Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124619/Gau-17627.inp" -scrdir="/scratch/webmo-13362/124619/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17628. 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. 2-Isopropoxy-1,3-dimethylbenzene ----------------------------------- 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 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 C 16 B20 17 A19 18 D18 0 H 21 B21 16 A20 17 D19 0 H 21 B22 16 A21 17 D20 0 H 21 B23 16 A22 17 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 1.50527 B2 1.40387 B3 1.4049 B4 1.39881 B5 1.39345 B6 1.39808 B7 1.08705 B8 1.08554 B9 1.08726 B10 1.50659 B11 1.09417 B12 1.09166 B13 1.09214 B14 1.38389 B15 1.44709 B16 1.51828 B17 1.0925 B18 1.09224 B19 1.0933 B20 1.51318 B21 1.09117 B22 1.09232 B23 1.09244 B24 1.09577 B25 1.0919 B26 1.09099 B27 1.0933 A1 120.83875 A2 121.7663 A3 118.11799 A4 121.1366 A5 118.22951 A6 118.9559 A7 120.17482 A8 119.95323 A9 120.35547 A10 111.89292 A11 110.79654 A12 109.99628 A13 119.87978 A14 114.13062 A15 111.05488 A16 110.92095 A17 110.25206 A18 109.82555 A19 112.71098 A20 110.62388 A21 110.37375 A22 109.77387 A23 109.03683 A24 110.17835 A25 110.98038 A26 111.38729 D1 176.33507 D2 3.1014 D3 -1.0751 D4 -2.70351 D5 179.8409 D6 -179.60625 D7 177.36764 D8 176.45916 D9 87.77553 D10 -151.54151 D11 -31.55461 D12 178.65021 D13 74.4226 D14 69.40076 D15 -57.92867 D16 62.94134 D17 -177.40497 D18 -176.22024 D19 -179.60031 D20 -59.10157 D21 60.65012 D22 61.5421 D23 -158.68222 D24 -37.97717 D25 81.65403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 estimate D2E/DX2 ! ! R2 R(1,26) 1.0919 estimate D2E/DX2 ! ! R3 R(1,27) 1.091 estimate D2E/DX2 ! ! R4 R(1,28) 1.0933 estimate D2E/DX2 ! ! R5 R(2,3) 1.4039 estimate D2E/DX2 ! ! R6 R(2,7) 1.3981 estimate D2E/DX2 ! ! R7 R(3,4) 1.4049 estimate D2E/DX2 ! ! R8 R(3,15) 1.3839 estimate D2E/DX2 ! ! R9 R(4,5) 1.3988 estimate D2E/DX2 ! ! R10 R(4,11) 1.5066 estimate D2E/DX2 ! ! R11 R(5,6) 1.3934 estimate D2E/DX2 ! ! R12 R(5,10) 1.0873 estimate D2E/DX2 ! ! R13 R(6,7) 1.3942 estimate D2E/DX2 ! ! R14 R(6,9) 1.0855 estimate D2E/DX2 ! ! R15 R(7,8) 1.087 estimate D2E/DX2 ! ! R16 R(11,12) 1.0942 estimate D2E/DX2 ! ! R17 R(11,13) 1.0917 estimate D2E/DX2 ! ! R18 R(11,14) 1.0921 estimate D2E/DX2 ! ! R19 R(15,16) 1.4471 estimate D2E/DX2 ! ! R20 R(16,17) 1.5183 estimate D2E/DX2 ! ! R21 R(16,21) 1.5132 estimate D2E/DX2 ! ! R22 R(16,25) 1.0958 estimate D2E/DX2 ! ! R23 R(17,18) 1.0925 estimate D2E/DX2 ! ! R24 R(17,19) 1.0922 estimate D2E/DX2 ! ! R25 R(17,20) 1.0933 estimate D2E/DX2 ! ! R26 R(21,22) 1.0912 estimate D2E/DX2 ! ! R27 R(21,23) 1.0923 estimate D2E/DX2 ! ! R28 R(21,24) 1.0924 estimate D2E/DX2 ! ! A1 A(2,1,26) 110.1784 estimate D2E/DX2 ! ! A2 A(2,1,27) 110.9804 estimate D2E/DX2 ! ! A3 A(2,1,28) 111.3873 estimate D2E/DX2 ! ! A4 A(26,1,27) 108.9049 estimate D2E/DX2 ! ! A5 A(26,1,28) 107.8637 estimate D2E/DX2 ! ! A6 A(27,1,28) 107.4142 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8387 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.9246 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.2295 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.7663 estimate D2E/DX2 ! ! A11 A(2,3,15) 118.2093 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.8798 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.118 estimate D2E/DX2 ! ! A14 A(3,4,11) 121.4792 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.3555 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.1366 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.8964 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.9532 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6017 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.1748 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.2025 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0665 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.9559 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.9763 estimate D2E/DX2 ! ! A25 A(4,11,12) 111.8929 estimate D2E/DX2 ! ! A26 A(4,11,13) 110.7965 estimate D2E/DX2 ! ! A27 A(4,11,14) 109.9963 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.0742 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.434 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.5214 estimate D2E/DX2 ! ! A31 A(3,15,16) 114.1306 estimate D2E/DX2 ! ! A32 A(15,16,17) 111.0549 estimate D2E/DX2 ! ! A33 A(15,16,21) 105.6235 estimate D2E/DX2 ! ! A34 A(15,16,25) 108.4719 estimate D2E/DX2 ! ! A35 A(17,16,21) 112.711 estimate D2E/DX2 ! ! A36 A(17,16,25) 109.0368 estimate D2E/DX2 ! ! A37 A(21,16,25) 109.8299 estimate D2E/DX2 ! ! A38 A(16,17,18) 110.9209 estimate D2E/DX2 ! ! A39 A(16,17,19) 110.2521 estimate D2E/DX2 ! ! A40 A(16,17,20) 109.8256 estimate D2E/DX2 ! ! A41 A(18,17,19) 109.0282 estimate D2E/DX2 ! ! A42 A(18,17,20) 108.1361 estimate D2E/DX2 ! ! A43 A(19,17,20) 108.6181 estimate D2E/DX2 ! ! A44 A(16,21,22) 110.6239 estimate D2E/DX2 ! ! A45 A(16,21,23) 110.3737 estimate D2E/DX2 ! ! A46 A(16,21,24) 109.7739 estimate D2E/DX2 ! ! A47 A(22,21,23) 108.8234 estimate D2E/DX2 ! ! A48 A(22,21,24) 108.5337 estimate D2E/DX2 ! ! A49 A(23,21,24) 108.6622 estimate D2E/DX2 ! ! D1 D(26,1,2,3) -158.6822 estimate D2E/DX2 ! ! D2 D(26,1,2,7) 20.3303 estimate D2E/DX2 ! ! D3 D(27,1,2,3) -37.9772 estimate D2E/DX2 ! ! D4 D(27,1,2,7) 141.0354 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 81.654 estimate D2E/DX2 ! ! D6 D(28,1,2,7) -99.3334 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 176.3351 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 0.7146 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -2.7035 estimate D2E/DX2 ! ! D10 D(7,2,3,15) -178.324 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -178.7758 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.8032 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.2619 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.8409 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 3.1014 estimate D2E/DX2 ! ! D16 D(2,3,4,11) -174.4037 estimate D2E/DX2 ! ! D17 D(15,3,4,5) 178.6502 estimate D2E/DX2 ! ! D18 D(15,3,4,11) 1.1451 estimate D2E/DX2 ! ! D19 D(2,3,15,16) -109.8716 estimate D2E/DX2 ! ! D20 D(4,3,15,16) 74.4226 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.0751 estimate D2E/DX2 ! ! D22 D(3,4,5,10) -179.7252 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 176.4592 estimate D2E/DX2 ! ! D24 D(11,4,5,10) -2.1909 estimate D2E/DX2 ! ! D25 D(3,4,11,12) -94.7745 estimate D2E/DX2 ! ! D26 D(3,4,11,13) 25.9084 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 145.8953 estimate D2E/DX2 ! ! D28 D(5,4,11,12) 87.7755 estimate D2E/DX2 ! ! D29 D(5,4,11,13) -151.5415 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -31.5546 estimate D2E/DX2 ! ! D31 D(4,5,6,7) -1.2683 estimate D2E/DX2 ! ! D32 D(4,5,6,9) -179.6063 estimate D2E/DX2 ! ! D33 D(10,5,6,7) 177.3676 estimate D2E/DX2 ! ! D34 D(10,5,6,9) -0.9703 estimate D2E/DX2 ! ! D35 D(5,6,7,2) 1.6876 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -177.8871 estimate D2E/DX2 ! ! D37 D(9,6,7,2) -179.9749 estimate D2E/DX2 ! ! D38 D(9,6,7,8) 0.4504 estimate D2E/DX2 ! ! D39 D(3,15,16,17) 69.4008 estimate D2E/DX2 ! ! D40 D(3,15,16,21) -168.104 estimate D2E/DX2 ! ! D41 D(3,15,16,25) -50.4071 estimate D2E/DX2 ! ! D42 D(15,16,17,18) -57.9287 estimate D2E/DX2 ! ! D43 D(15,16,17,19) 62.9413 estimate D2E/DX2 ! ! D44 D(15,16,17,20) -177.405 estimate D2E/DX2 ! ! D45 D(21,16,17,18) -176.2202 estimate D2E/DX2 ! ! D46 D(21,16,17,19) -55.3502 estimate D2E/DX2 ! ! D47 D(21,16,17,20) 64.3035 estimate D2E/DX2 ! ! D48 D(25,16,17,18) 61.5421 estimate D2E/DX2 ! ! D49 D(25,16,17,19) -177.5879 estimate D2E/DX2 ! ! D50 D(25,16,17,20) -57.9342 estimate D2E/DX2 ! ! D51 D(15,16,21,22) 58.9706 estimate D2E/DX2 ! ! D52 D(15,16,21,23) 179.4693 estimate D2E/DX2 ! ! D53 D(15,16,21,24) -60.779 estimate D2E/DX2 ! ! D54 D(17,16,21,22) -179.6003 estimate D2E/DX2 ! ! D55 D(17,16,21,23) -59.1016 estimate D2E/DX2 ! ! D56 D(17,16,21,24) 60.6501 estimate D2E/DX2 ! ! D57 D(25,16,21,22) -57.8102 estimate D2E/DX2 ! ! D58 D(25,16,21,23) 62.6885 estimate D2E/DX2 ! ! D59 D(25,16,21,24) -177.5598 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 1.505268 3 6 0 1.205380 0.000000 2.224924 4 6 0 1.229375 0.076351 3.627540 5 6 0 0.007377 0.087023 4.308178 6 6 0 -1.202312 0.046242 3.617755 7 6 0 -1.199160 0.020669 2.223757 8 1 0 -2.139476 0.023541 1.678353 9 1 0 -2.141709 0.061673 4.161530 10 1 0 0.011077 0.150362 5.393587 11 6 0 2.524789 0.201117 4.386594 12 1 0 2.898392 -0.772173 4.718762 13 1 0 3.294046 0.665604 3.766733 14 1 0 2.378220 0.816534 5.276843 15 8 0 2.392157 0.015210 1.513241 16 6 0 3.138315 -1.222836 1.580669 17 6 0 2.427600 -2.330005 0.822891 18 1 0 1.420815 -2.488108 1.216525 19 1 0 2.359832 -2.078912 -0.237931 20 1 0 2.983853 -3.265636 0.925277 21 6 0 4.503678 -0.907373 1.009716 22 1 0 4.985963 -0.113899 1.582831 23 1 0 5.139751 -1.795093 1.032474 24 1 0 4.403399 -0.575651 -0.026298 25 1 0 3.233564 -1.513936 2.632766 26 1 0 -0.954763 0.372588 -0.376645 27 1 0 0.802962 0.626828 -0.390626 28 1 0 0.147764 -1.007226 -0.398692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505268 0.000000 3 C 2.530460 1.403868 0.000000 4 C 3.830957 2.453819 1.404897 0.000000 5 C 4.309063 2.804270 2.404731 1.398807 0.000000 6 C 3.812590 2.431110 2.781924 2.431893 1.393447 7 C 2.526561 1.398084 2.404629 2.805617 2.409345 8 H 2.719335 2.146595 3.389300 3.892464 3.395436 9 H 4.680710 3.412689 3.867460 3.413146 2.154233 10 H 5.395694 3.891241 3.389601 2.146777 1.087262 11 C 5.065295 3.836280 2.540493 1.506595 2.521216 12 H 5.591390 4.395847 3.111554 2.167113 3.043807 13 H 5.047974 4.050678 2.680061 2.151618 3.380845 14 H 5.845317 4.532928 3.369940 2.141943 2.662967 15 O 2.830644 2.392218 1.383894 2.413723 3.674779 16 C 3.720599 3.368981 2.376264 3.085712 4.354056 17 C 3.464003 3.433338 2.981349 3.884887 4.883312 18 H 3.112769 2.879717 2.693318 3.525066 4.264671 19 H 3.153933 3.595751 3.423491 4.567817 5.558096 20 H 4.519280 4.461406 3.939089 4.642121 5.616382 21 C 4.703825 4.620824 3.630265 4.306016 5.664397 22 H 5.232414 4.987867 3.836413 4.281237 5.679279 23 H 5.541245 5.464699 4.485930 5.052496 6.372900 24 H 4.440945 4.697552 3.953062 4.883653 6.209012 25 H 4.436146 3.744221 2.563565 2.745061 3.972198 26 H 1.091904 2.142893 3.401940 4.570745 4.791120 27 H 1.090986 2.152225 2.719550 4.078051 4.796155 28 H 1.093295 2.159028 3.002735 4.307501 4.834430 6 7 8 9 10 6 C 0.000000 7 C 1.394236 0.000000 8 H 2.154083 1.087045 0.000000 9 H 1.085539 2.155236 2.483471 0.000000 10 H 2.153307 3.395484 4.294639 2.481998 0.000000 11 C 3.808725 4.310246 5.396431 4.674002 2.708387 12 H 4.324095 4.862466 5.937791 5.138913 3.105326 13 H 4.541260 4.794332 5.856342 5.483432 3.700002 14 H 4.020713 4.769946 5.829884 4.716300 2.461865 15 O 4.165351 3.660932 4.534648 5.250860 4.554656 16 C 4.959972 4.557802 5.423843 6.015767 5.118948 17 C 5.160822 4.543291 5.208568 6.143714 5.734376 18 H 4.366879 3.764671 4.381477 5.278827 5.137775 19 H 5.663168 4.809842 5.323178 6.648401 6.496177 20 H 5.978457 5.475714 6.134680 6.914890 6.361779 21 C 6.345831 5.904026 6.741303 7.418500 6.365578 22 H 6.516235 6.219699 7.127405 7.581835 6.272256 23 H 7.091965 6.700593 7.530719 8.139916 7.007667 24 H 6.714899 6.066879 6.787789 7.796314 7.013896 25 H 4.804306 4.708646 5.669594 5.806309 4.558119 26 H 4.015348 2.635464 2.397582 4.701121 5.854725 27 H 4.519438 3.348272 3.647269 5.450927 5.857578 28 H 4.366274 3.122181 3.257002 5.213430 5.908400 11 12 13 14 15 11 C 0.000000 12 H 1.094170 0.000000 13 H 1.091665 1.769210 0.000000 14 H 1.092138 1.762392 1.772555 0.000000 15 O 2.882414 3.339403 2.512895 3.847989 0.000000 16 C 3.205818 3.179353 2.892980 4.289345 1.447085 17 C 4.372185 4.222120 4.288427 5.453516 2.444969 18 H 4.301165 4.170531 4.467488 5.321979 2.701509 19 H 5.158679 5.154262 4.943931 6.228698 2.730018 20 H 4.920348 4.540395 4.860528 5.997252 3.385226 21 C 4.067930 4.043790 3.396852 5.069300 2.358648 22 H 3.744022 3.824309 2.870477 4.616466 2.597950 23 H 4.698191 4.433822 4.115559 5.697484 3.325298 24 H 4.858617 4.981893 4.142277 5.844898 2.600845 25 H 2.553366 2.239181 2.457627 3.626824 2.073545 26 H 5.901282 6.490027 5.941870 6.577826 3.860215 27 H 5.095855 5.696830 4.846713 5.885374 2.554275 28 H 5.478075 5.814597 5.481625 6.364962 3.120603 16 17 18 19 20 16 C 0.000000 17 C 1.518277 0.000000 18 H 2.164098 1.092503 0.000000 19 H 2.155506 1.092238 1.778943 0.000000 20 H 2.150913 1.093300 1.769876 1.775041 0.000000 21 C 1.513182 2.523665 3.470668 2.743210 2.806849 22 H 2.154890 3.468985 4.298992 3.751401 3.791341 23 H 2.152613 2.772331 3.787431 3.069598 2.611874 24 H 2.145141 2.775367 3.754719 2.545731 3.186946 25 H 1.095773 2.142707 2.498161 3.053442 2.458928 26 H 4.809338 4.492580 4.045386 4.125001 5.517641 27 H 3.572272 3.585377 3.559144 3.125410 4.651791 28 H 3.592736 2.905110 2.534285 2.463250 3.859625 21 22 23 24 25 21 C 0.000000 22 H 1.091174 0.000000 23 H 1.092315 1.775656 0.000000 24 H 1.092438 1.772538 1.774894 0.000000 25 H 2.148347 2.476564 2.504702 3.052787 0.000000 26 H 5.775368 6.274427 6.620238 5.452687 5.491594 27 H 4.243822 4.684090 5.167073 3.813376 4.430755 28 H 4.579036 5.304021 5.252514 4.293643 4.355302 26 27 28 26 H 0.000000 27 H 1.776072 0.000000 28 H 1.766335 1.760535 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 -0.385361 -2.491874 -0.611531 2 6 0 -1.018280 -1.171211 -0.263545 3 6 0 -0.277919 0.019990 -0.324788 4 6 0 -0.867761 1.270944 -0.077934 5 6 0 -2.214195 1.301876 0.299980 6 6 0 -2.959442 0.129402 0.407716 7 6 0 -2.363599 -1.095258 0.109266 8 1 0 -2.948665 -2.010130 0.157999 9 1 0 -4.005108 0.172075 0.696084 10 1 0 -2.684669 2.263530 0.489753 11 6 0 -0.100129 2.553576 -0.266148 12 1 0 0.349208 2.901108 0.669013 13 1 0 0.699281 2.423024 -0.998017 14 1 0 -0.769302 3.340814 -0.620025 15 8 0 1.044027 -0.051414 -0.727930 16 6 0 1.999320 0.204930 0.328365 17 6 0 2.005295 -0.923543 1.344081 18 1 0 1.011831 -1.064827 1.776088 19 1 0 2.324144 -1.855450 0.871992 20 1 0 2.699003 -0.688243 2.155689 21 6 0 3.334635 0.376156 -0.362530 22 1 0 3.294308 1.198684 -1.078408 23 1 0 4.117808 0.584442 0.369870 24 1 0 3.592909 -0.539358 -0.899698 25 1 0 1.718841 1.137119 0.831430 26 1 0 -1.154831 -3.220794 -0.873917 27 1 0 0.302501 -2.386067 -1.451710 28 1 0 0.185139 -2.894548 0.229705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3855197 0.7711724 0.5623557 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 722.5332197318 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= 8.60D-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) = -503.954207884 A.U. after 14 cycles NFock= 14 Conv=0.40D-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 -- -19.63290 -10.59403 -10.58843 -10.54712 -10.54527 Alpha occ. eigenvalues -- -10.53625 -10.53563 -10.53499 -10.53194 -10.52659 Alpha occ. eigenvalues -- -10.52650 -10.52637 -1.16904 -0.95833 -0.88904 Alpha occ. eigenvalues -- -0.88111 -0.84154 -0.78845 -0.77618 -0.76724 Alpha occ. eigenvalues -- -0.69221 -0.66165 -0.65027 -0.59597 -0.55820 Alpha occ. eigenvalues -- -0.54361 -0.53312 -0.51778 -0.49120 -0.48555 Alpha occ. eigenvalues -- -0.47873 -0.46994 -0.46597 -0.45675 -0.45226 Alpha occ. eigenvalues -- -0.44527 -0.43559 -0.42805 -0.41313 -0.40570 Alpha occ. eigenvalues -- -0.39981 -0.38404 -0.34502 -0.28917 -0.28192 Alpha virt. eigenvalues -- 0.01176 0.01860 0.02140 0.02311 0.02926 Alpha virt. eigenvalues -- 0.03139 0.03764 0.03839 0.05039 0.05455 Alpha virt. eigenvalues -- 0.05810 0.06231 0.06463 0.07959 0.08088 Alpha virt. eigenvalues -- 0.08447 0.08870 0.09229 0.09668 0.09712 Alpha virt. eigenvalues -- 0.11748 0.12251 0.12316 0.12977 0.13352 Alpha virt. eigenvalues -- 0.13637 0.14983 0.15612 0.15803 0.16064 Alpha virt. eigenvalues -- 0.16988 0.17252 0.18014 0.18175 0.18609 Alpha virt. eigenvalues -- 0.19449 0.20071 0.20250 0.20813 0.21091 Alpha virt. eigenvalues -- 0.21830 0.22553 0.22812 0.23121 0.23190 Alpha virt. eigenvalues -- 0.23474 0.24226 0.25061 0.25447 0.25511 Alpha virt. eigenvalues -- 0.25940 0.26153 0.26655 0.27597 0.27800 Alpha virt. eigenvalues -- 0.28065 0.28646 0.29090 0.29508 0.30250 Alpha virt. eigenvalues -- 0.31201 0.31738 0.32248 0.33092 0.33842 Alpha virt. eigenvalues -- 0.34500 0.34863 0.35549 0.37596 0.38556 Alpha virt. eigenvalues -- 0.39412 0.40371 0.40613 0.40901 0.42077 Alpha virt. eigenvalues -- 0.42840 0.44855 0.47060 0.48720 0.49395 Alpha virt. eigenvalues -- 0.49970 0.50198 0.51565 0.53250 0.53646 Alpha virt. eigenvalues -- 0.54709 0.55888 0.56246 0.56774 0.57254 Alpha virt. eigenvalues -- 0.58089 0.58782 0.59643 0.60329 0.61019 Alpha virt. eigenvalues -- 0.61888 0.62507 0.63879 0.63977 0.65392 Alpha virt. eigenvalues -- 0.65832 0.66078 0.66916 0.67148 0.67817 Alpha virt. eigenvalues -- 0.68545 0.69067 0.69452 0.70489 0.71207 Alpha virt. eigenvalues -- 0.71503 0.71891 0.72366 0.73120 0.74588 Alpha virt. eigenvalues -- 0.74851 0.75302 0.76178 0.77582 0.77870 Alpha virt. eigenvalues -- 0.78012 0.79325 0.79945 0.80907 0.81279 Alpha virt. eigenvalues -- 0.84108 0.84764 0.85393 0.86116 0.86376 Alpha virt. eigenvalues -- 0.86777 0.87753 0.88472 0.90201 0.91395 Alpha virt. eigenvalues -- 0.92155 0.92397 0.93674 0.96357 0.98515 Alpha virt. eigenvalues -- 0.98524 0.99889 1.01127 1.01310 1.03736 Alpha virt. eigenvalues -- 1.04196 1.06331 1.08098 1.09500 1.09973 Alpha virt. eigenvalues -- 1.11569 1.14661 1.15342 1.17122 1.18053 Alpha virt. eigenvalues -- 1.19592 1.20784 1.21015 1.22625 1.23071 Alpha virt. eigenvalues -- 1.23838 1.25809 1.26770 1.28964 1.29960 Alpha virt. eigenvalues -- 1.30820 1.31563 1.32450 1.33991 1.34773 Alpha virt. eigenvalues -- 1.36168 1.36965 1.37427 1.38223 1.39659 Alpha virt. eigenvalues -- 1.40993 1.41540 1.42181 1.43578 1.43965 Alpha virt. eigenvalues -- 1.46681 1.48162 1.49408 1.51289 1.53325 Alpha virt. eigenvalues -- 1.53983 1.55297 1.55674 1.57902 1.59902 Alpha virt. eigenvalues -- 1.62396 1.65018 1.66490 1.67963 1.70118 Alpha virt. eigenvalues -- 1.74380 1.75888 1.76988 1.80514 1.81463 Alpha virt. eigenvalues -- 1.82013 1.83580 1.86245 1.87570 1.88250 Alpha virt. eigenvalues -- 1.90209 1.92619 1.94475 1.95110 1.96288 Alpha virt. eigenvalues -- 1.97968 1.99543 2.01675 2.04907 2.06188 Alpha virt. eigenvalues -- 2.08489 2.12730 2.17718 2.22346 2.23084 Alpha virt. eigenvalues -- 2.24378 2.26206 2.26730 2.27102 2.28321 Alpha virt. eigenvalues -- 2.29247 2.31076 2.32866 2.34787 2.36168 Alpha virt. eigenvalues -- 2.37153 2.38960 2.39602 2.39776 2.40701 Alpha virt. eigenvalues -- 2.41459 2.42067 2.42621 2.43040 2.44791 Alpha virt. eigenvalues -- 2.46250 2.48473 2.50070 2.53370 2.53657 Alpha virt. eigenvalues -- 2.59374 2.61981 2.66540 2.70114 2.72533 Alpha virt. eigenvalues -- 2.73411 2.73780 2.74399 2.75287 2.76070 Alpha virt. eigenvalues -- 2.76849 2.79246 2.79736 2.80596 2.81425 Alpha virt. eigenvalues -- 2.84609 2.88340 2.93046 2.93777 2.94415 Alpha virt. eigenvalues -- 2.96213 2.97742 3.00502 3.01972 3.05458 Alpha virt. eigenvalues -- 3.10398 3.11953 3.14738 3.16912 3.18316 Alpha virt. eigenvalues -- 3.19698 3.21358 3.21768 3.22980 3.24351 Alpha virt. eigenvalues -- 3.27146 3.29352 3.30270 3.31837 3.33214 Alpha virt. eigenvalues -- 3.33755 3.34899 3.35856 3.36599 3.37036 Alpha virt. eigenvalues -- 3.39920 3.41238 3.42137 3.44818 3.46353 Alpha virt. eigenvalues -- 3.47783 3.49651 3.50659 3.50966 3.51943 Alpha virt. eigenvalues -- 3.53997 3.55848 3.57255 3.57504 3.58849 Alpha virt. eigenvalues -- 3.60201 3.60931 3.61153 3.62648 3.63762 Alpha virt. eigenvalues -- 3.64182 3.65034 3.67307 3.67744 3.68143 Alpha virt. eigenvalues -- 3.70051 3.70804 3.71343 3.73007 3.74560 Alpha virt. eigenvalues -- 3.76325 3.77459 3.80560 3.82873 3.85451 Alpha virt. eigenvalues -- 3.87575 3.89144 3.91853 3.94276 3.95827 Alpha virt. eigenvalues -- 4.00354 4.04615 4.07539 4.08616 4.12978 Alpha virt. eigenvalues -- 4.17937 4.20584 4.23098 4.24190 4.26277 Alpha virt. eigenvalues -- 4.28157 4.29816 4.30083 4.33620 4.36249 Alpha virt. eigenvalues -- 4.40300 4.44662 4.50559 4.58782 4.62782 Alpha virt. eigenvalues -- 4.66777 4.83690 4.89854 5.25811 5.49827 Alpha virt. eigenvalues -- 5.58100 6.00727 7.07083 7.11033 7.21898 Alpha virt. eigenvalues -- 7.35826 7.55535 23.73376 23.96970 24.01877 Alpha virt. eigenvalues -- 24.04652 24.11372 24.12680 24.15643 24.20285 Alpha virt. eigenvalues -- 24.22553 24.26349 24.39501 50.20604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.840524 -0.231243 -0.206035 -0.435354 0.147485 0.043585 2 C -0.231243 7.927773 0.170570 -1.663476 -0.211828 -0.092933 3 C -0.206035 0.170570 9.566360 -0.195695 -1.588198 0.051477 4 C -0.435354 -1.663476 -0.195695 8.287483 0.599787 -0.156726 5 C 0.147485 -0.211828 -1.588198 0.599787 7.493720 0.504988 6 C 0.043585 -0.092933 0.051477 -0.156726 0.504988 5.315147 7 C -0.544799 0.226581 -1.636913 0.081136 -0.571246 0.301988 8 H 0.025089 -0.021464 0.014971 -0.023327 0.034950 0.007632 9 H 0.002901 0.007845 -0.011881 0.015880 -0.016458 0.356288 10 H -0.002384 -0.022494 0.017203 -0.028564 0.307835 0.004766 11 C -0.204855 -0.251559 -0.257961 -0.713860 -0.506332 -0.000604 12 H 0.000747 0.004233 -0.116488 0.033346 0.114723 -0.004851 13 H 0.002886 0.016144 0.155732 -0.136872 -0.104067 -0.004994 14 H 0.000272 0.003380 0.043134 -0.077303 -0.025854 0.012705 15 O -0.080948 -0.259719 0.372225 0.059956 -0.017825 -0.027557 16 C 0.028101 0.227894 -0.222122 -0.268532 -0.057199 -0.026803 17 C 0.004702 -0.242470 -0.021221 0.327286 0.066412 0.003113 18 H -0.011768 0.034931 0.017349 -0.021697 0.000389 0.004153 19 H 0.004072 0.001860 0.019356 -0.024296 -0.003881 0.000145 20 H 0.004313 0.011971 -0.026810 0.002215 0.002199 -0.000221 21 C 0.003558 0.066999 -0.040571 -0.115576 0.013061 0.002199 22 H -0.000807 0.013219 -0.011089 -0.014440 -0.001134 -0.000387 23 H 0.000536 0.001743 0.002685 0.000443 0.000263 0.000075 24 H 0.001742 -0.012361 -0.000953 0.006168 0.000081 0.000020 25 H -0.010281 -0.039469 -0.024648 0.042920 0.020174 0.003491 26 H 0.456492 -0.132639 0.073141 0.008844 0.002159 0.012676 27 H 0.448883 -0.116318 0.094708 0.008546 -0.003314 -0.003394 28 H 0.321684 0.062181 -0.119821 -0.003499 0.005085 -0.001626 7 8 9 10 11 12 1 C -0.544799 0.025089 0.002901 -0.002384 -0.204855 0.000747 2 C 0.226581 -0.021464 0.007845 -0.022494 -0.251559 0.004233 3 C -1.636913 0.014971 -0.011881 0.017203 -0.257961 -0.116488 4 C 0.081136 -0.023327 0.015880 -0.028564 -0.713860 0.033346 5 C -0.571246 0.034950 -0.016458 0.307835 -0.506332 0.114723 6 C 0.301988 0.007632 0.356288 0.004766 -0.000604 -0.004851 7 C 7.682433 0.301094 -0.014956 0.035015 0.383045 0.004955 8 H 0.301094 0.544406 -0.004449 -0.000426 -0.002765 0.000000 9 H -0.014956 -0.004449 0.544341 -0.004493 0.003088 0.000003 10 H 0.035015 -0.000426 -0.004493 0.542919 0.025000 0.000249 11 C 0.383045 -0.002765 0.003088 0.025000 7.110690 0.335832 12 H 0.004955 0.000000 0.000003 0.000249 0.335832 0.518219 13 H -0.003992 0.000000 0.000014 0.000011 0.433308 -0.032023 14 H -0.001537 0.000000 -0.000036 0.002145 0.407577 -0.024211 15 O -0.026145 -0.000871 0.000152 -0.000718 -0.099096 -0.003269 16 C 0.026196 -0.000149 0.000013 0.000060 0.038995 -0.017771 17 C -0.029823 -0.000185 0.000133 -0.000161 -0.115926 0.006675 18 H -0.014365 0.000028 0.000000 -0.000013 -0.005631 0.000033 19 H -0.003727 -0.000001 0.000000 0.000000 0.001456 -0.000004 20 H 0.005412 -0.000001 0.000000 0.000000 0.002154 0.000012 21 C 0.011065 -0.000055 -0.000014 -0.000049 0.062322 -0.002688 22 H 0.002158 0.000000 0.000000 -0.000001 0.005659 0.000005 23 H 0.000085 0.000000 0.000000 0.000000 -0.000102 0.000060 24 H -0.001800 0.000000 0.000000 0.000000 -0.002184 -0.000016 25 H -0.000469 -0.000014 0.000000 0.000152 0.029422 0.001042 26 H -0.052908 0.002469 -0.000036 0.000001 0.000005 -0.000001 27 H -0.059440 0.000213 0.000012 -0.000003 0.000642 0.000004 28 H 0.099586 0.000263 0.000008 -0.000001 0.000488 -0.000009 13 14 15 16 17 18 1 C 0.002886 0.000272 -0.080948 0.028101 0.004702 -0.011768 2 C 0.016144 0.003380 -0.259719 0.227894 -0.242470 0.034931 3 C 0.155732 0.043134 0.372225 -0.222122 -0.021221 0.017349 4 C -0.136872 -0.077303 0.059956 -0.268532 0.327286 -0.021697 5 C -0.104067 -0.025854 -0.017825 -0.057199 0.066412 0.000389 6 C -0.004994 0.012705 -0.027557 -0.026803 0.003113 0.004153 7 C -0.003992 -0.001537 -0.026145 0.026196 -0.029823 -0.014365 8 H 0.000000 0.000000 -0.000871 -0.000149 -0.000185 0.000028 9 H 0.000014 -0.000036 0.000152 0.000013 0.000133 0.000000 10 H 0.000011 0.002145 -0.000718 0.000060 -0.000161 -0.000013 11 C 0.433308 0.407577 -0.099096 0.038995 -0.115926 -0.005631 12 H -0.032023 -0.024211 -0.003269 -0.017771 0.006675 0.000033 13 H 0.500864 -0.021084 0.011187 0.015025 0.004553 0.000045 14 H -0.021084 0.511871 -0.000674 0.005227 -0.000537 -0.000006 15 O 0.011187 -0.000674 8.484085 0.190194 -0.037843 -0.010123 16 C 0.015025 0.005227 0.190194 5.394676 0.089620 -0.000423 17 C 0.004553 -0.000537 -0.037843 0.089620 5.750097 0.381331 18 H 0.000045 -0.000006 -0.010123 -0.000423 0.381331 0.494370 19 H -0.000003 0.000002 -0.002491 -0.037341 0.404082 -0.028294 20 H -0.000039 -0.000002 0.007550 -0.028601 0.405586 -0.020062 21 C -0.011228 0.000148 -0.169882 0.244273 -0.358292 0.009205 22 H 0.000623 -0.000015 -0.002777 -0.021783 0.022414 -0.000298 23 H -0.000028 0.000001 0.013787 -0.063743 -0.021167 0.000131 24 H -0.000078 0.000002 -0.009074 0.017456 0.001396 -0.000267 25 H -0.005562 0.000458 -0.060633 0.409800 -0.048968 -0.007342 26 H -0.000001 0.000000 0.000553 -0.004674 0.004222 -0.000056 27 H 0.000015 0.000000 -0.004866 0.014329 -0.005986 0.000407 28 H 0.000007 0.000000 -0.003530 -0.006722 0.003850 -0.001737 19 20 21 22 23 24 1 C 0.004072 0.004313 0.003558 -0.000807 0.000536 0.001742 2 C 0.001860 0.011971 0.066999 0.013219 0.001743 -0.012361 3 C 0.019356 -0.026810 -0.040571 -0.011089 0.002685 -0.000953 4 C -0.024296 0.002215 -0.115576 -0.014440 0.000443 0.006168 5 C -0.003881 0.002199 0.013061 -0.001134 0.000263 0.000081 6 C 0.000145 -0.000221 0.002199 -0.000387 0.000075 0.000020 7 C -0.003727 0.005412 0.011065 0.002158 0.000085 -0.001800 8 H -0.000001 -0.000001 -0.000055 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000014 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 -0.000049 -0.000001 0.000000 0.000000 11 C 0.001456 0.002154 0.062322 0.005659 -0.000102 -0.002184 12 H -0.000004 0.000012 -0.002688 0.000005 0.000060 -0.000016 13 H -0.000003 -0.000039 -0.011228 0.000623 -0.000028 -0.000078 14 H 0.000002 -0.000002 0.000148 -0.000015 0.000001 0.000002 15 O -0.002491 0.007550 -0.169882 -0.002777 0.013787 -0.009074 16 C -0.037341 -0.028601 0.244273 -0.021783 -0.063743 0.017456 17 C 0.404082 0.405586 -0.358292 0.022414 -0.021167 0.001396 18 H -0.028294 -0.020062 0.009205 -0.000298 0.000131 -0.000267 19 H 0.506912 -0.025075 0.011070 -0.000279 0.000045 0.002904 20 H -0.025075 0.504348 -0.009348 -0.000110 0.000474 -0.000016 21 C 0.011070 -0.009348 5.615227 0.392456 0.444648 0.371310 22 H -0.000279 -0.000110 0.392456 0.509799 -0.022404 -0.025971 23 H 0.000045 0.000474 0.444648 -0.022404 0.513807 -0.028054 24 H 0.002904 -0.000016 0.371310 -0.025971 -0.028054 0.504749 25 H 0.007148 -0.003371 -0.046538 -0.007178 -0.005507 0.007245 26 H 0.000059 -0.000008 -0.000432 0.000000 0.000000 -0.000001 27 H 0.000101 -0.000097 -0.000392 -0.000003 -0.000004 0.000013 28 H -0.000753 0.000205 0.001634 -0.000005 -0.000002 0.000001 25 26 27 28 1 C -0.010281 0.456492 0.448883 0.321684 2 C -0.039469 -0.132639 -0.116318 0.062181 3 C -0.024648 0.073141 0.094708 -0.119821 4 C 0.042920 0.008844 0.008546 -0.003499 5 C 0.020174 0.002159 -0.003314 0.005085 6 C 0.003491 0.012676 -0.003394 -0.001626 7 C -0.000469 -0.052908 -0.059440 0.099586 8 H -0.000014 0.002469 0.000213 0.000263 9 H 0.000000 -0.000036 0.000012 0.000008 10 H 0.000152 0.000001 -0.000003 -0.000001 11 C 0.029422 0.000005 0.000642 0.000488 12 H 0.001042 -0.000001 0.000004 -0.000009 13 H -0.005562 -0.000001 0.000015 0.000007 14 H 0.000458 0.000000 0.000000 0.000000 15 O -0.060633 0.000553 -0.004866 -0.003530 16 C 0.409800 -0.004674 0.014329 -0.006722 17 C -0.048968 0.004222 -0.005986 0.003850 18 H -0.007342 -0.000056 0.000407 -0.001737 19 H 0.007148 0.000059 0.000101 -0.000753 20 H -0.003371 -0.000008 -0.000097 0.000205 21 C -0.046538 -0.000432 -0.000392 0.001634 22 H -0.007178 0.000000 -0.000003 -0.000005 23 H -0.005507 0.000000 -0.000004 -0.000002 24 H 0.007245 -0.000001 0.000013 0.000001 25 H 0.605728 0.000017 -0.000112 0.000032 26 H 0.000017 0.516932 -0.021204 -0.023499 27 H -0.000112 -0.021204 0.497710 -0.034079 28 H 0.000032 -0.023499 -0.034079 0.529590 Mulliken charges: 1 1 C -0.609099 2 C 0.520649 3 C -0.118505 4 C 0.405209 5 C -0.205975 6 C -0.304352 7 C -0.198627 8 H 0.122593 9 H 0.121645 10 H 0.123950 11 C -0.678809 12 H 0.181192 13 H 0.179556 14 H 0.164337 15 O -0.321645 16 C 0.054005 17 C -0.592891 18 H 0.179709 19 H 0.166932 20 H 0.167322 21 C -0.494108 22 H 0.162348 23 H 0.162225 24 H 0.167687 25 H 0.132463 26 H 0.157890 27 H 0.183627 28 H 0.170669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096913 2 C 0.520649 3 C -0.118505 4 C 0.405209 5 C -0.082025 6 C -0.182707 7 C -0.076033 11 C -0.153723 15 O -0.321645 16 C 0.186468 17 C -0.078928 21 C -0.001848 Electronic spatial extent (au): = 2187.9550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7292 Y= 0.2828 Z= 1.0769 Tot= 1.3310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.9502 YY= -69.4497 ZZ= -77.9886 XY= 0.6176 XZ= 0.7973 YZ= 0.5974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5126 YY= 3.0131 ZZ= -5.5257 XY= 0.6176 XZ= 0.7973 YZ= 0.5974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5981 YYY= 1.8553 ZZZ= -3.0960 XYY= -3.9339 XXY= 0.0090 XXZ= 8.1317 XZZ= 9.8279 YZZ= 0.4144 YYZ= -2.9471 XYZ= -0.7594 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1715.7072 YYYY= -978.6036 ZZZZ= -276.9451 XXXY= 5.1680 XXXZ= -19.6195 YYYX= -3.2700 YYYZ= 3.0520 ZZZX= 4.7145 ZZZY= 1.3913 XXYY= -444.2016 XXZZ= -353.8109 YYZZ= -213.5692 XXYZ= 6.4039 YYXZ= -2.2211 ZZXY= 2.1231 N-N= 7.225332197318D+02 E-N=-2.616105175139D+03 KE= 5.017411607634D+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 -0.000221527 0.000675075 -0.000118305 2 6 -0.000845325 0.000065956 0.006011713 3 6 -0.001029513 0.003006652 0.000329887 4 6 -0.005452010 0.000053140 -0.003170048 5 6 -0.000839607 -0.000330620 -0.004593375 6 6 0.005027674 0.000230815 -0.002656518 7 6 0.003785500 -0.000238286 0.002827515 8 1 0.001768315 0.000060954 0.000951358 9 1 0.001760943 -0.000052026 -0.001038509 10 1 0.000060278 -0.000049440 -0.001981758 11 6 0.000266210 0.000435650 0.000170715 12 1 -0.000356007 0.000804373 -0.000116400 13 1 -0.000605230 -0.000740937 0.000360272 14 1 0.000159408 -0.000799065 -0.000994503 15 8 -0.003055539 -0.007401417 0.004892361 16 6 -0.001476553 0.005229064 -0.000863132 17 6 0.000073644 -0.000848406 -0.000066726 18 1 0.000568624 0.000038007 -0.000385521 19 1 0.000062916 0.000027304 0.000313564 20 1 -0.000570105 0.000905206 -0.000282501 21 6 0.001203305 -0.000731180 -0.000135645 22 1 -0.000410363 -0.000374271 -0.000286697 23 1 -0.000454683 0.000703091 -0.000124198 24 1 0.000102947 -0.000116341 0.000623191 25 1 -0.000137883 0.000521057 -0.000857468 26 1 0.001091267 -0.000638553 0.000393817 27 1 -0.000568412 -0.000822398 0.000474089 28 1 0.000091723 0.000386595 0.000322822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007401417 RMS 0.001916751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007263438 RMS 0.001724800 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 --- 0.00524 0.00592 0.00679 0.00696 0.01069 Eigenvalues --- 0.01484 0.01530 0.01905 0.02025 0.02048 Eigenvalues --- 0.02099 0.02136 0.02142 0.02156 0.02171 Eigenvalues --- 0.04382 0.05009 0.05687 0.05762 0.05812 Eigenvalues --- 0.05855 0.07113 0.07191 0.07261 0.07298 Eigenvalues --- 0.07495 0.15993 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16653 0.19595 0.22084 0.23439 Eigenvalues --- 0.24886 0.24925 0.24978 0.24997 0.25000 Eigenvalues --- 0.30533 0.31033 0.31695 0.31831 0.34154 Eigenvalues --- 0.34335 0.34434 0.34435 0.34525 0.34532 Eigenvalues --- 0.34546 0.34555 0.34567 0.34594 0.34621 Eigenvalues --- 0.34677 0.34699 0.35131 0.35156 0.35333 Eigenvalues --- 0.38629 0.41622 0.41916 0.45102 0.45877 Eigenvalues --- 0.45942 0.46534 0.48397 RFO step: Lambda=-1.28634654D-03 EMin= 5.24173600D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07906757 RMS(Int)= 0.00171315 Iteration 2 RMS(Cart)= 0.00310353 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84454 -0.00107 0.00000 -0.00334 -0.00334 2.84120 R2 2.06340 -0.00131 0.00000 -0.00377 -0.00377 2.05963 R3 2.06166 -0.00106 0.00000 -0.00303 -0.00303 2.05863 R4 2.06603 -0.00046 0.00000 -0.00134 -0.00134 2.06468 R5 2.65293 -0.00663 0.00000 -0.01462 -0.01462 2.63831 R6 2.64200 -0.00675 0.00000 -0.01465 -0.01464 2.62735 R7 2.65487 -0.00698 0.00000 -0.01545 -0.01545 2.63942 R8 2.61518 -0.00499 0.00000 -0.01027 -0.01027 2.60491 R9 2.64336 -0.00651 0.00000 -0.01418 -0.01418 2.62918 R10 2.84705 -0.00078 0.00000 -0.00246 -0.00246 2.84459 R11 2.63323 -0.00726 0.00000 -0.01558 -0.01558 2.61766 R12 2.05463 -0.00198 0.00000 -0.00562 -0.00562 2.04901 R13 2.63472 -0.00706 0.00000 -0.01518 -0.01518 2.61955 R14 2.05137 -0.00204 0.00000 -0.00577 -0.00577 2.04560 R15 2.05422 -0.00201 0.00000 -0.00568 -0.00568 2.04853 R16 2.06768 -0.00087 0.00000 -0.00252 -0.00252 2.06516 R17 2.06295 -0.00095 0.00000 -0.00274 -0.00274 2.06021 R18 2.06384 -0.00128 0.00000 -0.00370 -0.00370 2.06015 R19 2.73460 -0.00521 0.00000 -0.01345 -0.01345 2.72115 R20 2.86913 0.00006 0.00000 0.00018 0.00018 2.86931 R21 2.85950 0.00026 0.00000 0.00084 0.00084 2.86034 R22 2.07071 -0.00097 0.00000 -0.00284 -0.00284 2.06787 R23 2.06453 -0.00067 0.00000 -0.00193 -0.00193 2.06260 R24 2.06403 -0.00030 0.00000 -0.00087 -0.00087 2.06316 R25 2.06604 -0.00109 0.00000 -0.00316 -0.00316 2.06288 R26 2.06202 -0.00060 0.00000 -0.00173 -0.00173 2.06029 R27 2.06418 -0.00084 0.00000 -0.00242 -0.00242 2.06176 R28 2.06441 -0.00064 0.00000 -0.00184 -0.00184 2.06257 A1 1.92297 0.00025 0.00000 0.00235 0.00235 1.92532 A2 1.93697 -0.00012 0.00000 -0.00078 -0.00078 1.93619 A3 1.94407 -0.00033 0.00000 -0.00282 -0.00282 1.94125 A4 1.90075 0.00019 0.00000 0.00270 0.00269 1.90344 A5 1.88258 0.00004 0.00000 0.00022 0.00022 1.88280 A6 1.87473 -0.00002 0.00000 -0.00162 -0.00163 1.87311 A7 2.10903 -0.00088 0.00000 -0.00353 -0.00355 2.10548 A8 2.11053 0.00082 0.00000 0.00323 0.00321 2.11375 A9 2.06349 0.00006 0.00000 0.00047 0.00045 2.06395 A10 2.12522 -0.00011 0.00000 -0.00004 -0.00005 2.12518 A11 2.06314 0.00014 0.00000 0.00046 0.00046 2.06360 A12 2.09230 -0.00002 0.00000 -0.00017 -0.00017 2.09212 A13 2.06155 0.00003 0.00000 0.00034 0.00033 2.06188 A14 2.12021 -0.00039 0.00000 -0.00161 -0.00161 2.11860 A15 2.10060 0.00036 0.00000 0.00137 0.00138 2.10197 A16 2.11423 -0.00013 0.00000 -0.00067 -0.00068 2.11355 A17 2.07513 0.00000 0.00000 -0.00007 -0.00007 2.07506 A18 2.09358 0.00013 0.00000 0.00077 0.00077 2.09435 A19 2.08744 0.00034 0.00000 0.00131 0.00130 2.08875 A20 2.09745 -0.00015 0.00000 -0.00045 -0.00045 2.09700 A21 2.09793 -0.00019 0.00000 -0.00073 -0.00073 2.09720 A22 2.11301 -0.00017 0.00000 -0.00090 -0.00090 2.11211 A23 2.07617 0.00002 0.00000 0.00002 0.00002 2.07619 A24 2.09398 0.00016 0.00000 0.00087 0.00087 2.09485 A25 1.95290 -0.00003 0.00000 -0.00077 -0.00077 1.95213 A26 1.93376 -0.00007 0.00000 -0.00016 -0.00016 1.93361 A27 1.91980 0.00006 0.00000 0.00071 0.00071 1.92051 A28 1.88625 -0.00005 0.00000 -0.00095 -0.00095 1.88530 A29 1.87508 -0.00010 0.00000 -0.00114 -0.00114 1.87394 A30 1.89406 0.00020 0.00000 0.00235 0.00235 1.89641 A31 1.99196 0.00594 0.00000 0.02366 0.02366 2.01561 A32 1.93827 -0.00034 0.00000 -0.00193 -0.00193 1.93634 A33 1.84348 0.00072 0.00000 0.00367 0.00367 1.84715 A34 1.89319 -0.00021 0.00000 -0.00145 -0.00145 1.89174 A35 1.96718 -0.00052 0.00000 -0.00247 -0.00247 1.96471 A36 1.90305 0.00056 0.00000 0.00427 0.00426 1.90732 A37 1.91689 -0.00022 0.00000 -0.00221 -0.00221 1.91469 A38 1.93594 0.00024 0.00000 0.00181 0.00181 1.93775 A39 1.92426 -0.00027 0.00000 -0.00224 -0.00224 1.92202 A40 1.91682 0.00019 0.00000 0.00145 0.00145 1.91827 A41 1.90290 -0.00004 0.00000 -0.00070 -0.00070 1.90220 A42 1.88733 -0.00009 0.00000 0.00056 0.00056 1.88789 A43 1.89574 -0.00004 0.00000 -0.00090 -0.00090 1.89485 A44 1.93075 -0.00024 0.00000 -0.00172 -0.00172 1.92903 A45 1.92639 0.00017 0.00000 0.00138 0.00138 1.92777 A46 1.91592 0.00007 0.00000 0.00031 0.00031 1.91622 A47 1.89933 0.00008 0.00000 0.00076 0.00076 1.90009 A48 1.89427 0.00000 0.00000 -0.00068 -0.00068 1.89359 A49 1.89651 -0.00007 0.00000 -0.00006 -0.00006 1.89645 D1 -2.76953 -0.00022 0.00000 -0.00924 -0.00924 -2.77877 D2 0.35483 -0.00002 0.00000 0.00272 0.00272 0.35755 D3 -0.66283 0.00010 0.00000 -0.00481 -0.00481 -0.66763 D4 2.46153 0.00030 0.00000 0.00715 0.00715 2.46868 D5 1.42513 -0.00022 0.00000 -0.00924 -0.00924 1.41589 D6 -1.73370 -0.00002 0.00000 0.00272 0.00272 -1.73098 D7 3.07763 0.00039 0.00000 0.01879 0.01877 3.09640 D8 0.01247 0.00030 0.00000 0.01512 0.01510 0.02757 D9 -0.04719 0.00019 0.00000 0.00712 0.00712 -0.04007 D10 -3.11234 0.00010 0.00000 0.00345 0.00345 -3.10889 D11 -3.12023 -0.00018 0.00000 -0.01042 -0.01045 -3.13067 D12 0.01402 -0.00020 0.00000 -0.01139 -0.01141 0.00261 D13 0.00457 0.00000 0.00000 0.00120 0.00120 0.00577 D14 3.13882 -0.00002 0.00000 0.00023 0.00023 3.13905 D15 0.05413 -0.00024 0.00000 -0.00995 -0.00995 0.04418 D16 -3.04392 -0.00029 0.00000 -0.01253 -0.01253 -3.05645 D17 3.11803 -0.00014 0.00000 -0.00619 -0.00619 3.11184 D18 0.01999 -0.00019 0.00000 -0.00877 -0.00877 0.01122 D19 -1.91762 0.00121 0.00000 0.05929 0.05929 -1.85833 D20 1.29892 0.00113 0.00000 0.05568 0.05569 1.35460 D21 -0.01876 0.00010 0.00000 0.00457 0.00457 -0.01419 D22 -3.13680 0.00008 0.00000 0.00329 0.00330 -3.13350 D23 3.07979 0.00013 0.00000 0.00704 0.00705 3.08684 D24 -0.03824 0.00011 0.00000 0.00577 0.00577 -0.03247 D25 -1.65413 -0.00011 0.00000 -0.01622 -0.01623 -1.67035 D26 0.45219 -0.00025 0.00000 -0.01806 -0.01807 0.43412 D27 2.54635 0.00000 0.00000 -0.01477 -0.01477 2.53158 D28 1.53197 -0.00016 0.00000 -0.01883 -0.01883 1.51314 D29 -2.64490 -0.00029 0.00000 -0.02067 -0.02067 -2.66557 D30 -0.55073 -0.00005 0.00000 -0.01738 -0.01738 -0.56811 D31 -0.02214 0.00007 0.00000 0.00337 0.00338 -0.01876 D32 -3.13472 -0.00004 0.00000 -0.00203 -0.00204 -3.13676 D33 3.09565 0.00009 0.00000 0.00465 0.00466 3.10031 D34 -0.01693 -0.00002 0.00000 -0.00075 -0.00076 -0.01769 D35 0.02945 -0.00013 0.00000 -0.00635 -0.00636 0.02310 D36 -3.10472 -0.00010 0.00000 -0.00537 -0.00538 -3.11010 D37 -3.14116 -0.00002 0.00000 -0.00094 -0.00094 3.14109 D38 0.00786 0.00001 0.00000 0.00004 0.00004 0.00790 D39 1.21127 0.00095 0.00000 0.06096 0.06096 1.27223 D40 -2.93397 0.00058 0.00000 0.05917 0.05917 -2.87480 D41 -0.87977 0.00060 0.00000 0.05781 0.05781 -0.82196 D42 -1.01105 0.00021 0.00000 -0.00034 -0.00034 -1.01138 D43 1.09853 0.00014 0.00000 -0.00152 -0.00152 1.09702 D44 -3.09630 0.00005 0.00000 -0.00311 -0.00311 -3.09941 D45 -3.07562 -0.00013 0.00000 -0.00205 -0.00205 -3.07767 D46 -0.96604 -0.00020 0.00000 -0.00322 -0.00323 -0.96927 D47 1.12231 -0.00029 0.00000 -0.00482 -0.00482 1.11748 D48 1.07411 0.00010 0.00000 -0.00061 -0.00060 1.07351 D49 -3.09949 0.00004 0.00000 -0.00178 -0.00178 -3.10128 D50 -1.01114 -0.00006 0.00000 -0.00338 -0.00338 -1.01452 D51 1.02923 0.00006 0.00000 0.00163 0.00163 1.03087 D52 3.13233 0.00010 0.00000 0.00237 0.00237 3.13470 D53 -1.06079 0.00016 0.00000 0.00336 0.00336 -1.05743 D54 -3.13462 -0.00018 0.00000 0.00024 0.00024 -3.13438 D55 -1.03152 -0.00014 0.00000 0.00098 0.00098 -1.03054 D56 1.05854 -0.00008 0.00000 0.00197 0.00197 1.06051 D57 -1.00898 0.00002 0.00000 0.00243 0.00243 -1.00654 D58 1.09412 0.00007 0.00000 0.00317 0.00317 1.09729 D59 -3.09900 0.00013 0.00000 0.00416 0.00416 -3.09484 Item Value Threshold Converged? Maximum Force 0.007263 0.000450 NO RMS Force 0.001725 0.000300 NO Maximum Displacement 0.350901 0.001800 NO RMS Displacement 0.079427 0.001200 NO Predicted change in Energy=-6.582597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004617 -0.082146 0.034351 2 6 0 0.001399 -0.023805 1.536714 3 6 0 1.201116 -0.004420 2.250497 4 6 0 1.226625 0.103142 3.642837 5 6 0 0.012049 0.138097 4.320562 6 6 0 -1.191014 0.085213 3.635996 7 6 0 -1.190436 0.018491 2.251398 8 1 0 -2.128659 0.006407 1.708508 9 1 0 -2.127158 0.117994 4.178527 10 1 0 0.017430 0.229066 5.401012 11 6 0 2.523801 0.232282 4.395542 12 1 0 2.879018 -0.733874 4.762495 13 1 0 3.299988 0.657277 3.758765 14 1 0 2.389988 0.880269 5.261973 15 8 0 2.382570 -0.006673 1.540350 16 6 0 3.112451 -1.247860 1.555860 17 6 0 2.425555 -2.292241 0.693941 18 1 0 1.402090 -2.466455 1.030837 19 1 0 2.405951 -1.965784 -0.347704 20 1 0 2.968493 -3.237505 0.751787 21 6 0 4.504963 -0.914255 1.065273 22 1 0 4.969214 -0.168338 1.710828 23 1 0 5.129595 -1.808717 1.053736 24 1 0 4.453248 -0.511367 0.052209 25 1 0 3.161198 -1.606780 2.588444 26 1 0 -0.947621 0.272200 -0.360092 27 1 0 0.808798 0.526734 -0.377122 28 1 0 0.155618 -1.104059 -0.321503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503499 0.000000 3 C 2.519713 1.396131 0.000000 4 C 3.814290 2.439886 1.396722 0.000000 5 C 4.291872 2.788572 2.391519 1.391303 0.000000 6 C 3.798604 2.416758 2.765851 2.417715 1.385204 7 C 2.520630 1.390335 2.391662 2.790242 2.396188 8 H 2.713210 2.137188 3.373614 3.874133 3.379763 9 H 4.664624 3.395591 3.848336 3.396327 2.144011 10 H 5.375693 3.872596 3.373630 2.137566 1.084287 11 C 5.046300 3.821124 2.531155 1.505294 2.514635 12 H 5.571560 4.380702 3.107667 2.164401 3.029051 13 H 5.027671 4.035104 2.667954 2.149265 3.375752 14 H 5.826171 4.516665 3.356350 2.139847 2.663018 15 O 2.815740 2.381235 1.378457 2.401816 3.656487 16 C 3.651371 3.343250 2.383666 3.120420 4.379149 17 C 3.343729 3.425288 3.025928 3.983877 4.988379 18 H 2.937830 2.860837 2.754919 3.668264 4.420203 19 H 3.075787 3.619970 3.471199 4.647115 5.652414 20 H 4.388116 4.443830 3.977761 4.748915 5.733358 21 C 4.691303 4.614894 3.626011 4.292603 5.647178 22 H 5.240728 4.972966 3.810075 4.220585 5.610534 23 H 5.503235 5.451383 4.485607 5.058837 6.375854 24 H 4.469325 4.718095 3.958007 4.866346 6.193939 25 H 4.337270 3.687313 2.554151 2.788934 3.995243 26 H 1.089910 2.141526 3.392457 4.558439 4.779903 27 H 1.089381 2.148896 2.709320 4.063752 4.780594 28 H 1.092584 2.154926 2.986211 4.280231 4.807528 6 7 8 9 10 6 C 0.000000 7 C 1.386205 0.000000 8 H 2.144900 1.084037 0.000000 9 H 1.082488 2.145035 2.472538 0.000000 10 H 2.143902 3.379846 4.276665 2.471045 0.000000 11 C 3.794522 4.294021 5.377412 4.657422 2.700533 12 H 4.301751 4.840673 5.911994 5.111604 3.086040 13 H 4.528954 4.779551 5.839297 5.470003 3.695339 14 H 4.012417 4.756644 5.814543 4.707390 2.464229 15 O 4.143751 3.643156 4.514380 5.226199 4.533671 16 C 4.962243 4.538970 5.391263 6.016431 5.152248 17 C 5.233311 4.565144 5.201345 6.219225 5.857693 18 H 4.474601 3.792877 4.363539 5.389148 5.318040 19 H 5.745834 4.860727 5.355393 6.736317 6.600768 20 H 6.054801 5.490630 6.117126 6.997683 6.507010 21 C 6.328642 5.891899 6.728024 7.398845 6.343798 22 H 6.459022 6.186146 7.100024 7.518645 6.188340 23 H 7.085559 6.686993 7.510370 8.132466 7.013245 24 H 6.712460 6.080159 6.806828 7.792581 6.988162 25 H 4.785599 4.657448 5.599933 5.785319 4.600451 26 H 4.007858 2.634997 2.396791 4.691924 5.841533 27 H 4.505475 3.341311 3.639952 5.435149 5.839667 28 H 4.346215 3.113165 3.251462 5.191796 5.877372 11 12 13 14 15 11 C 0.000000 12 H 1.092836 0.000000 13 H 1.090217 1.766350 0.000000 14 H 1.090182 1.759002 1.771288 0.000000 15 O 2.868653 3.340284 2.490753 3.825859 0.000000 16 C 3.255937 3.255945 2.918477 4.334301 1.439969 17 C 4.481598 4.380327 4.342515 5.561745 2.437638 18 H 4.456755 4.371319 4.560846 5.484435 2.696567 19 H 5.229127 5.277833 4.954073 6.290370 2.720921 20 H 5.051151 4.728842 4.931646 6.134534 3.376893 21 C 4.041070 4.042980 3.343139 5.030480 2.356683 22 H 3.653523 3.741848 2.768032 4.512496 2.597292 23 H 4.703564 4.469371 4.092160 5.696083 3.321190 24 H 4.810439 4.971368 4.053923 5.773676 2.599420 25 H 2.655942 2.359679 2.552424 3.732015 2.065213 26 H 5.887990 6.472731 5.929203 6.566354 3.844427 27 H 5.079986 5.682482 4.829971 5.867243 2.537317 28 H 5.444687 5.779358 5.444075 6.332865 3.103235 16 17 18 19 20 16 C 0.000000 17 C 1.518375 0.000000 18 H 2.164708 1.091480 0.000000 19 H 2.153628 1.091780 1.777296 0.000000 20 H 2.150801 1.091627 1.768051 1.772739 0.000000 21 C 1.513624 2.522037 3.469630 2.740085 2.802946 22 H 2.153358 3.466299 4.297453 3.746823 3.787140 23 H 2.153035 2.770394 3.785161 3.067074 2.608251 24 H 2.145023 2.773963 3.753618 2.542967 3.182096 25 H 1.094272 2.144801 2.501928 3.052908 2.463678 26 H 4.739793 4.366424 3.867307 4.031771 5.374965 27 H 3.491765 3.421652 3.360584 2.960475 4.484218 28 H 3.505429 2.755997 2.288807 2.409825 3.689960 21 22 23 24 25 21 C 0.000000 22 H 1.090258 0.000000 23 H 1.091037 1.774355 0.000000 24 H 1.091463 1.770567 1.773025 0.000000 25 H 2.146007 2.471487 2.504136 3.049887 0.000000 26 H 5.759342 6.284244 6.577362 5.472965 5.395075 27 H 4.221207 4.706561 5.115757 3.813658 4.345141 28 H 4.569024 5.308168 5.208481 4.354373 4.213554 26 27 28 26 H 0.000000 27 H 1.774848 0.000000 28 H 1.764289 1.757619 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 -0.309563 -2.465369 -0.603872 2 6 0 -0.991807 -1.168787 -0.266340 3 6 0 -0.290127 0.037332 -0.312215 4 6 0 -0.913197 1.260678 -0.055229 5 6 0 -2.256984 1.249666 0.305102 6 6 0 -2.964977 0.062165 0.390984 7 6 0 -2.334599 -1.135821 0.092625 8 1 0 -2.890964 -2.065460 0.129582 9 1 0 -4.011259 0.071832 0.668440 10 1 0 -2.754876 2.192961 0.499975 11 6 0 -0.176564 2.563969 -0.212440 12 1 0 0.236179 2.914914 0.736650 13 1 0 0.646127 2.460483 -0.920283 14 1 0 -0.855439 3.335112 -0.577083 15 8 0 1.030542 0.008909 -0.706132 16 6 0 1.995056 0.203017 0.345317 17 6 0 2.084304 -1.025242 1.233505 18 1 0 1.112669 -1.264862 1.669206 19 1 0 2.435412 -1.882197 0.655288 20 1 0 2.787530 -0.844257 2.048592 21 6 0 3.304074 0.515273 -0.347522 22 1 0 3.204665 1.405269 -0.969364 23 1 0 4.093222 0.684213 0.386689 24 1 0 3.593686 -0.321960 -0.985061 25 1 0 1.681919 1.061870 0.946770 26 1 0 -1.046566 -3.221773 -0.873285 27 1 0 0.385762 -2.335208 -1.432324 28 1 0 0.263900 -2.843493 0.245776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3979683 0.7755001 0.5594342 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 724.2884981399 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= 1.67D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 8.11D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.014303 -0.002086 -0.011821 Ang= -2.14 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) = -503.954534735 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -0.000782817 0.000409985 -0.000677989 2 6 -0.000554236 -0.000973548 -0.000218113 3 6 0.001896895 0.000302552 -0.001604288 4 6 0.000357239 0.000435184 0.000322869 5 6 -0.000179230 -0.000020382 0.000717840 6 6 -0.000215830 -0.000049063 0.000284847 7 6 -0.000743447 0.000027983 -0.000665146 8 1 -0.000123533 0.000007998 -0.000025090 9 1 -0.000208526 0.000063920 0.000112318 10 1 0.000024987 -0.000019703 0.000120464 11 6 0.000632053 -0.000161839 -0.000505152 12 1 -0.000017654 -0.000295882 -0.000215557 13 1 -0.000076721 -0.000230639 0.000047302 14 1 0.000107178 0.000004843 0.000031766 15 8 0.000418117 -0.002045267 0.001333058 16 6 -0.001306462 0.003510918 -0.000380576 17 6 0.000552016 -0.000986222 0.000235089 18 1 0.000405145 -0.000254231 0.000404133 19 1 -0.000123656 0.000098583 0.000061649 20 1 0.000075474 -0.000028690 -0.000069095 21 6 0.000565646 -0.000370960 0.000084298 22 1 0.000085769 0.000013858 -0.000038940 23 1 -0.000075588 0.000026472 -0.000015391 24 1 -0.000070146 0.000005707 -0.000050790 25 1 -0.000183044 -0.000232448 0.001011324 26 1 0.000004052 0.000057183 -0.000027462 27 1 0.000073323 -0.000101495 -0.000092603 28 1 -0.000537006 0.000805182 -0.000180764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003510918 RMS 0.000659693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004098902 RMS 0.000888159 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= -3.27D-04 DEPred=-6.58D-04 R= 4.97D-01 Trust test= 4.97D-01 RLast= 1.53D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00521 0.00591 0.00672 0.00698 0.01059 Eigenvalues --- 0.01479 0.01545 0.02000 0.02027 0.02094 Eigenvalues --- 0.02136 0.02141 0.02155 0.02171 0.03519 Eigenvalues --- 0.04440 0.05029 0.05692 0.05762 0.05817 Eigenvalues --- 0.05857 0.07113 0.07235 0.07249 0.07283 Eigenvalues --- 0.07473 0.15957 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16821 0.19101 0.20909 0.22124 Eigenvalues --- 0.23483 0.24893 0.24960 0.24993 0.26834 Eigenvalues --- 0.30533 0.31010 0.31698 0.31918 0.33915 Eigenvalues --- 0.34306 0.34350 0.34449 0.34519 0.34535 Eigenvalues --- 0.34549 0.34555 0.34577 0.34612 0.34625 Eigenvalues --- 0.34681 0.34717 0.35139 0.35177 0.35384 Eigenvalues --- 0.37096 0.41607 0.41722 0.44190 0.45883 Eigenvalues --- 0.46528 0.47091 0.49154 RFO step: Lambda=-8.39569274D-04 EMin= 5.20665444D-03 Quartic linear search produced a step of -0.32977. Iteration 1 RMS(Cart)= 0.08650203 RMS(Int)= 0.00159036 Iteration 2 RMS(Cart)= 0.00293616 RMS(Int)= 0.00001701 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00001692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84120 0.00093 0.00110 -0.00137 -0.00027 2.84093 R2 2.05963 0.00002 0.00124 -0.00371 -0.00247 2.05716 R3 2.05863 0.00003 0.00100 -0.00296 -0.00196 2.05667 R4 2.06468 -0.00077 0.00044 -0.00283 -0.00239 2.06230 R5 2.63831 0.00282 0.00482 -0.01030 -0.00547 2.63283 R6 2.62735 0.00090 0.00483 -0.01320 -0.00837 2.61898 R7 2.63942 -0.00003 0.00509 -0.01545 -0.01035 2.62907 R8 2.60491 -0.00102 0.00339 -0.01165 -0.00827 2.59664 R9 2.62918 0.00062 0.00468 -0.01331 -0.00863 2.62055 R10 2.84459 0.00017 0.00081 -0.00209 -0.00128 2.84331 R11 2.61766 0.00060 0.00514 -0.01475 -0.00962 2.60804 R12 2.04901 0.00012 0.00185 -0.00538 -0.00353 2.04548 R13 2.61955 0.00092 0.00500 -0.01380 -0.00880 2.61074 R14 2.04560 0.00024 0.00190 -0.00530 -0.00340 2.04221 R15 2.04853 0.00012 0.00187 -0.00544 -0.00356 2.04497 R16 2.06516 0.00018 0.00083 -0.00216 -0.00133 2.06383 R17 2.06021 -0.00017 0.00090 -0.00307 -0.00216 2.05805 R18 2.06015 0.00002 0.00122 -0.00366 -0.00244 2.05771 R19 2.72115 -0.00157 0.00443 -0.01612 -0.01168 2.70946 R20 2.86931 0.00003 -0.00006 0.00025 0.00018 2.86950 R21 2.86034 0.00040 -0.00028 0.00170 0.00143 2.86176 R22 2.06787 0.00102 0.00094 -0.00083 0.00011 2.06798 R23 2.06260 -0.00022 0.00064 -0.00235 -0.00171 2.06089 R24 2.06316 -0.00003 0.00029 -0.00092 -0.00063 2.06253 R25 2.06288 0.00006 0.00104 -0.00304 -0.00199 2.06088 R26 2.06029 0.00003 0.00057 -0.00167 -0.00110 2.05918 R27 2.06176 -0.00007 0.00080 -0.00254 -0.00174 2.06002 R28 2.06257 0.00005 0.00061 -0.00174 -0.00113 2.06144 A1 1.92532 -0.00017 -0.00077 0.00121 0.00044 1.92576 A2 1.93619 0.00007 0.00026 -0.00026 0.00000 1.93619 A3 1.94125 0.00066 0.00093 0.00014 0.00107 1.94232 A4 1.90344 -0.00004 -0.00089 0.00216 0.00127 1.90471 A5 1.88280 -0.00036 -0.00007 -0.00173 -0.00180 1.88099 A6 1.87311 -0.00018 0.00054 -0.00158 -0.00105 1.87206 A7 2.10548 0.00233 0.00117 0.00248 0.00360 2.10908 A8 2.11375 -0.00171 -0.00106 -0.00155 -0.00266 2.11108 A9 2.06395 -0.00062 -0.00015 -0.00101 -0.00118 2.06276 A10 2.12518 -0.00026 0.00002 -0.00072 -0.00067 2.12451 A11 2.06360 0.00403 -0.00015 0.01110 0.01094 2.07453 A12 2.09212 -0.00378 0.00006 -0.01045 -0.01041 2.08172 A13 2.06188 0.00068 -0.00011 0.00217 0.00204 2.06391 A14 2.11860 -0.00181 0.00053 -0.00615 -0.00569 2.11291 A15 2.10197 0.00115 -0.00045 0.00472 0.00419 2.10617 A16 2.11355 -0.00026 0.00022 -0.00186 -0.00162 2.11194 A17 2.07506 0.00011 0.00002 0.00044 0.00045 2.07551 A18 2.09435 0.00016 -0.00026 0.00148 0.00122 2.09557 A19 2.08875 0.00020 -0.00043 0.00169 0.00126 2.09001 A20 2.09700 -0.00009 0.00015 -0.00065 -0.00051 2.09649 A21 2.09720 -0.00011 0.00024 -0.00098 -0.00074 2.09646 A22 2.11211 0.00026 0.00030 0.00002 0.00033 2.11244 A23 2.07619 -0.00009 -0.00001 -0.00029 -0.00030 2.07589 A24 2.09485 -0.00017 -0.00029 0.00023 -0.00007 2.09478 A25 1.95213 -0.00042 0.00025 -0.00286 -0.00261 1.94952 A26 1.93361 -0.00001 0.00005 -0.00036 -0.00031 1.93329 A27 1.92051 0.00030 -0.00023 0.00247 0.00223 1.92274 A28 1.88530 -0.00001 0.00031 -0.00196 -0.00165 1.88366 A29 1.87394 0.00014 0.00038 -0.00024 0.00014 1.87408 A30 1.89641 0.00001 -0.00078 0.00304 0.00226 1.89867 A31 2.01561 0.00050 -0.00780 0.02495 0.01715 2.03276 A32 1.93634 0.00166 0.00064 0.00750 0.00814 1.94448 A33 1.84715 -0.00044 -0.00121 0.00456 0.00334 1.85049 A34 1.89174 -0.00049 0.00048 -0.00463 -0.00415 1.88760 A35 1.96471 -0.00066 0.00081 -0.00338 -0.00259 1.96212 A36 1.90732 -0.00047 -0.00141 -0.00037 -0.00178 1.90553 A37 1.91469 0.00042 0.00073 -0.00374 -0.00302 1.91166 A38 1.93775 -0.00026 -0.00060 0.00056 -0.00003 1.93771 A39 1.92202 0.00005 0.00074 -0.00154 -0.00080 1.92122 A40 1.91827 0.00000 -0.00048 0.00112 0.00064 1.91891 A41 1.90220 0.00022 0.00023 0.00086 0.00109 1.90330 A42 1.88789 -0.00004 -0.00018 -0.00059 -0.00077 1.88712 A43 1.89485 0.00004 0.00030 -0.00042 -0.00012 1.89473 A44 1.92903 0.00017 0.00057 -0.00088 -0.00032 1.92872 A45 1.92777 -0.00006 -0.00046 0.00109 0.00063 1.92840 A46 1.91622 -0.00012 -0.00010 -0.00029 -0.00039 1.91584 A47 1.90009 -0.00002 -0.00025 0.00085 0.00060 1.90069 A48 1.89359 -0.00001 0.00023 -0.00067 -0.00045 1.89314 A49 1.89645 0.00005 0.00002 -0.00011 -0.00009 1.89636 D1 -2.77877 0.00053 0.00305 0.02061 0.02367 -2.75510 D2 0.35755 -0.00016 -0.00090 0.00481 0.00390 0.36145 D3 -0.66763 0.00041 0.00159 0.02397 0.02556 -0.64207 D4 2.46868 -0.00028 -0.00236 0.00816 0.00580 2.47448 D5 1.41589 0.00067 0.00305 0.02190 0.02495 1.44084 D6 -1.73098 -0.00003 -0.00090 0.00609 0.00518 -1.72579 D7 3.09640 -0.00077 -0.00619 -0.00835 -0.01457 3.08184 D8 0.02757 -0.00046 -0.00498 -0.00691 -0.01189 0.01569 D9 -0.04007 -0.00010 -0.00235 0.00702 0.00467 -0.03539 D10 -3.10889 0.00021 -0.00114 0.00845 0.00735 -3.10154 D11 -3.13067 0.00072 0.00345 0.01337 0.01679 -3.11388 D12 0.00261 0.00052 0.00376 0.00821 0.01195 0.01456 D13 0.00577 0.00005 -0.00039 -0.00206 -0.00245 0.00332 D14 3.13905 -0.00015 -0.00008 -0.00722 -0.00729 3.13176 D15 0.04418 0.00008 0.00328 -0.00634 -0.00306 0.04112 D16 -3.05645 -0.00040 0.00413 -0.02717 -0.02300 -3.07944 D17 3.11184 0.00009 0.00204 -0.00692 -0.00488 3.10696 D18 0.01122 -0.00039 0.00289 -0.02775 -0.02481 -0.01360 D19 -1.85833 -0.00410 -0.01955 -0.07684 -0.09640 -1.95473 D20 1.35460 -0.00394 -0.01836 -0.07582 -0.09418 1.26042 D21 -0.01419 0.00000 -0.00151 0.00076 -0.00075 -0.01494 D22 -3.13350 -0.00012 -0.00109 -0.00248 -0.00358 -3.13708 D23 3.08684 0.00041 -0.00232 0.02112 0.01886 3.10570 D24 -0.03247 0.00028 -0.00190 0.01788 0.01603 -0.01644 D25 -1.67035 0.00038 0.00535 -0.00629 -0.00095 -1.67130 D26 0.43412 0.00008 0.00596 -0.01096 -0.00502 0.42911 D27 2.53158 0.00028 0.00487 -0.00579 -0.00093 2.53065 D28 1.51314 -0.00010 0.00621 -0.02753 -0.02131 1.49183 D29 -2.66557 -0.00040 0.00682 -0.03220 -0.02537 -2.69094 D30 -0.56811 -0.00020 0.00573 -0.02703 -0.02129 -0.58940 D31 -0.01876 -0.00007 -0.00111 0.00392 0.00282 -0.01594 D32 -3.13676 0.00002 0.00067 0.00102 0.00169 -3.13507 D33 3.10031 0.00006 -0.00154 0.00718 0.00567 3.10598 D34 -0.01769 0.00015 0.00025 0.00428 0.00454 -0.01315 D35 0.02310 0.00003 0.00210 -0.00328 -0.00119 0.02191 D36 -3.11010 0.00023 0.00177 0.00194 0.00370 -3.10639 D37 3.14109 -0.00006 0.00031 -0.00037 -0.00006 3.14104 D38 0.00790 0.00014 -0.00001 0.00485 0.00484 0.01274 D39 1.27223 -0.00050 -0.02010 0.02806 0.00794 1.28017 D40 -2.87480 -0.00062 -0.01951 0.03117 0.01168 -2.86312 D41 -0.82196 -0.00061 -0.01906 0.02692 0.00786 -0.81411 D42 -1.01138 -0.00029 0.00011 -0.01845 -0.01834 -1.02972 D43 1.09702 -0.00015 0.00050 -0.01802 -0.01752 1.07950 D44 -3.09941 -0.00007 0.00103 -0.01879 -0.01777 -3.11718 D45 -3.07767 -0.00042 0.00068 -0.02709 -0.02642 -3.10409 D46 -0.96927 -0.00028 0.00106 -0.02667 -0.02560 -0.99487 D47 1.11748 -0.00021 0.00159 -0.02744 -0.02585 1.09163 D48 1.07351 -0.00017 0.00020 -0.01977 -0.01958 1.05393 D49 -3.10128 -0.00003 0.00059 -0.01935 -0.01876 -3.12004 D50 -1.01452 0.00004 0.00111 -0.02012 -0.01901 -1.03353 D51 1.03087 -0.00066 -0.00054 -0.00300 -0.00354 1.02733 D52 3.13470 -0.00062 -0.00078 -0.00180 -0.00258 3.13213 D53 -1.05743 -0.00068 -0.00111 -0.00143 -0.00254 -1.05997 D54 -3.13438 0.00071 -0.00008 0.00726 0.00718 -3.12720 D55 -1.03054 0.00075 -0.00032 0.00847 0.00814 -1.02240 D56 1.06051 0.00069 -0.00065 0.00883 0.00818 1.06869 D57 -1.00654 -0.00005 -0.00080 0.00182 0.00102 -1.00553 D58 1.09729 -0.00001 -0.00105 0.00302 0.00198 1.09927 D59 -3.09484 -0.00007 -0.00137 0.00339 0.00202 -3.09282 Item Value Threshold Converged? Maximum Force 0.004099 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.251405 0.001800 NO RMS Displacement 0.086887 0.001200 NO Predicted change in Energy=-5.447247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059348 -0.020986 0.014801 2 6 0 -0.036373 -0.000476 1.517842 3 6 0 1.170402 -0.013949 2.213986 4 6 0 1.215529 0.075220 3.601637 5 6 0 0.015981 0.129488 4.295304 6 6 0 -1.192219 0.113758 3.628428 7 6 0 -1.212674 0.062060 2.248001 8 1 0 -2.156685 0.082480 1.719345 9 1 0 -2.118448 0.162748 4.183037 10 1 0 0.038567 0.203249 5.374971 11 6 0 2.528802 0.139163 4.333137 12 1 0 2.844817 -0.846147 4.682501 13 1 0 3.312070 0.532770 3.686883 14 1 0 2.440301 0.781431 5.207978 15 8 0 2.346156 -0.027561 1.502986 16 6 0 3.128188 -1.226553 1.584132 17 6 0 2.497802 -2.354549 0.786636 18 1 0 1.491819 -2.573397 1.146440 19 1 0 2.447408 -2.084046 -0.269557 20 1 0 3.097672 -3.260011 0.884825 21 6 0 4.507497 -0.861177 1.076834 22 1 0 4.935956 -0.060398 1.678966 23 1 0 5.170053 -1.725936 1.116367 24 1 0 4.441756 -0.518969 0.043123 25 1 0 3.191575 -1.521694 2.636000 26 1 0 -1.002905 0.376855 -0.354633 27 1 0 0.760217 0.566471 -0.394712 28 1 0 0.046972 -1.036955 -0.369236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503356 0.000000 3 C 2.519673 1.393235 0.000000 4 C 3.807881 2.432117 1.391245 0.000000 5 C 4.283809 2.780994 2.384354 1.386735 0.000000 6 C 3.789439 2.409067 2.756616 2.408206 1.380115 7 C 2.514804 1.385903 2.384530 2.780049 2.388637 8 H 2.704625 2.131481 3.365038 3.861982 3.370201 9 H 4.652724 3.385993 3.837306 3.385423 2.137638 10 H 5.365751 3.863233 3.364528 2.132216 1.082420 11 C 5.037082 3.811235 2.521804 1.504615 2.513124 12 H 5.559001 4.362509 3.096738 2.161426 3.017300 13 H 5.015704 4.025066 2.656138 2.147580 3.375946 14 H 5.819038 4.512471 3.348023 2.139890 2.671203 15 O 2.828637 2.382729 1.374083 2.386046 3.640249 16 C 3.751877 3.394423 2.387478 3.069724 4.344552 17 C 3.546867 3.535302 3.045936 3.933475 4.963932 18 H 3.193983 3.015499 2.791727 3.622085 4.404433 19 H 3.258973 3.702056 3.476209 4.600663 5.625791 20 H 4.605975 4.565908 4.002244 4.695455 5.711120 21 C 4.763393 4.645648 3.625895 4.253060 5.613704 22 H 5.265365 4.975299 3.803656 4.190063 5.575610 23 H 5.609540 5.499569 4.486967 5.005895 6.333458 24 H 4.528657 4.743128 3.958465 4.839899 6.171630 25 H 4.437490 3.739523 2.556665 2.717968 3.945135 26 H 1.088603 2.140729 3.387299 4.545823 4.766679 27 H 1.088345 2.147987 2.703784 4.052091 4.768762 28 H 1.091322 2.154599 2.996944 4.286058 4.808272 6 7 8 9 10 6 C 0.000000 7 C 1.381546 0.000000 8 H 2.139106 1.082151 0.000000 9 H 1.080690 2.138909 2.465297 0.000000 10 H 2.138517 3.370976 4.265832 2.464763 0.000000 11 C 3.787250 4.283968 5.365530 4.649733 2.700148 12 H 4.281372 4.818180 5.887076 5.089335 3.075026 13 H 4.524114 4.771295 5.829344 5.465675 3.697843 14 H 4.016959 4.756383 5.813035 4.713328 2.475986 15 O 4.130081 3.637080 4.509379 5.210718 4.513370 16 C 4.964020 4.576497 5.446259 6.017612 5.095150 17 C 5.271107 4.662962 5.336038 6.259559 5.800257 18 H 4.537083 3.933618 4.549009 5.453571 5.263286 19 H 5.768146 4.933565 5.463262 6.761709 6.549422 20 H 6.108424 5.610124 6.283068 7.057010 6.443113 21 C 6.320434 5.911375 6.761259 7.389185 6.291130 22 H 6.433138 6.176119 7.094195 7.488977 6.141204 23 H 7.083320 6.724338 7.570670 8.129811 6.941874 24 H 6.707938 6.096856 6.834536 7.787162 6.952573 25 H 4.783019 4.696406 5.658403 5.781610 4.518722 26 H 3.996227 2.629981 2.391495 4.677684 5.826076 27 H 4.494732 3.336265 3.634804 5.422683 5.825972 28 H 4.340628 3.105555 3.235956 5.181845 5.876572 11 12 13 14 15 11 C 0.000000 12 H 1.092134 0.000000 13 H 1.089072 1.763801 0.000000 14 H 1.088893 1.757490 1.770746 0.000000 15 O 2.840935 3.320852 2.452828 3.793454 0.000000 16 C 3.127535 3.134470 2.747834 4.199696 1.433786 17 C 4.335577 4.192071 4.172658 5.420879 2.439473 18 H 4.311421 4.161457 4.406295 5.352623 2.708930 19 H 5.112149 5.119883 4.821699 6.181779 2.716853 20 H 4.875331 4.506996 4.720453 5.954413 3.375742 21 C 3.939470 3.970587 3.191315 4.902837 2.355401 22 H 3.588710 3.743192 2.649639 4.403509 2.595980 23 H 4.560965 4.347190 3.893765 5.520843 3.317883 24 H 4.743073 4.917426 3.957187 5.689691 2.600812 25 H 2.465357 2.182835 2.310778 3.533251 2.056913 26 H 5.874065 6.455495 5.914149 6.554539 3.851040 27 H 5.065871 5.667375 4.813783 5.853121 2.543489 28 H 5.445645 5.777923 5.438474 6.335603 3.132147 16 17 18 19 20 16 C 0.000000 17 C 1.518473 0.000000 18 H 2.164085 1.090576 0.000000 19 H 2.152886 1.091446 1.776981 0.000000 20 H 2.150560 1.090572 1.765969 1.771534 0.000000 21 C 1.514379 2.520565 3.468552 2.748116 2.789063 22 H 2.153355 3.464676 4.296607 3.752968 3.774582 23 H 2.153462 2.764923 3.774718 3.076008 2.588775 24 H 2.144958 2.775089 3.760334 2.554341 3.166754 25 H 1.094328 2.143622 2.492798 3.051604 2.469246 26 H 4.836905 4.584540 4.144979 4.238859 5.619411 27 H 3.569040 3.598213 3.573396 3.144442 4.662925 28 H 3.653147 3.013081 2.597211 2.620768 3.977614 21 22 23 24 25 21 C 0.000000 22 H 1.089674 0.000000 23 H 1.090115 1.773510 0.000000 24 H 1.090865 1.769323 1.771733 0.000000 25 H 2.144512 2.468637 2.503073 3.048183 0.000000 26 H 5.826349 6.292597 6.685131 5.532182 5.490177 27 H 4.271503 4.704243 5.194723 3.863109 4.411027 28 H 4.692366 5.389895 5.378445 4.444376 4.376637 26 27 28 26 H 0.000000 27 H 1.773741 0.000000 28 H 1.761055 1.755091 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 -0.485640 -2.495980 -0.571071 2 6 0 -1.073871 -1.152507 -0.240701 3 6 0 -0.297266 0.002452 -0.304414 4 6 0 -0.839310 1.262315 -0.070976 5 6 0 -2.178211 1.346086 0.280253 6 6 0 -2.959550 0.212732 0.378928 7 6 0 -2.409470 -1.024982 0.106634 8 1 0 -3.026142 -1.913134 0.150828 9 1 0 -4.002994 0.295123 0.647868 10 1 0 -2.612105 2.321270 0.460210 11 6 0 -0.005896 2.505985 -0.221224 12 1 0 0.407538 2.833016 0.735269 13 1 0 0.824785 2.334040 -0.904218 14 1 0 -0.614932 3.321503 -0.608124 15 8 0 1.016371 -0.102212 -0.693653 16 6 0 2.003799 0.169205 0.309871 17 6 0 2.092299 -0.960753 1.320376 18 1 0 1.133002 -1.120174 1.814025 19 1 0 2.395404 -1.884367 0.824070 20 1 0 2.831294 -0.718948 2.085074 21 6 0 3.306266 0.383625 -0.432386 22 1 0 3.212404 1.209115 -1.137471 23 1 0 4.111925 0.606686 0.267263 24 1 0 3.566750 -0.517951 -0.988529 25 1 0 1.720705 1.091715 0.825999 26 1 0 -1.272235 -3.195567 -0.848385 27 1 0 0.227087 -2.417742 -1.389846 28 1 0 0.047645 -2.915960 0.283451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4097640 0.7690522 0.5614263 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 725.0120634416 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= 1.63D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 7.58D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 0.015555 -0.003043 0.021790 Ang= 3.09 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) = -503.954167691 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0038 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 0.000792944 -0.000631909 0.000033089 2 6 0.000616191 0.000594273 -0.004370257 3 6 0.003790163 -0.001124913 -0.001263568 4 6 0.003088802 -0.001253192 0.002907730 5 6 0.000909002 0.000139535 0.004124848 6 6 -0.003954275 -0.000001999 0.002334858 7 6 -0.002720187 0.000167627 -0.002042156 8 1 -0.001346692 -0.000057190 -0.000752861 9 1 -0.001259791 0.000106698 0.000753505 10 1 -0.000086323 0.000172777 0.001565497 11 6 -0.000201698 0.001065021 0.001023422 12 1 -0.000080059 -0.000278164 0.000574608 13 1 0.000400060 0.000793596 0.000368444 14 1 0.000001967 0.000627582 0.000681338 15 8 0.000528441 0.000368146 -0.004777505 16 6 0.000344736 0.000038297 0.001332646 17 6 -0.000569362 0.001057276 -0.000336376 18 1 -0.000968064 0.000326271 0.000099442 19 1 -0.000304027 0.000199912 -0.000323670 20 1 0.000289764 -0.000581093 0.000042542 21 6 -0.000387594 -0.000085194 0.000186333 22 1 0.000300619 0.000407558 0.000126095 23 1 0.000187960 -0.000376342 0.000072936 24 1 0.000014375 0.000251932 -0.000440896 25 1 0.000334422 -0.001522492 -0.001116782 26 1 -0.000596216 0.000301576 -0.000292603 27 1 0.000434379 0.000434651 -0.000282979 28 1 0.000440461 -0.001140241 -0.000227680 ------------------------------------------------------------------- Cartesian Forces: Max 0.004777505 RMS 0.001359188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009067383 RMS 0.001862362 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= 3.67D-04 DEPred=-5.45D-04 R=-6.74D-01 Trust test=-6.74D-01 RLast= 1.75D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62804. Iteration 1 RMS(Cart)= 0.05411262 RMS(Int)= 0.00062804 Iteration 2 RMS(Cart)= 0.00121907 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84093 0.00077 0.00017 0.00000 0.00017 2.84110 R2 2.05716 0.00073 0.00155 0.00000 0.00155 2.05871 R3 2.05667 0.00067 0.00123 0.00000 0.00123 2.05790 R4 2.06230 0.00118 0.00150 0.00000 0.00150 2.06380 R5 2.63283 0.00345 0.00344 0.00000 0.00344 2.63627 R6 2.61898 0.00488 0.00526 0.00000 0.00526 2.62424 R7 2.62907 0.00907 0.00650 0.00000 0.00650 2.63557 R8 2.59664 0.00248 0.00519 0.00000 0.00519 2.60183 R9 2.62055 0.00546 0.00542 0.00000 0.00542 2.62597 R10 2.84331 0.00148 0.00081 0.00000 0.00081 2.84412 R11 2.60804 0.00554 0.00604 0.00000 0.00604 2.61408 R12 2.04548 0.00157 0.00222 0.00000 0.00222 2.04769 R13 2.61074 0.00531 0.00553 0.00000 0.00553 2.61628 R14 2.04221 0.00147 0.00213 0.00000 0.00213 2.04434 R15 2.04497 0.00154 0.00224 0.00000 0.00224 2.04721 R16 2.06383 0.00042 0.00083 0.00000 0.00083 2.06467 R17 2.05805 0.00035 0.00136 0.00000 0.00136 2.05941 R18 2.05771 0.00092 0.00153 0.00000 0.00153 2.05924 R19 2.70946 -0.00022 0.00734 0.00000 0.00734 2.71680 R20 2.86950 0.00017 -0.00012 0.00000 -0.00012 2.86938 R21 2.86176 0.00018 -0.00090 0.00000 -0.00090 2.86087 R22 2.06798 -0.00064 -0.00007 0.00000 -0.00007 2.06791 R23 2.06089 0.00086 0.00107 0.00000 0.00107 2.06196 R24 2.06253 0.00038 0.00040 0.00000 0.00040 2.06293 R25 2.06088 0.00064 0.00125 0.00000 0.00125 2.06213 R26 2.05918 0.00049 0.00069 0.00000 0.00069 2.05988 R27 2.06002 0.00041 0.00109 0.00000 0.00109 2.06111 R28 2.06144 0.00050 0.00071 0.00000 0.00071 2.06215 A1 1.92576 0.00016 -0.00027 0.00000 -0.00027 1.92548 A2 1.93619 0.00002 0.00000 0.00000 0.00000 1.93619 A3 1.94232 -0.00030 -0.00067 0.00000 -0.00067 1.94165 A4 1.90471 -0.00009 -0.00080 0.00000 -0.00080 1.90391 A5 1.88099 0.00021 0.00113 0.00000 0.00113 1.88212 A6 1.87206 0.00001 0.00066 0.00000 0.00066 1.87272 A7 2.10908 -0.00238 -0.00226 0.00000 -0.00224 2.10684 A8 2.11108 0.00112 0.00167 0.00000 0.00169 2.11277 A9 2.06276 0.00128 0.00074 0.00000 0.00075 2.06351 A10 2.12451 -0.00084 0.00042 0.00000 0.00041 2.12492 A11 2.07453 -0.00700 -0.00687 0.00000 -0.00686 2.06767 A12 2.08172 0.00784 0.00654 0.00000 0.00654 2.08826 A13 2.06391 -0.00071 -0.00128 0.00000 -0.00127 2.06264 A14 2.11291 0.00443 0.00357 0.00000 0.00359 2.11650 A15 2.10617 -0.00373 -0.00263 0.00000 -0.00262 2.10355 A16 2.11194 0.00053 0.00102 0.00000 0.00101 2.11295 A17 2.07551 -0.00014 -0.00028 0.00000 -0.00028 2.07523 A18 2.09557 -0.00040 -0.00076 0.00000 -0.00076 2.09481 A19 2.09001 -0.00030 -0.00079 0.00000 -0.00080 2.08922 A20 2.09649 0.00015 0.00032 0.00000 0.00032 2.09681 A21 2.09646 0.00014 0.00046 0.00000 0.00046 2.09693 A22 2.11244 0.00003 -0.00020 0.00000 -0.00021 2.11223 A23 2.07589 -0.00002 0.00019 0.00000 0.00019 2.07608 A24 2.09478 -0.00001 0.00004 0.00000 0.00005 2.09483 A25 1.94952 0.00008 0.00164 0.00000 0.00164 1.95116 A26 1.93329 0.00076 0.00020 0.00000 0.00020 1.93349 A27 1.92274 -0.00030 -0.00140 0.00000 -0.00140 1.92134 A28 1.88366 0.00016 0.00103 0.00000 0.00103 1.88469 A29 1.87408 -0.00019 -0.00009 0.00000 -0.00009 1.87399 A30 1.89867 -0.00056 -0.00142 0.00000 -0.00142 1.89725 A31 2.03276 -0.00126 -0.01077 0.00000 -0.01077 2.02199 A32 1.94448 -0.00315 -0.00511 0.00000 -0.00511 1.93937 A33 1.85049 0.00094 -0.00210 0.00000 -0.00210 1.84839 A34 1.88760 0.00156 0.00260 0.00000 0.00260 1.89020 A35 1.96212 0.00152 0.00163 0.00000 0.00163 1.96375 A36 1.90553 -0.00021 0.00112 0.00000 0.00112 1.90665 A37 1.91166 -0.00060 0.00190 0.00000 0.00190 1.91356 A38 1.93771 -0.00039 0.00002 0.00000 0.00002 1.93773 A39 1.92122 -0.00001 0.00050 0.00000 0.00050 1.92172 A40 1.91891 0.00028 -0.00040 0.00000 -0.00040 1.91851 A41 1.90330 -0.00011 -0.00069 0.00000 -0.00069 1.90261 A42 1.88712 0.00021 0.00049 0.00000 0.00049 1.88760 A43 1.89473 0.00004 0.00008 0.00000 0.00008 1.89480 A44 1.92872 0.00025 0.00020 0.00000 0.00020 1.92892 A45 1.92840 -0.00018 -0.00040 0.00000 -0.00040 1.92801 A46 1.91584 0.00007 0.00024 0.00000 0.00024 1.91608 A47 1.90069 -0.00002 -0.00038 0.00000 -0.00038 1.90031 A48 1.89314 -0.00017 0.00028 0.00000 0.00028 1.89342 A49 1.89636 0.00006 0.00006 0.00000 0.00006 1.89642 D1 -2.75510 -0.00039 -0.01487 0.00000 -0.01487 -2.76997 D2 0.36145 0.00026 -0.00245 0.00000 -0.00245 0.35900 D3 -0.64207 -0.00039 -0.01605 0.00000 -0.01606 -0.65813 D4 2.47448 0.00027 -0.00364 0.00000 -0.00364 2.47084 D5 1.44084 -0.00056 -0.01567 0.00000 -0.01567 1.42517 D6 -1.72579 0.00010 -0.00326 0.00000 -0.00325 -1.72905 D7 3.08184 0.00051 0.00915 0.00000 0.00915 3.09099 D8 0.01569 0.00007 0.00747 0.00000 0.00747 0.02315 D9 -0.03539 -0.00012 -0.00293 0.00000 -0.00293 -0.03833 D10 -3.10154 -0.00057 -0.00461 0.00000 -0.00462 -3.10617 D11 -3.11388 -0.00069 -0.01054 0.00000 -0.01054 -3.12442 D12 0.01456 -0.00039 -0.00750 0.00000 -0.00750 0.00706 D13 0.00332 -0.00010 0.00154 0.00000 0.00154 0.00485 D14 3.13176 0.00019 0.00458 0.00000 0.00458 3.13634 D15 0.04112 0.00027 0.00192 0.00000 0.00192 0.04304 D16 -3.07944 0.00114 0.01444 0.00000 0.01443 -3.06501 D17 3.10696 0.00009 0.00306 0.00000 0.00306 3.11003 D18 -0.01360 0.00096 0.01558 0.00000 0.01557 0.00198 D19 -1.95473 0.00508 0.06054 0.00000 0.06054 -1.89419 D20 1.26042 0.00501 0.05915 0.00000 0.05915 1.31957 D21 -0.01494 -0.00023 0.00047 0.00000 0.00047 -0.01447 D22 -3.13708 0.00013 0.00225 0.00000 0.00225 -3.13483 D23 3.10570 -0.00099 -0.01185 0.00000 -0.01186 3.09384 D24 -0.01644 -0.00063 -0.01007 0.00000 -0.01008 -0.02652 D25 -1.67130 -0.00076 0.00060 0.00000 0.00060 -1.67070 D26 0.42911 0.00002 0.00315 0.00000 0.00315 0.43226 D27 2.53065 -0.00038 0.00059 0.00000 0.00059 2.53124 D28 1.49183 0.00009 0.01338 0.00000 0.01338 1.50521 D29 -2.69094 0.00087 0.01594 0.00000 0.01593 -2.67501 D30 -0.58940 0.00047 0.01337 0.00000 0.01337 -0.57603 D31 -0.01594 0.00001 -0.00177 0.00000 -0.00177 -0.01771 D32 -3.13507 0.00013 -0.00106 0.00000 -0.00106 -3.13613 D33 3.10598 -0.00035 -0.00356 0.00000 -0.00357 3.10241 D34 -0.01315 -0.00023 -0.00285 0.00000 -0.00285 -0.01600 D35 0.02191 0.00019 0.00075 0.00000 0.00075 0.02266 D36 -3.10639 -0.00011 -0.00232 0.00000 -0.00232 -3.10872 D37 3.14104 0.00007 0.00003 0.00000 0.00003 3.14107 D38 0.01274 -0.00023 -0.00304 0.00000 -0.00304 0.00970 D39 1.28017 -0.00027 -0.00498 0.00000 -0.00498 1.27519 D40 -2.86312 0.00034 -0.00733 0.00000 -0.00734 -2.87046 D41 -0.81411 0.00089 -0.00493 0.00000 -0.00493 -0.81904 D42 -1.02972 0.00032 0.01152 0.00000 0.01152 -1.01820 D43 1.07950 -0.00009 0.01100 0.00000 0.01100 1.09050 D44 -3.11718 0.00013 0.01116 0.00000 0.01116 -3.10602 D45 -3.10409 0.00026 0.01659 0.00000 0.01659 -3.08750 D46 -0.99487 -0.00015 0.01608 0.00000 0.01608 -0.97879 D47 1.09163 0.00007 0.01623 0.00000 0.01623 1.10787 D48 1.05393 0.00017 0.01230 0.00000 0.01230 1.06623 D49 -3.12004 -0.00024 0.01178 0.00000 0.01178 -3.10825 D50 -1.03353 -0.00002 0.01194 0.00000 0.01194 -1.02159 D51 1.02733 0.00145 0.00222 0.00000 0.00222 1.02955 D52 3.13213 0.00147 0.00162 0.00000 0.00162 3.13375 D53 -1.05997 0.00147 0.00159 0.00000 0.00159 -1.05837 D54 -3.12720 -0.00090 -0.00451 0.00000 -0.00451 -3.13171 D55 -1.02240 -0.00089 -0.00511 0.00000 -0.00511 -1.02751 D56 1.06869 -0.00089 -0.00514 0.00000 -0.00514 1.06355 D57 -1.00553 -0.00058 -0.00064 0.00000 -0.00064 -1.00617 D58 1.09927 -0.00056 -0.00124 0.00000 -0.00124 1.09803 D59 -3.09282 -0.00056 -0.00127 0.00000 -0.00127 -3.09409 Item Value Threshold Converged? Maximum Force 0.009067 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.158390 0.001800 NO RMS Displacement 0.054499 0.001200 NO Predicted change in Energy=-1.990556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019718 -0.059082 0.026859 2 6 0 -0.012937 -0.014887 1.529640 3 6 0 1.189568 -0.007686 2.236819 4 6 0 1.222525 0.092927 3.627479 5 6 0 0.013512 0.134941 4.311235 6 6 0 -1.191642 0.095845 3.633278 7 6 0 -1.199030 0.034809 2.250170 8 1 0 -2.139571 0.034787 1.712584 9 1 0 -2.124127 0.134546 4.180367 10 1 0 0.025426 0.219444 5.391462 11 6 0 2.526067 0.197901 4.372401 12 1 0 2.866935 -0.775628 4.732636 13 1 0 3.305043 0.611390 3.732192 14 1 0 2.409082 0.843905 5.242140 15 8 0 2.368866 -0.013952 1.526272 16 6 0 3.118499 -1.240052 1.566541 17 6 0 2.452374 -2.316321 0.727794 18 1 0 1.434982 -2.507636 1.072622 19 1 0 2.421212 -2.010225 -0.319606 20 1 0 3.016859 -3.247336 0.801008 21 6 0 4.506305 -0.894324 1.070180 22 1 0 4.957358 -0.127526 1.700069 23 1 0 5.145277 -1.778218 1.077877 24 1 0 4.449185 -0.513747 0.049051 25 1 0 3.172899 -1.575527 2.606720 26 1 0 -0.969026 0.311498 -0.358278 27 1 0 0.790185 0.542048 -0.383765 28 1 0 0.114780 -1.079003 -0.339726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503446 0.000000 3 C 2.519710 1.395053 0.000000 4 C 3.811920 2.436990 1.394684 0.000000 5 C 4.288896 2.785753 2.388859 1.389604 0.000000 6 C 3.795216 2.413897 2.762422 2.414176 1.383312 7 C 2.518473 1.388687 2.389013 2.786447 2.393381 8 H 2.710029 2.135066 3.370429 3.869612 3.376209 9 H 4.660221 3.392021 3.844240 3.392270 2.141642 10 H 5.372018 3.869115 3.370250 2.135577 1.083592 11 C 5.042896 3.817475 2.527688 1.505042 2.514087 12 H 5.566916 4.373966 3.103611 2.163295 3.024688 13 H 5.023252 4.031433 2.663575 2.148639 3.375865 14 H 5.823539 4.515125 3.353263 2.139863 2.666077 15 O 2.820569 2.381806 1.376830 2.395953 3.650463 16 C 3.689677 3.362779 2.385116 3.101454 4.366336 17 C 3.420187 3.466599 3.033419 3.965498 4.979736 18 H 3.034006 2.918755 2.768634 3.651761 4.415020 19 H 3.144064 3.650502 3.473099 4.630288 5.642999 20 H 4.470467 4.489910 3.986964 4.729263 5.725520 21 C 4.719220 4.626885 3.626006 4.277576 5.634626 22 H 5.251248 4.974492 3.807717 4.208620 5.597204 23 H 5.544118 5.469973 4.486153 5.038813 6.360015 24 H 4.492027 4.727741 3.958223 4.856391 6.185645 25 H 4.375853 3.707458 2.555103 2.762181 3.976530 26 H 1.089424 2.141230 3.390565 4.553781 4.775029 27 H 1.088996 2.148558 2.707245 4.059397 4.776189 28 H 1.092115 2.154804 2.990230 4.282433 4.807843 6 7 8 9 10 6 C 0.000000 7 C 1.384473 0.000000 8 H 2.142747 1.083336 0.000000 9 H 1.081819 2.142757 2.469847 0.000000 10 H 2.141901 3.376550 4.272640 2.468711 0.000000 11 C 3.791843 4.290316 5.373026 4.654588 2.700399 12 H 4.294194 4.832341 5.902762 5.103344 3.081947 13 H 4.527223 4.776558 5.835676 5.468466 3.696307 14 H 4.014130 4.756573 5.814007 4.709621 2.468616 15 O 4.138689 3.640919 4.512549 5.220465 4.526133 16 C 4.963198 4.553425 5.412379 6.017203 5.131009 17 C 5.247783 4.601977 5.251997 6.234690 5.836949 18 H 4.498247 3.845604 4.432933 5.413544 5.298697 19 H 5.754436 4.887951 5.395610 6.746102 6.582363 20 H 6.075367 5.535907 6.179973 7.020465 6.483787 21 C 6.325860 5.899705 6.741187 7.395571 6.323942 22 H 6.449604 6.183048 7.098796 7.507862 6.170148 23 H 7.085106 6.701610 7.533847 8.131934 6.986454 24 H 6.710977 6.086721 6.817620 7.790795 6.974853 25 H 4.785031 4.672694 5.622715 5.784392 4.569824 26 H 4.003571 2.633147 2.394831 4.686669 5.835830 27 H 4.501485 3.339444 3.638058 5.430522 5.834567 28 H 4.344165 3.110344 3.245705 5.188125 5.877113 11 12 13 14 15 11 C 0.000000 12 H 1.092575 0.000000 13 H 1.089791 1.765402 0.000000 14 H 1.089702 1.758439 1.771088 0.000000 15 O 2.858330 3.333016 2.476603 3.813819 0.000000 16 C 3.208043 3.209850 2.855290 4.284411 1.437669 17 C 4.428307 4.310958 4.280764 5.510736 2.438328 18 H 4.404423 4.294887 4.505416 5.437516 2.701185 19 H 5.186689 5.219966 4.906229 6.251337 2.719395 20 H 4.986520 4.646452 4.854344 6.068879 3.376489 21 C 4.002370 4.014375 3.285805 4.982473 2.356209 22 H 3.627457 3.739835 2.721336 4.470308 2.596805 23 H 4.649645 4.421911 4.017720 5.630575 3.319963 24 H 4.784996 4.950562 4.017527 5.742248 2.599943 25 H 2.584776 2.291936 2.463078 3.658210 2.062124 26 H 5.882848 6.466363 5.923643 6.561993 3.846942 27 H 5.074726 5.676859 4.823943 5.861975 2.539608 28 H 5.445083 5.778863 5.442033 6.333926 3.114031 16 17 18 19 20 16 C 0.000000 17 C 1.518411 0.000000 18 H 2.164476 1.091144 0.000000 19 H 2.153352 1.091656 1.777179 0.000000 20 H 2.150711 1.091235 1.767276 1.772291 0.000000 21 C 1.513905 2.521495 3.469267 2.743055 2.797779 22 H 2.153357 3.465702 4.297179 3.749090 3.782468 23 H 2.153194 2.768364 3.781319 3.070394 2.600986 24 H 2.144999 2.774386 3.756157 2.547161 3.176398 25 H 1.094293 2.144364 2.498528 3.052438 2.465743 26 H 4.777038 4.448703 3.971680 4.109209 5.467771 27 H 3.521452 3.488367 3.440552 3.029597 4.552054 28 H 3.561196 2.852175 2.403883 2.487410 3.798027 21 22 23 24 25 21 C 0.000000 22 H 1.090041 0.000000 23 H 1.090694 1.774041 0.000000 24 H 1.091240 1.770104 1.772545 0.000000 25 H 2.145453 2.470429 2.503742 3.049255 0.000000 26 H 5.785650 6.289003 6.619226 5.495812 5.432091 27 H 4.241069 4.707019 5.146539 3.832795 4.370864 28 H 4.615998 5.340097 5.272988 4.388363 4.275532 26 27 28 26 H 0.000000 27 H 1.774437 0.000000 28 H 1.763086 1.756678 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 -0.376174 -2.477973 -0.593028 2 6 0 -1.023036 -1.162953 -0.257407 3 6 0 -0.292493 0.024369 -0.309801 4 6 0 -0.884970 1.262174 -0.060894 5 6 0 -2.227564 1.287063 0.296630 6 6 0 -2.963852 0.119487 0.387171 7 6 0 -2.363755 -1.094156 0.097825 8 1 0 -2.943349 -2.008553 0.137394 9 1 0 -4.009541 0.156685 0.661914 10 1 0 -2.701340 2.242919 0.486491 11 6 0 -0.111176 2.543779 -0.215428 12 1 0 0.302583 2.885084 0.736431 13 1 0 0.714858 2.414815 -0.914485 14 1 0 -0.764229 3.332620 -0.587855 15 8 0 1.025900 -0.033016 -0.702495 16 6 0 1.998544 0.189966 0.332462 17 6 0 2.086285 -1.003514 1.267063 18 1 0 1.118547 -1.214048 1.725051 19 1 0 2.419524 -1.886318 0.718136 20 1 0 2.802609 -0.799403 2.064567 21 6 0 3.305820 0.466221 -0.379311 22 1 0 3.209306 1.333413 -1.032650 23 1 0 4.100826 0.655307 0.343063 24 1 0 3.584573 -0.395866 -0.987513 25 1 0 1.696634 1.073510 0.903143 26 1 0 -1.132626 -3.213144 -0.865330 27 1 0 0.325792 -2.366960 -1.418153 28 1 0 0.182876 -2.872702 0.258068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4018771 0.7731190 0.5601820 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 724.5132754677 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= 1.66D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 7.93D-07 NBFU= 419 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.005636 -0.001121 0.008320 Ang= 1.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.009924 0.001929 -0.013472 Ang= -1.93 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) = -503.954726529 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000039728 0.000015597 -0.000323502 2 6 -0.000271888 -0.000412420 -0.001790192 3 6 0.002612092 -0.000232183 -0.001513549 4 6 0.001350656 -0.000161734 0.001255267 5 6 0.000285640 0.000048513 0.001986196 6 6 -0.001601114 -0.000063105 0.001029614 7 6 -0.001441308 0.000083265 -0.001125124 8 1 -0.000571403 -0.000023316 -0.000309619 9 1 -0.000616691 0.000070702 0.000345941 10 1 -0.000016313 0.000069215 0.000661613 11 6 0.000361179 0.000191797 -0.000029087 12 1 -0.000039523 -0.000286703 0.000084616 13 1 0.000096271 0.000117449 0.000098626 14 1 0.000072918 0.000220536 0.000259966 15 8 0.000502002 -0.001152020 -0.000902448 16 6 -0.000750708 0.002360102 0.000275748 17 6 0.000144455 -0.000139650 0.000021582 18 1 -0.000171972 0.000028796 0.000297461 19 1 -0.000220471 0.000195791 -0.000097807 20 1 0.000096739 -0.000269708 -0.000061081 21 6 0.000223288 -0.000249807 0.000176630 22 1 0.000185182 0.000155426 0.000005996 23 1 0.000020399 -0.000141432 0.000012954 24 1 -0.000041772 0.000098560 -0.000216702 25 1 -0.000015239 -0.000682758 0.000352945 26 1 -0.000230283 0.000115549 -0.000138543 27 1 0.000189975 0.000096146 -0.000167513 28 1 -0.000112381 -0.000052605 -0.000189987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612092 RMS 0.000681102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003065403 RMS 0.000616324 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 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.00592 0.00675 0.00698 0.01101 Eigenvalues --- 0.01485 0.01549 0.02025 0.02034 0.02095 Eigenvalues --- 0.02136 0.02142 0.02156 0.02171 0.04267 Eigenvalues --- 0.04746 0.05586 0.05760 0.05813 0.05855 Eigenvalues --- 0.06168 0.07156 0.07241 0.07265 0.07276 Eigenvalues --- 0.07757 0.15934 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16024 0.17310 0.19752 0.22068 0.23440 Eigenvalues --- 0.24209 0.24932 0.24967 0.25011 0.30526 Eigenvalues --- 0.30971 0.31652 0.31861 0.33476 0.33925 Eigenvalues --- 0.34323 0.34354 0.34455 0.34520 0.34536 Eigenvalues --- 0.34553 0.34558 0.34578 0.34612 0.34677 Eigenvalues --- 0.34688 0.34982 0.35143 0.35263 0.35645 Eigenvalues --- 0.37693 0.41657 0.42801 0.45878 0.46514 Eigenvalues --- 0.46969 0.47621 0.53234 RFO step: Lambda=-1.34247453D-04 EMin= 5.16480120D-03 Quartic linear search produced a step of -0.03730. Iteration 1 RMS(Cart)= 0.01513193 RMS(Int)= 0.00008187 Iteration 2 RMS(Cart)= 0.00012618 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84110 0.00083 0.00000 0.00197 0.00197 2.84307 R2 2.05871 0.00029 0.00003 0.00063 0.00066 2.05938 R3 2.05790 0.00026 0.00003 0.00059 0.00061 2.05852 R4 2.06380 0.00010 0.00003 0.00031 0.00034 2.06414 R5 2.63627 0.00288 0.00008 0.00483 0.00491 2.64118 R6 2.62424 0.00236 0.00012 0.00396 0.00408 2.62832 R7 2.63557 0.00307 0.00014 0.00559 0.00573 2.64130 R8 2.60183 0.00005 0.00011 0.00008 0.00020 2.60203 R9 2.62597 0.00236 0.00012 0.00405 0.00417 2.63014 R10 2.84412 0.00063 0.00002 0.00162 0.00164 2.84575 R11 2.61408 0.00253 0.00013 0.00418 0.00432 2.61840 R12 2.04769 0.00066 0.00005 0.00147 0.00152 2.04921 R13 2.61628 0.00262 0.00012 0.00433 0.00445 2.62073 R14 2.04434 0.00071 0.00005 0.00155 0.00160 2.04594 R15 2.04721 0.00065 0.00005 0.00145 0.00150 2.04870 R16 2.06467 0.00027 0.00002 0.00060 0.00062 2.06528 R17 2.05941 0.00005 0.00003 0.00009 0.00012 2.05953 R18 2.05924 0.00033 0.00003 0.00075 0.00078 2.06002 R19 2.71680 -0.00141 0.00016 -0.00297 -0.00281 2.71399 R20 2.86938 0.00010 0.00000 0.00027 0.00027 2.86965 R21 2.86087 0.00033 -0.00002 0.00083 0.00081 2.86168 R22 2.06791 0.00055 0.00000 0.00108 0.00108 2.06900 R23 2.06196 0.00025 0.00002 0.00059 0.00061 2.06257 R24 2.06293 0.00016 0.00001 0.00036 0.00037 2.06330 R25 2.06213 0.00028 0.00003 0.00061 0.00064 2.06277 R26 2.05988 0.00019 0.00002 0.00044 0.00045 2.06033 R27 2.06111 0.00013 0.00002 0.00028 0.00030 2.06141 R28 2.06215 0.00023 0.00002 0.00052 0.00054 2.06269 A1 1.92548 -0.00002 -0.00001 -0.00011 -0.00012 1.92536 A2 1.93619 0.00007 0.00000 0.00035 0.00035 1.93655 A3 1.94165 0.00023 -0.00001 0.00105 0.00103 1.94269 A4 1.90391 -0.00006 -0.00002 -0.00040 -0.00042 1.90349 A5 1.88212 -0.00014 0.00003 -0.00068 -0.00065 1.88147 A6 1.87272 -0.00010 0.00001 -0.00027 -0.00025 1.87247 A7 2.10684 0.00031 -0.00005 0.00051 0.00046 2.10729 A8 2.11277 -0.00032 0.00004 -0.00077 -0.00074 2.11203 A9 2.06351 0.00002 0.00002 0.00021 0.00022 2.06374 A10 2.12492 -0.00029 0.00001 -0.00089 -0.00088 2.12404 A11 2.06767 0.00002 -0.00015 -0.00090 -0.00105 2.06662 A12 2.08826 0.00028 0.00014 0.00191 0.00205 2.09031 A13 2.06264 0.00017 -0.00003 0.00047 0.00044 2.06308 A14 2.11650 0.00021 0.00008 0.00117 0.00125 2.11775 A15 2.10355 -0.00038 -0.00006 -0.00168 -0.00174 2.10181 A16 2.11295 -0.00005 0.00002 -0.00011 -0.00009 2.11286 A17 2.07523 0.00006 -0.00001 0.00021 0.00021 2.07544 A18 2.09481 -0.00001 -0.00002 -0.00013 -0.00014 2.09466 A19 2.08922 0.00003 -0.00002 -0.00004 -0.00005 2.08916 A20 2.09681 0.00001 0.00001 0.00010 0.00011 2.09692 A21 2.09693 -0.00003 0.00001 -0.00010 -0.00009 2.09683 A22 2.11223 0.00013 0.00000 0.00033 0.00032 2.11256 A23 2.07608 -0.00006 0.00000 -0.00014 -0.00013 2.07595 A24 2.09483 -0.00007 0.00000 -0.00019 -0.00018 2.09465 A25 1.95116 -0.00023 0.00004 -0.00106 -0.00102 1.95014 A26 1.93349 0.00021 0.00000 0.00132 0.00133 1.93482 A27 1.92134 0.00011 -0.00003 0.00030 0.00027 1.92161 A28 1.88469 0.00005 0.00002 0.00060 0.00062 1.88531 A29 1.87399 0.00001 0.00000 -0.00033 -0.00033 1.87366 A30 1.89725 -0.00016 -0.00003 -0.00089 -0.00092 1.89633 A31 2.02199 -0.00096 -0.00024 -0.00266 -0.00290 2.01909 A32 1.93937 -0.00051 -0.00011 -0.00320 -0.00332 1.93605 A33 1.84839 0.00031 -0.00005 0.00240 0.00235 1.85075 A34 1.89020 0.00030 0.00006 0.00383 0.00388 1.89408 A35 1.96375 0.00025 0.00004 0.00054 0.00058 1.96433 A36 1.90665 -0.00028 0.00002 -0.00361 -0.00359 1.90307 A37 1.91356 -0.00005 0.00004 0.00041 0.00044 1.91401 A38 1.93773 -0.00036 0.00000 -0.00223 -0.00223 1.93550 A39 1.92172 -0.00003 0.00001 -0.00014 -0.00013 1.92159 A40 1.91851 0.00023 -0.00001 0.00158 0.00158 1.92008 A41 1.90261 0.00010 -0.00002 -0.00038 -0.00040 1.90221 A42 1.88760 0.00004 0.00001 0.00013 0.00014 1.88775 A43 1.89480 0.00004 0.00000 0.00110 0.00110 1.89590 A44 1.92892 0.00024 0.00000 0.00126 0.00126 1.93018 A45 1.92801 -0.00013 -0.00001 -0.00064 -0.00065 1.92736 A46 1.91608 -0.00006 0.00001 -0.00034 -0.00034 1.91574 A47 1.90031 -0.00003 -0.00001 0.00004 0.00003 1.90034 A48 1.89342 -0.00008 0.00001 -0.00035 -0.00034 1.89308 A49 1.89642 0.00006 0.00000 0.00002 0.00002 1.89644 D1 -2.76997 0.00013 -0.00033 0.00794 0.00761 -2.76236 D2 0.35900 -0.00001 -0.00005 0.00297 0.00292 0.36192 D3 -0.65813 0.00009 -0.00035 0.00759 0.00723 -0.65090 D4 2.47084 -0.00005 -0.00008 0.00262 0.00254 2.47338 D5 1.42517 0.00016 -0.00035 0.00818 0.00783 1.43300 D6 -1.72905 0.00002 -0.00007 0.00321 0.00314 -1.72590 D7 3.09099 -0.00013 0.00020 -0.00412 -0.00392 3.08707 D8 0.02315 -0.00018 0.00016 -0.00613 -0.00597 0.01719 D9 -0.03833 0.00001 -0.00006 0.00072 0.00065 -0.03768 D10 -3.10617 -0.00004 -0.00010 -0.00130 -0.00140 -3.10756 D11 -3.12442 0.00009 -0.00023 0.00282 0.00258 -3.12184 D12 0.00706 0.00010 -0.00017 0.00340 0.00323 0.01030 D13 0.00485 -0.00004 0.00003 -0.00202 -0.00199 0.00287 D14 3.13634 -0.00003 0.00010 -0.00144 -0.00134 3.13500 D15 0.04304 0.00003 0.00004 0.00086 0.00091 0.04395 D16 -3.06501 0.00003 0.00032 0.00218 0.00250 -3.06251 D17 3.11003 0.00007 0.00007 0.00279 0.00285 3.11288 D18 0.00198 0.00007 0.00034 0.00410 0.00444 0.00642 D19 -1.89419 -0.00046 0.00134 -0.00694 -0.00560 -1.89978 D20 1.31957 -0.00049 0.00131 -0.00879 -0.00748 1.31209 D21 -0.01447 -0.00003 0.00001 -0.00118 -0.00117 -0.01564 D22 -3.13483 0.00000 0.00005 0.00039 0.00044 -3.13439 D23 3.09384 -0.00002 -0.00026 -0.00243 -0.00269 3.09115 D24 -0.02652 0.00001 -0.00022 -0.00086 -0.00108 -0.02760 D25 -1.67070 -0.00003 0.00001 -0.00152 -0.00151 -1.67221 D26 0.43226 0.00003 0.00007 -0.00057 -0.00050 0.43176 D27 2.53124 0.00004 0.00001 -0.00063 -0.00062 2.53062 D28 1.50521 -0.00004 0.00030 -0.00022 0.00008 1.50529 D29 -2.67501 0.00002 0.00035 0.00073 0.00108 -2.67393 D30 -0.57603 0.00002 0.00030 0.00067 0.00097 -0.57507 D31 -0.01771 -0.00001 -0.00004 -0.00011 -0.00015 -0.01786 D32 -3.13613 0.00004 -0.00002 0.00176 0.00173 -3.13439 D33 3.10241 -0.00003 -0.00008 -0.00170 -0.00177 3.10064 D34 -0.01600 0.00002 -0.00006 0.00017 0.00011 -0.01590 D35 0.02266 0.00004 0.00002 0.00177 0.00178 0.02444 D36 -3.10872 0.00004 -0.00005 0.00117 0.00112 -3.10759 D37 3.14107 -0.00001 0.00000 -0.00010 -0.00010 3.14098 D38 0.00970 -0.00001 -0.00007 -0.00069 -0.00076 0.00894 D39 1.27519 -0.00045 -0.00011 -0.01382 -0.01393 1.26126 D40 -2.87046 -0.00025 -0.00016 -0.01349 -0.01366 -2.88412 D41 -0.81904 0.00001 -0.00011 -0.00988 -0.00998 -0.82902 D42 -1.01820 0.00006 0.00025 -0.01103 -0.01078 -1.02898 D43 1.09050 -0.00008 0.00024 -0.01307 -0.01283 1.07767 D44 -3.10602 0.00009 0.00025 -0.01081 -0.01056 -3.11658 D45 -3.08750 -0.00015 0.00037 -0.01226 -0.01189 -3.09939 D46 -0.97879 -0.00029 0.00036 -0.01429 -0.01394 -0.99273 D47 1.10787 -0.00012 0.00036 -0.01203 -0.01167 1.09620 D48 1.06623 -0.00006 0.00027 -0.01058 -0.01031 1.05592 D49 -3.10825 -0.00019 0.00026 -0.01262 -0.01236 -3.12061 D50 -1.02159 -0.00003 0.00026 -0.01036 -0.01009 -1.03168 D51 1.02955 0.00025 0.00005 0.00273 0.00278 1.03233 D52 3.13375 0.00028 0.00004 0.00318 0.00322 3.13697 D53 -1.05837 0.00024 0.00004 0.00259 0.00263 -1.05574 D54 -3.13171 -0.00002 -0.00010 0.00069 0.00059 -3.13112 D55 -1.02751 0.00001 -0.00011 0.00114 0.00103 -1.02648 D56 1.06355 -0.00004 -0.00011 0.00055 0.00044 1.06399 D57 -1.00617 -0.00025 -0.00001 -0.00327 -0.00328 -1.00945 D58 1.09803 -0.00021 -0.00003 -0.00281 -0.00284 1.09519 D59 -3.09409 -0.00026 -0.00003 -0.00340 -0.00343 -3.09752 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.084034 0.001800 NO RMS Displacement 0.015161 0.001200 NO Predicted change in Energy=-6.741233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015454 -0.048075 0.019645 2 6 0 -0.010013 -0.014208 1.523743 3 6 0 1.193818 -0.006916 2.233787 4 6 0 1.223652 0.089114 3.627881 5 6 0 0.011482 0.125068 4.310880 6 6 0 -1.194368 0.085970 3.629503 7 6 0 -1.199111 0.031274 2.243762 8 1 0 -2.139439 0.032399 1.704212 9 1 0 -2.128689 0.121498 4.175343 10 1 0 0.021154 0.206284 5.392187 11 6 0 2.525034 0.197682 4.377797 12 1 0 2.867839 -0.776068 4.736584 13 1 0 3.305183 0.616652 3.742487 14 1 0 2.402570 0.840681 5.249524 15 8 0 2.373368 -0.010648 1.523437 16 6 0 3.124177 -1.234063 1.569980 17 6 0 2.446731 -2.317752 0.749805 18 1 0 1.437070 -2.510075 1.117091 19 1 0 2.392130 -2.016244 -0.298170 20 1 0 3.015618 -3.247003 0.816073 21 6 0 4.507654 -0.895790 1.055423 22 1 0 4.968027 -0.123662 1.672341 23 1 0 5.144463 -1.781425 1.064777 24 1 0 4.440010 -0.525128 0.030990 25 1 0 3.188968 -1.562959 2.612267 26 1 0 -0.963427 0.328597 -0.363860 27 1 0 0.796851 0.553422 -0.386534 28 1 0 0.115590 -1.065733 -0.354933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504489 0.000000 3 C 2.523184 1.397650 0.000000 4 C 3.817535 2.441311 1.397716 0.000000 5 C 4.294811 2.790697 2.393669 1.391810 0.000000 6 C 3.799852 2.418048 2.767685 2.418022 1.385597 7 C 2.520722 1.390845 2.393255 2.790862 2.397355 8 H 2.712113 2.137568 3.375293 3.874803 3.380794 9 H 4.665227 3.396791 3.850349 3.396903 2.144462 10 H 5.378685 3.874848 3.375809 2.138342 1.084396 11 C 5.050541 3.823217 2.531951 1.505907 2.515490 12 H 5.576097 4.380046 3.107721 2.163588 3.025234 13 H 5.032698 4.038730 2.668872 2.150397 3.378341 14 H 5.829954 4.520269 3.357703 2.141127 2.666543 15 O 2.822988 2.383383 1.376934 2.400100 3.656057 16 C 3.696943 3.363529 2.381767 3.098024 4.364474 17 C 3.427378 3.455559 3.018602 3.946169 4.957727 18 H 3.061970 2.913550 2.751725 3.620138 4.379106 19 H 3.125885 3.619090 3.447341 4.605622 5.612134 20 H 4.478262 4.483994 3.978320 4.716682 5.710461 21 C 4.716987 4.626643 3.627692 4.286286 5.644086 22 H 5.250924 4.981460 3.817526 4.229628 5.620595 23 H 5.542701 5.468302 4.485873 5.043925 6.365484 24 H 4.480945 4.721447 3.957098 4.864142 6.192905 25 H 4.391455 3.717122 2.558347 2.761030 3.978836 26 H 1.089776 2.142325 3.393235 4.557923 4.779651 27 H 1.089320 2.149974 2.708809 4.063652 4.781839 28 H 1.092295 2.156596 2.997523 4.292352 4.816499 6 7 8 9 10 6 C 0.000000 7 C 1.386828 0.000000 8 H 2.145408 1.084127 0.000000 9 H 1.082664 2.145521 2.472760 0.000000 10 H 2.144534 3.381163 4.277799 2.471786 0.000000 11 C 3.795573 4.295469 5.378911 4.658748 2.701569 12 H 4.297704 4.837979 5.909461 5.107436 3.081954 13 H 4.532146 4.783045 5.842930 5.473528 3.697940 14 H 4.016468 4.760447 5.818282 4.712048 2.468593 15 O 4.144102 3.644617 4.516631 5.226718 4.532901 16 C 4.963259 4.554764 5.415496 6.018144 5.129582 17 C 5.227632 4.587155 5.240902 6.214396 5.814283 18 H 4.469466 3.831096 4.427223 5.384490 5.259266 19 H 5.719168 4.852913 5.361119 6.709700 6.552963 20 H 6.062019 5.527146 6.173968 7.006810 6.467830 21 C 6.332677 5.902438 6.742871 7.403366 6.336464 22 H 6.469122 6.195492 7.109251 7.529177 6.198199 23 H 7.088424 6.702001 7.533529 8.136060 6.994695 24 H 6.713341 6.083226 6.811730 7.793690 6.985964 25 H 4.792428 4.683227 5.635748 5.792934 4.570911 26 H 4.007386 2.635078 2.397428 4.690958 5.840928 27 H 4.506885 3.342896 3.642044 5.436549 5.840875 28 H 4.349499 3.112086 3.245171 5.193237 5.886964 11 12 13 14 15 11 C 0.000000 12 H 1.092901 0.000000 13 H 1.089857 1.766116 0.000000 14 H 1.090115 1.758823 1.770892 0.000000 15 O 2.865968 3.339862 2.487161 3.822216 0.000000 16 C 3.208224 3.209805 2.859668 4.285361 1.436184 17 C 4.415413 4.295175 4.278296 5.497737 2.434465 18 H 4.375823 4.260823 4.489875 5.407103 2.699797 19 H 5.175308 5.207023 4.908434 6.240115 2.709432 20 H 4.979198 4.636568 4.855470 6.061392 3.374439 21 C 4.020527 4.031658 3.309642 5.003718 2.357476 22 H 3.659368 3.771738 2.756559 4.506413 2.601384 23 H 4.664158 4.435755 4.037803 5.648497 3.320389 24 H 4.804615 4.967626 4.045579 5.766255 2.600596 25 H 2.580264 2.288022 2.457968 3.653906 2.064079 26 H 5.888107 6.474056 5.930101 6.565230 3.848529 27 H 5.080553 5.683561 4.831620 5.867367 2.539994 28 H 5.458972 5.795026 5.458276 6.346230 3.120743 16 17 18 19 20 16 C 0.000000 17 C 1.518553 0.000000 18 H 2.163248 1.091467 0.000000 19 H 2.153529 1.091852 1.777350 0.000000 20 H 2.152229 1.091573 1.767904 1.773426 0.000000 21 C 1.514334 2.522456 3.469612 2.750105 2.794935 22 H 2.154821 3.467281 4.297782 3.755000 3.781581 23 H 2.153228 2.768503 3.778680 3.080276 2.596489 24 H 2.145343 2.775493 3.759957 2.554523 3.170781 25 H 1.094866 2.142287 2.490327 3.051403 2.468272 26 H 4.784365 4.457868 4.001707 4.094186 5.478134 27 H 3.526967 3.501002 3.472144 3.025874 4.562063 28 H 3.575642 2.867440 2.449345 2.467656 3.813050 21 22 23 24 25 21 C 0.000000 22 H 1.090281 0.000000 23 H 1.090853 1.774385 0.000000 24 H 1.091527 1.770314 1.772922 0.000000 25 H 2.146580 2.473881 2.503280 3.050441 0.000000 26 H 5.783271 6.287511 6.618120 5.484696 5.447724 27 H 4.236688 4.700651 5.143884 3.822330 4.381107 28 H 4.616082 5.342610 5.274215 4.375134 4.300833 26 27 28 26 H 0.000000 27 H 1.774722 0.000000 28 H 1.763098 1.756923 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 -0.377079 -2.482279 -0.595997 2 6 0 -1.020987 -1.165462 -0.257080 3 6 0 -0.288215 0.023388 -0.312811 4 6 0 -0.881746 1.264276 -0.064764 5 6 0 -2.225719 1.290275 0.296061 6 6 0 -2.963523 0.121176 0.389502 7 6 0 -2.363489 -1.095037 0.099542 8 1 0 -2.944178 -2.009623 0.140319 9 1 0 -4.009863 0.159151 0.664987 10 1 0 -2.699560 2.247279 0.484566 11 6 0 -0.110223 2.547552 -0.225113 12 1 0 0.304577 2.891886 0.725574 13 1 0 0.714389 2.419533 -0.926123 14 1 0 -0.765758 3.334703 -0.597964 15 8 0 1.030291 -0.037551 -0.704956 16 6 0 1.998835 0.194538 0.329781 17 6 0 2.066867 -0.985165 1.283550 18 1 0 1.095200 -1.168801 1.745547 19 1 0 2.380915 -1.883197 0.747776 20 1 0 2.788192 -0.782620 2.077398 21 6 0 3.314163 0.446336 -0.377125 22 1 0 3.232655 1.304657 -1.044474 23 1 0 4.105967 0.637295 0.348507 24 1 0 3.587653 -0.428115 -0.970395 25 1 0 1.703632 1.088773 0.888288 26 1 0 -1.135598 -3.214360 -0.872257 27 1 0 0.326851 -2.371144 -1.419859 28 1 0 0.179284 -2.882600 0.254480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3981915 0.7727194 0.5604162 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 724.0775667945 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= 1.69D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 8.08D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001965 0.000820 0.000686 Ang= 0.26 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) = -503.954801187 A.U. after 10 cycles NFock= 10 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 0.000026956 -0.000034427 0.000029970 2 6 -0.000107018 0.000100956 -0.000091278 3 6 0.000535031 0.000020616 -0.000197441 4 6 0.000042872 -0.000036117 -0.000006295 5 6 0.000066201 0.000015842 0.000148398 6 6 -0.000134621 -0.000024428 0.000090022 7 6 -0.000080192 -0.000032216 -0.000128544 8 1 -0.000068810 -0.000014605 -0.000026462 9 1 -0.000079166 0.000004296 0.000036440 10 1 0.000016810 0.000002940 0.000065902 11 6 0.000050349 -0.000025503 -0.000076787 12 1 -0.000019251 -0.000068181 0.000007155 13 1 0.000034490 0.000025473 -0.000020744 14 1 -0.000005742 0.000076019 0.000013104 15 8 0.000103999 -0.000507688 0.000091165 16 6 -0.000285062 0.001066562 0.000034025 17 6 0.000109878 -0.000399465 -0.000154435 18 1 -0.000078709 0.000039677 0.000043076 19 1 -0.000018183 0.000081377 0.000029534 20 1 -0.000025808 -0.000049423 -0.000073145 21 6 -0.000017873 -0.000115112 0.000096319 22 1 0.000034939 0.000053914 -0.000021863 23 1 -0.000040974 -0.000018861 0.000028609 24 1 0.000000402 0.000029948 -0.000065413 25 1 0.000029005 -0.000145353 0.000148424 26 1 -0.000049178 0.000052448 0.000004576 27 1 0.000040470 -0.000004724 0.000003883 28 1 -0.000080814 -0.000093968 -0.000008194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066562 RMS 0.000165451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609690 RMS 0.000094411 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= -7.47D-05 DEPred=-6.74D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 2.5227D-01 1.4765D-01 Trust test= 1.11D+00 RLast= 4.92D-02 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00492 0.00592 0.00667 0.00686 0.01143 Eigenvalues --- 0.01493 0.01562 0.02033 0.02066 0.02093 Eigenvalues --- 0.02137 0.02142 0.02156 0.02171 0.04292 Eigenvalues --- 0.04649 0.05552 0.05757 0.05802 0.05856 Eigenvalues --- 0.06355 0.07171 0.07241 0.07260 0.07282 Eigenvalues --- 0.07709 0.15728 0.15994 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16102 0.17242 0.19740 0.22076 0.23344 Eigenvalues --- 0.23690 0.24823 0.24960 0.25051 0.30294 Eigenvalues --- 0.31029 0.31629 0.31957 0.33269 0.33906 Eigenvalues --- 0.34185 0.34338 0.34453 0.34498 0.34529 Eigenvalues --- 0.34554 0.34559 0.34577 0.34607 0.34672 Eigenvalues --- 0.34691 0.34810 0.35118 0.35146 0.35328 Eigenvalues --- 0.37669 0.41734 0.42725 0.45804 0.46048 Eigenvalues --- 0.46520 0.47618 0.51890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.82306692D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06177 -0.06177 Iteration 1 RMS(Cart)= 0.00765355 RMS(Int)= 0.00001944 Iteration 2 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84307 -0.00002 0.00012 -0.00002 0.00010 2.84317 R2 2.05938 0.00006 0.00004 0.00012 0.00016 2.05953 R3 2.05852 0.00003 0.00004 0.00005 0.00009 2.05861 R4 2.06414 0.00008 0.00002 0.00023 0.00025 2.06439 R5 2.64118 0.00029 0.00030 0.00062 0.00093 2.64210 R6 2.62832 0.00017 0.00025 0.00025 0.00050 2.62882 R7 2.64130 0.00004 0.00035 0.00005 0.00041 2.64171 R8 2.60203 -0.00024 0.00001 -0.00086 -0.00085 2.60118 R9 2.63014 0.00017 0.00026 0.00027 0.00052 2.63066 R10 2.84575 0.00000 0.00010 0.00006 0.00016 2.84591 R11 2.61840 0.00022 0.00027 0.00035 0.00062 2.61902 R12 2.04921 0.00006 0.00009 0.00014 0.00023 2.04944 R13 2.62073 0.00021 0.00027 0.00036 0.00063 2.62136 R14 2.04594 0.00009 0.00010 0.00021 0.00031 2.04625 R15 2.04870 0.00008 0.00009 0.00017 0.00026 2.04897 R16 2.06528 0.00006 0.00004 0.00016 0.00020 2.06548 R17 2.05953 0.00004 0.00001 0.00005 0.00006 2.05959 R18 2.06002 0.00006 0.00005 0.00012 0.00017 2.06019 R19 2.71399 -0.00061 -0.00017 -0.00238 -0.00256 2.71144 R20 2.86965 0.00032 0.00002 0.00118 0.00120 2.87085 R21 2.86168 -0.00005 0.00005 -0.00008 -0.00003 2.86165 R22 2.06900 0.00019 0.00007 0.00060 0.00066 2.06966 R23 2.06257 0.00008 0.00004 0.00023 0.00027 2.06285 R24 2.06330 0.00000 0.00002 -0.00001 0.00001 2.06331 R25 2.06277 0.00002 0.00004 0.00002 0.00006 2.06284 R26 2.06033 0.00004 0.00003 0.00012 0.00015 2.06048 R27 2.06141 -0.00001 0.00002 -0.00008 -0.00006 2.06135 R28 2.06269 0.00007 0.00003 0.00019 0.00023 2.06291 A1 1.92536 -0.00004 -0.00001 -0.00030 -0.00030 1.92506 A2 1.93655 -0.00001 0.00002 0.00004 0.00006 1.93660 A3 1.94269 -0.00001 0.00006 -0.00006 0.00000 1.94269 A4 1.90349 0.00002 -0.00003 0.00014 0.00011 1.90361 A5 1.88147 0.00000 -0.00004 -0.00018 -0.00022 1.88126 A6 1.87247 0.00004 -0.00002 0.00037 0.00036 1.87282 A7 2.10729 0.00007 0.00003 0.00025 0.00027 2.10757 A8 2.11203 -0.00010 -0.00005 -0.00043 -0.00048 2.11155 A9 2.06374 0.00003 0.00001 0.00021 0.00022 2.06396 A10 2.12404 -0.00009 -0.00005 -0.00051 -0.00056 2.12348 A11 2.06662 0.00030 -0.00007 0.00123 0.00117 2.06778 A12 2.09031 -0.00021 0.00013 -0.00077 -0.00064 2.08967 A13 2.06308 0.00011 0.00003 0.00051 0.00053 2.06361 A14 2.11775 -0.00014 0.00008 -0.00053 -0.00045 2.11730 A15 2.10181 0.00003 -0.00011 0.00003 -0.00007 2.10174 A16 2.11286 -0.00002 -0.00001 -0.00012 -0.00012 2.11273 A17 2.07544 0.00000 0.00001 -0.00001 0.00000 2.07545 A18 2.09466 0.00002 -0.00001 0.00013 0.00012 2.09479 A19 2.08916 -0.00004 0.00000 -0.00014 -0.00014 2.08902 A20 2.09692 0.00004 0.00001 0.00020 0.00020 2.09712 A21 2.09683 0.00000 -0.00001 -0.00005 -0.00006 2.09678 A22 2.11256 0.00001 0.00002 0.00007 0.00009 2.11264 A23 2.07595 0.00000 -0.00001 -0.00001 -0.00002 2.07593 A24 2.09465 -0.00001 -0.00001 -0.00005 -0.00006 2.09458 A25 1.95014 -0.00006 -0.00006 -0.00050 -0.00056 1.94958 A26 1.93482 0.00002 0.00008 0.00026 0.00035 1.93516 A27 1.92161 -0.00002 0.00002 -0.00012 -0.00010 1.92151 A28 1.88531 0.00003 0.00004 0.00026 0.00030 1.88561 A29 1.87366 0.00004 -0.00002 0.00026 0.00024 1.87390 A30 1.89633 -0.00001 -0.00006 -0.00015 -0.00021 1.89612 A31 2.01909 -0.00006 -0.00018 0.00036 0.00018 2.01927 A32 1.93605 0.00000 -0.00020 -0.00006 -0.00026 1.93579 A33 1.85075 0.00006 0.00015 0.00084 0.00098 1.85173 A34 1.89408 0.00002 0.00024 0.00103 0.00127 1.89535 A35 1.96433 -0.00007 0.00004 -0.00061 -0.00057 1.96376 A36 1.90307 0.00001 -0.00022 -0.00046 -0.00068 1.90238 A37 1.91401 -0.00002 0.00003 -0.00066 -0.00063 1.91337 A38 1.93550 -0.00008 -0.00014 -0.00073 -0.00087 1.93463 A39 1.92159 -0.00013 -0.00001 -0.00119 -0.00120 1.92039 A40 1.92008 0.00017 0.00010 0.00164 0.00174 1.92182 A41 1.90221 0.00004 -0.00002 -0.00036 -0.00039 1.90182 A42 1.88775 0.00000 0.00001 0.00044 0.00045 1.88820 A43 1.89590 0.00000 0.00007 0.00024 0.00031 1.89621 A44 1.93018 0.00006 0.00008 0.00050 0.00058 1.93075 A45 1.92736 -0.00009 -0.00004 -0.00062 -0.00066 1.92669 A46 1.91574 0.00002 -0.00002 0.00010 0.00008 1.91582 A47 1.90034 0.00001 0.00000 0.00013 0.00013 1.90047 A48 1.89308 -0.00004 -0.00002 -0.00026 -0.00028 1.89280 A49 1.89644 0.00003 0.00000 0.00016 0.00016 1.89660 D1 -2.76236 0.00003 0.00047 0.00716 0.00763 -2.75472 D2 0.36192 0.00005 0.00018 0.00875 0.00893 0.37085 D3 -0.65090 0.00002 0.00045 0.00717 0.00761 -0.64328 D4 2.47338 0.00005 0.00016 0.00875 0.00891 2.48229 D5 1.43300 0.00006 0.00048 0.00762 0.00810 1.44110 D6 -1.72590 0.00008 0.00019 0.00920 0.00940 -1.71650 D7 3.08707 0.00003 -0.00024 0.00210 0.00186 3.08893 D8 0.01719 0.00005 -0.00037 0.00275 0.00238 0.01957 D9 -0.03768 0.00001 0.00004 0.00057 0.00061 -0.03707 D10 -3.10756 0.00003 -0.00009 0.00121 0.00113 -3.10644 D11 -3.12184 -0.00003 0.00016 -0.00184 -0.00169 -3.12352 D12 0.01030 -0.00001 0.00020 -0.00097 -0.00077 0.00953 D13 0.00287 -0.00001 -0.00012 -0.00030 -0.00042 0.00245 D14 3.13500 0.00001 -0.00008 0.00058 0.00050 3.13550 D15 0.04395 -0.00001 0.00006 -0.00056 -0.00050 0.04344 D16 -3.06251 -0.00002 0.00015 -0.00083 -0.00067 -3.06318 D17 3.11288 -0.00001 0.00018 -0.00114 -0.00096 3.11192 D18 0.00642 -0.00002 0.00027 -0.00140 -0.00113 0.00530 D19 -1.89978 -0.00007 -0.00035 -0.00228 -0.00262 -1.90241 D20 1.31209 -0.00005 -0.00046 -0.00165 -0.00211 1.30997 D21 -0.01564 0.00001 -0.00007 0.00029 0.00022 -0.01542 D22 -3.13439 0.00000 0.00003 -0.00008 -0.00005 -3.13444 D23 3.09115 0.00001 -0.00017 0.00054 0.00038 3.09153 D24 -0.02760 0.00000 -0.00007 0.00017 0.00011 -0.02749 D25 -1.67221 -0.00001 -0.00009 -0.00294 -0.00304 -1.67525 D26 0.43176 0.00000 -0.00003 -0.00277 -0.00280 0.42896 D27 2.53062 -0.00002 -0.00004 -0.00287 -0.00291 2.52771 D28 1.50529 -0.00002 0.00000 -0.00322 -0.00322 1.50207 D29 -2.67393 -0.00001 0.00007 -0.00305 -0.00298 -2.67691 D30 -0.57507 -0.00002 0.00006 -0.00315 -0.00309 -0.57816 D31 -0.01786 0.00000 -0.00001 -0.00006 -0.00007 -0.01793 D32 -3.13439 -0.00001 0.00011 -0.00026 -0.00015 -3.13455 D33 3.10064 0.00001 -0.00011 0.00031 0.00020 3.10084 D34 -0.01590 0.00000 0.00001 0.00011 0.00012 -0.01578 D35 0.02444 0.00000 0.00011 0.00006 0.00017 0.02461 D36 -3.10759 -0.00001 0.00007 -0.00083 -0.00076 -3.10835 D37 3.14098 0.00000 -0.00001 0.00026 0.00025 3.14123 D38 0.00894 -0.00001 -0.00005 -0.00063 -0.00067 0.00827 D39 1.26126 0.00011 -0.00086 0.00985 0.00899 1.27025 D40 -2.88412 0.00006 -0.00084 0.00961 0.00877 -2.87536 D41 -0.82902 0.00008 -0.00062 0.00981 0.00919 -0.81983 D42 -1.02898 0.00003 -0.00067 -0.00253 -0.00319 -1.03218 D43 1.07767 -0.00005 -0.00079 -0.00425 -0.00504 1.07263 D44 -3.11658 -0.00002 -0.00065 -0.00367 -0.00432 -3.12091 D45 -3.09939 0.00000 -0.00073 -0.00315 -0.00388 -3.10327 D46 -0.99273 -0.00008 -0.00086 -0.00487 -0.00573 -0.99846 D47 1.09620 -0.00006 -0.00072 -0.00429 -0.00501 1.09118 D48 1.05592 0.00006 -0.00064 -0.00158 -0.00222 1.05370 D49 -3.12061 -0.00001 -0.00076 -0.00331 -0.00407 -3.12468 D50 -1.03168 0.00001 -0.00062 -0.00273 -0.00335 -1.03503 D51 1.03233 0.00001 0.00017 -0.00108 -0.00091 1.03142 D52 3.13697 0.00001 0.00020 -0.00100 -0.00080 3.13617 D53 -1.05574 0.00000 0.00016 -0.00113 -0.00097 -1.05671 D54 -3.13112 0.00001 0.00004 -0.00095 -0.00092 -3.13204 D55 -1.02648 0.00001 0.00006 -0.00087 -0.00081 -1.02729 D56 1.06399 0.00000 0.00003 -0.00101 -0.00098 1.06301 D57 -1.00945 -0.00004 -0.00020 -0.00242 -0.00262 -1.01207 D58 1.09519 -0.00004 -0.00018 -0.00234 -0.00251 1.09267 D59 -3.09752 -0.00004 -0.00021 -0.00247 -0.00268 -3.10021 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.032358 0.001800 NO RMS Displacement 0.007654 0.001200 NO Predicted change in Energy=-5.756417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021726 -0.052038 0.019794 2 6 0 -0.012981 -0.014574 1.523846 3 6 0 1.192619 -0.007796 2.231857 4 6 0 1.224393 0.089362 3.626047 5 6 0 0.013284 0.127587 4.311364 6 6 0 -1.194065 0.089330 3.631928 7 6 0 -1.201053 0.033292 2.245915 8 1 0 -2.142395 0.034357 1.707858 9 1 0 -2.127659 0.126470 4.179229 10 1 0 0.025041 0.209651 5.392709 11 6 0 2.527316 0.196545 4.373655 12 1 0 2.867219 -0.777358 4.735098 13 1 0 3.307987 0.611113 3.736051 14 1 0 2.408002 0.842907 5.243443 15 8 0 2.371269 -0.012509 1.520888 16 6 0 3.122482 -1.233992 1.569853 17 6 0 2.451395 -2.316860 0.742223 18 1 0 1.440595 -2.512643 1.104941 19 1 0 2.399611 -2.009627 -0.304237 20 1 0 3.021878 -3.245379 0.805514 21 6 0 4.509369 -0.894456 1.065449 22 1 0 4.965473 -0.122631 1.686047 23 1 0 5.145991 -1.780136 1.078622 24 1 0 4.448862 -0.522848 0.040784 25 1 0 3.181095 -1.566430 2.611750 26 1 0 -0.967021 0.332756 -0.362490 27 1 0 0.795440 0.540774 -0.389521 28 1 0 0.098467 -1.071977 -0.352597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504543 0.000000 3 C 2.523849 1.398140 0.000000 4 C 3.818097 2.441546 1.397932 0.000000 5 C 4.295469 2.791264 2.394474 1.392087 0.000000 6 C 3.800247 2.418629 2.768735 2.418465 1.385925 7 C 2.520656 1.391111 2.394065 2.791181 2.397829 8 H 2.711874 2.137910 3.376192 3.875273 3.381403 9 H 4.665588 3.397472 3.851561 3.397593 2.145017 10 H 5.379487 3.875542 3.376611 2.138694 1.084519 11 C 5.051288 3.823493 2.531891 1.505993 2.515749 12 H 5.577292 4.380586 3.108493 2.163348 3.023809 13 H 5.033619 4.039080 2.668414 2.150741 3.379327 14 H 5.830180 4.520158 3.357156 2.141198 2.667420 15 O 2.825114 2.384253 1.376487 2.399457 3.656019 16 C 3.699424 3.364554 2.380373 3.095470 4.363128 17 C 3.430401 3.461878 3.022466 3.951187 4.965729 18 H 3.061128 2.920395 2.757841 3.629483 4.391944 19 H 3.130499 3.625289 3.449048 4.608039 5.618363 20 H 4.480882 4.490486 3.982787 4.723014 5.720098 21 C 4.725874 4.629899 3.625949 4.279676 5.638733 22 H 5.258663 4.982268 3.813860 4.219505 5.610621 23 H 5.550923 5.470871 4.483336 5.036202 6.358830 24 H 4.495360 4.729256 3.958435 4.860670 6.191549 25 H 4.389725 3.714016 2.554936 2.756652 3.974092 26 H 1.089858 2.142217 3.392736 4.557408 4.779959 27 H 1.089369 2.150100 2.707454 4.063565 4.783389 28 H 1.092427 2.156747 3.001509 4.294884 4.816507 6 7 8 9 10 6 C 0.000000 7 C 1.387163 0.000000 8 H 2.145787 1.084266 0.000000 9 H 1.082827 2.145923 2.473131 0.000000 10 H 2.145005 3.381822 4.278626 2.472563 0.000000 11 C 3.796094 4.295889 5.379497 4.659560 2.701855 12 H 4.296762 4.837770 5.909255 5.106339 3.079710 13 H 4.533384 4.783913 5.844047 5.475174 3.699111 14 H 4.017430 4.760874 5.818954 4.713602 2.470181 15 O 4.144692 3.645441 4.517778 5.227470 4.532674 16 C 4.963457 4.555877 5.417258 6.018610 5.127618 17 C 5.237321 4.596159 5.250103 6.224999 5.822153 18 H 4.483008 3.842122 4.437176 5.398944 5.272535 19 H 5.728309 4.862260 5.371798 6.720160 6.558885 20 H 6.073144 5.536929 6.183899 7.019192 6.477702 21 C 6.331177 5.904501 6.746951 7.401895 6.328777 22 H 6.463071 6.193852 7.109635 7.522667 6.185274 23 H 7.085944 6.703437 7.537168 8.133566 6.985323 24 H 6.716674 6.090438 6.821605 7.797370 6.982110 25 H 4.787937 4.679334 5.631971 5.788417 4.566057 26 H 4.008265 2.635949 2.399351 4.692211 5.841375 27 H 4.509322 3.345003 3.645042 5.439635 5.842717 28 H 4.346921 3.108478 3.238968 5.189351 5.886978 11 12 13 14 15 11 C 0.000000 12 H 1.093006 0.000000 13 H 1.089887 1.766415 0.000000 14 H 1.090207 1.759135 1.770856 0.000000 15 O 2.864670 3.340974 2.484611 3.819751 0.000000 16 C 3.203429 3.208184 2.851532 4.280099 1.434830 17 C 4.417042 4.299537 4.274316 5.499726 2.433674 18 H 4.382368 4.269017 4.490851 5.415052 2.699970 19 H 5.173603 5.208842 4.900750 6.238090 2.705617 20 H 4.982275 4.642917 4.852055 6.065158 3.374389 21 C 4.007872 4.022025 3.292745 4.988968 2.357271 22 H 3.642762 3.758730 2.736449 4.486422 2.601788 23 H 4.649943 4.423594 4.019734 5.632289 3.319517 24 H 4.794126 4.960137 4.030194 5.753091 2.601451 25 H 2.576784 2.286867 2.453945 3.650806 2.064090 26 H 5.887276 6.474501 5.928846 6.563346 3.848442 27 H 5.079935 5.682558 4.830961 5.867020 2.537523 28 H 5.463142 5.799779 5.463594 6.349519 3.130183 16 17 18 19 20 16 C 0.000000 17 C 1.519188 0.000000 18 H 2.163293 1.091611 0.000000 19 H 2.153222 1.091857 1.777223 0.000000 20 H 2.154070 1.091606 1.768337 1.773653 0.000000 21 C 1.514320 2.522491 3.469505 2.751495 2.794107 22 H 2.155282 3.467857 4.298210 3.755746 3.782124 23 H 2.152713 2.768047 3.777198 3.083434 2.594876 24 H 2.145476 2.774954 3.760504 2.555187 3.167534 25 H 1.095217 2.142600 2.489002 3.051249 2.471176 26 H 4.786720 4.463903 4.005779 4.101752 5.484396 27 H 3.521941 3.491290 3.460202 3.014164 4.551933 28 H 3.587022 2.878305 2.449744 2.485315 3.822464 21 22 23 24 25 21 C 0.000000 22 H 1.090361 0.000000 23 H 1.090821 1.774508 0.000000 24 H 1.091647 1.770297 1.773096 0.000000 25 H 2.146370 2.474972 2.501393 3.050601 0.000000 26 H 5.791020 6.292724 6.626465 5.497862 5.446089 27 H 4.239115 4.705025 5.144839 3.829354 4.374848 28 H 4.636639 5.361443 5.294089 4.402525 4.305164 26 27 28 26 H 0.000000 27 H 1.774901 0.000000 28 H 1.763133 1.757299 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 -0.385961 -2.484048 -0.593257 2 6 0 -1.025489 -1.164447 -0.256647 3 6 0 -0.288137 0.022166 -0.311956 4 6 0 -0.878022 1.264991 -0.063689 5 6 0 -2.222432 1.295806 0.296200 6 6 0 -2.964578 0.129007 0.388858 7 6 0 -2.368298 -1.089437 0.098916 8 1 0 -2.952056 -2.002232 0.139729 9 1 0 -4.011124 0.170369 0.663715 10 1 0 -2.692933 2.254578 0.484787 11 6 0 -0.101653 2.545604 -0.222740 12 1 0 0.310745 2.889161 0.729393 13 1 0 0.724958 2.414508 -0.920866 14 1 0 -0.753439 3.334537 -0.598654 15 8 0 1.029783 -0.041781 -0.704020 16 6 0 1.998143 0.190112 0.329054 17 6 0 2.073089 -0.994068 1.277754 18 1 0 1.103301 -1.181457 1.742522 19 1 0 2.385419 -1.888677 0.735281 20 1 0 2.797682 -0.795344 2.069637 21 6 0 3.311769 0.450950 -0.377709 22 1 0 3.226211 1.311247 -1.042131 23 1 0 4.102584 0.643010 0.348663 24 1 0 3.589348 -0.420078 -0.974326 25 1 0 1.700682 1.080558 0.893077 26 1 0 -1.146411 -3.211089 -0.877719 27 1 0 0.325610 -2.374919 -1.410865 28 1 0 0.160578 -2.889739 0.261207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3981477 0.7726489 0.5599541 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 724.0084590952 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= 1.70D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 8.09D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000360 -0.000300 0.000945 Ang= -0.12 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) = -503.954808661 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 0.000042832 0.000002201 0.000011527 2 6 0.000069700 0.000004629 0.000098139 3 6 -0.000167528 0.000112608 0.000079405 4 6 -0.000106407 0.000010515 -0.000020568 5 6 0.000048127 -0.000029277 -0.000089426 6 6 0.000048157 0.000008645 -0.000051327 7 6 0.000098674 -0.000092465 0.000087741 8 1 0.000018983 0.000009828 0.000009333 9 1 0.000034293 0.000003919 -0.000015228 10 1 0.000008921 0.000003865 -0.000019733 11 6 -0.000017072 -0.000014857 0.000018067 12 1 -0.000000511 0.000020294 0.000006290 13 1 -0.000010770 0.000018436 0.000009618 14 1 0.000006570 0.000018932 -0.000015444 15 8 -0.000061812 -0.000100183 -0.000095075 16 6 0.000106202 0.000124738 0.000107379 17 6 -0.000035504 -0.000076784 -0.000052618 18 1 0.000004455 0.000024616 0.000011258 19 1 -0.000040365 0.000040465 -0.000005234 20 1 -0.000014292 0.000036618 -0.000005948 21 6 0.000012741 -0.000059053 -0.000010530 22 1 -0.000001714 0.000007259 -0.000016267 23 1 0.000012436 -0.000001150 -0.000003456 24 1 0.000008234 -0.000005446 -0.000010487 25 1 -0.000016904 -0.000014256 -0.000050284 26 1 0.000010806 0.000047328 -0.000008159 27 1 -0.000005573 -0.000033783 0.000008370 28 1 -0.000052680 -0.000067642 0.000022654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167528 RMS 0.000050981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206845 RMS 0.000051626 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= -7.47D-06 DEPred=-5.76D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 2.5227D-01 9.3338D-02 Trust test= 1.30D+00 RLast= 3.11D-02 DXMaxT set to 1.50D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00328 0.00582 0.00599 0.00685 0.01220 Eigenvalues --- 0.01492 0.01580 0.02035 0.02081 0.02092 Eigenvalues --- 0.02141 0.02147 0.02161 0.02173 0.04279 Eigenvalues --- 0.04701 0.05552 0.05757 0.05793 0.05855 Eigenvalues --- 0.06218 0.07164 0.07236 0.07243 0.07288 Eigenvalues --- 0.07690 0.15434 0.15993 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16048 Eigenvalues --- 0.16101 0.17109 0.19747 0.22078 0.23398 Eigenvalues --- 0.23737 0.24895 0.24968 0.25087 0.30327 Eigenvalues --- 0.31099 0.31703 0.32024 0.33679 0.34138 Eigenvalues --- 0.34337 0.34348 0.34473 0.34527 0.34540 Eigenvalues --- 0.34555 0.34578 0.34580 0.34606 0.34678 Eigenvalues --- 0.34689 0.35036 0.35144 0.35277 0.35825 Eigenvalues --- 0.38563 0.41761 0.43098 0.45897 0.46515 Eigenvalues --- 0.47359 0.50414 0.56872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.17147409D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20067 -0.17982 -0.02084 Iteration 1 RMS(Cart)= 0.00456063 RMS(Int)= 0.00001826 Iteration 2 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84317 -0.00002 0.00006 0.00002 0.00009 2.84326 R2 2.05953 0.00001 0.00005 0.00003 0.00007 2.05961 R3 2.05861 -0.00002 0.00003 -0.00007 -0.00003 2.05858 R4 2.06439 0.00005 0.00006 0.00012 0.00017 2.06456 R5 2.64210 -0.00021 0.00029 -0.00025 0.00004 2.64214 R6 2.62882 -0.00013 0.00019 -0.00027 -0.00009 2.62873 R7 2.64171 -0.00004 0.00020 -0.00014 0.00006 2.64177 R8 2.60118 0.00005 -0.00017 -0.00023 -0.00040 2.60078 R9 2.63066 -0.00014 0.00019 -0.00031 -0.00012 2.63054 R10 2.84591 -0.00002 0.00007 -0.00002 0.00004 2.84596 R11 2.61902 -0.00010 0.00021 -0.00021 0.00001 2.61903 R12 2.04944 -0.00002 0.00008 -0.00006 0.00002 2.04946 R13 2.62136 -0.00014 0.00022 -0.00027 -0.00005 2.62131 R14 2.04625 -0.00004 0.00010 -0.00008 0.00001 2.04626 R15 2.04897 -0.00002 0.00008 -0.00004 0.00004 2.04900 R16 2.06548 -0.00001 0.00005 0.00000 0.00005 2.06553 R17 2.05959 -0.00001 0.00001 -0.00008 -0.00007 2.05952 R18 2.06019 0.00000 0.00005 0.00000 0.00005 2.06024 R19 2.71144 -0.00004 -0.00057 -0.00093 -0.00150 2.70993 R20 2.87085 0.00004 0.00025 0.00040 0.00064 2.87149 R21 2.86165 0.00003 0.00001 0.00017 0.00018 2.86183 R22 2.06966 -0.00004 0.00016 0.00007 0.00023 2.06989 R23 2.06285 -0.00001 0.00007 -0.00001 0.00006 2.06290 R24 2.06331 0.00002 0.00001 0.00006 0.00007 2.06338 R25 2.06284 -0.00004 0.00003 -0.00014 -0.00012 2.06272 R26 2.06048 0.00000 0.00004 0.00001 0.00005 2.06054 R27 2.06135 0.00001 -0.00001 -0.00001 -0.00001 2.06134 R28 2.06291 0.00000 0.00006 0.00004 0.00010 2.06301 A1 1.92506 0.00002 -0.00006 0.00002 -0.00005 1.92501 A2 1.93660 0.00000 0.00002 0.00008 0.00010 1.93670 A3 1.94269 -0.00005 0.00002 -0.00022 -0.00020 1.94249 A4 1.90361 -0.00001 0.00001 -0.00011 -0.00009 1.90351 A5 1.88126 0.00001 -0.00006 -0.00006 -0.00012 1.88114 A6 1.87282 0.00003 0.00007 0.00030 0.00037 1.87319 A7 2.10757 -0.00004 0.00006 0.00015 0.00021 2.10778 A8 2.11155 0.00003 -0.00011 -0.00016 -0.00027 2.11128 A9 2.06396 0.00001 0.00005 0.00002 0.00007 2.06403 A10 2.12348 0.00000 -0.00013 -0.00011 -0.00024 2.12324 A11 2.06778 -0.00018 0.00021 -0.00002 0.00019 2.06798 A12 2.08967 0.00018 -0.00009 0.00019 0.00010 2.08977 A13 2.06361 -0.00002 0.00012 0.00011 0.00023 2.06384 A14 2.11730 0.00010 -0.00006 0.00008 0.00002 2.11732 A15 2.10174 -0.00007 -0.00005 -0.00019 -0.00024 2.10150 A16 2.11273 0.00001 -0.00003 -0.00004 -0.00006 2.11267 A17 2.07545 -0.00001 0.00001 -0.00002 -0.00001 2.07543 A18 2.09479 0.00000 0.00002 0.00005 0.00007 2.09486 A19 2.08902 -0.00001 -0.00003 -0.00004 -0.00007 2.08895 A20 2.09712 0.00001 0.00004 0.00008 0.00012 2.09725 A21 2.09678 0.00000 -0.00001 -0.00004 -0.00005 2.09672 A22 2.11264 0.00001 0.00002 0.00008 0.00010 2.11275 A23 2.07593 -0.00001 -0.00001 -0.00009 -0.00010 2.07583 A24 2.09458 0.00000 -0.00002 0.00001 -0.00001 2.09458 A25 1.94958 0.00001 -0.00013 -0.00007 -0.00021 1.94937 A26 1.93516 0.00000 0.00010 0.00008 0.00018 1.93534 A27 1.92151 -0.00001 -0.00001 -0.00007 -0.00009 1.92142 A28 1.88561 0.00001 0.00007 0.00017 0.00025 1.88585 A29 1.87390 0.00000 0.00004 0.00009 0.00013 1.87402 A30 1.89612 -0.00001 -0.00006 -0.00019 -0.00025 1.89586 A31 2.01927 0.00002 -0.00002 0.00036 0.00033 2.01961 A32 1.93579 -0.00018 -0.00012 -0.00116 -0.00128 1.93451 A33 1.85173 0.00013 0.00025 0.00112 0.00137 1.85310 A34 1.89535 0.00003 0.00034 0.00058 0.00091 1.89626 A35 1.96376 0.00001 -0.00010 -0.00022 -0.00032 1.96344 A36 1.90238 0.00003 -0.00021 -0.00029 -0.00050 1.90188 A37 1.91337 -0.00003 -0.00012 0.00003 -0.00009 1.91329 A38 1.93463 -0.00004 -0.00022 -0.00059 -0.00081 1.93382 A39 1.92039 -0.00003 -0.00024 -0.00046 -0.00071 1.91968 A40 1.92182 0.00002 0.00038 0.00060 0.00098 1.92280 A41 1.90182 0.00001 -0.00009 -0.00022 -0.00031 1.90151 A42 1.88820 0.00002 0.00009 0.00027 0.00036 1.88856 A43 1.89621 0.00002 0.00008 0.00043 0.00051 1.89672 A44 1.93075 0.00000 0.00014 0.00015 0.00029 1.93104 A45 1.92669 0.00001 -0.00015 -0.00006 -0.00021 1.92648 A46 1.91582 0.00002 0.00001 0.00010 0.00010 1.91592 A47 1.90047 -0.00001 0.00003 -0.00001 0.00002 1.90049 A48 1.89280 -0.00001 -0.00006 -0.00013 -0.00020 1.89260 A49 1.89660 -0.00001 0.00003 -0.00004 -0.00001 1.89660 D1 -2.75472 0.00003 0.00169 0.00959 0.01128 -2.74345 D2 0.37085 0.00005 0.00185 0.00995 0.01180 0.38266 D3 -0.64328 0.00003 0.00168 0.00951 0.01119 -0.63209 D4 2.48229 0.00005 0.00184 0.00988 0.01172 2.49401 D5 1.44110 0.00004 0.00179 0.00980 0.01159 1.45269 D6 -1.71650 0.00006 0.00195 0.01016 0.01211 -1.70439 D7 3.08893 0.00003 0.00029 0.00091 0.00120 3.09014 D8 0.01957 0.00000 0.00035 0.00010 0.00045 0.02002 D9 -0.03707 0.00001 0.00014 0.00056 0.00069 -0.03638 D10 -3.10644 -0.00002 0.00020 -0.00025 -0.00006 -3.10649 D11 -3.12352 -0.00003 -0.00028 -0.00068 -0.00096 -3.12448 D12 0.00953 -0.00003 -0.00009 -0.00081 -0.00090 0.00863 D13 0.00245 -0.00001 -0.00013 -0.00032 -0.00044 0.00200 D14 3.13550 -0.00001 0.00007 -0.00046 -0.00038 3.13511 D15 0.04344 0.00000 -0.00008 -0.00025 -0.00033 0.04311 D16 -3.06318 0.00001 -0.00008 -0.00051 -0.00059 -3.06378 D17 3.11192 0.00001 -0.00013 0.00056 0.00043 3.11235 D18 0.00530 0.00002 -0.00013 0.00030 0.00017 0.00547 D19 -1.90241 0.00016 -0.00064 0.00193 0.00129 -1.90112 D20 1.30997 0.00014 -0.00058 0.00115 0.00057 1.31054 D21 -0.01542 -0.00001 0.00002 -0.00031 -0.00029 -0.01571 D22 -3.13444 0.00000 0.00000 0.00002 0.00001 -3.13442 D23 3.09153 -0.00002 0.00002 -0.00004 -0.00002 3.09151 D24 -0.02749 -0.00001 0.00000 0.00028 0.00028 -0.02721 D25 -1.67525 -0.00002 -0.00064 -0.00107 -0.00171 -1.67696 D26 0.42896 0.00001 -0.00057 -0.00085 -0.00142 0.42754 D27 2.52771 -0.00002 -0.00060 -0.00108 -0.00168 2.52603 D28 1.50207 0.00000 -0.00064 -0.00134 -0.00199 1.50008 D29 -2.67691 0.00002 -0.00058 -0.00112 -0.00169 -2.67860 D30 -0.57816 0.00000 -0.00060 -0.00135 -0.00195 -0.58011 D31 -0.01793 0.00001 -0.00002 0.00054 0.00052 -0.01741 D32 -3.13455 0.00001 0.00001 0.00044 0.00045 -3.13410 D33 3.10084 0.00000 0.00000 0.00021 0.00021 3.10106 D34 -0.01578 0.00000 0.00003 0.00011 0.00014 -0.01564 D35 0.02461 0.00000 0.00007 -0.00022 -0.00015 0.02446 D36 -3.10835 0.00000 -0.00013 -0.00007 -0.00020 -3.10856 D37 3.14123 0.00000 0.00005 -0.00012 -0.00007 3.14116 D38 0.00827 0.00000 -0.00015 0.00002 -0.00013 0.00814 D39 1.27025 0.00000 0.00151 0.00106 0.00257 1.27282 D40 -2.87536 -0.00001 0.00147 0.00083 0.00230 -2.87305 D41 -0.81983 0.00004 0.00164 0.00175 0.00339 -0.81644 D42 -1.03218 0.00004 -0.00087 -0.00366 -0.00453 -1.03671 D43 1.07263 0.00001 -0.00128 -0.00462 -0.00590 1.06673 D44 -3.12091 0.00003 -0.00109 -0.00401 -0.00509 -3.12600 D45 -3.10327 -0.00002 -0.00103 -0.00416 -0.00518 -3.10845 D46 -0.99846 -0.00005 -0.00144 -0.00512 -0.00656 -1.00502 D47 1.09118 -0.00003 -0.00125 -0.00450 -0.00575 1.08543 D48 1.05370 -0.00001 -0.00066 -0.00384 -0.00451 1.04919 D49 -3.12468 -0.00004 -0.00107 -0.00481 -0.00588 -3.13056 D50 -1.03503 -0.00002 -0.00088 -0.00419 -0.00507 -1.04011 D51 1.03142 0.00007 -0.00012 -0.00040 -0.00052 1.03090 D52 3.13617 0.00007 -0.00009 -0.00035 -0.00045 3.13572 D53 -1.05671 0.00007 -0.00014 -0.00039 -0.00053 -1.05724 D54 -3.13204 -0.00006 -0.00017 -0.00121 -0.00138 -3.13342 D55 -1.02729 -0.00006 -0.00014 -0.00117 -0.00131 -1.02860 D56 1.06301 -0.00005 -0.00019 -0.00120 -0.00139 1.06163 D57 -1.01207 -0.00003 -0.00059 -0.00171 -0.00230 -1.01437 D58 1.09267 -0.00003 -0.00056 -0.00166 -0.00223 1.09044 D59 -3.10021 -0.00002 -0.00061 -0.00170 -0.00231 -3.10251 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.024761 0.001800 NO RMS Displacement 0.004560 0.001200 NO Predicted change in Energy=-2.599457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022468 -0.055456 0.020239 2 6 0 -0.012979 -0.015739 1.524274 3 6 0 1.192840 -0.007646 2.231940 4 6 0 1.224602 0.090196 3.626116 5 6 0 0.013702 0.128152 4.311688 6 6 0 -1.193760 0.089313 3.632480 7 6 0 -1.200874 0.032329 2.246532 8 1 0 -2.142294 0.032740 1.708567 9 1 0 -2.127339 0.126658 4.179802 10 1 0 0.025707 0.210755 5.392999 11 6 0 2.527509 0.198064 4.373698 12 1 0 2.866602 -0.775452 4.737016 13 1 0 3.308541 0.611159 3.735640 14 1 0 2.408364 0.846207 5.242215 15 8 0 2.371242 -0.012625 1.520970 16 6 0 3.122104 -1.233404 1.569563 17 6 0 2.451239 -2.314113 0.738313 18 1 0 1.441413 -2.512399 1.102477 19 1 0 2.396372 -2.001333 -0.306385 20 1 0 3.022856 -3.242245 0.795700 21 6 0 4.510499 -0.894965 1.068299 22 1 0 4.966288 -0.123882 1.690101 23 1 0 5.146020 -1.781413 1.082424 24 1 0 4.452689 -0.522766 0.043638 25 1 0 3.178519 -1.568678 2.610799 26 1 0 -0.963581 0.339201 -0.362421 27 1 0 0.801022 0.527671 -0.390262 28 1 0 0.086054 -1.077438 -0.350402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504589 0.000000 3 C 2.524061 1.398162 0.000000 4 C 3.818212 2.441427 1.397965 0.000000 5 C 4.295527 2.791253 2.394610 1.392023 0.000000 6 C 3.800153 2.418638 2.768894 2.418371 1.385929 7 C 2.520462 1.391065 2.394093 2.790974 2.397759 8 H 2.711437 2.137826 3.376192 3.875085 3.381370 9 H 4.665363 3.397444 3.851726 3.397559 2.145100 10 H 5.379566 3.875542 3.376713 2.138635 1.084528 11 C 5.051660 3.823482 2.531953 1.506016 2.515544 12 H 5.577912 4.380738 3.109085 2.163241 3.022655 13 H 5.034303 4.039262 2.668375 2.150860 3.379510 14 H 5.830178 4.519838 3.356831 2.141173 2.667562 15 O 2.825576 2.384226 1.376276 2.399374 3.655943 16 C 3.698148 3.363555 2.379766 3.095455 4.362940 17 C 3.425842 3.460148 3.022297 3.952815 4.967419 18 H 3.057901 2.920013 2.758851 3.631702 4.394303 19 H 3.121523 3.619235 3.444760 4.605659 5.615907 20 H 4.475597 4.489705 3.984266 4.727593 5.725099 21 C 4.727684 4.630638 3.626053 4.279029 5.638043 22 H 5.261255 4.983201 3.813923 4.218317 5.609309 23 H 5.551616 5.470659 4.482775 5.034959 6.357301 24 H 4.499550 4.731971 3.959878 4.861113 6.192298 25 H 4.387158 3.711848 2.554070 2.756905 3.973452 26 H 1.089897 2.142252 3.391337 4.556157 4.779845 27 H 1.089351 2.150196 2.704817 4.062277 4.784122 28 H 1.092520 2.156715 3.006313 4.297947 4.815990 6 7 8 9 10 6 C 0.000000 7 C 1.387137 0.000000 8 H 2.145776 1.084287 0.000000 9 H 1.082833 2.145872 2.473064 0.000000 10 H 2.145059 3.381803 4.278663 2.472757 0.000000 11 C 3.795929 4.295713 5.379342 4.659433 2.701509 12 H 4.295854 4.837291 5.908783 5.105266 3.077922 13 H 4.533617 4.784069 5.844245 5.475474 3.699211 14 H 4.017392 4.760579 5.818667 4.713711 2.470544 15 O 4.144648 3.645337 4.517661 5.227430 4.532553 16 C 4.963053 4.555053 5.416302 6.018287 5.127566 17 C 5.238194 4.595481 5.248777 6.226122 5.824454 18 H 4.484858 3.842679 4.437120 5.400976 5.275260 19 H 5.724902 4.857298 5.366281 6.717007 6.557161 20 H 6.076713 5.537837 6.183658 7.023259 6.483923 21 C 6.331066 5.904904 6.747610 7.401761 6.327638 22 H 6.462544 6.194183 7.110331 7.522030 6.183266 23 H 7.084858 6.702826 7.536759 8.132419 6.983365 24 H 6.718394 6.092918 6.824542 7.799127 6.982255 25 H 4.786396 4.677071 5.629353 5.786888 4.565878 26 H 4.009321 2.637634 2.402556 4.693751 5.841236 27 H 4.511515 3.347483 3.648720 5.442573 5.843600 28 H 4.343106 3.103519 3.230694 5.183792 5.886402 11 12 13 14 15 11 C 0.000000 12 H 1.093032 0.000000 13 H 1.089851 1.766566 0.000000 14 H 1.090232 1.759258 1.770687 0.000000 15 O 2.864763 3.342190 2.484431 3.819245 0.000000 16 C 3.204032 3.210570 2.851152 4.280489 1.434035 17 C 4.419602 4.304606 4.275062 5.502236 2.432242 18 H 4.384872 4.272940 4.491807 5.417809 2.699739 19 H 5.172787 5.211506 4.898483 6.236633 2.700892 20 H 4.988303 4.652252 4.855264 6.071617 3.373583 21 C 4.006573 4.021960 3.290566 4.987206 2.357934 22 H 3.640465 3.757248 2.733614 4.483477 2.602930 23 H 4.648378 4.423092 4.017498 5.630542 3.319688 24 H 4.793260 4.960577 4.028119 5.751396 2.602916 25 H 2.579343 2.290698 2.456393 3.653650 2.064152 26 H 5.885444 6.474335 5.926136 6.560412 3.846036 27 H 5.077866 5.679237 4.828840 5.865988 2.531861 28 H 5.468522 5.805554 5.470971 6.353809 3.139737 16 17 18 19 20 16 C 0.000000 17 C 1.519529 0.000000 18 H 2.163034 1.091642 0.000000 19 H 2.153040 1.091895 1.777084 0.000000 20 H 2.155030 1.091544 1.768544 1.773961 0.000000 21 C 1.514414 2.522583 3.469374 2.753787 2.792332 22 H 2.155593 3.468210 4.298262 3.757026 3.781675 23 H 2.152639 2.768398 3.776090 3.088320 2.593080 24 H 2.145672 2.774400 3.761324 2.556778 3.163160 25 H 1.095337 2.142618 2.486600 3.051050 2.473790 26 H 4.785234 4.462363 4.007685 4.095182 5.482671 27 H 3.511370 3.474570 3.446796 2.991327 4.533798 28 H 3.595579 2.882493 2.450912 2.488591 3.824232 21 22 23 24 25 21 C 0.000000 22 H 1.090389 0.000000 23 H 1.090815 1.774537 0.000000 24 H 1.091698 1.770236 1.773127 0.000000 25 H 2.146478 2.476133 2.500449 3.050861 0.000000 26 H 5.791000 6.292109 6.626598 5.499440 5.443990 27 H 4.232200 4.701263 5.136116 3.824442 4.365036 28 H 4.649917 5.374905 5.305830 4.419324 4.309682 26 27 28 26 H 0.000000 27 H 1.774858 0.000000 28 H 1.763163 1.757596 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 -0.385325 -2.484013 -0.592465 2 6 0 -1.025125 -1.164234 -0.256863 3 6 0 -0.287997 0.022545 -0.312147 4 6 0 -0.878339 1.265080 -0.063327 5 6 0 -2.222675 1.295569 0.296614 6 6 0 -2.964672 0.128610 0.388521 7 6 0 -2.368000 -1.089555 0.098341 8 1 0 -2.951533 -2.002537 0.138731 9 1 0 -4.011332 0.169556 0.663026 10 1 0 -2.693300 2.254220 0.485559 11 6 0 -0.102351 2.546056 -0.221524 12 1 0 0.308204 2.889977 0.731303 13 1 0 0.725333 2.415416 -0.918409 14 1 0 -0.754012 3.334492 -0.598768 15 8 0 1.029870 -0.040916 -0.703724 16 6 0 1.997649 0.189651 0.329087 17 6 0 2.073734 -0.998276 1.273549 18 1 0 1.104814 -1.184944 1.740488 19 1 0 2.381367 -1.891421 0.725928 20 1 0 2.801507 -0.804820 2.063732 21 6 0 3.311644 0.454760 -0.375599 22 1 0 3.225494 1.316545 -1.038059 23 1 0 4.101148 0.646390 0.352303 24 1 0 3.591643 -0.414231 -0.974147 25 1 0 1.699105 1.077448 0.896935 26 1 0 -1.144591 -3.207889 -0.888089 27 1 0 0.335046 -2.373261 -1.402085 28 1 0 0.150890 -2.894780 0.266222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3982119 0.7729155 0.5598289 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 724.0389835365 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= 1.72D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 8.10D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000440 0.000037 -0.000087 Ang= -0.05 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) = -503.954811775 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000021929 -0.000001441 -0.000019912 2 6 0.000146599 0.000005019 0.000055501 3 6 -0.000373777 0.000044355 0.000139764 4 6 -0.000024030 0.000019293 -0.000004396 5 6 0.000024634 0.000006414 -0.000092049 6 6 0.000032058 -0.000001295 -0.000071377 7 6 0.000035469 -0.000082780 0.000105271 8 1 0.000023819 0.000005640 0.000015489 9 1 0.000041663 -0.000002367 -0.000009099 10 1 0.000006492 0.000002079 -0.000027217 11 6 -0.000029803 -0.000014211 0.000030997 12 1 0.000016838 0.000040940 -0.000008700 13 1 0.000000547 0.000002876 -0.000012530 14 1 0.000006040 -0.000005146 -0.000013522 15 8 0.000056195 0.000323550 -0.000052541 16 6 0.000194217 -0.000480695 0.000018625 17 6 -0.000061002 0.000051413 0.000006079 18 1 0.000019870 -0.000005887 -0.000027637 19 1 -0.000004238 -0.000005686 0.000010227 20 1 0.000005441 0.000027560 0.000016160 21 6 -0.000057040 0.000051896 -0.000037951 22 1 -0.000015580 -0.000007192 -0.000003681 23 1 0.000007797 0.000006076 -0.000003681 24 1 0.000002654 -0.000020260 0.000008136 25 1 -0.000008998 0.000079559 -0.000064051 26 1 0.000019204 0.000038430 -0.000005544 27 1 -0.000022365 -0.000047451 0.000015232 28 1 -0.000064632 -0.000030686 0.000032406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480695 RMS 0.000087859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305178 RMS 0.000046986 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= -3.11D-06 DEPred=-2.60D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 2.5227D-01 1.0208D-01 Trust test= 1.20D+00 RLast= 3.40D-02 DXMaxT set to 1.50D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00133 0.00584 0.00598 0.00690 0.01281 Eigenvalues --- 0.01493 0.01596 0.02039 0.02089 0.02101 Eigenvalues --- 0.02142 0.02151 0.02164 0.02175 0.04344 Eigenvalues --- 0.04920 0.05700 0.05759 0.05816 0.05856 Eigenvalues --- 0.06401 0.07158 0.07242 0.07282 0.07324 Eigenvalues --- 0.07842 0.15904 0.15993 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16016 0.16112 Eigenvalues --- 0.16376 0.17864 0.19783 0.22079 0.23489 Eigenvalues --- 0.24002 0.24892 0.24965 0.25270 0.30787 Eigenvalues --- 0.31195 0.31684 0.32039 0.33745 0.34309 Eigenvalues --- 0.34374 0.34416 0.34479 0.34527 0.34554 Eigenvalues --- 0.34563 0.34583 0.34593 0.34639 0.34681 Eigenvalues --- 0.34691 0.35131 0.35153 0.35336 0.37601 Eigenvalues --- 0.41287 0.41841 0.43261 0.45938 0.46534 Eigenvalues --- 0.47662 0.49227 0.59480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.96487991D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92402 -0.84135 -0.10348 0.02082 Iteration 1 RMS(Cart)= 0.00909015 RMS(Int)= 0.00008118 Iteration 2 RMS(Cart)= 0.00008548 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84326 -0.00001 0.00005 0.00016 0.00021 2.84347 R2 2.05961 0.00000 0.00007 0.00007 0.00014 2.05974 R3 2.05858 -0.00004 -0.00004 -0.00012 -0.00016 2.05841 R4 2.06456 0.00001 0.00017 0.00007 0.00024 2.06481 R5 2.64214 -0.00017 0.00001 0.00011 0.00012 2.64227 R6 2.62873 -0.00007 -0.00012 0.00021 0.00008 2.62882 R7 2.64177 -0.00007 -0.00003 0.00018 0.00015 2.64193 R8 2.60078 0.00019 -0.00044 0.00030 -0.00014 2.60065 R9 2.63054 -0.00011 -0.00015 0.00004 -0.00012 2.63043 R10 2.84596 -0.00002 0.00002 0.00007 0.00009 2.84605 R11 2.61903 -0.00008 -0.00003 0.00019 0.00016 2.61918 R12 2.04946 -0.00003 0.00000 0.00003 0.00003 2.04949 R13 2.62131 -0.00014 -0.00009 0.00002 -0.00006 2.62125 R14 2.04626 -0.00004 0.00000 0.00002 0.00002 2.04628 R15 2.04900 -0.00003 0.00003 0.00005 0.00008 2.04909 R16 2.06553 -0.00003 0.00005 -0.00003 0.00002 2.06555 R17 2.05952 0.00000 -0.00006 0.00002 -0.00004 2.05948 R18 2.06024 -0.00001 0.00004 0.00003 0.00007 2.06031 R19 2.70993 0.00031 -0.00154 0.00025 -0.00129 2.70864 R20 2.87149 -0.00004 0.00069 0.00017 0.00086 2.87235 R21 2.86183 -0.00004 0.00015 -0.00016 -0.00001 2.86182 R22 2.06989 -0.00008 0.00024 -0.00004 0.00020 2.07009 R23 2.06290 -0.00003 0.00006 -0.00003 0.00003 2.06294 R24 2.06338 -0.00001 0.00006 -0.00003 0.00003 2.06341 R25 2.06272 -0.00002 -0.00012 -0.00003 -0.00014 2.06258 R26 2.06054 -0.00001 0.00005 0.00002 0.00008 2.06061 R27 2.06134 0.00000 -0.00002 0.00000 -0.00003 2.06131 R28 2.06301 -0.00002 0.00010 0.00000 0.00010 2.06311 A1 1.92501 0.00002 -0.00007 -0.00002 -0.00008 1.92493 A2 1.93670 0.00001 0.00009 0.00018 0.00027 1.93697 A3 1.94249 -0.00005 -0.00021 -0.00029 -0.00049 1.94200 A4 1.90351 -0.00001 -0.00007 -0.00014 -0.00021 1.90331 A5 1.88114 0.00001 -0.00011 -0.00018 -0.00030 1.88084 A6 1.87319 0.00003 0.00037 0.00045 0.00082 1.87401 A7 2.10778 0.00004 0.00021 0.00059 0.00080 2.10858 A8 2.11128 -0.00002 -0.00028 -0.00047 -0.00075 2.11053 A9 2.06403 -0.00002 0.00008 -0.00011 -0.00003 2.06400 A10 2.12324 0.00004 -0.00025 0.00007 -0.00019 2.12305 A11 2.06798 -0.00008 0.00029 0.00029 0.00058 2.06856 A12 2.08977 0.00004 0.00000 -0.00035 -0.00035 2.08942 A13 2.06384 -0.00004 0.00024 -0.00002 0.00022 2.06406 A14 2.11732 0.00005 -0.00005 -0.00002 -0.00006 2.11726 A15 2.10150 0.00000 -0.00019 0.00004 -0.00015 2.10135 A16 2.11267 0.00001 -0.00007 0.00002 -0.00005 2.11262 A17 2.07543 -0.00001 -0.00002 -0.00001 -0.00003 2.07540 A18 2.09486 -0.00001 0.00008 0.00000 0.00008 2.09494 A19 2.08895 0.00000 -0.00008 -0.00003 -0.00010 2.08884 A20 2.09725 0.00000 0.00013 0.00001 0.00014 2.09739 A21 2.09672 0.00001 -0.00005 0.00002 -0.00003 2.09669 A22 2.11275 0.00000 0.00010 0.00008 0.00018 2.11292 A23 2.07583 -0.00001 -0.00009 -0.00008 -0.00017 2.07567 A24 2.09458 0.00000 -0.00001 0.00000 -0.00001 2.09457 A25 1.94937 0.00003 -0.00022 0.00003 -0.00019 1.94919 A26 1.93534 -0.00002 0.00016 -0.00003 0.00014 1.93547 A27 1.92142 0.00000 -0.00010 0.00005 -0.00004 1.92138 A28 1.88585 -0.00001 0.00024 -0.00006 0.00018 1.88603 A29 1.87402 -0.00001 0.00014 0.00004 0.00018 1.87421 A30 1.89586 0.00001 -0.00023 -0.00003 -0.00027 1.89560 A31 2.01961 -0.00003 0.00038 -0.00032 0.00006 2.01967 A32 1.93451 -0.00002 -0.00114 -0.00023 -0.00136 1.93315 A33 1.85310 -0.00002 0.00130 -0.00020 0.00109 1.85419 A34 1.89626 -0.00001 0.00087 -0.00005 0.00082 1.89708 A35 1.96344 0.00002 -0.00035 0.00002 -0.00034 1.96310 A36 1.90188 0.00003 -0.00045 0.00035 -0.00010 1.90178 A37 1.91329 0.00000 -0.00014 0.00010 -0.00005 1.91324 A38 1.93382 0.00004 -0.00078 0.00008 -0.00070 1.93312 A39 1.91968 0.00000 -0.00075 -0.00038 -0.00113 1.91856 A40 1.92280 -0.00004 0.00101 0.00013 0.00114 1.92394 A41 1.90151 -0.00002 -0.00031 -0.00016 -0.00047 1.90105 A42 1.88856 0.00000 0.00037 0.00016 0.00053 1.88909 A43 1.89672 0.00001 0.00048 0.00017 0.00065 1.89737 A44 1.93104 -0.00002 0.00029 0.00001 0.00030 1.93135 A45 1.92648 0.00001 -0.00024 -0.00015 -0.00039 1.92610 A46 1.91592 0.00001 0.00011 0.00012 0.00023 1.91615 A47 1.90049 0.00000 0.00003 -0.00002 0.00001 1.90050 A48 1.89260 0.00001 -0.00020 0.00005 -0.00015 1.89245 A49 1.89660 -0.00001 0.00000 -0.00001 0.00000 1.89659 D1 -2.74345 0.00003 0.01089 0.01287 0.02376 -2.71968 D2 0.38266 0.00005 0.01158 0.01372 0.02531 0.40796 D3 -0.63209 0.00003 0.01082 0.01280 0.02362 -0.60847 D4 2.49401 0.00005 0.01151 0.01366 0.02517 2.51918 D5 1.45269 0.00004 0.01121 0.01330 0.02451 1.47720 D6 -1.70439 0.00006 0.01191 0.01415 0.02605 -1.67834 D7 3.09014 0.00002 0.00135 0.00109 0.00243 3.09257 D8 0.02002 0.00001 0.00074 0.00099 0.00173 0.02175 D9 -0.03638 0.00000 0.00068 0.00026 0.00093 -0.03544 D10 -3.10649 0.00000 0.00007 0.00017 0.00023 -3.10626 D11 -3.12448 -0.00002 -0.00108 -0.00096 -0.00203 -3.12652 D12 0.00863 -0.00002 -0.00096 -0.00088 -0.00184 0.00679 D13 0.00200 0.00000 -0.00040 -0.00012 -0.00052 0.00148 D14 3.13511 0.00000 -0.00029 -0.00004 -0.00033 3.13478 D15 0.04311 0.00000 -0.00037 -0.00030 -0.00067 0.04244 D16 -3.06378 0.00001 -0.00065 -0.00026 -0.00092 -3.06469 D17 3.11235 0.00000 0.00026 -0.00018 0.00008 3.11243 D18 0.00547 0.00001 -0.00003 -0.00014 -0.00017 0.00529 D19 -1.90112 0.00012 0.00109 0.00278 0.00387 -1.89725 D20 1.31054 0.00011 0.00051 0.00267 0.00318 1.31372 D21 -0.01571 0.00000 -0.00022 0.00021 -0.00001 -0.01572 D22 -3.13442 0.00000 0.00000 0.00004 0.00004 -3.13438 D23 3.09151 -0.00001 0.00007 0.00017 0.00024 3.09174 D24 -0.02721 -0.00001 0.00029 0.00000 0.00029 -0.02692 D25 -1.67696 0.00000 -0.00180 -0.00032 -0.00212 -1.67908 D26 0.42754 0.00000 -0.00153 -0.00039 -0.00192 0.42562 D27 2.52603 -0.00001 -0.00178 -0.00042 -0.00220 2.52384 D28 1.50008 0.00001 -0.00210 -0.00027 -0.00238 1.49770 D29 -2.67860 0.00001 -0.00183 -0.00035 -0.00219 -2.68079 D30 -0.58011 0.00000 -0.00208 -0.00038 -0.00246 -0.58257 D31 -0.01741 0.00000 0.00048 -0.00007 0.00040 -0.01700 D32 -3.13410 0.00000 0.00036 -0.00007 0.00030 -3.13380 D33 3.10106 0.00000 0.00025 0.00010 0.00035 3.10141 D34 -0.01564 0.00000 0.00014 0.00010 0.00024 -0.01539 D35 0.02446 0.00000 -0.00016 0.00003 -0.00013 0.02433 D36 -3.10856 0.00000 -0.00027 -0.00005 -0.00033 -3.10888 D37 3.14116 0.00000 -0.00004 0.00002 -0.00002 3.14114 D38 0.00814 0.00000 -0.00016 -0.00006 -0.00022 0.00793 D39 1.27282 0.00000 0.00341 0.00059 0.00399 1.27682 D40 -2.87305 0.00000 0.00314 0.00035 0.00348 -2.86957 D41 -0.81644 -0.00001 0.00410 0.00033 0.00443 -0.81201 D42 -1.03671 -0.00001 -0.00422 -0.00179 -0.00601 -1.04272 D43 1.06673 0.00000 -0.00560 -0.00217 -0.00778 1.05895 D44 -3.12600 -0.00001 -0.00485 -0.00212 -0.00697 -3.13297 D45 -3.10845 0.00002 -0.00486 -0.00139 -0.00625 -3.11471 D46 -1.00502 0.00003 -0.00624 -0.00177 -0.00802 -1.01304 D47 1.08543 0.00002 -0.00549 -0.00172 -0.00721 1.07822 D48 1.04919 -0.00001 -0.00413 -0.00177 -0.00590 1.04329 D49 -3.13056 0.00000 -0.00551 -0.00215 -0.00767 -3.13823 D50 -1.04011 -0.00001 -0.00475 -0.00210 -0.00686 -1.04696 D51 1.03090 0.00000 -0.00061 -0.00106 -0.00168 1.02922 D52 3.13572 -0.00001 -0.00055 -0.00118 -0.00172 3.13399 D53 -1.05724 0.00000 -0.00062 -0.00121 -0.00183 -1.05907 D54 -3.13342 -0.00002 -0.00137 -0.00147 -0.00283 -3.13625 D55 -1.02860 -0.00003 -0.00130 -0.00158 -0.00288 -1.03148 D56 1.06163 -0.00003 -0.00137 -0.00161 -0.00298 1.05864 D57 -1.01437 0.00002 -0.00228 -0.00094 -0.00322 -1.01759 D58 1.09044 0.00002 -0.00221 -0.00106 -0.00326 1.08718 D59 -3.10251 0.00002 -0.00228 -0.00109 -0.00337 -3.10588 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.052390 0.001800 NO RMS Displacement 0.009090 0.001200 NO Predicted change in Energy=-3.487708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023780 -0.062251 0.021237 2 6 0 -0.012728 -0.017863 1.525242 3 6 0 1.193321 -0.007354 2.232615 4 6 0 1.225050 0.091959 3.626769 5 6 0 0.014348 0.129729 4.312575 6 6 0 -1.193295 0.089303 3.633610 7 6 0 -1.200499 0.030409 2.247776 8 1 0 -2.142015 0.029265 1.709895 9 1 0 -2.126877 0.126792 4.180941 10 1 0 0.026597 0.213500 5.393809 11 6 0 2.527999 0.201265 4.374166 12 1 0 2.866367 -0.771486 4.740227 13 1 0 3.309342 0.612261 3.735167 14 1 0 2.409113 0.852060 5.240778 15 8 0 2.371897 -0.012231 1.522073 16 6 0 3.121305 -1.233176 1.568770 17 6 0 2.451028 -2.309186 0.730156 18 1 0 1.441914 -2.511045 1.094383 19 1 0 2.393649 -1.987170 -0.311613 20 1 0 3.023711 -3.237072 0.778799 21 6 0 4.512052 -0.895615 1.073484 22 1 0 4.966663 -0.126138 1.698201 23 1 0 5.146096 -1.783083 1.088764 24 1 0 4.458944 -0.521705 0.049135 25 1 0 3.173701 -1.573443 2.608708 26 1 0 -0.955568 0.353295 -0.362332 27 1 0 0.812836 0.499948 -0.391687 28 1 0 0.059719 -1.088077 -0.345626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504701 0.000000 3 C 2.524785 1.398228 0.000000 4 C 3.818798 2.441428 1.398047 0.000000 5 C 4.295799 2.791369 2.394786 1.391961 0.000000 6 C 3.799997 2.418768 2.769127 2.418357 1.386012 7 C 2.520066 1.391110 2.394166 2.790824 2.397731 8 H 2.710510 2.137798 3.376247 3.874979 3.381411 9 H 4.664964 3.397541 3.851971 3.397608 2.145270 10 H 5.379881 3.875679 3.376858 2.138573 1.084544 11 C 5.052624 3.823569 2.532021 1.506064 2.515423 12 H 5.578964 4.381012 3.109840 2.163157 3.021438 13 H 5.035668 4.039428 2.668170 2.150985 3.379826 14 H 5.830827 4.519655 3.356454 2.141210 2.667999 15 O 2.827416 2.384634 1.376203 2.399136 3.655829 16 C 3.695603 3.361702 2.379170 3.096308 4.363388 17 C 3.417010 3.457227 3.022854 3.957131 4.971865 18 H 3.049015 2.918489 2.761492 3.638081 4.400953 19 H 3.108064 3.611490 3.439993 4.604264 5.614752 20 H 4.465488 4.487811 3.986852 4.735880 5.734038 21 C 4.730274 4.631217 3.625819 4.277726 5.636699 22 H 5.265056 4.983571 3.812849 4.215045 5.605875 23 H 5.552341 5.469916 4.481745 5.033076 6.355049 24 H 4.506295 4.735885 3.961873 4.861493 6.193199 25 H 4.382077 3.707703 2.552643 2.758125 3.973093 26 H 1.089969 2.142345 3.388442 4.553714 4.779694 27 H 1.089266 2.150419 2.699831 4.060094 4.785888 28 H 1.092648 2.156561 3.016677 4.304695 4.814971 6 7 8 9 10 6 C 0.000000 7 C 1.387103 0.000000 8 H 2.145776 1.084329 0.000000 9 H 1.082844 2.145831 2.473016 0.000000 10 H 2.145196 3.381836 4.278791 2.473059 0.000000 11 C 3.795918 4.295629 5.379309 4.659481 2.701266 12 H 4.294929 4.836812 5.908300 5.104135 3.075981 13 H 4.534043 4.784303 5.844562 5.476028 3.699530 14 H 4.017727 4.760511 5.818667 4.714284 2.471347 15 O 4.144815 3.645611 4.518009 5.227607 4.532298 16 C 4.962689 4.553645 5.414444 6.018003 5.128451 17 C 5.240600 4.594620 5.246360 6.228894 5.830221 18 H 4.489299 3.843390 4.435829 5.405672 5.283118 19 H 5.722123 4.851701 5.359548 6.714687 6.557265 20 H 6.082586 5.538798 6.182283 7.029844 6.495188 21 C 6.330505 5.905059 6.748113 7.401147 6.325713 22 H 6.460442 6.193580 7.110386 7.519726 6.178764 23 H 7.083075 6.701592 7.535713 8.130518 6.980618 24 H 6.720833 6.096569 6.828935 7.801628 6.982247 25 H 4.783911 4.672927 5.624356 5.784362 4.566642 26 H 4.011703 2.641385 2.409726 4.697297 5.841007 27 H 4.516216 3.352723 3.656410 5.448861 5.845699 28 H 4.334811 3.092717 3.212671 5.171742 5.885263 11 12 13 14 15 11 C 0.000000 12 H 1.093041 0.000000 13 H 1.089832 1.766672 0.000000 14 H 1.090268 1.759413 1.770531 0.000000 15 O 2.864329 3.343275 2.483260 3.818003 0.000000 16 C 3.206225 3.215011 2.852064 4.282414 1.433352 17 C 4.425732 4.314824 4.278043 5.508262 2.430926 18 H 4.392400 4.283376 4.496228 5.425729 2.700344 19 H 5.173376 5.217513 4.896117 6.236225 2.695044 20 H 4.999456 4.668703 4.862002 6.083419 3.372969 21 C 4.004261 4.021031 3.287058 4.984281 2.358360 22 H 3.635252 3.752551 2.727852 4.477475 2.603230 23 H 4.646067 4.421954 4.014323 5.627991 3.319617 24 H 4.791359 4.960346 4.024213 5.748233 2.604779 25 H 2.585220 2.298035 2.462643 3.659980 2.064231 26 H 5.881562 6.473672 5.919968 6.554745 3.841434 27 H 5.073890 5.671868 4.824530 5.864874 2.521007 28 H 5.480077 5.817508 5.486718 6.363308 3.160999 16 17 18 19 20 16 C 0.000000 17 C 1.519981 0.000000 18 H 2.162948 1.091660 0.000000 19 H 2.152633 1.091911 1.776815 0.000000 20 H 2.156196 1.091468 1.768839 1.774325 0.000000 21 C 1.514408 2.522672 3.469265 2.756377 2.790057 22 H 2.155837 3.468607 4.298399 3.758084 3.781306 23 H 2.152344 2.769255 3.775040 3.094942 2.591270 24 H 2.145870 2.773194 3.761980 2.557963 3.156822 25 H 1.095444 2.143019 2.484223 3.050889 2.477645 26 H 4.781938 4.459510 4.009287 4.086270 5.479742 27 H 3.489432 3.439977 3.416171 2.948073 4.497035 28 H 3.613761 2.892537 2.451311 2.501350 3.829850 21 22 23 24 25 21 C 0.000000 22 H 1.090430 0.000000 23 H 1.090800 1.774564 0.000000 24 H 1.091751 1.770217 1.773155 0.000000 25 H 2.146519 2.477585 2.498903 3.051133 0.000000 26 H 5.789318 6.288758 6.625714 5.500170 5.439693 27 H 4.216458 4.691897 5.116748 3.812113 4.344538 28 H 4.676984 5.401912 5.330266 4.453066 4.319786 26 27 28 26 H 0.000000 27 H 1.774717 0.000000 28 H 1.763134 1.758161 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 -0.383239 -2.483939 -0.591190 2 6 0 -1.023932 -1.163961 -0.257583 3 6 0 -0.287889 0.023591 -0.312368 4 6 0 -0.879528 1.265361 -0.062360 5 6 0 -2.223882 1.294466 0.297392 6 6 0 -2.964988 0.126743 0.388035 7 6 0 -2.367042 -1.090599 0.097187 8 1 0 -2.949695 -2.004225 0.136849 9 1 0 -4.011812 0.166439 0.662143 10 1 0 -2.695260 2.252605 0.487153 11 6 0 -0.104585 2.547236 -0.218843 12 1 0 0.303430 2.891428 0.734988 13 1 0 0.724670 2.417719 -0.914038 14 1 0 -0.756327 3.334935 -0.597585 15 8 0 1.030090 -0.037691 -0.703662 16 6 0 1.996973 0.188810 0.329940 17 6 0 2.075807 -1.006663 1.265340 18 1 0 1.108433 -1.195091 1.734810 19 1 0 2.378203 -1.895747 0.708245 20 1 0 2.807750 -0.821591 2.053573 21 6 0 3.310774 0.462520 -0.371802 22 1 0 3.222501 1.327491 -1.029884 23 1 0 4.098434 0.653180 0.358325 24 1 0 3.594965 -0.402216 -0.974618 25 1 0 1.696160 1.071422 0.904836 26 1 0 -1.139366 -3.201122 -0.910492 27 1 0 0.355516 -2.369708 -1.383461 28 1 0 0.130861 -2.905376 0.275973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3980655 0.7733661 0.5595411 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 724.0524840498 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= 8.11D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000953 0.000056 -0.000313 Ang= -0.12 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) = -503.954815060 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 -0.000018384 0.000002306 -0.000049074 2 6 0.000239707 -0.000041753 0.000065637 3 6 -0.000553055 0.000005844 0.000095634 4 6 0.000011382 0.000052436 0.000029850 5 6 0.000009941 0.000015665 -0.000109896 6 6 0.000057143 0.000002922 -0.000122734 7 6 -0.000009885 -0.000077654 0.000141729 8 1 0.000036521 0.000000770 0.000025357 9 1 0.000053030 -0.000004640 -0.000003933 10 1 0.000000804 0.000002395 -0.000041128 11 6 -0.000037573 0.000003807 0.000014781 12 1 0.000030869 0.000044122 -0.000026698 13 1 -0.000002508 -0.000019757 -0.000029644 14 1 0.000003810 -0.000039930 -0.000012846 15 8 0.000102392 0.000668058 0.000066596 16 6 0.000213418 -0.001012305 -0.000117187 17 6 -0.000084205 0.000255770 0.000113982 18 1 0.000048939 -0.000038484 -0.000049268 19 1 0.000020548 -0.000063020 0.000003607 20 1 0.000028142 0.000017790 0.000046550 21 6 -0.000058293 0.000132286 -0.000073662 22 1 -0.000034301 -0.000031481 0.000005291 23 1 0.000023933 0.000013380 -0.000017684 24 1 -0.000008320 -0.000032245 0.000029812 25 1 -0.000008736 0.000161383 -0.000050495 26 1 0.000029147 0.000018438 -0.000000432 27 1 -0.000028405 -0.000049290 0.000025725 28 1 -0.000066061 0.000013188 0.000040129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012305 RMS 0.000160843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587328 RMS 0.000075739 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= -3.29D-06 DEPred=-3.49D-06 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 2.5227D-01 1.9718D-01 Trust test= 9.42D-01 RLast= 6.57D-02 DXMaxT set to 1.97D-01 ITU= 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00075 0.00577 0.00600 0.00690 0.01372 Eigenvalues --- 0.01494 0.01638 0.02040 0.02091 0.02120 Eigenvalues --- 0.02141 0.02152 0.02168 0.02180 0.04370 Eigenvalues --- 0.04933 0.05723 0.05756 0.05852 0.05888 Eigenvalues --- 0.06303 0.07172 0.07245 0.07289 0.07306 Eigenvalues --- 0.07879 0.15943 0.15987 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.16030 0.16106 Eigenvalues --- 0.16545 0.18171 0.19834 0.22082 0.23491 Eigenvalues --- 0.24249 0.24892 0.24985 0.25263 0.31102 Eigenvalues --- 0.31295 0.31703 0.32090 0.33826 0.34312 Eigenvalues --- 0.34382 0.34421 0.34473 0.34527 0.34552 Eigenvalues --- 0.34565 0.34580 0.34604 0.34635 0.34684 Eigenvalues --- 0.34692 0.35130 0.35150 0.35331 0.37230 Eigenvalues --- 0.41722 0.42214 0.44986 0.46016 0.46565 Eigenvalues --- 0.47843 0.49631 0.60748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.30507082D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.55382 -2.61607 0.71537 0.35643 -0.00955 Iteration 1 RMS(Cart)= 0.01132474 RMS(Int)= 0.00015816 Iteration 2 RMS(Cart)= 0.00016557 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84347 0.00000 0.00022 -0.00004 0.00018 2.84365 R2 2.05974 -0.00002 0.00009 0.00007 0.00015 2.05990 R3 2.05841 -0.00005 -0.00024 -0.00004 -0.00028 2.05813 R4 2.06481 -0.00004 0.00011 0.00012 0.00023 2.06504 R5 2.64227 -0.00021 -0.00012 -0.00018 -0.00030 2.64197 R6 2.62882 -0.00005 0.00009 0.00012 0.00021 2.62903 R7 2.64193 -0.00012 0.00009 -0.00011 -0.00003 2.64190 R8 2.60065 0.00023 0.00050 -0.00018 0.00033 2.60098 R9 2.63043 -0.00014 -0.00020 -0.00013 -0.00032 2.63010 R10 2.84605 -0.00004 0.00005 -0.00018 -0.00013 2.84592 R11 2.61918 -0.00010 0.00006 0.00011 0.00018 2.61936 R12 2.04949 -0.00004 -0.00003 0.00001 -0.00002 2.04947 R13 2.62125 -0.00018 -0.00022 -0.00011 -0.00033 2.62092 R14 2.04628 -0.00005 -0.00007 0.00005 -0.00002 2.04626 R15 2.04909 -0.00004 0.00001 0.00004 0.00004 2.04913 R16 2.06555 -0.00003 -0.00009 0.00008 -0.00001 2.06554 R17 2.05948 0.00000 0.00000 0.00002 0.00001 2.05950 R18 2.06031 -0.00003 0.00000 0.00001 0.00001 2.06032 R19 2.70864 0.00059 0.00045 -0.00014 0.00032 2.70896 R20 2.87235 -0.00019 0.00023 -0.00006 0.00017 2.87252 R21 2.86182 -0.00004 -0.00019 0.00007 -0.00011 2.86170 R22 2.07009 -0.00010 -0.00015 0.00022 0.00008 2.07017 R23 2.06294 -0.00006 -0.00010 0.00000 -0.00009 2.06284 R24 2.06341 -0.00002 -0.00003 0.00001 -0.00002 2.06339 R25 2.06258 0.00000 -0.00011 0.00004 -0.00007 2.06251 R26 2.06061 -0.00003 0.00002 -0.00002 0.00000 2.06061 R27 2.06131 0.00001 -0.00001 0.00004 0.00004 2.06135 R28 2.06311 -0.00005 -0.00002 0.00002 0.00000 2.06311 A1 1.92493 0.00002 0.00003 -0.00008 -0.00005 1.92488 A2 1.93697 0.00000 0.00029 -0.00008 0.00021 1.93718 A3 1.94200 -0.00004 -0.00054 -0.00033 -0.00088 1.94112 A4 1.90331 -0.00001 -0.00027 0.00006 -0.00021 1.90310 A5 1.88084 0.00000 -0.00027 -0.00013 -0.00040 1.88044 A6 1.87401 0.00003 0.00076 0.00059 0.00135 1.87536 A7 2.10858 0.00010 0.00092 0.00050 0.00142 2.11000 A8 2.11053 -0.00005 -0.00071 -0.00045 -0.00116 2.10937 A9 2.06400 -0.00005 -0.00019 -0.00004 -0.00023 2.06377 A10 2.12305 0.00008 0.00015 0.00003 0.00018 2.12323 A11 2.06856 0.00003 0.00029 0.00084 0.00112 2.06968 A12 2.08942 -0.00011 -0.00041 -0.00076 -0.00117 2.08825 A13 2.06406 -0.00005 -0.00008 0.00015 0.00008 2.06414 A14 2.11726 -0.00003 0.00005 -0.00052 -0.00047 2.11679 A15 2.10135 0.00009 0.00002 0.00041 0.00043 2.10178 A16 2.11262 0.00000 0.00003 -0.00012 -0.00009 2.11253 A17 2.07540 0.00000 -0.00003 0.00008 0.00004 2.07544 A18 2.09494 -0.00001 0.00000 0.00005 0.00006 2.09499 A19 2.08884 0.00002 -0.00003 0.00002 -0.00002 2.08883 A20 2.09739 -0.00002 0.00001 -0.00002 0.00000 2.09738 A21 2.09669 0.00001 0.00002 0.00001 0.00003 2.09672 A22 2.11292 -0.00001 0.00013 0.00002 0.00016 2.11308 A23 2.07567 0.00000 -0.00015 -0.00003 -0.00018 2.07548 A24 2.09457 0.00001 0.00001 0.00001 0.00003 2.09459 A25 1.94919 0.00003 0.00011 -0.00030 -0.00019 1.94900 A26 1.93547 -0.00004 -0.00008 -0.00008 -0.00017 1.93531 A27 1.92138 0.00001 0.00006 0.00008 0.00015 1.92152 A28 1.88603 -0.00002 -0.00008 -0.00005 -0.00013 1.88590 A29 1.87421 -0.00002 0.00007 0.00015 0.00022 1.87443 A30 1.89560 0.00003 -0.00008 0.00021 0.00013 1.89573 A31 2.01967 -0.00012 -0.00034 -0.00085 -0.00120 2.01847 A32 1.93315 0.00010 -0.00070 -0.00024 -0.00093 1.93221 A33 1.85419 -0.00012 -0.00007 0.00027 0.00019 1.85439 A34 1.89708 -0.00005 -0.00010 -0.00026 -0.00036 1.89672 A35 1.96310 0.00003 0.00002 0.00008 0.00010 1.96320 A36 1.90178 0.00001 0.00058 0.00008 0.00066 1.90244 A37 1.91324 0.00003 0.00025 0.00005 0.00030 1.91354 A38 1.93312 0.00010 0.00006 -0.00006 0.00000 1.93313 A39 1.91856 0.00006 -0.00059 -0.00007 -0.00066 1.91790 A40 1.92394 -0.00011 0.00015 0.00014 0.00029 1.92423 A41 1.90105 -0.00004 -0.00027 -0.00010 -0.00037 1.90068 A42 1.88909 -0.00001 0.00029 0.00005 0.00033 1.88943 A43 1.89737 0.00000 0.00037 0.00005 0.00042 1.89779 A44 1.93135 -0.00006 -0.00002 -0.00006 -0.00008 1.93126 A45 1.92610 0.00005 -0.00015 0.00013 -0.00003 1.92607 A46 1.91615 -0.00001 0.00021 -0.00004 0.00017 1.91632 A47 1.90050 0.00000 -0.00005 -0.00001 -0.00006 1.90044 A48 1.89245 0.00003 0.00007 0.00000 0.00008 1.89253 A49 1.89659 -0.00002 -0.00005 -0.00002 -0.00007 1.89652 D1 -2.71968 0.00003 0.02237 0.01244 0.03481 -2.68488 D2 0.40796 0.00004 0.02372 0.01362 0.03734 0.44530 D3 -0.60847 0.00004 0.02225 0.01240 0.03465 -0.57382 D4 2.51918 0.00004 0.02359 0.01359 0.03718 2.55636 D5 1.47720 0.00004 0.02304 0.01287 0.03591 1.51310 D6 -1.67834 0.00005 0.02438 0.01405 0.03844 -1.63990 D7 3.09257 0.00001 0.00182 0.00239 0.00422 3.09679 D8 0.02175 0.00000 0.00133 0.00071 0.00203 0.02378 D9 -0.03544 0.00000 0.00051 0.00124 0.00176 -0.03368 D10 -3.10626 0.00000 0.00002 -0.00044 -0.00043 -3.10669 D11 -3.12652 0.00000 -0.00153 -0.00134 -0.00287 -3.12938 D12 0.00679 -0.00001 -0.00160 -0.00116 -0.00276 0.00403 D13 0.00148 0.00000 -0.00021 -0.00018 -0.00039 0.00109 D14 3.13478 0.00000 -0.00028 0.00000 -0.00028 3.13450 D15 0.04244 -0.00001 -0.00051 -0.00134 -0.00184 0.04060 D16 -3.06469 -0.00002 -0.00054 -0.00259 -0.00313 -3.06783 D17 3.11243 0.00000 0.00002 0.00044 0.00046 3.11289 D18 0.00529 0.00000 -0.00001 -0.00082 -0.00083 0.00446 D19 -1.89725 0.00006 0.00550 0.00342 0.00892 -1.88833 D20 1.31372 0.00004 0.00499 0.00173 0.00673 1.32044 D21 -0.01572 0.00001 0.00020 0.00037 0.00057 -0.01516 D22 -3.13438 0.00000 0.00007 0.00005 0.00012 -3.13427 D23 3.09174 0.00002 0.00023 0.00159 0.00183 3.09357 D24 -0.02692 0.00001 0.00010 0.00127 0.00138 -0.02555 D25 -1.67908 0.00003 -0.00043 0.00085 0.00041 -1.67866 D26 0.42562 0.00000 -0.00052 0.00053 0.00001 0.42563 D27 2.52384 0.00002 -0.00063 0.00079 0.00016 2.52400 D28 1.49770 0.00002 -0.00047 -0.00043 -0.00090 1.49681 D29 -2.68079 -0.00001 -0.00055 -0.00075 -0.00130 -2.68209 D30 -0.58257 0.00001 -0.00066 -0.00048 -0.00115 -0.58372 D31 -0.01700 0.00000 0.00010 0.00066 0.00076 -0.01625 D32 -3.13380 -0.00001 0.00006 -0.00008 -0.00003 -3.13383 D33 3.10141 0.00001 0.00023 0.00098 0.00121 3.10262 D34 -0.01539 0.00000 0.00019 0.00024 0.00043 -0.01497 D35 0.02433 -0.00001 -0.00009 -0.00076 -0.00085 0.02348 D36 -3.10888 0.00000 -0.00001 -0.00094 -0.00095 -3.10984 D37 3.14114 0.00000 -0.00005 -0.00002 -0.00006 3.14108 D38 0.00793 0.00000 0.00003 -0.00020 -0.00017 0.00776 D39 1.27682 -0.00005 0.00022 -0.00296 -0.00274 1.27408 D40 -2.86957 -0.00003 -0.00021 -0.00283 -0.00303 -2.87261 D41 -0.81201 -0.00009 0.00000 -0.00275 -0.00276 -0.81477 D42 -1.04272 -0.00004 -0.00352 -0.00089 -0.00441 -1.04713 D43 1.05895 0.00002 -0.00419 -0.00111 -0.00530 1.05365 D44 -3.13297 -0.00002 -0.00402 -0.00100 -0.00502 -3.13799 D45 -3.11471 0.00003 -0.00297 -0.00112 -0.00409 -3.11880 D46 -1.01304 0.00008 -0.00364 -0.00134 -0.00498 -1.01802 D47 1.07822 0.00005 -0.00346 -0.00123 -0.00470 1.07353 D48 1.04329 -0.00003 -0.00371 -0.00130 -0.00501 1.03828 D49 -3.13823 0.00002 -0.00437 -0.00152 -0.00589 3.13907 D50 -1.04696 -0.00001 -0.00420 -0.00141 -0.00561 -1.05258 D51 1.02922 -0.00005 -0.00171 -0.00058 -0.00229 1.02694 D52 3.13399 -0.00006 -0.00189 -0.00055 -0.00244 3.13155 D53 -1.05907 -0.00005 -0.00192 -0.00052 -0.00244 -1.06151 D54 -3.13625 0.00001 -0.00261 -0.00064 -0.00325 -3.13950 D55 -1.03148 0.00000 -0.00279 -0.00061 -0.00340 -1.03488 D56 1.05864 0.00001 -0.00282 -0.00059 -0.00340 1.05524 D57 -1.01759 0.00006 -0.00168 -0.00045 -0.00212 -1.01971 D58 1.08718 0.00005 -0.00186 -0.00042 -0.00228 1.08490 D59 -3.10588 0.00006 -0.00189 -0.00039 -0.00228 -3.10816 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.070847 0.001800 NO RMS Displacement 0.011329 0.001200 NO Predicted change in Energy=-1.679510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021718 -0.070051 0.021981 2 6 0 -0.010070 -0.020022 1.525899 3 6 0 1.195131 -0.004838 2.234317 4 6 0 1.225426 0.094741 3.628470 5 6 0 0.014246 0.130237 4.313203 6 6 0 -1.192782 0.086667 3.633148 7 6 0 -1.198592 0.025968 2.247560 8 1 0 -2.139630 0.021467 1.708814 9 1 0 -2.126922 0.122387 4.179625 10 1 0 0.025403 0.214300 5.394414 11 6 0 2.527866 0.205026 4.376478 12 1 0 2.866718 -0.767582 4.742462 13 1 0 3.309154 0.616423 3.737657 14 1 0 2.408227 0.855763 5.243037 15 8 0 2.375342 -0.007920 1.526146 16 6 0 3.121247 -1.231360 1.568521 17 6 0 2.446896 -2.301489 0.725495 18 1 0 1.438756 -2.504320 1.091727 19 1 0 2.386076 -1.972076 -0.313750 20 1 0 3.018680 -3.230277 0.765958 21 6 0 4.512963 -0.896457 1.074338 22 1 0 4.969037 -0.128890 1.700335 23 1 0 5.144923 -1.785446 1.088883 24 1 0 4.461416 -0.521186 0.050406 25 1 0 3.172282 -1.575250 2.607377 26 1 0 -0.939081 0.374656 -0.363882 27 1 0 0.833041 0.462457 -0.392744 28 1 0 0.026853 -1.100034 -0.339855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504795 0.000000 3 C 2.525749 1.398069 0.000000 4 C 3.819592 2.441398 1.398032 0.000000 5 C 4.296044 2.791457 2.394682 1.391789 0.000000 6 C 3.799537 2.418820 2.768977 2.418226 1.386106 7 C 2.519416 1.391221 2.393958 2.790610 2.397650 8 H 2.709120 2.137804 3.376015 3.874796 3.381398 9 H 4.664218 3.397589 3.851811 3.397466 2.145345 10 H 5.380160 3.875768 3.376758 2.138436 1.084532 11 C 5.053483 3.823292 2.531615 1.505997 2.515528 12 H 5.577863 4.379615 3.109143 2.162965 3.021082 13 H 5.037082 4.039081 2.667412 2.150813 3.379948 14 H 5.832769 4.520207 3.356282 2.141262 2.668732 15 O 2.830595 2.385442 1.376377 2.398460 3.655345 16 C 3.690346 3.357723 2.378564 3.097752 4.363563 17 C 3.401220 3.447089 3.019614 3.957419 4.970184 18 H 3.033645 2.908495 2.759036 3.638089 4.398639 19 H 3.086727 3.596712 3.432350 4.599993 5.608386 20 H 4.447983 4.478457 3.985583 4.739776 5.736081 21 C 4.727973 4.629240 3.626092 4.279481 5.637624 22 H 5.265736 4.983351 3.813515 4.216911 5.607511 23 H 5.547525 5.466411 4.481455 5.034586 6.355307 24 H 4.505865 4.735233 3.962916 4.863490 6.194604 25 H 4.376246 3.703470 2.552351 2.760751 3.973880 26 H 1.090050 2.142453 3.383714 4.549980 4.779508 27 H 1.089116 2.150538 2.692755 4.057012 4.788187 28 H 1.092771 2.156114 3.031615 4.314124 4.812969 6 7 8 9 10 6 C 0.000000 7 C 1.386929 0.000000 8 H 2.145654 1.084352 0.000000 9 H 1.082834 2.145686 2.472904 0.000000 10 H 2.145303 3.381764 4.278808 2.473190 0.000000 11 C 3.796020 4.295444 5.379185 4.659682 2.701592 12 H 4.294166 4.835390 5.906702 5.103457 3.076069 13 H 4.534203 4.784224 5.844606 5.476343 3.699941 14 H 4.018771 4.761364 5.819775 4.715535 2.472294 15 O 4.144866 3.646174 4.518761 5.227649 4.531566 16 C 4.960920 4.550052 5.409813 6.016126 5.129488 17 C 5.234978 4.585119 5.234430 6.223022 5.830234 18 H 4.482971 3.833264 4.423261 5.398960 5.282195 19 H 5.711800 4.837596 5.342938 6.704055 6.552569 20 H 6.079417 5.530249 6.170168 7.026429 6.499802 21 C 6.330053 5.903319 6.745527 7.400603 6.327324 22 H 6.461444 6.193794 7.110262 7.520815 6.180899 23 H 7.081285 6.698054 7.530866 8.128483 6.981838 24 H 6.721271 6.096110 6.827781 7.801977 6.984094 25 H 4.782046 4.668823 5.619015 5.782344 4.568688 26 H 4.015415 2.647369 2.421184 4.702985 5.840713 27 H 4.522498 3.359949 3.667123 5.457434 5.848510 28 H 4.322097 3.076412 3.185664 5.153519 5.882969 11 12 13 14 15 11 C 0.000000 12 H 1.093038 0.000000 13 H 1.089840 1.766594 0.000000 14 H 1.090274 1.759556 1.770628 0.000000 15 O 2.862342 3.341141 2.480441 3.816060 0.000000 16 C 3.209350 3.217728 2.855654 4.285621 1.433519 17 C 4.429317 4.320317 4.281450 5.511617 2.430354 18 H 4.395032 4.287563 4.498708 5.428021 2.701468 19 H 5.172825 5.219876 4.895539 6.234986 2.691328 20 H 5.007800 4.679802 4.869545 6.092012 3.372737 21 C 4.007243 4.022669 3.291083 4.987809 2.358612 22 H 3.637658 3.752627 2.731553 4.480851 2.602351 23 H 4.649649 4.424353 4.019331 5.632271 3.319846 24 H 4.793839 4.961770 4.027118 5.751086 2.606330 25 H 2.591210 2.303103 2.469756 3.666102 2.064146 26 H 5.875330 6.470206 5.910040 6.547785 3.834575 27 H 5.067956 5.658549 4.818200 5.864975 2.506409 28 H 5.495638 5.831406 5.508704 6.376893 3.192189 16 17 18 19 20 16 C 0.000000 17 C 1.520072 0.000000 18 H 2.162992 1.091610 0.000000 19 H 2.152227 1.091899 1.776531 0.000000 20 H 2.156455 1.091431 1.768983 1.774550 0.000000 21 C 1.514348 2.522784 3.469333 2.758151 2.788314 22 H 2.155724 3.468674 4.298367 3.758399 3.780946 23 H 2.152284 2.770866 3.775243 3.100556 2.590893 24 H 2.145943 2.771915 3.762133 2.558267 3.151615 25 H 1.095485 2.143616 2.483038 3.050996 2.480632 26 H 4.774906 4.451217 4.007669 4.070176 5.471376 27 H 3.457089 3.390337 3.372286 2.888791 4.444761 28 H 3.637914 2.904320 2.452533 2.515367 3.835595 21 22 23 24 25 21 C 0.000000 22 H 1.090429 0.000000 23 H 1.090819 1.774538 0.000000 24 H 1.091752 1.770266 1.773124 0.000000 25 H 2.146717 2.478510 2.498263 3.051396 0.000000 26 H 5.780051 6.278568 6.617527 5.489949 5.434503 27 H 4.188175 4.673023 5.083366 3.785373 4.315673 28 H 4.708138 5.434214 5.357772 4.489178 4.336557 26 27 28 26 H 0.000000 27 H 1.774530 0.000000 28 H 1.763041 1.759009 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 -0.376049 -2.483239 -0.589870 2 6 0 -1.019778 -1.163826 -0.259461 3 6 0 -0.287590 0.025905 -0.314590 4 6 0 -0.882356 1.265723 -0.062402 5 6 0 -2.226508 1.290877 0.297739 6 6 0 -2.964434 0.120951 0.387341 7 6 0 -2.363050 -1.094359 0.095910 8 1 0 -2.942925 -2.009776 0.135605 9 1 0 -4.011266 0.157480 0.661818 10 1 0 -2.700295 2.247499 0.489071 11 6 0 -0.109753 2.549326 -0.215620 12 1 0 0.297081 2.891966 0.739270 13 1 0 0.720278 2.422626 -0.910420 14 1 0 -0.762596 3.336706 -0.593144 15 8 0 1.030842 -0.029775 -0.705807 16 6 0 1.995695 0.189717 0.331428 17 6 0 2.071566 -1.012786 1.258169 18 1 0 1.104103 -1.201418 1.727259 19 1 0 2.369632 -1.898603 0.693609 20 1 0 2.805272 -0.836329 2.046687 21 6 0 3.311128 0.467707 -0.365427 22 1 0 3.223857 1.335645 -1.019723 23 1 0 4.096598 0.655776 0.367752 24 1 0 3.597899 -0.393978 -0.971382 25 1 0 1.693398 1.068524 0.911430 26 1 0 -1.125630 -3.191655 -0.942695 27 1 0 0.388193 -2.363371 -1.356512 28 1 0 0.106440 -2.918867 0.288527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3979500 0.7743782 0.5596512 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 724.1686058399 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= 1.79D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 8.12D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001032 0.000405 -0.000682 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) = -503.954819660 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000054813 0.000047914 -0.000078306 2 6 0.000213276 -0.000083098 0.000073330 3 6 -0.000433039 -0.000050907 -0.000083619 4 6 -0.000013237 0.000058035 0.000109650 5 6 0.000017884 0.000030540 -0.000058425 6 6 0.000051631 -0.000014776 -0.000124452 7 6 -0.000057371 -0.000034780 0.000123457 8 1 0.000033461 -0.000006907 0.000024319 9 1 0.000042409 0.000001337 0.000004140 10 1 -0.000004881 0.000006849 -0.000036553 11 6 -0.000004059 0.000060798 0.000004589 12 1 0.000020816 0.000039845 -0.000021678 13 1 -0.000011369 -0.000025917 -0.000012546 14 1 0.000012743 -0.000057145 -0.000002403 15 8 0.000153727 0.000642327 0.000189020 16 6 0.000049260 -0.000970280 -0.000227025 17 6 -0.000027407 0.000264593 0.000157928 18 1 0.000062615 -0.000065167 -0.000044996 19 1 0.000039541 -0.000104246 -0.000005187 20 1 0.000035647 0.000006822 0.000052514 21 6 -0.000036750 0.000138538 -0.000069089 22 1 -0.000030826 -0.000032210 0.000008309 23 1 0.000011636 0.000021399 -0.000022052 24 1 -0.000016205 -0.000022130 0.000030579 25 1 0.000019978 0.000141457 -0.000037340 26 1 0.000024879 -0.000018162 -0.000006205 27 1 -0.000048738 -0.000026005 0.000015411 28 1 -0.000050804 0.000051276 0.000036631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970280 RMS 0.000154026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594296 RMS 0.000083207 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= -4.60D-06 DEPred=-1.68D-06 R= 2.74D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 3.3162D-01 2.7628D-01 Trust test= 2.74D+00 RLast= 9.21D-02 DXMaxT set to 2.76D-01 ITU= 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00084 0.00554 0.00598 0.00684 0.01301 Eigenvalues --- 0.01497 0.01641 0.02051 0.02091 0.02134 Eigenvalues --- 0.02141 0.02161 0.02168 0.02216 0.04338 Eigenvalues --- 0.04727 0.05687 0.05757 0.05846 0.05864 Eigenvalues --- 0.06365 0.07174 0.07249 0.07299 0.07327 Eigenvalues --- 0.07910 0.15939 0.15945 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16013 0.16027 0.16075 Eigenvalues --- 0.16429 0.19357 0.19763 0.22095 0.23366 Eigenvalues --- 0.23695 0.24878 0.24975 0.25243 0.31011 Eigenvalues --- 0.31298 0.31701 0.32184 0.33846 0.34266 Eigenvalues --- 0.34352 0.34431 0.34472 0.34528 0.34552 Eigenvalues --- 0.34567 0.34578 0.34604 0.34643 0.34688 Eigenvalues --- 0.34700 0.35117 0.35146 0.35321 0.36693 Eigenvalues --- 0.40945 0.42482 0.45458 0.45938 0.46537 Eigenvalues --- 0.47446 0.49550 0.52461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.58907549D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30901 -0.41292 -1.07448 0.98482 0.19356 Iteration 1 RMS(Cart)= 0.00518861 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84365 0.00004 -0.00009 0.00010 0.00001 2.84366 R2 2.05990 -0.00003 -0.00008 0.00002 -0.00006 2.05983 R3 2.05813 -0.00005 -0.00005 -0.00004 -0.00009 2.05804 R4 2.06504 -0.00007 -0.00021 0.00004 -0.00017 2.06487 R5 2.64197 -0.00009 -0.00033 -0.00002 -0.00035 2.64162 R6 2.62903 0.00000 0.00006 0.00001 0.00007 2.62910 R7 2.64190 0.00002 -0.00018 0.00032 0.00014 2.64204 R8 2.60098 0.00020 0.00075 -0.00012 0.00063 2.60161 R9 2.63010 -0.00011 -0.00005 -0.00015 -0.00020 2.62990 R10 2.84592 -0.00001 -0.00013 0.00003 -0.00010 2.84582 R11 2.61936 -0.00008 -0.00009 -0.00002 -0.00011 2.61925 R12 2.04947 -0.00004 -0.00008 -0.00001 -0.00009 2.04938 R13 2.62092 -0.00015 -0.00016 -0.00016 -0.00032 2.62060 R14 2.04626 -0.00003 -0.00008 0.00001 -0.00007 2.04619 R15 2.04913 -0.00004 -0.00009 0.00000 -0.00009 2.04904 R16 2.06554 -0.00003 -0.00010 0.00003 -0.00007 2.06547 R17 2.05950 -0.00002 0.00008 -0.00008 0.00000 2.05950 R18 2.06032 -0.00004 -0.00009 -0.00001 -0.00010 2.06022 R19 2.70896 0.00059 0.00250 -0.00019 0.00230 2.71126 R20 2.87252 -0.00021 -0.00103 0.00005 -0.00098 2.87154 R21 2.86170 -0.00003 -0.00024 0.00010 -0.00014 2.86157 R22 2.07017 -0.00008 -0.00039 0.00010 -0.00030 2.06987 R23 2.06284 -0.00006 -0.00015 -0.00001 -0.00017 2.06268 R24 2.06339 -0.00003 -0.00010 0.00002 -0.00008 2.06331 R25 2.06251 0.00001 0.00012 -0.00001 0.00011 2.06262 R26 2.06061 -0.00003 -0.00010 0.00000 -0.00010 2.06051 R27 2.06135 -0.00001 0.00004 -0.00001 0.00003 2.06138 R28 2.06311 -0.00004 -0.00017 0.00003 -0.00014 2.06297 A1 1.92488 0.00002 0.00011 0.00004 0.00015 1.92503 A2 1.93718 0.00001 -0.00009 0.00009 0.00000 1.93718 A3 1.94112 -0.00002 0.00002 -0.00022 -0.00020 1.94092 A4 1.90310 -0.00002 0.00005 -0.00011 -0.00006 1.90304 A5 1.88044 -0.00002 0.00009 -0.00019 -0.00010 1.88034 A6 1.87536 0.00002 -0.00017 0.00038 0.00021 1.87557 A7 2.11000 0.00017 0.00005 0.00041 0.00046 2.11046 A8 2.10937 -0.00013 0.00013 -0.00048 -0.00034 2.10903 A9 2.06377 -0.00005 -0.00019 0.00006 -0.00013 2.06364 A10 2.12323 0.00002 0.00047 -0.00029 0.00019 2.12341 A11 2.06968 0.00014 -0.00016 0.00036 0.00019 2.06988 A12 2.08825 -0.00016 -0.00032 -0.00009 -0.00040 2.08785 A13 2.06414 -0.00003 -0.00037 0.00018 -0.00018 2.06396 A14 2.11679 -0.00003 -0.00007 0.00003 -0.00005 2.11674 A15 2.10178 0.00006 0.00044 -0.00021 0.00023 2.10201 A16 2.11253 0.00000 0.00007 -0.00007 0.00001 2.11254 A17 2.07544 0.00001 0.00003 0.00007 0.00010 2.07555 A18 2.09499 -0.00001 -0.00010 -0.00001 -0.00010 2.09489 A19 2.08883 0.00004 0.00012 0.00000 0.00012 2.08895 A20 2.09738 -0.00004 -0.00020 -0.00001 -0.00021 2.09717 A21 2.09672 0.00000 0.00009 0.00000 0.00008 2.09681 A22 2.11308 0.00001 -0.00011 0.00008 -0.00003 2.11305 A23 2.07548 -0.00001 0.00008 -0.00008 0.00000 2.07548 A24 2.09459 0.00000 0.00003 -0.00001 0.00002 2.09462 A25 1.94900 0.00001 0.00032 -0.00027 0.00004 1.94904 A26 1.93531 -0.00002 -0.00034 0.00017 -0.00017 1.93513 A27 1.92152 0.00003 0.00017 0.00009 0.00026 1.92178 A28 1.88590 -0.00002 -0.00041 0.00012 -0.00029 1.88561 A29 1.87443 -0.00003 -0.00015 -0.00012 -0.00027 1.87415 A30 1.89573 0.00002 0.00041 0.00003 0.00043 1.89617 A31 2.01847 0.00003 -0.00080 0.00044 -0.00036 2.01812 A32 1.93221 0.00028 0.00141 0.00076 0.00217 1.93439 A33 1.85439 -0.00022 -0.00186 0.00010 -0.00176 1.85262 A34 1.89672 -0.00007 -0.00152 0.00019 -0.00133 1.89539 A35 1.96320 -0.00002 0.00055 -0.00025 0.00030 1.96350 A36 1.90244 -0.00003 0.00094 -0.00044 0.00050 1.90294 A37 1.91354 0.00006 0.00033 -0.00033 0.00000 1.91354 A38 1.93313 0.00011 0.00120 -0.00004 0.00117 1.93429 A39 1.91790 0.00011 0.00098 0.00024 0.00122 1.91912 A40 1.92423 -0.00014 -0.00152 -0.00006 -0.00158 1.92264 A41 1.90068 -0.00004 0.00037 0.00006 0.00043 1.90111 A42 1.88943 -0.00002 -0.00047 -0.00011 -0.00058 1.88885 A43 1.89779 -0.00002 -0.00061 -0.00009 -0.00069 1.89710 A44 1.93126 -0.00005 -0.00051 0.00003 -0.00048 1.93079 A45 1.92607 0.00004 0.00041 0.00003 0.00044 1.92650 A46 1.91632 -0.00002 -0.00011 -0.00003 -0.00014 1.91618 A47 1.90044 0.00000 -0.00007 0.00001 -0.00005 1.90038 A48 1.89253 0.00003 0.00033 -0.00005 0.00028 1.89281 A49 1.89652 -0.00001 -0.00004 0.00001 -0.00004 1.89648 D1 -2.68488 0.00002 -0.00648 0.00517 -0.00131 -2.68619 D2 0.44530 0.00000 -0.00673 0.00454 -0.00219 0.44311 D3 -0.57382 0.00002 -0.00641 0.00512 -0.00129 -0.57510 D4 2.55636 0.00000 -0.00666 0.00449 -0.00217 2.55419 D5 1.51310 0.00004 -0.00667 0.00552 -0.00115 1.51195 D6 -1.63990 0.00001 -0.00692 0.00489 -0.00203 -1.64194 D7 3.09679 -0.00005 -0.00073 -0.00128 -0.00201 3.09478 D8 0.02378 -0.00003 -0.00055 -0.00101 -0.00155 0.02223 D9 -0.03368 -0.00002 -0.00049 -0.00067 -0.00115 -0.03483 D10 -3.10669 0.00000 -0.00031 -0.00039 -0.00069 -3.10738 D11 -3.12938 0.00004 0.00078 0.00098 0.00176 -3.12762 D12 0.00403 0.00002 0.00055 0.00053 0.00107 0.00510 D13 0.00109 0.00002 0.00054 0.00037 0.00091 0.00200 D14 3.13450 0.00000 0.00030 -0.00008 0.00022 3.13472 D15 0.04060 0.00001 -0.00001 0.00054 0.00053 0.04113 D16 -3.06783 0.00000 -0.00005 0.00050 0.00046 -3.06737 D17 3.11289 0.00000 -0.00019 0.00028 0.00009 3.11298 D18 0.00446 -0.00001 -0.00022 0.00024 0.00002 0.00448 D19 -1.88833 -0.00005 0.00134 0.00096 0.00231 -1.88602 D20 1.32044 -0.00004 0.00149 0.00124 0.00273 1.32317 D21 -0.01516 0.00001 0.00047 -0.00011 0.00036 -0.01479 D22 -3.13427 0.00000 0.00002 0.00011 0.00013 -3.13413 D23 3.09357 0.00002 0.00049 -0.00007 0.00043 3.09399 D24 -0.02555 0.00001 0.00005 0.00015 0.00020 -0.02535 D25 -1.67866 0.00003 0.00295 0.00015 0.00310 -1.67556 D26 0.42563 -0.00001 0.00242 0.00022 0.00264 0.42827 D27 2.52400 0.00003 0.00282 0.00042 0.00324 2.52724 D28 1.49681 0.00002 0.00294 0.00010 0.00304 1.49984 D29 -2.68209 -0.00001 0.00240 0.00018 0.00258 -2.67951 D30 -0.58372 0.00002 0.00280 0.00037 0.00318 -0.58054 D31 -0.01625 -0.00001 -0.00041 -0.00018 -0.00059 -0.01683 D32 -3.13383 0.00000 -0.00054 0.00037 -0.00016 -3.13399 D33 3.10262 -0.00001 0.00005 -0.00040 -0.00036 3.10226 D34 -0.01497 0.00001 -0.00008 0.00015 0.00007 -0.01489 D35 0.02348 0.00000 -0.00011 0.00005 -0.00006 0.02342 D36 -3.10984 0.00002 0.00013 0.00051 0.00063 -3.10920 D37 3.14108 -0.00001 0.00001 -0.00051 -0.00049 3.14058 D38 0.00776 0.00001 0.00025 -0.00005 0.00020 0.00796 D39 1.27408 -0.00004 -0.00603 -0.00169 -0.00772 1.26636 D40 -2.87261 -0.00004 -0.00571 -0.00149 -0.00720 -2.87981 D41 -0.81477 -0.00012 -0.00709 -0.00173 -0.00881 -0.82359 D42 -1.04713 -0.00008 0.00521 -0.00103 0.00418 -1.04295 D43 1.05365 0.00000 0.00710 -0.00083 0.00627 1.05992 D44 -3.13799 -0.00004 0.00601 -0.00083 0.00518 -3.13281 D45 -3.11880 0.00002 0.00624 -0.00150 0.00474 -3.11405 D46 -1.01802 0.00011 0.00813 -0.00130 0.00683 -1.01119 D47 1.07353 0.00006 0.00704 -0.00130 0.00574 1.07927 D48 1.03828 -0.00002 0.00480 -0.00061 0.00419 1.04248 D49 3.13907 0.00007 0.00669 -0.00041 0.00628 -3.13784 D50 -1.05258 0.00002 0.00560 -0.00041 0.00519 -1.04738 D51 1.02694 -0.00011 0.00026 -0.00005 0.00020 1.02714 D52 3.13155 -0.00012 0.00011 0.00000 0.00011 3.13167 D53 -1.06151 -0.00011 0.00024 0.00001 0.00025 -1.06126 D54 -3.13950 0.00007 0.00110 0.00080 0.00190 -3.13760 D55 -1.03488 0.00007 0.00095 0.00086 0.00180 -1.03308 D56 1.05524 0.00007 0.00108 0.00086 0.00194 1.05718 D57 -1.01971 0.00006 0.00290 -0.00016 0.00274 -1.01698 D58 1.08490 0.00006 0.00275 -0.00011 0.00264 1.08755 D59 -3.10816 0.00006 0.00288 -0.00010 0.00278 -3.10538 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.021001 0.001800 NO RMS Displacement 0.005191 0.001200 NO Predicted change in Energy=-1.913742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018806 -0.065993 0.021444 2 6 0 -0.008276 -0.019335 1.525485 3 6 0 1.195922 -0.004298 2.235244 4 6 0 1.224807 0.094564 3.629551 5 6 0 0.012910 0.128836 4.312861 6 6 0 -1.193256 0.084349 3.631460 7 6 0 -1.197620 0.024663 2.245991 8 1 0 -2.138051 0.020051 1.706288 9 1 0 -2.127896 0.118983 4.177077 10 1 0 0.022654 0.212450 5.394076 11 6 0 2.526443 0.205259 4.378791 12 1 0 2.867171 -0.767732 4.741896 13 1 0 3.307271 0.619973 3.741558 14 1 0 2.405041 0.852766 5.247457 15 8 0 2.377393 -0.006245 1.528519 16 6 0 3.122571 -1.231629 1.568720 17 6 0 2.445188 -2.303753 0.731610 18 1 0 1.437151 -2.503982 1.099286 19 1 0 2.384710 -1.980750 -0.309623 20 1 0 3.015950 -3.233010 0.777071 21 6 0 4.511596 -0.896471 1.067410 22 1 0 4.970141 -0.128571 1.691097 23 1 0 5.144299 -1.784992 1.078975 24 1 0 4.454594 -0.521562 0.043712 25 1 0 3.178643 -1.572443 2.608164 26 1 0 -0.936946 0.377250 -0.364160 27 1 0 0.834867 0.469539 -0.391493 28 1 0 0.032418 -1.095027 -0.342448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504801 0.000000 3 C 2.525921 1.397883 0.000000 4 C 3.819788 2.441426 1.398106 0.000000 5 C 4.295954 2.791392 2.394522 1.391683 0.000000 6 C 3.799230 2.418690 2.768655 2.418085 1.386046 7 C 2.519212 1.391260 2.393741 2.790569 2.397537 8 H 2.708746 2.137799 3.375761 3.874701 3.381227 9 H 4.663879 3.397479 3.851452 3.397205 2.145131 10 H 5.380002 3.875652 3.376648 2.138368 1.084487 11 C 5.053547 3.823166 2.531599 1.505945 2.515559 12 H 5.577093 4.378767 3.107927 2.162921 3.022369 13 H 5.037120 4.038879 2.667675 2.150641 3.379411 14 H 5.833554 4.520811 3.357075 2.141365 2.668302 15 O 2.831362 2.385706 1.376712 2.398531 3.655350 16 C 3.690665 3.357637 2.379616 3.099568 4.364764 17 C 3.403405 3.445038 3.018124 3.954658 4.965765 18 H 3.037325 2.905920 2.756268 3.633149 4.391725 19 H 3.090759 3.597381 3.434520 4.601021 5.607419 20 H 4.450922 4.475909 3.982882 4.734721 5.729054 21 C 4.723163 4.626925 3.626776 4.283654 5.641133 22 H 5.261297 4.982368 3.815268 4.223140 5.613737 23 H 5.543553 5.464974 4.483025 5.039899 6.360181 24 H 4.496592 4.729174 3.960974 4.865118 6.194934 25 H 4.379976 3.706857 2.555256 2.763986 3.977714 26 H 1.090017 2.142537 3.384022 4.550035 4.778960 27 H 1.089068 2.150509 2.693441 4.057271 4.787759 28 H 1.092681 2.155908 3.031159 4.314358 4.813535 6 7 8 9 10 6 C 0.000000 7 C 1.386761 0.000000 8 H 2.145475 1.084303 0.000000 9 H 1.082797 2.145554 2.472790 0.000000 10 H 2.145148 3.381533 4.278487 2.472790 0.000000 11 C 3.795956 4.295357 5.379041 4.659507 2.701816 12 H 4.294901 4.835282 5.906587 5.104506 3.078534 13 H 4.533625 4.783843 5.844123 5.475556 3.699405 14 H 4.018663 4.761692 5.820050 4.715047 2.471288 15 O 4.144888 3.646428 4.519018 5.227635 4.531572 16 C 4.961155 4.549836 5.409230 6.016235 5.131100 17 C 5.229765 4.580930 5.230310 6.217234 5.825679 18 H 4.475533 3.827662 4.418287 5.390946 5.274942 19 H 5.709520 4.835901 5.340643 6.700968 6.551459 20 H 6.072052 5.524882 6.165190 7.018194 6.492129 21 C 6.331010 5.901922 6.742847 7.401623 6.332482 22 H 6.465122 6.194566 7.109762 7.524859 6.189181 23 H 7.083376 6.697515 7.528900 8.130694 6.988641 24 H 6.718428 6.090641 6.820592 7.798986 6.986219 25 H 4.785979 4.672643 5.622869 5.786343 4.572462 26 H 4.014532 2.646726 2.420124 4.701904 5.839972 27 H 4.521704 3.359351 3.666192 5.456435 5.847956 28 H 4.322632 3.076803 3.186166 5.154307 5.883646 11 12 13 14 15 11 C 0.000000 12 H 1.093002 0.000000 13 H 1.089838 1.766378 0.000000 14 H 1.090222 1.759310 1.770860 0.000000 15 O 2.861993 3.338494 2.480799 3.816957 0.000000 16 C 3.211933 3.217061 2.860728 4.288666 1.434738 17 C 4.427604 4.315070 4.283823 5.509818 2.432735 18 H 4.391093 4.281136 4.498671 5.423273 2.703143 19 H 5.174935 5.217473 4.901728 6.237817 2.697682 20 H 5.003368 4.671142 4.870166 6.086963 3.374083 21 C 4.014958 4.027723 3.301676 4.997019 2.357954 22 H 3.647848 3.760104 2.744055 4.493379 2.600719 23 H 4.658654 4.431379 4.030865 5.642477 3.319910 24 H 4.799890 4.965224 4.036522 5.759202 2.604797 25 H 2.592433 2.301606 2.471399 3.666874 2.064125 26 H 5.875392 6.469475 5.910094 6.548682 3.835902 27 H 5.068223 5.657984 4.818456 5.866009 2.508426 28 H 5.495543 5.830394 5.508628 6.377324 3.191374 16 17 18 19 20 16 C 0.000000 17 C 1.519556 0.000000 18 H 2.163305 1.091521 0.000000 19 H 2.152624 1.091858 1.776701 0.000000 20 H 2.154901 1.091491 1.768590 1.774126 0.000000 21 C 1.514276 2.522546 3.469484 2.755997 2.789384 22 H 2.155279 3.468056 4.298236 3.757379 3.780456 23 H 2.152544 2.770375 3.776282 3.095458 2.591867 24 H 2.145723 2.772565 3.761541 2.557048 3.155861 25 H 1.095328 2.143414 2.485412 3.051315 2.477267 26 H 4.775373 4.452788 4.009926 4.073885 5.473734 27 H 3.459768 3.397887 3.380384 2.900454 4.453260 28 H 3.635968 2.904493 2.457036 2.513734 3.837415 21 22 23 24 25 21 C 0.000000 22 H 1.090376 0.000000 23 H 1.090833 1.774473 0.000000 24 H 1.091679 1.770341 1.773054 0.000000 25 H 2.146537 2.476942 2.499480 3.051035 0.000000 26 H 5.775670 6.274839 6.613582 5.481142 5.438206 27 H 4.184819 4.668555 5.080983 3.778109 4.319828 28 H 4.700016 5.426826 5.350497 4.475893 4.339673 26 27 28 26 H 0.000000 27 H 1.774425 0.000000 28 H 1.762878 1.759032 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 -0.372716 -2.482764 -0.592241 2 6 0 -1.017506 -1.164379 -0.259776 3 6 0 -0.287499 0.026462 -0.315112 4 6 0 -0.884253 1.265473 -0.063244 5 6 0 -2.228196 1.288300 0.297419 6 6 0 -2.963789 0.117071 0.388244 7 6 0 -2.360590 -1.097165 0.096893 8 1 0 -2.938899 -2.013497 0.137004 9 1 0 -4.010488 0.152008 0.663290 10 1 0 -2.703776 2.244045 0.488432 11 6 0 -0.113801 2.550202 -0.217334 12 1 0 0.295472 2.892319 0.736659 13 1 0 0.714522 2.425054 -0.914446 14 1 0 -0.768582 3.337343 -0.591841 15 8 0 1.031237 -0.026671 -0.706840 16 6 0 1.996481 0.191907 0.331909 17 6 0 2.068317 -1.006280 1.263701 18 1 0 1.099594 -1.193472 1.730554 19 1 0 2.370069 -1.894863 0.705561 20 1 0 2.798794 -0.824821 2.054163 21 6 0 3.312579 0.462716 -0.366361 22 1 0 3.227932 1.329214 -1.022819 23 1 0 4.099489 0.649809 0.365544 24 1 0 3.595411 -0.401763 -0.970054 25 1 0 1.696654 1.074367 0.907331 26 1 0 -1.122088 -3.192353 -0.943042 27 1 0 0.389130 -2.361618 -1.360995 28 1 0 0.112706 -2.917664 0.284787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3976189 0.7741578 0.5598910 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 724.1372169632 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= 1.79D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 8.12D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000344 0.000138 -0.000396 Ang= 0.06 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) = -503.954824084 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000009246 -0.000012422 -0.000020392 2 6 0.000069888 -0.000022186 0.000038992 3 6 -0.000056272 -0.000017683 -0.000116022 4 6 -0.000022290 0.000025885 0.000043867 5 6 0.000034718 0.000012325 0.000004942 6 6 -0.000010143 -0.000006918 -0.000036554 7 6 -0.000041435 -0.000000543 0.000038510 8 1 0.000007416 -0.000010234 0.000009086 9 1 0.000007077 -0.000005463 0.000008932 10 1 0.000004696 0.000005930 -0.000006939 11 6 0.000023124 0.000012135 -0.000025247 12 1 0.000013792 0.000004521 -0.000013158 13 1 -0.000001318 -0.000008692 -0.000010849 14 1 0.000003877 -0.000010280 -0.000002585 15 8 0.000069086 0.000035462 0.000106276 16 6 -0.000077797 -0.000116105 -0.000066795 17 6 -0.000020451 0.000101110 0.000054367 18 1 0.000006666 -0.000012841 -0.000009244 19 1 0.000002645 -0.000018908 -0.000009436 20 1 0.000016015 0.000005985 0.000017944 21 6 0.000015267 0.000040268 -0.000025767 22 1 -0.000004813 -0.000002982 -0.000006882 23 1 -0.000004401 0.000009457 -0.000009068 24 1 -0.000008148 -0.000000060 -0.000001315 25 1 0.000001679 0.000031025 0.000029920 26 1 0.000005778 -0.000001643 0.000013557 27 1 -0.000003184 -0.000033353 0.000003121 28 1 -0.000022227 -0.000003789 -0.000009258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116105 RMS 0.000034353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104701 RMS 0.000022505 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= -4.42D-06 DEPred=-1.91D-06 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 4.6464D-01 7.4519D-02 Trust test= 2.31D+00 RLast= 2.48D-02 DXMaxT set to 2.76D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00074 0.00436 0.00591 0.00668 0.01043 Eigenvalues --- 0.01500 0.01562 0.02050 0.02083 0.02130 Eigenvalues --- 0.02142 0.02162 0.02169 0.02259 0.04339 Eigenvalues --- 0.04590 0.05492 0.05759 0.05794 0.05855 Eigenvalues --- 0.06337 0.07174 0.07251 0.07269 0.07330 Eigenvalues --- 0.07780 0.15339 0.15970 0.15994 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16036 0.16044 0.16088 Eigenvalues --- 0.16149 0.17735 0.19825 0.22087 0.23462 Eigenvalues --- 0.23793 0.24940 0.25069 0.25489 0.29956 Eigenvalues --- 0.31193 0.31714 0.32186 0.33618 0.34322 Eigenvalues --- 0.34417 0.34432 0.34492 0.34527 0.34553 Eigenvalues --- 0.34566 0.34585 0.34593 0.34652 0.34674 Eigenvalues --- 0.34690 0.35134 0.35157 0.35335 0.37442 Eigenvalues --- 0.38748 0.42455 0.42827 0.45918 0.46416 Eigenvalues --- 0.47880 0.49130 0.54917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.75536018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01428 0.66502 -1.04771 0.19918 0.16924 Iteration 1 RMS(Cart)= 0.00506860 RMS(Int)= 0.00003135 Iteration 2 RMS(Cart)= 0.00003336 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84366 0.00002 0.00003 0.00015 0.00018 2.84384 R2 2.05983 -0.00001 0.00004 -0.00003 0.00002 2.05985 R3 2.05804 -0.00001 -0.00013 -0.00004 -0.00017 2.05787 R4 2.06487 0.00000 0.00004 0.00003 0.00006 2.06493 R5 2.64162 -0.00005 -0.00026 -0.00001 -0.00027 2.64134 R6 2.62910 0.00003 0.00013 0.00007 0.00020 2.62930 R7 2.64204 -0.00002 -0.00008 0.00022 0.00013 2.64217 R8 2.60161 -0.00005 0.00035 -0.00021 0.00014 2.60175 R9 2.62990 -0.00003 -0.00016 -0.00008 -0.00024 2.62966 R10 2.84582 0.00000 -0.00013 0.00009 -0.00003 2.84579 R11 2.61925 0.00002 0.00006 0.00005 0.00011 2.61936 R12 2.04938 -0.00001 -0.00003 -0.00001 -0.00005 2.04934 R13 2.62060 -0.00002 -0.00020 -0.00005 -0.00025 2.62035 R14 2.04619 0.00000 -0.00002 0.00001 -0.00002 2.04617 R15 2.04904 -0.00001 -0.00001 -0.00001 -0.00002 2.04901 R16 2.06547 0.00000 -0.00002 0.00001 -0.00001 2.06547 R17 2.05950 0.00000 0.00003 -0.00007 -0.00003 2.05946 R18 2.06022 -0.00001 -0.00003 -0.00001 -0.00004 2.06018 R19 2.71126 -0.00006 0.00098 -0.00055 0.00043 2.71169 R20 2.87154 -0.00008 -0.00032 -0.00009 -0.00041 2.87113 R21 2.86157 0.00002 -0.00011 0.00011 0.00000 2.86157 R22 2.06987 0.00002 -0.00007 0.00011 0.00005 2.06991 R23 2.06268 -0.00001 -0.00009 0.00000 -0.00009 2.06258 R24 2.06331 0.00001 -0.00004 0.00003 -0.00001 2.06331 R25 2.06262 0.00000 0.00003 -0.00001 0.00001 2.06263 R26 2.06051 -0.00001 -0.00004 0.00000 -0.00004 2.06048 R27 2.06138 -0.00001 0.00004 -0.00005 -0.00001 2.06136 R28 2.06297 0.00000 -0.00005 0.00002 -0.00003 2.06294 A1 1.92503 -0.00001 0.00001 -0.00007 -0.00006 1.92496 A2 1.93718 0.00000 0.00003 0.00011 0.00014 1.93732 A3 1.94092 0.00002 -0.00038 0.00009 -0.00030 1.94062 A4 1.90304 0.00001 -0.00005 -0.00002 -0.00007 1.90296 A5 1.88034 -0.00001 -0.00014 -0.00013 -0.00028 1.88007 A6 1.87557 -0.00001 0.00055 0.00002 0.00058 1.87614 A7 2.11046 0.00002 0.00064 0.00017 0.00081 2.11127 A8 2.10903 -0.00001 -0.00047 -0.00019 -0.00067 2.10836 A9 2.06364 -0.00002 -0.00016 0.00002 -0.00014 2.06350 A10 2.12341 0.00002 0.00023 -0.00015 0.00009 2.12350 A11 2.06988 0.00008 0.00052 0.00032 0.00084 2.07071 A12 2.08785 -0.00010 -0.00069 -0.00021 -0.00090 2.08695 A13 2.06396 0.00001 -0.00007 0.00013 0.00006 2.06402 A14 2.11674 -0.00008 -0.00030 -0.00013 -0.00043 2.11631 A15 2.10201 0.00007 0.00039 0.00000 0.00039 2.10240 A16 2.11254 -0.00002 -0.00003 -0.00007 -0.00011 2.11243 A17 2.07555 0.00001 0.00005 0.00005 0.00010 2.07564 A18 2.09489 0.00001 -0.00001 0.00002 0.00001 2.09490 A19 2.08895 0.00000 0.00004 0.00001 0.00006 2.08900 A20 2.09717 -0.00001 -0.00008 -0.00001 -0.00009 2.09708 A21 2.09681 0.00000 0.00005 -0.00001 0.00004 2.09685 A22 2.11305 0.00000 0.00002 0.00005 0.00007 2.11312 A23 2.07548 0.00000 -0.00005 -0.00006 -0.00010 2.07538 A24 2.09462 0.00000 0.00002 0.00001 0.00003 2.09465 A25 1.94904 0.00000 -0.00002 -0.00018 -0.00020 1.94884 A26 1.93513 -0.00001 -0.00020 0.00011 -0.00008 1.93505 A27 1.92178 0.00001 0.00013 0.00010 0.00024 1.92202 A28 1.88561 -0.00001 -0.00020 0.00000 -0.00020 1.88542 A29 1.87415 0.00000 0.00005 -0.00010 -0.00005 1.87411 A30 1.89617 0.00001 0.00024 0.00005 0.00029 1.89646 A31 2.01812 -0.00006 -0.00090 0.00032 -0.00058 2.01754 A32 1.93439 0.00001 0.00012 0.00034 0.00046 1.93485 A33 1.85262 -0.00003 -0.00053 -0.00011 -0.00064 1.85198 A34 1.89539 -0.00001 -0.00072 0.00017 -0.00055 1.89485 A35 1.96350 0.00002 0.00025 -0.00013 0.00012 1.96362 A36 1.90294 0.00000 0.00058 -0.00016 0.00042 1.90336 A37 1.91354 0.00001 0.00024 -0.00010 0.00014 1.91368 A38 1.93429 0.00003 0.00041 0.00009 0.00050 1.93479 A39 1.91912 0.00002 0.00011 0.00018 0.00028 1.91940 A40 1.92264 -0.00004 -0.00041 -0.00020 -0.00062 1.92202 A41 1.90111 -0.00001 -0.00002 0.00005 0.00003 1.90114 A42 1.88885 0.00000 -0.00004 -0.00004 -0.00008 1.88877 A43 1.89710 0.00000 -0.00005 -0.00007 -0.00012 1.89698 A44 1.93079 0.00000 -0.00022 0.00008 -0.00014 1.93065 A45 1.92650 0.00000 0.00017 -0.00008 0.00009 1.92659 A46 1.91618 -0.00001 0.00001 -0.00003 -0.00001 1.91617 A47 1.90038 0.00000 -0.00005 0.00003 -0.00002 1.90037 A48 1.89281 0.00000 0.00014 -0.00004 0.00011 1.89291 A49 1.89648 0.00000 -0.00005 0.00003 -0.00002 1.89646 D1 -2.68619 0.00002 0.01296 0.00282 0.01578 -2.67040 D2 0.44311 0.00002 0.01401 0.00234 0.01635 0.45946 D3 -0.57510 0.00002 0.01292 0.00282 0.01574 -0.55937 D4 2.55419 0.00002 0.01397 0.00233 0.01630 2.57050 D5 1.51195 0.00002 0.01338 0.00297 0.01636 1.52831 D6 -1.64194 0.00002 0.01443 0.00249 0.01692 -1.62501 D7 3.09478 0.00001 0.00174 -0.00045 0.00129 3.09606 D8 0.02223 0.00002 0.00064 0.00024 0.00088 0.02311 D9 -0.03483 0.00001 0.00072 0.00002 0.00074 -0.03410 D10 -3.10738 0.00002 -0.00038 0.00071 0.00033 -3.10705 D11 -3.12762 -0.00001 -0.00101 0.00029 -0.00072 -3.12834 D12 0.00510 0.00000 -0.00103 0.00040 -0.00063 0.00448 D13 0.00200 -0.00001 0.00002 -0.00018 -0.00016 0.00184 D14 3.13472 0.00000 0.00000 -0.00007 -0.00007 3.13465 D15 0.04113 -0.00001 -0.00094 0.00007 -0.00087 0.04025 D16 -3.06737 -0.00002 -0.00168 -0.00006 -0.00174 -3.06911 D17 3.11298 -0.00001 0.00021 -0.00060 -0.00039 3.11258 D18 0.00448 -0.00002 -0.00053 -0.00073 -0.00126 0.00322 D19 -1.88602 0.00001 0.00445 0.00045 0.00490 -1.88113 D20 1.32317 0.00000 0.00334 0.00112 0.00446 1.32763 D21 -0.01479 0.00001 0.00044 0.00000 0.00044 -0.01435 D22 -3.13413 0.00000 0.00006 0.00008 0.00014 -3.13399 D23 3.09399 0.00001 0.00116 0.00012 0.00128 3.09528 D24 -0.02535 0.00001 0.00079 0.00020 0.00099 -0.02436 D25 -1.67556 0.00002 0.00140 0.00047 0.00186 -1.67370 D26 0.42827 0.00000 0.00099 0.00043 0.00143 0.42969 D27 2.52724 0.00001 0.00125 0.00064 0.00189 2.52913 D28 1.49984 0.00001 0.00065 0.00034 0.00098 1.50083 D29 -2.67951 -0.00001 0.00025 0.00030 0.00055 -2.67897 D30 -0.58054 0.00000 0.00050 0.00051 0.00101 -0.57953 D31 -0.01683 0.00000 0.00027 -0.00015 0.00012 -0.01672 D32 -3.13399 0.00000 -0.00021 0.00011 -0.00010 -3.13409 D33 3.10226 0.00001 0.00065 -0.00024 0.00041 3.10268 D34 -0.01489 0.00000 0.00018 0.00002 0.00020 -0.01470 D35 0.02342 0.00000 -0.00050 0.00025 -0.00026 0.02316 D36 -3.10920 -0.00001 -0.00048 0.00014 -0.00035 -3.10955 D37 3.14058 0.00000 -0.00003 -0.00001 -0.00004 3.14054 D38 0.00796 0.00000 -0.00001 -0.00012 -0.00014 0.00782 D39 1.26636 -0.00002 -0.00387 -0.00080 -0.00468 1.26168 D40 -2.87981 -0.00001 -0.00384 -0.00083 -0.00467 -2.88448 D41 -0.82359 -0.00003 -0.00421 -0.00092 -0.00513 -0.82871 D42 -1.04295 -0.00001 0.00004 -0.00035 -0.00031 -1.04326 D43 1.05992 0.00001 0.00035 -0.00012 0.00023 1.06015 D44 -3.13281 0.00000 0.00009 -0.00022 -0.00013 -3.13294 D45 -3.11405 0.00001 0.00047 -0.00036 0.00011 -3.11394 D46 -1.01119 0.00003 0.00078 -0.00013 0.00065 -1.01054 D47 1.07927 0.00002 0.00052 -0.00023 0.00029 1.07956 D48 1.04248 -0.00001 -0.00041 -0.00003 -0.00044 1.04204 D49 -3.13784 0.00001 -0.00009 0.00020 0.00010 -3.13774 D50 -1.04738 -0.00001 -0.00036 0.00010 -0.00026 -1.04764 D51 1.02714 -0.00001 -0.00084 0.00037 -0.00047 1.02667 D52 3.13167 -0.00001 -0.00094 0.00042 -0.00053 3.13114 D53 -1.06126 -0.00001 -0.00089 0.00039 -0.00051 -1.06176 D54 -3.13760 0.00000 -0.00090 0.00064 -0.00026 -3.13786 D55 -1.03308 0.00000 -0.00100 0.00069 -0.00032 -1.03339 D56 1.05718 0.00000 -0.00095 0.00066 -0.00029 1.05689 D57 -1.01698 0.00001 0.00017 0.00028 0.00046 -1.01652 D58 1.08755 0.00002 0.00007 0.00033 0.00040 1.08795 D59 -3.10538 0.00001 0.00012 0.00030 0.00042 -3.10496 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.029951 0.001800 NO RMS Displacement 0.005070 0.001200 NO Predicted change in Energy=-1.949787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016769 -0.068629 0.021506 2 6 0 -0.006424 -0.020320 1.525591 3 6 0 1.196989 -0.003288 2.236350 4 6 0 1.224592 0.095604 3.630752 5 6 0 0.012233 0.128919 4.313030 6 6 0 -1.193326 0.082954 3.630536 7 6 0 -1.196460 0.022598 2.245223 8 1 0 -2.136408 0.016504 1.704716 9 1 0 -2.128433 0.116768 4.175388 10 1 0 0.020937 0.212676 5.394218 11 6 0 2.525852 0.206190 4.380627 12 1 0 2.867076 -0.767181 4.742236 13 1 0 3.306608 0.622137 3.744138 14 1 0 2.403848 0.852157 5.250328 15 8 0 2.379746 -0.003730 1.531636 16 6 0 3.123117 -1.230568 1.568866 17 6 0 2.442847 -2.300902 0.732201 18 1 0 1.435362 -2.500786 1.101436 19 1 0 2.380826 -1.977219 -0.308726 20 1 0 3.013041 -3.230596 0.775992 21 6 0 4.511382 -0.896165 1.064953 22 1 0 4.971775 -0.129254 1.688464 23 1 0 5.143415 -1.785181 1.074390 24 1 0 4.452555 -0.520298 0.041727 25 1 0 3.180870 -1.571977 2.608049 26 1 0 -0.928058 0.387694 -0.365116 27 1 0 0.844828 0.453690 -0.391663 28 1 0 0.018867 -1.098905 -0.340829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504896 0.000000 3 C 2.526462 1.397738 0.000000 4 C 3.820289 2.441422 1.398177 0.000000 5 C 4.296166 2.791493 2.394520 1.391556 0.000000 6 C 3.798995 2.418717 2.768537 2.417951 1.386104 7 C 2.518911 1.391366 2.393606 2.790433 2.397513 8 H 2.708009 2.137820 3.375583 3.874558 3.381212 9 H 4.663500 3.397519 3.851326 3.397036 2.145121 10 H 5.380203 3.875733 3.376665 2.138295 1.084462 11 C 5.053947 3.822951 2.531340 1.505927 2.515714 12 H 5.575825 4.377397 3.106797 2.162764 3.022804 13 H 5.037855 4.038674 2.667410 2.150554 3.379321 14 H 5.835050 4.521536 3.357433 2.141504 2.668599 15 O 2.833370 2.386235 1.376784 2.398027 3.654978 16 C 3.688267 3.355682 2.379437 3.100726 4.365345 17 C 3.396740 3.439396 3.015569 3.953350 4.963290 18 H 3.031554 2.900235 2.753606 3.630854 4.388050 19 H 3.082244 3.590701 3.431513 4.599234 5.604166 20 H 4.443763 4.470451 3.980730 4.734111 5.727288 21 C 4.719931 4.624918 3.626927 4.286014 5.642973 22 H 5.260038 4.982054 3.816419 4.226633 5.617122 23 H 5.539189 5.462523 4.483254 5.042768 6.362515 24 H 4.492135 4.725921 3.960098 4.866228 6.195319 25 H 4.378944 3.706507 2.556312 2.766544 3.979983 26 H 1.090025 2.142583 3.381763 4.548207 4.778720 27 H 1.088978 2.150623 2.690594 4.056139 4.788823 28 H 1.092715 2.155808 3.038125 4.319037 4.813107 6 7 8 9 10 6 C 0.000000 7 C 1.386630 0.000000 8 H 2.145368 1.084291 0.000000 9 H 1.082789 2.145455 2.472718 0.000000 10 H 2.145189 3.381472 4.278440 2.472759 0.000000 11 C 3.796065 4.295260 5.378954 4.659666 2.702222 12 H 4.294819 4.834372 5.905552 5.104684 3.079887 13 H 4.533545 4.783703 5.844011 5.475495 3.699467 14 H 4.019335 4.762461 5.820962 4.715704 2.471417 15 O 4.144844 3.646800 4.519515 5.227583 4.531043 16 C 4.960595 4.548256 5.407056 6.015650 5.132230 17 C 5.225406 4.575199 5.223575 6.212669 5.823926 18 H 4.470129 3.821283 4.411149 5.385295 5.271759 19 H 5.704091 4.828965 5.332381 6.695183 6.548914 20 H 6.068077 5.519222 6.158166 7.013950 6.491288 21 C 6.331239 5.900562 6.740577 7.401891 6.335310 22 H 6.467236 6.195173 7.109696 7.527169 6.193571 23 H 7.083650 6.695740 7.525902 8.131013 6.992290 24 H 6.717100 6.087816 6.816754 7.797590 6.987535 25 H 4.787261 4.672829 5.622520 5.787669 4.575248 26 H 4.016027 2.649379 2.425304 4.704304 5.839619 27 H 4.524334 3.362419 3.670654 5.460013 5.849213 28 H 4.317168 3.069602 3.173894 5.146355 5.883113 11 12 13 14 15 11 C 0.000000 12 H 1.092999 0.000000 13 H 1.089821 1.766237 0.000000 14 H 1.090201 1.759259 1.771015 0.000000 15 O 2.860448 3.335911 2.479103 3.815992 0.000000 16 C 3.213565 3.217229 2.863214 4.290484 1.434963 17 C 4.427574 4.314238 4.285091 5.509697 2.433120 18 H 4.389758 4.279090 4.498675 5.421576 2.704111 19 H 5.174779 5.216593 4.903002 6.237706 2.698442 20 H 5.004223 4.671275 4.872332 6.087665 3.374125 21 C 4.018857 4.030234 3.306774 5.001569 2.357564 22 H 3.652781 3.763274 2.750121 4.499366 2.599802 23 H 4.663518 4.435215 4.036904 5.647941 3.319715 24 H 4.802710 4.966838 4.040569 5.762843 2.604460 25 H 2.594795 2.302372 2.473993 3.669036 2.063943 26 H 5.872352 6.466980 5.905365 6.546032 3.833073 27 H 5.065752 5.651277 4.815972 5.866973 2.502855 28 H 5.502763 5.836085 5.518894 6.384028 3.206132 16 17 18 19 20 16 C 0.000000 17 C 1.519338 0.000000 18 H 2.163437 1.091473 0.000000 19 H 2.152635 1.091854 1.776676 0.000000 20 H 2.154269 1.091499 1.768504 1.774052 0.000000 21 C 1.514277 2.522469 3.469587 2.755892 2.788923 22 H 2.155164 3.467848 4.298253 3.757228 3.779889 23 H 2.152604 2.770583 3.776569 3.095446 2.591671 24 H 2.145704 2.772405 3.761485 2.556853 3.155481 25 H 1.095352 2.143551 2.485833 3.051535 2.477018 26 H 4.771905 4.449231 4.009968 4.067518 5.470504 27 H 3.445432 3.377057 3.362588 2.876715 4.431538 28 H 3.647005 2.910648 2.460052 2.520182 3.841416 21 22 23 24 25 21 C 0.000000 22 H 1.090357 0.000000 23 H 1.090827 1.774441 0.000000 24 H 1.091663 1.770380 1.773022 0.000000 25 H 2.146655 2.476777 2.499830 3.051101 0.000000 26 H 5.768961 6.268370 6.607295 5.471834 5.437215 27 H 4.169828 4.658159 5.063566 3.761938 4.307979 28 H 4.711690 5.439628 5.360486 4.487620 4.349476 26 27 28 26 H 0.000000 27 H 1.774312 0.000000 28 H 1.762734 1.759359 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 -0.368130 -2.482437 -0.591790 2 6 0 -1.014748 -1.164561 -0.260430 3 6 0 -0.287229 0.027622 -0.315987 4 6 0 -0.886214 1.265508 -0.063490 5 6 0 -2.230112 1.285868 0.296997 6 6 0 -2.963511 0.113176 0.387570 7 6 0 -2.358048 -1.099801 0.096292 8 1 0 -2.934543 -2.017255 0.136525 9 1 0 -4.010271 0.146167 0.662592 10 1 0 -2.707445 2.240642 0.488356 11 6 0 -0.117160 2.551258 -0.215879 12 1 0 0.292380 2.891932 0.738513 13 1 0 0.711011 2.427955 -0.913475 14 1 0 -0.772791 3.338563 -0.588485 15 8 0 1.031644 -0.021723 -0.708001 16 6 0 1.996132 0.193237 0.332515 17 6 0 2.065032 -1.006245 1.262507 18 1 0 1.095840 -1.192786 1.728535 19 1 0 2.366169 -1.894615 0.703703 20 1 0 2.795180 -0.826552 2.053685 21 6 0 3.313177 0.462738 -0.364476 22 1 0 3.230288 1.330191 -1.019864 23 1 0 4.099917 0.647689 0.368148 24 1 0 3.595018 -0.401465 -0.968999 25 1 0 1.696988 1.075590 0.908502 26 1 0 -1.114044 -3.188144 -0.957504 27 1 0 0.404742 -2.358506 -1.348879 28 1 0 0.103273 -2.923795 0.289690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3976398 0.7745637 0.5600348 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 724.1962178048 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= 8.12D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000303 0.000247 -0.000431 Ang= -0.07 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) = -503.954824547 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000002688 -0.000005269 0.000007176 2 6 0.000017649 -0.000005915 0.000004339 3 6 0.000052357 0.000024476 -0.000098081 4 6 -0.000015032 0.000001308 0.000044088 5 6 0.000037494 0.000004875 0.000025718 6 6 -0.000026474 0.000001367 -0.000009192 7 6 -0.000029796 -0.000008000 0.000007386 8 1 -0.000006570 -0.000010872 0.000002710 9 1 -0.000004950 -0.000002042 0.000009562 10 1 0.000004887 0.000004178 0.000006413 11 6 0.000015793 0.000010430 -0.000017041 12 1 0.000006385 -0.000001453 -0.000006368 13 1 0.000000894 0.000008054 -0.000004341 14 1 0.000002838 0.000005764 0.000001136 15 8 0.000014434 -0.000096046 0.000054040 16 6 -0.000085592 0.000131166 -0.000032374 17 6 0.000012354 -0.000010185 0.000008424 18 1 -0.000004551 -0.000000477 0.000001595 19 1 -0.000002153 -0.000007334 -0.000001837 20 1 0.000003817 -0.000006498 0.000001518 21 6 0.000028771 -0.000009899 -0.000004663 22 1 0.000001883 0.000006218 -0.000007827 23 1 -0.000000954 0.000004558 -0.000005637 24 1 -0.000010256 0.000005658 -0.000007484 25 1 0.000010736 -0.000012575 0.000020862 26 1 -0.000012459 -0.000011109 0.000004319 27 1 -0.000007051 -0.000006438 -0.000002575 28 1 -0.000001763 -0.000013941 -0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131166 RMS 0.000027103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097166 RMS 0.000013188 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= -4.62D-07 DEPred=-1.95D-06 R= 2.37D-01 Trust test= 2.37D-01 RLast= 4.16D-02 DXMaxT set to 2.76D-01 ITU= 0 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00124 0.00399 0.00588 0.00665 0.01022 Eigenvalues --- 0.01501 0.01553 0.02056 0.02082 0.02131 Eigenvalues --- 0.02141 0.02163 0.02168 0.02258 0.04426 Eigenvalues --- 0.04579 0.05476 0.05758 0.05794 0.05855 Eigenvalues --- 0.06402 0.07168 0.07255 0.07262 0.07331 Eigenvalues --- 0.07764 0.15125 0.15966 0.15991 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16027 0.16045 0.16069 Eigenvalues --- 0.16125 0.17565 0.19882 0.22073 0.23461 Eigenvalues --- 0.24083 0.24929 0.25093 0.25551 0.29882 Eigenvalues --- 0.31130 0.31709 0.32096 0.33568 0.34295 Eigenvalues --- 0.34369 0.34441 0.34445 0.34527 0.34552 Eigenvalues --- 0.34571 0.34583 0.34598 0.34634 0.34674 Eigenvalues --- 0.34691 0.35117 0.35146 0.35316 0.37170 Eigenvalues --- 0.37325 0.42364 0.42822 0.45927 0.46414 Eigenvalues --- 0.47576 0.49500 0.52793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.19362089D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03097 -0.16391 0.07844 -0.10510 0.15960 Iteration 1 RMS(Cart)= 0.00151627 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84384 0.00000 -0.00004 0.00001 -0.00003 2.84381 R2 2.05985 0.00000 -0.00002 0.00001 -0.00001 2.05984 R3 2.05787 0.00000 0.00005 -0.00001 0.00003 2.05790 R4 2.06493 0.00001 -0.00003 0.00002 -0.00001 2.06492 R5 2.64134 0.00001 0.00003 -0.00001 0.00002 2.64137 R6 2.62930 0.00004 -0.00003 0.00005 0.00002 2.62932 R7 2.64217 0.00004 -0.00004 0.00010 0.00006 2.64223 R8 2.60175 -0.00005 -0.00008 -0.00004 -0.00011 2.60163 R9 2.62966 0.00001 0.00006 -0.00002 0.00003 2.62969 R10 2.84579 0.00000 0.00000 0.00002 0.00002 2.84581 R11 2.61936 0.00004 -0.00002 0.00006 0.00005 2.61940 R12 2.04934 0.00000 0.00001 0.00000 0.00001 2.04935 R13 2.62035 0.00001 0.00006 -0.00001 0.00005 2.62040 R14 2.04617 0.00001 0.00001 0.00001 0.00002 2.04619 R15 2.04901 0.00001 0.00000 0.00001 0.00001 2.04902 R16 2.06547 0.00001 0.00001 0.00001 0.00001 2.06548 R17 2.05946 0.00000 0.00000 -0.00001 0.00000 2.05946 R18 2.06018 0.00000 0.00000 0.00001 0.00001 2.06019 R19 2.71169 -0.00010 -0.00010 -0.00013 -0.00024 2.71145 R20 2.87113 0.00001 -0.00003 0.00006 0.00003 2.87116 R21 2.86157 0.00002 0.00003 0.00005 0.00008 2.86165 R22 2.06991 0.00003 0.00000 0.00004 0.00005 2.06996 R23 2.06258 0.00000 0.00002 0.00000 0.00002 2.06260 R24 2.06331 0.00000 0.00001 0.00000 0.00001 2.06331 R25 2.06263 0.00001 0.00001 0.00001 0.00002 2.06265 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R28 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 A1 1.92496 -0.00001 -0.00001 -0.00001 -0.00001 1.92495 A2 1.93732 0.00000 -0.00005 0.00005 0.00000 1.93731 A3 1.94062 0.00001 0.00014 -0.00003 0.00011 1.94074 A4 1.90296 0.00000 0.00005 -0.00002 0.00003 1.90300 A5 1.88007 0.00000 0.00007 -0.00003 0.00004 1.88011 A6 1.87614 0.00000 -0.00021 0.00004 -0.00017 1.87597 A7 2.11127 0.00000 -0.00024 0.00007 -0.00017 2.11110 A8 2.10836 -0.00001 0.00021 -0.00009 0.00012 2.10848 A9 2.06350 0.00001 0.00003 0.00002 0.00005 2.06355 A10 2.12350 -0.00001 0.00000 -0.00004 -0.00004 2.12346 A11 2.07071 0.00004 -0.00015 0.00012 -0.00003 2.07068 A12 2.08695 -0.00003 0.00015 -0.00004 0.00010 2.08705 A13 2.06402 0.00001 -0.00001 0.00004 0.00002 2.06404 A14 2.11631 -0.00003 0.00003 -0.00005 -0.00002 2.11629 A15 2.10240 0.00002 -0.00002 0.00001 0.00000 2.10240 A16 2.11243 -0.00001 0.00001 -0.00001 -0.00001 2.11242 A17 2.07564 0.00000 -0.00001 0.00001 0.00000 2.07565 A18 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A19 2.08900 0.00000 0.00000 0.00000 0.00000 2.08901 A20 2.09708 0.00000 0.00000 0.00001 0.00001 2.09709 A21 2.09685 0.00000 -0.00001 0.00000 -0.00001 2.09684 A22 2.11312 0.00000 -0.00003 0.00001 -0.00002 2.11310 A23 2.07538 0.00000 0.00003 -0.00002 0.00002 2.07540 A24 2.09465 0.00000 0.00000 0.00001 0.00000 2.09465 A25 1.94884 -0.00001 0.00003 -0.00005 -0.00002 1.94882 A26 1.93505 0.00000 0.00001 0.00002 0.00003 1.93508 A27 1.92202 0.00000 -0.00003 0.00002 0.00000 1.92201 A28 1.88542 0.00000 0.00001 0.00000 0.00001 1.88543 A29 1.87411 0.00000 -0.00001 -0.00001 -0.00001 1.87409 A30 1.89646 0.00000 -0.00001 0.00001 -0.00001 1.89645 A31 2.01754 0.00000 0.00008 0.00009 0.00018 2.01772 A32 1.93485 0.00001 -0.00001 0.00017 0.00017 1.93501 A33 1.85198 0.00001 0.00003 0.00009 0.00012 1.85210 A34 1.89485 0.00000 0.00005 0.00002 0.00007 1.89492 A35 1.96362 -0.00001 0.00001 -0.00008 -0.00007 1.96356 A36 1.90336 0.00000 -0.00007 -0.00010 -0.00017 1.90319 A37 1.91368 0.00000 0.00000 -0.00010 -0.00010 1.91357 A38 1.93479 0.00000 -0.00003 0.00002 -0.00001 1.93479 A39 1.91940 0.00000 0.00006 0.00002 0.00008 1.91948 A40 1.92202 0.00000 -0.00001 0.00001 0.00000 1.92203 A41 1.90114 0.00000 0.00004 -0.00003 0.00001 1.90115 A42 1.88877 0.00000 -0.00003 0.00000 -0.00003 1.88874 A43 1.89698 0.00000 -0.00004 -0.00003 -0.00006 1.89691 A44 1.93065 0.00001 0.00002 0.00002 0.00004 1.93068 A45 1.92659 0.00000 0.00001 0.00001 0.00002 1.92661 A46 1.91617 -0.00001 -0.00003 -0.00005 -0.00008 1.91609 A47 1.90037 0.00000 0.00001 0.00000 0.00001 1.90038 A48 1.89291 0.00000 -0.00001 0.00000 -0.00001 1.89290 A49 1.89646 0.00000 0.00001 0.00002 0.00003 1.89649 D1 -2.67040 0.00000 -0.00503 0.00037 -0.00466 -2.67507 D2 0.45946 0.00000 -0.00528 0.00052 -0.00476 0.45470 D3 -0.55937 0.00000 -0.00500 0.00037 -0.00463 -0.56400 D4 2.57050 0.00000 -0.00525 0.00052 -0.00473 2.56577 D5 1.52831 0.00000 -0.00521 0.00043 -0.00478 1.52353 D6 -1.62501 0.00000 -0.00546 0.00058 -0.00487 -1.62989 D7 3.09606 0.00001 -0.00031 0.00022 -0.00009 3.09597 D8 0.02311 0.00000 -0.00015 -0.00034 -0.00049 0.02261 D9 -0.03410 0.00001 -0.00007 0.00007 0.00000 -0.03409 D10 -3.10705 -0.00001 0.00009 -0.00049 -0.00040 -3.10745 D11 -3.12834 0.00000 0.00022 -0.00002 0.00021 -3.12813 D12 0.00448 0.00000 0.00028 -0.00010 0.00018 0.00466 D13 0.00184 0.00000 -0.00002 0.00013 0.00011 0.00195 D14 3.13465 0.00000 0.00004 0.00005 0.00009 3.13474 D15 0.04025 -0.00001 0.00011 -0.00019 -0.00008 0.04017 D16 -3.06911 -0.00001 0.00020 -0.00033 -0.00012 -3.06923 D17 3.11258 0.00001 -0.00006 0.00038 0.00032 3.11290 D18 0.00322 0.00000 0.00003 0.00025 0.00028 0.00350 D19 -1.88113 0.00000 -0.00126 0.00057 -0.00069 -1.88182 D20 1.32763 -0.00001 -0.00110 0.00002 -0.00108 1.32655 D21 -0.01435 0.00000 -0.00006 0.00012 0.00005 -0.01430 D22 -3.13399 0.00000 -0.00003 0.00004 0.00001 -3.13398 D23 3.09528 0.00001 -0.00015 0.00025 0.00009 3.09537 D24 -0.02436 0.00000 -0.00012 0.00017 0.00005 -0.02431 D25 -1.67370 0.00001 -0.00004 0.00063 0.00059 -1.67311 D26 0.42969 0.00000 0.00000 0.00061 0.00061 0.43031 D27 2.52913 0.00001 -0.00003 0.00065 0.00062 2.52976 D28 1.50083 0.00000 0.00006 0.00049 0.00055 1.50138 D29 -2.67897 0.00000 0.00009 0.00048 0.00057 -2.67839 D30 -0.57953 0.00000 0.00006 0.00052 0.00058 -0.57894 D31 -0.01672 0.00000 -0.00002 0.00008 0.00006 -0.01666 D32 -3.13409 0.00000 -0.00003 -0.00003 -0.00006 -3.13415 D33 3.10268 0.00000 -0.00006 0.00016 0.00010 3.10277 D34 -0.01470 0.00000 -0.00007 0.00005 -0.00002 -0.01471 D35 0.02316 0.00000 0.00007 -0.00021 -0.00014 0.02302 D36 -3.10955 0.00000 0.00001 -0.00013 -0.00012 -3.10967 D37 3.14054 0.00000 0.00007 -0.00010 -0.00003 3.14051 D38 0.00782 0.00000 0.00001 -0.00002 0.00000 0.00782 D39 1.26168 0.00000 0.00039 -0.00003 0.00036 1.26205 D40 -2.88448 0.00000 0.00042 0.00003 0.00045 -2.88402 D41 -0.82871 0.00000 0.00046 -0.00003 0.00043 -0.82828 D42 -1.04326 0.00001 0.00063 0.00025 0.00088 -1.04238 D43 1.06015 0.00000 0.00070 0.00023 0.00094 1.06109 D44 -3.13294 0.00000 0.00069 0.00022 0.00092 -3.13202 D45 -3.11394 0.00000 0.00059 0.00007 0.00066 -3.11328 D46 -1.01054 0.00000 0.00066 0.00006 0.00072 -1.00982 D47 1.07956 -0.00001 0.00065 0.00004 0.00070 1.08026 D48 1.04204 0.00001 0.00064 0.00032 0.00096 1.04300 D49 -3.13774 0.00000 0.00071 0.00031 0.00102 -3.13672 D50 -1.04764 0.00000 0.00070 0.00029 0.00100 -1.04665 D51 1.02667 0.00000 0.00035 0.00005 0.00040 1.02707 D52 3.13114 0.00000 0.00038 0.00008 0.00045 3.13159 D53 -1.06176 0.00000 0.00038 0.00007 0.00045 -1.06131 D54 -3.13786 0.00001 0.00037 0.00028 0.00065 -3.13721 D55 -1.03339 0.00001 0.00039 0.00030 0.00070 -1.03270 D56 1.05689 0.00001 0.00039 0.00030 0.00069 1.05758 D57 -1.01652 0.00000 0.00028 0.00003 0.00031 -1.01621 D58 1.08795 0.00000 0.00031 0.00005 0.00036 1.08830 D59 -3.10496 0.00000 0.00031 0.00005 0.00035 -3.10460 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009321 0.001800 NO RMS Displacement 0.001516 0.001200 NO Predicted change in Energy=-1.425793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017056 -0.067780 0.021363 2 6 0 -0.006708 -0.019873 1.525446 3 6 0 1.196838 -0.003083 2.236011 4 6 0 1.224624 0.095546 3.630459 5 6 0 0.012351 0.128942 4.312923 6 6 0 -1.193329 0.083247 3.630576 7 6 0 -1.196665 0.023017 2.245233 8 1 0 -2.136691 0.017023 1.704854 9 1 0 -2.128370 0.117066 4.175558 10 1 0 0.021218 0.212509 5.394130 11 6 0 2.526015 0.205721 4.380185 12 1 0 2.867368 -0.767890 4.741050 13 1 0 3.306640 0.622194 3.743881 14 1 0 2.404097 0.851049 5.250376 15 8 0 2.379402 -0.003988 1.531094 16 6 0 3.122969 -1.230541 1.568949 17 6 0 2.443154 -2.301595 0.732810 18 1 0 1.435365 -2.500985 1.101513 19 1 0 2.381943 -1.979006 -0.308507 20 1 0 3.013172 -3.231345 0.777932 21 6 0 4.511318 -0.896217 1.065086 22 1 0 4.971723 -0.129259 1.688532 23 1 0 5.143324 -1.785248 1.074595 24 1 0 4.452481 -0.520412 0.041835 25 1 0 3.180720 -1.571546 2.608290 26 1 0 -0.930503 0.384445 -0.364971 27 1 0 0.842087 0.458622 -0.391779 28 1 0 0.023402 -1.097722 -0.341404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504881 0.000000 3 C 2.526339 1.397751 0.000000 4 C 3.820212 2.441430 1.398208 0.000000 5 C 4.296167 2.791512 2.394578 1.391574 0.000000 6 C 3.799058 2.418734 2.768603 2.417984 1.386128 7 C 2.518991 1.391377 2.393663 2.790475 2.397558 8 H 2.708170 2.137843 3.375640 3.874604 3.381262 9 H 4.663599 3.397543 3.851400 3.397081 2.145156 10 H 5.380209 3.875758 3.376726 2.138317 1.084468 11 C 5.053845 3.822973 2.531363 1.505938 2.515736 12 H 5.575438 4.377209 3.106578 2.162763 3.023032 13 H 5.037872 4.038810 2.667566 2.150585 3.379267 14 H 5.835136 4.521681 3.357591 2.141512 2.668465 15 O 2.833085 2.386170 1.376723 2.398073 3.655020 16 C 3.688739 3.355964 2.379413 3.100330 4.365035 17 C 3.398341 3.440400 3.015969 3.953159 4.963217 18 H 3.032613 2.900899 2.753815 3.630696 4.388011 19 H 3.084931 3.592665 3.432684 4.599849 5.605001 20 H 4.445540 4.471242 3.980796 4.733288 5.726484 21 C 4.720364 4.625199 3.626918 4.285684 5.642703 22 H 5.260337 4.982303 3.816466 4.226390 5.616891 23 H 5.539722 5.462843 4.483275 5.042424 6.362214 24 H 4.492444 4.726099 3.959956 4.865870 6.195047 25 H 4.379415 3.706743 2.556259 2.765924 3.979447 26 H 1.090021 2.142555 3.382434 4.548790 4.778802 27 H 1.088996 2.150619 2.691524 4.056668 4.788671 28 H 1.092711 2.155873 3.036157 4.317698 4.813272 6 7 8 9 10 6 C 0.000000 7 C 1.386656 0.000000 8 H 2.145395 1.084294 0.000000 9 H 1.082797 2.145478 2.472743 0.000000 10 H 2.145217 3.381523 4.278497 2.472802 0.000000 11 C 3.796109 4.295318 5.379018 4.659725 2.702248 12 H 4.294980 4.834357 5.905522 5.104931 3.080303 13 H 4.533545 4.783797 5.844118 5.475475 3.699346 14 H 4.019298 4.762564 5.821090 4.715636 2.471136 15 O 4.144858 3.646777 4.519484 5.227605 4.531109 16 C 4.960522 4.548407 5.407302 6.015564 5.131789 17 C 5.225756 4.575972 5.224542 6.212991 5.823607 18 H 4.470397 3.821815 4.411799 5.385551 5.271568 19 H 5.705422 4.830748 5.334399 6.696513 6.549491 20 H 6.067846 5.519653 6.158910 7.013642 6.490085 21 C 6.331199 5.900746 6.740870 7.401840 6.334895 22 H 6.467191 6.195330 7.109938 7.527104 6.193203 23 H 7.083607 6.695945 7.526223 8.130947 6.991808 24 H 6.717041 6.087949 6.817012 7.797541 6.987154 25 H 4.787036 4.672894 5.622687 5.787415 4.574517 26 H 4.015494 2.648516 2.423647 4.703486 5.839741 27 H 4.523623 3.361561 3.669332 5.459015 5.849029 28 H 4.318766 3.071694 3.177393 5.148667 5.883286 11 12 13 14 15 11 C 0.000000 12 H 1.093007 0.000000 13 H 1.089820 1.766250 0.000000 14 H 1.090204 1.759260 1.771012 0.000000 15 O 2.860558 3.335487 2.479576 3.816380 0.000000 16 C 3.212826 3.215836 2.862986 4.289836 1.434837 17 C 4.426832 4.312563 4.284938 5.509001 2.433170 18 H 4.389245 4.277907 4.498669 5.421037 2.703838 19 H 5.174711 5.215407 4.903382 6.237859 2.699044 20 H 5.002696 4.668637 4.871626 6.086022 3.374130 21 C 4.018156 4.028865 3.306473 5.000997 2.357605 22 H 3.652218 3.762184 2.749844 4.498937 2.600117 23 H 4.662745 4.433721 4.036616 5.647173 3.319720 24 H 4.802064 4.965527 4.040253 5.762437 2.604274 25 H 2.593632 2.300591 2.473442 3.667796 2.063904 26 H 5.873327 6.467082 5.906993 6.547473 3.834243 27 H 5.066677 5.652613 4.817101 5.867520 2.504953 28 H 5.500495 5.833376 5.516096 6.382274 3.202068 16 17 18 19 20 16 C 0.000000 17 C 1.519353 0.000000 18 H 2.163453 1.091483 0.000000 19 H 2.152711 1.091857 1.776690 0.000000 20 H 2.154293 1.091509 1.768503 1.774022 0.000000 21 C 1.514319 2.522458 3.469595 2.755617 2.789215 22 H 2.155229 3.467868 4.298314 3.757218 3.779954 23 H 2.152654 2.770262 3.776501 3.094469 2.591670 24 H 2.145685 2.772626 3.761459 2.556826 3.156360 25 H 1.095376 2.143455 2.486061 3.051520 2.476533 26 H 4.772721 4.449887 4.009191 4.069569 5.471082 27 H 3.449660 3.383329 3.367666 2.884463 4.438209 28 H 3.643406 2.908341 2.458617 2.518028 3.839790 21 22 23 24 25 21 C 0.000000 22 H 1.090359 0.000000 23 H 1.090825 1.774448 0.000000 24 H 1.091666 1.770375 1.773040 0.000000 25 H 2.146634 2.476659 2.499940 3.051057 0.000000 26 H 5.770491 6.270330 6.608426 5.473643 5.437678 27 H 4.173883 4.661244 5.068121 3.765830 4.311752 28 H 4.707463 5.435480 5.356431 4.482956 4.346707 26 27 28 26 H 0.000000 27 H 1.774344 0.000000 28 H 1.762755 1.759258 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 -0.369181 -2.482558 -0.591859 2 6 0 -1.015334 -1.164504 -0.260367 3 6 0 -0.287282 0.027357 -0.316166 4 6 0 -0.885735 1.265536 -0.063676 5 6 0 -2.229607 1.286514 0.296941 6 6 0 -2.963509 0.114122 0.387713 7 6 0 -2.358561 -1.099174 0.096571 8 1 0 -2.935413 -2.016396 0.137065 9 1 0 -4.010224 0.147572 0.662883 10 1 0 -2.706509 2.241514 0.488277 11 6 0 -0.116112 2.550946 -0.216165 12 1 0 0.294129 2.891149 0.738103 13 1 0 0.711598 2.427445 -0.914270 14 1 0 -0.771569 3.338686 -0.588167 15 8 0 1.031577 -0.022725 -0.707921 16 6 0 1.996077 0.192952 0.332262 17 6 0 2.065190 -1.005737 1.263284 18 1 0 1.095846 -1.192474 1.728942 19 1 0 2.367215 -1.894425 0.705460 20 1 0 2.794783 -0.824948 2.054740 21 6 0 3.313163 0.462041 -0.364900 22 1 0 3.230413 1.329304 -1.020561 23 1 0 4.099994 0.647045 0.367609 24 1 0 3.594742 -0.402415 -0.969187 25 1 0 1.697033 1.075713 0.907722 26 1 0 -1.116149 -3.189531 -0.952933 27 1 0 0.400361 -2.359573 -1.352512 28 1 0 0.106480 -2.921836 0.288367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3976341 0.7744966 0.5600462 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 724.1893826404 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= 8.12D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 -0.000039 0.000125 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) = -503.954824822 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 -0.000007528 -0.000015819 0.000004341 2 6 0.000013431 -0.000001031 0.000003196 3 6 0.000007805 -0.000028403 -0.000028002 4 6 -0.000010055 0.000006278 0.000017465 5 6 0.000021182 0.000009540 0.000003963 6 6 -0.000008743 -0.000008753 -0.000005049 7 6 -0.000009634 0.000003629 0.000015415 8 1 -0.000001897 -0.000007929 0.000004709 9 1 0.000001593 -0.000002211 0.000007305 10 1 0.000004843 0.000005115 0.000002370 11 6 0.000002788 0.000008667 -0.000004909 12 1 0.000007479 0.000007916 -0.000003239 13 1 0.000002869 0.000006609 -0.000008507 14 1 0.000003355 0.000006007 -0.000001761 15 8 0.000010639 -0.000025032 0.000005115 16 6 -0.000028390 0.000048913 0.000005038 17 6 0.000002080 -0.000005098 -0.000000376 18 1 0.000000369 -0.000001558 0.000005856 19 1 -0.000004754 0.000000361 -0.000002569 20 1 0.000002699 0.000001393 0.000003178 21 6 0.000003373 0.000002886 -0.000007360 22 1 -0.000000128 0.000005973 -0.000007466 23 1 -0.000003262 0.000004055 -0.000004160 24 1 -0.000004774 0.000003165 -0.000007651 25 1 0.000006518 -0.000003876 -0.000000422 26 1 -0.000005030 -0.000003499 0.000005026 27 1 0.000001835 -0.000010994 -0.000001222 28 1 -0.000008663 -0.000006303 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048913 RMS 0.000010394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049404 RMS 0.000006163 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= -2.76D-07 DEPred=-1.43D-08 R= 1.93D+01 Trust test= 1.93D+01 RLast= 1.22D-02 DXMaxT set to 2.76D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00137 0.00390 0.00577 0.00639 0.01031 Eigenvalues --- 0.01521 0.01552 0.02069 0.02131 0.02140 Eigenvalues --- 0.02152 0.02167 0.02278 0.02580 0.04195 Eigenvalues --- 0.04594 0.05494 0.05757 0.05799 0.05856 Eigenvalues --- 0.06385 0.07177 0.07248 0.07261 0.07333 Eigenvalues --- 0.07744 0.15165 0.15821 0.15980 0.15986 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16021 0.16049 0.16124 Eigenvalues --- 0.16135 0.17603 0.19632 0.22063 0.22792 Eigenvalues --- 0.23531 0.24901 0.25143 0.25644 0.29935 Eigenvalues --- 0.31143 0.31696 0.32041 0.33545 0.34189 Eigenvalues --- 0.34346 0.34442 0.34477 0.34529 0.34557 Eigenvalues --- 0.34575 0.34583 0.34619 0.34626 0.34678 Eigenvalues --- 0.34704 0.35059 0.35144 0.35250 0.35533 Eigenvalues --- 0.37149 0.42436 0.42759 0.45930 0.46128 Eigenvalues --- 0.47536 0.49870 0.50945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.60034430D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74726 0.53840 -0.38153 0.00079 0.09507 Iteration 1 RMS(Cart)= 0.00095682 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84381 0.00000 0.00004 -0.00002 0.00002 2.84384 R2 2.05984 0.00000 0.00000 0.00001 0.00001 2.05985 R3 2.05790 0.00000 -0.00002 0.00001 -0.00001 2.05789 R4 2.06492 0.00000 0.00001 0.00000 0.00002 2.06494 R5 2.64137 -0.00001 -0.00002 -0.00002 -0.00004 2.64133 R6 2.62932 0.00001 0.00002 0.00003 0.00006 2.62938 R7 2.64223 0.00001 0.00001 0.00006 0.00007 2.64230 R8 2.60163 -0.00001 -0.00002 -0.00001 -0.00003 2.60160 R9 2.62969 -0.00001 -0.00003 -0.00002 -0.00005 2.62965 R10 2.84581 0.00000 0.00001 -0.00001 0.00000 2.84581 R11 2.61940 0.00001 0.00001 0.00004 0.00006 2.61946 R12 2.04935 0.00000 -0.00001 0.00000 0.00000 2.04935 R13 2.62040 0.00000 -0.00002 -0.00002 -0.00004 2.62036 R14 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R15 2.04902 0.00000 0.00000 0.00001 0.00001 2.04903 R16 2.06548 0.00000 0.00000 0.00000 0.00000 2.06549 R17 2.05946 0.00000 -0.00001 0.00001 0.00000 2.05946 R18 2.06019 0.00000 0.00000 0.00001 0.00000 2.06019 R19 2.71145 -0.00005 -0.00007 -0.00006 -0.00013 2.71132 R20 2.87116 0.00000 -0.00005 0.00006 0.00002 2.87118 R21 2.86165 0.00000 0.00000 0.00003 0.00003 2.86168 R22 2.06996 0.00000 0.00002 0.00001 0.00004 2.07000 R23 2.06260 0.00000 -0.00001 0.00000 0.00000 2.06260 R24 2.06331 0.00000 0.00001 0.00000 0.00001 2.06332 R25 2.06265 0.00000 -0.00001 0.00001 0.00000 2.06265 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06136 0.00000 -0.00001 0.00000 0.00000 2.06136 R28 2.06295 0.00000 0.00000 0.00000 0.00001 2.06296 A1 1.92495 0.00000 -0.00002 0.00000 -0.00002 1.92492 A2 1.93731 0.00000 0.00002 0.00000 0.00002 1.93733 A3 1.94074 0.00001 -0.00001 -0.00001 -0.00002 1.94072 A4 1.90300 0.00000 0.00000 -0.00001 -0.00001 1.90299 A5 1.88011 0.00000 -0.00004 -0.00001 -0.00005 1.88006 A6 1.87597 0.00000 0.00006 0.00002 0.00009 1.87605 A7 2.11110 0.00000 0.00010 0.00003 0.00012 2.11122 A8 2.10848 0.00000 -0.00008 -0.00005 -0.00012 2.10836 A9 2.06355 0.00000 -0.00002 0.00002 0.00000 2.06355 A10 2.12346 0.00000 0.00000 -0.00003 -0.00003 2.12343 A11 2.07068 0.00000 0.00012 0.00001 0.00014 2.07081 A12 2.08705 0.00000 -0.00013 0.00002 -0.00012 2.08693 A13 2.06404 0.00000 0.00002 0.00002 0.00004 2.06408 A14 2.11629 -0.00001 -0.00007 -0.00001 -0.00008 2.11621 A15 2.10240 0.00000 0.00005 0.00000 0.00005 2.10244 A16 2.11242 0.00000 -0.00002 0.00000 -0.00002 2.11240 A17 2.07565 0.00000 0.00001 0.00001 0.00002 2.07567 A18 2.09490 0.00000 0.00001 -0.00001 0.00000 2.09491 A19 2.08901 0.00000 0.00000 -0.00001 0.00000 2.08900 A20 2.09709 0.00000 -0.00001 0.00001 0.00000 2.09709 A21 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A22 2.11310 0.00000 0.00001 0.00000 0.00002 2.11312 A23 2.07540 0.00000 -0.00002 -0.00001 -0.00003 2.07537 A24 2.09465 0.00000 0.00000 0.00001 0.00001 2.09466 A25 1.94882 0.00000 -0.00004 -0.00001 -0.00005 1.94877 A26 1.93508 0.00000 0.00000 0.00000 0.00000 1.93508 A27 1.92201 0.00000 0.00003 0.00001 0.00004 1.92205 A28 1.88543 0.00000 -0.00002 0.00000 -0.00002 1.88541 A29 1.87409 0.00000 -0.00001 0.00000 -0.00001 1.87409 A30 1.89645 0.00000 0.00003 0.00001 0.00004 1.89649 A31 2.01772 0.00002 -0.00006 0.00010 0.00004 2.01776 A32 1.93501 -0.00001 -0.00003 0.00010 0.00007 1.93509 A33 1.85210 0.00000 -0.00006 0.00006 0.00000 1.85210 A34 1.89492 0.00001 -0.00001 0.00007 0.00006 1.89497 A35 1.96356 0.00000 0.00001 -0.00007 -0.00006 1.96350 A36 1.90319 0.00000 0.00005 -0.00008 -0.00003 1.90316 A37 1.91357 0.00000 0.00004 -0.00008 -0.00004 1.91353 A38 1.93479 0.00000 0.00003 -0.00002 0.00002 1.93480 A39 1.91948 0.00000 0.00000 0.00000 0.00001 1.91949 A40 1.92203 0.00000 -0.00005 0.00004 -0.00002 1.92201 A41 1.90115 0.00000 0.00000 -0.00002 -0.00002 1.90112 A42 1.88874 0.00000 0.00001 0.00000 0.00001 1.88875 A43 1.89691 0.00000 0.00001 0.00000 0.00001 1.89692 A44 1.93068 0.00000 0.00000 0.00001 0.00001 1.93070 A45 1.92661 0.00000 -0.00002 0.00001 -0.00001 1.92660 A46 1.91609 0.00000 0.00001 -0.00003 -0.00002 1.91607 A47 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A48 1.89290 0.00000 0.00000 0.00000 0.00000 1.89290 A49 1.89649 0.00000 0.00000 0.00001 0.00001 1.89650 D1 -2.67507 0.00001 0.00250 0.00040 0.00290 -2.67217 D2 0.45470 0.00001 0.00253 0.00042 0.00295 0.45765 D3 -0.56400 0.00001 0.00250 0.00039 0.00288 -0.56112 D4 2.56577 0.00001 0.00252 0.00041 0.00294 2.56870 D5 1.52353 0.00001 0.00258 0.00041 0.00299 1.52652 D6 -1.62989 0.00000 0.00261 0.00043 0.00304 -1.62685 D7 3.09597 0.00000 0.00018 -0.00005 0.00013 3.09610 D8 0.02261 0.00001 0.00033 -0.00001 0.00032 0.02293 D9 -0.03409 0.00000 0.00015 -0.00007 0.00008 -0.03401 D10 -3.10745 0.00001 0.00030 -0.00004 0.00027 -3.10718 D11 -3.12813 0.00000 -0.00015 0.00007 -0.00008 -3.12821 D12 0.00466 0.00000 -0.00007 0.00001 -0.00006 0.00460 D13 0.00195 0.00000 -0.00012 0.00009 -0.00003 0.00192 D14 3.13474 0.00000 -0.00004 0.00003 -0.00001 3.13474 D15 0.04017 0.00000 -0.00010 0.00001 -0.00010 0.04007 D16 -3.06923 0.00000 -0.00021 0.00007 -0.00014 -3.06937 D17 3.11290 -0.00001 -0.00025 -0.00003 -0.00028 3.11263 D18 0.00350 -0.00001 -0.00035 0.00004 -0.00032 0.00318 D19 -1.88182 0.00000 0.00050 0.00017 0.00068 -1.88114 D20 1.32655 0.00002 0.00065 0.00021 0.00085 1.32741 D21 -0.01430 0.00000 0.00002 0.00004 0.00006 -0.01424 D22 -3.13398 0.00000 0.00001 0.00004 0.00005 -3.13393 D23 3.09537 0.00000 0.00013 -0.00003 0.00010 3.09547 D24 -0.02431 0.00000 0.00012 -0.00003 0.00009 -0.02422 D25 -1.67311 0.00000 0.00005 0.00040 0.00044 -1.67266 D26 0.43031 0.00000 0.00000 0.00039 0.00039 0.43069 D27 2.52976 0.00000 0.00006 0.00040 0.00046 2.53022 D28 1.50138 0.00000 -0.00006 0.00046 0.00040 1.50178 D29 -2.67839 0.00000 -0.00011 0.00045 0.00034 -2.67805 D30 -0.57894 0.00000 -0.00005 0.00047 0.00041 -0.57853 D31 -0.01666 0.00000 0.00000 -0.00002 -0.00001 -0.01668 D32 -3.13415 0.00000 0.00000 0.00001 0.00002 -3.13413 D33 3.10277 0.00000 0.00001 -0.00001 0.00000 3.10277 D34 -0.01471 0.00000 0.00001 0.00002 0.00003 -0.01468 D35 0.02302 0.00000 0.00005 -0.00005 0.00000 0.02302 D36 -3.10967 0.00000 -0.00004 0.00001 -0.00003 -3.10970 D37 3.14051 0.00000 0.00005 -0.00008 -0.00003 3.14048 D38 0.00782 0.00000 -0.00004 -0.00002 -0.00006 0.00776 D39 1.26205 0.00000 -0.00043 0.00002 -0.00041 1.26164 D40 -2.88402 0.00000 -0.00047 0.00003 -0.00044 -2.88446 D41 -0.82828 0.00000 -0.00047 0.00001 -0.00046 -0.82874 D42 -1.04238 0.00000 -0.00029 0.00004 -0.00025 -1.04263 D43 1.06109 0.00000 -0.00027 0.00000 -0.00027 1.06082 D44 -3.13202 0.00000 -0.00029 0.00003 -0.00026 -3.13228 D45 -3.11328 0.00000 -0.00020 -0.00007 -0.00027 -3.11355 D46 -1.00982 0.00000 -0.00018 -0.00010 -0.00028 -1.01010 D47 1.08026 0.00000 -0.00020 -0.00008 -0.00028 1.07998 D48 1.04300 0.00000 -0.00029 0.00014 -0.00016 1.04284 D49 -3.13672 0.00000 -0.00027 0.00010 -0.00017 -3.13689 D50 -1.04665 0.00000 -0.00029 0.00012 -0.00017 -1.04681 D51 1.02707 0.00001 -0.00004 0.00006 0.00002 1.02709 D52 3.13159 0.00001 -0.00004 0.00007 0.00002 3.13162 D53 -1.06131 0.00000 -0.00005 0.00007 0.00002 -1.06130 D54 -3.13721 0.00000 -0.00011 0.00019 0.00008 -3.13714 D55 -1.03270 0.00000 -0.00012 0.00020 0.00008 -1.03261 D56 1.05758 0.00000 -0.00012 0.00020 0.00008 1.05766 D57 -1.01621 0.00000 -0.00001 -0.00002 -0.00002 -1.01624 D58 1.08830 0.00000 -0.00001 -0.00001 -0.00002 1.08828 D59 -3.10460 0.00000 -0.00002 -0.00001 -0.00003 -3.10463 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006222 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-8.654171D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016887 -0.068490 0.021479 2 6 0 -0.006512 -0.020182 1.525562 3 6 0 1.196943 -0.003167 2.236236 4 6 0 1.224538 0.095682 3.630711 5 6 0 0.012219 0.129185 4.313038 6 6 0 -1.193405 0.083307 3.630543 7 6 0 -1.196571 0.022804 2.245231 8 1 0 -2.136529 0.016641 1.704730 9 1 0 -2.128514 0.117228 4.175409 10 1 0 0.020957 0.212967 5.394229 11 6 0 2.525892 0.205915 4.380494 12 1 0 2.867365 -0.767742 4.741129 13 1 0 3.306472 0.622612 3.744282 14 1 0 2.403876 0.851011 5.250845 15 8 0 2.379660 -0.003838 1.531606 16 6 0 3.123037 -1.230445 1.568878 17 6 0 2.443051 -2.301157 0.732424 18 1 0 1.435381 -2.500800 1.101306 19 1 0 2.381506 -1.978081 -0.308727 20 1 0 3.013160 -3.230881 0.776949 21 6 0 4.511368 -0.896108 1.064929 22 1 0 4.971987 -0.129463 1.688605 23 1 0 5.143238 -1.785237 1.073986 24 1 0 4.452404 -0.519887 0.041835 25 1 0 3.180949 -1.571899 2.608082 26 1 0 -0.929017 0.386253 -0.365031 27 1 0 0.843773 0.455329 -0.391768 28 1 0 0.020549 -1.098668 -0.340968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504894 0.000000 3 C 2.526420 1.397730 0.000000 4 C 3.820294 2.441426 1.398247 0.000000 5 C 4.296208 2.791538 2.394618 1.391549 0.000000 6 C 3.799023 2.418754 2.768634 2.417975 1.386158 7 C 2.518941 1.391407 2.393671 2.790454 2.397564 8 H 2.708037 2.137857 3.375637 3.874587 3.381280 9 H 4.663539 3.397568 3.851435 3.397075 2.145185 10 H 5.380250 3.875784 3.376770 2.138307 1.084467 11 C 5.053914 3.822935 2.531337 1.505938 2.515749 12 H 5.575209 4.376972 3.106344 2.162731 3.023177 13 H 5.038016 4.038783 2.667568 2.150582 3.379210 14 H 5.835396 4.521801 3.357704 2.141540 2.668434 15 O 2.833390 2.386235 1.376707 2.398010 3.654974 16 C 3.688320 3.355695 2.379373 3.100656 4.365340 17 C 3.397284 3.439807 3.015791 3.953439 4.963497 18 H 3.031706 2.900434 2.753742 3.630987 4.388330 19 H 3.083483 3.591742 3.432246 4.599809 5.604891 20 H 4.444394 4.470730 3.980741 4.733830 5.727095 21 C 4.720046 4.625004 3.626943 4.286040 5.643029 22 H 5.260408 4.982366 3.816649 4.226800 5.617281 23 H 5.539123 5.462533 4.483286 5.042907 6.362691 24 H 4.492075 4.725789 3.959852 4.866013 6.195137 25 H 4.379145 3.706694 2.556457 2.766612 3.980127 26 H 1.090028 2.142555 3.382002 4.548426 4.778737 27 H 1.088988 2.150639 2.690976 4.056435 4.788846 28 H 1.092720 2.155875 3.037434 4.318599 4.813259 6 7 8 9 10 6 C 0.000000 7 C 1.386636 0.000000 8 H 2.145386 1.084298 0.000000 9 H 1.082801 2.145465 2.472739 0.000000 10 H 2.145244 3.381526 4.278515 2.472834 0.000000 11 C 3.796134 4.295301 5.379006 4.659766 2.702297 12 H 4.295059 4.834256 5.905415 5.105096 3.080644 13 H 4.533507 4.783756 5.844077 5.475432 3.699290 14 H 4.019351 4.762652 5.821201 4.715672 2.471025 15 O 4.144867 3.646833 4.519552 5.227617 4.531042 16 C 4.960653 4.548307 5.407098 6.015730 5.132217 17 C 5.225761 4.575612 5.223995 6.213046 5.824069 18 H 4.470477 3.821559 4.411369 5.385678 5.272031 19 H 5.705012 4.829998 5.333439 6.696124 6.549549 20 H 6.068116 5.519434 6.158448 7.013999 6.490966 21 C 6.331356 5.900684 6.740697 7.402024 6.335351 22 H 6.467492 6.195492 7.110036 7.527427 6.193674 23 H 7.083819 6.695820 7.525930 8.131210 6.992502 24 H 6.716981 6.087724 6.816680 7.797489 6.987340 25 H 4.787495 4.673052 5.622729 5.787924 4.575359 26 H 4.015754 2.648990 2.424584 4.703909 5.839653 27 H 4.524100 3.362119 3.670143 5.459662 5.849233 28 H 4.317829 3.070425 3.175182 5.147285 5.883270 11 12 13 14 15 11 C 0.000000 12 H 1.093009 0.000000 13 H 1.089820 1.766239 0.000000 14 H 1.090205 1.759259 1.771038 0.000000 15 O 2.860340 3.335032 2.479387 3.816293 0.000000 16 C 3.213238 3.215997 2.863539 4.290283 1.434769 17 C 4.427267 4.312902 4.285465 5.509431 2.433184 18 H 4.389602 4.278128 4.499113 5.421374 2.704005 19 H 5.174890 5.215556 4.903677 6.238037 2.698975 20 H 5.003452 4.669371 4.872423 6.086773 3.374113 21 C 4.018649 4.029103 3.307147 5.001583 2.357565 22 H 3.652687 3.762278 2.750521 4.499564 2.600114 23 H 4.663495 4.434280 4.037565 5.648014 3.319664 24 H 4.802312 4.965596 4.040617 5.762778 2.604226 25 H 2.594449 2.301063 2.474386 3.668587 2.063899 26 H 5.872727 6.466613 5.906072 6.546926 3.833633 27 H 5.066184 5.651323 4.816615 5.867671 2.503827 28 H 5.501899 5.834516 5.518095 6.383563 3.204776 16 17 18 19 20 16 C 0.000000 17 C 1.519362 0.000000 18 H 2.163472 1.091481 0.000000 19 H 2.152726 1.091862 1.776677 0.000000 20 H 2.154291 1.091510 1.768506 1.774031 0.000000 21 C 1.514334 2.522431 3.469591 2.755705 2.789036 22 H 2.155252 3.467860 4.298342 3.757302 3.779803 23 H 2.152656 2.770172 3.776372 3.094551 2.591399 24 H 2.145687 2.772605 3.761507 2.556921 3.156154 25 H 1.095395 2.143456 2.486009 3.051535 2.476575 26 H 4.772091 4.449429 4.009438 4.068514 5.470698 27 H 3.446884 3.379307 3.364219 2.879758 4.433992 28 H 3.645587 2.909753 2.459243 2.519628 3.840806 21 22 23 24 25 21 C 0.000000 22 H 1.090360 0.000000 23 H 1.090822 1.774450 0.000000 24 H 1.091669 1.770381 1.773048 0.000000 25 H 2.146632 2.476666 2.499908 3.051057 0.000000 26 H 5.769491 6.269388 6.607452 5.472323 5.437424 27 H 4.171283 4.659623 5.064975 3.763148 4.309425 28 H 4.710099 5.438315 5.358677 4.485852 4.348445 26 27 28 26 H 0.000000 27 H 1.774337 0.000000 28 H 1.762738 1.759314 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 -0.368421 -2.482497 -0.591692 2 6 0 -1.014908 -1.164548 -0.260374 3 6 0 -0.287242 0.027530 -0.316065 4 6 0 -0.886159 1.265523 -0.063542 5 6 0 -2.230070 1.286075 0.296861 6 6 0 -2.963615 0.113415 0.387483 7 6 0 -2.358233 -1.099652 0.096384 8 1 0 -2.934776 -2.017077 0.136780 9 1 0 -4.010392 0.146515 0.662477 10 1 0 -2.707310 2.240912 0.488165 11 6 0 -0.116817 2.551131 -0.215766 12 1 0 0.293517 2.891070 0.738558 13 1 0 0.710821 2.427996 -0.914022 14 1 0 -0.772470 3.338892 -0.587382 15 8 0 1.031595 -0.021898 -0.707919 16 6 0 1.996090 0.193137 0.332308 17 6 0 2.065238 -1.006027 1.262730 18 1 0 1.095990 -1.192841 1.728551 19 1 0 2.366956 -1.894503 0.704393 20 1 0 2.795073 -0.825738 2.054077 21 6 0 3.313195 0.462504 -0.364746 22 1 0 3.230514 1.330137 -1.019928 23 1 0 4.100050 0.647028 0.367855 24 1 0 3.594669 -0.401654 -0.969514 25 1 0 1.697180 1.075632 0.908281 26 1 0 -1.114736 -3.188702 -0.955630 27 1 0 0.403218 -2.358964 -1.350117 28 1 0 0.104584 -2.923058 0.289335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3976694 0.7745176 0.5600211 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 724.1906976499 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= 8.12D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000020 -0.000093 Ang= -0.01 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) = -503.954824706 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000006004 -0.000010595 0.000002057 2 6 0.000007015 -0.000004248 0.000000401 3 6 -0.000005667 -0.000007691 -0.000001617 4 6 -0.000000469 0.000004857 0.000005674 5 6 0.000009677 0.000004631 -0.000001205 6 6 -0.000001809 -0.000003800 -0.000000841 7 6 -0.000003453 -0.000002674 0.000011664 8 1 -0.000001149 -0.000007542 0.000005843 9 1 0.000003563 -0.000002626 0.000006576 10 1 0.000005163 0.000004010 0.000001387 11 6 0.000000661 0.000004068 -0.000002350 12 1 0.000008628 0.000008615 -0.000003749 13 1 0.000002425 0.000006693 -0.000008411 14 1 0.000003358 0.000006236 -0.000003892 15 8 0.000005222 -0.000010459 -0.000006640 16 6 -0.000000636 0.000014076 0.000008886 17 6 -0.000002183 -0.000002300 -0.000002326 18 1 0.000000019 -0.000001171 0.000004721 19 1 -0.000004051 -0.000001701 0.000000204 20 1 0.000001734 0.000002575 0.000003621 21 6 -0.000002719 0.000006029 -0.000007020 22 1 -0.000000814 0.000005709 -0.000007718 23 1 -0.000001822 0.000004520 -0.000003999 24 1 -0.000003243 0.000001499 -0.000006621 25 1 0.000001726 0.000004147 -0.000001076 26 1 -0.000005307 -0.000007520 0.000002820 27 1 -0.000004881 -0.000007058 -0.000000248 28 1 -0.000004983 -0.000008281 0.000003861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014076 RMS 0.000005289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022209 RMS 0.000002954 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= 1.16D-07 DEPred=-8.65D-08 R=-1.34D+00 Trust test=-1.34D+00 RLast= 7.49D-03 DXMaxT set to 1.38D-01 ITU= -1 0 0 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00134 0.00365 0.00557 0.00612 0.01024 Eigenvalues --- 0.01523 0.01556 0.02064 0.02132 0.02141 Eigenvalues --- 0.02153 0.02165 0.02278 0.02750 0.04220 Eigenvalues --- 0.04604 0.05500 0.05762 0.05791 0.05856 Eigenvalues --- 0.06347 0.07177 0.07253 0.07273 0.07334 Eigenvalues --- 0.07729 0.15135 0.15793 0.15979 0.15982 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16006 0.16050 0.16111 0.16128 Eigenvalues --- 0.16195 0.17680 0.19671 0.22063 0.22425 Eigenvalues --- 0.23513 0.24878 0.25197 0.25812 0.29403 Eigenvalues --- 0.31260 0.31701 0.32095 0.33313 0.33694 Eigenvalues --- 0.34335 0.34447 0.34496 0.34525 0.34542 Eigenvalues --- 0.34569 0.34589 0.34615 0.34657 0.34675 Eigenvalues --- 0.34714 0.34742 0.35143 0.35197 0.35406 Eigenvalues --- 0.37023 0.42490 0.42585 0.45817 0.45943 Eigenvalues --- 0.47357 0.49444 0.52634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.85578006D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12515 -0.07687 0.03077 -0.10263 0.02358 Iteration 1 RMS(Cart)= 0.00046375 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84384 0.00000 0.00002 0.00000 0.00001 2.84385 R2 2.05985 0.00000 0.00000 0.00000 0.00001 2.05986 R3 2.05789 0.00000 -0.00001 0.00000 -0.00001 2.05788 R4 2.06494 0.00000 0.00001 0.00000 0.00001 2.06495 R5 2.64133 -0.00001 -0.00002 -0.00001 -0.00003 2.64130 R6 2.62938 0.00000 0.00002 0.00001 0.00003 2.62941 R7 2.64230 0.00000 0.00002 0.00001 0.00003 2.64233 R8 2.60160 0.00000 -0.00001 0.00001 -0.00001 2.60159 R9 2.62965 0.00000 -0.00002 -0.00001 -0.00003 2.62962 R10 2.84581 0.00000 0.00000 0.00000 0.00000 2.84581 R11 2.61946 0.00000 0.00002 0.00001 0.00003 2.61948 R12 2.04935 0.00000 0.00000 0.00000 0.00000 2.04935 R13 2.62036 0.00000 -0.00001 -0.00001 -0.00002 2.62034 R14 2.04620 0.00000 0.00000 0.00000 0.00000 2.04620 R15 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R16 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R17 2.05946 0.00000 0.00000 0.00001 0.00001 2.05947 R18 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R19 2.71132 -0.00002 -0.00005 -0.00002 -0.00007 2.71125 R20 2.87118 0.00000 -0.00001 0.00002 0.00002 2.87120 R21 2.86168 0.00000 0.00001 -0.00001 0.00000 2.86168 R22 2.07000 0.00000 0.00002 -0.00001 0.00001 2.07001 R23 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R24 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R25 2.06265 0.00000 0.00000 -0.00001 -0.00001 2.06265 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R28 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 A1 1.92492 0.00000 -0.00001 0.00002 0.00001 1.92493 A2 1.93733 0.00000 0.00001 -0.00001 0.00000 1.93734 A3 1.94072 0.00000 -0.00002 -0.00001 -0.00003 1.94069 A4 1.90299 0.00000 0.00000 -0.00001 -0.00001 1.90297 A5 1.88006 0.00000 -0.00002 0.00000 -0.00002 1.88005 A6 1.87605 0.00000 0.00004 0.00001 0.00005 1.87611 A7 2.11122 0.00000 0.00006 0.00000 0.00006 2.11129 A8 2.10836 0.00000 -0.00005 0.00000 -0.00005 2.10830 A9 2.06355 0.00000 -0.00001 -0.00001 -0.00001 2.06354 A10 2.12343 0.00000 0.00000 0.00001 0.00001 2.12344 A11 2.07081 0.00000 0.00008 -0.00002 0.00006 2.07087 A12 2.08693 0.00000 -0.00007 0.00001 -0.00006 2.08687 A13 2.06408 0.00000 0.00002 -0.00001 0.00001 2.06409 A14 2.11621 0.00000 -0.00004 0.00000 -0.00005 2.11616 A15 2.10244 0.00001 0.00003 0.00001 0.00004 2.10249 A16 2.11240 0.00000 -0.00001 0.00001 -0.00001 2.11240 A17 2.07567 0.00000 0.00001 0.00000 0.00001 2.07568 A18 2.09491 0.00000 0.00000 -0.00001 0.00000 2.09490 A19 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A20 2.09709 0.00000 0.00000 0.00000 -0.00001 2.09708 A21 2.09684 0.00000 0.00000 0.00000 0.00001 2.09685 A22 2.11312 0.00000 0.00001 0.00000 0.00001 2.11313 A23 2.07537 0.00000 -0.00001 0.00000 -0.00001 2.07536 A24 2.09466 0.00000 0.00000 0.00000 0.00001 2.09467 A25 1.94877 0.00000 -0.00002 0.00002 0.00000 1.94877 A26 1.93508 0.00000 0.00000 -0.00002 -0.00002 1.93506 A27 1.92205 0.00000 0.00002 0.00000 0.00002 1.92207 A28 1.88541 0.00000 -0.00001 -0.00001 -0.00002 1.88539 A29 1.87409 0.00000 0.00000 0.00000 0.00000 1.87409 A30 1.89649 0.00000 0.00002 0.00001 0.00003 1.89652 A31 2.01776 -0.00001 -0.00002 -0.00001 -0.00004 2.01772 A32 1.93509 -0.00001 0.00000 -0.00002 -0.00002 1.93507 A33 1.85210 0.00000 0.00000 -0.00001 -0.00001 1.85209 A34 1.89497 0.00000 0.00000 0.00001 0.00001 1.89498 A35 1.96350 0.00000 -0.00001 0.00000 -0.00001 1.96349 A36 1.90316 0.00000 0.00001 0.00000 0.00001 1.90317 A37 1.91353 0.00000 0.00000 0.00001 0.00001 1.91355 A38 1.93480 0.00000 0.00001 -0.00001 0.00000 1.93481 A39 1.91949 0.00000 0.00000 0.00001 0.00000 1.91949 A40 1.92201 0.00000 -0.00001 0.00000 -0.00001 1.92200 A41 1.90112 0.00000 -0.00001 -0.00001 -0.00002 1.90110 A42 1.88875 0.00000 0.00001 0.00000 0.00001 1.88876 A43 1.89692 0.00000 0.00000 0.00001 0.00001 1.89694 A44 1.93070 0.00000 0.00000 0.00000 0.00001 1.93070 A45 1.92660 0.00000 0.00000 -0.00002 -0.00002 1.92657 A46 1.91607 0.00000 0.00000 0.00001 0.00001 1.91607 A47 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A48 1.89290 0.00000 0.00000 0.00000 0.00000 1.89291 A49 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 D1 -2.67217 0.00000 0.00142 -0.00002 0.00140 -2.67077 D2 0.45765 0.00000 0.00148 -0.00002 0.00147 0.45912 D3 -0.56112 0.00000 0.00141 -0.00002 0.00139 -0.55973 D4 2.56870 0.00000 0.00148 -0.00002 0.00145 2.57016 D5 1.52652 0.00000 0.00146 -0.00002 0.00144 1.52796 D6 -1.62685 0.00000 0.00153 -0.00003 0.00150 -1.62534 D7 3.09610 0.00000 0.00016 -0.00002 0.00014 3.09624 D8 0.02293 0.00000 0.00012 0.00001 0.00013 0.02306 D9 -0.03401 0.00000 0.00010 -0.00002 0.00008 -0.03393 D10 -3.10718 0.00000 0.00006 0.00001 0.00006 -3.10712 D11 -3.12821 0.00000 -0.00010 0.00001 -0.00009 -3.12830 D12 0.00460 0.00000 -0.00007 0.00000 -0.00007 0.00453 D13 0.00192 0.00000 -0.00003 0.00001 -0.00002 0.00190 D14 3.13474 0.00000 -0.00001 0.00000 0.00000 3.13473 D15 0.04007 0.00000 -0.00010 0.00001 -0.00009 0.03998 D16 -3.06937 0.00000 -0.00017 0.00002 -0.00015 -3.06953 D17 3.11263 0.00000 -0.00005 -0.00002 -0.00007 3.11255 D18 0.00318 0.00000 -0.00013 -0.00001 -0.00013 0.00305 D19 -1.88114 0.00000 0.00038 -0.00002 0.00036 -1.88078 D20 1.32741 0.00000 0.00034 0.00001 0.00035 1.32776 D21 -0.01424 0.00000 0.00004 0.00001 0.00005 -0.01419 D22 -3.13393 0.00000 0.00002 0.00000 0.00002 -3.13391 D23 3.09547 0.00000 0.00011 0.00000 0.00011 3.09558 D24 -0.02422 0.00000 0.00009 -0.00001 0.00008 -0.02414 D25 -1.67266 0.00000 0.00016 0.00020 0.00036 -1.67230 D26 0.43069 0.00000 0.00013 0.00018 0.00031 0.43101 D27 2.53022 0.00000 0.00016 0.00019 0.00035 2.53056 D28 1.50178 0.00000 0.00008 0.00022 0.00030 1.50208 D29 -2.67805 0.00000 0.00005 0.00020 0.00025 -2.67780 D30 -0.57853 0.00000 0.00009 0.00020 0.00029 -0.57824 D31 -0.01668 0.00000 0.00002 -0.00002 0.00000 -0.01667 D32 -3.13413 0.00000 0.00000 0.00000 -0.00001 -3.13414 D33 3.10277 0.00000 0.00005 -0.00001 0.00004 3.10281 D34 -0.01468 0.00000 0.00002 0.00001 0.00003 -0.01466 D35 0.02302 0.00000 -0.00003 0.00001 -0.00002 0.02300 D36 -3.10970 0.00000 -0.00005 0.00002 -0.00004 -3.10973 D37 3.14048 0.00000 0.00000 -0.00001 -0.00001 3.14047 D38 0.00776 0.00000 -0.00002 0.00000 -0.00003 0.00773 D39 1.26164 0.00000 -0.00022 -0.00004 -0.00026 1.26138 D40 -2.88446 0.00000 -0.00023 -0.00005 -0.00028 -2.88474 D41 -0.82874 0.00000 -0.00023 -0.00003 -0.00027 -0.82901 D42 -1.04263 0.00000 -0.00011 0.00001 -0.00011 -1.04274 D43 1.06082 0.00000 -0.00012 -0.00001 -0.00012 1.06070 D44 -3.13228 0.00000 -0.00012 0.00001 -0.00011 -3.13240 D45 -3.11355 0.00000 -0.00010 0.00002 -0.00008 -3.11363 D46 -1.01010 0.00000 -0.00011 0.00001 -0.00010 -1.01019 D47 1.07998 0.00000 -0.00011 0.00003 -0.00008 1.07990 D48 1.04284 0.00000 -0.00011 0.00001 -0.00010 1.04274 D49 -3.13689 0.00000 -0.00011 0.00000 -0.00012 -3.13701 D50 -1.04681 0.00000 -0.00012 0.00001 -0.00010 -1.04691 D51 1.02709 0.00000 -0.00002 0.00002 0.00000 1.02709 D52 3.13162 0.00000 -0.00002 0.00001 -0.00001 3.13160 D53 -1.06130 0.00000 -0.00002 0.00000 -0.00002 -1.06131 D54 -3.13714 0.00000 -0.00002 -0.00001 -0.00003 -3.13717 D55 -1.03261 0.00000 -0.00002 -0.00002 -0.00004 -1.03266 D56 1.05766 0.00000 -0.00003 -0.00002 -0.00005 1.05761 D57 -1.01624 0.00000 -0.00002 0.00000 -0.00001 -1.01625 D58 1.08828 0.00000 -0.00002 -0.00001 -0.00002 1.08826 D59 -3.10463 0.00000 -0.00002 -0.00001 -0.00003 -3.10466 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002952 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.221337D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016742 -0.068833 0.021499 2 6 0 -0.006371 -0.020302 1.525582 3 6 0 1.197025 -0.003118 2.236326 4 6 0 1.224526 0.095771 3.630814 5 6 0 0.012179 0.129253 4.313061 6 6 0 -1.193411 0.083256 3.630486 7 6 0 -1.196485 0.022650 2.245191 8 1 0 -2.136407 0.016360 1.704625 9 1 0 -2.128554 0.117156 4.175296 10 1 0 0.020842 0.213082 5.394248 11 6 0 2.525865 0.205989 4.380623 12 1 0 2.867480 -0.767719 4.740983 13 1 0 3.306382 0.622939 3.744494 14 1 0 2.403781 0.850830 5.251152 15 8 0 2.379824 -0.003674 1.531841 16 6 0 3.123058 -1.230333 1.568895 17 6 0 2.442866 -2.300862 0.732357 18 1 0 1.435246 -2.500516 1.101369 19 1 0 2.381148 -1.977591 -0.308725 20 1 0 3.012939 -3.230617 0.776624 21 6 0 4.511369 -0.896070 1.064834 22 1 0 4.972134 -0.129538 1.688542 23 1 0 5.143138 -1.785269 1.073742 24 1 0 4.452340 -0.519741 0.041781 25 1 0 3.181040 -1.571925 2.608056 26 1 0 -0.928240 0.387079 -0.365131 27 1 0 0.844632 0.453767 -0.391792 28 1 0 0.019283 -1.099134 -0.340756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504901 0.000000 3 C 2.526461 1.397717 0.000000 4 C 3.820339 2.441430 1.398260 0.000000 5 C 4.296228 2.791550 2.394621 1.391535 0.000000 6 C 3.799008 2.418762 2.768632 2.417970 1.386172 7 C 2.518922 1.391422 2.393665 2.790447 2.397566 8 H 2.707979 2.137862 3.375626 3.874581 3.381287 9 H 4.663515 3.397578 3.851434 3.397067 2.145195 10 H 5.380272 3.875795 3.376777 2.138298 1.084467 11 C 5.053943 3.822916 2.531314 1.505937 2.515765 12 H 5.575007 4.376809 3.106178 2.162727 3.023313 13 H 5.038094 4.038769 2.667565 2.150570 3.379166 14 H 5.835579 4.521900 3.357777 2.141554 2.668417 15 O 2.833532 2.386261 1.376704 2.397976 3.654942 16 C 3.688070 3.355500 2.379312 3.100723 4.365374 17 C 3.396608 3.439320 3.015572 3.953385 4.963380 18 H 3.031084 2.899944 2.753520 3.630868 4.388140 19 H 3.082577 3.591087 3.431906 4.599627 5.604615 20 H 4.443653 4.470267 3.980581 4.733885 5.727100 21 C 4.719815 4.624849 3.626932 4.286179 5.643135 22 H 5.260380 4.982369 3.816740 4.227026 5.617493 23 H 5.538748 5.462299 4.483244 5.043059 6.362808 24 H 4.491817 4.725591 3.959799 4.866086 6.195164 25 H 4.378969 3.706598 2.556493 2.766801 3.980293 26 H 1.090031 2.142568 3.381802 4.548279 4.778739 27 H 1.088984 2.150645 2.690712 4.056333 4.788939 28 H 1.092725 2.155865 3.038038 4.319001 4.813211 6 7 8 9 10 6 C 0.000000 7 C 1.386623 0.000000 8 H 2.145380 1.084299 0.000000 9 H 1.082802 2.145458 2.472739 0.000000 10 H 2.145256 3.381525 4.278521 2.472842 0.000000 11 C 3.796154 4.295297 5.379006 4.659793 2.702338 12 H 4.295137 4.834199 5.905348 5.105229 3.080922 13 H 4.533474 4.783729 5.844052 5.475393 3.699249 14 H 4.019393 4.762730 5.821297 4.715697 2.470951 15 O 4.144861 3.646855 4.519579 5.227612 4.531002 16 C 4.960603 4.548164 5.406907 6.015687 5.132302 17 C 5.225483 4.575178 5.223463 6.212771 5.824032 18 H 4.470139 3.821086 4.410814 5.385341 5.271903 19 H 5.704554 4.829380 5.332703 6.695657 6.549351 20 H 6.067920 5.519029 6.157906 7.013808 6.491083 21 C 6.331363 5.900583 6.740532 7.402038 6.335525 22 H 6.467640 6.195554 7.110056 7.527587 6.193944 23 H 7.083797 6.695647 7.525666 8.131197 6.992718 24 H 6.716912 6.087563 6.816453 7.797419 6.987425 25 H 4.787568 4.673014 5.622639 5.788007 4.575584 26 H 4.015915 2.649253 2.425075 4.704156 5.839647 27 H 4.524336 3.362395 3.670542 5.459985 5.849344 28 H 4.317341 3.069790 3.174100 5.146581 5.883212 11 12 13 14 15 11 C 0.000000 12 H 1.093009 0.000000 13 H 1.089822 1.766226 0.000000 14 H 1.090204 1.759259 1.771056 0.000000 15 O 2.860218 3.334692 2.479312 3.816285 0.000000 16 C 3.213328 3.215816 2.863818 4.290410 1.434734 17 C 4.427305 4.312761 4.285702 5.509464 2.433151 18 H 4.389548 4.277928 4.499248 5.421280 2.704026 19 H 5.174838 5.215348 4.903815 6.238005 2.698895 20 H 5.003629 4.669386 4.872807 6.086927 3.374070 21 C 4.018857 4.029009 3.307561 5.001884 2.357530 22 H 3.652959 3.762212 2.750980 4.499972 2.600090 23 H 4.663763 4.434263 4.038076 5.648350 3.319615 24 H 4.802451 4.965458 4.040918 5.763038 2.604213 25 H 2.594654 2.300966 2.474799 3.668765 2.063879 26 H 5.872463 6.466332 5.905647 6.546760 3.833338 27 H 5.065954 5.650604 4.816399 5.867830 2.503284 28 H 5.502519 5.834906 5.519041 6.384170 3.206057 16 17 18 19 20 16 C 0.000000 17 C 1.519372 0.000000 18 H 2.163483 1.091481 0.000000 19 H 2.152738 1.091863 1.776667 0.000000 20 H 2.154288 1.091506 1.768508 1.774039 0.000000 21 C 1.514336 2.522436 3.469599 2.755756 2.788991 22 H 2.155260 3.467872 4.298359 3.757338 3.779779 23 H 2.152639 2.770171 3.776349 3.094639 2.591343 24 H 2.145695 2.772593 3.761523 2.556955 3.156060 25 H 1.095400 2.143477 2.485997 3.051557 2.476622 26 H 4.771739 4.449030 4.009351 4.067788 5.470303 27 H 3.445536 3.377284 3.362461 2.877375 4.431866 28 H 3.646560 2.910236 2.459379 2.520142 3.841058 21 22 23 24 25 21 C 0.000000 22 H 1.090361 0.000000 23 H 1.090820 1.774449 0.000000 24 H 1.091671 1.770386 1.773050 0.000000 25 H 2.146646 2.476693 2.499893 3.051076 0.000000 26 H 5.768935 6.268882 6.606897 5.471612 5.437253 27 H 4.169985 4.658788 5.063421 3.761816 4.308285 28 H 4.711236 5.439568 5.359615 4.487095 4.349221 26 27 28 26 H 0.000000 27 H 1.774326 0.000000 28 H 1.762732 1.759349 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 -0.368033 -2.482468 -0.591598 2 6 0 -1.014683 -1.164556 -0.260418 3 6 0 -0.287213 0.027627 -0.316104 4 6 0 -0.886316 1.265534 -0.063530 5 6 0 -2.230232 1.285890 0.296809 6 6 0 -2.963615 0.113108 0.387382 7 6 0 -2.358044 -1.099855 0.096302 8 1 0 -2.934438 -2.017374 0.136689 9 1 0 -4.010408 0.146054 0.662334 10 1 0 -2.707616 2.240651 0.488133 11 6 0 -0.117063 2.551215 -0.215583 12 1 0 0.293454 2.890922 0.738745 13 1 0 0.710459 2.428264 -0.914012 14 1 0 -0.772809 3.339053 -0.586870 15 8 0 1.031625 -0.021509 -0.707980 16 6 0 1.996035 0.193234 0.332337 17 6 0 2.065014 -1.006148 1.262507 18 1 0 1.095742 -1.192923 1.728295 19 1 0 2.366582 -1.894554 0.703978 20 1 0 2.794882 -0.826125 2.053879 21 6 0 3.313212 0.462621 -0.364578 22 1 0 3.230657 1.330384 -1.019605 23 1 0 4.100013 0.646945 0.368127 24 1 0 3.594667 -0.401451 -0.969482 25 1 0 1.697158 1.075639 0.908476 26 1 0 -1.114016 -3.188329 -0.956890 27 1 0 0.404611 -2.358695 -1.348954 28 1 0 0.103690 -2.923594 0.289839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3976840 0.7745600 0.5600291 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 724.1972925982 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= 8.12D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000019 -0.000035 Ang= -0.01 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) = -503.954824626 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 -0.000004902 -0.000006989 0.000002049 2 6 0.000000280 -0.000003895 0.000000973 3 6 -0.000006836 -0.000000976 0.000003577 4 6 0.000002469 0.000002907 0.000001053 5 6 0.000004029 0.000002341 -0.000000173 6 6 0.000001507 -0.000001514 0.000002563 7 6 -0.000001019 -0.000004525 0.000007194 8 1 -0.000001433 -0.000007519 0.000006345 9 1 0.000003692 -0.000002559 0.000006276 10 1 0.000005111 0.000003862 0.000001380 11 6 0.000001062 0.000006122 -0.000002498 12 1 0.000007246 0.000008620 -0.000002756 13 1 0.000001730 0.000006876 -0.000006714 14 1 0.000003668 0.000006864 -0.000004396 15 8 -0.000002324 0.000002082 -0.000005693 16 6 0.000004841 0.000001411 0.000000664 17 6 0.000000523 -0.000003514 0.000000134 18 1 0.000001777 -0.000001822 0.000004568 19 1 -0.000002134 -0.000002590 0.000001941 20 1 0.000002097 0.000000513 0.000002743 21 6 -0.000002363 0.000002881 -0.000005528 22 1 -0.000001693 0.000005358 -0.000007655 23 1 0.000000987 0.000004362 -0.000004735 24 1 -0.000003868 0.000000808 -0.000005486 25 1 0.000002794 0.000003983 -0.000003276 26 1 -0.000006348 -0.000009651 0.000003271 27 1 -0.000007306 -0.000005992 -0.000000569 28 1 -0.000003588 -0.000007444 0.000004749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009651 RMS 0.000004293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004671 RMS 0.000000820 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= 8.07D-08 DEPred=-1.22D-08 R=-6.61D+00 Trust test=-6.61D+00 RLast= 3.72D-03 DXMaxT set to 6.91D-02 ITU= -1 -1 0 0 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00142 0.00346 0.00541 0.00602 0.01021 Eigenvalues --- 0.01526 0.01554 0.02065 0.02134 0.02140 Eigenvalues --- 0.02154 0.02167 0.02313 0.02797 0.04246 Eigenvalues --- 0.04655 0.05506 0.05762 0.05788 0.05857 Eigenvalues --- 0.06369 0.07175 0.07251 0.07274 0.07346 Eigenvalues --- 0.07746 0.15134 0.15850 0.15976 0.15987 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16022 0.16052 0.16093 0.16144 Eigenvalues --- 0.16233 0.17757 0.19729 0.22072 0.22462 Eigenvalues --- 0.23506 0.24880 0.25175 0.25890 0.29559 Eigenvalues --- 0.31259 0.31710 0.32068 0.33444 0.34308 Eigenvalues --- 0.34385 0.34447 0.34501 0.34529 0.34558 Eigenvalues --- 0.34569 0.34591 0.34618 0.34647 0.34676 Eigenvalues --- 0.34727 0.35107 0.35150 0.35298 0.35912 Eigenvalues --- 0.37077 0.42505 0.42780 0.45729 0.45953 Eigenvalues --- 0.47635 0.49558 0.52007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.86973530D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99132 0.01715 0.00198 -0.01669 0.00624 Iteration 1 RMS(Cart)= 0.00005686 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 2.84385 0.00000 0.00000 0.00000 0.00000 2.84385 R2 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R3 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R4 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R5 2.64130 0.00000 0.00000 -0.00001 0.00000 2.64130 R6 2.62941 0.00000 0.00000 0.00000 0.00000 2.62941 R7 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R8 2.60159 0.00000 0.00000 0.00001 0.00001 2.60160 R9 2.62962 0.00000 0.00000 0.00000 0.00000 2.62962 R10 2.84581 0.00000 0.00000 0.00000 0.00000 2.84581 R11 2.61948 0.00000 0.00000 0.00000 0.00000 2.61949 R12 2.04935 0.00000 0.00000 0.00000 0.00000 2.04934 R13 2.62034 0.00000 0.00000 0.00000 0.00000 2.62034 R14 2.04620 0.00000 0.00000 0.00000 0.00000 2.04620 R15 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R16 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R17 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R18 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R19 2.71125 0.00000 -0.00001 0.00001 0.00000 2.71126 R20 2.87120 0.00000 0.00000 0.00000 0.00000 2.87120 R21 2.86168 0.00000 0.00000 0.00000 0.00000 2.86168 R22 2.07001 0.00000 0.00000 -0.00001 0.00000 2.07000 R23 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R24 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R25 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R28 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 A1 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A2 1.93734 0.00000 0.00000 0.00000 0.00000 1.93734 A3 1.94069 0.00000 0.00000 0.00000 0.00000 1.94069 A4 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A5 1.88005 0.00000 0.00000 0.00000 0.00000 1.88005 A6 1.87611 0.00000 -0.00001 0.00000 0.00000 1.87610 A7 2.11129 0.00000 -0.00001 0.00000 0.00000 2.11128 A8 2.10830 0.00000 0.00000 0.00000 0.00001 2.10831 A9 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A10 2.12344 0.00000 0.00000 0.00000 0.00000 2.12344 A11 2.07087 0.00000 0.00000 0.00000 -0.00001 2.07086 A12 2.08687 0.00000 0.00001 0.00000 0.00000 2.08687 A13 2.06409 0.00000 0.00000 0.00000 0.00000 2.06408 A14 2.11616 0.00000 0.00000 0.00000 0.00000 2.11616 A15 2.10249 0.00000 0.00000 0.00001 0.00001 2.10249 A16 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A17 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A18 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A19 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A20 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A21 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A22 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A23 2.07536 0.00000 0.00000 0.00000 0.00000 2.07536 A24 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A25 1.94877 0.00000 0.00000 0.00001 0.00001 1.94878 A26 1.93506 0.00000 0.00000 -0.00001 -0.00001 1.93505 A27 1.92207 0.00000 0.00000 0.00000 0.00000 1.92207 A28 1.88539 0.00000 0.00000 -0.00001 -0.00001 1.88538 A29 1.87409 0.00000 0.00000 0.00000 0.00000 1.87409 A30 1.89652 0.00000 0.00000 0.00001 0.00000 1.89652 A31 2.01772 0.00000 0.00001 0.00001 0.00001 2.01774 A32 1.93507 0.00000 0.00000 0.00000 0.00000 1.93507 A33 1.85209 0.00000 0.00001 0.00000 0.00001 1.85210 A34 1.89498 0.00000 0.00000 0.00000 0.00001 1.89499 A35 1.96349 0.00000 0.00000 0.00000 0.00000 1.96349 A36 1.90317 0.00000 0.00000 0.00000 -0.00001 1.90316 A37 1.91355 0.00000 0.00000 0.00000 0.00000 1.91354 A38 1.93481 0.00000 0.00000 0.00000 -0.00001 1.93480 A39 1.91949 0.00000 0.00000 0.00000 0.00000 1.91949 A40 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A41 1.90110 0.00000 0.00000 0.00000 0.00000 1.90111 A42 1.88876 0.00000 0.00000 0.00000 0.00000 1.88876 A43 1.89694 0.00000 0.00000 0.00000 0.00000 1.89694 A44 1.93070 0.00000 0.00000 0.00000 0.00000 1.93070 A45 1.92657 0.00000 0.00000 0.00000 0.00000 1.92658 A46 1.91607 0.00000 0.00000 0.00000 0.00000 1.91607 A47 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A48 1.89291 0.00000 0.00000 0.00000 0.00000 1.89291 A49 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 D1 -2.67077 0.00000 -0.00013 -0.00002 -0.00015 -2.67092 D2 0.45912 0.00000 -0.00014 -0.00002 -0.00016 0.45896 D3 -0.55973 0.00000 -0.00013 -0.00002 -0.00015 -0.55988 D4 2.57016 0.00000 -0.00014 -0.00002 -0.00016 2.57000 D5 1.52796 0.00000 -0.00014 -0.00002 -0.00016 1.52780 D6 -1.62534 0.00000 -0.00014 -0.00002 -0.00016 -1.62550 D7 3.09624 0.00000 -0.00001 -0.00001 -0.00001 3.09623 D8 0.02306 0.00000 -0.00001 0.00001 0.00000 0.02306 D9 -0.03393 0.00000 0.00000 0.00000 -0.00001 -0.03394 D10 -3.10712 0.00000 0.00000 0.00002 0.00001 -3.10711 D11 -3.12830 0.00000 0.00001 0.00001 0.00001 -3.12828 D12 0.00453 0.00000 0.00001 0.00000 0.00001 0.00454 D13 0.00190 0.00000 0.00000 0.00000 0.00001 0.00191 D14 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D15 0.03998 0.00000 0.00000 0.00000 0.00000 0.03999 D16 -3.06953 0.00000 0.00001 0.00001 0.00002 -3.06951 D17 3.11255 0.00000 0.00000 -0.00002 -0.00001 3.11254 D18 0.00305 0.00000 0.00001 -0.00001 0.00000 0.00305 D19 -1.88078 0.00000 -0.00004 -0.00001 -0.00005 -1.88082 D20 1.32776 0.00000 -0.00003 0.00001 -0.00003 1.32773 D21 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D22 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D23 3.09558 0.00000 -0.00001 -0.00001 -0.00002 3.09556 D24 -0.02414 0.00000 -0.00001 -0.00001 -0.00001 -0.02415 D25 -1.67230 0.00000 0.00000 0.00012 0.00011 -1.67219 D26 0.43101 0.00000 0.00000 0.00011 0.00010 0.43111 D27 2.53056 0.00000 0.00000 0.00011 0.00010 2.53067 D28 1.50208 0.00000 0.00000 0.00013 0.00013 1.50220 D29 -2.67780 0.00000 0.00000 0.00012 0.00012 -2.67768 D30 -0.57824 0.00000 0.00000 0.00012 0.00012 -0.57812 D31 -0.01667 0.00000 0.00000 0.00000 0.00000 -0.01667 D32 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D33 3.10281 0.00000 0.00000 0.00000 0.00000 3.10280 D34 -0.01466 0.00000 0.00000 0.00000 -0.00001 -0.01466 D35 0.02300 0.00000 0.00000 0.00000 0.00000 0.02300 D36 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10973 D37 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D38 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D39 1.26138 0.00000 0.00003 0.00000 0.00004 1.26141 D40 -2.88474 0.00000 0.00003 0.00000 0.00004 -2.88470 D41 -0.82901 0.00000 0.00003 0.00001 0.00004 -0.82896 D42 -1.04274 0.00000 0.00001 0.00001 0.00002 -1.04272 D43 1.06070 0.00000 0.00001 0.00001 0.00001 1.06071 D44 -3.13240 0.00000 0.00001 0.00001 0.00002 -3.13238 D45 -3.11363 0.00000 0.00000 0.00001 0.00001 -3.11362 D46 -1.01019 0.00000 0.00000 0.00000 0.00001 -1.01019 D47 1.07990 0.00000 0.00000 0.00001 0.00001 1.07991 D48 1.04274 0.00000 0.00001 0.00001 0.00002 1.04276 D49 -3.13701 0.00000 0.00001 0.00001 0.00001 -3.13699 D50 -1.04691 0.00000 0.00001 0.00001 0.00002 -1.04689 D51 1.02709 0.00000 0.00001 0.00000 0.00000 1.02710 D52 3.13160 0.00000 0.00001 0.00000 0.00000 3.13161 D53 -1.06131 0.00000 0.00001 0.00000 0.00000 -1.06131 D54 -3.13717 0.00000 0.00001 0.00000 0.00001 -3.13716 D55 -1.03266 0.00000 0.00001 -0.00001 0.00000 -1.03265 D56 1.05761 0.00000 0.00001 0.00000 0.00001 1.05762 D57 -1.01625 0.00000 0.00000 -0.00001 -0.00001 -1.01626 D58 1.08826 0.00000 0.00000 -0.00001 -0.00001 1.08825 D59 -3.10466 0.00000 0.00000 -0.00001 -0.00001 -3.10467 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-4.786419D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 -DE/DX = 0.0 ! ! R2 R(1,26) 1.09 -DE/DX = 0.0 ! ! R3 R(1,27) 1.089 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3977 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3914 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3983 -DE/DX = 0.0 ! ! R8 R(3,15) 1.3767 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5059 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0845 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3866 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0828 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R16 R(11,12) 1.093 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0898 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4347 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5194 -DE/DX = 0.0 ! ! R21 R(16,21) 1.5143 -DE/DX = 0.0 ! ! R22 R(16,25) 1.0954 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0915 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0919 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0915 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0904 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0908 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,26) 110.2904 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.0012 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.1932 -DE/DX = 0.0 ! ! A4 A(26,1,27) 109.0323 -DE/DX = 0.0 ! ! A5 A(26,1,28) 107.7187 -DE/DX = 0.0 ! ! A6 A(27,1,28) 107.4929 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9678 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7968 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2321 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6639 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.6522 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.5688 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.2635 -DE/DX = 0.0 ! ! A14 A(3,4,11) 121.2472 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.4635 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0315 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.9275 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0292 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.6912 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.154 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.1404 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0732 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9092 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0157 -DE/DX = 0.0 ! ! A25 A(4,11,12) 111.6563 -DE/DX = 0.0 ! ! A26 A(4,11,13) 110.8707 -DE/DX = 0.0 ! ! A27 A(4,11,14) 110.1267 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0248 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.3774 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6624 -DE/DX = 0.0 ! ! A31 A(3,15,16) 115.607 -DE/DX = 0.0 ! ! A32 A(15,16,17) 110.8714 -DE/DX = 0.0 ! ! A33 A(15,16,21) 106.1171 -DE/DX = 0.0 ! ! A34 A(15,16,25) 108.5745 -DE/DX = 0.0 ! ! A35 A(17,16,21) 112.4999 -DE/DX = 0.0 ! ! A36 A(17,16,25) 109.0437 -DE/DX = 0.0 ! ! A37 A(21,16,25) 109.6381 -DE/DX = 0.0 ! ! A38 A(16,17,18) 110.8563 -DE/DX = 0.0 ! ! A39 A(16,17,19) 109.9787 -DE/DX = 0.0 ! ! A40 A(16,17,20) 110.1226 -DE/DX = 0.0 ! ! A41 A(18,17,19) 108.9253 -DE/DX = 0.0 ! ! A42 A(18,17,20) 108.2177 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.6865 -DE/DX = 0.0 ! ! A44 A(16,21,22) 110.6211 -DE/DX = 0.0 ! ! A45 A(16,21,23) 110.3845 -DE/DX = 0.0 ! ! A46 A(16,21,24) 109.7829 -DE/DX = 0.0 ! ! A47 A(22,21,23) 108.8839 -DE/DX = 0.0 ! ! A48 A(22,21,24) 108.4556 -DE/DX = 0.0 ! ! A49 A(23,21,24) 108.6617 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) -153.0236 -DE/DX = 0.0 ! ! D2 D(26,1,2,7) 26.3056 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -32.07 -DE/DX = 0.0 ! ! D4 D(27,1,2,7) 147.2592 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 87.5457 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) -93.1251 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.4017 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 1.3212 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -1.9442 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) -178.0247 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.2382 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.2598 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.1089 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.6069 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 2.2908 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -175.8709 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 178.3361 -DE/DX = 0.0 ! ! D18 D(15,3,4,11) 0.1745 -DE/DX = 0.0 ! ! D19 D(2,3,15,16) -107.7607 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 76.0748 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.813 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -179.5598 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 177.3636 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) -1.3832 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -95.8159 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 24.6948 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 144.9905 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) 86.0626 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) -153.4266 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -33.1309 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) -0.9553 -DE/DX = 0.0 ! ! D32 D(4,5,6,9) -179.5728 -DE/DX = 0.0 ! ! D33 D(10,5,6,7) 177.7778 -DE/DX = 0.0 ! ! D34 D(10,5,6,9) -0.8397 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) 1.3179 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -178.1745 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) 179.9356 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) 0.4432 -DE/DX = 0.0 ! ! D39 D(3,15,16,17) 72.2717 -DE/DX = 0.0 ! ! D40 D(3,15,16,21) -165.2834 -DE/DX = 0.0 ! ! D41 D(3,15,16,25) -47.4986 -DE/DX = 0.0 ! ! D42 D(15,16,17,18) -59.7446 -DE/DX = 0.0 ! ! D43 D(15,16,17,19) 60.7735 -DE/DX = 0.0 ! ! D44 D(15,16,17,20) -179.473 -DE/DX = 0.0 ! ! D45 D(21,16,17,18) -178.3979 -DE/DX = 0.0 ! ! D46 D(21,16,17,19) -57.8799 -DE/DX = 0.0 ! ! D47 D(21,16,17,20) 61.8736 -DE/DX = 0.0 ! ! D48 D(25,16,17,18) 59.7447 -DE/DX = 0.0 ! ! D49 D(25,16,17,19) -179.7373 -DE/DX = 0.0 ! ! D50 D(25,16,17,20) -59.9838 -DE/DX = 0.0 ! ! D51 D(15,16,21,22) 58.848 -DE/DX = 0.0 ! ! D52 D(15,16,21,23) 179.4277 -DE/DX = 0.0 ! ! D53 D(15,16,21,24) -60.8088 -DE/DX = 0.0 ! ! D54 D(17,16,21,22) -179.7465 -DE/DX = 0.0 ! ! D55 D(17,16,21,23) -59.1668 -DE/DX = 0.0 ! ! D56 D(17,16,21,24) 60.5967 -DE/DX = 0.0 ! ! D57 D(25,16,21,22) -58.227 -DE/DX = 0.0 ! ! D58 D(25,16,21,23) 62.3527 -DE/DX = 0.0 ! ! D59 D(25,16,21,24) -177.8838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016742 -0.068833 0.021499 2 6 0 -0.006371 -0.020302 1.525582 3 6 0 1.197025 -0.003118 2.236326 4 6 0 1.224526 0.095771 3.630814 5 6 0 0.012179 0.129253 4.313061 6 6 0 -1.193411 0.083256 3.630486 7 6 0 -1.196485 0.022650 2.245191 8 1 0 -2.136407 0.016360 1.704625 9 1 0 -2.128554 0.117156 4.175296 10 1 0 0.020842 0.213082 5.394248 11 6 0 2.525865 0.205989 4.380623 12 1 0 2.867480 -0.767719 4.740983 13 1 0 3.306382 0.622939 3.744494 14 1 0 2.403781 0.850830 5.251152 15 8 0 2.379824 -0.003674 1.531841 16 6 0 3.123058 -1.230333 1.568895 17 6 0 2.442866 -2.300862 0.732357 18 1 0 1.435246 -2.500516 1.101369 19 1 0 2.381148 -1.977591 -0.308725 20 1 0 3.012939 -3.230617 0.776624 21 6 0 4.511369 -0.896070 1.064834 22 1 0 4.972134 -0.129538 1.688542 23 1 0 5.143138 -1.785269 1.073742 24 1 0 4.452340 -0.519741 0.041781 25 1 0 3.181040 -1.571925 2.608056 26 1 0 -0.928240 0.387079 -0.365131 27 1 0 0.844632 0.453767 -0.391792 28 1 0 0.019283 -1.099134 -0.340756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504901 0.000000 3 C 2.526461 1.397717 0.000000 4 C 3.820339 2.441430 1.398260 0.000000 5 C 4.296228 2.791550 2.394621 1.391535 0.000000 6 C 3.799008 2.418762 2.768632 2.417970 1.386172 7 C 2.518922 1.391422 2.393665 2.790447 2.397566 8 H 2.707979 2.137862 3.375626 3.874581 3.381287 9 H 4.663515 3.397578 3.851434 3.397067 2.145195 10 H 5.380272 3.875795 3.376777 2.138298 1.084467 11 C 5.053943 3.822916 2.531314 1.505937 2.515765 12 H 5.575007 4.376809 3.106178 2.162727 3.023313 13 H 5.038094 4.038769 2.667565 2.150570 3.379166 14 H 5.835579 4.521900 3.357777 2.141554 2.668417 15 O 2.833532 2.386261 1.376704 2.397976 3.654942 16 C 3.688070 3.355500 2.379312 3.100723 4.365374 17 C 3.396608 3.439320 3.015572 3.953385 4.963380 18 H 3.031084 2.899944 2.753520 3.630868 4.388140 19 H 3.082577 3.591087 3.431906 4.599627 5.604615 20 H 4.443653 4.470267 3.980581 4.733885 5.727100 21 C 4.719815 4.624849 3.626932 4.286179 5.643135 22 H 5.260380 4.982369 3.816740 4.227026 5.617493 23 H 5.538748 5.462299 4.483244 5.043059 6.362808 24 H 4.491817 4.725591 3.959799 4.866086 6.195164 25 H 4.378969 3.706598 2.556493 2.766801 3.980293 26 H 1.090031 2.142568 3.381802 4.548279 4.778739 27 H 1.088984 2.150645 2.690712 4.056333 4.788939 28 H 1.092725 2.155865 3.038038 4.319001 4.813211 6 7 8 9 10 6 C 0.000000 7 C 1.386623 0.000000 8 H 2.145380 1.084299 0.000000 9 H 1.082802 2.145458 2.472739 0.000000 10 H 2.145256 3.381525 4.278521 2.472842 0.000000 11 C 3.796154 4.295297 5.379006 4.659793 2.702338 12 H 4.295137 4.834199 5.905348 5.105229 3.080922 13 H 4.533474 4.783729 5.844052 5.475393 3.699249 14 H 4.019393 4.762730 5.821297 4.715697 2.470951 15 O 4.144861 3.646855 4.519579 5.227612 4.531002 16 C 4.960603 4.548164 5.406907 6.015687 5.132302 17 C 5.225483 4.575178 5.223463 6.212771 5.824032 18 H 4.470139 3.821086 4.410814 5.385341 5.271903 19 H 5.704554 4.829380 5.332703 6.695657 6.549351 20 H 6.067920 5.519029 6.157906 7.013808 6.491083 21 C 6.331363 5.900583 6.740532 7.402038 6.335525 22 H 6.467640 6.195554 7.110056 7.527587 6.193944 23 H 7.083797 6.695647 7.525666 8.131197 6.992718 24 H 6.716912 6.087563 6.816453 7.797419 6.987425 25 H 4.787568 4.673014 5.622639 5.788007 4.575584 26 H 4.015915 2.649253 2.425075 4.704156 5.839647 27 H 4.524336 3.362395 3.670542 5.459985 5.849344 28 H 4.317341 3.069790 3.174100 5.146581 5.883212 11 12 13 14 15 11 C 0.000000 12 H 1.093009 0.000000 13 H 1.089822 1.766226 0.000000 14 H 1.090204 1.759259 1.771056 0.000000 15 O 2.860218 3.334692 2.479312 3.816285 0.000000 16 C 3.213328 3.215816 2.863818 4.290410 1.434734 17 C 4.427305 4.312761 4.285702 5.509464 2.433151 18 H 4.389548 4.277928 4.499248 5.421280 2.704026 19 H 5.174838 5.215348 4.903815 6.238005 2.698895 20 H 5.003629 4.669386 4.872807 6.086927 3.374070 21 C 4.018857 4.029009 3.307561 5.001884 2.357530 22 H 3.652959 3.762212 2.750980 4.499972 2.600090 23 H 4.663763 4.434263 4.038076 5.648350 3.319615 24 H 4.802451 4.965458 4.040918 5.763038 2.604213 25 H 2.594654 2.300966 2.474799 3.668765 2.063879 26 H 5.872463 6.466332 5.905647 6.546760 3.833338 27 H 5.065954 5.650604 4.816399 5.867830 2.503284 28 H 5.502519 5.834906 5.519041 6.384170 3.206057 16 17 18 19 20 16 C 0.000000 17 C 1.519372 0.000000 18 H 2.163483 1.091481 0.000000 19 H 2.152738 1.091863 1.776667 0.000000 20 H 2.154288 1.091506 1.768508 1.774039 0.000000 21 C 1.514336 2.522436 3.469599 2.755756 2.788991 22 H 2.155260 3.467872 4.298359 3.757338 3.779779 23 H 2.152639 2.770171 3.776349 3.094639 2.591343 24 H 2.145695 2.772593 3.761523 2.556955 3.156060 25 H 1.095400 2.143477 2.485997 3.051557 2.476622 26 H 4.771739 4.449030 4.009351 4.067788 5.470303 27 H 3.445536 3.377284 3.362461 2.877375 4.431866 28 H 3.646560 2.910236 2.459379 2.520142 3.841058 21 22 23 24 25 21 C 0.000000 22 H 1.090361 0.000000 23 H 1.090820 1.774449 0.000000 24 H 1.091671 1.770386 1.773050 0.000000 25 H 2.146646 2.476693 2.499893 3.051076 0.000000 26 H 5.768935 6.268882 6.606897 5.471612 5.437253 27 H 4.169985 4.658788 5.063421 3.761816 4.308285 28 H 4.711236 5.439568 5.359615 4.487095 4.349221 26 27 28 26 H 0.000000 27 H 1.774326 0.000000 28 H 1.762732 1.759349 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 -0.368033 -2.482468 -0.591598 2 6 0 -1.014683 -1.164556 -0.260418 3 6 0 -0.287213 0.027627 -0.316104 4 6 0 -0.886316 1.265534 -0.063530 5 6 0 -2.230232 1.285890 0.296809 6 6 0 -2.963615 0.113108 0.387382 7 6 0 -2.358044 -1.099855 0.096302 8 1 0 -2.934438 -2.017374 0.136689 9 1 0 -4.010408 0.146054 0.662334 10 1 0 -2.707616 2.240651 0.488133 11 6 0 -0.117063 2.551215 -0.215583 12 1 0 0.293454 2.890922 0.738745 13 1 0 0.710459 2.428264 -0.914012 14 1 0 -0.772809 3.339053 -0.586870 15 8 0 1.031625 -0.021509 -0.707980 16 6 0 1.996035 0.193234 0.332337 17 6 0 2.065014 -1.006148 1.262507 18 1 0 1.095742 -1.192923 1.728295 19 1 0 2.366582 -1.894554 0.703978 20 1 0 2.794882 -0.826125 2.053879 21 6 0 3.313212 0.462621 -0.364578 22 1 0 3.230657 1.330384 -1.019605 23 1 0 4.100013 0.646945 0.368127 24 1 0 3.594667 -0.401451 -0.969482 25 1 0 1.697158 1.075639 0.908476 26 1 0 -1.114016 -3.188329 -0.956890 27 1 0 0.404611 -2.358695 -1.348954 28 1 0 0.103690 -2.923594 0.289839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3976840 0.7745600 0.5600291 ********************************************************************** 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 -- -19.63181 -10.59375 -10.58672 -10.54468 -10.54334 Alpha occ. eigenvalues -- -10.53381 -10.53317 -10.53253 -10.53054 -10.52617 Alpha occ. eigenvalues -- -10.52578 -10.52571 -1.17357 -0.96180 -0.89001 Alpha occ. eigenvalues -- -0.88244 -0.84252 -0.78836 -0.77760 -0.76816 Alpha occ. eigenvalues -- -0.69507 -0.66256 -0.65111 -0.59869 -0.56030 Alpha occ. eigenvalues -- -0.54454 -0.53463 -0.51705 -0.49098 -0.48570 Alpha occ. eigenvalues -- -0.47895 -0.47049 -0.46663 -0.45660 -0.45350 Alpha occ. eigenvalues -- -0.44762 -0.43631 -0.42802 -0.41278 -0.40668 Alpha occ. eigenvalues -- -0.39974 -0.38348 -0.34364 -0.28976 -0.28294 Alpha virt. eigenvalues -- 0.01192 0.01912 0.02142 0.02328 0.03134 Alpha virt. eigenvalues -- 0.03155 0.03756 0.03847 0.05018 0.05513 Alpha virt. eigenvalues -- 0.05866 0.06250 0.06490 0.07997 0.08135 Alpha virt. eigenvalues -- 0.08487 0.08873 0.09195 0.09642 0.09738 Alpha virt. eigenvalues -- 0.11767 0.12311 0.12482 0.13024 0.13281 Alpha virt. eigenvalues -- 0.13610 0.15142 0.15468 0.15771 0.16124 Alpha virt. eigenvalues -- 0.16855 0.17461 0.17975 0.18238 0.18638 Alpha virt. eigenvalues -- 0.19464 0.20099 0.20418 0.20983 0.21148 Alpha virt. eigenvalues -- 0.21886 0.22641 0.22869 0.23148 0.23394 Alpha virt. eigenvalues -- 0.23570 0.24197 0.25001 0.25637 0.25746 Alpha virt. eigenvalues -- 0.25977 0.26238 0.26698 0.27546 0.27694 Alpha virt. eigenvalues -- 0.28140 0.28748 0.29209 0.29503 0.30373 Alpha virt. eigenvalues -- 0.31135 0.31857 0.32127 0.33233 0.34022 Alpha virt. eigenvalues -- 0.34261 0.35024 0.35513 0.37046 0.38724 Alpha virt. eigenvalues -- 0.39368 0.40273 0.40763 0.41112 0.42422 Alpha virt. eigenvalues -- 0.42702 0.44676 0.47608 0.48814 0.49375 Alpha virt. eigenvalues -- 0.50153 0.50828 0.51804 0.53379 0.54142 Alpha virt. eigenvalues -- 0.55172 0.55937 0.56390 0.56560 0.57254 Alpha virt. eigenvalues -- 0.58159 0.58871 0.59501 0.60611 0.61162 Alpha virt. eigenvalues -- 0.61738 0.62815 0.63997 0.64227 0.65498 Alpha virt. eigenvalues -- 0.65990 0.66150 0.67083 0.67188 0.67960 Alpha virt. eigenvalues -- 0.68880 0.69213 0.69581 0.70585 0.70768 Alpha virt. eigenvalues -- 0.71747 0.72076 0.72463 0.73319 0.74357 Alpha virt. eigenvalues -- 0.75018 0.75232 0.76374 0.77802 0.78335 Alpha virt. eigenvalues -- 0.78496 0.79594 0.79804 0.80890 0.81630 Alpha virt. eigenvalues -- 0.84269 0.84647 0.85754 0.85935 0.86689 Alpha virt. eigenvalues -- 0.86835 0.88193 0.88782 0.90514 0.91455 Alpha virt. eigenvalues -- 0.92132 0.92768 0.93970 0.96528 0.98284 Alpha virt. eigenvalues -- 0.98959 0.99660 1.01041 1.02163 1.03649 Alpha virt. eigenvalues -- 1.04316 1.06227 1.08192 1.08958 1.09744 Alpha virt. eigenvalues -- 1.11564 1.14027 1.15323 1.17185 1.18381 Alpha virt. eigenvalues -- 1.19282 1.20729 1.21355 1.22858 1.23378 Alpha virt. eigenvalues -- 1.23723 1.26193 1.26298 1.28981 1.29952 Alpha virt. eigenvalues -- 1.30894 1.31684 1.32599 1.34572 1.35372 Alpha virt. eigenvalues -- 1.36062 1.37022 1.37913 1.38384 1.39783 Alpha virt. eigenvalues -- 1.41243 1.41972 1.42769 1.44120 1.44345 Alpha virt. eigenvalues -- 1.47070 1.48495 1.50267 1.51688 1.53407 Alpha virt. eigenvalues -- 1.53895 1.56096 1.56422 1.57896 1.60299 Alpha virt. eigenvalues -- 1.62707 1.65970 1.66725 1.68666 1.70890 Alpha virt. eigenvalues -- 1.75436 1.76284 1.77167 1.80337 1.82012 Alpha virt. eigenvalues -- 1.82664 1.84269 1.86562 1.88271 1.88834 Alpha virt. eigenvalues -- 1.90382 1.93151 1.94269 1.95612 1.96469 Alpha virt. eigenvalues -- 1.98161 1.99858 2.01593 2.05319 2.06232 Alpha virt. eigenvalues -- 2.08771 2.13591 2.17706 2.22678 2.23080 Alpha virt. eigenvalues -- 2.24881 2.26248 2.27095 2.27633 2.28335 Alpha virt. eigenvalues -- 2.30177 2.31469 2.33667 2.35158 2.36194 Alpha virt. eigenvalues -- 2.37537 2.38523 2.39524 2.40318 2.40511 Alpha virt. eigenvalues -- 2.41921 2.42450 2.42964 2.43696 2.45174 Alpha virt. eigenvalues -- 2.46642 2.48907 2.50472 2.53880 2.54346 Alpha virt. eigenvalues -- 2.59679 2.63388 2.67650 2.69932 2.73285 Alpha virt. eigenvalues -- 2.73748 2.74227 2.75269 2.75513 2.76319 Alpha virt. eigenvalues -- 2.77201 2.79564 2.80055 2.80948 2.81765 Alpha virt. eigenvalues -- 2.84913 2.88295 2.93472 2.93989 2.94345 Alpha virt. eigenvalues -- 2.96542 2.98492 3.01090 3.02363 3.06254 Alpha virt. eigenvalues -- 3.10568 3.12271 3.14452 3.16694 3.18167 Alpha virt. eigenvalues -- 3.19860 3.21921 3.22269 3.22936 3.24601 Alpha virt. eigenvalues -- 3.27351 3.29655 3.30064 3.32033 3.33534 Alpha virt. eigenvalues -- 3.34123 3.35239 3.36051 3.36669 3.37102 Alpha virt. eigenvalues -- 3.39637 3.42262 3.42644 3.45117 3.46761 Alpha virt. eigenvalues -- 3.47765 3.49624 3.50549 3.50640 3.51771 Alpha virt. eigenvalues -- 3.54431 3.56060 3.57728 3.57975 3.59096 Alpha virt. eigenvalues -- 3.60634 3.61162 3.61683 3.62732 3.63550 Alpha virt. eigenvalues -- 3.64201 3.65345 3.67578 3.68120 3.68516 Alpha virt. eigenvalues -- 3.69811 3.70714 3.71339 3.74386 3.74556 Alpha virt. eigenvalues -- 3.76594 3.78364 3.81208 3.83017 3.85431 Alpha virt. eigenvalues -- 3.87939 3.89267 3.92323 3.95201 3.96097 Alpha virt. eigenvalues -- 4.01294 4.05361 4.08302 4.09291 4.13564 Alpha virt. eigenvalues -- 4.18560 4.21323 4.23476 4.24341 4.26827 Alpha virt. eigenvalues -- 4.29000 4.30102 4.30966 4.33980 4.36002 Alpha virt. eigenvalues -- 4.41194 4.44765 4.51866 4.58844 4.64114 Alpha virt. eigenvalues -- 4.68260 4.85350 4.91266 5.28378 5.51679 Alpha virt. eigenvalues -- 5.58925 6.03289 7.07115 7.11172 7.23643 Alpha virt. eigenvalues -- 7.36669 7.55856 23.73430 23.97684 24.03174 Alpha virt. eigenvalues -- 24.06010 24.11779 24.12905 24.17731 24.21957 Alpha virt. eigenvalues -- 24.24049 24.28182 24.40721 50.20789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.001425 -0.333927 -0.075938 -0.423756 0.170699 0.027901 2 C -0.333927 8.032442 0.073089 -1.696225 -0.183158 -0.125300 3 C -0.075938 0.073089 9.402999 -0.128659 -1.551367 -0.026429 4 C -0.423756 -1.696225 -0.128659 8.345321 0.595577 -0.180183 5 C 0.170699 -0.183158 -1.551367 0.595577 7.525911 0.541733 6 C 0.027901 -0.125300 -0.026429 -0.180183 0.541733 5.337886 7 C -0.698292 0.362522 -1.549298 -0.009978 -0.658335 0.378746 8 H 0.024353 -0.025792 0.013797 -0.022514 0.035549 0.006390 9 H 0.003001 0.010046 -0.010958 0.017699 -0.019426 0.357289 10 H -0.002408 -0.022891 0.016727 -0.030276 0.313263 0.003941 11 C -0.218529 -0.284801 -0.193283 -0.685014 -0.566765 0.011933 12 H 0.001264 0.002791 -0.121089 0.047750 0.118021 -0.003783 13 H 0.002063 0.018839 0.165101 -0.154754 -0.111607 -0.006152 14 H 0.000342 0.003533 0.041503 -0.075524 -0.023269 0.011934 15 O -0.087157 -0.232347 0.382291 0.034993 -0.027278 -0.032422 16 C 0.004890 0.256460 -0.209953 -0.285204 -0.041880 -0.024084 17 C -0.002715 -0.227983 0.001746 0.294319 0.040811 0.002425 18 H -0.016330 0.055976 -0.012362 -0.027608 -0.000174 0.003940 19 H 0.004148 0.000689 0.016846 -0.021074 -0.003007 0.000063 20 H 0.005520 0.004217 -0.020815 0.006049 0.002220 -0.000068 21 C 0.007980 0.051741 -0.075999 -0.083502 0.022315 0.001724 22 H -0.000570 0.012464 -0.008416 -0.015793 -0.001381 -0.000398 23 H 0.000681 0.001288 0.002966 0.001169 0.000302 0.000078 24 H 0.000933 -0.011426 -0.001570 0.006130 0.000073 0.000058 25 H -0.010231 -0.042442 -0.032463 0.060083 0.025782 0.004578 26 H 0.449733 -0.116853 0.079928 0.008950 0.001512 0.010049 27 H 0.473027 -0.148635 0.113335 0.012057 -0.001152 -0.004125 28 H 0.298371 0.076262 -0.147941 -0.001711 0.003913 -0.000098 7 8 9 10 11 12 1 C -0.698292 0.024353 0.003001 -0.002408 -0.218529 0.001264 2 C 0.362522 -0.025792 0.010046 -0.022891 -0.284801 0.002791 3 C -1.549298 0.013797 -0.010958 0.016727 -0.193283 -0.121089 4 C -0.009978 -0.022514 0.017699 -0.030276 -0.685014 0.047750 5 C -0.658335 0.035549 -0.019426 0.313263 -0.566765 0.118021 6 C 0.378746 0.006390 0.357289 0.003941 0.011933 -0.003783 7 C 7.664671 0.307984 -0.017701 0.035223 0.364132 0.002508 8 H 0.307984 0.544790 -0.004650 -0.000439 -0.002679 0.000000 9 H -0.017701 -0.004650 0.546133 -0.004653 0.003054 0.000003 10 H 0.035223 -0.000439 -0.004653 0.543850 0.023273 0.000268 11 C 0.364132 -0.002679 0.003054 0.023273 7.122268 0.323030 12 H 0.002508 0.000000 0.000003 0.000268 0.323030 0.516743 13 H -0.001385 0.000000 0.000015 0.000002 0.445828 -0.031433 14 H -0.001084 0.000000 -0.000034 0.002016 0.406085 -0.024674 15 O -0.037062 -0.000941 0.000161 -0.000752 -0.100258 -0.003293 16 C 0.042018 -0.000317 0.000016 -0.000003 0.033409 -0.013796 17 C -0.020076 -0.000158 0.000138 -0.000054 -0.105138 0.005959 18 H 0.001288 0.000025 0.000000 -0.000008 -0.004581 0.000029 19 H -0.003820 -0.000001 0.000000 0.000000 0.001374 -0.000002 20 H 0.003205 -0.000001 0.000000 0.000000 0.001730 0.000007 21 C 0.011226 -0.000054 -0.000013 -0.000100 0.060818 -0.002918 22 H 0.002144 0.000000 0.000000 -0.000001 0.006374 -0.000003 23 H 0.000048 0.000000 0.000000 0.000000 -0.000305 0.000054 24 H -0.001793 0.000000 0.000000 0.000000 -0.002415 -0.000016 25 H -0.003482 -0.000014 -0.000001 0.000147 0.020325 0.000264 26 H -0.065854 0.002165 -0.000033 0.000001 0.000122 -0.000001 27 H -0.072613 0.000180 0.000013 -0.000003 0.000077 0.000005 28 H 0.132107 0.000307 0.000006 -0.000001 0.001014 -0.000007 13 14 15 16 17 18 1 C 0.002063 0.000342 -0.087157 0.004890 -0.002715 -0.016330 2 C 0.018839 0.003533 -0.232347 0.256460 -0.227983 0.055976 3 C 0.165101 0.041503 0.382291 -0.209953 0.001746 -0.012362 4 C -0.154754 -0.075524 0.034993 -0.285204 0.294319 -0.027608 5 C -0.111607 -0.023269 -0.027278 -0.041880 0.040811 -0.000174 6 C -0.006152 0.011934 -0.032422 -0.024084 0.002425 0.003940 7 C -0.001385 -0.001084 -0.037062 0.042018 -0.020076 0.001288 8 H 0.000000 0.000000 -0.000941 -0.000317 -0.000158 0.000025 9 H 0.000015 -0.000034 0.000161 0.000016 0.000138 0.000000 10 H 0.000002 0.002016 -0.000752 -0.000003 -0.000054 -0.000008 11 C 0.445828 0.406085 -0.100258 0.033409 -0.105138 -0.004581 12 H -0.031433 -0.024674 -0.003293 -0.013796 0.005959 0.000029 13 H 0.503006 -0.021492 0.011963 0.013298 0.004871 0.000026 14 H -0.021492 0.511952 -0.000688 0.004852 -0.000243 -0.000004 15 O 0.011963 -0.000688 8.515210 0.185620 -0.046000 -0.010252 16 C 0.013298 0.004852 0.185620 5.361933 0.102457 0.007952 17 C 0.004871 -0.000243 -0.046000 0.102457 5.739889 0.373123 18 H 0.000026 -0.000004 -0.010252 0.007952 0.373123 0.501390 19 H -0.000009 0.000002 -0.002134 -0.033132 0.408003 -0.028597 20 H -0.000038 -0.000001 0.007886 -0.034141 0.407235 -0.020110 21 C -0.010458 -0.000237 -0.170059 0.251703 -0.360314 0.011818 22 H 0.001047 -0.000016 -0.002288 -0.023783 0.022154 -0.000323 23 H -0.000040 0.000001 0.014079 -0.066292 -0.020394 0.000111 24 H -0.000090 0.000002 -0.009151 0.018064 0.002530 -0.000283 25 H -0.005437 0.000473 -0.061154 0.416475 -0.041164 -0.007714 26 H -0.000001 0.000000 0.000456 -0.005474 0.004516 0.000018 27 H 0.000009 -0.000001 -0.003267 0.012950 -0.005841 0.000327 28 H 0.000006 0.000000 -0.004349 0.000937 -0.000420 -0.002141 19 20 21 22 23 24 1 C 0.004148 0.005520 0.007980 -0.000570 0.000681 0.000933 2 C 0.000689 0.004217 0.051741 0.012464 0.001288 -0.011426 3 C 0.016846 -0.020815 -0.075999 -0.008416 0.002966 -0.001570 4 C -0.021074 0.006049 -0.083502 -0.015793 0.001169 0.006130 5 C -0.003007 0.002220 0.022315 -0.001381 0.000302 0.000073 6 C 0.000063 -0.000068 0.001724 -0.000398 0.000078 0.000058 7 C -0.003820 0.003205 0.011226 0.002144 0.000048 -0.001793 8 H -0.000001 -0.000001 -0.000054 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 -0.000100 -0.000001 0.000000 0.000000 11 C 0.001374 0.001730 0.060818 0.006374 -0.000305 -0.002415 12 H -0.000002 0.000007 -0.002918 -0.000003 0.000054 -0.000016 13 H -0.000009 -0.000038 -0.010458 0.001047 -0.000040 -0.000090 14 H 0.000002 -0.000001 -0.000237 -0.000016 0.000001 0.000002 15 O -0.002134 0.007886 -0.170059 -0.002288 0.014079 -0.009151 16 C -0.033132 -0.034141 0.251703 -0.023783 -0.066292 0.018064 17 C 0.408003 0.407235 -0.360314 0.022154 -0.020394 0.002530 18 H -0.028597 -0.020110 0.011818 -0.000323 0.000111 -0.000283 19 H 0.505135 -0.025179 0.003196 -0.000299 0.000129 0.002792 20 H -0.025179 0.504422 -0.006284 -0.000071 0.000496 -0.000037 21 C 0.003196 -0.006284 5.614054 0.391944 0.446041 0.371424 22 H -0.000299 -0.000071 0.391944 0.512302 -0.022249 -0.026081 23 H 0.000129 0.000496 0.446041 -0.022249 0.513525 -0.028118 24 H 0.002792 -0.000037 0.371424 -0.026081 -0.028118 0.504326 25 H 0.007140 -0.002996 -0.055341 -0.007082 -0.005414 0.007098 26 H 0.000108 -0.000011 -0.000353 0.000000 0.000000 -0.000001 27 H -0.000125 -0.000108 -0.000639 -0.000005 -0.000003 0.000002 28 H -0.001053 0.000198 0.000846 -0.000004 -0.000002 0.000007 25 26 27 28 1 C -0.010231 0.449733 0.473027 0.298371 2 C -0.042442 -0.116853 -0.148635 0.076262 3 C -0.032463 0.079928 0.113335 -0.147941 4 C 0.060083 0.008950 0.012057 -0.001711 5 C 0.025782 0.001512 -0.001152 0.003913 6 C 0.004578 0.010049 -0.004125 -0.000098 7 C -0.003482 -0.065854 -0.072613 0.132107 8 H -0.000014 0.002165 0.000180 0.000307 9 H -0.000001 -0.000033 0.000013 0.000006 10 H 0.000147 0.000001 -0.000003 -0.000001 11 C 0.020325 0.000122 0.000077 0.001014 12 H 0.000264 -0.000001 0.000005 -0.000007 13 H -0.005437 -0.000001 0.000009 0.000006 14 H 0.000473 0.000000 -0.000001 0.000000 15 O -0.061154 0.000456 -0.003267 -0.004349 16 C 0.416475 -0.005474 0.012950 0.000937 17 C -0.041164 0.004516 -0.005841 -0.000420 18 H -0.007714 0.000018 0.000327 -0.002141 19 H 0.007140 0.000108 -0.000125 -0.001053 20 H -0.002996 -0.000011 -0.000108 0.000198 21 C -0.055341 -0.000353 -0.000639 0.000846 22 H -0.007082 0.000000 -0.000005 -0.000004 23 H -0.005414 0.000000 -0.000003 -0.000002 24 H 0.007098 -0.000001 0.000002 0.000007 25 H 0.598898 0.000019 -0.000136 0.000037 26 H 0.000019 0.515197 -0.020392 -0.023650 27 H -0.000136 -0.020392 0.494654 -0.033589 28 H 0.000037 -0.023650 -0.033589 0.525914 Mulliken charges: 1 1 C -0.606478 2 C 0.489420 3 C -0.143789 4 C 0.411677 5 C -0.208884 6 C -0.297628 7 C -0.167051 8 H 0.122020 9 H 0.119896 10 H 0.122879 11 C -0.661077 12 H 0.182318 13 H 0.176823 14 H 0.164573 15 O -0.321806 16 C 0.025025 17 C -0.579676 18 H 0.174464 19 H 0.168808 20 H 0.166673 21 C -0.480560 22 H 0.160335 23 H 0.161851 24 H 0.167543 25 H 0.133750 26 H 0.159850 27 H 0.183999 28 H 0.175044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087585 2 C 0.489420 3 C -0.143789 4 C 0.411677 5 C -0.086005 6 C -0.177732 7 C -0.045031 11 C -0.137364 15 O -0.321806 16 C 0.158776 17 C -0.069731 21 C 0.009169 Electronic spatial extent (au): = 2185.5310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7276 Y= 0.2271 Z= 1.0692 Tot= 1.3131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.8793 YY= -69.5285 ZZ= -77.9052 XY= 0.5287 XZ= 0.7910 YZ= 0.6688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5584 YY= 2.9091 ZZ= -5.4676 XY= 0.5287 XZ= 0.7910 YZ= 0.6688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5472 YYY= 2.0613 ZZZ= -2.6906 XYY= -4.1339 XXY= -0.0286 XXZ= 7.6074 XZZ= 9.6476 YZZ= 0.2287 YYZ= -2.8376 XYZ= -0.7260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1719.5683 YYYY= -985.6926 ZZZZ= -262.7020 XXXY= 4.4885 XXXZ= -17.7745 YYYX= -2.4410 YYYZ= 3.1338 ZZZX= 4.7083 ZZZY= 1.1378 XXYY= -447.2209 XXZZ= -352.0277 YYZZ= -211.2647 XXYZ= 6.8587 YYXZ= -2.3252 ZZXY= 1.7175 N-N= 7.241972925982D+02 E-N=-2.619565994924D+03 KE= 5.019138106439D+02 B after Tr= 0.011027 0.011641 -0.009796 Rot= 0.999999 -0.001339 0.000886 0.000528 Ang= -0.19 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 H,17,B17,16,A16,15,D15,0 H,17,B18,16,A17,15,D16,0 H,17,B19,16,A18,15,D17,0 C,16,B20,17,A19,18,D18,0 H,21,B21,16,A20,17,D19,0 H,21,B22,16,A21,17,D20,0 H,21,B23,16,A22,17,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=1.50490128 B2=1.39771709 B3=1.39826013 B4=1.39153469 B5=1.38617158 B6=1.39142154 B7=1.08429857 B8=1.08280188 B9=1.08446675 B10=1.50593652 B11=1.09300871 B12=1.08982231 B13=1.09020435 B14=1.37670438 B15=1.43473424 B16=1.51937158 B17=1.09148111 B18=1.0918632 B19=1.09150625 B20=1.5143364 B21=1.09036132 B22=1.09081987 B23=1.09167062 B24=1.09540045 B25=1.09003114 B26=1.0889838 B27=1.09272454 A1=120.96782718 A2=121.66388362 A3=118.26349438 A4=121.03148719 A5=118.23206734 A6=118.90917786 A7=120.15398947 A8=120.02917171 A9=120.46353692 A10=111.6563336 A11=110.87073072 A12=110.12666861 A13=119.56880103 A14=115.60698098 A15=110.8714085 A16=110.85625581 A17=109.97871946 A18=110.12256829 A19=112.49991932 A20=110.62112843 A21=110.38447331 A22=109.78293913 A23=109.04371799 A24=110.29036365 A25=111.00117226 A26=111.19321713 D1=177.40173607 D2=2.29076427 D3=-0.81296587 D4=-1.9442349 D5=179.60689856 D6=-179.57281958 D7=177.77783034 D8=177.36361678 D9=86.06264263 D10=-153.42664788 D11=-33.13090867 D12=178.3361297 D13=76.0747684 D14=72.27166827 D15=-59.74455486 D16=60.77346786 D17=-179.47301511 D18=-178.397904 D19=-179.74651773 D20=-59.16682395 D21=60.59671023 D22=59.74468177 D23=-153.02362443 D24=-32.0700004 D25=87.54568071 1\1\GINC-COMPUTE-0-15\FOpt\RM062X\6-311+G(2d,p)\C11H16O1\ZDANOVSKAIA\2 6-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\8. 2- Isopropoxy-1,3-dimethylbenzene\\0,1\C,-0.0209977992,-0.0760920292,0.02 28819674\C,-0.0106270044,-0.0275611548,1.5269647697\C,1.192768476,-0.0 103768873,2.2377088056\C,1.2202703286,0.0885120343,3.6321965278\C,0.00 79228856,0.1219943379,4.3144438393\C,-1.1976669216,0.0759968414,3.6318 685006\C,-1.2007413023,0.0153907926,2.2465736909\H,-2.1406626983,0.009 1010701,1.70600769\H,-2.1328099009,0.1098971232,4.1766788338\H,0.01658 55116,0.2058231009,5.3956310739\C,2.5216092482,0.1987300657,4.38200570 3\H,2.8632243262,-0.7749782053,4.7423657662\H,3.3021254976,0.615679733 8,3.7458767715\H,2.3995249234,0.8435712745,5.25253471\O,2.3755681109,- 0.0109328545,1.5332234218\C,3.118802368,-1.2375917888,1.5702778044\C,2 .4386101115,-2.3081211677,0.7337400849\H,1.4309894062,-2.5077752314,1. 1027519999\H,2.3768918198,-1.9848503383,-0.3073420806\H,3.0086824962,- 3.2378758644,0.7780071012\C,4.5071126196,-0.9033287,1.0662167312\H,4.9 678780218,-0.1367967931,1.6899249086\H,5.1388822359,-1.7925282157,1.07 51246933\H,4.4480838729,-0.5270003039,0.0431638104\H,3.1767833729,-1.5 791844847,2.6094384207\H,-0.9324962554,0.3798198821,-0.363748075\H,0.8 403759243,0.4465082803,-0.3904096274\H,0.0150273539,-1.1063931551,-0.3 39373038\\Version=EM64L-G09RevD.01\State=1-A\HF=-503.9548246\RMSD=2.58 3e-09\RMSF=4.293e-06\Dipole=0.2124804,-0.4668641,0.0614258\Quadrupole= 1.8164763,-3.3357013,1.519225,-1.7063477,0.7492788,1.1477928\PG=C01 [X (C11H16O1)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 6 hours 52 minutes 47.3 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 09:14:49 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-13362/124619/Gau-17628.chk" ----------------------------------- 8. 2-Isopropoxy-1,3-dimethylbenzene ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0167416697,-0.0688329673,0.0214993054 C,0,-0.0063708749,-0.0203020929,1.5255821078 C,0,1.1970246055,-0.0031178254,2.2363261436 C,0,1.2245264582,0.0957710962,3.6308138659 C,0,0.0121790152,0.1292533998,4.3130611773 C,0,-1.193410792,0.0832559033,3.6304858386 C,0,-1.1964851728,0.0226498545,2.2451910289 H,0,-2.1364065688,0.0163601319,1.704625028 H,0,-2.1285537713,0.1171561851,4.1752961718 H,0,0.0208416412,0.2130821628,5.3942484119 C,0,2.5258653778,0.2059891275,4.380623041 H,0,2.8674804557,-0.7677191434,4.7409831043 H,0,3.3063816271,0.6229387957,3.7444941095 H,0,2.4037810529,0.8508303364,5.251152048 O,0,2.3798242404,-0.0036737926,1.5318407598 C,0,3.1230584976,-1.2303327269,1.5688951424 C,0,2.4428662411,-2.3008621058,0.7323574229 H,0,1.4352455357,-2.5005161695,1.101369338 H,0,2.3811479494,-1.9775912764,-0.3087247426 H,0,3.0129386257,-3.2306168025,0.7766244393 C,0,4.5113687491,-0.8960696381,1.0648340692 H,0,4.9721341513,-0.1295377313,1.6885422467 H,0,5.1431383655,-1.7852691538,1.0737420313 H,0,4.4523400025,-0.5197412421,0.0417811484 H,0,3.1810395025,-1.5719254229,2.6080557587 H,0,-0.9282401259,0.387078944,-0.3651307369 H,0,0.8446320539,0.4537673422,-0.3917922893 H,0,0.0192834835,-1.0991340933,-0.3407557 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 calculate D2E/DX2 analytically ! ! R2 R(1,26) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.089 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3977 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3914 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3983 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.3767 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3915 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5059 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3862 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0845 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.093 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4347 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.5194 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.5143 calculate D2E/DX2 analytically ! ! R22 R(16,25) 1.0954 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0915 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0919 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0915 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0904 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0908 calculate D2E/DX2 analytically ! ! R28 R(21,24) 1.0917 calculate D2E/DX2 analytically ! ! A1 A(2,1,26) 110.2904 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 111.0012 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 111.1932 calculate D2E/DX2 analytically ! ! A4 A(26,1,27) 109.0323 calculate D2E/DX2 analytically ! ! A5 A(26,1,28) 107.7187 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 107.4929 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9678 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7968 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.2321 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6639 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 118.6522 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 119.5688 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.2635 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 121.2472 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.4635 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.0315 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.9275 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0292 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.6912 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.154 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.1404 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.0732 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.9092 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.0157 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 111.6563 calculate D2E/DX2 analytically ! ! A26 A(4,11,13) 110.8707 calculate D2E/DX2 analytically ! ! A27 A(4,11,14) 110.1267 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0248 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.3774 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.6624 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 115.607 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 110.8714 calculate D2E/DX2 analytically ! ! A33 A(15,16,21) 106.1171 calculate D2E/DX2 analytically ! ! A34 A(15,16,25) 108.5745 calculate D2E/DX2 analytically ! ! A35 A(17,16,21) 112.4999 calculate D2E/DX2 analytically ! ! A36 A(17,16,25) 109.0437 calculate D2E/DX2 analytically ! ! A37 A(21,16,25) 109.6381 calculate D2E/DX2 analytically ! ! A38 A(16,17,18) 110.8563 calculate D2E/DX2 analytically ! ! A39 A(16,17,19) 109.9787 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 110.1226 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 108.9253 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 108.2177 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 108.6865 calculate D2E/DX2 analytically ! ! A44 A(16,21,22) 110.6211 calculate D2E/DX2 analytically ! ! A45 A(16,21,23) 110.3845 calculate D2E/DX2 analytically ! ! A46 A(16,21,24) 109.7829 calculate D2E/DX2 analytically ! ! A47 A(22,21,23) 108.8839 calculate D2E/DX2 analytically ! ! A48 A(22,21,24) 108.4556 calculate D2E/DX2 analytically ! ! A49 A(23,21,24) 108.6617 calculate D2E/DX2 analytically ! ! D1 D(26,1,2,3) -153.0236 calculate D2E/DX2 analytically ! ! D2 D(26,1,2,7) 26.3056 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) -32.07 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,7) 147.2592 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 87.5457 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,7) -93.1251 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.4017 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 1.3212 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -1.9442 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,15) -178.0247 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -179.2382 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.2598 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.1089 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.6069 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 2.2908 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) -175.8709 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) 178.3361 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,11) 0.1745 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,16) -107.7607 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,16) 76.0748 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.813 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -179.5598 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 177.3636 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,10) -1.3832 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -95.8159 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) 24.6948 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 144.9905 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) 86.0626 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) -153.4266 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -33.1309 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) -0.9553 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,9) -179.5728 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,7) 177.7778 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,9) -0.8397 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,2) 1.3179 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -178.1745 calculate D2E/DX2 analytically ! ! D37 D(9,6,7,2) 179.9356 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,8) 0.4432 calculate D2E/DX2 analytically ! ! D39 D(3,15,16,17) 72.2717 calculate D2E/DX2 analytically ! ! D40 D(3,15,16,21) -165.2834 calculate D2E/DX2 analytically ! ! D41 D(3,15,16,25) -47.4986 calculate D2E/DX2 analytically ! ! D42 D(15,16,17,18) -59.7446 calculate D2E/DX2 analytically ! ! D43 D(15,16,17,19) 60.7735 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,20) -179.473 calculate D2E/DX2 analytically ! ! D45 D(21,16,17,18) -178.3979 calculate D2E/DX2 analytically ! ! D46 D(21,16,17,19) -57.8799 calculate D2E/DX2 analytically ! ! D47 D(21,16,17,20) 61.8736 calculate D2E/DX2 analytically ! ! D48 D(25,16,17,18) 59.7447 calculate D2E/DX2 analytically ! ! D49 D(25,16,17,19) -179.7373 calculate D2E/DX2 analytically ! ! D50 D(25,16,17,20) -59.9838 calculate D2E/DX2 analytically ! ! D51 D(15,16,21,22) 58.848 calculate D2E/DX2 analytically ! ! D52 D(15,16,21,23) 179.4277 calculate D2E/DX2 analytically ! ! D53 D(15,16,21,24) -60.8088 calculate D2E/DX2 analytically ! ! D54 D(17,16,21,22) -179.7465 calculate D2E/DX2 analytically ! ! D55 D(17,16,21,23) -59.1668 calculate D2E/DX2 analytically ! ! D56 D(17,16,21,24) 60.5967 calculate D2E/DX2 analytically ! ! D57 D(25,16,21,22) -58.227 calculate D2E/DX2 analytically ! ! D58 D(25,16,21,23) 62.3527 calculate D2E/DX2 analytically ! ! D59 D(25,16,21,24) -177.8838 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 -0.016742 -0.068833 0.021499 2 6 0 -0.006371 -0.020302 1.525582 3 6 0 1.197025 -0.003118 2.236326 4 6 0 1.224526 0.095771 3.630814 5 6 0 0.012179 0.129253 4.313061 6 6 0 -1.193411 0.083256 3.630486 7 6 0 -1.196485 0.022650 2.245191 8 1 0 -2.136407 0.016360 1.704625 9 1 0 -2.128554 0.117156 4.175296 10 1 0 0.020842 0.213082 5.394248 11 6 0 2.525865 0.205989 4.380623 12 1 0 2.867480 -0.767719 4.740983 13 1 0 3.306382 0.622939 3.744494 14 1 0 2.403781 0.850830 5.251152 15 8 0 2.379824 -0.003674 1.531841 16 6 0 3.123058 -1.230333 1.568895 17 6 0 2.442866 -2.300862 0.732357 18 1 0 1.435246 -2.500516 1.101369 19 1 0 2.381148 -1.977591 -0.308725 20 1 0 3.012939 -3.230617 0.776624 21 6 0 4.511369 -0.896070 1.064834 22 1 0 4.972134 -0.129538 1.688542 23 1 0 5.143138 -1.785269 1.073742 24 1 0 4.452340 -0.519741 0.041781 25 1 0 3.181040 -1.571925 2.608056 26 1 0 -0.928240 0.387079 -0.365131 27 1 0 0.844632 0.453767 -0.391792 28 1 0 0.019283 -1.099134 -0.340756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504901 0.000000 3 C 2.526461 1.397717 0.000000 4 C 3.820339 2.441430 1.398260 0.000000 5 C 4.296228 2.791550 2.394621 1.391535 0.000000 6 C 3.799008 2.418762 2.768632 2.417970 1.386172 7 C 2.518922 1.391422 2.393665 2.790447 2.397566 8 H 2.707979 2.137862 3.375626 3.874581 3.381287 9 H 4.663515 3.397578 3.851434 3.397067 2.145195 10 H 5.380272 3.875795 3.376777 2.138298 1.084467 11 C 5.053943 3.822916 2.531314 1.505937 2.515765 12 H 5.575007 4.376809 3.106178 2.162727 3.023313 13 H 5.038094 4.038769 2.667565 2.150570 3.379166 14 H 5.835579 4.521900 3.357777 2.141554 2.668417 15 O 2.833532 2.386261 1.376704 2.397976 3.654942 16 C 3.688070 3.355500 2.379312 3.100723 4.365374 17 C 3.396608 3.439320 3.015572 3.953385 4.963380 18 H 3.031084 2.899944 2.753520 3.630868 4.388140 19 H 3.082577 3.591087 3.431906 4.599627 5.604615 20 H 4.443653 4.470267 3.980581 4.733885 5.727100 21 C 4.719815 4.624849 3.626932 4.286179 5.643135 22 H 5.260380 4.982369 3.816740 4.227026 5.617493 23 H 5.538748 5.462299 4.483244 5.043059 6.362808 24 H 4.491817 4.725591 3.959799 4.866086 6.195164 25 H 4.378969 3.706598 2.556493 2.766801 3.980293 26 H 1.090031 2.142568 3.381802 4.548279 4.778739 27 H 1.088984 2.150645 2.690712 4.056333 4.788939 28 H 1.092725 2.155865 3.038038 4.319001 4.813211 6 7 8 9 10 6 C 0.000000 7 C 1.386623 0.000000 8 H 2.145380 1.084299 0.000000 9 H 1.082802 2.145458 2.472739 0.000000 10 H 2.145256 3.381525 4.278521 2.472842 0.000000 11 C 3.796154 4.295297 5.379006 4.659793 2.702338 12 H 4.295137 4.834199 5.905348 5.105229 3.080922 13 H 4.533474 4.783729 5.844052 5.475393 3.699249 14 H 4.019393 4.762730 5.821297 4.715697 2.470951 15 O 4.144861 3.646855 4.519579 5.227612 4.531002 16 C 4.960603 4.548164 5.406907 6.015687 5.132302 17 C 5.225483 4.575178 5.223463 6.212771 5.824032 18 H 4.470139 3.821086 4.410814 5.385341 5.271903 19 H 5.704554 4.829380 5.332703 6.695657 6.549351 20 H 6.067920 5.519029 6.157906 7.013808 6.491083 21 C 6.331363 5.900583 6.740532 7.402038 6.335525 22 H 6.467640 6.195554 7.110056 7.527587 6.193944 23 H 7.083797 6.695647 7.525666 8.131197 6.992718 24 H 6.716912 6.087563 6.816453 7.797419 6.987425 25 H 4.787568 4.673014 5.622639 5.788007 4.575584 26 H 4.015915 2.649253 2.425075 4.704156 5.839647 27 H 4.524336 3.362395 3.670542 5.459985 5.849344 28 H 4.317341 3.069790 3.174100 5.146581 5.883212 11 12 13 14 15 11 C 0.000000 12 H 1.093009 0.000000 13 H 1.089822 1.766226 0.000000 14 H 1.090204 1.759259 1.771056 0.000000 15 O 2.860218 3.334692 2.479312 3.816285 0.000000 16 C 3.213328 3.215816 2.863818 4.290410 1.434734 17 C 4.427305 4.312761 4.285702 5.509464 2.433151 18 H 4.389548 4.277928 4.499248 5.421280 2.704026 19 H 5.174838 5.215348 4.903815 6.238005 2.698895 20 H 5.003629 4.669386 4.872807 6.086927 3.374070 21 C 4.018857 4.029009 3.307561 5.001884 2.357530 22 H 3.652959 3.762212 2.750980 4.499972 2.600090 23 H 4.663763 4.434263 4.038076 5.648350 3.319615 24 H 4.802451 4.965458 4.040918 5.763038 2.604213 25 H 2.594654 2.300966 2.474799 3.668765 2.063879 26 H 5.872463 6.466332 5.905647 6.546760 3.833338 27 H 5.065954 5.650604 4.816399 5.867830 2.503284 28 H 5.502519 5.834906 5.519041 6.384170 3.206057 16 17 18 19 20 16 C 0.000000 17 C 1.519372 0.000000 18 H 2.163483 1.091481 0.000000 19 H 2.152738 1.091863 1.776667 0.000000 20 H 2.154288 1.091506 1.768508 1.774039 0.000000 21 C 1.514336 2.522436 3.469599 2.755756 2.788991 22 H 2.155260 3.467872 4.298359 3.757338 3.779779 23 H 2.152639 2.770171 3.776349 3.094639 2.591343 24 H 2.145695 2.772593 3.761523 2.556955 3.156060 25 H 1.095400 2.143477 2.485997 3.051557 2.476622 26 H 4.771739 4.449030 4.009351 4.067788 5.470303 27 H 3.445536 3.377284 3.362461 2.877375 4.431866 28 H 3.646560 2.910236 2.459379 2.520142 3.841058 21 22 23 24 25 21 C 0.000000 22 H 1.090361 0.000000 23 H 1.090820 1.774449 0.000000 24 H 1.091671 1.770386 1.773050 0.000000 25 H 2.146646 2.476693 2.499893 3.051076 0.000000 26 H 5.768935 6.268882 6.606897 5.471612 5.437253 27 H 4.169985 4.658788 5.063421 3.761816 4.308285 28 H 4.711236 5.439568 5.359615 4.487095 4.349221 26 27 28 26 H 0.000000 27 H 1.774326 0.000000 28 H 1.762732 1.759349 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 -0.368033 -2.482468 -0.591598 2 6 0 -1.014683 -1.164556 -0.260418 3 6 0 -0.287213 0.027627 -0.316104 4 6 0 -0.886316 1.265534 -0.063530 5 6 0 -2.230232 1.285890 0.296809 6 6 0 -2.963615 0.113108 0.387382 7 6 0 -2.358044 -1.099855 0.096302 8 1 0 -2.934438 -2.017374 0.136689 9 1 0 -4.010408 0.146054 0.662334 10 1 0 -2.707616 2.240651 0.488133 11 6 0 -0.117063 2.551215 -0.215583 12 1 0 0.293454 2.890922 0.738745 13 1 0 0.710459 2.428264 -0.914012 14 1 0 -0.772809 3.339053 -0.586870 15 8 0 1.031625 -0.021509 -0.707980 16 6 0 1.996035 0.193234 0.332337 17 6 0 2.065014 -1.006148 1.262507 18 1 0 1.095742 -1.192923 1.728295 19 1 0 2.366582 -1.894554 0.703978 20 1 0 2.794882 -0.826125 2.053879 21 6 0 3.313212 0.462621 -0.364578 22 1 0 3.230657 1.330384 -1.019605 23 1 0 4.100013 0.646945 0.368127 24 1 0 3.594667 -0.401451 -0.969482 25 1 0 1.697158 1.075639 0.908476 26 1 0 -1.114016 -3.188329 -0.956890 27 1 0 0.404611 -2.358695 -1.348954 28 1 0 0.103690 -2.923594 0.289839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3976840 0.7745600 0.5600291 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 724.1972925982 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= 8.12D-07 NBFU= 419 Initial guess from the checkpoint file: "/scratch/webmo-13362/124619/Gau-17628.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) = -503.954824626 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 0.14176602D+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= 9.05D+01 3.56D+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 4.82D-01. 84 vectors produced by pass 2 Test12= 1.93D-14 1.15D-09 XBig12= 1.68D-01 7.55D-02. 84 vectors produced by pass 3 Test12= 1.93D-14 1.15D-09 XBig12= 1.40D-03 6.00D-03. 84 vectors produced by pass 4 Test12= 1.93D-14 1.15D-09 XBig12= 7.79D-06 4.49D-04. 84 vectors produced by pass 5 Test12= 1.93D-14 1.15D-09 XBig12= 2.84D-08 1.97D-05. 52 vectors produced by pass 6 Test12= 1.93D-14 1.15D-09 XBig12= 1.15D-10 7.60D-07. 20 vectors produced by pass 7 Test12= 1.93D-14 1.15D-09 XBig12= 1.37D-12 1.18D-07. 20 vectors produced by pass 8 Test12= 1.93D-14 1.15D-09 XBig12= 1.38D-13 4.01D-08. 20 vectors produced by pass 9 Test12= 1.93D-14 1.15D-09 XBig12= 1.11D-14 1.06D-08. 17 vectors produced by pass 10 Test12= 1.93D-14 1.15D-09 XBig12= 1.15D-15 3.60D-09. 10 vectors produced by pass 11 Test12= 1.93D-14 1.15D-09 XBig12= 4.44D-16 2.18D-09. 5 vectors produced by pass 12 Test12= 1.93D-14 1.15D-09 XBig12= 2.57D-16 1.64D-09. 5 vectors produced by pass 13 Test12= 1.93D-14 1.15D-09 XBig12= 7.62D-15 9.97D-09. 5 vectors produced by pass 14 Test12= 1.93D-14 1.15D-09 XBig12= 1.48D-14 1.10D-08. 5 vectors produced by pass 15 Test12= 1.93D-14 1.15D-09 XBig12= 1.56D-14 1.13D-08. 5 vectors produced by pass 16 Test12= 1.93D-14 1.15D-09 XBig12= 1.55D-14 1.29D-08. 5 vectors produced by pass 17 Test12= 1.93D-14 1.15D-09 XBig12= 7.30D-15 7.48D-09. 5 vectors produced by pass 18 Test12= 1.93D-14 1.15D-09 XBig12= 1.08D-14 9.84D-09. 5 vectors produced by pass 19 Test12= 1.93D-14 1.15D-09 XBig12= 5.99D-15 6.42D-09. 5 vectors produced by pass 20 Test12= 1.93D-14 1.15D-09 XBig12= 6.15D-15 7.13D-09. 5 vectors produced by pass 21 Test12= 1.93D-14 1.15D-09 XBig12= 3.29D-15 4.89D-09. 5 vectors produced by pass 22 Test12= 1.93D-14 1.15D-09 XBig12= 9.48D-15 9.14D-09. 5 vectors produced by pass 23 Test12= 1.93D-14 1.15D-09 XBig12= 2.78D-15 4.61D-09. 5 vectors produced by pass 24 Test12= 1.93D-14 1.15D-09 XBig12= 7.22D-15 9.38D-09. 5 vectors produced by pass 25 Test12= 1.93D-14 1.15D-09 XBig12= 1.45D-15 4.25D-09. 5 vectors produced by pass 26 Test12= 1.93D-14 1.15D-09 XBig12= 1.02D-14 9.34D-09. 5 vectors produced by pass 27 Test12= 1.93D-14 1.15D-09 XBig12= 3.82D-15 6.41D-09. 5 vectors produced by pass 28 Test12= 1.93D-14 1.15D-09 XBig12= 2.10D-15 4.70D-09. 5 vectors produced by pass 29 Test12= 1.93D-14 1.15D-09 XBig12= 4.77D-15 6.52D-09. 5 vectors produced by pass 30 Test12= 1.93D-14 1.15D-09 XBig12= 2.43D-15 3.92D-09. 5 vectors produced by pass 31 Test12= 1.93D-14 1.15D-09 XBig12= 3.23D-15 4.80D-09. 5 vectors produced by pass 32 Test12= 1.93D-14 1.15D-09 XBig12= 5.49D-15 7.20D-09. 5 vectors produced by pass 33 Test12= 1.93D-14 1.15D-09 XBig12= 3.76D-15 4.82D-09. 5 vectors produced by pass 34 Test12= 1.93D-14 1.15D-09 XBig12= 4.35D-15 4.97D-09. 5 vectors produced by pass 35 Test12= 1.93D-14 1.15D-09 XBig12= 4.75D-15 5.09D-09. 5 vectors produced by pass 36 Test12= 1.93D-14 1.15D-09 XBig12= 2.55D-15 4.22D-09. 5 vectors produced by pass 37 Test12= 1.93D-14 1.15D-09 XBig12= 3.07D-15 4.69D-09. 5 vectors produced by pass 38 Test12= 1.93D-14 1.15D-09 XBig12= 1.61D-15 3.56D-09. 5 vectors produced by pass 39 Test12= 1.93D-14 1.15D-09 XBig12= 4.24D-15 4.17D-09. 5 vectors produced by pass 40 Test12= 1.93D-14 1.15D-09 XBig12= 2.27D-15 3.58D-09. 5 vectors produced by pass 41 Test12= 1.93D-14 1.15D-09 XBig12= 1.98D-15 3.55D-09. 5 vectors produced by pass 42 Test12= 1.93D-14 1.15D-09 XBig12= 1.24D-15 3.19D-09. 5 vectors produced by pass 43 Test12= 1.93D-14 1.15D-09 XBig12= 2.22D-15 3.35D-09. 5 vectors produced by pass 44 Test12= 1.93D-14 1.15D-09 XBig12= 1.20D-15 2.44D-09. 5 vectors produced by pass 45 Test12= 1.93D-14 1.15D-09 XBig12= 2.57D-15 4.68D-09. 5 vectors produced by pass 46 Test12= 1.93D-14 1.15D-09 XBig12= 1.47D-15 3.02D-09. 5 vectors produced by pass 47 Test12= 1.93D-14 1.15D-09 XBig12= 3.77D-15 4.59D-09. 5 vectors produced by pass 48 Test12= 1.93D-14 1.15D-09 XBig12= 2.17D-15 3.90D-09. 5 vectors produced by pass 49 Test12= 1.93D-14 1.15D-09 XBig12= 2.02D-15 3.37D-09. 5 vectors produced by pass 50 Test12= 1.93D-14 1.15D-09 XBig12= 2.36D-15 3.84D-09. 5 vectors produced by pass 51 Test12= 1.93D-14 1.15D-09 XBig12= 1.92D-15 3.56D-09. 5 vectors produced by pass 52 Test12= 1.93D-14 1.15D-09 XBig12= 2.48D-15 4.15D-09. 4 vectors produced by pass 53 Test12= 1.93D-14 1.15D-09 XBig12= 1.22D-15 2.32D-09. 4 vectors produced by pass 54 Test12= 1.93D-14 1.15D-09 XBig12= 1.53D-15 3.07D-09. 4 vectors produced by pass 55 Test12= 1.93D-14 1.15D-09 XBig12= 2.38D-15 4.04D-09. 4 vectors produced by pass 56 Test12= 1.93D-14 1.15D-09 XBig12= 8.96D-16 2.28D-09. 4 vectors produced by pass 57 Test12= 1.93D-14 1.15D-09 XBig12= 1.61D-15 3.01D-09. 4 vectors produced by pass 58 Test12= 1.93D-14 1.15D-09 XBig12= 1.18D-15 2.75D-09. 4 vectors produced by pass 59 Test12= 1.93D-14 1.15D-09 XBig12= 1.21D-15 2.89D-09. 4 vectors produced by pass 60 Test12= 1.93D-14 1.15D-09 XBig12= 1.96D-15 3.51D-09. 3 vectors produced by pass 61 Test12= 1.93D-14 1.15D-09 XBig12= 5.41D-16 1.81D-09. 3 vectors produced by pass 62 Test12= 1.93D-14 1.15D-09 XBig12= 1.87D-15 3.63D-09. 2 vectors produced by pass 63 Test12= 1.93D-14 1.15D-09 XBig12= 1.32D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 888 with 87 vectors. Isotropic polarizability for W= 0.000000 130.92 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 -- -19.63181 -10.59375 -10.58672 -10.54468 -10.54334 Alpha occ. eigenvalues -- -10.53381 -10.53317 -10.53253 -10.53054 -10.52617 Alpha occ. eigenvalues -- -10.52578 -10.52571 -1.17357 -0.96180 -0.89001 Alpha occ. eigenvalues -- -0.88244 -0.84252 -0.78836 -0.77760 -0.76816 Alpha occ. eigenvalues -- -0.69507 -0.66256 -0.65111 -0.59869 -0.56030 Alpha occ. eigenvalues -- -0.54454 -0.53463 -0.51705 -0.49098 -0.48570 Alpha occ. eigenvalues -- -0.47895 -0.47049 -0.46663 -0.45660 -0.45350 Alpha occ. eigenvalues -- -0.44762 -0.43631 -0.42802 -0.41278 -0.40668 Alpha occ. eigenvalues -- -0.39974 -0.38348 -0.34364 -0.28976 -0.28294 Alpha virt. eigenvalues -- 0.01192 0.01912 0.02142 0.02328 0.03134 Alpha virt. eigenvalues -- 0.03155 0.03756 0.03847 0.05018 0.05513 Alpha virt. eigenvalues -- 0.05866 0.06250 0.06490 0.07997 0.08135 Alpha virt. eigenvalues -- 0.08487 0.08873 0.09195 0.09642 0.09738 Alpha virt. eigenvalues -- 0.11767 0.12311 0.12482 0.13024 0.13281 Alpha virt. eigenvalues -- 0.13610 0.15142 0.15468 0.15771 0.16124 Alpha virt. eigenvalues -- 0.16855 0.17461 0.17975 0.18238 0.18638 Alpha virt. eigenvalues -- 0.19464 0.20099 0.20418 0.20983 0.21148 Alpha virt. eigenvalues -- 0.21886 0.22641 0.22869 0.23148 0.23394 Alpha virt. eigenvalues -- 0.23570 0.24197 0.25001 0.25637 0.25746 Alpha virt. eigenvalues -- 0.25977 0.26238 0.26698 0.27546 0.27694 Alpha virt. eigenvalues -- 0.28140 0.28748 0.29209 0.29503 0.30373 Alpha virt. eigenvalues -- 0.31135 0.31857 0.32127 0.33233 0.34022 Alpha virt. eigenvalues -- 0.34261 0.35024 0.35513 0.37046 0.38724 Alpha virt. eigenvalues -- 0.39368 0.40273 0.40763 0.41112 0.42422 Alpha virt. eigenvalues -- 0.42702 0.44676 0.47608 0.48814 0.49375 Alpha virt. eigenvalues -- 0.50153 0.50828 0.51804 0.53379 0.54142 Alpha virt. eigenvalues -- 0.55172 0.55937 0.56390 0.56560 0.57254 Alpha virt. eigenvalues -- 0.58159 0.58871 0.59501 0.60611 0.61162 Alpha virt. eigenvalues -- 0.61738 0.62815 0.63997 0.64227 0.65498 Alpha virt. eigenvalues -- 0.65990 0.66150 0.67083 0.67188 0.67960 Alpha virt. eigenvalues -- 0.68880 0.69213 0.69581 0.70585 0.70768 Alpha virt. eigenvalues -- 0.71747 0.72076 0.72463 0.73319 0.74357 Alpha virt. eigenvalues -- 0.75018 0.75232 0.76374 0.77802 0.78335 Alpha virt. eigenvalues -- 0.78496 0.79594 0.79804 0.80890 0.81630 Alpha virt. eigenvalues -- 0.84269 0.84647 0.85754 0.85935 0.86689 Alpha virt. eigenvalues -- 0.86835 0.88193 0.88782 0.90514 0.91455 Alpha virt. eigenvalues -- 0.92132 0.92768 0.93970 0.96528 0.98284 Alpha virt. eigenvalues -- 0.98959 0.99660 1.01041 1.02163 1.03649 Alpha virt. eigenvalues -- 1.04316 1.06227 1.08192 1.08958 1.09744 Alpha virt. eigenvalues -- 1.11564 1.14027 1.15323 1.17185 1.18381 Alpha virt. eigenvalues -- 1.19282 1.20729 1.21355 1.22858 1.23378 Alpha virt. eigenvalues -- 1.23723 1.26193 1.26298 1.28981 1.29952 Alpha virt. eigenvalues -- 1.30894 1.31684 1.32599 1.34572 1.35372 Alpha virt. eigenvalues -- 1.36062 1.37022 1.37913 1.38384 1.39783 Alpha virt. eigenvalues -- 1.41243 1.41972 1.42769 1.44120 1.44345 Alpha virt. eigenvalues -- 1.47070 1.48495 1.50267 1.51688 1.53407 Alpha virt. eigenvalues -- 1.53895 1.56096 1.56422 1.57896 1.60299 Alpha virt. eigenvalues -- 1.62707 1.65970 1.66725 1.68666 1.70890 Alpha virt. eigenvalues -- 1.75436 1.76284 1.77167 1.80337 1.82012 Alpha virt. eigenvalues -- 1.82664 1.84269 1.86562 1.88271 1.88834 Alpha virt. eigenvalues -- 1.90382 1.93151 1.94269 1.95612 1.96469 Alpha virt. eigenvalues -- 1.98161 1.99858 2.01593 2.05319 2.06232 Alpha virt. eigenvalues -- 2.08771 2.13591 2.17706 2.22678 2.23080 Alpha virt. eigenvalues -- 2.24881 2.26248 2.27095 2.27633 2.28335 Alpha virt. eigenvalues -- 2.30177 2.31469 2.33667 2.35158 2.36194 Alpha virt. eigenvalues -- 2.37537 2.38523 2.39524 2.40318 2.40511 Alpha virt. eigenvalues -- 2.41921 2.42450 2.42964 2.43696 2.45174 Alpha virt. eigenvalues -- 2.46642 2.48907 2.50472 2.53880 2.54346 Alpha virt. eigenvalues -- 2.59679 2.63388 2.67650 2.69932 2.73285 Alpha virt. eigenvalues -- 2.73748 2.74227 2.75269 2.75513 2.76319 Alpha virt. eigenvalues -- 2.77201 2.79564 2.80055 2.80948 2.81765 Alpha virt. eigenvalues -- 2.84913 2.88295 2.93472 2.93989 2.94345 Alpha virt. eigenvalues -- 2.96542 2.98492 3.01090 3.02363 3.06254 Alpha virt. eigenvalues -- 3.10568 3.12271 3.14452 3.16694 3.18167 Alpha virt. eigenvalues -- 3.19860 3.21921 3.22269 3.22936 3.24601 Alpha virt. eigenvalues -- 3.27351 3.29655 3.30064 3.32033 3.33534 Alpha virt. eigenvalues -- 3.34123 3.35239 3.36051 3.36669 3.37102 Alpha virt. eigenvalues -- 3.39637 3.42262 3.42644 3.45117 3.46761 Alpha virt. eigenvalues -- 3.47765 3.49624 3.50549 3.50640 3.51771 Alpha virt. eigenvalues -- 3.54431 3.56060 3.57728 3.57975 3.59096 Alpha virt. eigenvalues -- 3.60634 3.61162 3.61683 3.62732 3.63550 Alpha virt. eigenvalues -- 3.64201 3.65345 3.67578 3.68120 3.68516 Alpha virt. eigenvalues -- 3.69811 3.70714 3.71339 3.74386 3.74556 Alpha virt. eigenvalues -- 3.76594 3.78364 3.81208 3.83017 3.85431 Alpha virt. eigenvalues -- 3.87939 3.89267 3.92323 3.95201 3.96097 Alpha virt. eigenvalues -- 4.01294 4.05361 4.08302 4.09291 4.13564 Alpha virt. eigenvalues -- 4.18560 4.21323 4.23476 4.24341 4.26827 Alpha virt. eigenvalues -- 4.29000 4.30102 4.30966 4.33980 4.36002 Alpha virt. eigenvalues -- 4.41194 4.44765 4.51866 4.58844 4.64114 Alpha virt. eigenvalues -- 4.68260 4.85350 4.91266 5.28378 5.51679 Alpha virt. eigenvalues -- 5.58925 6.03289 7.07115 7.11172 7.23643 Alpha virt. eigenvalues -- 7.36669 7.55856 23.73430 23.97684 24.03174 Alpha virt. eigenvalues -- 24.06010 24.11779 24.12905 24.17731 24.21957 Alpha virt. eigenvalues -- 24.24049 24.28182 24.40721 50.20789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.001425 -0.333927 -0.075938 -0.423756 0.170699 0.027901 2 C -0.333927 8.032443 0.073089 -1.696225 -0.183158 -0.125300 3 C -0.075938 0.073089 9.403000 -0.128659 -1.551367 -0.026429 4 C -0.423756 -1.696225 -0.128659 8.345322 0.595577 -0.180183 5 C 0.170699 -0.183158 -1.551367 0.595577 7.525911 0.541733 6 C 0.027901 -0.125300 -0.026429 -0.180183 0.541733 5.337886 7 C -0.698292 0.362522 -1.549298 -0.009978 -0.658335 0.378746 8 H 0.024353 -0.025792 0.013797 -0.022514 0.035549 0.006390 9 H 0.003001 0.010046 -0.010958 0.017699 -0.019426 0.357289 10 H -0.002408 -0.022891 0.016727 -0.030276 0.313263 0.003941 11 C -0.218529 -0.284801 -0.193283 -0.685014 -0.566765 0.011933 12 H 0.001264 0.002791 -0.121089 0.047750 0.118021 -0.003783 13 H 0.002063 0.018839 0.165101 -0.154754 -0.111607 -0.006152 14 H 0.000342 0.003533 0.041503 -0.075524 -0.023269 0.011934 15 O -0.087157 -0.232347 0.382291 0.034993 -0.027278 -0.032422 16 C 0.004890 0.256460 -0.209953 -0.285205 -0.041880 -0.024084 17 C -0.002715 -0.227983 0.001747 0.294319 0.040811 0.002425 18 H -0.016330 0.055976 -0.012362 -0.027608 -0.000174 0.003940 19 H 0.004148 0.000689 0.016846 -0.021074 -0.003007 0.000063 20 H 0.005520 0.004217 -0.020815 0.006049 0.002220 -0.000068 21 C 0.007980 0.051741 -0.075999 -0.083502 0.022315 0.001724 22 H -0.000570 0.012464 -0.008416 -0.015793 -0.001381 -0.000398 23 H 0.000681 0.001288 0.002966 0.001169 0.000302 0.000078 24 H 0.000933 -0.011426 -0.001570 0.006130 0.000073 0.000058 25 H -0.010231 -0.042442 -0.032463 0.060083 0.025782 0.004578 26 H 0.449733 -0.116853 0.079928 0.008950 0.001512 0.010049 27 H 0.473027 -0.148635 0.113335 0.012057 -0.001152 -0.004125 28 H 0.298371 0.076262 -0.147941 -0.001711 0.003913 -0.000098 7 8 9 10 11 12 1 C -0.698292 0.024353 0.003001 -0.002408 -0.218529 0.001264 2 C 0.362522 -0.025792 0.010046 -0.022891 -0.284801 0.002791 3 C -1.549298 0.013797 -0.010958 0.016727 -0.193283 -0.121089 4 C -0.009978 -0.022514 0.017699 -0.030276 -0.685014 0.047750 5 C -0.658335 0.035549 -0.019426 0.313263 -0.566765 0.118021 6 C 0.378746 0.006390 0.357289 0.003941 0.011933 -0.003783 7 C 7.664671 0.307984 -0.017701 0.035223 0.364132 0.002508 8 H 0.307984 0.544790 -0.004650 -0.000439 -0.002679 0.000000 9 H -0.017701 -0.004650 0.546133 -0.004653 0.003054 0.000003 10 H 0.035223 -0.000439 -0.004653 0.543850 0.023273 0.000268 11 C 0.364132 -0.002679 0.003054 0.023273 7.122268 0.323030 12 H 0.002508 0.000000 0.000003 0.000268 0.323030 0.516743 13 H -0.001385 0.000000 0.000015 0.000002 0.445828 -0.031433 14 H -0.001084 0.000000 -0.000034 0.002016 0.406085 -0.024674 15 O -0.037062 -0.000941 0.000161 -0.000752 -0.100258 -0.003293 16 C 0.042018 -0.000317 0.000016 -0.000003 0.033409 -0.013796 17 C -0.020076 -0.000158 0.000138 -0.000054 -0.105138 0.005959 18 H 0.001288 0.000025 0.000000 -0.000008 -0.004581 0.000029 19 H -0.003820 -0.000001 0.000000 0.000000 0.001374 -0.000002 20 H 0.003205 -0.000001 0.000000 0.000000 0.001730 0.000007 21 C 0.011226 -0.000054 -0.000013 -0.000100 0.060818 -0.002918 22 H 0.002144 0.000000 0.000000 -0.000001 0.006374 -0.000003 23 H 0.000048 0.000000 0.000000 0.000000 -0.000305 0.000054 24 H -0.001793 0.000000 0.000000 0.000000 -0.002415 -0.000016 25 H -0.003482 -0.000014 -0.000001 0.000147 0.020325 0.000264 26 H -0.065854 0.002165 -0.000033 0.000001 0.000122 -0.000001 27 H -0.072613 0.000180 0.000013 -0.000003 0.000077 0.000005 28 H 0.132107 0.000307 0.000006 -0.000001 0.001014 -0.000007 13 14 15 16 17 18 1 C 0.002063 0.000342 -0.087157 0.004890 -0.002715 -0.016330 2 C 0.018839 0.003533 -0.232347 0.256460 -0.227983 0.055976 3 C 0.165101 0.041503 0.382291 -0.209953 0.001747 -0.012362 4 C -0.154754 -0.075524 0.034993 -0.285205 0.294319 -0.027608 5 C -0.111607 -0.023269 -0.027278 -0.041880 0.040811 -0.000174 6 C -0.006152 0.011934 -0.032422 -0.024084 0.002425 0.003940 7 C -0.001385 -0.001084 -0.037062 0.042018 -0.020076 0.001288 8 H 0.000000 0.000000 -0.000941 -0.000317 -0.000158 0.000025 9 H 0.000015 -0.000034 0.000161 0.000016 0.000138 0.000000 10 H 0.000002 0.002016 -0.000752 -0.000003 -0.000054 -0.000008 11 C 0.445828 0.406085 -0.100258 0.033409 -0.105138 -0.004581 12 H -0.031433 -0.024674 -0.003293 -0.013796 0.005959 0.000029 13 H 0.503006 -0.021492 0.011963 0.013298 0.004871 0.000026 14 H -0.021492 0.511952 -0.000688 0.004852 -0.000243 -0.000004 15 O 0.011963 -0.000688 8.515210 0.185620 -0.046000 -0.010252 16 C 0.013298 0.004852 0.185620 5.361933 0.102457 0.007952 17 C 0.004871 -0.000243 -0.046000 0.102457 5.739889 0.373123 18 H 0.000026 -0.000004 -0.010252 0.007952 0.373123 0.501390 19 H -0.000009 0.000002 -0.002134 -0.033132 0.408003 -0.028597 20 H -0.000038 -0.000001 0.007886 -0.034141 0.407235 -0.020110 21 C -0.010458 -0.000237 -0.170059 0.251703 -0.360314 0.011818 22 H 0.001047 -0.000016 -0.002288 -0.023783 0.022154 -0.000323 23 H -0.000040 0.000001 0.014079 -0.066292 -0.020394 0.000111 24 H -0.000090 0.000002 -0.009151 0.018064 0.002530 -0.000283 25 H -0.005437 0.000473 -0.061154 0.416475 -0.041164 -0.007714 26 H -0.000001 0.000000 0.000456 -0.005474 0.004516 0.000018 27 H 0.000009 -0.000001 -0.003267 0.012950 -0.005841 0.000327 28 H 0.000006 0.000000 -0.004349 0.000937 -0.000420 -0.002141 19 20 21 22 23 24 1 C 0.004148 0.005520 0.007980 -0.000570 0.000681 0.000933 2 C 0.000689 0.004217 0.051741 0.012464 0.001288 -0.011426 3 C 0.016846 -0.020815 -0.075999 -0.008416 0.002966 -0.001570 4 C -0.021074 0.006049 -0.083502 -0.015793 0.001169 0.006130 5 C -0.003007 0.002220 0.022315 -0.001381 0.000302 0.000073 6 C 0.000063 -0.000068 0.001724 -0.000398 0.000078 0.000058 7 C -0.003820 0.003205 0.011226 0.002144 0.000048 -0.001793 8 H -0.000001 -0.000001 -0.000054 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 -0.000100 -0.000001 0.000000 0.000000 11 C 0.001374 0.001730 0.060818 0.006374 -0.000305 -0.002415 12 H -0.000002 0.000007 -0.002918 -0.000003 0.000054 -0.000016 13 H -0.000009 -0.000038 -0.010458 0.001047 -0.000040 -0.000090 14 H 0.000002 -0.000001 -0.000237 -0.000016 0.000001 0.000002 15 O -0.002134 0.007886 -0.170059 -0.002288 0.014079 -0.009151 16 C -0.033132 -0.034141 0.251703 -0.023783 -0.066292 0.018064 17 C 0.408003 0.407235 -0.360314 0.022154 -0.020394 0.002530 18 H -0.028597 -0.020110 0.011818 -0.000323 0.000111 -0.000283 19 H 0.505135 -0.025179 0.003196 -0.000299 0.000129 0.002792 20 H -0.025179 0.504422 -0.006284 -0.000071 0.000496 -0.000037 21 C 0.003196 -0.006284 5.614054 0.391944 0.446041 0.371424 22 H -0.000299 -0.000071 0.391944 0.512302 -0.022249 -0.026081 23 H 0.000129 0.000496 0.446041 -0.022249 0.513525 -0.028118 24 H 0.002792 -0.000037 0.371424 -0.026081 -0.028118 0.504326 25 H 0.007140 -0.002996 -0.055341 -0.007082 -0.005414 0.007098 26 H 0.000108 -0.000011 -0.000353 0.000000 0.000000 -0.000001 27 H -0.000125 -0.000108 -0.000639 -0.000005 -0.000003 0.000002 28 H -0.001053 0.000198 0.000846 -0.000004 -0.000002 0.000007 25 26 27 28 1 C -0.010231 0.449733 0.473027 0.298371 2 C -0.042442 -0.116853 -0.148635 0.076262 3 C -0.032463 0.079928 0.113335 -0.147941 4 C 0.060083 0.008950 0.012057 -0.001711 5 C 0.025782 0.001512 -0.001152 0.003913 6 C 0.004578 0.010049 -0.004125 -0.000098 7 C -0.003482 -0.065854 -0.072613 0.132107 8 H -0.000014 0.002165 0.000180 0.000307 9 H -0.000001 -0.000033 0.000013 0.000006 10 H 0.000147 0.000001 -0.000003 -0.000001 11 C 0.020325 0.000122 0.000077 0.001014 12 H 0.000264 -0.000001 0.000005 -0.000007 13 H -0.005437 -0.000001 0.000009 0.000006 14 H 0.000473 0.000000 -0.000001 0.000000 15 O -0.061154 0.000456 -0.003267 -0.004349 16 C 0.416475 -0.005474 0.012950 0.000937 17 C -0.041164 0.004516 -0.005841 -0.000420 18 H -0.007714 0.000018 0.000327 -0.002141 19 H 0.007140 0.000108 -0.000125 -0.001053 20 H -0.002996 -0.000011 -0.000108 0.000198 21 C -0.055341 -0.000353 -0.000639 0.000846 22 H -0.007082 0.000000 -0.000005 -0.000004 23 H -0.005414 0.000000 -0.000003 -0.000002 24 H 0.007098 -0.000001 0.000002 0.000007 25 H 0.598898 0.000019 -0.000136 0.000037 26 H 0.000019 0.515197 -0.020392 -0.023650 27 H -0.000136 -0.020392 0.494654 -0.033589 28 H 0.000037 -0.023650 -0.033589 0.525914 Mulliken charges: 1 1 C -0.606478 2 C 0.489420 3 C -0.143789 4 C 0.411677 5 C -0.208884 6 C -0.297628 7 C -0.167051 8 H 0.122020 9 H 0.119896 10 H 0.122879 11 C -0.661077 12 H 0.182318 13 H 0.176823 14 H 0.164573 15 O -0.321806 16 C 0.025025 17 C -0.579676 18 H 0.174464 19 H 0.168808 20 H 0.166673 21 C -0.480560 22 H 0.160335 23 H 0.161851 24 H 0.167543 25 H 0.133750 26 H 0.159850 27 H 0.183999 28 H 0.175044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087584 2 C 0.489420 3 C -0.143789 4 C 0.411677 5 C -0.086005 6 C -0.177732 7 C -0.045031 11 C -0.137364 15 O -0.321806 16 C 0.158775 17 C -0.069731 21 C 0.009169 APT charges: 1 1 C 0.022930 2 C 0.004992 3 C 0.400401 4 C 0.007011 5 C -0.065679 6 C -0.063059 7 C -0.065831 8 H 0.034341 9 H 0.035267 10 H 0.033014 11 C 0.020402 12 H -0.008512 13 H 0.020289 14 H -0.000545 15 O -0.860664 16 C 0.564062 17 C -0.057030 18 H 0.006695 19 H 0.007277 20 H 0.003937 21 C -0.009924 22 H 0.006237 23 H -0.002331 24 H 0.005907 25 H -0.051003 26 H -0.002706 27 H 0.020975 28 H -0.006455 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034744 2 C 0.004992 3 C 0.400401 4 C 0.007011 5 C -0.032665 6 C -0.027792 7 C -0.031490 11 C 0.031636 15 O -0.860664 16 C 0.513059 17 C -0.039122 21 C -0.000111 Electronic spatial extent (au): = 2185.5310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7276 Y= 0.2271 Z= 1.0692 Tot= 1.3131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.8792 YY= -69.5285 ZZ= -77.9052 XY= 0.5287 XZ= 0.7910 YZ= 0.6688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5584 YY= 2.9091 ZZ= -5.4676 XY= 0.5287 XZ= 0.7910 YZ= 0.6688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5472 YYY= 2.0613 ZZZ= -2.6906 XYY= -4.1339 XXY= -0.0286 XXZ= 7.6074 XZZ= 9.6476 YZZ= 0.2287 YYZ= -2.8376 XYZ= -0.7260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1719.5682 YYYY= -985.6926 ZZZZ= -262.7020 XXXY= 4.4885 XXXZ= -17.7745 YYYX= -2.4410 YYYZ= 3.1338 ZZZX= 4.7083 ZZZY= 1.1378 XXYY= -447.2209 XXZZ= -352.0277 YYZZ= -211.2647 XXYZ= 6.8587 YYXZ= -2.3252 ZZXY= 1.7175 N-N= 7.241972925982D+02 E-N=-2.619565996028D+03 KE= 5.019138105755D+02 Exact polarizability: 154.768 0.836 143.846 -6.138 2.122 94.153 Approx polarizability: 178.914 0.920 179.091 -10.737 5.100 128.643 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 --- -16.5784 -10.3169 -0.0006 -0.0005 -0.0003 10.4440 Low frequencies --- 63.1650 85.3553 97.1903 Diagonal vibrational polarizability: 9.7509688 6.4948734 7.9006935 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 -- 62.6884 85.2938 97.1348 Red. masses -- 2.8291 3.1421 2.3790 Frc consts -- 0.0066 0.0135 0.0132 IR Inten -- 0.0427 0.6947 0.9058 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.07 0.02 0.01 -0.05 0.08 0.01 0.17 2 6 0.04 0.01 -0.04 0.04 0.01 0.00 0.04 0.02 0.05 3 6 0.01 0.03 -0.03 0.01 0.03 -0.07 0.00 0.05 0.02 4 6 -0.02 0.01 0.02 -0.01 0.02 -0.08 -0.05 0.03 0.00 5 6 -0.01 -0.03 0.06 0.03 0.00 0.04 -0.06 0.00 -0.07 6 6 0.03 -0.05 0.05 0.07 -0.02 0.16 -0.04 -0.02 -0.09 7 6 0.05 -0.03 0.00 0.07 -0.01 0.12 0.02 -0.01 -0.01 8 1 0.07 -0.05 0.00 0.10 -0.02 0.20 0.05 -0.03 0.01 9 1 0.03 -0.08 0.09 0.10 -0.04 0.26 -0.05 -0.04 -0.15 10 1 -0.02 -0.05 0.10 0.02 -0.01 0.05 -0.10 -0.01 -0.11 11 6 -0.05 0.04 0.02 -0.04 0.03 -0.18 -0.05 0.05 0.08 12 1 -0.07 0.04 0.03 -0.01 0.09 -0.22 -0.03 -0.04 0.09 13 1 -0.05 0.07 0.03 -0.06 0.00 -0.20 -0.07 0.10 0.05 14 1 -0.08 0.02 0.03 -0.06 -0.01 -0.20 -0.06 0.08 0.16 15 8 0.00 0.06 -0.04 0.01 0.07 -0.06 -0.01 0.10 -0.01 16 6 0.01 0.03 -0.04 -0.06 -0.04 0.03 0.03 -0.04 -0.02 17 6 -0.17 0.14 0.11 -0.13 -0.13 -0.08 -0.01 -0.10 -0.10 18 1 -0.21 0.28 0.07 -0.15 -0.15 -0.13 0.01 -0.06 -0.05 19 1 -0.21 0.04 0.23 -0.12 -0.08 -0.15 -0.12 -0.09 -0.18 20 1 -0.20 0.16 0.13 -0.16 -0.22 -0.03 0.06 -0.21 -0.14 21 6 0.06 -0.24 -0.05 0.00 0.03 0.18 0.03 -0.09 -0.05 22 1 0.19 -0.31 -0.16 0.06 0.10 0.26 0.07 -0.05 0.00 23 1 0.07 -0.25 -0.05 -0.07 -0.04 0.27 0.06 -0.17 -0.06 24 1 -0.05 -0.35 0.07 0.06 0.10 0.11 -0.05 -0.07 -0.10 25 1 0.12 0.14 -0.15 -0.11 -0.09 0.09 0.11 -0.05 0.05 26 1 0.08 0.02 -0.08 0.04 0.10 -0.24 0.16 0.09 -0.15 27 1 0.05 0.07 -0.08 0.15 0.05 0.09 0.35 0.02 0.45 28 1 0.09 0.03 -0.08 -0.15 -0.12 -0.02 -0.27 -0.09 0.31 4 5 6 A A A Frequencies -- 156.3515 190.3823 198.1695 Red. masses -- 1.8147 1.2144 1.4893 Frc consts -- 0.0261 0.0259 0.0345 IR Inten -- 0.9588 0.6961 0.9219 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.06 0.01 -0.01 0.04 0.03 -0.02 0.07 2 6 0.01 0.02 0.05 0.01 0.00 0.01 0.01 -0.01 0.01 3 6 0.00 0.03 0.07 0.00 0.00 -0.04 0.00 0.00 -0.05 4 6 -0.04 0.03 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.02 5 6 -0.06 0.01 -0.06 0.01 0.00 -0.03 0.01 0.00 -0.04 6 6 -0.03 -0.01 -0.02 0.01 0.01 0.00 0.01 0.00 -0.02 7 6 0.01 -0.01 0.04 0.02 0.00 0.03 0.02 -0.01 0.03 8 1 0.03 -0.02 0.04 0.03 0.00 0.07 0.03 -0.01 0.09 9 1 -0.03 -0.03 -0.05 0.01 0.01 0.01 0.01 0.00 -0.01 10 1 -0.10 0.00 -0.13 0.01 0.00 -0.02 0.01 0.00 -0.03 11 6 -0.07 0.03 -0.07 0.00 0.02 0.07 0.05 -0.02 0.08 12 1 -0.01 0.05 -0.10 -0.49 0.22 0.21 0.35 -0.29 0.05 13 1 -0.11 0.02 -0.12 0.33 -0.03 0.48 -0.14 0.10 -0.17 14 1 -0.10 0.02 -0.05 0.11 -0.09 -0.38 0.01 0.13 0.48 15 8 0.00 0.03 0.07 0.00 -0.01 -0.04 -0.01 0.01 -0.07 16 6 0.04 -0.04 0.04 -0.02 -0.01 -0.02 -0.04 0.00 -0.03 17 6 0.07 -0.08 -0.01 -0.03 -0.02 -0.03 -0.09 0.00 -0.03 18 1 0.09 -0.09 0.04 -0.03 -0.01 -0.03 -0.10 0.03 -0.05 19 1 0.03 -0.06 -0.07 -0.03 -0.01 -0.03 -0.08 0.00 -0.02 20 1 0.11 -0.13 -0.04 -0.03 -0.02 -0.03 -0.10 0.00 -0.02 21 6 0.02 -0.07 0.00 0.00 0.01 0.01 -0.01 0.03 0.04 22 1 0.03 -0.04 0.04 0.01 0.01 0.02 0.01 0.04 0.04 23 1 0.06 -0.15 -0.03 -0.03 0.01 0.04 -0.06 0.04 0.09 24 1 -0.06 -0.06 -0.06 0.02 0.01 0.02 0.04 0.04 0.04 25 1 0.09 -0.05 0.09 -0.04 -0.02 -0.02 -0.06 -0.01 -0.04 26 1 -0.03 -0.06 0.33 -0.02 -0.08 0.24 -0.02 -0.14 0.40 27 1 -0.30 0.09 -0.41 -0.12 -0.06 -0.10 -0.18 -0.10 -0.16 28 1 0.49 0.21 -0.24 0.18 0.10 0.01 0.30 0.17 0.01 7 8 9 A A A Frequencies -- 234.7290 248.3702 272.3270 Red. masses -- 2.5934 1.0354 2.7156 Frc consts -- 0.0842 0.0376 0.1187 IR Inten -- 0.0423 0.0164 0.5063 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.14 -0.01 0.00 -0.01 0.20 0.10 -0.03 2 6 -0.01 0.01 -0.07 0.00 0.00 0.00 0.02 0.00 0.03 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.01 0.04 4 6 0.02 0.00 0.08 0.00 0.00 0.00 0.02 0.02 0.03 5 6 0.05 -0.02 0.21 -0.01 0.00 -0.01 0.01 0.02 0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.02 7 6 -0.05 0.02 -0.21 0.00 0.00 0.01 0.01 -0.02 0.00 8 1 -0.08 0.04 -0.36 0.00 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 0.01 -0.05 10 1 0.08 -0.03 0.37 -0.01 0.00 -0.02 -0.01 0.01 0.00 11 6 -0.04 0.02 -0.11 -0.02 0.01 0.01 0.15 -0.06 -0.03 12 1 0.00 0.18 -0.18 -0.01 0.00 0.00 0.13 -0.02 -0.04 13 1 -0.08 -0.05 -0.14 -0.02 0.03 -0.01 0.17 -0.22 0.03 14 1 -0.09 -0.07 -0.19 -0.03 0.01 0.02 0.26 -0.02 -0.14 15 8 0.00 0.02 -0.01 0.00 0.00 0.00 -0.07 -0.02 0.04 16 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.09 -0.04 0.03 17 6 -0.02 -0.03 -0.04 0.01 -0.02 -0.02 -0.08 -0.04 0.03 18 1 0.01 0.03 0.05 0.06 0.08 0.13 -0.06 0.01 0.09 19 1 -0.14 -0.04 -0.09 -0.18 -0.04 -0.08 -0.15 -0.06 0.03 20 1 0.07 -0.11 -0.10 0.15 -0.11 -0.13 -0.03 -0.06 -0.01 21 6 0.01 -0.01 0.02 0.02 0.00 0.02 -0.18 0.02 -0.09 22 1 0.02 -0.01 0.02 -0.14 -0.31 -0.37 -0.36 -0.05 -0.15 23 1 -0.01 0.00 0.04 -0.11 0.53 0.03 -0.10 0.15 -0.21 24 1 0.03 -0.01 0.04 0.32 -0.19 0.43 -0.18 0.00 -0.07 25 1 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.09 -0.05 0.06 26 1 0.07 -0.16 0.41 -0.02 0.02 -0.03 0.34 0.02 -0.14 27 1 -0.04 -0.13 0.02 -0.01 0.01 -0.01 0.24 0.29 0.05 28 1 0.19 0.26 0.19 -0.02 -0.01 -0.02 0.20 0.10 -0.03 10 11 12 A A A Frequencies -- 289.3738 309.5186 346.5805 Red. masses -- 2.0068 1.4690 2.6397 Frc consts -- 0.0990 0.0829 0.1868 IR Inten -- 2.7339 1.9861 2.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.04 0.00 0.01 0.00 -0.06 -0.07 -0.01 2 6 -0.03 0.04 -0.07 0.02 -0.01 0.09 0.08 -0.01 0.04 3 6 -0.02 0.03 -0.09 0.01 -0.01 0.08 0.08 -0.01 0.04 4 6 -0.02 0.04 -0.08 0.01 -0.01 0.09 0.09 0.02 0.04 5 6 0.00 0.01 0.01 0.00 0.00 0.02 0.09 0.00 -0.01 6 6 0.01 0.01 0.06 -0.03 0.01 -0.06 0.07 0.01 -0.06 7 6 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.07 0.01 -0.01 8 1 0.01 0.00 0.03 -0.02 0.01 -0.05 0.05 0.02 -0.05 9 1 0.04 0.00 0.16 -0.06 0.02 -0.18 0.05 0.03 -0.14 10 1 0.02 0.00 0.08 -0.01 0.01 -0.03 0.07 0.00 -0.05 11 6 -0.07 0.08 0.03 0.01 -0.02 -0.03 -0.12 0.15 0.01 12 1 -0.05 -0.02 0.06 0.03 0.08 -0.07 -0.10 0.21 -0.02 13 1 -0.08 0.21 -0.01 0.00 -0.10 -0.03 -0.16 0.35 -0.08 14 1 -0.12 0.10 0.16 0.01 -0.06 -0.10 -0.33 0.03 0.10 15 8 -0.01 -0.09 -0.02 -0.02 0.03 -0.03 0.04 -0.06 0.02 16 6 -0.03 -0.09 0.00 0.01 0.00 -0.05 0.00 -0.05 0.04 17 6 0.11 -0.04 0.06 -0.04 0.00 -0.06 -0.11 -0.06 0.05 18 1 0.06 -0.32 -0.15 -0.18 -0.26 -0.46 -0.17 0.02 -0.05 19 1 0.54 0.01 0.21 0.42 0.08 0.05 -0.14 -0.08 0.07 20 1 -0.15 0.26 0.23 -0.42 0.18 0.25 -0.18 -0.12 0.12 21 6 -0.04 -0.04 0.01 0.04 0.00 0.01 -0.10 0.05 -0.10 22 1 -0.10 -0.12 -0.09 0.04 -0.09 -0.11 -0.34 0.04 -0.09 23 1 -0.06 0.10 0.00 -0.04 0.15 0.06 0.01 0.15 -0.25 24 1 0.05 -0.08 0.10 0.16 -0.06 0.15 -0.13 0.09 -0.17 25 1 -0.07 -0.10 -0.01 0.01 0.00 -0.04 -0.03 -0.04 0.03 26 1 0.15 -0.01 0.01 -0.01 0.03 -0.03 -0.17 0.03 0.02 27 1 0.13 0.07 0.10 -0.03 0.06 -0.03 -0.09 -0.15 -0.06 28 1 0.02 0.14 0.10 0.05 -0.06 -0.06 -0.06 -0.15 -0.05 13 14 15 A A A Frequencies -- 360.4974 420.8641 458.8939 Red. masses -- 2.5629 2.7037 2.5555 Frc consts -- 0.1962 0.2822 0.3171 IR Inten -- 3.7848 1.7537 1.7045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.03 -0.03 -0.09 -0.02 0.08 -0.04 -0.01 2 6 0.03 0.00 -0.10 0.07 -0.04 0.05 -0.04 -0.07 -0.02 3 6 0.00 0.03 -0.04 -0.02 0.01 -0.01 -0.01 -0.07 0.04 4 6 -0.05 0.01 -0.07 0.04 0.03 0.06 0.04 -0.04 -0.06 5 6 -0.03 0.00 -0.01 0.04 0.02 0.03 0.07 0.03 -0.04 6 6 0.03 -0.04 0.06 0.05 0.00 -0.09 0.05 0.06 0.05 7 6 0.04 -0.01 -0.04 0.07 -0.02 0.02 -0.05 0.02 -0.02 8 1 0.07 -0.02 -0.01 0.05 0.00 0.02 -0.13 0.06 -0.01 9 1 0.06 -0.10 0.18 0.02 0.00 -0.22 0.07 0.12 0.13 10 1 -0.04 -0.02 0.04 0.01 0.00 0.02 0.12 0.06 -0.05 11 6 0.08 -0.06 -0.01 0.02 0.05 -0.01 -0.05 0.02 0.02 12 1 0.04 -0.12 0.03 0.05 0.12 -0.04 -0.10 -0.02 0.06 13 1 0.11 -0.14 0.05 0.00 0.05 -0.03 -0.03 0.20 0.01 14 1 0.20 0.03 -0.04 -0.02 0.01 -0.02 -0.14 -0.02 0.11 15 8 0.03 0.18 0.09 -0.06 0.08 -0.07 -0.01 -0.07 0.12 16 6 0.03 0.05 0.11 -0.17 0.03 0.01 -0.03 0.17 0.06 17 6 0.00 -0.04 0.01 0.13 0.04 -0.01 -0.02 0.05 -0.15 18 1 -0.08 -0.21 -0.21 0.30 -0.19 0.25 -0.05 -0.13 -0.30 19 1 0.24 0.06 0.00 0.21 0.11 -0.07 0.03 0.25 -0.44 20 1 -0.20 -0.01 0.19 0.30 0.22 -0.20 -0.07 -0.19 -0.06 21 6 -0.06 -0.02 -0.07 -0.14 -0.11 0.09 -0.02 -0.05 0.02 22 1 -0.23 -0.15 -0.23 0.05 -0.15 0.02 0.16 -0.13 -0.10 23 1 0.06 0.15 -0.25 -0.15 -0.20 0.12 0.03 -0.14 -0.01 24 1 -0.15 -0.12 0.03 -0.25 -0.20 0.17 -0.22 -0.20 0.14 25 1 0.11 0.03 0.18 -0.20 0.01 0.01 -0.04 0.19 0.03 26 1 -0.19 -0.07 0.20 -0.12 0.01 -0.03 0.17 -0.12 -0.04 27 1 -0.12 -0.30 -0.04 -0.05 -0.13 -0.05 0.09 0.07 0.01 28 1 -0.08 -0.01 0.07 -0.04 -0.18 -0.06 0.11 0.01 -0.01 16 17 18 A A A Frequencies -- 493.3227 521.7705 538.9305 Red. masses -- 3.8925 3.1231 3.9872 Frc consts -- 0.5581 0.5009 0.6823 IR Inten -- 3.1805 0.7312 0.7058 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 -0.04 -0.02 0.01 0.00 -0.09 0.22 0.05 2 6 0.00 -0.10 0.06 0.06 -0.02 0.27 -0.02 0.14 0.06 3 6 0.02 -0.11 -0.05 -0.01 0.02 0.01 0.11 0.01 -0.15 4 6 -0.02 -0.16 -0.06 -0.06 0.05 -0.27 0.06 -0.11 -0.01 5 6 0.05 0.10 0.05 0.03 -0.03 0.10 0.07 -0.15 0.06 6 6 -0.03 0.18 -0.01 0.01 -0.04 0.00 -0.12 -0.04 -0.09 7 6 -0.05 0.14 0.02 -0.04 -0.03 -0.11 -0.02 0.00 0.09 8 1 -0.17 0.21 0.01 -0.10 0.00 -0.39 0.13 -0.09 0.12 9 1 -0.05 0.21 -0.06 0.01 -0.03 0.01 -0.15 0.05 -0.22 10 1 0.24 0.19 0.07 0.06 -0.08 0.40 0.17 -0.11 0.14 11 6 -0.15 -0.16 0.02 0.04 0.04 -0.01 -0.03 -0.11 0.00 12 1 -0.23 -0.20 0.07 -0.07 -0.26 0.15 -0.03 -0.09 -0.01 13 1 -0.11 0.03 0.04 0.15 0.13 0.10 -0.04 -0.07 -0.02 14 1 -0.25 -0.21 0.10 0.19 0.22 0.11 -0.08 -0.14 0.01 15 8 0.04 0.19 -0.08 -0.01 -0.01 0.01 0.15 -0.02 -0.05 16 6 0.02 -0.05 0.02 0.00 0.00 -0.01 -0.01 0.09 0.11 17 6 0.02 -0.04 0.08 0.00 0.01 0.00 0.01 0.01 -0.02 18 1 0.04 0.02 0.16 0.00 0.02 0.00 0.02 -0.12 -0.05 19 1 0.02 -0.11 0.20 -0.02 0.00 0.00 0.02 0.13 -0.21 20 1 0.04 0.08 0.03 0.00 0.00 0.00 0.02 -0.13 0.00 21 6 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.08 -0.03 0.01 22 1 -0.14 0.02 0.01 0.02 0.01 0.01 -0.11 -0.12 -0.10 23 1 0.03 0.07 -0.07 0.00 0.00 0.01 0.09 -0.06 -0.18 24 1 0.02 0.05 -0.06 0.03 0.01 0.00 -0.34 -0.14 0.05 25 1 0.06 -0.07 0.08 0.01 0.00 -0.01 -0.11 0.08 0.07 26 1 0.20 -0.14 -0.12 -0.13 0.18 -0.11 -0.10 0.24 0.03 27 1 0.07 0.14 -0.04 -0.12 0.16 -0.07 -0.11 0.24 0.04 28 1 0.19 -0.10 -0.10 0.06 -0.29 -0.19 -0.07 0.18 0.01 19 20 21 A A A Frequencies -- 569.1417 586.4870 696.1204 Red. masses -- 5.1671 3.5049 4.1193 Frc consts -- 0.9861 0.7103 1.1761 IR Inten -- 0.4118 1.1855 1.8216 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.02 -0.05 0.11 0.04 -0.09 0.15 0.02 2 6 0.21 0.06 -0.01 0.05 0.08 0.04 -0.01 0.05 -0.08 3 6 0.04 0.06 -0.03 0.11 -0.02 0.18 -0.08 0.00 0.08 4 6 -0.19 0.00 0.02 0.03 -0.07 0.02 0.00 -0.04 -0.10 5 6 -0.19 0.16 0.10 0.00 -0.03 -0.17 0.14 0.01 0.04 6 6 -0.02 0.07 -0.02 0.07 -0.03 0.20 0.22 0.00 -0.16 7 6 0.24 0.19 -0.03 0.02 0.06 -0.17 0.12 -0.05 0.04 8 1 0.28 0.17 -0.02 0.00 0.06 -0.48 0.13 -0.04 0.22 9 1 -0.05 -0.24 -0.08 0.10 -0.05 0.34 0.22 0.02 -0.14 10 1 -0.14 0.17 0.16 -0.02 0.01 -0.45 0.16 -0.02 0.21 11 6 -0.09 -0.16 0.02 -0.05 -0.10 0.02 -0.10 -0.15 0.00 12 1 -0.02 -0.21 0.01 -0.08 -0.11 0.04 -0.20 -0.25 0.08 13 1 -0.10 -0.33 0.03 -0.03 -0.03 0.03 -0.04 0.01 0.04 14 1 0.08 -0.04 -0.02 -0.09 -0.12 0.05 -0.16 -0.16 0.08 15 8 0.03 -0.22 0.03 0.01 0.02 -0.07 -0.16 0.03 0.15 16 6 -0.02 0.03 0.00 -0.07 -0.03 -0.06 -0.02 -0.04 -0.07 17 6 -0.01 0.02 -0.04 0.00 0.02 -0.02 0.00 0.01 -0.03 18 1 -0.02 -0.02 -0.09 0.06 -0.03 0.09 -0.01 0.08 -0.01 19 1 -0.04 0.09 -0.16 0.05 0.00 0.04 0.01 -0.06 0.09 20 1 -0.01 -0.09 -0.02 0.04 0.15 -0.09 -0.03 0.11 -0.03 21 6 -0.02 -0.01 0.01 -0.08 -0.02 0.03 0.02 0.00 -0.02 22 1 0.03 -0.03 -0.02 -0.05 -0.02 0.03 0.12 0.07 0.07 23 1 -0.01 -0.05 0.00 -0.11 -0.04 0.06 -0.16 0.01 0.18 24 1 -0.09 -0.05 0.04 -0.06 -0.02 0.03 0.25 0.07 -0.01 25 1 -0.10 0.05 -0.08 -0.10 -0.04 -0.05 0.13 -0.03 0.00 26 1 -0.14 0.11 0.02 -0.11 0.16 0.07 -0.13 0.16 0.09 27 1 0.03 -0.24 -0.05 -0.05 0.03 0.03 -0.05 0.01 0.04 28 1 -0.04 -0.16 -0.03 -0.08 0.09 0.05 -0.16 0.23 0.10 22 23 24 A A A Frequencies -- 781.2800 792.8583 837.0241 Red. masses -- 3.8011 1.2991 3.5474 Frc consts -- 1.3670 0.4811 1.4643 IR Inten -- 3.1596 37.7330 8.7378 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.04 0.00 0.00 -0.02 0.05 -0.04 0.01 2 6 0.00 0.04 -0.14 -0.01 0.00 -0.06 0.07 0.04 0.05 3 6 0.15 -0.04 0.27 0.01 0.00 0.03 -0.03 0.04 -0.21 4 6 0.00 -0.02 -0.14 -0.02 0.01 -0.05 0.08 -0.05 0.03 5 6 0.00 -0.08 0.06 0.01 0.00 0.08 0.05 -0.14 -0.04 6 6 -0.21 0.02 -0.07 0.01 -0.01 0.06 -0.15 0.00 0.10 7 6 0.01 0.07 0.07 0.02 -0.01 0.08 0.04 0.12 -0.02 8 1 0.19 -0.03 0.36 -0.12 0.06 -0.43 0.13 0.06 -0.17 9 1 -0.14 -0.01 0.24 -0.18 0.06 -0.67 -0.21 0.06 -0.14 10 1 0.18 -0.05 0.35 -0.12 0.03 -0.43 0.16 -0.05 -0.22 11 6 0.04 0.07 -0.04 0.00 0.01 -0.02 0.03 0.01 0.01 12 1 -0.04 -0.11 0.07 -0.06 -0.12 0.06 0.06 0.16 -0.05 13 1 0.13 0.17 0.04 0.06 0.06 0.04 -0.01 0.06 -0.05 14 1 0.10 0.15 0.04 0.05 0.08 0.05 -0.09 -0.11 -0.03 15 8 0.06 0.02 0.02 0.01 0.00 0.00 -0.07 0.03 0.20 16 6 -0.03 -0.06 -0.07 0.00 0.00 0.00 -0.01 -0.07 -0.06 17 6 -0.02 0.04 -0.07 0.00 0.00 0.00 0.00 0.05 -0.08 18 1 0.01 0.09 0.01 0.00 0.00 0.00 -0.02 0.19 -0.06 19 1 0.02 -0.03 0.07 0.00 0.00 0.00 0.00 -0.06 0.10 20 1 -0.01 0.22 -0.12 0.00 0.00 0.00 -0.03 0.22 -0.09 21 6 -0.09 -0.03 0.03 0.00 0.00 0.00 -0.05 -0.04 -0.02 22 1 -0.11 0.01 0.09 -0.01 0.00 0.00 0.00 0.08 0.14 23 1 -0.18 -0.01 0.12 0.00 0.00 0.00 -0.31 0.01 0.25 24 1 0.02 0.02 0.00 -0.01 0.00 0.00 0.29 0.09 -0.04 25 1 0.03 -0.06 -0.03 0.00 0.00 0.00 0.22 -0.05 0.05 26 1 0.07 -0.14 0.03 0.03 -0.07 0.05 -0.07 0.10 -0.03 27 1 0.11 -0.19 0.01 0.06 -0.08 0.03 -0.02 -0.06 -0.07 28 1 -0.04 0.11 0.08 -0.06 0.13 0.08 0.06 -0.23 -0.09 25 26 27 A A A Frequencies -- 878.3002 923.5272 936.8964 Red. masses -- 2.9347 1.3086 1.1868 Frc consts -- 1.3338 0.6576 0.6138 IR Inten -- 5.3818 0.0911 0.7572 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.04 0.03 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.01 0.05 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.04 -0.03 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.05 -0.10 -0.01 0.04 -0.01 0.11 0.00 0.00 0.00 6 6 -0.11 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.10 0.00 -0.04 0.01 -0.11 0.00 0.00 0.00 8 1 0.16 0.03 0.00 0.17 -0.09 0.64 0.00 0.00 0.01 9 1 -0.10 0.00 0.04 0.00 0.02 0.00 0.00 -0.01 0.00 10 1 0.15 -0.04 -0.04 -0.16 0.05 -0.65 -0.01 0.00 -0.01 11 6 0.03 0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 12 1 -0.03 0.01 0.02 -0.07 -0.14 0.05 0.00 0.00 0.00 13 1 0.05 0.14 -0.01 0.05 0.03 0.04 0.00 0.00 0.00 14 1 -0.04 -0.03 0.03 0.05 0.08 0.05 0.00 0.00 0.00 15 8 -0.14 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.10 0.12 -0.01 0.00 0.00 0.00 0.03 0.02 -0.02 17 6 -0.02 -0.13 0.16 0.00 0.00 0.00 0.07 -0.04 -0.03 18 1 0.04 -0.40 0.18 0.00 0.00 0.00 -0.10 0.44 -0.18 19 1 0.02 0.01 -0.06 0.00 0.00 0.00 -0.14 -0.31 0.30 20 1 0.05 -0.31 0.14 0.00 0.00 0.00 -0.14 -0.02 0.16 21 6 0.13 0.09 -0.09 0.00 0.00 0.00 -0.05 0.07 0.00 22 1 0.49 0.01 -0.24 -0.01 0.00 0.00 0.35 -0.06 -0.21 23 1 0.13 -0.08 -0.05 0.01 0.00 -0.01 -0.06 -0.19 0.07 24 1 0.00 -0.08 0.07 0.00 0.00 0.00 -0.29 -0.19 0.25 25 1 -0.20 0.12 -0.08 0.00 0.00 0.00 -0.16 -0.19 0.20 26 1 -0.05 0.05 0.03 -0.03 0.07 -0.05 0.00 0.00 0.00 27 1 0.03 -0.13 -0.03 -0.05 0.05 -0.03 0.00 0.01 0.00 28 1 -0.03 -0.03 0.01 0.06 -0.13 -0.07 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 946.7177 955.8396 988.1814 Red. masses -- 2.4910 1.4334 2.4609 Frc consts -- 1.3154 0.7716 1.4159 IR Inten -- 1.6835 0.4864 31.0699 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.09 -0.04 0.00 0.00 0.00 -0.03 -0.01 0.01 2 6 0.00 0.11 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.01 0.16 0.03 -0.01 0.00 0.00 0.08 0.00 -0.03 4 6 0.00 0.11 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.11 -0.06 -0.04 0.01 -0.01 0.00 -0.04 0.06 0.00 6 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.04 0.00 0.02 7 6 -0.12 -0.07 0.04 0.01 0.01 0.00 -0.05 -0.06 -0.01 8 1 -0.15 -0.05 -0.05 0.02 0.01 0.00 -0.07 -0.05 0.10 9 1 0.03 0.43 0.05 -0.01 0.00 -0.01 0.00 0.02 -0.16 10 1 0.12 -0.08 0.02 0.02 -0.01 0.00 -0.06 0.03 0.10 11 6 -0.12 -0.09 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 12 1 0.04 -0.21 0.00 0.01 0.01 0.00 0.07 0.01 -0.03 13 1 -0.14 -0.47 0.06 0.00 0.00 0.00 -0.05 -0.14 0.01 14 1 0.14 0.08 -0.06 -0.01 -0.01 0.00 0.07 0.05 -0.05 15 8 0.00 -0.02 -0.01 -0.02 -0.01 0.02 0.16 0.01 0.11 16 6 0.00 0.00 -0.01 -0.05 -0.04 0.05 -0.13 0.03 -0.09 17 6 0.00 0.00 0.01 -0.07 0.01 -0.09 -0.09 -0.08 0.01 18 1 0.00 -0.01 -0.01 0.07 0.02 0.20 0.11 -0.31 0.32 19 1 -0.01 0.00 0.00 0.11 -0.10 0.19 0.13 -0.07 0.11 20 1 0.01 -0.02 0.01 0.02 0.49 -0.28 0.06 0.25 -0.19 21 6 0.00 0.01 0.00 0.12 0.04 0.04 -0.01 0.04 -0.11 22 1 0.01 -0.01 -0.02 -0.07 -0.10 -0.13 0.46 0.07 -0.13 23 1 0.01 -0.01 -0.01 0.45 0.04 -0.33 -0.27 -0.11 0.21 24 1 -0.04 -0.02 0.02 -0.23 -0.04 -0.02 0.16 -0.04 0.08 25 1 -0.02 0.00 -0.01 -0.20 -0.20 0.21 -0.05 0.02 -0.01 26 1 -0.12 0.09 0.07 -0.01 0.01 0.00 0.07 -0.07 -0.06 27 1 0.09 -0.46 -0.12 0.00 -0.02 0.00 -0.03 0.14 0.03 28 1 -0.06 -0.21 -0.01 -0.01 -0.01 0.00 0.07 0.01 -0.03 31 32 33 A A A Frequencies -- 995.0841 1009.7019 1049.5648 Red. masses -- 1.3467 1.5547 1.7807 Frc consts -- 0.7857 0.9339 1.1557 IR Inten -- 2.0366 4.3879 4.4449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.08 0.04 -0.02 -0.06 -0.11 0.02 2 6 0.01 0.00 0.01 0.02 0.03 0.01 -0.04 0.06 0.00 3 6 0.00 0.00 -0.03 0.00 0.01 0.00 0.01 0.15 0.01 4 6 0.00 0.00 0.01 0.02 -0.02 0.00 0.05 0.06 0.03 5 6 0.01 0.01 0.08 -0.05 0.10 0.01 -0.02 -0.02 -0.01 6 6 -0.04 0.01 -0.12 -0.03 0.00 0.03 0.00 0.01 0.00 7 6 0.01 -0.02 0.07 -0.06 -0.10 -0.01 0.03 -0.01 0.00 8 1 -0.13 0.04 -0.44 -0.01 -0.13 0.06 0.12 -0.06 -0.09 9 1 0.17 -0.07 0.68 -0.06 0.01 -0.08 0.01 0.06 0.01 10 1 -0.12 0.05 -0.45 -0.01 0.11 0.11 -0.13 -0.09 0.09 11 6 0.01 0.00 -0.01 0.08 -0.05 -0.03 0.03 -0.10 -0.06 12 1 -0.04 -0.04 0.02 -0.20 0.05 0.05 -0.28 -0.17 0.10 13 1 0.04 0.07 0.01 0.13 0.48 -0.06 0.13 0.34 0.00 14 1 -0.01 0.00 0.04 -0.31 -0.30 0.14 -0.24 -0.22 0.18 15 8 0.02 0.00 0.02 0.02 0.00 0.01 0.00 -0.01 0.00 16 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 17 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.03 0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 19 1 0.02 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.04 -0.03 0.00 0.02 -0.01 0.00 -0.01 0.00 21 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.06 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 23 1 -0.04 -0.01 0.03 -0.01 0.00 0.00 0.02 0.00 -0.02 24 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 25 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 26 1 -0.01 0.00 0.04 -0.25 0.29 0.15 0.30 -0.37 -0.21 27 1 0.03 -0.06 0.00 0.05 -0.41 -0.12 -0.05 0.36 0.10 28 1 -0.04 0.04 0.03 -0.16 -0.11 0.03 0.23 -0.01 -0.09 34 35 36 A A A Frequencies -- 1065.3799 1069.1828 1128.3739 Red. masses -- 1.5681 1.5279 1.6408 Frc consts -- 1.0487 1.0291 1.2309 IR Inten -- 3.2825 2.2950 18.5316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 0.04 0.01 0.13 -0.04 -0.01 0.01 2 6 -0.03 0.02 -0.07 -0.02 0.00 -0.12 0.03 0.01 -0.01 3 6 0.01 0.02 0.05 0.00 -0.04 0.01 0.02 0.00 -0.01 4 6 -0.03 0.02 -0.12 0.01 -0.02 0.06 0.03 -0.01 -0.01 5 6 0.00 0.00 0.04 0.00 0.01 -0.02 0.03 0.13 0.00 6 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.10 0.00 0.03 7 6 0.00 -0.01 0.02 0.01 0.00 0.04 0.02 -0.13 -0.02 8 1 -0.01 -0.01 -0.08 -0.08 0.04 -0.16 0.44 -0.41 -0.19 9 1 0.01 0.02 0.00 0.00 -0.04 0.00 -0.11 0.00 0.02 10 1 -0.06 0.01 -0.14 0.04 0.00 0.11 0.51 0.40 -0.09 11 6 0.04 -0.03 0.12 -0.02 0.03 -0.07 -0.04 0.01 0.01 12 1 0.21 0.52 -0.16 -0.11 -0.28 0.08 0.07 -0.04 -0.02 13 1 -0.23 -0.10 -0.20 0.13 0.05 0.11 -0.05 -0.14 0.03 14 1 -0.23 -0.39 -0.17 0.14 0.23 0.09 0.09 0.09 -0.05 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.03 19 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.02 20 1 0.01 -0.02 0.01 0.01 0.00 -0.01 0.00 -0.03 0.02 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 1 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 23 1 0.02 0.00 -0.02 0.01 0.00 0.00 0.03 0.01 -0.02 24 1 -0.04 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 25 1 -0.03 0.00 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.00 26 1 -0.04 0.13 -0.13 -0.17 0.37 -0.16 0.09 -0.11 -0.07 27 1 -0.15 0.18 -0.07 -0.25 0.21 -0.15 -0.03 0.14 0.05 28 1 0.16 -0.30 -0.15 0.20 -0.52 -0.24 0.07 0.04 -0.02 37 38 39 A A A Frequencies -- 1159.1805 1178.5486 1191.6752 Red. masses -- 2.0201 2.2073 1.2203 Frc consts -- 1.5993 1.8064 1.0210 IR Inten -- 55.5651 49.6938 0.3214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.01 3 6 -0.01 0.00 0.01 0.02 0.00 0.02 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.00 5 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 -0.03 0.01 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.01 8 1 0.05 -0.03 -0.02 0.02 -0.01 0.00 0.31 -0.21 -0.11 9 1 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 0.81 0.07 10 1 0.05 0.03 -0.01 -0.03 -0.01 0.01 -0.33 -0.19 0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 12 1 -0.01 0.00 0.01 0.00 0.02 -0.01 0.02 0.03 -0.01 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 14 1 0.01 0.01 0.00 -0.03 -0.03 0.01 0.04 0.05 0.00 15 8 -0.05 -0.05 -0.05 -0.04 -0.02 -0.09 0.00 0.00 0.00 16 6 0.14 0.18 0.04 0.03 -0.07 0.24 -0.01 0.00 0.01 17 6 -0.06 -0.12 -0.05 -0.03 0.07 -0.03 0.00 0.00 0.00 18 1 0.11 -0.05 0.32 -0.01 0.06 0.00 0.00 0.02 0.00 19 1 0.19 -0.29 0.36 0.04 0.18 -0.16 0.00 -0.01 0.01 20 1 -0.01 0.33 -0.17 0.02 0.17 -0.10 -0.01 0.00 0.01 21 6 -0.06 -0.02 0.01 -0.01 0.00 -0.15 0.00 -0.01 0.00 22 1 -0.09 0.05 0.12 0.40 0.15 0.02 0.00 0.01 0.01 23 1 -0.17 0.04 0.12 -0.30 -0.08 0.21 -0.01 0.01 0.00 24 1 -0.02 -0.01 0.04 0.40 -0.01 0.07 0.03 0.01 -0.01 25 1 0.48 0.30 0.03 -0.05 -0.25 0.48 -0.02 0.00 0.01 26 1 -0.01 0.01 -0.01 0.02 -0.02 -0.01 -0.03 0.05 0.01 27 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.00 28 1 0.01 -0.02 -0.01 0.01 -0.03 -0.01 -0.02 0.02 0.01 40 41 42 A A A Frequencies -- 1209.4522 1254.2560 1290.8838 Red. masses -- 1.9424 5.3686 1.6006 Frc consts -- 1.6741 4.9760 1.5715 IR Inten -- 12.6568 100.7873 1.1288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.06 -0.01 -0.04 0.01 0.01 2 6 0.00 -0.02 0.00 -0.01 0.24 0.03 0.12 -0.04 -0.04 3 6 -0.03 0.00 -0.01 0.35 0.00 -0.10 0.00 0.07 0.01 4 6 0.00 0.00 0.00 -0.04 -0.26 0.00 -0.13 -0.03 0.04 5 6 0.00 -0.01 0.00 -0.11 0.05 0.03 -0.01 -0.06 0.00 6 6 -0.01 0.01 0.00 0.13 0.00 -0.03 0.00 -0.01 0.00 7 6 0.02 0.00 0.00 -0.11 -0.05 0.02 0.00 -0.05 -0.01 8 1 0.05 -0.02 -0.01 -0.26 0.05 0.07 -0.49 0.26 0.17 9 1 -0.01 0.05 0.01 0.13 0.01 -0.04 0.02 0.38 0.03 10 1 0.02 0.00 -0.01 -0.22 -0.02 0.05 0.54 0.23 -0.11 11 6 0.00 0.00 0.00 0.01 0.06 0.00 0.05 0.00 -0.01 12 1 0.00 0.00 0.00 0.18 0.14 -0.09 -0.05 0.10 0.00 13 1 0.00 0.00 0.00 0.07 0.17 0.03 0.05 0.19 -0.04 14 1 -0.02 -0.01 0.00 0.25 0.24 -0.08 0.00 0.01 0.04 15 8 -0.02 0.01 0.01 -0.23 0.01 0.04 0.00 -0.01 -0.01 16 6 0.17 -0.13 -0.05 0.05 -0.01 0.00 0.00 0.00 0.01 17 6 -0.09 0.05 0.04 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.03 -0.33 0.11 -0.01 -0.01 -0.01 0.00 0.01 0.01 19 1 0.15 0.30 -0.24 0.01 0.02 -0.02 0.01 0.00 0.00 20 1 0.17 0.01 -0.19 0.03 -0.02 -0.01 0.00 0.01 0.00 21 6 -0.07 0.12 0.03 0.01 0.01 0.03 0.00 0.00 -0.01 22 1 0.19 -0.07 -0.23 -0.05 -0.03 -0.01 0.01 0.01 0.00 23 1 -0.01 -0.25 0.05 0.08 -0.02 -0.04 -0.01 0.00 0.01 24 1 -0.41 -0.19 0.31 -0.09 -0.02 0.03 0.02 0.00 0.00 25 1 0.28 -0.06 -0.11 -0.11 0.03 -0.19 -0.04 -0.01 0.00 26 1 -0.02 0.01 0.02 0.22 -0.25 -0.11 -0.01 0.00 -0.03 27 1 0.01 -0.01 0.01 0.06 -0.15 0.01 -0.01 0.18 0.07 28 1 -0.02 0.02 0.01 0.14 -0.12 -0.10 0.06 0.10 0.01 43 44 45 A A A Frequencies -- 1306.6167 1311.7807 1374.6240 Red. masses -- 2.9983 5.4154 1.3068 Frc consts -- 3.0160 5.4904 1.4548 IR Inten -- 57.8425 0.7969 3.0365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 0.05 0.02 -0.01 0.00 0.00 0.00 2 6 0.14 -0.17 -0.06 -0.24 -0.14 0.04 0.00 0.00 0.00 3 6 0.16 0.02 -0.04 -0.01 0.29 0.04 -0.01 0.00 0.00 4 6 0.18 0.13 -0.04 0.18 -0.19 -0.06 -0.01 0.00 0.00 5 6 -0.02 0.06 0.01 -0.20 -0.12 0.05 0.00 0.00 0.00 6 6 -0.12 0.02 0.03 0.03 0.22 0.01 0.00 0.00 0.00 7 6 0.00 -0.08 -0.01 0.19 -0.11 -0.07 0.00 0.00 0.00 8 1 -0.52 0.24 0.18 -0.20 0.14 0.11 0.02 -0.01 -0.01 9 1 -0.14 -0.01 0.04 0.00 -0.31 -0.03 0.00 0.00 0.00 10 1 -0.46 -0.16 0.11 0.35 0.18 -0.11 0.01 0.00 0.00 11 6 -0.06 -0.05 0.01 -0.04 0.04 0.01 0.00 0.00 0.00 12 1 -0.01 -0.14 0.03 0.20 -0.04 -0.06 0.01 0.01 -0.01 13 1 -0.06 -0.21 0.03 0.01 -0.09 0.07 0.02 0.02 0.02 14 1 -0.06 -0.08 -0.02 0.17 0.16 -0.09 0.00 0.00 0.01 15 8 -0.11 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 0.01 16 6 0.02 0.01 0.01 0.00 0.01 0.01 0.09 0.07 -0.08 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.01 18 1 0.00 0.02 0.00 0.00 -0.01 0.01 0.07 -0.24 0.12 19 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.09 0.00 0.15 20 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.06 -0.27 0.00 21 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.04 -0.04 -0.03 22 1 -0.02 0.00 0.01 0.01 0.01 0.02 -0.29 0.05 0.14 23 1 0.02 0.01 -0.01 -0.02 0.01 0.01 -0.22 0.07 0.21 24 1 -0.01 0.00 0.00 0.04 0.01 -0.01 -0.15 -0.09 -0.03 25 1 -0.09 -0.01 -0.05 -0.07 -0.03 0.03 -0.48 -0.42 0.38 26 1 -0.09 0.11 0.02 -0.14 0.16 0.11 -0.01 0.01 0.00 27 1 -0.03 0.21 0.06 -0.02 -0.11 -0.10 0.01 -0.01 0.01 28 1 -0.01 0.15 0.05 -0.19 -0.09 0.06 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1392.0369 1411.6398 1412.5231 Red. masses -- 1.1995 1.2811 1.4309 Frc consts -- 1.3695 1.5041 1.6821 IR Inten -- 10.7584 1.7514 26.4142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 0.04 0.01 0.00 -0.01 0.00 2 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 5 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 -0.08 0.04 0.03 -0.02 0.02 0.01 0.03 -0.01 -0.01 9 1 0.00 0.03 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 10 1 -0.04 0.00 0.01 0.06 0.04 -0.01 -0.01 -0.01 0.00 11 6 0.00 0.02 0.00 0.07 0.11 -0.01 -0.03 -0.04 0.00 12 1 0.07 -0.07 0.00 -0.20 -0.40 0.27 0.09 0.14 -0.11 13 1 0.01 -0.03 0.03 -0.13 -0.47 -0.13 0.07 0.17 0.07 14 1 -0.05 -0.05 -0.06 -0.38 -0.29 -0.05 0.11 0.09 0.03 15 8 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 16 6 -0.08 0.02 -0.06 0.02 0.02 -0.02 0.04 0.06 -0.08 17 6 0.01 0.05 0.01 0.00 -0.04 0.03 -0.01 -0.09 0.10 18 1 0.04 -0.18 -0.01 -0.08 0.10 -0.08 -0.21 0.25 -0.20 19 1 -0.10 -0.02 0.05 0.02 0.07 -0.13 0.06 0.25 -0.38 20 1 -0.02 -0.17 0.09 0.06 0.15 -0.07 0.17 0.36 -0.18 21 6 0.00 0.00 0.03 -0.01 -0.01 0.00 -0.06 -0.04 0.04 22 1 0.06 -0.06 -0.08 0.03 0.01 0.03 0.20 -0.04 0.00 23 1 0.09 0.04 -0.08 0.00 0.06 -0.02 0.10 0.15 -0.18 24 1 -0.02 0.07 -0.08 0.01 0.02 -0.03 0.13 0.14 -0.14 25 1 0.64 -0.16 0.61 -0.12 -0.05 0.02 -0.10 -0.22 0.29 26 1 0.05 -0.04 -0.04 0.14 -0.12 -0.01 -0.03 0.03 0.00 27 1 0.02 -0.05 0.03 0.04 -0.19 0.02 -0.01 0.04 -0.01 28 1 0.06 -0.01 -0.04 0.05 -0.14 -0.11 -0.02 0.03 0.03 49 50 51 A A A Frequencies -- 1418.8023 1423.1795 1478.0379 Red. masses -- 1.3211 1.2977 1.3319 Frc consts -- 1.5669 1.5486 1.7143 IR Inten -- 1.4641 30.0492 6.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.02 0.00 -0.01 0.00 0.04 0.03 -0.01 2 6 0.01 -0.04 -0.01 0.01 0.01 0.00 -0.05 -0.06 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.10 -0.01 -0.02 4 6 0.01 0.03 0.00 0.01 -0.01 0.00 -0.04 0.07 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 7 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 8 1 -0.03 0.03 0.02 -0.02 0.01 0.01 0.12 -0.05 -0.03 9 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.03 0.03 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 -0.03 11 6 -0.03 -0.05 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 12 1 0.05 0.16 -0.10 0.03 -0.01 -0.01 -0.28 0.17 0.05 13 1 0.05 0.17 0.05 0.01 0.03 0.01 -0.09 -0.09 -0.13 14 1 0.14 0.11 0.04 0.02 0.00 -0.03 0.03 0.08 0.20 15 8 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.01 16 6 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.03 -0.05 0.04 0.03 0.02 0.01 18 1 -0.01 -0.01 -0.03 -0.10 0.17 -0.12 0.03 -0.29 -0.09 19 1 -0.04 -0.02 0.01 -0.12 0.11 -0.29 -0.36 -0.09 -0.03 20 1 0.01 0.04 -0.02 -0.02 0.33 -0.01 -0.05 0.18 0.04 21 6 0.01 0.00 -0.01 0.12 0.03 -0.05 0.00 0.00 0.00 22 1 -0.04 0.01 0.01 -0.44 0.03 0.03 0.02 0.07 0.09 23 1 -0.03 -0.01 0.04 -0.28 -0.07 0.39 0.04 0.05 -0.06 24 1 -0.03 -0.02 0.01 -0.40 -0.21 0.06 0.00 -0.05 0.08 25 1 -0.01 0.03 -0.04 0.21 0.04 0.08 0.06 -0.04 0.08 26 1 0.38 -0.35 0.00 -0.02 0.02 -0.02 0.07 -0.17 0.26 27 1 0.11 -0.53 0.09 -0.02 0.05 -0.02 -0.16 0.20 -0.17 28 1 0.14 -0.40 -0.33 -0.02 0.04 0.04 -0.41 -0.22 0.10 52 53 54 A A A Frequencies -- 1485.2959 1488.5616 1491.2368 Red. masses -- 1.0563 1.1348 1.0564 Frc consts -- 1.3730 1.4815 1.3841 IR Inten -- 2.1386 5.3447 4.7081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.01 0.03 0.00 0.00 0.04 2 6 0.00 0.01 -0.01 -0.02 -0.04 0.01 0.01 0.01 0.01 3 6 0.00 0.00 0.00 0.05 0.00 -0.01 -0.02 0.00 0.00 4 6 0.00 -0.01 0.00 -0.02 0.03 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.06 -0.03 -0.02 -0.05 0.03 0.02 9 1 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.01 10 1 -0.01 0.00 0.00 0.08 0.02 -0.02 -0.02 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.00 0.00 12 1 0.00 0.01 0.00 -0.26 0.25 0.02 0.05 -0.02 -0.02 13 1 0.00 0.00 0.00 -0.04 -0.18 -0.05 0.02 0.02 0.03 14 1 0.01 0.01 0.00 -0.01 0.12 0.30 0.00 -0.01 -0.03 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.03 0.02 -0.02 -0.01 0.01 0.02 -0.01 -0.01 17 6 -0.01 0.02 0.01 -0.02 0.00 -0.01 0.02 0.01 0.00 18 1 -0.14 0.02 -0.27 -0.03 0.25 0.07 0.06 -0.15 0.04 19 1 0.14 -0.06 0.20 0.33 0.08 0.05 -0.21 -0.03 -0.07 20 1 0.28 -0.14 -0.23 0.06 -0.22 -0.03 -0.12 0.13 0.09 21 6 0.02 -0.03 -0.01 0.02 0.00 0.02 -0.01 -0.02 -0.02 22 1 0.28 0.18 0.22 0.06 -0.16 -0.21 0.18 0.22 0.28 23 1 -0.09 0.52 -0.03 -0.12 0.08 0.14 0.03 0.30 -0.13 24 1 -0.36 -0.12 -0.04 -0.15 0.14 -0.27 -0.13 -0.16 0.14 25 1 0.10 0.08 -0.07 0.09 0.02 0.03 -0.03 -0.01 -0.04 26 1 -0.08 -0.02 0.19 0.10 0.07 -0.29 0.17 0.08 -0.47 27 1 0.11 0.12 0.12 -0.16 -0.18 -0.19 -0.25 -0.25 -0.26 28 1 0.00 -0.09 -0.05 -0.01 0.15 0.10 0.02 0.26 0.14 55 56 57 A A A Frequencies -- 1498.3201 1499.6017 1503.6180 Red. masses -- 1.1082 1.0942 1.0736 Frc consts -- 1.4658 1.4498 1.4301 IR Inten -- 14.4690 4.6468 4.0165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 2 6 0.02 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 3 6 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 -0.04 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 5 6 0.02 0.00 0.00 -0.02 0.01 0.01 0.02 -0.01 -0.01 6 6 0.00 0.05 0.01 0.00 -0.04 0.00 0.00 0.03 0.00 7 6 -0.01 -0.02 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 8 1 0.00 -0.04 -0.01 -0.05 0.06 0.02 0.04 -0.05 -0.02 9 1 -0.01 -0.13 -0.01 0.01 0.13 0.01 -0.01 -0.10 -0.01 10 1 -0.07 -0.06 0.01 0.04 0.05 -0.01 -0.05 -0.05 0.01 11 6 0.02 0.00 -0.04 -0.03 0.02 -0.02 0.02 -0.01 0.02 12 1 -0.15 0.35 -0.07 0.33 -0.02 -0.15 -0.19 -0.06 0.12 13 1 0.10 -0.35 0.15 0.30 -0.11 0.38 -0.23 0.15 -0.29 14 1 -0.12 0.15 0.50 -0.26 -0.12 0.14 0.21 0.06 -0.21 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 0.02 -0.01 0.01 0.02 -0.02 0.00 17 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.02 18 1 0.04 -0.10 0.03 0.10 -0.02 0.18 0.15 -0.02 0.27 19 1 -0.17 -0.02 -0.07 -0.08 0.02 -0.09 -0.13 0.06 -0.19 20 1 -0.09 0.12 0.07 -0.18 0.07 0.14 -0.29 0.11 0.23 21 6 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.02 22 1 0.00 0.07 0.10 0.16 -0.12 -0.16 0.21 -0.08 -0.10 23 1 0.04 0.01 -0.05 -0.13 0.19 0.11 -0.12 0.27 0.07 24 1 0.01 -0.07 0.10 -0.17 0.14 -0.28 -0.21 0.11 -0.26 25 1 0.00 -0.01 0.01 -0.07 0.01 -0.08 -0.04 -0.04 -0.01 26 1 -0.16 0.12 0.04 0.05 -0.12 0.14 -0.10 0.05 0.09 27 1 0.23 -0.01 0.25 -0.05 0.10 -0.05 0.14 0.02 0.15 28 1 0.28 0.07 -0.13 -0.17 -0.14 0.02 0.12 -0.01 -0.08 58 59 60 A A A Frequencies -- 1519.2192 1526.2956 1530.0758 Red. masses -- 1.1022 2.2112 1.6868 Frc consts -- 1.4989 3.0349 2.3266 IR Inten -- 16.6394 12.1202 76.4430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.04 0.01 -0.01 0.00 0.00 2 6 -0.03 -0.01 0.00 0.10 -0.09 -0.04 -0.07 -0.10 0.01 3 6 0.03 -0.01 -0.01 0.03 0.10 0.00 0.12 -0.01 -0.03 4 6 0.01 0.03 0.00 -0.13 -0.04 0.03 -0.04 0.11 0.02 5 6 -0.02 0.00 0.01 0.10 -0.05 -0.03 -0.06 -0.06 0.01 6 6 0.01 -0.03 -0.01 0.02 0.16 0.01 0.05 -0.01 -0.02 7 6 0.01 0.02 0.00 -0.11 -0.02 0.03 -0.03 0.06 0.02 8 1 0.02 0.01 0.00 0.23 -0.26 -0.09 0.24 -0.11 -0.08 9 1 0.02 0.09 0.00 -0.02 -0.52 -0.05 0.07 0.03 -0.02 10 1 0.08 0.06 -0.01 -0.16 -0.21 0.02 0.28 0.12 -0.06 11 6 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.00 12 1 0.00 0.01 -0.01 0.26 -0.12 -0.07 0.24 -0.18 -0.05 13 1 0.01 -0.01 0.01 0.20 0.09 0.19 0.15 0.13 0.16 14 1 -0.02 -0.01 0.02 -0.17 -0.15 -0.06 -0.16 -0.20 -0.12 15 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.00 16 6 -0.03 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 17 6 -0.01 -0.03 -0.02 0.00 0.00 -0.01 0.01 0.01 0.00 18 1 0.10 0.38 0.38 0.02 0.10 0.07 -0.01 -0.10 -0.07 19 1 0.34 0.21 -0.18 0.11 0.04 -0.01 -0.12 -0.05 0.02 20 1 -0.21 -0.18 0.21 -0.03 -0.07 0.03 0.01 0.05 -0.01 21 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 -0.02 0.22 0.28 -0.01 0.05 0.06 0.00 0.00 -0.01 23 1 0.12 0.06 -0.16 0.02 0.02 -0.02 0.00 0.00 0.00 24 1 0.01 -0.21 0.28 -0.01 -0.04 0.06 -0.01 0.00 0.00 25 1 0.10 -0.04 0.07 0.04 0.00 0.01 0.03 0.02 -0.02 26 1 -0.03 -0.04 0.14 0.12 -0.12 0.04 -0.22 0.30 -0.11 27 1 0.05 0.05 0.04 -0.16 0.09 -0.13 0.24 -0.19 0.21 28 1 -0.04 -0.11 -0.04 -0.22 -0.08 0.07 0.37 0.21 -0.10 61 62 63 A A A Frequencies -- 1664.9258 1670.6794 3051.3240 Red. masses -- 5.8855 7.3083 1.0381 Frc consts -- 9.6122 12.0186 5.6946 IR Inten -- 5.1451 1.2536 16.5759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 2 6 0.29 0.00 -0.07 0.05 0.27 0.02 0.00 0.00 0.00 3 6 -0.14 0.00 0.03 -0.02 -0.37 -0.03 0.00 0.00 0.00 4 6 0.28 -0.01 -0.08 -0.02 0.26 0.03 0.00 0.00 0.00 5 6 -0.31 -0.11 0.07 -0.13 -0.22 0.02 0.00 0.00 0.00 6 6 0.16 0.00 -0.04 0.02 0.38 0.03 0.00 0.00 0.00 7 6 -0.30 0.12 0.09 0.11 -0.24 -0.06 0.00 0.00 0.00 8 1 0.32 -0.28 -0.13 -0.30 0.01 0.08 0.00 0.00 0.00 9 1 0.19 -0.01 -0.05 -0.03 -0.40 -0.03 0.00 0.00 0.00 10 1 0.35 0.26 -0.07 0.28 -0.02 -0.07 0.00 -0.01 0.00 11 6 -0.03 -0.01 0.01 0.00 -0.04 0.00 -0.02 -0.04 -0.01 12 1 -0.08 0.04 0.01 0.04 -0.08 0.00 0.26 0.21 0.63 13 1 -0.09 -0.11 -0.05 0.03 0.13 0.01 0.35 -0.06 -0.30 14 1 0.10 0.10 0.02 -0.05 -0.10 -0.07 -0.32 0.36 -0.18 15 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 16 6 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 20 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 23 1 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 24 1 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 25 1 -0.05 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.10 -0.06 26 1 0.11 -0.13 0.00 0.05 -0.12 0.05 0.01 0.01 0.00 27 1 -0.10 0.12 -0.05 -0.02 0.11 0.00 -0.01 0.00 0.01 28 1 -0.10 -0.02 0.03 -0.04 -0.06 0.00 -0.01 0.01 -0.02 64 65 66 A A A Frequencies -- 3053.6989 3058.1368 3059.9247 Red. masses -- 1.0350 1.0409 1.0353 Frc consts -- 5.6864 5.7357 5.7111 IR Inten -- 7.4560 19.8791 12.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.05 -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 0.01 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 0.00 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 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.01 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 -0.04 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 0.49 0.09 -0.23 -0.06 -0.01 0.03 -0.11 -0.02 0.05 19 1 -0.16 0.47 0.31 0.02 -0.05 -0.03 0.04 -0.11 -0.07 20 1 -0.36 -0.10 -0.39 0.05 0.01 0.06 0.07 0.02 0.07 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.02 22 1 -0.01 0.09 -0.07 0.01 -0.05 0.04 -0.05 0.48 -0.36 23 1 0.08 0.02 0.08 -0.05 -0.01 -0.04 0.38 0.09 0.37 24 1 0.02 -0.08 -0.06 -0.02 0.05 0.03 0.13 -0.44 -0.30 25 1 0.01 -0.04 -0.02 0.00 0.00 0.00 -0.02 0.04 0.03 26 1 -0.04 -0.04 -0.02 -0.33 -0.29 -0.16 -0.03 -0.03 -0.01 27 1 0.04 0.01 -0.04 0.26 0.05 -0.27 0.02 0.00 -0.02 28 1 0.05 -0.04 0.10 0.34 -0.30 0.64 0.03 -0.03 0.05 67 68 69 A A A Frequencies -- 3072.3308 3112.8065 3122.3205 Red. masses -- 1.0828 1.0992 1.0954 Frc consts -- 6.0219 6.2754 6.2921 IR Inten -- 15.8928 11.0453 14.9705 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 -0.04 -0.02 -0.08 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 -0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 -0.03 0.02 -0.08 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.04 0.25 0.21 0.59 0.00 0.00 0.01 13 1 -0.06 0.01 0.05 -0.26 0.04 0.20 0.00 0.00 0.00 14 1 0.07 -0.08 0.04 0.39 -0.47 0.21 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 -0.02 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.09 -0.02 0.04 0.02 0.00 -0.01 0.01 0.00 -0.01 19 1 -0.02 0.07 0.05 0.01 -0.02 -0.01 -0.01 0.04 0.02 20 1 0.07 0.02 0.07 -0.01 0.00 -0.01 0.05 0.01 0.06 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.07 -0.05 0.00 -0.02 0.01 0.00 0.00 0.00 23 1 0.05 0.01 0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.01 24 1 -0.02 0.07 0.05 0.01 -0.02 -0.01 0.00 -0.01 0.00 25 1 0.27 -0.78 -0.49 -0.02 0.05 0.03 0.00 0.01 0.00 26 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.49 0.46 0.23 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.05 0.24 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.24 0.47 70 71 72 A A A Frequencies -- 3131.8561 3135.4390 3137.0809 Red. masses -- 1.1021 1.1037 1.1031 Frc consts -- 6.3689 6.3926 6.3964 IR Inten -- 11.8314 6.2557 16.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 -0.08 -0.03 -0.03 0.04 -0.03 -0.05 0.03 -0.02 -0.03 18 1 0.49 0.09 -0.25 -0.40 -0.08 0.19 -0.34 -0.07 0.16 19 1 -0.07 0.16 0.10 -0.15 0.46 0.29 -0.11 0.34 0.21 20 1 0.51 0.13 0.56 0.11 0.02 0.10 0.04 0.00 0.03 21 6 0.01 0.01 0.02 -0.02 0.06 -0.01 0.04 -0.04 0.05 22 1 0.00 0.04 -0.02 0.04 -0.39 0.30 -0.04 0.48 -0.36 23 1 -0.11 -0.02 -0.10 0.08 0.03 0.08 -0.37 -0.10 -0.35 24 1 0.03 -0.10 -0.07 0.11 -0.34 -0.25 -0.03 0.12 0.10 25 1 -0.01 0.02 0.01 -0.01 0.03 0.02 -0.03 0.10 0.06 26 1 -0.04 -0.03 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 27 1 0.02 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 28 1 -0.02 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.01 -0.02 73 74 75 A A A Frequencies -- 3139.3561 3144.6352 3159.5559 Red. masses -- 1.1025 1.1022 1.1019 Frc consts -- 6.4017 6.4215 6.4812 IR Inten -- 5.8419 24.9548 4.9428 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 0.07 0.04 -0.04 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 0.02 0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.07 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 -0.03 -0.11 0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.62 -0.09 -0.53 0.02 0.00 -0.01 0.00 0.00 0.00 14 1 0.33 -0.39 0.20 0.02 -0.02 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 0.00 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 18 1 0.02 0.00 -0.01 -0.09 -0.02 0.04 0.00 0.00 0.00 19 1 0.01 -0.02 -0.01 -0.08 0.23 0.14 0.00 0.01 0.01 20 1 -0.01 0.00 -0.01 0.14 0.03 0.15 0.01 0.00 0.01 21 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.00 0.00 0.00 22 1 0.00 -0.02 0.02 -0.01 0.03 -0.04 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.45 0.10 0.41 0.00 0.00 0.00 24 1 0.01 -0.02 -0.02 -0.18 0.53 0.36 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.05 0.14 0.09 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.35 -0.32 -0.18 27 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.60 -0.10 0.59 28 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.06 -0.03 0.07 76 77 78 A A A Frequencies -- 3176.6710 3182.5221 3204.9483 Red. masses -- 1.0872 1.0912 1.0966 Frc consts -- 6.4642 6.5117 6.6365 IR Inten -- 1.0756 10.7570 10.8834 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 -0.06 -0.01 0.02 -0.04 -0.01 -0.01 0.03 0.00 6 6 -0.03 0.00 0.01 0.01 0.00 0.00 -0.08 0.00 0.02 7 6 0.02 0.03 0.00 -0.04 -0.06 0.00 -0.01 -0.03 0.00 8 1 -0.25 -0.39 0.02 0.43 0.69 -0.03 0.17 0.28 -0.01 9 1 0.41 -0.02 -0.11 -0.12 0.00 0.03 0.86 -0.03 -0.23 10 1 -0.34 0.68 0.14 -0.25 0.49 0.10 0.13 -0.26 -0.05 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 -0.01 -0.01 0.01 -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 0.00 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 1 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 6 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 -0.01 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 27 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 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 -- 1291.236892330.021113222.58477 X 0.99999 0.00257 0.00345 Y -0.00257 0.99999 -0.00236 Z -0.00346 0.00235 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06708 0.03717 0.02688 Rotational constants (GHZ): 1.39768 0.77456 0.56003 Zero-point vibrational energy 646752.3 (Joules/Mol) 154.57750 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.19 122.72 139.76 224.95 273.92 (Kelvin) 285.12 337.72 357.35 391.82 416.34 445.33 498.65 518.67 605.53 660.25 709.78 750.71 775.40 818.87 843.82 1001.56 1124.09 1140.74 1204.29 1263.68 1328.75 1347.98 1362.11 1375.24 1421.77 1431.70 1452.73 1510.09 1532.84 1538.31 1623.48 1667.80 1695.67 1714.55 1740.13 1804.59 1857.29 1879.93 1887.36 1977.77 2002.83 2031.03 2032.30 2041.34 2047.64 2126.56 2137.01 2141.71 2145.55 2155.75 2157.59 2163.37 2185.81 2196.00 2201.44 2395.45 2403.73 4390.17 4393.59 4399.97 4402.54 4420.39 4478.63 4492.32 4506.04 4511.19 4513.55 4516.83 4524.42 4545.89 4570.52 4578.93 4611.20 Zero-point correction= 0.246335 (Hartree/Particle) Thermal correction to Energy= 0.258814 Thermal correction to Enthalpy= 0.259758 Thermal correction to Gibbs Free Energy= 0.208495 Sum of electronic and zero-point Energies= -503.708490 Sum of electronic and thermal Energies= -503.696010 Sum of electronic and thermal Enthalpies= -503.695066 Sum of electronic and thermal Free Energies= -503.746330 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.408 48.112 107.893 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.195 Rotational 0.889 2.981 30.651 Vibrational 160.631 42.150 36.048 Vibration 1 0.597 1.972 4.371 Vibration 2 0.601 1.959 3.765 Vibration 3 0.603 1.951 3.511 Vibration 4 0.620 1.896 2.593 Vibration 5 0.634 1.853 2.224 Vibration 6 0.637 1.842 2.150 Vibration 7 0.655 1.788 1.842 Vibration 8 0.662 1.765 1.742 Vibration 9 0.675 1.724 1.581 Vibration 10 0.686 1.693 1.478 Vibration 11 0.699 1.656 1.365 Vibration 12 0.725 1.582 1.182 Vibration 13 0.735 1.554 1.120 Vibration 14 0.783 1.425 0.889 Vibration 15 0.817 1.341 0.769 Vibration 16 0.849 1.265 0.675 Vibration 17 0.877 1.202 0.606 Vibration 18 0.894 1.164 0.568 Vibration 19 0.925 1.098 0.506 Vibration 20 0.944 1.061 0.473 Q Log10(Q) Ln(Q) Total Bot 0.125654D-95 -95.900825 -220.819809 Total V=0 0.254175D+18 17.405134 40.076801 Vib (Bot) 0.136410-109 -109.865154 -252.973866 Vib (Bot) 1 0.329306D+01 0.517600 1.191818 Vib (Bot) 2 0.241248D+01 0.382463 0.880654 Vib (Bot) 3 0.211397D+01 0.325098 0.748566 Vib (Bot) 4 0.129445D+01 0.112087 0.258090 Vib (Bot) 5 0.105111D+01 0.021648 0.049846 Vib (Bot) 6 0.100689D+01 0.002981 0.006863 Vib (Bot) 7 0.837337D+00 -0.077100 -0.177528 Vib (Bot) 8 0.786415D+00 -0.104348 -0.240270 Vib (Bot) 9 0.708823D+00 -0.149462 -0.344150 Vib (Bot) 10 0.661078D+00 -0.179747 -0.413884 Vib (Bot) 11 0.611096D+00 -0.213890 -0.492501 Vib (Bot) 12 0.533520D+00 -0.272849 -0.628259 Vib (Bot) 13 0.508270D+00 -0.293906 -0.676743 Vib (Bot) 14 0.416936D+00 -0.379931 -0.874823 Vib (Bot) 15 0.370987D+00 -0.430642 -0.991589 Vib (Bot) 16 0.335125D+00 -0.474794 -1.093253 Vib (Bot) 17 0.308855D+00 -0.510245 -1.174882 Vib (Bot) 18 0.294278D+00 -0.531243 -1.223232 Vib (Bot) 19 0.270646D+00 -0.567599 -1.306944 Vib (Bot) 20 0.258132D+00 -0.588158 -1.354284 Vib (V=0) 0.275933D+04 3.440804 7.922744 Vib (V=0) 1 0.383080D+01 0.583290 1.343075 Vib (V=0) 2 0.296375D+01 0.471841 1.086454 Vib (V=0) 3 0.267229D+01 0.426884 0.982937 Vib (V=0) 4 0.188766D+01 0.275925 0.635340 Vib (V=0) 5 0.166397D+01 0.221146 0.509207 Vib (V=0) 6 0.162420D+01 0.210639 0.485014 Vib (V=0) 7 0.147526D+01 0.168869 0.388835 Vib (V=0) 8 0.143191D+01 0.155915 0.359006 Vib (V=0) 9 0.136743D+01 0.135904 0.312931 Vib (V=0) 10 0.132887D+01 0.123482 0.284328 Vib (V=0) 11 0.128958D+01 0.110449 0.254318 Vib (V=0) 12 0.123119D+01 0.090326 0.207984 Vib (V=0) 13 0.121298D+01 0.083853 0.193079 Vib (V=0) 14 0.115103D+01 0.061085 0.140654 Vib (V=0) 15 0.112260D+01 0.050225 0.115648 Vib (V=0) 16 0.110192D+01 0.042150 0.097055 Vib (V=0) 17 0.108770D+01 0.036509 0.084066 Vib (V=0) 18 0.108017D+01 0.033493 0.077120 Vib (V=0) 19 0.106855D+01 0.028795 0.066303 Vib (V=0) 20 0.106270D+01 0.026411 0.060814 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.826415D+08 7.917198 18.230022 Rotational 0.111463D+07 6.047131 13.924035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004901 -0.000006991 0.000002037 2 6 0.000000283 -0.000003894 0.000000942 3 6 -0.000006814 -0.000000990 0.000003542 4 6 0.000002474 0.000002917 0.000001115 5 6 0.000004037 0.000002342 -0.000000173 6 6 0.000001489 -0.000001514 0.000002535 7 6 -0.000001047 -0.000004523 0.000007244 8 1 -0.000001428 -0.000007519 0.000006345 9 1 0.000003701 -0.000002559 0.000006270 10 1 0.000005113 0.000003863 0.000001378 11 6 0.000001060 0.000006126 -0.000002494 12 1 0.000007246 0.000008617 -0.000002756 13 1 0.000001732 0.000006876 -0.000006716 14 1 0.000003668 0.000006861 -0.000004400 15 8 -0.000002322 0.000002085 -0.000005696 16 6 0.000004829 0.000001425 0.000000656 17 6 0.000000528 -0.000003515 0.000000128 18 1 0.000001770 -0.000001823 0.000004571 19 1 -0.000002134 -0.000002589 0.000001942 20 1 0.000002100 0.000000509 0.000002744 21 6 -0.000002365 0.000002882 -0.000005532 22 1 -0.000001692 0.000005360 -0.000007653 23 1 0.000000989 0.000004359 -0.000004734 24 1 -0.000003868 0.000000807 -0.000005485 25 1 0.000002795 0.000003978 -0.000003264 26 1 -0.000006350 -0.000009651 0.000003272 27 1 -0.000007306 -0.000005991 -0.000000568 28 1 -0.000003587 -0.000007445 0.000004751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009651 RMS 0.000004294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004666 RMS 0.000000820 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 --- 0.00125 0.00237 0.00286 0.00365 0.00946 Eigenvalues --- 0.01498 0.01702 0.01902 0.01949 0.02165 Eigenvalues --- 0.02492 0.02546 0.02826 0.03294 0.03866 Eigenvalues --- 0.04267 0.04446 0.04492 0.04604 0.05053 Eigenvalues --- 0.05733 0.05768 0.05842 0.05920 0.06640 Eigenvalues --- 0.07031 0.11122 0.12049 0.12130 0.12221 Eigenvalues --- 0.12307 0.12390 0.12607 0.12976 0.13578 Eigenvalues --- 0.14438 0.14495 0.14629 0.14855 0.15025 Eigenvalues --- 0.15245 0.18761 0.19136 0.19440 0.19498 Eigenvalues --- 0.20074 0.21042 0.21514 0.23788 0.24319 Eigenvalues --- 0.29475 0.31229 0.31977 0.32218 0.33473 Eigenvalues --- 0.33647 0.33752 0.34066 0.34132 0.34206 Eigenvalues --- 0.34301 0.34391 0.34531 0.34761 0.34865 Eigenvalues --- 0.34899 0.35269 0.35746 0.35811 0.36178 Eigenvalues --- 0.36580 0.37950 0.41224 0.44995 0.47687 Eigenvalues --- 0.49329 0.51336 0.53587 Angle between quadratic step and forces= 76.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010781 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84385 0.00000 0.00000 0.00000 0.00000 2.84385 R2 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R3 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R4 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R5 2.64130 0.00000 0.00000 -0.00001 -0.00001 2.64130 R6 2.62941 0.00000 0.00000 0.00000 0.00000 2.62941 R7 2.64233 0.00000 0.00000 0.00000 0.00000 2.64233 R8 2.60159 0.00000 0.00000 0.00001 0.00001 2.60160 R9 2.62962 0.00000 0.00000 0.00000 0.00000 2.62962 R10 2.84581 0.00000 0.00000 -0.00001 -0.00001 2.84580 R11 2.61948 0.00000 0.00000 0.00000 0.00000 2.61949 R12 2.04935 0.00000 0.00000 0.00000 0.00000 2.04934 R13 2.62034 0.00000 0.00000 -0.00001 -0.00001 2.62033 R14 2.04620 0.00000 0.00000 0.00000 0.00000 2.04620 R15 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R16 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R17 2.05947 0.00000 0.00000 0.00001 0.00001 2.05947 R18 2.06019 0.00000 0.00000 0.00000 0.00000 2.06018 R19 2.71125 0.00000 0.00000 0.00001 0.00001 2.71126 R20 2.87120 0.00000 0.00000 0.00000 0.00000 2.87120 R21 2.86168 0.00000 0.00000 0.00000 0.00000 2.86168 R22 2.07001 0.00000 0.00000 -0.00001 -0.00001 2.07000 R23 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R24 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R25 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R26 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R27 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R28 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 A1 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A2 1.93734 0.00000 0.00000 0.00000 0.00000 1.93733 A3 1.94069 0.00000 0.00000 0.00000 0.00000 1.94069 A4 1.90297 0.00000 0.00000 0.00000 0.00000 1.90297 A5 1.88005 0.00000 0.00000 0.00001 0.00001 1.88005 A6 1.87611 0.00000 0.00000 -0.00001 -0.00001 1.87610 A7 2.11129 0.00000 0.00000 0.00000 0.00000 2.11128 A8 2.10830 0.00000 0.00000 0.00001 0.00001 2.10831 A9 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A10 2.12344 0.00000 0.00000 0.00001 0.00001 2.12344 A11 2.07087 0.00000 0.00000 -0.00002 -0.00002 2.07085 A12 2.08687 0.00000 0.00000 0.00001 0.00001 2.08687 A13 2.06409 0.00000 0.00000 -0.00001 -0.00001 2.06408 A14 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11616 A15 2.10249 0.00000 0.00000 0.00001 0.00001 2.10250 A16 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A17 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A18 2.09490 0.00000 0.00000 -0.00001 -0.00001 2.09490 A19 2.08900 0.00000 0.00000 0.00000 0.00000 2.08901 A20 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A21 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A22 2.11313 0.00000 0.00000 0.00000 0.00000 2.11312 A23 2.07536 0.00000 0.00000 0.00000 0.00000 2.07536 A24 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A25 1.94877 0.00000 0.00000 0.00003 0.00003 1.94880 A26 1.93506 0.00000 0.00000 -0.00002 -0.00002 1.93504 A27 1.92207 0.00000 0.00000 0.00000 0.00000 1.92208 A28 1.88539 0.00000 0.00000 -0.00002 -0.00002 1.88537 A29 1.87409 0.00000 0.00000 -0.00001 -0.00001 1.87408 A30 1.89652 0.00000 0.00000 0.00001 0.00001 1.89653 A31 2.01772 0.00000 0.00000 0.00002 0.00002 2.01774 A32 1.93507 0.00000 0.00000 -0.00001 -0.00001 1.93506 A33 1.85209 0.00000 0.00000 0.00001 0.00001 1.85210 A34 1.89498 0.00000 0.00000 0.00001 0.00001 1.89499 A35 1.96349 0.00000 0.00000 0.00000 0.00000 1.96350 A36 1.90317 0.00000 0.00000 0.00000 0.00000 1.90317 A37 1.91355 0.00000 0.00000 0.00000 0.00000 1.91355 A38 1.93481 0.00000 0.00000 -0.00001 -0.00001 1.93480 A39 1.91949 0.00000 0.00000 -0.00001 -0.00001 1.91948 A40 1.92200 0.00000 0.00000 0.00001 0.00001 1.92201 A41 1.90110 0.00000 0.00000 0.00000 0.00000 1.90111 A42 1.88876 0.00000 0.00000 0.00000 0.00000 1.88876 A43 1.89694 0.00000 0.00000 0.00001 0.00001 1.89695 A44 1.93070 0.00000 0.00000 0.00000 0.00000 1.93070 A45 1.92657 0.00000 0.00000 0.00000 0.00000 1.92658 A46 1.91607 0.00000 0.00000 0.00000 0.00000 1.91608 A47 1.90038 0.00000 0.00000 0.00000 0.00000 1.90038 A48 1.89291 0.00000 0.00000 0.00000 0.00000 1.89291 A49 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 D1 -2.67077 0.00000 0.00000 -0.00022 -0.00022 -2.67099 D2 0.45912 0.00000 0.00000 -0.00024 -0.00024 0.45888 D3 -0.55973 0.00000 0.00000 -0.00022 -0.00022 -0.55995 D4 2.57016 0.00000 0.00000 -0.00024 -0.00024 2.56991 D5 1.52796 0.00000 0.00000 -0.00023 -0.00023 1.52773 D6 -1.62534 0.00000 0.00000 -0.00025 -0.00025 -1.62559 D7 3.09624 0.00000 0.00000 -0.00003 -0.00003 3.09622 D8 0.02306 0.00000 0.00000 0.00002 0.00002 0.02308 D9 -0.03393 0.00000 0.00000 -0.00001 -0.00001 -0.03394 D10 -3.10712 0.00000 0.00000 0.00004 0.00004 -3.10708 D11 -3.12830 0.00000 0.00000 0.00003 0.00003 -3.12827 D12 0.00453 0.00000 0.00000 0.00002 0.00002 0.00455 D13 0.00190 0.00000 0.00000 0.00001 0.00001 0.00191 D14 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D15 0.03998 0.00000 0.00000 0.00000 0.00000 0.03998 D16 -3.06953 0.00000 0.00000 0.00003 0.00003 -3.06949 D17 3.11255 0.00000 0.00000 -0.00004 -0.00004 3.11251 D18 0.00305 0.00000 0.00000 -0.00001 -0.00001 0.00303 D19 -1.88078 0.00000 0.00000 -0.00008 -0.00008 -1.88085 D20 1.32776 0.00000 0.00000 -0.00003 -0.00003 1.32772 D21 -0.01419 0.00000 0.00000 0.00000 0.00000 -0.01419 D22 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D23 3.09558 0.00000 0.00000 -0.00003 -0.00003 3.09555 D24 -0.02414 0.00000 0.00000 -0.00002 -0.00002 -0.02417 D25 -1.67230 0.00000 0.00000 0.00028 0.00028 -1.67202 D26 0.43101 0.00000 0.00000 0.00026 0.00026 0.43127 D27 2.53056 0.00000 0.00000 0.00027 0.00027 2.53083 D28 1.50208 0.00000 0.00000 0.00032 0.00032 1.50239 D29 -2.67780 0.00000 0.00000 0.00030 0.00030 -2.67750 D30 -0.57824 0.00000 0.00000 0.00030 0.00030 -0.57794 D31 -0.01667 0.00000 0.00000 0.00000 0.00000 -0.01668 D32 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D33 3.10281 0.00000 0.00000 -0.00001 -0.00001 3.10280 D34 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D35 0.02300 0.00000 0.00000 0.00000 0.00000 0.02300 D36 -3.10973 0.00000 0.00000 0.00000 0.00000 -3.10973 D37 3.14047 0.00000 0.00000 -0.00001 -0.00001 3.14046 D38 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D39 1.26138 0.00000 0.00000 0.00007 0.00007 1.26145 D40 -2.88474 0.00000 0.00000 0.00007 0.00007 -2.88467 D41 -0.82901 0.00000 0.00000 0.00008 0.00008 -0.82892 D42 -1.04274 0.00000 0.00000 -0.00001 -0.00001 -1.04275 D43 1.06070 0.00000 0.00000 -0.00002 -0.00002 1.06067 D44 -3.13240 0.00000 0.00000 -0.00001 -0.00001 -3.13241 D45 -3.11363 0.00000 0.00000 -0.00001 -0.00001 -3.11364 D46 -1.01019 0.00000 0.00000 -0.00002 -0.00002 -1.01022 D47 1.07990 0.00000 0.00000 -0.00001 -0.00001 1.07988 D48 1.04274 0.00000 0.00000 -0.00001 -0.00001 1.04273 D49 -3.13701 0.00000 0.00000 -0.00002 -0.00002 -3.13703 D50 -1.04691 0.00000 0.00000 -0.00002 -0.00002 -1.04693 D51 1.02709 0.00000 0.00000 -0.00001 -0.00001 1.02708 D52 3.13160 0.00000 0.00000 -0.00001 -0.00001 3.13159 D53 -1.06131 0.00000 0.00000 -0.00001 -0.00001 -1.06133 D54 -3.13717 0.00000 0.00000 -0.00002 -0.00002 -3.13719 D55 -1.03266 0.00000 0.00000 -0.00003 -0.00003 -1.03268 D56 1.05761 0.00000 0.00000 -0.00002 -0.00002 1.05759 D57 -1.01625 0.00000 0.00000 -0.00003 -0.00003 -1.01628 D58 1.08826 0.00000 0.00000 -0.00003 -0.00003 1.08823 D59 -3.10466 0.00000 0.00000 -0.00003 -0.00003 -3.10469 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.057174D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 -DE/DX = 0.0 ! ! R2 R(1,26) 1.09 -DE/DX = 0.0 ! ! R3 R(1,27) 1.089 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3977 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3914 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3983 -DE/DX = 0.0 ! ! R8 R(3,15) 1.3767 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5059 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0845 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3866 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0828 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R16 R(11,12) 1.093 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0898 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4347 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5194 -DE/DX = 0.0 ! ! R21 R(16,21) 1.5143 -DE/DX = 0.0 ! ! R22 R(16,25) 1.0954 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0915 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0919 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0915 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0904 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0908 -DE/DX = 0.0 ! ! R28 R(21,24) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,26) 110.2904 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.0012 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.1932 -DE/DX = 0.0 ! ! A4 A(26,1,27) 109.0323 -DE/DX = 0.0 ! ! A5 A(26,1,28) 107.7187 -DE/DX = 0.0 ! ! A6 A(27,1,28) 107.4929 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9678 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7968 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2321 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6639 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.6522 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.5688 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.2635 -DE/DX = 0.0 ! ! A14 A(3,4,11) 121.2472 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.4635 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0315 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.9275 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0292 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.6912 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.154 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.1404 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0732 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9092 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0157 -DE/DX = 0.0 ! ! A25 A(4,11,12) 111.6563 -DE/DX = 0.0 ! ! A26 A(4,11,13) 110.8707 -DE/DX = 0.0 ! ! A27 A(4,11,14) 110.1267 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0248 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.3774 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6624 -DE/DX = 0.0 ! ! A31 A(3,15,16) 115.607 -DE/DX = 0.0 ! ! A32 A(15,16,17) 110.8714 -DE/DX = 0.0 ! ! A33 A(15,16,21) 106.1171 -DE/DX = 0.0 ! ! A34 A(15,16,25) 108.5745 -DE/DX = 0.0 ! ! A35 A(17,16,21) 112.4999 -DE/DX = 0.0 ! ! A36 A(17,16,25) 109.0437 -DE/DX = 0.0 ! ! A37 A(21,16,25) 109.6381 -DE/DX = 0.0 ! ! A38 A(16,17,18) 110.8563 -DE/DX = 0.0 ! ! A39 A(16,17,19) 109.9787 -DE/DX = 0.0 ! ! A40 A(16,17,20) 110.1226 -DE/DX = 0.0 ! ! A41 A(18,17,19) 108.9253 -DE/DX = 0.0 ! ! A42 A(18,17,20) 108.2177 -DE/DX = 0.0 ! ! A43 A(19,17,20) 108.6865 -DE/DX = 0.0 ! ! A44 A(16,21,22) 110.6211 -DE/DX = 0.0 ! ! A45 A(16,21,23) 110.3845 -DE/DX = 0.0 ! ! A46 A(16,21,24) 109.7829 -DE/DX = 0.0 ! ! A47 A(22,21,23) 108.8839 -DE/DX = 0.0 ! ! A48 A(22,21,24) 108.4556 -DE/DX = 0.0 ! ! A49 A(23,21,24) 108.6617 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) -153.0236 -DE/DX = 0.0 ! ! D2 D(26,1,2,7) 26.3056 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -32.07 -DE/DX = 0.0 ! ! D4 D(27,1,2,7) 147.2592 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 87.5457 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) -93.1251 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.4017 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 1.3212 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -1.9442 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) -178.0247 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.2382 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.2598 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.1089 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.6069 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 2.2908 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -175.8709 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 178.3361 -DE/DX = 0.0 ! ! D18 D(15,3,4,11) 0.1745 -DE/DX = 0.0 ! ! D19 D(2,3,15,16) -107.7607 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 76.0748 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.813 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -179.5598 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 177.3636 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) -1.3832 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -95.8159 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 24.6948 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 144.9905 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) 86.0626 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) -153.4266 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -33.1309 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) -0.9553 -DE/DX = 0.0 ! ! D32 D(4,5,6,9) -179.5728 -DE/DX = 0.0 ! ! D33 D(10,5,6,7) 177.7778 -DE/DX = 0.0 ! ! D34 D(10,5,6,9) -0.8397 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) 1.3179 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -178.1745 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) 179.9356 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) 0.4432 -DE/DX = 0.0 ! ! D39 D(3,15,16,17) 72.2717 -DE/DX = 0.0 ! ! D40 D(3,15,16,21) -165.2834 -DE/DX = 0.0 ! ! D41 D(3,15,16,25) -47.4986 -DE/DX = 0.0 ! ! D42 D(15,16,17,18) -59.7446 -DE/DX = 0.0 ! ! D43 D(15,16,17,19) 60.7735 -DE/DX = 0.0 ! ! D44 D(15,16,17,20) -179.473 -DE/DX = 0.0 ! ! D45 D(21,16,17,18) -178.3979 -DE/DX = 0.0 ! ! D46 D(21,16,17,19) -57.8799 -DE/DX = 0.0 ! ! D47 D(21,16,17,20) 61.8736 -DE/DX = 0.0 ! ! D48 D(25,16,17,18) 59.7447 -DE/DX = 0.0 ! ! D49 D(25,16,17,19) -179.7373 -DE/DX = 0.0 ! ! D50 D(25,16,17,20) -59.9838 -DE/DX = 0.0 ! ! D51 D(15,16,21,22) 58.848 -DE/DX = 0.0 ! ! D52 D(15,16,21,23) 179.4277 -DE/DX = 0.0 ! ! D53 D(15,16,21,24) -60.8088 -DE/DX = 0.0 ! ! D54 D(17,16,21,22) -179.7465 -DE/DX = 0.0 ! ! D55 D(17,16,21,23) -59.1668 -DE/DX = 0.0 ! ! D56 D(17,16,21,24) 60.5967 -DE/DX = 0.0 ! ! D57 D(25,16,21,22) -58.227 -DE/DX = 0.0 ! ! D58 D(25,16,21,23) 62.3527 -DE/DX = 0.0 ! ! 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 7 hours 55 minutes 15.3 seconds. File lengths (MBytes): RWF= 672 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 09:54:28 2017.