1.5479 2.2955 Frc consts -- 0.0551 0.0469 0.0720 IR Inten -- 1.6068 0.3238 1.0152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.02 -0.02 0.02 0.03 0.10 0.00 0.11 2 6 -0.02 0.01 0.04 -0.02 0.01 -0.01 -0.04 0.00 -0.10 3 6 0.03 0.02 0.09 0.01 0.02 0.03 -0.03 -0.01 -0.07 4 6 0.01 0.02 0.06 0.02 0.01 0.04 0.02 -0.01 0.01 5 6 0.00 0.00 0.04 0.04 0.00 0.07 0.09 0.00 0.15 6 6 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 0.02 7 6 -0.06 -0.01 -0.02 -0.06 0.00 -0.07 -0.06 0.01 -0.15 8 1 -0.10 -0.01 -0.09 -0.10 -0.01 -0.14 -0.10 0.01 -0.22 9 1 -0.07 -0.02 -0.06 -0.02 -0.01 -0.02 0.06 0.01 0.07 10 1 -0.01 0.00 0.01 0.07 -0.01 0.11 0.17 0.00 0.30 11 6 -0.05 0.03 -0.07 -0.02 0.04 -0.08 -0.03 -0.01 -0.06 12 1 -0.10 -0.14 -0.09 -0.03 -0.08 -0.11 -0.03 -0.10 -0.09 13 1 -0.11 0.11 -0.24 -0.06 0.08 -0.17 -0.08 0.03 -0.11 14 1 0.00 0.15 -0.01 -0.02 0.12 -0.05 -0.04 0.02 -0.05 15 8 0.00 0.00 0.04 0.00 -0.01 0.01 0.00 0.00 -0.02 16 6 0.10 -0.04 -0.08 0.06 -0.08 -0.04 -0.07 -0.01 0.09 17 6 0.12 -0.03 -0.08 -0.02 -0.03 0.08 0.00 -0.04 -0.01 18 6 0.02 0.01 0.07 0.02 0.03 -0.02 -0.02 0.05 -0.03 19 1 -0.25 0.11 0.40 0.35 -0.04 -0.35 -0.13 0.18 0.22 20 1 0.24 -0.29 0.16 -0.22 0.41 -0.08 0.07 -0.18 -0.06 21 1 -0.03 0.23 -0.22 -0.03 -0.22 0.27 -0.01 0.25 -0.26 22 1 0.07 -0.06 -0.14 -0.02 0.07 0.13 0.05 -0.12 0.00 23 1 0.20 -0.01 -0.06 -0.06 -0.11 0.17 0.05 0.01 -0.05 24 1 0.05 -0.10 -0.17 0.09 -0.27 -0.10 -0.07 0.16 0.18 25 1 0.19 0.01 -0.10 0.17 0.04 -0.15 -0.18 -0.12 0.19 26 1 -0.10 -0.06 -0.16 -0.01 0.01 -0.04 0.17 0.13 0.21 27 1 -0.18 0.10 0.00 -0.08 0.01 0.08 0.13 -0.20 0.20 28 1 0.00 -0.02 0.03 0.05 0.03 0.08 0.11 0.10 0.12 10 11 12 A A A Frequencies -- 255.4273 286.5624 331.4961 Red. masses -- 2.8513 3.0496 2.9349 Frc consts -- 0.1096 0.1475 0.1900 IR Inten -- 0.8284 3.0997 4.3144 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.02 0.19 -0.11 -0.11 0.08 -0.04 0.00 2 6 0.03 -0.04 0.01 0.04 0.00 0.11 -0.09 0.00 -0.08 3 6 0.05 -0.04 0.05 0.00 -0.02 0.14 -0.10 -0.01 -0.05 4 6 0.03 -0.04 0.06 0.05 -0.02 0.10 -0.12 0.00 -0.06 5 6 0.03 -0.01 0.07 0.00 -0.03 0.02 -0.06 -0.02 0.03 6 6 -0.02 0.00 -0.03 -0.04 0.00 -0.07 0.00 0.00 0.10 7 6 -0.02 -0.01 -0.07 -0.02 0.02 0.02 -0.05 0.00 0.00 8 1 -0.06 0.00 -0.17 -0.06 0.00 -0.04 -0.02 0.01 0.06 9 1 -0.05 0.01 -0.07 -0.12 -0.01 -0.19 0.07 0.02 0.24 10 1 0.03 0.00 0.09 -0.05 -0.02 -0.03 -0.03 -0.02 0.10 11 6 -0.12 -0.11 -0.02 0.11 0.10 -0.08 0.12 0.16 -0.03 12 1 -0.10 -0.23 -0.09 0.17 0.04 -0.17 0.08 0.27 0.06 13 1 -0.23 -0.02 -0.01 0.17 0.07 -0.19 0.32 0.03 -0.19 14 1 -0.16 -0.13 -0.05 0.04 0.29 -0.07 0.22 0.32 0.06 15 8 0.02 0.02 0.01 -0.07 0.04 0.05 -0.04 -0.12 0.02 16 6 0.01 0.21 -0.06 -0.07 0.01 0.03 -0.01 0.02 -0.07 17 6 -0.04 0.20 -0.04 -0.09 -0.02 -0.03 0.07 0.10 0.00 18 6 0.02 -0.11 0.05 -0.09 0.02 -0.07 0.10 -0.06 0.09 19 1 -0.09 -0.33 -0.16 -0.07 0.07 -0.03 -0.03 -0.20 0.01 20 1 0.07 -0.06 0.13 -0.11 0.00 -0.11 0.18 -0.08 0.17 21 1 0.15 -0.24 0.26 -0.10 0.06 -0.12 0.17 -0.12 0.19 22 1 -0.11 0.26 -0.09 -0.07 -0.03 -0.02 0.04 0.11 -0.01 23 1 -0.16 0.19 -0.08 -0.09 0.00 -0.06 0.05 0.07 0.03 24 1 -0.02 0.17 -0.12 -0.08 0.04 0.03 -0.08 -0.02 -0.16 25 1 -0.01 0.24 -0.12 -0.05 -0.02 0.07 -0.01 0.07 -0.14 26 1 0.07 -0.03 0.02 0.27 -0.04 -0.28 0.19 0.10 -0.01 27 1 0.07 -0.06 0.02 0.23 0.00 -0.20 0.10 -0.17 0.05 28 1 0.05 -0.06 0.01 0.22 -0.38 -0.10 0.13 -0.09 0.03 13 14 15 A A A Frequencies -- 366.6080 474.5794 487.3581 Red. masses -- 3.4152 4.0449 3.8853 Frc consts -- 0.2704 0.5368 0.5437 IR Inten -- 8.0142 1.5043 1.7488 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.12 -0.06 -0.02 0.00 0.02 0.11 0.21 -0.07 2 6 -0.12 -0.02 -0.03 -0.02 -0.02 -0.10 -0.02 0.19 0.05 3 6 -0.04 0.04 -0.04 0.07 -0.03 0.12 -0.06 0.12 0.06 4 6 -0.03 0.02 -0.10 -0.06 -0.03 -0.07 0.01 0.08 -0.06 5 6 0.00 0.00 -0.04 -0.07 0.00 -0.08 0.10 -0.12 -0.05 6 6 0.00 -0.06 0.08 0.09 0.03 0.14 0.10 -0.17 -0.03 7 6 -0.10 -0.03 0.03 -0.03 0.01 -0.11 -0.04 -0.07 -0.01 8 1 -0.09 -0.05 0.09 -0.04 0.02 -0.17 -0.22 -0.22 0.05 9 1 0.08 -0.13 0.20 0.22 0.06 0.36 0.12 -0.22 -0.01 10 1 0.06 -0.02 -0.02 -0.12 0.01 -0.10 0.21 -0.16 -0.07 11 6 -0.08 -0.07 0.06 0.04 0.00 0.00 -0.09 -0.01 0.05 12 1 -0.09 0.03 0.11 0.02 0.11 0.06 -0.17 -0.05 0.13 13 1 -0.12 -0.07 0.22 0.12 -0.07 0.01 -0.23 0.08 0.16 14 1 -0.07 -0.26 0.01 0.08 -0.01 0.02 -0.02 -0.25 0.03 15 8 -0.03 0.26 0.02 0.12 -0.06 0.23 -0.04 -0.15 0.09 16 6 0.11 -0.01 -0.01 0.13 0.08 0.02 -0.05 -0.02 -0.02 17 6 0.05 -0.04 0.01 -0.09 -0.02 -0.09 0.00 0.02 -0.01 18 6 0.03 0.03 0.02 -0.17 0.00 -0.13 0.00 -0.01 0.00 19 1 0.06 0.07 0.05 -0.07 0.11 -0.06 -0.03 -0.03 -0.01 20 1 0.02 0.05 0.02 -0.22 0.04 -0.17 0.02 -0.02 0.02 21 1 -0.03 0.04 -0.01 -0.25 0.04 -0.20 0.01 -0.01 0.01 22 1 0.04 -0.01 0.02 -0.18 0.04 -0.15 0.00 0.01 -0.02 23 1 0.07 -0.07 0.06 -0.16 0.02 -0.16 -0.01 0.02 -0.02 24 1 0.12 -0.17 -0.07 0.10 -0.05 -0.06 -0.10 -0.02 -0.07 25 1 0.33 0.06 -0.01 0.26 0.15 -0.01 -0.06 0.00 -0.05 26 1 0.30 0.07 -0.20 -0.03 0.01 0.08 0.19 0.30 -0.17 27 1 0.14 -0.20 -0.02 -0.06 -0.09 0.10 0.18 0.25 -0.14 28 1 0.24 -0.33 0.02 0.01 0.13 0.04 0.11 0.01 -0.07 16 17 18 A A A Frequencies -- 508.9420 522.7996 567.2504 Red. masses -- 4.9654 3.1145 5.3608 Frc consts -- 0.7578 0.5015 1.0163 IR Inten -- 1.5450 1.0009 0.2961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.00 -0.02 -0.02 0.01 -0.05 -0.17 0.04 2 6 -0.06 0.07 -0.06 0.13 -0.01 0.24 -0.19 -0.03 0.08 3 6 -0.11 -0.07 0.10 -0.01 -0.02 0.01 0.02 0.07 -0.02 4 6 0.08 -0.20 0.00 -0.12 -0.03 -0.25 0.19 0.09 -0.07 5 6 0.01 0.00 -0.06 0.06 0.03 0.09 0.18 0.24 -0.11 6 6 0.14 0.12 -0.04 0.01 0.04 0.00 -0.03 0.07 0.00 7 6 0.00 0.17 0.00 -0.07 0.04 -0.09 -0.20 0.14 0.14 8 1 -0.01 0.14 0.07 -0.20 0.05 -0.36 -0.16 0.16 0.17 9 1 0.17 0.09 0.02 0.01 0.02 0.00 0.01 -0.26 -0.02 10 1 -0.22 0.09 -0.02 0.18 0.04 0.37 0.20 0.23 -0.13 11 6 0.15 -0.26 -0.09 0.04 -0.04 -0.02 0.06 -0.07 -0.04 12 1 0.19 -0.29 -0.15 -0.06 0.24 0.20 0.00 -0.19 -0.02 13 1 0.15 -0.25 -0.12 0.19 -0.17 0.05 -0.14 0.06 0.05 14 1 0.10 -0.19 -0.11 0.19 -0.17 0.03 0.08 -0.26 -0.07 15 8 -0.20 0.08 0.10 -0.02 0.01 0.01 0.07 -0.21 0.01 16 6 -0.07 -0.04 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 17 6 0.04 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 18 6 0.06 0.00 0.05 0.01 0.00 0.01 -0.02 -0.01 -0.02 19 1 -0.01 -0.05 0.04 0.00 0.00 0.01 -0.02 -0.01 -0.02 20 1 0.11 -0.02 0.09 0.01 0.00 0.01 -0.03 -0.01 -0.02 21 1 0.07 -0.02 0.07 0.00 0.00 0.01 -0.01 -0.01 -0.01 22 1 0.07 -0.02 0.04 0.01 0.00 0.01 -0.03 0.01 -0.02 23 1 0.07 0.00 0.04 0.01 -0.01 0.01 -0.03 0.02 -0.02 24 1 -0.15 -0.18 -0.18 -0.01 -0.02 -0.01 -0.02 0.07 0.03 25 1 0.11 0.05 -0.08 0.01 0.00 0.00 -0.14 -0.04 -0.02 26 1 -0.02 0.12 0.05 -0.16 -0.22 -0.06 0.09 -0.01 -0.04 27 1 -0.05 0.03 0.08 -0.01 0.29 -0.17 0.03 -0.21 0.01 28 1 0.01 0.23 0.03 -0.14 -0.13 -0.07 -0.02 -0.35 0.05 19 20 21 A A A Frequencies -- 604.3143 677.4679 769.9816 Red. masses -- 3.3058 4.2222 1.1640 Frc consts -- 0.7113 1.1417 0.4066 IR Inten -- 1.0418 2.3837 2.7136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.06 0.20 -0.03 -0.01 0.00 -0.01 2 6 0.05 -0.03 0.04 -0.02 0.08 0.08 -0.02 0.00 -0.03 3 6 0.11 0.00 0.14 0.05 0.01 -0.04 0.03 0.00 0.06 4 6 0.05 0.05 0.04 0.00 -0.08 0.05 -0.02 -0.01 -0.02 5 6 -0.05 0.03 -0.16 -0.14 -0.01 0.02 0.01 -0.01 0.02 6 6 0.13 0.00 0.17 -0.17 -0.03 0.18 0.00 0.00 -0.03 7 6 -0.06 -0.01 -0.16 -0.16 -0.02 0.03 0.01 0.01 0.02 8 1 -0.21 -0.01 -0.44 -0.22 -0.02 -0.06 0.02 0.00 0.05 9 1 0.19 -0.02 0.26 -0.16 -0.05 0.19 0.01 0.00 -0.02 10 1 -0.20 0.03 -0.47 -0.20 -0.01 -0.07 0.02 -0.01 0.05 11 6 -0.03 0.06 0.03 0.12 -0.16 -0.06 -0.01 0.00 -0.01 12 1 -0.04 0.02 0.04 0.18 -0.17 -0.13 -0.03 0.06 0.04 13 1 -0.08 0.09 0.07 0.19 -0.21 -0.14 0.02 -0.02 0.01 14 1 -0.02 0.00 0.02 0.07 -0.02 -0.06 0.02 -0.02 0.00 15 8 -0.07 0.02 -0.13 0.14 -0.01 -0.16 0.00 0.01 0.00 16 6 -0.11 -0.05 -0.03 0.08 0.03 0.01 0.02 -0.02 -0.03 17 6 0.01 0.00 0.03 -0.01 -0.01 0.01 0.04 -0.02 -0.05 18 6 0.05 0.00 0.04 -0.01 0.00 -0.01 0.01 0.00 -0.01 19 1 0.00 -0.05 0.00 0.04 0.03 0.00 -0.05 0.02 0.07 20 1 0.08 -0.02 0.06 -0.05 0.02 -0.04 0.11 0.14 0.18 21 1 0.10 -0.02 0.08 -0.02 0.01 -0.02 -0.23 -0.08 -0.01 22 1 0.07 -0.03 0.08 -0.05 0.06 0.00 -0.03 0.50 0.17 23 1 0.05 -0.02 0.08 -0.04 -0.04 0.04 -0.30 -0.36 0.26 24 1 -0.09 0.10 0.07 0.16 0.21 0.18 -0.09 0.36 0.04 25 1 -0.25 -0.14 0.03 -0.12 -0.10 0.09 -0.12 -0.26 0.24 26 1 -0.03 -0.09 0.04 0.13 0.27 -0.13 0.01 0.03 0.01 27 1 -0.02 -0.04 0.02 0.14 0.26 -0.12 -0.01 -0.06 0.03 28 1 -0.01 -0.03 0.02 0.05 0.01 -0.05 0.02 0.02 0.01 22 23 24 A A A Frequencies -- 791.7135 797.1271 831.5751 Red. masses -- 1.2338 3.5383 3.9224 Frc consts -- 0.4557 1.3247 1.5981 IR Inten -- 42.6306 1.5447 5.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.05 -0.05 0.05 0.05 -0.02 2 6 0.02 0.00 0.03 -0.06 -0.01 -0.14 0.10 -0.05 -0.05 3 6 0.01 0.00 0.01 0.21 -0.01 0.29 0.01 0.01 -0.08 4 6 0.02 0.00 0.03 -0.06 0.02 -0.14 0.08 0.08 -0.03 5 6 -0.04 0.01 -0.07 0.04 0.04 0.07 0.03 0.20 -0.01 6 6 -0.05 0.00 -0.06 -0.13 -0.02 -0.04 -0.23 -0.04 0.16 7 6 -0.03 -0.01 -0.06 0.04 -0.04 0.07 0.09 -0.18 -0.05 8 1 0.25 0.01 0.39 0.15 0.00 0.18 0.22 -0.03 -0.20 9 1 0.34 -0.01 0.59 -0.08 -0.03 0.05 -0.30 -0.02 0.04 10 1 0.27 -0.01 0.42 0.17 0.01 0.17 0.18 0.11 -0.19 11 6 0.01 0.00 0.01 0.00 -0.02 -0.04 0.07 -0.04 -0.03 12 1 0.05 -0.09 -0.07 -0.10 0.20 0.16 0.04 -0.16 -0.05 13 1 -0.05 0.05 -0.03 0.11 -0.12 0.04 -0.07 0.05 0.02 14 1 -0.06 0.05 -0.01 0.16 -0.16 0.01 0.05 -0.18 -0.08 15 8 -0.01 0.00 0.00 -0.01 0.01 -0.07 -0.09 0.01 0.15 16 6 -0.01 -0.01 -0.01 -0.07 -0.03 -0.03 -0.10 -0.05 0.00 17 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.02 0.01 -0.04 18 6 0.00 0.00 0.00 0.00 0.01 0.02 0.02 0.01 -0.02 19 1 0.00 0.00 0.00 0.03 -0.05 -0.08 -0.16 -0.05 0.03 20 1 0.01 0.00 0.01 -0.07 -0.12 -0.12 0.18 0.08 0.21 21 1 0.00 0.00 0.01 0.24 0.06 0.06 -0.15 -0.09 0.03 22 1 0.00 0.00 0.01 0.02 -0.31 -0.08 0.12 0.14 0.15 23 1 0.00 -0.01 0.01 0.24 0.18 -0.08 -0.16 -0.10 0.04 24 1 -0.01 0.01 0.00 0.03 -0.05 0.06 -0.20 -0.18 -0.15 25 1 -0.02 -0.01 0.00 -0.13 0.00 -0.09 0.08 0.03 -0.03 26 1 -0.03 -0.06 -0.02 0.09 0.19 0.04 -0.05 -0.07 0.02 27 1 0.02 0.10 -0.06 -0.03 -0.22 0.12 -0.01 0.12 -0.02 28 1 -0.04 -0.04 -0.02 0.11 0.18 0.03 0.01 0.19 -0.05 25 26 27 A A A Frequencies -- 904.8912 909.0243 919.9552 Red. masses -- 1.2231 1.6999 1.3134 Frc consts -- 0.5901 0.8276 0.6549 IR Inten -- 2.8904 7.8083 0.1035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.02 2 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 3 6 -0.03 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.02 -0.01 0.01 0.02 -0.01 0.07 0.00 0.09 6 6 -0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 7 6 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.06 0.00 -0.09 8 1 0.02 -0.01 -0.05 0.02 -0.01 -0.04 0.33 0.02 0.57 9 1 -0.04 0.03 -0.02 -0.02 0.00 0.00 0.03 -0.02 0.05 10 1 0.03 0.01 0.01 0.04 0.01 0.00 -0.34 0.02 -0.57 11 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 12 1 0.02 -0.06 -0.03 0.00 -0.02 0.00 -0.06 0.12 0.08 13 1 -0.03 0.02 0.00 -0.02 0.02 0.02 0.06 -0.06 0.03 14 1 -0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.07 -0.03 0.02 15 8 -0.02 0.01 0.05 -0.05 -0.03 0.00 0.00 0.00 0.00 16 6 0.05 -0.04 -0.06 0.00 0.14 -0.06 0.00 0.00 0.00 17 6 0.00 0.01 0.00 -0.02 -0.11 0.02 0.00 0.00 0.00 18 6 -0.05 0.02 0.04 0.08 -0.07 0.09 0.00 0.00 0.00 19 1 0.08 -0.09 -0.19 0.58 0.38 0.30 0.02 0.00 0.00 20 1 -0.22 -0.21 -0.29 -0.24 0.12 -0.18 -0.02 -0.01 -0.02 21 1 0.41 0.12 0.10 -0.13 0.12 -0.21 0.02 0.01 0.00 22 1 -0.26 0.07 -0.25 -0.20 -0.04 -0.13 -0.02 0.00 -0.01 23 1 0.32 -0.06 0.23 -0.16 -0.07 -0.10 0.01 0.00 0.01 24 1 -0.10 0.34 -0.03 -0.09 0.18 -0.12 -0.01 0.02 -0.01 25 1 -0.06 -0.28 0.23 -0.05 0.13 -0.06 0.00 -0.01 0.01 26 1 -0.01 -0.03 0.00 -0.01 -0.02 0.01 -0.04 -0.09 -0.03 27 1 0.00 0.01 -0.01 -0.01 0.00 0.01 0.02 0.14 -0.07 28 1 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.05 -0.04 -0.03 28 29 30 A A A Frequencies -- 947.4569 994.9479 1008.8511 Red. masses -- 2.4524 1.3262 1.5141 Frc consts -- 1.2971 0.7735 0.9080 IR Inten -- 1.9449 0.2058 2.7028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.05 0.00 -0.01 -0.02 -0.08 0.04 0.05 2 6 -0.02 0.11 0.01 0.01 0.00 0.01 -0.02 0.02 0.01 3 6 -0.01 0.16 0.02 -0.02 0.00 -0.02 0.01 -0.01 0.00 4 6 -0.02 0.10 0.00 0.01 0.00 0.01 -0.01 -0.03 0.01 5 6 -0.09 -0.09 0.07 0.03 -0.01 0.06 0.04 0.10 -0.01 6 6 0.00 0.03 0.00 -0.07 0.00 -0.10 0.02 0.01 -0.03 7 6 0.10 -0.04 -0.07 0.04 0.01 0.07 0.06 -0.08 -0.02 8 1 0.15 -0.05 0.01 -0.24 0.00 -0.42 0.00 -0.11 -0.10 9 1 -0.04 0.43 0.04 0.36 -0.01 0.63 0.08 0.01 0.05 10 1 -0.14 -0.09 0.01 -0.22 0.00 -0.37 -0.03 0.12 -0.06 11 6 0.11 -0.07 -0.07 0.00 0.01 -0.01 -0.07 -0.05 0.04 12 1 -0.01 -0.23 0.00 -0.04 0.02 0.04 0.11 0.16 -0.07 13 1 -0.12 0.07 0.10 -0.01 0.01 0.04 0.27 -0.27 -0.21 14 1 0.14 -0.43 -0.14 0.04 -0.07 -0.01 -0.09 0.39 0.13 15 8 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 16 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.00 0.02 0.00 0.00 -0.01 0.01 0.01 0.01 20 1 0.04 0.02 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 22 1 0.03 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 -0.04 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.02 -0.02 0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 25 1 -0.02 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 26 1 0.10 0.11 -0.10 -0.01 0.00 0.05 0.20 0.35 -0.21 27 1 0.08 -0.19 -0.02 -0.04 -0.06 0.04 0.19 -0.04 -0.10 28 1 -0.03 -0.48 0.10 0.03 0.08 0.00 0.00 -0.48 0.10 31 32 33 A A A Frequencies -- 1048.6142 1053.0376 1064.2774 Red. masses -- 1.8172 3.0256 1.6088 Frc consts -- 1.1773 1.9767 1.0737 IR Inten -- 4.2098 13.3333 3.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.05 0.01 -0.02 -0.02 -0.06 0.01 -0.10 2 6 0.04 0.07 -0.01 0.01 0.02 0.01 0.06 0.00 0.09 3 6 -0.01 0.16 0.01 -0.05 0.03 0.02 -0.02 -0.01 -0.05 4 6 -0.05 0.06 0.02 0.02 0.01 0.04 0.06 -0.01 0.08 5 6 0.02 -0.01 -0.01 0.01 0.03 -0.03 -0.02 0.00 -0.03 6 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 6 -0.02 -0.02 0.01 0.02 -0.04 -0.02 -0.02 0.00 -0.03 8 1 -0.10 -0.10 0.10 0.02 -0.05 0.02 0.08 0.02 0.10 9 1 -0.01 0.07 0.00 -0.01 0.03 0.00 -0.01 -0.01 0.00 10 1 0.12 -0.06 -0.10 0.08 0.02 0.04 0.06 0.00 0.09 11 6 -0.04 -0.12 0.03 -0.02 -0.02 -0.05 -0.05 0.01 -0.09 12 1 0.18 0.06 -0.13 -0.09 0.18 0.11 -0.20 0.35 0.24 13 1 0.32 -0.34 -0.28 0.10 -0.13 0.03 0.14 -0.18 0.13 14 1 -0.07 0.34 0.12 0.14 -0.06 0.03 0.25 -0.17 0.04 15 8 0.02 -0.01 0.01 -0.09 -0.03 -0.06 0.00 0.00 0.01 16 6 -0.02 -0.01 -0.01 0.07 0.10 0.03 0.00 -0.01 0.01 17 6 -0.03 -0.01 -0.01 0.23 0.04 0.16 -0.04 -0.01 -0.04 18 6 0.02 0.01 0.01 -0.18 -0.12 -0.10 0.03 0.02 0.02 19 1 0.01 0.01 0.01 -0.09 -0.03 -0.05 0.03 0.01 0.00 20 1 0.04 0.02 0.03 -0.29 -0.06 -0.19 0.03 0.00 0.01 21 1 0.02 0.00 0.02 -0.32 -0.08 -0.21 0.07 0.03 0.04 22 1 -0.02 -0.02 -0.01 0.33 0.01 0.25 -0.08 0.03 -0.06 23 1 -0.04 0.00 -0.03 0.33 0.01 0.25 -0.06 -0.01 -0.04 24 1 0.01 0.00 0.02 -0.01 0.12 -0.05 -0.01 -0.03 0.00 25 1 -0.03 -0.02 -0.01 -0.01 0.14 -0.06 0.05 -0.02 0.04 26 1 -0.17 -0.33 0.22 -0.03 -0.04 0.07 0.14 0.34 0.11 27 1 -0.19 -0.13 0.14 -0.06 -0.08 0.06 -0.07 -0.47 0.19 28 1 0.02 0.33 -0.05 0.03 0.11 0.00 0.22 0.16 0.11 34 35 36 A A A Frequencies -- 1066.8363 1091.5035 1130.1257 Red. masses -- 1.5448 3.9091 1.7000 Frc consts -- 1.0359 2.7439 1.2792 IR Inten -- 3.0401 54.3812 41.6860 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.09 -0.04 0.01 0.01 -0.03 0.00 0.03 2 6 -0.05 0.00 -0.08 0.02 -0.02 0.01 0.02 0.00 -0.02 3 6 0.00 0.02 -0.01 0.11 0.01 -0.10 0.01 0.00 0.00 4 6 0.05 0.01 0.09 0.02 0.01 0.00 0.02 0.01 -0.02 5 6 -0.02 -0.01 -0.03 -0.03 -0.12 0.02 0.05 -0.12 -0.03 6 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.09 -0.01 0.06 7 6 0.02 0.00 0.03 -0.05 0.11 0.03 0.01 0.13 -0.01 8 1 -0.08 0.00 -0.13 0.05 0.21 -0.03 0.37 0.47 -0.23 9 1 0.00 0.03 0.01 -0.03 0.02 0.02 -0.10 -0.01 0.05 10 1 0.09 -0.02 0.13 0.06 -0.18 -0.06 0.48 -0.33 -0.30 11 6 -0.06 -0.01 -0.10 -0.03 -0.01 0.01 -0.03 -0.02 0.02 12 1 -0.21 0.40 0.25 0.03 0.05 -0.02 0.05 0.04 -0.03 13 1 0.20 -0.24 0.11 0.06 -0.06 -0.06 0.07 -0.08 -0.08 14 1 0.28 -0.16 0.05 -0.02 0.08 0.03 -0.04 0.12 0.05 15 8 0.01 0.00 0.01 0.18 0.09 0.13 -0.07 -0.02 -0.02 16 6 -0.01 -0.01 -0.01 -0.27 -0.02 -0.19 0.06 0.01 0.05 17 6 -0.02 -0.01 -0.02 0.09 -0.01 0.06 0.00 0.01 -0.01 18 6 0.02 0.01 0.01 -0.05 -0.07 -0.01 0.00 0.01 0.00 19 1 0.01 0.00 0.00 0.10 0.05 0.05 -0.01 -0.01 -0.01 20 1 0.02 0.00 0.01 -0.16 -0.02 -0.11 0.00 0.00 0.00 21 1 0.04 0.01 0.02 -0.12 -0.01 -0.11 0.01 0.00 0.01 22 1 -0.02 -0.01 -0.02 0.21 -0.07 0.17 -0.04 0.04 -0.03 23 1 -0.02 -0.01 -0.02 0.21 -0.12 0.25 -0.03 0.02 -0.04 24 1 0.00 -0.02 0.00 -0.36 0.04 -0.26 0.03 -0.02 0.01 25 1 -0.01 -0.01 0.00 -0.21 0.05 -0.24 0.06 0.00 0.06 26 1 -0.12 -0.30 -0.11 0.09 0.16 -0.06 0.04 0.08 -0.07 27 1 0.07 0.43 -0.18 0.07 -0.07 -0.02 0.06 0.00 -0.04 28 1 -0.20 -0.16 -0.10 0.03 -0.10 0.04 -0.02 -0.14 0.03 37 38 39 A A A Frequencies -- 1138.2348 1188.9617 1197.6609 Red. masses -- 2.2157 1.2163 1.8301 Frc consts -- 1.6913 1.0130 1.5466 IR Inten -- 3.6448 0.3153 4.3016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 0.01 0.01 3 6 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.07 -0.01 0.01 4 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.01 -0.04 0.00 5 6 0.00 0.00 0.00 0.04 -0.03 -0.02 0.02 0.01 -0.01 6 6 0.00 0.00 0.00 -0.01 0.08 0.00 -0.02 0.01 0.01 7 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.01 -0.01 8 1 0.01 0.01 0.00 -0.27 -0.25 0.15 0.08 0.05 -0.05 9 1 0.00 0.00 0.00 -0.09 0.80 0.07 -0.02 0.04 0.02 10 1 0.00 -0.01 -0.01 0.31 -0.15 -0.18 0.07 -0.01 -0.04 11 6 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.03 0.03 0.03 13 1 0.00 0.00 0.00 -0.04 0.04 0.02 -0.03 0.03 0.04 14 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.02 0.00 0.01 15 8 -0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.02 0.05 16 6 0.00 0.20 -0.05 0.00 0.00 0.01 0.07 -0.03 -0.14 17 6 -0.05 -0.22 0.03 0.00 0.00 -0.01 -0.10 0.03 0.12 18 6 0.00 0.12 -0.03 0.00 0.00 0.00 0.06 -0.02 -0.08 19 1 -0.33 -0.21 -0.20 0.00 0.00 -0.01 -0.12 0.05 0.15 20 1 0.30 -0.12 0.18 -0.01 -0.01 -0.01 0.20 0.19 0.21 21 1 0.24 -0.07 0.29 0.01 0.01 0.00 -0.28 -0.15 -0.05 22 1 0.15 -0.25 0.23 0.00 0.01 0.00 -0.01 -0.38 -0.01 23 1 0.19 -0.31 0.25 0.00 -0.01 0.00 0.16 0.29 -0.11 24 1 0.00 0.16 -0.08 0.00 -0.01 0.00 0.22 0.35 0.19 25 1 0.08 0.19 -0.01 0.01 0.01 0.00 -0.32 -0.26 0.00 26 1 0.01 0.02 0.00 0.02 0.05 -0.01 -0.01 -0.01 0.02 27 1 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.02 0.01 28 1 0.00 0.01 0.00 0.01 0.03 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1245.5825 1288.6829 1296.2535 Red. masses -- 3.7086 1.5452 1.4950 Frc consts -- 3.3900 1.5119 1.4801 IR Inten -- 108.5586 0.6983 0.9207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 2 6 0.01 -0.17 0.00 0.09 0.10 -0.06 0.02 -0.06 -0.01 3 6 0.25 0.04 -0.14 0.01 -0.08 0.00 -0.02 -0.02 0.00 4 6 -0.03 0.17 0.02 -0.06 -0.01 0.04 -0.11 0.06 0.07 5 6 -0.07 -0.05 0.04 -0.02 0.05 0.01 -0.01 0.03 0.01 6 6 0.08 0.01 -0.05 -0.02 -0.01 0.01 0.04 0.02 -0.02 7 6 -0.08 0.03 0.04 0.01 0.06 -0.01 -0.01 0.00 0.01 8 1 -0.20 -0.09 0.12 -0.42 -0.33 0.26 -0.08 -0.06 0.04 9 1 0.08 0.02 -0.05 0.01 -0.31 -0.01 0.07 -0.18 -0.04 10 1 -0.18 0.00 0.11 0.39 -0.14 -0.23 0.33 -0.11 -0.20 11 6 0.01 -0.04 -0.01 0.02 0.01 -0.01 0.04 -0.02 -0.02 12 1 0.10 -0.07 -0.10 -0.03 -0.06 0.01 -0.01 -0.11 -0.01 13 1 0.17 -0.16 -0.11 0.00 0.02 0.03 0.06 -0.04 -0.02 14 1 0.07 -0.10 0.00 0.02 -0.11 -0.04 0.02 -0.16 -0.06 15 8 -0.17 -0.03 0.04 0.01 0.01 -0.01 -0.01 0.02 0.03 16 6 0.10 -0.01 0.04 -0.02 0.01 0.02 0.03 -0.01 -0.06 17 6 -0.04 0.01 0.08 -0.02 0.01 0.02 0.04 -0.02 -0.01 18 6 0.04 -0.01 -0.06 0.02 -0.01 -0.03 -0.05 0.03 0.05 19 1 -0.13 0.01 0.08 -0.03 0.03 0.07 0.05 -0.05 -0.12 20 1 0.12 0.11 0.10 0.06 0.07 0.06 -0.10 -0.14 -0.10 21 1 -0.19 -0.11 -0.02 -0.09 -0.05 -0.02 0.16 0.09 0.05 22 1 -0.21 -0.11 -0.17 -0.15 0.00 -0.13 0.31 -0.06 0.26 23 1 0.12 0.18 -0.05 0.20 -0.01 0.13 -0.42 0.05 -0.30 24 1 -0.31 0.12 -0.28 -0.14 -0.02 -0.11 0.19 0.10 0.15 25 1 -0.03 -0.11 0.10 0.16 0.01 0.10 -0.25 -0.06 -0.13 26 1 0.11 0.18 -0.10 -0.04 -0.06 -0.01 0.04 0.07 -0.04 27 1 0.08 0.12 -0.09 0.04 -0.10 0.01 0.04 0.02 -0.03 28 1 0.03 0.11 0.01 0.00 -0.20 0.04 0.01 0.00 0.02 43 44 45 A A A Frequencies -- 1305.1672 1313.8145 1341.3198 Red. masses -- 2.1501 4.8383 1.4718 Frc consts -- 2.1579 4.9205 1.5602 IR Inten -- 40.8727 0.5762 16.8001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.02 -0.04 0.03 0.02 0.01 0.01 -0.01 2 6 0.11 0.11 -0.07 0.19 -0.14 -0.11 -0.02 -0.01 0.01 3 6 0.09 0.05 -0.05 -0.03 0.25 0.03 -0.04 0.01 0.03 4 6 0.09 -0.12 -0.06 -0.18 -0.16 0.10 -0.03 -0.02 0.02 5 6 0.03 -0.06 -0.02 0.17 -0.07 -0.10 0.01 0.02 -0.01 6 6 -0.08 0.01 0.05 -0.01 0.21 0.01 0.01 0.01 -0.01 7 6 -0.02 0.03 0.01 -0.15 -0.13 0.09 0.00 -0.03 0.00 8 1 -0.26 -0.17 0.16 0.14 0.14 -0.13 0.11 0.07 -0.07 9 1 -0.08 -0.06 0.05 0.05 -0.33 -0.03 0.01 0.01 -0.01 10 1 -0.34 0.10 0.21 -0.13 0.07 0.11 0.08 -0.01 -0.05 11 6 -0.03 0.04 0.02 0.04 0.03 -0.02 0.01 0.00 -0.01 12 1 -0.04 0.09 0.05 -0.13 -0.12 0.09 -0.03 -0.04 0.02 13 1 -0.08 0.08 0.05 -0.11 0.11 0.13 0.01 -0.01 0.03 14 1 -0.05 0.14 0.03 -0.01 -0.13 -0.08 0.00 -0.02 -0.02 15 8 -0.06 0.00 0.03 0.00 -0.01 -0.01 0.05 0.02 -0.03 16 6 0.06 -0.02 -0.02 -0.03 0.01 0.03 -0.01 -0.03 0.02 17 6 0.03 -0.02 0.03 -0.01 0.01 -0.02 0.09 -0.06 0.11 18 6 -0.03 0.03 0.03 0.02 -0.02 -0.02 0.00 0.06 -0.03 19 1 -0.03 -0.07 -0.10 0.02 0.03 0.06 -0.22 -0.11 -0.08 20 1 -0.06 -0.12 -0.08 0.03 0.07 0.04 0.07 -0.10 -0.02 21 1 0.09 0.04 0.06 -0.06 -0.02 -0.04 -0.08 -0.09 0.11 22 1 0.17 -0.06 0.16 -0.12 0.06 -0.12 -0.43 0.09 -0.37 23 1 -0.41 0.14 -0.36 0.26 -0.10 0.24 -0.32 0.12 -0.30 24 1 -0.11 0.13 -0.11 0.09 -0.11 0.09 -0.39 0.09 -0.29 25 1 -0.17 -0.07 -0.05 0.05 0.06 0.00 -0.07 0.08 -0.14 26 1 -0.03 -0.06 0.00 0.10 0.18 -0.14 -0.01 -0.01 0.02 27 1 0.03 -0.11 0.01 0.18 -0.01 -0.11 -0.02 0.00 0.02 28 1 0.00 -0.17 0.04 0.04 -0.09 0.07 -0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 1350.3462 1411.2871 1415.8231 Red. masses -- 1.1239 1.2564 1.3247 Frc consts -- 1.2074 1.4744 1.5646 IR Inten -- 5.3050 3.9508 0.7162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 0.11 -0.02 0.03 0.10 -0.02 2 6 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 3 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.03 0.01 5 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 7 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 8 1 0.07 0.05 -0.05 0.03 0.03 -0.02 0.02 0.02 -0.01 9 1 0.01 0.02 0.00 -0.01 0.05 0.00 0.02 0.00 -0.01 10 1 0.01 0.00 -0.01 -0.06 0.03 0.04 0.03 -0.02 -0.02 11 6 0.00 0.00 0.00 -0.05 0.07 0.03 0.06 -0.09 -0.03 12 1 0.00 -0.01 0.00 0.09 -0.26 -0.24 -0.08 0.29 0.25 13 1 -0.01 0.01 0.00 0.30 -0.19 -0.09 -0.32 0.20 0.07 14 1 0.00 -0.01 -0.01 0.15 -0.33 0.03 -0.16 0.35 -0.03 15 8 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.02 -0.01 0.01 17 6 -0.05 0.03 0.01 0.01 0.00 0.00 -0.02 0.00 -0.02 18 6 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.04 0.01 0.03 19 1 0.03 0.03 0.05 0.04 0.04 0.01 -0.12 -0.13 -0.05 20 1 -0.05 0.03 -0.01 0.03 0.00 0.05 -0.11 -0.01 -0.15 21 1 0.05 0.03 0.00 0.06 0.00 0.02 -0.17 0.01 -0.07 22 1 0.29 -0.20 0.26 -0.02 -0.01 -0.03 0.04 0.00 0.05 23 1 -0.10 0.13 -0.13 -0.03 -0.01 0.01 0.07 -0.01 0.03 24 1 -0.38 0.13 -0.33 0.06 -0.01 0.05 -0.06 0.04 -0.04 25 1 0.50 -0.16 0.42 0.03 0.00 0.02 -0.07 0.03 -0.08 26 1 -0.02 -0.03 -0.01 -0.27 -0.32 0.03 -0.23 -0.26 0.02 27 1 0.02 -0.01 0.00 -0.01 -0.36 0.25 -0.02 -0.30 0.22 28 1 0.01 0.01 0.00 -0.04 -0.42 -0.07 -0.05 -0.36 -0.07 49 50 51 A A A Frequencies -- 1417.5350 1427.8375 1478.5043 Red. masses -- 1.2895 1.3562 1.4163 Frc consts -- 1.5267 1.6290 1.8241 IR Inten -- 1.9183 15.3918 8.2393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.01 -0.01 0.03 -0.02 -0.03 2 6 0.00 0.02 0.00 -0.02 0.03 0.01 -0.05 0.06 0.02 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 0.01 -0.05 4 6 0.00 -0.02 0.00 -0.02 -0.04 0.01 -0.04 -0.07 0.02 5 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.01 8 1 0.01 0.01 -0.01 0.07 0.04 -0.04 0.14 0.10 -0.08 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.02 -0.01 10 1 0.00 0.01 0.00 0.07 -0.01 -0.04 0.13 -0.03 -0.07 11 6 -0.03 0.04 0.01 0.00 0.02 0.00 0.03 0.03 -0.02 12 1 0.04 -0.15 -0.13 -0.04 -0.10 -0.01 -0.30 -0.26 0.21 13 1 0.15 -0.10 -0.03 0.06 -0.04 0.05 0.15 -0.11 0.19 14 1 0.08 -0.18 0.01 0.00 -0.05 -0.02 -0.24 0.12 -0.13 15 8 0.01 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.01 0.02 16 6 0.02 -0.01 0.01 0.09 -0.04 0.08 -0.02 0.04 -0.03 17 6 -0.04 0.01 -0.03 -0.07 0.01 -0.06 0.02 0.01 0.01 18 6 0.11 0.03 0.07 -0.03 -0.03 -0.01 0.00 0.00 0.00 19 1 -0.34 -0.35 -0.14 0.15 0.11 0.05 -0.03 -0.02 0.00 20 1 -0.31 -0.05 -0.42 0.07 0.09 0.16 -0.02 0.02 -0.01 21 1 -0.48 0.03 -0.18 0.19 0.05 -0.01 -0.01 0.01 -0.02 22 1 0.09 -0.07 0.07 0.18 -0.04 0.18 -0.01 -0.06 -0.06 23 1 0.06 -0.06 0.09 0.18 -0.05 0.13 -0.07 -0.02 0.02 24 1 -0.06 0.06 -0.04 -0.41 0.16 -0.31 0.12 -0.27 -0.03 25 1 -0.04 0.05 -0.08 -0.42 0.15 -0.41 -0.05 -0.19 0.25 26 1 0.05 0.06 0.01 0.03 0.04 0.09 0.04 0.11 0.31 27 1 -0.03 0.07 -0.03 -0.13 0.04 0.06 -0.35 0.17 0.14 28 1 0.00 0.07 0.00 -0.05 -0.05 -0.05 -0.06 -0.20 -0.08 52 53 54 A A A Frequencies -- 1485.9752 1492.7837 1497.9708 Red. masses -- 1.0602 1.0781 1.1000 Frc consts -- 1.3793 1.4154 1.4543 IR Inten -- 3.1273 12.9042 3.2990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.01 -0.03 0.04 -0.01 0.02 2 6 0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.02 3 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 0.02 -0.01 4 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 6 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 8 1 -0.02 0.00 0.01 -0.03 -0.04 0.02 -0.02 -0.05 0.02 9 1 -0.01 0.04 0.00 0.01 -0.09 -0.01 0.02 -0.13 -0.01 10 1 -0.01 0.01 0.01 0.02 -0.03 -0.01 0.08 -0.06 -0.05 11 6 0.00 0.00 -0.04 -0.03 -0.02 -0.02 -0.02 0.00 0.00 12 1 -0.11 -0.35 -0.05 0.22 -0.03 -0.27 0.13 0.04 -0.14 13 1 0.05 -0.15 0.56 -0.17 0.04 0.31 -0.11 0.06 0.09 14 1 0.15 0.39 0.15 0.41 0.18 0.26 0.20 0.03 0.12 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 17 6 0.01 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.02 -0.02 -0.01 0.03 0.00 -0.02 0.06 0.05 0.02 20 1 -0.01 0.08 0.03 0.02 -0.06 -0.01 0.03 -0.14 -0.05 21 1 0.05 0.05 -0.05 -0.04 -0.02 0.01 -0.08 -0.09 0.08 22 1 0.02 -0.23 -0.12 0.00 0.12 0.08 -0.01 0.16 0.09 23 1 -0.17 -0.15 0.14 0.08 0.08 -0.07 0.10 0.11 -0.10 24 1 0.00 0.13 0.07 0.00 -0.15 -0.09 0.02 -0.01 0.02 25 1 0.10 0.08 -0.08 -0.11 -0.09 0.09 0.05 -0.02 0.04 26 1 0.00 -0.07 -0.23 -0.06 0.06 0.41 0.21 0.16 -0.31 27 1 0.14 -0.13 -0.01 -0.10 0.22 -0.07 -0.29 -0.11 0.28 28 1 -0.06 0.14 -0.02 0.23 -0.23 0.14 -0.50 0.07 -0.35 55 56 57 A A A Frequencies -- 1499.6632 1503.7407 1504.4073 Red. masses -- 1.0977 1.0375 1.0638 Frc consts -- 1.4545 1.3822 1.4186 IR Inten -- 7.7101 7.9278 5.7263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.07 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.01 0.12 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 0.03 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 11 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 -0.11 -0.17 0.04 0.00 -0.02 -0.01 0.10 0.09 -0.07 13 1 0.08 -0.08 0.13 0.00 -0.01 0.02 -0.07 0.06 -0.04 14 1 -0.05 0.07 -0.02 0.01 0.01 0.01 0.09 -0.05 0.04 15 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 -0.02 -0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.01 18 6 0.00 0.02 0.00 0.03 -0.01 -0.04 0.00 -0.03 0.01 19 1 0.12 0.05 -0.02 -0.39 0.20 0.54 -0.22 -0.20 -0.07 20 1 0.06 -0.23 -0.06 -0.32 0.20 -0.29 -0.11 0.47 0.14 21 1 -0.15 -0.11 0.09 0.26 -0.25 0.38 0.25 0.30 -0.28 22 1 0.00 0.33 0.20 0.05 0.05 0.04 -0.04 -0.03 -0.04 23 1 0.27 0.21 -0.17 -0.01 -0.01 -0.03 -0.06 -0.02 -0.01 24 1 0.00 -0.27 -0.15 0.02 -0.04 0.00 0.00 -0.33 -0.19 25 1 -0.23 -0.16 0.13 -0.06 -0.01 -0.02 -0.28 -0.20 0.17 26 1 -0.09 -0.18 -0.23 -0.01 -0.01 -0.01 0.01 -0.04 -0.18 27 1 0.30 -0.19 -0.11 0.02 -0.01 -0.01 0.07 -0.11 0.02 28 1 0.08 0.20 0.08 0.01 0.01 0.01 -0.08 0.11 -0.05 58 59 60 A A A Frequencies -- 1518.4231 1526.9982 1531.4344 Red. masses -- 1.0937 2.3861 1.8467 Frc consts -- 1.4856 3.2781 2.5518 IR Inten -- 4.9933 10.7724 82.7264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 -0.01 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 -0.11 -0.08 0.07 -0.06 0.11 0.03 3 6 -0.01 0.00 0.01 0.00 0.10 0.00 0.12 0.02 -0.07 4 6 0.00 0.00 0.00 0.12 -0.07 -0.07 -0.05 -0.12 0.02 5 6 0.00 0.00 0.00 -0.10 -0.05 0.06 -0.05 0.06 0.03 6 6 0.00 0.01 0.00 -0.02 0.18 0.01 0.05 0.00 -0.03 7 6 0.00 0.00 0.00 0.11 -0.03 -0.06 -0.04 -0.07 0.03 8 1 0.00 -0.01 0.00 -0.13 -0.27 0.08 0.23 0.18 -0.14 9 1 0.00 -0.03 0.00 0.07 -0.56 -0.05 0.06 0.03 -0.04 10 1 0.01 -0.01 -0.01 0.23 -0.22 -0.14 0.25 -0.07 -0.15 11 6 0.00 -0.01 0.01 -0.01 0.03 0.02 -0.01 0.01 0.00 12 1 0.09 0.12 -0.04 -0.17 -0.09 0.13 0.24 0.23 -0.17 13 1 -0.07 0.07 -0.09 0.14 -0.09 -0.02 -0.26 0.22 -0.03 14 1 0.05 -0.06 0.02 -0.22 0.06 -0.08 0.28 -0.12 0.12 15 8 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.02 16 6 0.03 0.03 0.01 0.00 0.00 0.01 -0.01 -0.02 0.00 17 6 0.01 0.06 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 18 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.14 0.13 0.04 0.01 0.00 0.00 -0.01 0.00 0.01 20 1 0.08 -0.31 -0.09 0.00 -0.01 0.00 -0.01 0.02 0.00 21 1 -0.17 -0.19 0.18 -0.01 0.00 0.00 0.03 0.01 0.00 22 1 0.07 -0.42 -0.19 0.00 0.02 0.01 0.00 -0.05 -0.04 23 1 -0.26 -0.27 0.28 0.03 0.01 -0.01 -0.06 -0.04 0.03 24 1 -0.03 -0.29 -0.19 -0.02 0.01 -0.01 0.04 0.19 0.15 25 1 -0.27 -0.17 0.13 0.01 0.01 -0.01 0.17 0.12 -0.10 26 1 0.00 -0.03 -0.08 -0.13 -0.17 -0.03 -0.14 -0.23 -0.05 27 1 0.05 -0.05 0.00 0.24 -0.06 -0.13 0.24 -0.11 -0.12 28 1 -0.02 0.05 -0.01 0.20 0.15 0.12 0.18 0.16 0.12 61 62 63 A A A Frequencies -- 1668.8577 1671.4591 3046.2504 Red. masses -- 6.2193 7.0627 1.0371 Frc consts -- 10.2054 11.6256 5.6702 IR Inten -- 4.5946 2.1941 17.3293 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.01 -0.04 0.01 0.00 0.00 0.00 2 6 -0.25 0.08 0.15 0.07 0.24 -0.04 0.00 0.00 0.00 3 6 0.13 -0.13 -0.08 -0.03 -0.33 0.01 0.00 0.00 0.00 4 6 -0.23 0.07 0.14 0.12 0.27 -0.07 0.00 0.00 0.00 5 6 0.31 -0.15 -0.19 -0.02 -0.15 0.01 0.00 0.00 0.00 6 6 -0.15 0.14 0.09 0.03 0.35 -0.02 0.00 0.00 0.00 7 6 0.20 0.04 -0.12 -0.19 -0.29 0.12 0.00 0.00 0.00 8 1 -0.13 -0.27 0.08 0.35 0.19 -0.21 0.00 0.00 0.00 9 1 -0.13 -0.19 0.08 0.12 -0.33 -0.08 0.00 0.00 0.00 10 1 -0.40 0.18 0.25 -0.07 -0.14 0.03 0.00 0.00 0.00 11 6 0.02 -0.02 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 12 1 0.06 0.01 -0.05 -0.06 -0.07 0.03 0.01 0.00 0.01 13 1 -0.08 0.05 0.04 0.13 -0.14 0.01 0.00 -0.01 0.00 14 1 0.10 -0.05 0.02 -0.10 0.14 0.00 0.00 0.00 0.00 15 8 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.02 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.35 -0.26 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 -0.19 0.39 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.46 -0.37 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.10 0.04 -0.09 23 1 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.09 0.08 24 1 0.03 0.03 0.05 0.02 0.00 0.00 0.01 0.00 -0.01 25 1 0.06 0.01 0.00 -0.03 0.01 -0.02 -0.01 0.02 0.02 26 1 -0.09 -0.16 -0.02 0.00 -0.04 -0.05 0.01 0.00 0.00 27 1 0.09 -0.05 -0.03 0.01 -0.05 0.01 -0.01 -0.01 -0.01 28 1 0.07 0.18 0.02 -0.04 0.05 -0.01 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3047.3703 3048.9458 3053.1940 Red. masses -- 1.0394 1.0431 1.0566 Frc consts -- 5.6869 5.7134 5.8034 IR Inten -- 18.4742 8.7512 0.7968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.02 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 0.00 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 0.00 0.00 0.00 0.00 0.00 7 6 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 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.52 -0.19 0.50 0.02 -0.01 0.02 -0.06 0.02 -0.05 13 1 -0.32 -0.38 -0.08 -0.01 -0.01 0.00 0.04 0.05 0.01 14 1 0.18 0.10 -0.35 0.00 0.00 -0.01 -0.02 -0.01 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.04 0.01 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 0.01 -0.02 0.01 0.00 -0.01 0.01 0.04 -0.09 0.06 20 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.04 0.02 -0.04 21 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.05 0.04 22 1 0.05 0.02 -0.04 0.07 0.03 -0.06 0.37 0.17 -0.35 23 1 -0.02 0.06 0.05 -0.03 0.09 0.07 -0.14 0.40 0.32 24 1 -0.01 0.00 0.01 -0.08 -0.03 0.08 -0.19 -0.08 0.19 25 1 0.01 -0.02 -0.01 0.07 -0.20 -0.15 0.13 -0.36 -0.27 26 1 0.02 -0.02 0.01 -0.39 0.26 -0.09 0.13 -0.09 0.03 27 1 -0.02 -0.02 -0.03 0.38 0.29 0.55 -0.11 -0.08 -0.16 28 1 -0.01 0.00 0.02 0.20 -0.01 -0.29 -0.06 0.00 0.10 67 68 69 A A A Frequencies -- 3062.2060 3091.3201 3109.2438 Red. masses -- 1.0605 1.1010 1.0980 Frc consts -- 5.8592 6.1990 6.2541 IR Inten -- 62.1129 3.1412 12.1912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.02 -0.06 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 0.00 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 0.00 0.00 0.00 0.00 0.00 7 6 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 -0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.03 13 1 -0.02 -0.03 0.00 0.02 0.02 0.00 -0.03 -0.04 -0.01 14 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.05 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 17 6 0.02 0.03 -0.01 0.04 -0.03 -0.06 0.00 0.00 0.00 18 6 0.00 0.00 0.01 -0.02 0.01 0.03 0.01 0.00 -0.01 19 1 -0.05 0.09 -0.07 0.01 -0.02 0.02 0.01 -0.01 0.00 20 1 -0.03 -0.02 0.03 0.20 0.10 -0.18 -0.09 -0.04 0.08 21 1 0.02 -0.06 -0.04 0.07 -0.21 -0.17 -0.03 0.09 0.07 22 1 -0.34 -0.16 0.32 -0.35 -0.18 0.33 0.02 0.01 -0.02 23 1 0.09 -0.24 -0.20 -0.16 0.49 0.38 0.00 -0.01 -0.01 24 1 -0.22 -0.10 0.23 0.26 0.13 -0.26 0.14 0.07 -0.14 25 1 0.19 -0.54 -0.41 0.02 -0.08 -0.05 0.02 -0.05 -0.03 26 1 0.09 -0.06 0.02 0.01 -0.01 0.00 0.59 -0.42 0.11 27 1 -0.05 -0.03 -0.07 0.00 0.00 0.00 0.29 0.24 0.43 28 1 -0.04 0.00 0.06 0.00 0.00 0.00 -0.14 0.00 0.17 70 71 72 A A A Frequencies -- 3110.2385 3112.1853 3124.5433 Red. masses -- 1.0971 1.1026 1.1018 Frc consts -- 6.2528 6.2923 6.3374 IR Inten -- 12.7951 1.7144 16.9996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.02 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 0.00 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 0.00 0.00 0.00 0.00 0.00 7 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.44 -0.18 0.42 -0.02 0.01 -0.01 0.01 0.00 0.01 13 1 0.41 0.53 0.08 -0.01 -0.02 0.00 0.00 0.00 0.00 14 1 -0.18 -0.08 0.29 0.01 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 0.00 0.05 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.04 -0.02 -0.05 -0.02 0.08 -0.04 19 1 0.00 0.01 -0.01 0.01 0.00 -0.01 0.34 -0.63 0.48 20 1 -0.03 -0.01 0.02 -0.35 -0.17 0.32 -0.23 -0.09 0.19 21 1 -0.01 0.03 0.02 -0.12 0.38 0.30 0.09 -0.27 -0.24 22 1 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 23 1 0.01 -0.02 -0.01 -0.01 0.03 0.03 0.03 -0.09 -0.07 24 1 0.01 0.00 -0.01 0.37 0.18 -0.38 0.03 0.01 -0.03 25 1 0.00 -0.01 -0.01 0.08 -0.23 -0.17 0.01 -0.04 -0.02 26 1 0.04 -0.03 0.01 -0.16 0.12 -0.03 -0.01 0.00 0.00 27 1 0.02 0.02 0.03 -0.09 -0.07 -0.13 -0.01 0.00 -0.01 28 1 -0.01 0.00 0.01 0.04 0.00 -0.05 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3125.6790 3143.5981 3152.7291 Red. masses -- 1.1054 1.1021 1.1002 Frc consts -- 6.3629 6.4170 6.4433 IR Inten -- 50.4601 4.6857 3.8006 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 0.02 0.06 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 0.00 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 0.00 0.00 0.00 0.00 0.00 7 6 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 -0.01 0.01 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.05 0.05 -0.06 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.08 -0.01 0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.32 -0.40 -0.08 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 -0.38 -0.18 0.72 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.30 0.14 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.08 -0.26 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.27 0.13 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.10 -0.30 -0.23 0.00 0.01 0.01 0.00 0.00 0.00 24 1 0.35 0.18 -0.36 0.00 0.00 0.00 -0.01 -0.01 0.01 25 1 0.09 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.31 -0.22 0.08 27 1 -0.02 -0.02 -0.03 0.00 0.00 0.00 -0.10 -0.06 -0.11 28 1 0.01 0.00 -0.02 0.01 0.00 -0.01 0.52 0.00 -0.74 76 77 78 A A A Frequencies -- 3169.8062 3182.1133 3198.7687 Red. masses -- 1.0882 1.0900 1.0971 Frc consts -- 6.4418 6.5029 6.6142 IR Inten -- 3.0846 8.1720 10.6462 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.07 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.00 6 6 0.03 0.01 -0.02 -0.03 0.00 0.02 -0.06 -0.01 0.04 7 6 -0.01 0.01 0.00 0.04 -0.06 -0.02 -0.02 0.04 0.01 8 1 0.10 -0.15 -0.06 -0.45 0.66 0.25 0.27 -0.40 -0.15 9 1 -0.34 -0.06 0.20 0.35 0.05 -0.21 0.70 0.12 -0.41 10 1 0.29 0.83 -0.15 0.12 0.33 -0.06 0.08 0.24 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 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 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 164.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1388.467512576.432793305.79491 X 0.99994 -0.00520 0.00992 Y 0.00514 0.99997 0.00569 Z -0.00995 -0.00564 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06238 0.03362 0.02620 Rotational constants (GHZ): 1.29981 0.70048 0.54593 Zero-point vibrational energy 647467.6 (Joules/Mol) 154.74848 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.66 85.17 146.27 185.10 218.65 (Kelvin) 240.03 316.86 326.19 331.88 367.50 412.30 476.95 527.47 682.81 701.20 732.25 752.19 816.15 869.47 974.72 1107.83 1139.10 1146.89 1196.45 1301.93 1307.88 1323.61 1363.18 1431.51 1451.51 1508.72 1515.08 1531.26 1534.94 1570.43 1626.00 1637.66 1710.65 1723.16 1792.11 1854.12 1865.02 1877.84 1890.28 1929.86 1942.84 2030.52 2037.05 2039.51 2054.34 2127.24 2137.98 2147.78 2155.24 2157.68 2163.54 2164.50 2184.67 2197.01 2203.39 2401.11 2404.85 4382.87 4384.48 4386.75 4392.86 4405.83 4447.71 4473.50 4474.93 4477.73 4495.52 4497.15 4522.93 4536.07 4560.64 4578.35 4602.31 Zero-point correction= 0.246607 (Hartree/Particle) Thermal correction to Energy= 0.259289 Thermal correction to Enthalpy= 0.260234 Thermal correction to Gibbs Free Energy= 0.207760 Sum of electronic and zero-point Energies= -503.701760 Sum of electronic and thermal Energies= -503.689078 Sum of electronic and thermal Enthalpies= -503.688134 Sum of electronic and thermal Free Energies= -503.740607 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.707 47.580 110.440 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.195 Rotational 0.889 2.981 30.848 Vibrational 160.929 41.618 38.397 Vibration 1 0.596 1.977 4.718 Vibration 2 0.597 1.974 4.484 Vibration 3 0.604 1.948 3.422 Vibration 4 0.611 1.925 2.966 Vibration 5 0.619 1.900 2.647 Vibration 6 0.624 1.883 2.471 Vibration 7 0.647 1.810 1.957 Vibration 8 0.650 1.800 1.905 Vibration 9 0.652 1.794 1.874 Vibration 10 0.666 1.754 1.693 Vibration 11 0.684 1.699 1.494 Vibration 12 0.714 1.613 1.253 Vibration 13 0.740 1.541 1.094 Vibration 14 0.831 1.306 0.725 Vibration 15 0.843 1.278 0.690 Vibration 16 0.864 1.230 0.636 Vibration 17 0.878 1.200 0.604 Vibration 18 0.923 1.102 0.510 Vibration 19 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.273620D-95 -95.562852 -220.041598 Total V=0 0.738648D+18 17.868438 41.143598 Vib (Bot) 0.268960-109 -109.570312 -252.294966 Vib (Bot) 1 0.393008D+01 0.594401 1.368659 Vib (Bot) 2 0.348872D+01 0.542667 1.249536 Vib (Bot) 3 0.201809D+01 0.304940 0.702149 Vib (Bot) 4 0.158520D+01 0.200085 0.460712 Vib (Bot) 5 0.133354D+01 0.125005 0.287834 Vib (Bot) 6 0.120922D+01 0.082504 0.189972 Vib (Bot) 7 0.898099D+00 -0.046676 -0.107475 Vib (Bot) 8 0.870004D+00 -0.060479 -0.139257 Vib (Bot) 9 0.853600D+00 -0.068745 -0.158292 Vib (Bot) 10 0.762116D+00 -0.117979 -0.271656 Vib (Bot) 11 0.668581D+00 -0.174846 -0.402598 Vib (Bot) 12 0.563126D+00 -0.249394 -0.574251 Vib (Bot) 13 0.497751D+00 -0.302988 -0.697656 Vib (Bot) 14 0.354044D+00 -0.450942 -1.038333 Vib (Bot) 15 0.340997D+00 -0.467249 -1.075881 Vib (Bot) 16 0.320359D+00 -0.494363 -1.138312 Vib (Bot) 17 0.307956D+00 -0.511512 -1.177799 Vib (Bot) 18 0.272055D+00 -0.565344 -1.301752 Vib (Bot) 19 0.245992D+00 -0.609078 -1.402454 Vib (V=0) 0.726069D+04 3.860978 8.890230 Vib (V=0) 1 0.446176D+01 0.649506 1.495542 Vib (V=0) 2 0.402437D+01 0.604698 1.392369 Vib (V=0) 3 0.257910D+01 0.411469 0.947442 Vib (V=0) 4 0.216219D+01 0.334893 0.771120 Vib (V=0) 5 0.192419D+01 0.284248 0.654505 Vib (V=0) 6 0.180851D+01 0.257321 0.592504 Vib (V=0) 7 0.152790D+01 0.184095 0.423895 Vib (V=0) 8 0.150345D+01 0.177088 0.407761 Vib (V=0) 9 0.148926D+01 0.172970 0.398279 Vib (V=0) 10 0.141149D+01 0.149679 0.344649 Vib (V=0) 11 0.133487D+01 0.125437 0.288830 Vib (V=0) 12 0.125307D+01 0.097975 0.225595 Vib (V=0) 13 0.120552D+01 0.081174 0.186909 Vib (V=0) 14 0.111266D+01 0.046361 0.106750 Vib (V=0) 15 0.110521D+01 0.043445 0.100035 Vib (V=0) 16 0.109383D+01 0.038948 0.089682 Vib (V=0) 17 0.108723D+01 0.036321 0.083631 Vib (V=0) 18 0.106922D+01 0.029068 0.066931 Vib (V=0) 19 0.105724D+01 0.024172 0.055658 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.826415D+08 7.917198 18.230022 Rotational 0.123101D+07 6.090262 14.023346 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000528 -0.000009091 0.000002775 2 6 0.000000115 -0.000002757 0.000002471 3 6 0.000003661 -0.000000203 0.000001205 4 6 0.000000594 0.000004647 0.000002321 5 6 -0.000000182 0.000004696 0.000003945 6 6 0.000001845 0.000002605 0.000003222 7 6 0.000000066 -0.000001755 0.000002473 8 1 0.000000597 -0.000003921 0.000003412 9 1 0.000000420 0.000002963 0.000002724 10 1 0.000000735 0.000008271 0.000002946 11 6 0.000000888 0.000005010 0.000003448 12 1 -0.000000548 0.000007372 0.000000225 13 1 0.000000869 0.000010638 0.000004380 14 1 0.000000917 0.000006450 0.000004414 15 8 -0.000003583 -0.000004303 0.000006983 16 6 0.000003943 0.000006804 -0.000004967 17 6 -0.000002633 -0.000003822 -0.000004855 18 6 -0.000001078 0.000001289 -0.000008608 19 1 -0.000002552 0.000000909 -0.000010001 20 1 -0.000002030 -0.000002650 -0.000007493 21 1 -0.000002099 -0.000003259 -0.000009296 22 1 -0.000000886 0.000003288 -0.000004766 23 1 -0.000000904 0.000003068 -0.000003708 24 1 -0.000000323 -0.000004794 -0.000000297 25 1 0.000000094 -0.000006665 -0.000000775 26 1 0.000001167 -0.000008365 0.000004182 27 1 -0.000000093 -0.000008713 -0.000000146 28 1 0.000000472 -0.000007712 0.000003785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010638 RMS 0.000004300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006053 RMS 0.000000875 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 --- 0.00047 0.00177 0.00191 0.00359 0.00893 Eigenvalues --- 0.01502 0.01716 0.01887 0.01935 0.02212 Eigenvalues --- 0.02515 0.02566 0.02823 0.03281 0.03539 Eigenvalues --- 0.03869 0.04485 0.04527 0.04592 0.05150 Eigenvalues --- 0.05703 0.05763 0.05850 0.05879 0.06129 Eigenvalues --- 0.06834 0.10196 0.10373 0.11036 0.12014 Eigenvalues --- 0.12100 0.12188 0.12294 0.12334 0.13687 Eigenvalues --- 0.14482 0.14544 0.14634 0.14776 0.15090 Eigenvalues --- 0.16041 0.18474 0.18986 0.19430 0.19567 Eigenvalues --- 0.19640 0.21583 0.23590 0.24366 0.27206 Eigenvalues --- 0.29190 0.30963 0.32186 0.32233 0.33295 Eigenvalues --- 0.33389 0.33530 0.33649 0.33731 0.33850 Eigenvalues --- 0.34075 0.34189 0.34240 0.34490 0.34721 Eigenvalues --- 0.34871 0.35199 0.35590 0.35832 0.36038 Eigenvalues --- 0.37107 0.39142 0.41986 0.45364 0.47996 Eigenvalues --- 0.49951 0.52232 0.53873 Angle between quadratic step and forces= 74.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84564 0.00000 0.00000 0.00000 0.00000 2.84564 R2 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R3 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R4 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R5 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R6 2.62983 0.00000 0.00000 0.00000 0.00000 2.62983 R7 2.64014 0.00000 0.00000 0.00000 0.00000 2.64014 R8 2.60455 0.00000 0.00000 -0.00001 -0.00001 2.60454 R9 2.62911 0.00000 0.00000 0.00000 0.00000 2.62911 R10 2.84347 0.00000 0.00000 0.00000 0.00000 2.84347 R11 2.62042 0.00000 0.00000 0.00000 0.00000 2.62041 R12 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R13 2.61915 0.00000 0.00000 0.00000 0.00000 2.61915 R14 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R15 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R16 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R17 2.05980 0.00000 0.00000 0.00000 0.00000 2.05980 R18 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R19 2.69301 0.00001 0.00000 0.00002 0.00002 2.69303 R20 2.86986 0.00000 0.00000 -0.00002 -0.00002 2.86984 R21 2.06366 0.00000 0.00000 0.00000 0.00000 2.06365 R22 2.07012 0.00000 0.00000 -0.00001 -0.00001 2.07011 R23 2.88200 0.00000 0.00000 0.00001 0.00001 2.88201 R24 2.06704 0.00000 0.00000 0.00000 0.00000 2.06704 R25 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R26 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R27 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R28 2.06367 0.00000 0.00000 0.00000 0.00000 2.06367 A1 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A2 1.94854 0.00000 0.00000 0.00000 0.00000 1.94854 A3 1.93609 0.00000 0.00000 0.00000 0.00000 1.93609 A4 1.87399 0.00000 0.00000 -0.00001 -0.00001 1.87399 A5 1.89681 0.00000 0.00000 0.00000 0.00000 1.89682 A6 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A7 2.11706 0.00000 0.00000 0.00000 0.00000 2.11706 A8 2.10275 0.00000 0.00000 0.00000 0.00000 2.10274 A9 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 A10 2.12446 0.00000 0.00000 -0.00001 -0.00001 2.12445 A11 2.08811 0.00000 0.00000 0.00001 0.00001 2.08812 A12 2.06877 0.00000 0.00000 0.00000 0.00000 2.06876 A13 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A14 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A15 2.10849 0.00000 0.00000 0.00000 0.00000 2.10849 A16 2.11271 0.00000 0.00000 0.00000 0.00000 2.11271 A17 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A18 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A19 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A20 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A21 2.09714 0.00000 0.00000 -0.00001 -0.00001 2.09713 A22 2.11281 0.00000 0.00000 0.00000 0.00000 2.11281 A23 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 A24 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A25 1.94080 0.00000 0.00000 0.00000 0.00000 1.94080 A26 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A27 1.93819 0.00000 0.00000 0.00000 0.00000 1.93819 A28 1.87971 0.00000 0.00000 -0.00001 -0.00001 1.87971 A29 1.87557 0.00000 0.00000 0.00000 0.00000 1.87557 A30 1.90338 0.00000 0.00000 0.00001 0.00001 1.90339 A31 2.00745 0.00000 0.00000 0.00002 0.00002 2.00747 A32 1.97333 0.00000 0.00000 -0.00002 -0.00002 1.97331 A33 1.83906 0.00000 0.00000 -0.00001 -0.00001 1.83906 A34 1.92069 0.00000 0.00000 -0.00001 -0.00001 1.92068 A35 1.92743 0.00000 0.00000 0.00001 0.00001 1.92744 A36 1.91692 0.00000 0.00000 0.00001 0.00001 1.91694 A37 1.88315 0.00000 0.00000 0.00001 0.00001 1.88316 A38 1.93644 0.00000 0.00000 0.00001 0.00001 1.93645 A39 1.90350 0.00000 0.00000 0.00000 0.00000 1.90350 A40 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A41 1.92128 0.00000 0.00000 -0.00001 -0.00001 1.92128 A42 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A43 1.87315 0.00000 0.00000 0.00000 0.00000 1.87315 A44 1.94195 0.00000 0.00000 -0.00001 -0.00001 1.94194 A45 1.93860 0.00000 0.00000 0.00000 0.00000 1.93859 A46 1.93727 0.00000 0.00000 0.00000 0.00000 1.93727 A47 1.88141 0.00000 0.00000 0.00000 0.00000 1.88141 A48 1.88121 0.00000 0.00000 0.00000 0.00000 1.88122 A49 1.88081 0.00000 0.00000 0.00000 0.00000 1.88081 D1 2.52644 0.00000 0.00000 0.00006 0.00006 2.52650 D2 -0.58381 0.00000 0.00000 0.00007 0.00007 -0.58374 D3 -1.67691 0.00000 0.00000 0.00005 0.00005 -1.67686 D4 1.49602 0.00000 0.00000 0.00006 0.00006 1.49608 D5 0.42607 0.00000 0.00000 0.00005 0.00005 0.42612 D6 -2.68419 0.00000 0.00000 0.00006 0.00006 -2.68413 D7 -3.06948 0.00000 0.00000 0.00002 0.00002 -3.06946 D8 0.00577 0.00000 0.00000 0.00000 0.00000 0.00577 D9 0.04147 0.00000 0.00000 0.00001 0.00001 0.04148 D10 3.11672 0.00000 0.00000 -0.00001 -0.00001 3.11671 D11 3.09591 0.00000 0.00000 -0.00002 -0.00002 3.09589 D12 -0.02325 0.00000 0.00000 -0.00001 -0.00001 -0.02326 D13 -0.01530 0.00000 0.00000 -0.00001 -0.00001 -0.01531 D14 -3.13446 0.00000 0.00000 0.00000 0.00000 -3.13446 D15 -0.03507 0.00000 0.00000 0.00000 0.00000 -0.03508 D16 3.09648 0.00000 0.00000 -0.00001 -0.00001 3.09646 D17 -3.11104 0.00000 0.00000 0.00001 0.00001 -3.11102 D18 0.02051 0.00000 0.00000 0.00000 0.00000 0.02052 D19 1.33339 0.00000 0.00000 -0.00003 -0.00003 1.33336 D20 -1.87243 0.00000 0.00000 -0.00005 -0.00005 -1.87248 D21 0.00228 0.00000 0.00000 0.00000 0.00000 0.00227 D22 3.13504 0.00000 0.00000 -0.00001 -0.00001 3.13503 D23 -3.12929 0.00000 0.00000 0.00001 0.00001 -3.12928 D24 0.00347 0.00000 0.00000 0.00001 0.00001 0.00348 D25 1.52490 0.00000 0.00000 -0.00006 -0.00006 1.52484 D26 -2.67452 0.00000 0.00000 -0.00007 -0.00007 -2.67459 D27 -0.56276 0.00000 0.00000 -0.00006 -0.00006 -0.56282 D28 -1.62699 0.00000 0.00000 -0.00007 -0.00007 -1.62706 D29 0.45677 0.00000 0.00000 -0.00008 -0.00008 0.45669 D30 2.56853 0.00000 0.00000 -0.00007 -0.00007 2.56846 D31 0.02295 0.00000 0.00000 0.00001 0.00001 0.02296 D32 3.13874 0.00000 0.00000 0.00000 0.00000 3.13873 D33 -3.10971 0.00000 0.00000 0.00001 0.00001 -3.10971 D34 0.00607 0.00000 0.00000 0.00000 0.00000 0.00607 D35 -0.01624 0.00000 0.00000 0.00000 0.00000 -0.01624 D36 3.10266 0.00000 0.00000 -0.00001 -0.00001 3.10265 D37 -3.13202 0.00000 0.00000 0.00001 0.00001 -3.13201 D38 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D39 1.29845 0.00000 0.00000 0.00003 0.00003 1.29848 D40 -2.87809 0.00000 0.00000 0.00004 0.00004 -2.87806 D41 -0.85218 0.00000 0.00000 0.00004 0.00004 -0.85214 D42 3.11931 0.00000 0.00000 0.00001 0.00001 3.11932 D43 -1.04471 0.00000 0.00000 0.00000 0.00000 -1.04471 D44 0.99349 0.00000 0.00000 0.00001 0.00001 0.99350 D45 1.06368 0.00000 0.00000 0.00002 0.00002 1.06370 D46 -3.10034 0.00000 0.00000 0.00001 0.00001 -3.10033 D47 -1.06214 0.00000 0.00000 0.00002 0.00002 -1.06212 D48 -1.01116 0.00000 0.00000 -0.00002 -0.00002 -1.01117 D49 1.10800 0.00000 0.00000 -0.00002 -0.00002 1.10798 D50 -3.13698 0.00000 0.00000 -0.00001 -0.00001 -3.13700 D51 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D52 -1.04045 0.00000 0.00000 0.00000 0.00000 -1.04044 D53 1.05174 0.00000 0.00000 0.00000 0.00000 1.05174 D54 1.03799 0.00000 0.00000 0.00000 0.00000 1.03799 D55 3.13406 0.00000 0.00000 0.00000 0.00000 3.13405 D56 -1.05694 0.00000 0.00000 0.00000 0.00000 -1.05694 D57 -1.02815 0.00000 0.00000 0.00000 0.00000 -1.02815 D58 1.06792 0.00000 0.00000 0.00000 0.00000 1.06792 D59 -3.12308 0.00000 0.00000 0.00000 0.00000 -3.12308 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-3.417765D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 -DE/DX = 0.0 ! ! R2 R(1,26) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,27) 1.093 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3981 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3971 -DE/DX = 0.0 ! ! R8 R(3,15) 1.3783 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5047 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3867 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0843 -DE/DX = 0.0 ! ! R13 R(6,7) 1.386 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0826 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R17 R(11,13) 1.09 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4251 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5187 -DE/DX = 0.0 ! ! R21 R(16,24) 1.092 -DE/DX = 0.0 ! ! R22 R(16,25) 1.0955 -DE/DX = 0.0 ! ! R23 R(17,18) 1.5251 -DE/DX = 0.0 ! ! R24 R(17,22) 1.0938 -DE/DX = 0.0 ! ! R25 R(17,23) 1.0927 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0899 -DE/DX = 0.0 ! ! R27 R(18,20) 1.0923 -DE/DX = 0.0 ! ! R28 R(18,21) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,26) 110.1074 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.6432 -DE/DX = 0.0 ! ! A3 A(2,1,28) 110.9297 -DE/DX = 0.0 ! ! A4 A(26,1,27) 107.3717 -DE/DX = 0.0 ! ! A5 A(26,1,28) 108.6794 -DE/DX = 0.0 ! ! A6 A(27,1,28) 107.9853 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2986 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4786 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1993 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.7224 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.6399 -DE/DX = 0.0 ! ! A12 A(4,3,15) 118.5316 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.232 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.9576 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.8078 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0494 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.9471 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0015 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.6948 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1314 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.1572 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0549 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8761 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0565 -DE/DX = 0.0 ! ! A25 A(4,11,12) 111.1998 -DE/DX = 0.0 ! ! A26 A(4,11,13) 110.2592 -DE/DX = 0.0 ! ! A27 A(4,11,14) 111.0501 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.6996 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.4625 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0559 -DE/DX = 0.0 ! ! A31 A(3,15,16) 115.0185 -DE/DX = 0.0 ! ! A32 A(15,16,17) 113.0633 -DE/DX = 0.0 ! ! A33 A(15,16,24) 105.3706 -DE/DX = 0.0 ! ! A34 A(15,16,25) 110.0477 -DE/DX = 0.0 ! ! A35 A(17,16,24) 110.4336 -DE/DX = 0.0 ! ! A36 A(17,16,25) 109.8317 -DE/DX = 0.0 ! ! A37 A(24,16,25) 107.8964 -DE/DX = 0.0 ! ! A38 A(16,17,18) 110.95 -DE/DX = 0.0 ! ! A39 A(16,17,22) 109.0624 -DE/DX = 0.0 ! ! A40 A(16,17,23) 108.8164 -DE/DX = 0.0 ! ! A41 A(18,17,22) 110.0815 -DE/DX = 0.0 ! ! A42 A(18,17,23) 110.5183 -DE/DX = 0.0 ! ! A43 A(22,17,23) 107.3234 -DE/DX = 0.0 ! ! A44 A(17,18,19) 111.2654 -DE/DX = 0.0 ! ! A45 A(17,18,20) 111.0733 -DE/DX = 0.0 ! ! A46 A(17,18,21) 110.9977 -DE/DX = 0.0 ! ! A47 A(19,18,20) 107.7967 -DE/DX = 0.0 ! ! A48 A(19,18,21) 107.7856 -DE/DX = 0.0 ! ! A49 A(20,18,21) 107.7623 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) 144.7546 -DE/DX = 0.0 ! ! D2 D(26,1,2,7) -33.4499 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -96.08 -DE/DX = 0.0 ! ! D4 D(27,1,2,7) 85.7155 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 24.412 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) -153.7925 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -175.8682 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.3307 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 2.376 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 178.575 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.3827 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.3322 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.8765 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5914 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -2.0095 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 177.415 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) -178.2492 -DE/DX = 0.0 ! ! D18 D(15,3,4,11) 1.1753 -DE/DX = 0.0 ! ! D19 D(2,3,15,16) 76.3974 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) -107.2825 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1305 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 179.6244 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.2949 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 0.199 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 87.3705 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -153.2386 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -32.2437 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) -93.2198 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) 26.171 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 147.166 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) 1.3152 -DE/DX = 0.0 ! ! D32 D(4,5,6,9) 179.8364 -DE/DX = 0.0 ! ! D33 D(10,5,6,7) -178.1734 -DE/DX = 0.0 ! ! D34 D(10,5,6,9) 0.3479 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) -0.9307 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 177.7691 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) -179.4516 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) -0.7518 -DE/DX = 0.0 ! ! D39 D(3,15,16,17) 74.3956 -DE/DX = 0.0 ! ! D40 D(3,15,16,24) -164.9026 -DE/DX = 0.0 ! ! D41 D(3,15,16,25) -48.8265 -DE/DX = 0.0 ! ! D42 D(15,16,17,18) 178.7236 -DE/DX = 0.0 ! ! D43 D(15,16,17,22) -59.8577 -DE/DX = 0.0 ! ! D44 D(15,16,17,23) 56.9227 -DE/DX = 0.0 ! ! D45 D(24,16,17,18) 60.9446 -DE/DX = 0.0 ! ! D46 D(24,16,17,22) -177.6366 -DE/DX = 0.0 ! ! D47 D(24,16,17,23) -60.8562 -DE/DX = 0.0 ! ! D48 D(25,16,17,18) -57.935 -DE/DX = 0.0 ! ! D49 D(25,16,17,22) 63.4838 -DE/DX = 0.0 ! ! D50 D(25,16,17,23) -179.7358 -DE/DX = 0.0 ! ! D51 D(16,17,18,19) -179.7089 -DE/DX = 0.0 ! ! D52 D(16,17,18,20) -59.6132 -DE/DX = 0.0 ! ! D53 D(16,17,18,21) 60.2603 -DE/DX = 0.0 ! ! D54 D(22,17,18,19) 59.4725 -DE/DX = 0.0 ! ! D55 D(22,17,18,20) 179.5682 -DE/DX = 0.0 ! ! D56 D(22,17,18,21) -60.5583 -DE/DX = 0.0 ! ! D57 D(23,17,18,19) -58.9085 -DE/DX = 0.0 ! ! D58 D(23,17,18,20) 61.1872 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 09:57:04 2017.