Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146498/Gau-2732524.inp" -scrdir="/scratch/webmo-1704971/146498/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2732526. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; --------------------------------------------- C12H16O 4′-isobutylacetophenone conformer 2 --------------------------------------------- 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 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 C 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 O 10 B14 5 A13 4 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 7 D14 0 C 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 H 19 B19 18 A18 1 D17 0 H 19 B20 18 A19 1 D18 0 H 19 B21 18 A20 1 D19 0 C 18 B22 1 A21 2 D20 0 H 23 B23 18 A22 1 D21 0 H 23 B24 18 A23 1 D22 0 H 23 B25 18 A24 1 D23 0 H 18 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.50924 B2 1.40095 B3 1.38383 B4 1.40004 B5 1.39673 B6 1.39015 B7 1.08437 B8 1.0826 B9 1.49595 B10 1.51661 B11 1.08781 B12 1.0931 B13 1.09306 B14 1.21659 B15 1.08253 B16 1.08492 B17 1.5473 B18 1.53161 B19 1.09163 B20 1.09495 B21 1.09272 B22 1.5322 B23 1.09308 B24 1.09273 B25 1.09457 B26 1.09646 B27 1.09496 B28 1.09501 A1 120.53843 A2 121.1903 A3 120.65263 A4 118.44352 A5 120.62959 A6 119.43241 A7 120.4128 A8 118.74752 A9 118.96479 A10 108.6893 A11 110.93947 A12 110.97691 A13 120.73586 A14 121.00667 A15 119.40652 A16 114.72726 A17 112.12229 A18 111.82934 A19 110.8161 A20 110.79045 A21 110.16342 A22 111.50714 A23 111.07025 A24 110.93608 A25 107.45255 A26 109.52921 A27 108.79885 D1 -179.35328 D2 -0.11804 D3 -0.13572 D4 0.16921 D5 -179.76009 D6 -179.70623 D7 -179.89708 D8 -0.22598 D9 179.77158 D10 -59.92412 D11 59.41601 D12 179.75034 D13 -179.80437 D14 -179.26758 D15 73.68421 D16 63.7759 D17 -58.16624 D18 62.21994 D19 -178.44134 D20 -172.06399 D21 57.85535 D22 178.18157 D23 -62.21892 D24 -54.68416 D25 -163.75364 D26 -47.69285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 estimate D2E/DX2 ! ! R2 R(1,18) 1.5473 estimate D2E/DX2 ! ! R3 R(1,28) 1.095 estimate D2E/DX2 ! ! R4 R(1,29) 1.095 estimate D2E/DX2 ! ! R5 R(2,3) 1.401 estimate D2E/DX2 ! ! R6 R(2,7) 1.3953 estimate D2E/DX2 ! ! R7 R(3,4) 1.3838 estimate D2E/DX2 ! ! R8 R(3,17) 1.0849 estimate D2E/DX2 ! ! R9 R(4,5) 1.4 estimate D2E/DX2 ! ! R10 R(4,16) 1.0825 estimate D2E/DX2 ! ! R11 R(5,6) 1.3967 estimate D2E/DX2 ! ! R12 R(5,10) 1.4959 estimate D2E/DX2 ! ! R13 R(6,7) 1.3901 estimate D2E/DX2 ! ! R14 R(6,9) 1.0826 estimate D2E/DX2 ! ! R15 R(7,8) 1.0844 estimate D2E/DX2 ! ! R16 R(10,11) 1.5166 estimate D2E/DX2 ! ! R17 R(10,15) 1.2166 estimate D2E/DX2 ! ! R18 R(11,12) 1.0878 estimate D2E/DX2 ! ! R19 R(11,13) 1.0931 estimate D2E/DX2 ! ! R20 R(11,14) 1.0931 estimate D2E/DX2 ! ! R21 R(18,19) 1.5316 estimate D2E/DX2 ! ! R22 R(18,23) 1.5322 estimate D2E/DX2 ! ! R23 R(18,27) 1.0965 estimate D2E/DX2 ! ! R24 R(19,20) 1.0916 estimate D2E/DX2 ! ! R25 R(19,21) 1.0949 estimate D2E/DX2 ! ! R26 R(19,22) 1.0927 estimate D2E/DX2 ! ! R27 R(23,24) 1.0931 estimate D2E/DX2 ! ! R28 R(23,25) 1.0927 estimate D2E/DX2 ! ! R29 R(23,26) 1.0946 estimate D2E/DX2 ! ! A1 A(2,1,18) 114.7273 estimate D2E/DX2 ! ! A2 A(2,1,28) 109.5292 estimate D2E/DX2 ! ! A3 A(2,1,29) 108.7988 estimate D2E/DX2 ! ! A4 A(18,1,28) 108.7179 estimate D2E/DX2 ! ! A5 A(18,1,29) 108.2343 estimate D2E/DX2 ! ! A6 A(28,1,29) 106.5135 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.5384 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.5102 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.9506 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.1903 estimate D2E/DX2 ! ! A11 A(2,3,17) 119.4065 estimate D2E/DX2 ! ! A12 A(4,3,17) 119.402 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.6526 estimate D2E/DX2 ! ! A14 A(3,4,16) 121.0067 estimate D2E/DX2 ! ! A15 A(5,4,16) 118.34 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.4435 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.7475 estimate D2E/DX2 ! ! A18 A(6,5,10) 122.8085 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.6296 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.4128 estimate D2E/DX2 ! ! A21 A(7,6,9) 118.9575 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.1324 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.435 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.4324 estimate D2E/DX2 ! ! A25 A(5,10,11) 118.9648 estimate D2E/DX2 ! ! A26 A(5,10,15) 120.7359 estimate D2E/DX2 ! ! A27 A(11,10,15) 120.2993 estimate D2E/DX2 ! ! A28 A(10,11,12) 108.6893 estimate D2E/DX2 ! ! A29 A(10,11,13) 110.9395 estimate D2E/DX2 ! ! A30 A(10,11,14) 110.9769 estimate D2E/DX2 ! ! A31 A(12,11,13) 109.3842 estimate D2E/DX2 ! ! A32 A(12,11,14) 109.407 estimate D2E/DX2 ! ! A33 A(13,11,14) 107.4194 estimate D2E/DX2 ! ! A34 A(1,18,19) 112.1223 estimate D2E/DX2 ! ! A35 A(1,18,23) 110.1634 estimate D2E/DX2 ! ! A36 A(1,18,27) 107.4526 estimate D2E/DX2 ! ! A37 A(19,18,23) 111.007 estimate D2E/DX2 ! ! A38 A(19,18,27) 107.9506 estimate D2E/DX2 ! ! A39 A(23,18,27) 107.9657 estimate D2E/DX2 ! ! A40 A(18,19,20) 111.8293 estimate D2E/DX2 ! ! A41 A(18,19,21) 110.8161 estimate D2E/DX2 ! ! A42 A(18,19,22) 110.7904 estimate D2E/DX2 ! ! A43 A(20,19,21) 107.8643 estimate D2E/DX2 ! ! A44 A(20,19,22) 107.7908 estimate D2E/DX2 ! ! A45 A(21,19,22) 107.5795 estimate D2E/DX2 ! ! A46 A(18,23,24) 111.5071 estimate D2E/DX2 ! ! A47 A(18,23,25) 111.0702 estimate D2E/DX2 ! ! A48 A(18,23,26) 110.9361 estimate D2E/DX2 ! ! A49 A(24,23,25) 107.8517 estimate D2E/DX2 ! ! A50 A(24,23,26) 107.7249 estimate D2E/DX2 ! ! A51 A(25,23,26) 107.5788 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 73.6842 estimate D2E/DX2 ! ! D2 D(18,1,2,7) -105.9895 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -163.7536 estimate D2E/DX2 ! ! D4 D(28,1,2,7) 16.5726 estimate D2E/DX2 ! ! D5 D(29,1,2,3) -47.6929 estimate D2E/DX2 ! ! D6 D(29,1,2,7) 132.6334 estimate D2E/DX2 ! ! D7 D(2,1,18,19) 63.7759 estimate D2E/DX2 ! ! D8 D(2,1,18,23) -172.064 estimate D2E/DX2 ! ! D9 D(2,1,18,27) -54.6842 estimate D2E/DX2 ! ! D10 D(28,1,18,19) -59.2231 estimate D2E/DX2 ! ! D11 D(28,1,18,23) 64.937 estimate D2E/DX2 ! ! D12 D(28,1,18,27) -177.6832 estimate D2E/DX2 ! ! D13 D(29,1,18,19) -174.5389 estimate D2E/DX2 ! ! D14 D(29,1,18,23) -50.3788 estimate D2E/DX2 ! ! D15 D(29,1,18,27) 67.0011 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.3533 estimate D2E/DX2 ! ! D17 D(1,2,3,17) 1.0473 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.3318 estimate D2E/DX2 ! ! D19 D(7,2,3,17) -179.2676 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 179.384 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.8054 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -0.2978 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 179.5127 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -0.118 estimate D2E/DX2 ! ! D25 D(2,3,4,16) -179.8044 estimate D2E/DX2 ! ! D26 D(17,3,4,5) 179.4814 estimate D2E/DX2 ! ! D27 D(17,3,4,16) -0.205 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.1357 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -179.8971 estimate D2E/DX2 ! ! D30 D(16,4,5,6) 179.5588 estimate D2E/DX2 ! ! D31 D(16,4,5,10) -0.2025 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.1692 estimate D2E/DX2 ! ! D33 D(4,5,6,9) -179.7062 estimate D2E/DX2 ! ! D34 D(10,5,6,7) 179.9203 estimate D2E/DX2 ! ! D35 D(10,5,6,9) 0.0448 estimate D2E/DX2 ! ! D36 D(4,5,10,11) -0.226 estimate D2E/DX2 ! ! D37 D(4,5,10,15) 179.7503 estimate D2E/DX2 ! ! D38 D(6,5,10,11) -179.9763 estimate D2E/DX2 ! ! D39 D(6,5,10,15) 0.0 estimate D2E/DX2 ! ! D40 D(5,6,7,2) 0.0505 estimate D2E/DX2 ! ! D41 D(5,6,7,8) -179.7601 estimate D2E/DX2 ! ! D42 D(9,6,7,2) 179.9277 estimate D2E/DX2 ! ! D43 D(9,6,7,8) 0.1171 estimate D2E/DX2 ! ! D44 D(5,10,11,12) 179.7716 estimate D2E/DX2 ! ! D45 D(5,10,11,13) -59.9241 estimate D2E/DX2 ! ! D46 D(5,10,11,14) 59.416 estimate D2E/DX2 ! ! D47 D(15,10,11,12) -0.2049 estimate D2E/DX2 ! ! D48 D(15,10,11,13) 120.0995 estimate D2E/DX2 ! ! D49 D(15,10,11,14) -120.5604 estimate D2E/DX2 ! ! D50 D(1,18,19,20) -58.1662 estimate D2E/DX2 ! ! D51 D(1,18,19,21) 62.2199 estimate D2E/DX2 ! ! D52 D(1,18,19,22) -178.4413 estimate D2E/DX2 ! ! D53 D(23,18,19,20) 178.1447 estimate D2E/DX2 ! ! D54 D(23,18,19,21) -61.4691 estimate D2E/DX2 ! ! D55 D(23,18,19,22) 57.8696 estimate D2E/DX2 ! ! D56 D(27,18,19,20) 59.9987 estimate D2E/DX2 ! ! D57 D(27,18,19,21) -179.6151 estimate D2E/DX2 ! ! D58 D(27,18,19,22) -60.2764 estimate D2E/DX2 ! ! D59 D(1,18,23,24) 57.8554 estimate D2E/DX2 ! ! D60 D(1,18,23,25) 178.1816 estimate D2E/DX2 ! ! D61 D(1,18,23,26) -62.2189 estimate D2E/DX2 ! ! D62 D(19,18,23,24) -177.3428 estimate D2E/DX2 ! ! D63 D(19,18,23,25) -57.0165 estimate D2E/DX2 ! ! D64 D(19,18,23,26) 62.583 estimate D2E/DX2 ! ! D65 D(27,18,23,24) -59.2059 estimate D2E/DX2 ! ! D66 D(27,18,23,25) 61.1203 estimate D2E/DX2 ! ! D67 D(27,18,23,26) -179.2802 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 157 maximum allowed number of steps= 174. 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 1.509243 3 6 0 1.206626 0.000000 2.221090 4 6 0 1.222408 -0.013362 3.604767 5 6 0 0.026221 -0.024813 4.332162 6 6 0 -1.180316 -0.019514 3.628542 7 6 0 -1.189520 -0.006774 2.238484 8 1 0 -2.137441 0.001103 1.711941 9 1 0 -2.124077 -0.023251 4.158941 10 6 0 0.092991 -0.036705 5.826574 11 6 0 1.451358 -0.041185 6.501055 12 1 0 1.305282 -0.045784 7.579005 13 1 0 2.029382 -0.921956 6.209506 14 1 0 2.032199 0.840137 6.217005 15 8 0 -0.923917 -0.042287 6.494383 16 1 0 2.156514 -0.010155 4.151858 17 1 0 2.145591 0.017276 1.677865 18 6 0 0.394828 -1.348825 -0.647233 19 6 0 -0.605876 -2.460896 -0.319019 20 1 0 -0.704412 -2.613592 0.757375 21 1 0 -1.597673 -2.221645 -0.716515 22 1 0 -0.292063 -3.408603 -0.763328 23 6 0 0.552780 -1.181561 -2.162062 24 1 0 1.299946 -0.421785 -2.405598 25 1 0 0.863019 -2.118752 -2.630550 26 1 0 -0.392797 -0.878799 -2.622832 27 1 0 1.368924 -1.638460 -0.235566 28 1 0 -0.990755 0.288710 -0.366030 29 1 0 0.697737 0.766611 -0.352862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509243 0.000000 3 C 2.527684 1.400954 0.000000 4 C 3.806416 2.426042 1.383831 0.000000 5 C 4.332313 2.823151 2.418801 1.400036 0.000000 6 C 3.815736 2.425893 2.771064 2.402850 1.396725 7 C 2.534918 1.395276 2.396218 2.772033 2.421124 8 H 2.738503 2.147031 3.382606 3.856370 3.398186 9 H 4.670014 3.396048 3.853490 3.392074 2.157264 10 C 5.827432 4.318489 3.773731 2.492500 1.495950 11 C 6.661220 5.198685 4.287154 2.905456 2.595261 12 H 7.690720 6.208693 5.359019 3.975234 3.489760 13 H 6.597451 5.202006 4.175451 2.874268 2.888241 14 H 6.594453 5.196026 4.165901 2.864962 2.885258 15 O 6.559910 5.070211 4.775148 3.599644 2.361835 16 H 4.678523 3.410875 2.151802 1.082530 2.137960 17 H 2.723800 2.152276 1.084918 2.136857 3.396881 18 C 1.547297 2.574025 3.271945 4.532974 5.165585 19 C 2.554382 3.125001 3.974082 4.972840 5.288434 20 H 2.810814 2.809335 3.553223 4.310623 4.473780 21 H 2.828720 3.527359 4.629181 5.612739 5.740404 22 H 3.505217 4.107122 4.771938 5.735986 6.124978 23 C 2.525106 3.896168 4.586460 5.921942 6.617422 24 H 2.766707 4.146534 4.646812 6.024725 6.868580 25 H 3.486216 4.729883 5.305241 6.590979 7.318755 26 H 2.793891 4.242713 5.176294 6.491599 7.019745 27 H 2.148021 2.757328 2.957372 4.172597 5.027012 28 H 1.094955 2.140466 3.406615 4.555937 4.817213 29 H 1.095007 2.131188 2.733476 4.067735 4.798619 6 7 8 9 10 6 C 0.000000 7 C 1.390147 0.000000 8 H 2.142399 1.084373 0.000000 9 H 1.082599 2.135843 2.447158 0.000000 10 C 2.540266 3.810528 4.680434 2.774269 0.000000 11 C 3.895833 5.014472 5.984721 4.274289 1.516610 12 H 4.667445 5.894635 6.802719 4.843330 2.130903 13 H 4.216389 5.193063 6.200205 4.718443 2.163311 14 H 4.214190 5.188965 6.195602 4.717594 2.163750 15 O 2.877378 4.264327 4.934195 2.625840 1.216594 16 H 3.377630 3.854471 4.938762 4.280616 2.657726 17 H 3.855925 3.381987 4.283198 4.938364 4.629025 18 C 4.746620 3.555084 3.714888 5.585816 6.612333 19 C 4.676918 3.592238 3.540046 5.319696 6.643299 20 H 3.898631 3.037188 3.130718 4.505104 5.742210 21 H 4.889078 3.715408 3.336068 5.374021 7.102416 22 H 5.618135 4.624796 4.599833 6.248649 7.412474 23 C 6.155084 4.876528 4.862497 6.961488 8.083341 24 H 6.536388 5.285563 5.380390 7.414576 8.329087 25 H 6.910734 5.690418 5.688037 7.707856 8.743615 26 H 6.359106 5.002757 4.754815 7.051364 8.505150 27 H 4.904176 3.915221 4.333076 5.841373 6.398685 28 H 4.010927 2.628746 2.390726 4.675158 6.295136 29 H 4.471762 3.297717 3.589937 5.379859 6.260708 11 12 13 14 15 11 C 0.000000 12 H 1.087813 0.000000 13 H 1.093101 1.779754 0.000000 14 H 1.093063 1.779974 1.762111 0.000000 15 O 2.375285 2.479061 3.094664 3.097456 0.000000 16 H 2.452944 3.531459 2.254209 2.236802 3.870079 17 H 4.873247 5.961003 4.629410 4.614515 5.711767 18 C 7.343310 8.378415 7.061789 7.388525 7.378944 19 C 7.523338 8.477267 7.206563 7.783049 7.236937 20 H 6.652404 7.560895 6.329375 7.016041 6.290712 21 H 8.132915 9.054124 7.925558 8.403818 7.563108 22 H 8.194527 9.135347 7.758410 8.495824 8.025316 23 C 8.783933 9.835884 8.504757 8.745553 8.855090 24 H 8.916067 9.991682 8.660385 8.745166 9.181463 25 H 9.383423 10.427262 8.996628 9.402192 9.527290 26 H 9.346005 10.375686 9.158548 9.326203 9.170902 27 H 6.923882 7.975474 6.518323 6.943993 7.286776 28 H 7.295861 8.276910 7.336525 7.264892 6.868718 29 H 6.942381 7.996475 6.905738 6.704427 7.082997 16 17 18 19 20 16 H 0.000000 17 H 2.474169 0.000000 18 C 5.284586 3.215196 0.000000 19 C 5.798764 4.207071 1.531612 0.000000 20 H 5.146386 3.986387 2.186524 1.091626 0.000000 21 H 6.533426 4.975725 2.176390 1.094946 1.767452 22 H 6.457865 4.861915 2.174392 1.092720 1.764826 23 C 6.618892 4.326579 1.532198 2.525072 3.486310 24 H 6.625962 4.193156 2.184146 3.484817 4.338879 25 H 7.219443 4.976951 2.178425 2.760053 3.765600 26 H 7.290401 5.073692 2.178133 2.802854 3.812139 27 H 4.745646 2.646864 1.096459 2.140841 2.497106 28 H 5.514157 3.753378 2.163432 2.776811 3.125282 29 H 4.798322 2.604158 2.157192 3.480999 3.824188 21 22 23 24 25 21 H 0.000000 22 H 1.765128 0.000000 23 C 2.792101 2.762233 0.000000 24 H 3.806403 3.761998 1.093082 0.000000 25 H 3.119154 2.546458 1.092729 1.766694 0.000000 26 H 2.624691 3.141307 1.094573 1.766758 1.764827 27 H 3.061391 2.484112 2.141549 2.488795 2.494508 28 H 2.606352 3.783668 2.787459 3.148326 3.789512 29 H 3.785607 4.310521 2.662628 2.447175 3.679741 26 27 28 29 26 H 0.000000 27 H 3.062643 0.000000 28 H 2.610323 3.049441 0.000000 29 H 3.008222 2.499723 1.754869 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326376 -0.048057 -0.883573 2 6 0 -0.841677 0.013363 -0.619545 3 6 0 -0.118069 -1.155040 -0.347702 4 6 0 1.241025 -1.112831 -0.090660 5 6 0 1.931412 0.105122 -0.098259 6 6 0 1.216844 1.273153 -0.373829 7 6 0 -0.148511 1.224229 -0.630576 8 1 0 -0.683419 2.142533 -0.846114 9 1 0 1.719697 2.231697 -0.392609 10 6 0 3.400688 0.101069 0.182944 11 6 0 4.089672 -1.218910 0.471152 12 1 0 5.146446 -1.029548 0.646389 13 1 0 3.656767 -1.701564 1.351213 14 1 0 3.978851 -1.909721 -0.368661 15 8 0 4.036972 1.138007 0.181075 16 1 0 1.797858 -2.017882 0.115956 17 1 0 -0.631215 -2.110927 -0.344978 18 6 0 -3.196304 -0.308766 0.369178 19 6 0 -3.091360 0.827418 1.390897 20 1 0 -2.061644 0.986826 1.716352 21 1 0 -3.458852 1.767507 0.966530 22 1 0 -3.691604 0.608543 2.277372 23 6 0 -4.653574 -0.546678 -0.039957 24 1 0 -4.743028 -1.386704 -0.733629 25 1 0 -5.275795 -0.764217 0.831579 26 1 0 -5.071076 0.337559 -0.531798 27 1 0 -2.824210 -1.224833 0.843087 28 1 0 -2.654061 0.886506 -1.350628 29 1 0 -2.523113 -0.844279 -1.609083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2403076 0.3342491 0.3162408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.3449455669 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.43D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 9.33D-07 NBFU= 445 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.314917045 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0045 ********************************************************************** 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) (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) (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 -- -19.10938 -10.26216 -10.19579 -10.18842 -10.18750 Alpha occ. eigenvalues -- -10.18538 -10.18445 -10.18352 -10.18213 -10.17973 Alpha occ. eigenvalues -- -10.17537 -10.16419 -10.16099 -1.04318 -0.87717 Alpha occ. eigenvalues -- -0.82387 -0.78343 -0.76219 -0.74252 -0.69556 Alpha occ. eigenvalues -- -0.69144 -0.62271 -0.61915 -0.57165 -0.56129 Alpha occ. eigenvalues -- -0.50708 -0.48985 -0.46744 -0.46292 -0.45271 Alpha occ. eigenvalues -- -0.45054 -0.44740 -0.43464 -0.42521 -0.41697 Alpha occ. eigenvalues -- -0.39444 -0.39136 -0.38704 -0.38422 -0.37007 Alpha occ. eigenvalues -- -0.36151 -0.35269 -0.34116 -0.33785 -0.33351 Alpha occ. eigenvalues -- -0.26973 -0.25908 -0.25594 Alpha virt. eigenvalues -- -0.06548 -0.02545 -0.00542 0.00490 0.01216 Alpha virt. eigenvalues -- 0.01493 0.02335 0.03008 0.03547 0.03885 Alpha virt. eigenvalues -- 0.04432 0.04599 0.05005 0.05593 0.06319 Alpha virt. eigenvalues -- 0.06884 0.07084 0.07603 0.08161 0.08953 Alpha virt. eigenvalues -- 0.09172 0.09318 0.09780 0.10559 0.11029 Alpha virt. eigenvalues -- 0.11077 0.12091 0.12195 0.12929 0.13600 Alpha virt. eigenvalues -- 0.14250 0.14788 0.15078 0.15348 0.15683 Alpha virt. eigenvalues -- 0.16333 0.16584 0.17058 0.17860 0.18320 Alpha virt. eigenvalues -- 0.18762 0.19272 0.19548 0.19639 0.20203 Alpha virt. eigenvalues -- 0.20542 0.21086 0.21296 0.21826 0.21864 Alpha virt. eigenvalues -- 0.22164 0.22320 0.22807 0.23167 0.23735 Alpha virt. eigenvalues -- 0.24480 0.24778 0.25274 0.25566 0.26206 Alpha virt. eigenvalues -- 0.26592 0.27164 0.27624 0.27908 0.28832 Alpha virt. eigenvalues -- 0.29177 0.29470 0.30172 0.30670 0.31440 Alpha virt. eigenvalues -- 0.31823 0.32453 0.33255 0.33868 0.34713 Alpha virt. eigenvalues -- 0.35642 0.36985 0.37858 0.39395 0.40084 Alpha virt. eigenvalues -- 0.41419 0.41568 0.42474 0.43338 0.45869 Alpha virt. eigenvalues -- 0.46211 0.46635 0.48358 0.48465 0.49253 Alpha virt. eigenvalues -- 0.51134 0.51216 0.51450 0.52065 0.52897 Alpha virt. eigenvalues -- 0.53197 0.53835 0.54592 0.55413 0.55933 Alpha virt. eigenvalues -- 0.56675 0.57274 0.58230 0.58739 0.59812 Alpha virt. eigenvalues -- 0.60024 0.60578 0.61127 0.61544 0.62172 Alpha virt. eigenvalues -- 0.62696 0.63206 0.63999 0.64698 0.65196 Alpha virt. eigenvalues -- 0.66486 0.66818 0.67622 0.68123 0.68747 Alpha virt. eigenvalues -- 0.69062 0.69831 0.70490 0.71374 0.71489 Alpha virt. eigenvalues -- 0.71828 0.72526 0.73822 0.74487 0.75062 Alpha virt. eigenvalues -- 0.75452 0.76555 0.77195 0.77814 0.78340 Alpha virt. eigenvalues -- 0.79407 0.80973 0.81238 0.82130 0.83147 Alpha virt. eigenvalues -- 0.84261 0.84877 0.85366 0.86917 0.87486 Alpha virt. eigenvalues -- 0.87880 0.88171 0.90671 0.92284 0.93697 Alpha virt. eigenvalues -- 0.96219 0.97520 0.97873 0.98791 0.99781 Alpha virt. eigenvalues -- 1.01483 1.02488 1.04871 1.05008 1.05744 Alpha virt. eigenvalues -- 1.08046 1.08744 1.09321 1.11053 1.12077 Alpha virt. eigenvalues -- 1.12512 1.14451 1.15392 1.17269 1.19168 Alpha virt. eigenvalues -- 1.19724 1.20145 1.20762 1.21387 1.21960 Alpha virt. eigenvalues -- 1.23041 1.24578 1.26056 1.26448 1.28363 Alpha virt. eigenvalues -- 1.28903 1.30914 1.31218 1.32178 1.32788 Alpha virt. eigenvalues -- 1.33445 1.35045 1.36083 1.36711 1.37472 Alpha virt. eigenvalues -- 1.37668 1.39386 1.40872 1.42227 1.44663 Alpha virt. eigenvalues -- 1.44790 1.46859 1.48221 1.48639 1.51300 Alpha virt. eigenvalues -- 1.52549 1.53367 1.54302 1.56705 1.62470 Alpha virt. eigenvalues -- 1.64714 1.66470 1.67040 1.70045 1.70629 Alpha virt. eigenvalues -- 1.73122 1.74559 1.75111 1.75710 1.78124 Alpha virt. eigenvalues -- 1.78882 1.80322 1.83084 1.83909 1.85982 Alpha virt. eigenvalues -- 1.87563 1.88121 1.90856 1.93060 1.95977 Alpha virt. eigenvalues -- 1.97884 1.98255 2.00852 2.02250 2.04466 Alpha virt. eigenvalues -- 2.07984 2.12368 2.13557 2.15169 2.18960 Alpha virt. eigenvalues -- 2.19938 2.22108 2.23769 2.25245 2.25784 Alpha virt. eigenvalues -- 2.28435 2.29782 2.30555 2.32031 2.33754 Alpha virt. eigenvalues -- 2.34311 2.37122 2.37516 2.38257 2.39107 Alpha virt. eigenvalues -- 2.39265 2.40977 2.43099 2.45433 2.46318 Alpha virt. eigenvalues -- 2.48226 2.52571 2.54707 2.56759 2.59111 Alpha virt. eigenvalues -- 2.62582 2.63834 2.65321 2.66355 2.68260 Alpha virt. eigenvalues -- 2.69075 2.71034 2.73291 2.74745 2.75733 Alpha virt. eigenvalues -- 2.77211 2.78536 2.79126 2.81016 2.81199 Alpha virt. eigenvalues -- 2.84191 2.87678 2.88435 2.89155 2.90666 Alpha virt. eigenvalues -- 2.90984 2.93577 2.95481 2.98530 3.01293 Alpha virt. eigenvalues -- 3.03356 3.04768 3.08611 3.09331 3.11233 Alpha virt. eigenvalues -- 3.12428 3.13019 3.16106 3.17451 3.18874 Alpha virt. eigenvalues -- 3.20911 3.21995 3.23932 3.28454 3.29026 Alpha virt. eigenvalues -- 3.29750 3.30684 3.31263 3.32682 3.33445 Alpha virt. eigenvalues -- 3.35302 3.35725 3.36569 3.37705 3.39776 Alpha virt. eigenvalues -- 3.40671 3.42682 3.44280 3.45545 3.47429 Alpha virt. eigenvalues -- 3.48843 3.49414 3.50102 3.51303 3.52859 Alpha virt. eigenvalues -- 3.53206 3.54072 3.55342 3.55932 3.56972 Alpha virt. eigenvalues -- 3.60293 3.61022 3.62066 3.62720 3.63485 Alpha virt. eigenvalues -- 3.63920 3.65364 3.66536 3.66834 3.67636 Alpha virt. eigenvalues -- 3.69950 3.71758 3.73901 3.74422 3.75359 Alpha virt. eigenvalues -- 3.78101 3.78629 3.81388 3.82574 3.83488 Alpha virt. eigenvalues -- 3.86477 3.87298 3.87942 3.92427 3.93612 Alpha virt. eigenvalues -- 3.97016 3.98806 4.05186 4.06837 4.10037 Alpha virt. eigenvalues -- 4.13146 4.15749 4.19108 4.19506 4.21492 Alpha virt. eigenvalues -- 4.23672 4.24744 4.27322 4.27946 4.30708 Alpha virt. eigenvalues -- 4.34395 4.36592 4.40410 4.49823 4.52021 Alpha virt. eigenvalues -- 4.55759 4.67772 4.70355 4.82408 4.95868 Alpha virt. eigenvalues -- 5.08633 5.30306 5.40469 6.05921 6.82127 Alpha virt. eigenvalues -- 6.87883 7.05782 7.25549 7.29482 23.69225 Alpha virt. eigenvalues -- 23.84300 23.94008 23.97510 24.00545 24.03166 Alpha virt. eigenvalues -- 24.04024 24.06302 24.14977 24.16214 24.19521 Alpha virt. eigenvalues -- 24.20990 50.05917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.392298 -2.411390 1.197499 -0.360818 -0.446564 -0.033136 2 C -2.411390 7.107252 -0.365947 0.205727 -0.265692 -0.201372 3 C 1.197499 -0.365947 5.747343 0.494334 -0.239092 -0.099500 4 C -0.360818 0.205727 0.494334 6.352595 -0.204110 -0.434246 5 C -0.446564 -0.265692 -0.239092 -0.204110 6.266158 0.507242 6 C -0.033136 -0.201372 -0.099500 -0.434246 0.507242 5.623532 7 C -0.976087 0.864876 -0.457158 -0.315312 0.050957 0.561677 8 H -0.010896 -0.057769 0.016132 -0.000865 0.016684 -0.022210 9 H 0.004707 0.007316 0.000543 0.006147 -0.047932 0.415030 10 C -0.051210 0.044929 -0.085891 0.891825 -0.495778 -0.239003 11 C 0.006110 -0.007882 0.060779 -0.093806 0.006492 -0.089037 12 H -0.000019 -0.000555 -0.004239 -0.010236 -0.000113 0.002535 13 H 0.001038 0.002814 0.011970 -0.006343 0.010340 0.007941 14 H -0.000017 0.001473 0.005883 0.004852 0.004535 0.001488 15 O 0.004355 0.016200 0.007809 -0.135629 0.016182 0.083544 16 H 0.005431 0.037351 -0.001276 0.400375 -0.116678 0.019102 17 H -0.031858 -0.015895 0.361998 -0.030526 0.030587 -0.000040 18 C -0.730690 0.415972 -0.214153 0.014677 0.040610 0.068124 19 C -0.143700 0.144174 -0.017976 0.011052 -0.002241 -0.015481 20 H -0.028621 0.007715 0.000698 -0.002102 -0.001303 0.003245 21 H -0.012142 0.001868 -0.001339 0.000867 0.000657 -0.000993 22 H 0.018042 0.006219 0.003529 0.001035 0.000019 -0.002150 23 C 0.436761 -0.308212 0.089430 -0.008839 -0.010074 -0.005143 24 H 0.020425 -0.025606 0.005442 -0.000266 -0.000224 0.000031 25 H 0.005217 0.013866 -0.000437 0.000450 0.000269 0.000080 26 H -0.019036 -0.009157 -0.002574 -0.000502 -0.000202 -0.000018 27 H -0.007293 -0.029102 0.002073 -0.003925 -0.000573 0.002277 28 H 0.625096 -0.204546 0.039780 -0.006569 -0.004481 0.011102 29 H 0.422551 -0.062867 -0.008700 -0.002291 0.002264 0.003260 7 8 9 10 11 12 1 C -0.976087 -0.010896 0.004707 -0.051210 0.006110 -0.000019 2 C 0.864876 -0.057769 0.007316 0.044929 -0.007882 -0.000555 3 C -0.457158 0.016132 0.000543 -0.085891 0.060779 -0.004239 4 C -0.315312 -0.000865 0.006147 0.891825 -0.093806 -0.010236 5 C 0.050957 0.016684 -0.047932 -0.495778 0.006492 -0.000113 6 C 0.561677 -0.022210 0.415030 -0.239003 -0.089037 0.002535 7 C 5.896640 0.394536 -0.046267 -0.095910 0.000627 0.001477 8 H 0.394536 0.581279 -0.006133 -0.001062 0.000081 -0.000000 9 H -0.046267 -0.006133 0.540165 -0.003869 0.003864 -0.000026 10 C -0.095910 -0.001062 -0.003869 5.882070 -0.111603 -0.048767 11 C 0.000627 0.000081 0.003864 -0.111603 5.521152 0.439319 12 H 0.001477 -0.000000 -0.000026 -0.048767 0.439319 0.508806 13 H -0.000874 -0.000001 0.000007 -0.057228 0.394878 -0.021329 14 H 0.000245 -0.000001 0.000009 -0.049203 0.395295 -0.021371 15 O 0.043151 0.000180 0.007159 0.153175 -0.013609 0.004084 16 H -0.004575 0.000117 -0.000416 0.009459 -0.023771 0.000303 17 H 0.027758 -0.000420 0.000094 -0.001974 0.002398 -0.000002 18 C 0.266585 0.000814 -0.000557 0.005177 0.000120 0.000001 19 C -0.003048 -0.002136 0.000183 -0.000768 0.000225 -0.000001 20 H 0.008170 -0.000359 -0.000001 -0.000731 -0.000012 0.000000 21 H -0.003323 0.000055 -0.000001 0.000192 -0.000005 0.000000 22 H -0.003860 0.000016 0.000000 -0.000015 -0.000002 -0.000000 23 C -0.078518 0.000684 -0.000038 -0.001095 -0.000090 0.000000 24 H -0.003361 0.000002 0.000000 -0.000020 0.000001 0.000000 25 H 0.001917 0.000005 0.000000 0.000011 0.000000 0.000000 26 H 0.001843 0.000021 -0.000000 0.000001 -0.000000 -0.000000 27 H 0.001887 0.000098 -0.000002 0.000432 -0.000025 0.000000 28 H -0.041095 0.005856 -0.000070 -0.000270 -0.000014 0.000000 29 H 0.011228 0.000112 0.000021 0.000257 0.000016 -0.000000 13 14 15 16 17 18 1 C 0.001038 -0.000017 0.004355 0.005431 -0.031858 -0.730690 2 C 0.002814 0.001473 0.016200 0.037351 -0.015895 0.415972 3 C 0.011970 0.005883 0.007809 -0.001276 0.361998 -0.214153 4 C -0.006343 0.004852 -0.135629 0.400375 -0.030526 0.014677 5 C 0.010340 0.004535 0.016182 -0.116678 0.030587 0.040610 6 C 0.007941 0.001488 0.083544 0.019102 -0.000040 0.068124 7 C -0.000874 0.000245 0.043151 -0.004575 0.027758 0.266585 8 H -0.000001 -0.000001 0.000180 0.000117 -0.000420 0.000814 9 H 0.000007 0.000009 0.007159 -0.000416 0.000094 -0.000557 10 C -0.057228 -0.049203 0.153175 0.009459 -0.001974 0.005177 11 C 0.394878 0.395295 -0.013609 -0.023771 0.002398 0.000120 12 H -0.021329 -0.021371 0.004084 0.000303 -0.000002 0.000001 13 H 0.548547 -0.034742 0.002538 -0.001358 0.000013 0.000099 14 H -0.034742 0.549467 0.002497 -0.001161 -0.000027 -0.000067 15 O 0.002538 0.002497 8.275621 0.000194 0.000031 -0.000153 16 H -0.001358 -0.001161 0.000194 0.588517 -0.006100 0.000159 17 H 0.000013 -0.000027 0.000031 -0.006100 0.585219 -0.007276 18 C 0.000099 -0.000067 -0.000153 0.000159 -0.007276 5.395219 19 C -0.000048 0.000014 0.000085 -0.000033 0.003618 0.232350 20 H 0.000001 -0.000000 -0.000003 -0.000005 -0.000036 -0.016596 21 H 0.000000 0.000000 0.000000 -0.000000 0.000003 -0.038319 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.041485 23 C 0.000011 -0.000004 0.000004 0.000032 -0.003305 -0.023302 24 H -0.000000 0.000000 -0.000000 -0.000000 0.000061 -0.062304 25 H 0.000000 -0.000000 0.000000 0.000000 0.000029 -0.034171 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000674 27 H 0.000000 -0.000000 0.000001 0.000029 0.001419 0.400956 28 H -0.000000 -0.000000 0.000002 0.000027 -0.000136 -0.089355 29 H -0.000000 0.000000 -0.000001 -0.000035 0.002577 -0.042898 19 20 21 22 23 24 1 C -0.143700 -0.028621 -0.012142 0.018042 0.436761 0.020425 2 C 0.144174 0.007715 0.001868 0.006219 -0.308212 -0.025606 3 C -0.017976 0.000698 -0.001339 0.003529 0.089430 0.005442 4 C 0.011052 -0.002102 0.000867 0.001035 -0.008839 -0.000266 5 C -0.002241 -0.001303 0.000657 0.000019 -0.010074 -0.000224 6 C -0.015481 0.003245 -0.000993 -0.002150 -0.005143 0.000031 7 C -0.003048 0.008170 -0.003323 -0.003860 -0.078518 -0.003361 8 H -0.002136 -0.000359 0.000055 0.000016 0.000684 0.000002 9 H 0.000183 -0.000001 -0.000001 0.000000 -0.000038 0.000000 10 C -0.000768 -0.000731 0.000192 -0.000015 -0.001095 -0.000020 11 C 0.000225 -0.000012 -0.000005 -0.000002 -0.000090 0.000001 12 H -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 13 H -0.000048 0.000001 0.000000 0.000000 0.000011 -0.000000 14 H 0.000014 -0.000000 0.000000 -0.000000 -0.000004 0.000000 15 O 0.000085 -0.000003 0.000000 -0.000000 0.000004 -0.000000 16 H -0.000033 -0.000005 -0.000000 0.000000 0.000032 -0.000000 17 H 0.003618 -0.000036 0.000003 0.000002 -0.003305 0.000061 18 C 0.232350 -0.016596 -0.038319 -0.041485 -0.023302 -0.062304 19 C 5.301626 0.405901 0.420697 0.410308 -0.174391 0.010428 20 H 0.405901 0.546109 -0.030716 -0.025762 0.007342 -0.000374 21 H 0.420697 -0.030716 0.564058 -0.031933 -0.000656 -0.000277 22 H 0.410308 -0.025762 -0.031933 0.570949 -0.015898 0.000117 23 C -0.174391 0.007342 -0.000656 -0.015898 5.450869 0.431754 24 H 0.010428 -0.000374 -0.000277 0.000117 0.431754 0.571251 25 H -0.011819 0.000050 -0.000455 0.003333 0.401246 -0.026860 26 H -0.007344 -0.000151 0.003722 -0.000461 0.404549 -0.033096 27 H -0.040842 -0.004591 0.008493 -0.006472 -0.028885 -0.007048 28 H -0.007465 0.000265 0.002247 -0.000095 0.009303 -0.000621 29 H 0.009174 0.000061 -0.000146 -0.000316 -0.001921 0.003665 25 26 27 28 29 1 C 0.005217 -0.019036 -0.007293 0.625096 0.422551 2 C 0.013866 -0.009157 -0.029102 -0.204546 -0.062867 3 C -0.000437 -0.002574 0.002073 0.039780 -0.008700 4 C 0.000450 -0.000502 -0.003925 -0.006569 -0.002291 5 C 0.000269 -0.000202 -0.000573 -0.004481 0.002264 6 C 0.000080 -0.000018 0.002277 0.011102 0.003260 7 C 0.001917 0.001843 0.001887 -0.041095 0.011228 8 H 0.000005 0.000021 0.000098 0.005856 0.000112 9 H 0.000000 -0.000000 -0.000002 -0.000070 0.000021 10 C 0.000011 0.000001 0.000432 -0.000270 0.000257 11 C 0.000000 -0.000000 -0.000025 -0.000014 0.000016 12 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000001 0.000002 -0.000001 16 H 0.000000 0.000000 0.000029 0.000027 -0.000035 17 H 0.000029 -0.000001 0.001419 -0.000136 0.002577 18 C -0.034171 -0.000674 0.400956 -0.089355 -0.042898 19 C -0.011819 -0.007344 -0.040842 -0.007465 0.009174 20 H 0.000050 -0.000151 -0.004591 0.000265 0.000061 21 H -0.000455 0.003722 0.008493 0.002247 -0.000146 22 H 0.003333 -0.000461 -0.006472 -0.000095 -0.000316 23 C 0.401246 0.404549 -0.028885 0.009303 -0.001921 24 H -0.026860 -0.033096 -0.007048 -0.000621 0.003665 25 H 0.567246 -0.032079 -0.006789 -0.000225 0.000046 26 H -0.032079 0.563330 0.008649 0.004031 -0.000081 27 H -0.006789 0.008649 0.648379 0.008849 -0.007468 28 H -0.000225 0.004031 0.008849 0.566391 -0.035218 29 H 0.000046 -0.000081 -0.007468 -0.035218 0.589348 Mulliken charges: 1 1 C -0.876056 2 C 1.088239 3 C -0.546962 4 C -0.767551 5 C 0.882064 6 C -0.167881 7 C -0.104187 8 H 0.085182 9 H 0.120064 10 C 0.256870 11 C -0.491501 12 H 0.150133 13 H 0.141726 14 H 0.140835 15 O -0.467418 16 H 0.094312 17 H 0.081789 18 C 0.461139 19 C -0.522541 20 H 0.131808 21 H 0.117445 22 H 0.114880 23 C -0.571611 24 H 0.116878 25 H 0.119072 26 H 0.119230 27 H 0.059473 28 H 0.117208 29 H 0.117362 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.641486 2 C 1.088239 3 C -0.465173 4 C -0.673239 5 C 0.882064 6 C -0.047817 7 C -0.019005 10 C 0.256870 11 C -0.058808 15 O -0.467418 18 C 0.520612 19 C -0.158409 23 C -0.216431 Electronic spatial extent (au): = 3599.4918 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9094 Y= -2.4672 Z= -0.0682 Tot= 3.8153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.3932 YY= -77.7423 ZZ= -81.7805 XY= -10.5997 XZ= 0.8179 YZ= -1.6651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7546 YY= 4.8964 ZZ= 0.8582 XY= -10.5997 XZ= 0.8179 YZ= -1.6651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.3994 YYY= 0.5167 ZZZ= 5.3510 XYY= -2.9818 XXY= -45.2410 XXZ= 1.5605 XZZ= 3.5690 YZZ= -0.3821 YYZ= -3.2903 XYZ= -1.7576 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4348.5649 YYYY= -530.5968 ZZZZ= -317.6095 XXXY= -184.4646 XXXZ= -8.5642 YYYX= -0.1825 YYYZ= -6.8132 ZZZX= 3.8146 ZZZY= -1.0865 XXYY= -802.9290 XXZZ= -722.0288 YYZZ= -146.6162 XXYZ= -16.6644 YYXZ= 5.1832 ZZXY= 5.0944 N-N= 7.493449455669D+02 E-N=-2.758495049252D+03 KE= 5.399114648107D+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 0.000369154 0.000011320 -0.000043122 2 6 0.002720648 -0.000008401 0.000004640 3 6 0.001067446 0.000071110 -0.003366722 4 6 -0.003470367 -0.000064158 -0.000091143 5 6 0.009142124 -0.000003421 0.000601027 6 6 -0.003527913 0.000009187 -0.000130921 7 6 0.001009249 -0.000055411 0.003322256 8 1 -0.000022652 -0.000007045 0.000239692 9 1 0.001539905 -0.000037508 0.003315745 10 6 -0.009346486 0.000144060 -0.001229932 11 6 0.000505816 -0.000028696 0.000856146 12 1 -0.000411221 0.000001306 -0.000184474 13 1 0.000009168 0.000061613 0.000635324 14 1 -0.000024486 -0.000077840 0.000723852 15 8 -0.000585341 -0.000071138 0.000679031 16 1 0.001135015 0.000044491 -0.005018573 17 1 -0.000044585 0.000010996 -0.000275399 18 6 -0.000141242 0.000010974 -0.000100419 19 6 0.000007147 0.000028962 0.000022064 20 1 -0.000067929 -0.000001720 -0.000013965 21 1 0.000049449 -0.000026658 0.000049004 22 1 -0.000003505 -0.000010773 -0.000015052 23 6 0.000000985 -0.000003037 -0.000011866 24 1 0.000004794 0.000022398 -0.000016966 25 1 -0.000016248 -0.000012736 -0.000008273 26 1 0.000031016 -0.000014371 0.000018681 27 1 0.000057306 -0.000004866 0.000016148 28 1 0.000037295 0.000000956 0.000117834 29 1 -0.000024543 0.000010407 -0.000094617 ------------------------------------------------------------------- Cartesian Forces: Max 0.009346486 RMS 0.001769539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018075681 RMS 0.002304818 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00340 0.00348 0.00546 0.00644 Eigenvalues --- 0.00656 0.00820 0.01503 0.01721 0.02106 Eigenvalues --- 0.02148 0.02165 0.02183 0.02190 0.02197 Eigenvalues --- 0.02226 0.03455 0.03827 0.04695 0.04874 Eigenvalues --- 0.05352 0.05419 0.05439 0.05510 0.05549 Eigenvalues --- 0.07183 0.07353 0.09655 0.13052 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 0.16000 0.16673 0.17004 0.21985 Eigenvalues --- 0.22000 0.22959 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27882 0.29221 0.29275 Eigenvalues --- 0.30695 0.31427 0.32806 0.34077 0.34240 Eigenvalues --- 0.34246 0.34247 0.34289 0.34457 0.34459 Eigenvalues --- 0.34461 0.34499 0.34500 0.34625 0.35067 Eigenvalues --- 0.35407 0.35471 0.35682 0.35690 0.42098 Eigenvalues --- 0.42399 0.45794 0.45995 0.46708 0.48002 Eigenvalues --- 0.96908 RFO step: Lambda=-3.19327906D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06024296 RMS(Int)= 0.00108827 Iteration 2 RMS(Cart)= 0.00208566 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85206 0.00008 0.00000 0.00025 0.00025 2.85231 R2 2.92397 0.00002 0.00000 0.00005 0.00005 2.92402 R3 2.06917 -0.00007 0.00000 -0.00021 -0.00021 2.06895 R4 2.06926 0.00002 0.00000 0.00006 0.00006 2.06933 R5 2.64742 -0.00249 0.00000 -0.00533 -0.00533 2.64209 R6 2.63669 0.00185 0.00000 0.00368 0.00368 2.64037 R7 2.61506 0.00195 0.00000 0.00437 0.00437 2.61943 R8 2.05020 0.00010 0.00000 0.00028 0.00028 2.05048 R9 2.64568 0.00421 0.00000 0.00944 0.00943 2.65512 R10 2.04569 -0.00156 0.00000 -0.00432 -0.00432 2.04136 R11 2.63943 -0.00262 0.00000 -0.00574 -0.00574 2.63369 R12 2.82694 0.00104 0.00000 0.00314 0.00314 2.83007 R13 2.62700 -0.00184 0.00000 -0.00425 -0.00424 2.62275 R14 2.04582 0.00028 0.00000 0.00078 0.00078 2.04660 R15 2.04917 -0.00010 0.00000 -0.00027 -0.00027 2.04890 R16 2.86598 0.00097 0.00000 0.00314 0.00314 2.86912 R17 2.29903 0.00086 0.00000 0.00089 0.00089 2.29992 R18 2.05567 -0.00013 0.00000 -0.00036 -0.00036 2.05531 R19 2.06566 -0.00021 0.00000 -0.00062 -0.00062 2.06505 R20 2.06559 -0.00026 0.00000 -0.00076 -0.00076 2.06483 R21 2.89433 0.00003 0.00000 0.00009 0.00009 2.89441 R22 2.89543 0.00002 0.00000 0.00007 0.00007 2.89550 R23 2.07201 0.00006 0.00000 0.00017 0.00017 2.07218 R24 2.06288 -0.00001 0.00000 -0.00002 -0.00002 2.06285 R25 2.06915 -0.00007 0.00000 -0.00020 -0.00020 2.06895 R26 2.06494 0.00001 0.00000 0.00004 0.00004 2.06498 R27 2.06563 0.00002 0.00000 0.00007 0.00007 2.06569 R28 2.06496 0.00001 0.00000 0.00003 0.00003 2.06499 R29 2.06844 -0.00004 0.00000 -0.00011 -0.00011 2.06833 A1 2.00237 0.00006 0.00000 0.00034 0.00033 2.00270 A2 1.91165 -0.00012 0.00000 -0.00160 -0.00160 1.91005 A3 1.89890 0.00007 0.00000 0.00136 0.00136 1.90026 A4 1.89749 0.00001 0.00000 -0.00047 -0.00047 1.89702 A5 1.88905 -0.00003 0.00000 0.00055 0.00055 1.88959 A6 1.85901 -0.00000 0.00000 -0.00019 -0.00019 1.85882 A7 2.10379 -0.00010 0.00000 -0.00019 -0.00019 2.10360 A8 2.12075 0.00029 0.00000 0.00135 0.00135 2.12210 A9 2.05863 -0.00019 0.00000 -0.00116 -0.00116 2.05747 A10 2.11517 -0.00103 0.00000 -0.00372 -0.00372 2.11145 A11 2.08404 0.00025 0.00000 0.00022 0.00022 2.08426 A12 2.08396 0.00078 0.00000 0.00349 0.00350 2.08745 A13 2.10579 0.00062 0.00000 0.00401 0.00401 2.10979 A14 2.11196 -0.00532 0.00000 -0.03274 -0.03274 2.07922 A15 2.06542 0.00471 0.00000 0.02873 0.02874 2.09416 A16 2.06723 -0.00122 0.00000 -0.00463 -0.00463 2.06260 A17 2.07254 0.01808 0.00000 0.07130 0.07130 2.14383 A18 2.14341 -0.01686 0.00000 -0.06667 -0.06667 2.07675 A19 2.10538 0.00041 0.00000 0.00066 0.00067 2.10605 A20 2.10160 -0.00393 0.00000 -0.02318 -0.02318 2.07842 A21 2.07620 0.00353 0.00000 0.02252 0.02251 2.09871 A22 2.11416 0.00141 0.00000 0.00483 0.00484 2.11899 A23 2.08453 -0.00048 0.00000 -0.00103 -0.00103 2.08350 A24 2.08449 -0.00093 0.00000 -0.00380 -0.00380 2.08069 A25 2.07633 0.00480 0.00000 0.01896 0.01895 2.09528 A26 2.10724 -0.00212 0.00000 -0.00836 -0.00836 2.09887 A27 2.09962 -0.00268 0.00000 -0.01060 -0.01060 2.08902 A28 1.89699 -0.00106 0.00000 -0.00856 -0.00855 1.88843 A29 1.93626 0.00071 0.00000 0.00540 0.00538 1.94163 A30 1.93691 0.00075 0.00000 0.00560 0.00558 1.94249 A31 1.90911 -0.00014 0.00000 -0.00282 -0.00281 1.90630 A32 1.90951 -0.00018 0.00000 -0.00317 -0.00316 1.90635 A33 1.87482 -0.00006 0.00000 0.00351 0.00346 1.87828 A34 1.95690 -0.00003 0.00000 -0.00015 -0.00015 1.95675 A35 1.92271 0.00003 0.00000 0.00022 0.00022 1.92293 A36 1.87540 -0.00001 0.00000 -0.00010 -0.00010 1.87530 A37 1.93744 -0.00000 0.00000 0.00004 0.00004 1.93747 A38 1.88409 0.00001 0.00000 0.00004 0.00004 1.88413 A39 1.88436 -0.00001 0.00000 -0.00004 -0.00004 1.88432 A40 1.95179 0.00007 0.00000 0.00043 0.00043 1.95222 A41 1.93411 0.00001 0.00000 -0.00003 -0.00003 1.93408 A42 1.93366 -0.00001 0.00000 0.00003 0.00003 1.93369 A43 1.88259 -0.00006 0.00000 -0.00048 -0.00048 1.88211 A44 1.88130 -0.00001 0.00000 0.00012 0.00012 1.88143 A45 1.87762 -0.00001 0.00000 -0.00012 -0.00012 1.87750 A46 1.94617 0.00002 0.00000 0.00019 0.00019 1.94635 A47 1.93854 0.00000 0.00000 0.00002 0.00002 1.93856 A48 1.93620 -0.00001 0.00000 -0.00014 -0.00014 1.93606 A49 1.88237 0.00000 0.00000 0.00012 0.00012 1.88249 A50 1.88015 -0.00001 0.00000 -0.00006 -0.00006 1.88009 A51 1.87760 -0.00001 0.00000 -0.00013 -0.00013 1.87748 D1 1.28603 0.00006 0.00000 0.00460 0.00460 1.29063 D2 -1.84987 0.00007 0.00000 0.00461 0.00461 -1.84525 D3 -2.85804 0.00003 0.00000 0.00299 0.00299 -2.85505 D4 0.28925 0.00003 0.00000 0.00300 0.00300 0.29225 D5 -0.83240 0.00000 0.00000 0.00264 0.00264 -0.82975 D6 2.31489 0.00000 0.00000 0.00266 0.00266 2.31755 D7 1.11310 -0.00008 0.00000 -0.00201 -0.00201 1.11109 D8 -3.00308 -0.00008 0.00000 -0.00192 -0.00192 -3.00500 D9 -0.95442 -0.00007 0.00000 -0.00191 -0.00191 -0.95632 D10 -1.03364 0.00003 0.00000 0.00020 0.00020 -1.03344 D11 1.13336 0.00003 0.00000 0.00029 0.00029 1.13366 D12 -3.10116 0.00003 0.00000 0.00030 0.00030 -3.10085 D13 -3.04628 0.00004 0.00000 0.00038 0.00038 -3.04590 D14 -0.87928 0.00004 0.00000 0.00047 0.00047 -0.87881 D15 1.16939 0.00004 0.00000 0.00048 0.00048 1.16987 D16 -3.13031 -0.00001 0.00000 -0.00019 -0.00019 -3.13050 D17 0.01828 -0.00000 0.00000 0.00003 0.00002 0.01830 D18 0.00579 -0.00001 0.00000 -0.00020 -0.00019 0.00560 D19 -3.12881 -0.00000 0.00000 0.00002 0.00002 -3.12879 D20 3.13084 -0.00001 0.00000 -0.00004 -0.00004 3.13081 D21 -0.01406 0.00001 0.00000 0.00026 0.00026 -0.01380 D22 -0.00520 -0.00001 0.00000 -0.00003 -0.00003 -0.00522 D23 3.13309 0.00001 0.00000 0.00027 0.00027 3.13335 D24 -0.00206 0.00001 0.00000 0.00000 -0.00001 -0.00207 D25 -3.13818 -0.00000 0.00000 -0.00007 -0.00008 -3.13826 D26 3.13254 -0.00001 0.00000 -0.00023 -0.00023 3.13231 D27 -0.00358 -0.00001 0.00000 -0.00030 -0.00031 -0.00389 D28 -0.00237 0.00000 0.00000 0.00038 0.00038 -0.00199 D29 -3.13980 0.00003 0.00000 -0.00033 -0.00036 -3.14016 D30 3.13389 -0.00002 0.00000 0.00026 0.00027 3.13416 D31 -0.00353 0.00001 0.00000 -0.00045 -0.00048 -0.00401 D32 0.00295 -0.00002 0.00000 -0.00058 -0.00058 0.00238 D33 -3.13647 -0.00003 0.00000 -0.00062 -0.00062 -3.13708 D34 3.14020 0.00004 0.00000 0.00051 0.00048 3.14068 D35 0.00078 0.00003 0.00000 0.00047 0.00044 0.00123 D36 -0.00394 0.00001 0.00000 -0.00004 -0.00004 -0.00399 D37 3.13724 0.00007 0.00000 0.00597 0.00597 -3.13998 D38 -3.14118 -0.00001 0.00000 -0.00095 -0.00095 3.14105 D39 0.00000 0.00005 0.00000 0.00506 0.00506 0.00506 D40 0.00088 0.00001 0.00000 0.00040 0.00039 0.00128 D41 -3.13741 -0.00000 0.00000 0.00010 0.00010 -3.13731 D42 3.14033 0.00002 0.00000 0.00039 0.00038 3.14071 D43 0.00204 0.00000 0.00000 0.00008 0.00008 0.00212 D44 3.13761 0.00005 0.00000 0.00570 0.00570 -3.13988 D45 -1.04587 -0.00038 0.00000 0.00006 0.00004 -1.04583 D46 1.03700 0.00049 0.00000 0.01166 0.01168 1.04869 D47 -0.00358 -0.00001 0.00000 -0.00028 -0.00028 -0.00386 D48 2.09613 -0.00044 0.00000 -0.00592 -0.00594 2.09019 D49 -2.10418 0.00043 0.00000 0.00568 0.00570 -2.09848 D50 -1.01519 0.00003 0.00000 0.00098 0.00098 -1.01421 D51 1.08594 0.00001 0.00000 0.00065 0.00065 1.08659 D52 -3.11439 0.00000 0.00000 0.00051 0.00051 -3.11388 D53 3.10921 0.00001 0.00000 0.00078 0.00078 3.11000 D54 -1.07284 -0.00001 0.00000 0.00045 0.00045 -1.07238 D55 1.01002 -0.00002 0.00000 0.00031 0.00031 1.01033 D56 1.04718 0.00002 0.00000 0.00078 0.00078 1.04796 D57 -3.13487 -0.00000 0.00000 0.00045 0.00045 -3.13442 D58 -1.05202 -0.00001 0.00000 0.00031 0.00031 -1.05171 D59 1.00977 0.00000 0.00000 0.00003 0.00003 1.00979 D60 3.10986 0.00002 0.00000 0.00032 0.00032 3.11017 D61 -1.08593 0.00000 0.00000 0.00008 0.00008 -1.08585 D62 -3.09521 -0.00001 0.00000 0.00001 0.00001 -3.09521 D63 -0.99513 0.00000 0.00000 0.00030 0.00030 -0.99483 D64 1.09228 -0.00001 0.00000 0.00006 0.00006 1.09234 D65 -1.03334 -0.00000 0.00000 0.00006 0.00006 -1.03328 D66 1.06675 0.00001 0.00000 0.00035 0.00035 1.06710 D67 -3.12903 -0.00000 0.00000 0.00011 0.00011 -3.12892 Item Value Threshold Converged? Maximum Force 0.018076 0.000450 NO RMS Force 0.002305 0.000300 NO Maximum Displacement 0.268251 0.001800 NO RMS Displacement 0.060607 0.001200 NO Predicted change in Energy=-1.618937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000940 -0.001158 -0.014975 2 6 0 0.029149 -0.000506 1.494138 3 6 0 1.246523 0.006513 2.181691 4 6 0 1.283412 -0.006015 3.567287 5 6 0 0.097250 -0.023645 4.320157 6 6 0 -1.116748 -0.025744 3.635638 7 6 0 -1.147103 -0.013616 2.248122 8 1 0 -2.104761 -0.011498 1.739751 9 1 0 -2.040153 -0.034975 4.201463 10 6 0 0.086116 -0.035838 5.817675 11 6 0 1.394593 -0.034545 6.587762 12 1 0 1.163329 -0.046255 7.650448 13 1 0 1.999852 -0.910457 6.341593 14 1 0 1.989028 0.853187 6.358661 15 8 0 -0.969619 -0.052706 6.422972 16 1 0 2.240579 0.003022 4.067960 17 1 0 2.175205 0.028811 1.620960 18 6 0 0.384863 -1.349695 -0.669397 19 6 0 -0.607010 -2.463256 -0.319901 20 1 0 -0.684167 -2.615030 0.758355 21 1 0 -1.606934 -2.226267 -0.697612 22 1 0 -0.300539 -3.410893 -0.769504 23 6 0 0.511576 -1.183381 -2.187297 24 1 0 1.252282 -0.422525 -2.446828 25 1 0 0.813535 -2.120495 -2.661352 26 1 0 -0.443734 -0.882590 -2.628735 27 1 0 1.367769 -1.637286 -0.277472 28 1 0 -0.997655 0.284967 -0.360840 29 1 0 0.689377 0.767008 -0.382521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509377 0.000000 3 C 2.525249 1.398134 0.000000 4 C 3.804913 2.423047 1.386144 0.000000 5 C 4.336261 2.826934 2.427915 1.405028 0.000000 6 C 3.817959 2.428938 2.774897 2.401215 1.393687 7 C 2.537670 1.397223 2.394632 2.765440 2.416991 8 H 2.741013 2.148027 3.380347 3.849629 3.392271 9 H 4.684608 3.407757 3.857906 3.383652 2.140726 10 C 5.833376 4.324057 3.816899 2.549246 1.497609 11 C 6.748298 5.273576 4.408750 3.022655 2.612518 12 H 7.753187 6.260081 5.469644 4.085125 3.496838 13 H 6.725209 5.311261 4.325866 3.004675 2.914195 14 H 6.730946 5.313520 4.326112 3.004644 2.916017 15 O 6.510899 5.029281 4.785734 3.637755 2.358153 16 H 4.656862 3.393375 2.132175 1.080242 2.158280 17 H 2.721142 2.150000 1.085065 2.141190 3.406804 18 C 1.547326 2.574438 3.272685 4.534574 5.170763 19 C 2.554312 3.124192 3.974079 4.972118 5.289407 20 H 2.810647 2.808190 3.553300 4.309110 4.473514 21 H 2.828845 3.526266 4.627949 5.610079 5.738797 22 H 3.505210 4.106521 4.773010 5.736712 6.126691 23 C 2.525348 3.896780 4.587380 5.924286 6.622962 24 H 2.767184 4.147935 4.648365 6.028601 6.876430 25 H 3.486432 4.730509 5.307232 6.594525 7.324706 26 H 2.793993 4.242614 5.175682 6.491696 7.022646 27 H 2.148032 2.758542 2.960450 4.177360 5.035499 28 H 1.094843 2.139338 3.402696 4.551717 4.817240 29 H 1.095041 2.132329 2.732023 4.068344 4.805302 6 7 8 9 10 6 C 0.000000 7 C 1.387901 0.000000 8 H 2.137934 1.084230 0.000000 9 H 1.083014 2.147914 2.462672 0.000000 10 C 2.491640 3.776643 4.629255 2.670798 0.000000 11 C 3.875816 5.029228 5.979066 4.182332 1.518272 12 H 4.617128 5.875738 6.754108 4.707220 2.125924 13 H 4.221149 5.240625 6.231607 4.654918 2.168371 14 H 4.222939 5.242442 6.232264 4.655817 2.168895 15 O 2.791344 4.178804 4.819004 2.466061 1.217064 16 H 3.385170 3.845579 4.929782 4.282982 2.775739 17 H 3.859904 3.381252 4.281805 4.942904 4.688378 18 C 4.747738 3.555833 3.713892 5.597720 6.625525 19 C 4.674140 3.589871 3.535045 5.328524 6.636461 20 H 3.894905 3.033326 3.124036 4.511138 5.730819 21 H 4.884633 3.712764 3.330731 5.384271 7.079079 22 H 5.615221 4.622146 4.594286 6.255685 7.411574 23 C 6.156147 4.877757 4.862123 6.974698 8.097991 24 H 6.539581 5.288365 5.382018 7.429003 8.355326 25 H 6.911299 5.690868 5.686302 7.719531 8.761783 26 H 6.358420 5.003357 4.754102 7.065310 8.505268 27 H 4.907375 3.916569 4.332533 5.851683 6.431026 28 H 4.010307 2.630242 2.392919 4.690818 6.281045 29 H 4.476175 3.301865 3.594067 5.395037 6.280997 11 12 13 14 15 11 C 0.000000 12 H 1.087622 0.000000 13 H 1.092775 1.777560 0.000000 14 H 1.092661 1.777495 1.763759 0.000000 15 O 2.370018 2.460936 3.091944 3.094894 0.000000 16 H 2.658290 3.741272 2.462072 2.456291 3.981778 17 H 5.028170 6.114266 4.816362 4.812490 5.740721 18 C 7.444162 8.457234 7.207989 7.537880 7.336109 19 C 7.590840 8.514838 7.320001 7.895656 7.169977 20 H 6.705381 7.583719 6.425113 7.109003 6.223734 21 H 8.178599 9.061839 8.018146 8.497350 7.472165 22 H 8.270584 9.184732 7.881096 8.615987 7.965978 23 C 8.893887 9.924670 8.662068 8.908640 8.809603 24 H 9.044036 10.104676 8.833644 8.927870 9.151336 25 H 9.499207 10.524165 9.161035 9.570015 9.485796 26 H 9.436231 10.437611 9.297240 9.471248 9.104870 27 H 7.049890 8.088578 6.688784 7.115242 7.271192 28 H 7.355815 8.304234 7.438864 7.375286 6.792269 29 H 7.051572 8.087931 7.053009 6.865861 7.052583 16 17 18 19 20 16 H 0.000000 17 H 2.448009 0.000000 18 C 5.264607 3.217351 0.000000 19 C 5.783132 4.209283 1.531658 0.000000 20 H 5.134377 3.988733 2.186864 1.091615 0.000000 21 H 6.517957 4.976518 2.176334 1.094841 1.767053 22 H 6.443071 4.865716 2.174473 1.092742 1.764914 23 C 6.597367 4.328961 1.532233 2.525170 3.486587 24 H 6.603051 4.195520 2.184335 3.485020 4.339367 25 H 7.199266 4.981151 2.178480 2.760041 3.765909 26 H 7.268809 5.074388 2.178019 2.802835 3.812025 27 H 4.726012 2.651769 1.096548 2.140976 2.497872 28 H 5.493626 3.749692 2.163026 2.776150 3.124236 29 H 4.774587 2.601260 2.157652 3.481257 3.824448 21 22 23 24 25 21 H 0.000000 22 H 1.764986 0.000000 23 C 2.791928 2.762513 0.000000 24 H 3.806358 3.762315 1.093116 0.000000 25 H 3.118675 2.546640 1.092744 1.766811 0.000000 26 H 2.624451 3.141586 1.094514 1.766698 1.764709 27 H 3.061417 2.484156 2.141619 2.488993 2.494704 28 H 2.605942 3.783167 2.787430 3.148666 3.789328 29 H 3.785766 4.310980 2.663240 2.448104 3.680511 26 27 28 29 26 H 0.000000 27 H 3.062605 0.000000 28 H 2.610242 3.049137 0.000000 29 H 3.008421 2.500376 1.754683 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333270 -0.068814 -0.881013 2 6 0 -0.847804 -0.027225 -0.616663 3 6 0 -0.145859 -1.199831 -0.321626 4 6 0 1.215911 -1.170611 -0.064483 5 6 0 1.929907 0.039077 -0.095623 6 6 0 1.231888 1.207775 -0.394417 7 6 0 -0.131712 1.172065 -0.650521 8 1 0 -0.650571 2.094900 -0.884436 9 1 0 1.768576 2.147910 -0.426536 10 6 0 3.400898 0.120876 0.173310 11 6 0 4.184842 -1.137147 0.501882 12 1 0 5.223716 -0.857880 0.662111 13 1 0 3.799027 -1.620160 1.402995 14 1 0 4.129023 -1.863561 -0.312437 15 8 0 3.972431 1.194733 0.135545 16 1 0 1.729168 -2.094927 0.157170 17 1 0 -0.675108 -2.146836 -0.300554 18 6 0 -3.209154 -0.283566 0.376336 19 6 0 -3.082922 0.873874 1.371512 20 1 0 -2.050553 1.021777 1.693947 21 1 0 -3.432329 1.810564 0.925190 22 1 0 -3.687585 0.687179 2.262361 23 6 0 -4.670510 -0.502819 -0.028761 24 1 0 -4.775903 -1.356878 -0.702838 25 1 0 -5.297450 -0.687702 0.846941 26 1 0 -5.070390 0.377615 -0.541490 27 1 0 -2.855093 -1.195467 0.871812 28 1 0 -2.642586 0.860929 -1.369462 29 1 0 -2.544679 -0.877244 -1.588729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2575211 0.3327373 0.3150824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 748.7220764576 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.50D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.92D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146498/Gau-2732526.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999872 0.015983 -0.000547 -0.000597 Ang= 1.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.316303816 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0045 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 -0.000234978 -0.000006020 0.000013291 2 6 0.000090793 0.000015446 -0.000210160 3 6 -0.000445896 0.000019337 -0.000324512 4 6 -0.003516143 -0.000047459 0.003382419 5 6 0.006834195 0.000203105 -0.000665882 6 6 -0.003126630 0.000029127 -0.002630373 7 6 -0.000365676 -0.000058551 0.000550073 8 1 -0.000067694 0.000011362 -0.000310775 9 1 0.000949756 -0.000002751 0.000844452 10 6 -0.001781401 -0.000623075 0.000460207 11 6 -0.000296992 0.000154261 -0.001186316 12 1 0.000051566 -0.000000026 0.000151395 13 1 0.000107736 -0.000055400 -0.000650139 14 1 0.000173216 0.000120048 -0.000641886 15 8 -0.000130806 0.000223108 -0.000043379 16 1 0.001725845 0.000036423 0.000758924 17 1 0.000036605 -0.000013457 0.000472297 18 6 -0.000057061 -0.000025351 0.000029521 19 6 0.000026392 -0.000000919 0.000000181 20 1 -0.000014632 0.000012181 -0.000014353 21 1 -0.000001325 0.000005559 0.000008784 22 1 0.000009580 -0.000000297 -0.000008364 23 6 -0.000001456 0.000007514 0.000012778 24 1 0.000000978 0.000005850 -0.000000187 25 1 0.000000393 -0.000003725 0.000005135 26 1 -0.000001544 0.000001686 0.000004055 27 1 0.000029674 -0.000021650 -0.000008082 28 1 -0.000014395 0.000040570 -0.000039162 29 1 0.000019900 -0.000026894 0.000040062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006834195 RMS 0.001073917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004800835 RMS 0.000747794 Search for a local minimum. Step number 2 out of a maximum of 157 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= -1.39D-03 DEPred=-1.62D-03 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5395D-01 Trust test= 8.57D-01 RLast= 1.18D-01 DXMaxT set to 3.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00340 0.00348 0.00546 0.00644 Eigenvalues --- 0.00657 0.00820 0.01502 0.01719 0.02106 Eigenvalues --- 0.02148 0.02165 0.02183 0.02189 0.02196 Eigenvalues --- 0.02225 0.03455 0.03826 0.04696 0.04873 Eigenvalues --- 0.05351 0.05416 0.05437 0.05511 0.05548 Eigenvalues --- 0.07160 0.07400 0.09658 0.13054 0.14761 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 0.16140 0.16676 0.17003 0.21835 Eigenvalues --- 0.21985 0.22392 0.23046 0.24069 0.25000 Eigenvalues --- 0.25000 0.27882 0.29221 0.29273 0.29367 Eigenvalues --- 0.31033 0.31427 0.33357 0.34077 0.34240 Eigenvalues --- 0.34247 0.34247 0.34289 0.34458 0.34459 Eigenvalues --- 0.34484 0.34499 0.34500 0.34625 0.35068 Eigenvalues --- 0.35409 0.35473 0.35682 0.36259 0.42170 Eigenvalues --- 0.42966 0.45787 0.46519 0.47974 0.49190 Eigenvalues --- 0.96902 RFO step: Lambda=-2.22272136D-04 EMin= 2.30001019D-03 Quartic linear search produced a step of -0.09728. Iteration 1 RMS(Cart)= 0.01111119 RMS(Int)= 0.00007291 Iteration 2 RMS(Cart)= 0.00010822 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85231 -0.00004 -0.00002 -0.00007 -0.00010 2.85221 R2 2.92402 0.00000 -0.00001 0.00002 0.00001 2.92403 R3 2.06895 0.00004 0.00002 0.00006 0.00008 2.06904 R4 2.06933 -0.00002 -0.00001 -0.00004 -0.00005 2.06928 R5 2.64209 0.00079 0.00052 0.00072 0.00123 2.64332 R6 2.64037 0.00012 -0.00036 0.00101 0.00065 2.64102 R7 2.61943 0.00047 -0.00043 0.00147 0.00104 2.62047 R8 2.05048 -0.00021 -0.00003 -0.00050 -0.00052 2.04995 R9 2.65512 -0.00432 -0.00092 -0.00716 -0.00808 2.64704 R10 2.04136 0.00188 0.00042 0.00405 0.00447 2.04583 R11 2.63369 0.00246 0.00056 0.00383 0.00439 2.63808 R12 2.83007 -0.00189 -0.00031 -0.00470 -0.00501 2.82507 R13 2.62275 -0.00067 0.00041 -0.00184 -0.00142 2.62133 R14 2.04660 -0.00037 -0.00008 -0.00080 -0.00088 2.04572 R15 2.04890 0.00021 0.00003 0.00048 0.00051 2.04940 R16 2.86912 -0.00115 -0.00031 -0.00287 -0.00317 2.86594 R17 2.29992 0.00009 -0.00009 0.00023 0.00014 2.30006 R18 2.05531 0.00014 0.00004 0.00029 0.00033 2.05564 R19 2.06505 0.00025 0.00006 0.00056 0.00062 2.06566 R20 2.06483 0.00033 0.00007 0.00073 0.00080 2.06564 R21 2.89441 -0.00003 -0.00001 -0.00007 -0.00008 2.89433 R22 2.89550 -0.00002 -0.00001 -0.00005 -0.00006 2.89544 R23 2.07218 0.00003 -0.00002 0.00011 0.00009 2.07227 R24 2.06285 -0.00001 0.00000 -0.00004 -0.00004 2.06281 R25 2.06895 -0.00000 0.00002 -0.00003 -0.00002 2.06894 R26 2.06498 0.00001 -0.00000 0.00002 0.00002 2.06500 R27 2.06569 0.00000 -0.00001 0.00002 0.00002 2.06571 R28 2.06499 0.00000 -0.00000 0.00001 0.00000 2.06499 R29 2.06833 0.00000 0.00001 -0.00002 -0.00001 2.06832 A1 2.00270 -0.00001 -0.00003 0.00000 -0.00003 2.00267 A2 1.91005 0.00003 0.00016 0.00020 0.00035 1.91040 A3 1.90026 -0.00003 -0.00013 -0.00026 -0.00040 1.89986 A4 1.89702 -0.00001 0.00005 0.00006 0.00011 1.89712 A5 1.88959 0.00002 -0.00005 0.00002 -0.00004 1.88956 A6 1.85882 -0.00000 0.00002 -0.00001 0.00000 1.85882 A7 2.10360 0.00023 0.00002 0.00058 0.00060 2.10420 A8 2.12210 -0.00032 -0.00013 -0.00116 -0.00129 2.12081 A9 2.05747 0.00008 0.00011 0.00058 0.00069 2.05816 A10 2.11145 0.00061 0.00036 0.00179 0.00215 2.11360 A11 2.08426 0.00013 -0.00002 0.00129 0.00127 2.08553 A12 2.08745 -0.00074 -0.00034 -0.00309 -0.00342 2.08403 A13 2.10979 -0.00088 -0.00039 -0.00347 -0.00386 2.10594 A14 2.07922 0.00031 0.00319 -0.00382 -0.00064 2.07858 A15 2.09416 0.00057 -0.00280 0.00729 0.00450 2.09865 A16 2.06260 0.00135 0.00045 0.00388 0.00434 2.06694 A17 2.14383 -0.00154 -0.00694 0.00603 -0.00091 2.14293 A18 2.07675 0.00019 0.00649 -0.00992 -0.00343 2.07331 A19 2.10605 -0.00023 -0.00006 -0.00048 -0.00054 2.10551 A20 2.07842 -0.00113 0.00225 -0.01036 -0.00810 2.07032 A21 2.09871 0.00136 -0.00219 0.01084 0.00865 2.10736 A22 2.11899 -0.00094 -0.00047 -0.00232 -0.00279 2.11621 A23 2.08350 0.00022 0.00010 -0.00003 0.00007 2.08357 A24 2.08069 0.00072 0.00037 0.00234 0.00271 2.08340 A25 2.09528 -0.00480 -0.00184 -0.01423 -0.01616 2.07912 A26 2.09887 0.00228 0.00081 0.00692 0.00765 2.10653 A27 2.08902 0.00252 0.00103 0.00742 0.00837 2.09739 A28 1.88843 0.00049 0.00083 0.00310 0.00394 1.89237 A29 1.94163 -0.00057 -0.00052 -0.00326 -0.00379 1.93784 A30 1.94249 -0.00051 -0.00054 -0.00283 -0.00338 1.93911 A31 1.90630 0.00031 0.00027 0.00293 0.00320 1.90951 A32 1.90635 0.00030 0.00031 0.00285 0.00316 1.90951 A33 1.87828 0.00000 -0.00034 -0.00260 -0.00296 1.87532 A34 1.95675 0.00002 0.00002 0.00008 0.00009 1.95684 A35 1.92293 -0.00002 -0.00002 -0.00014 -0.00016 1.92277 A36 1.87530 0.00001 0.00001 0.00017 0.00018 1.87548 A37 1.93747 0.00000 -0.00000 -0.00004 -0.00005 1.93743 A38 1.88413 -0.00001 -0.00000 0.00003 0.00003 1.88416 A39 1.88432 0.00000 0.00000 -0.00010 -0.00009 1.88423 A40 1.95222 0.00001 -0.00004 0.00010 0.00006 1.95228 A41 1.93408 -0.00000 0.00000 -0.00004 -0.00004 1.93404 A42 1.93369 -0.00001 -0.00000 -0.00004 -0.00004 1.93365 A43 1.88211 -0.00001 0.00005 -0.00018 -0.00013 1.88198 A44 1.88143 0.00001 -0.00001 0.00012 0.00011 1.88153 A45 1.87750 0.00001 0.00001 0.00004 0.00005 1.87755 A46 1.94635 0.00000 -0.00002 0.00004 0.00002 1.94637 A47 1.93856 -0.00001 -0.00000 -0.00003 -0.00003 1.93852 A48 1.93606 -0.00001 0.00001 -0.00005 -0.00004 1.93602 A49 1.88249 0.00000 -0.00001 0.00005 0.00004 1.88253 A50 1.88009 0.00000 0.00001 -0.00001 -0.00000 1.88009 A51 1.87748 0.00001 0.00001 0.00001 0.00003 1.87750 D1 1.29063 0.00002 -0.00045 0.00328 0.00283 1.29347 D2 -1.84525 0.00002 -0.00045 0.00319 0.00274 -1.84252 D3 -2.85505 0.00003 -0.00029 0.00352 0.00322 -2.85183 D4 0.29225 0.00003 -0.00029 0.00342 0.00313 0.29538 D5 -0.82975 0.00003 -0.00026 0.00346 0.00320 -0.82655 D6 2.31755 0.00003 -0.00026 0.00336 0.00310 2.32065 D7 1.11109 0.00003 0.00020 0.00084 0.00103 1.11212 D8 -3.00500 0.00002 0.00019 0.00074 0.00092 -3.00408 D9 -0.95632 0.00002 0.00019 0.00065 0.00083 -0.95549 D10 -1.03344 -0.00000 -0.00002 0.00053 0.00051 -1.03293 D11 1.13366 -0.00001 -0.00003 0.00043 0.00040 1.13406 D12 -3.10085 -0.00001 -0.00003 0.00034 0.00031 -3.10054 D13 -3.04590 -0.00001 -0.00004 0.00051 0.00047 -3.04543 D14 -0.87881 -0.00001 -0.00005 0.00041 0.00036 -0.87844 D15 1.16987 -0.00002 -0.00005 0.00032 0.00027 1.17014 D16 -3.13050 -0.00000 0.00002 -0.00017 -0.00015 -3.13065 D17 0.01830 0.00000 -0.00000 -0.00001 -0.00001 0.01830 D18 0.00560 -0.00000 0.00002 -0.00008 -0.00006 0.00553 D19 -3.12879 0.00000 -0.00000 0.00008 0.00008 -3.12871 D20 3.13081 0.00000 0.00000 -0.00006 -0.00006 3.13075 D21 -0.01380 -0.00000 -0.00002 -0.00012 -0.00014 -0.01394 D22 -0.00522 -0.00000 0.00000 -0.00016 -0.00015 -0.00538 D23 3.13335 -0.00000 -0.00003 -0.00021 -0.00024 3.13312 D24 -0.00207 0.00001 0.00000 0.00052 0.00052 -0.00155 D25 -3.13826 0.00001 0.00001 0.00038 0.00039 -3.13787 D26 3.13231 0.00001 0.00002 0.00037 0.00039 3.13270 D27 -0.00389 0.00001 0.00003 0.00023 0.00026 -0.00362 D28 -0.00199 -0.00002 -0.00004 -0.00068 -0.00072 -0.00271 D29 -3.14016 -0.00001 0.00004 -0.00037 -0.00033 -3.14049 D30 3.13416 -0.00001 -0.00003 -0.00058 -0.00061 3.13355 D31 -0.00401 -0.00001 0.00005 -0.00027 -0.00022 -0.00423 D32 0.00238 0.00001 0.00006 0.00043 0.00049 0.00286 D33 -3.13708 0.00001 0.00006 0.00025 0.00031 -3.13677 D34 3.14068 0.00000 -0.00005 0.00016 0.00012 3.14080 D35 0.00123 -0.00000 -0.00004 -0.00002 -0.00006 0.00117 D36 -0.00399 0.00009 0.00000 0.01168 0.01168 0.00769 D37 -3.13998 -0.00009 -0.00058 -0.01204 -0.01262 3.13059 D38 3.14105 0.00009 0.00009 0.01196 0.01205 -3.13008 D39 0.00506 -0.00008 -0.00049 -0.01176 -0.01225 -0.00718 D40 0.00128 0.00000 -0.00004 -0.00001 -0.00005 0.00123 D41 -3.13731 0.00000 -0.00001 0.00005 0.00004 -3.13727 D42 3.14071 0.00000 -0.00004 0.00015 0.00012 3.14082 D43 0.00212 0.00001 -0.00001 0.00021 0.00020 0.00233 D44 -3.13988 -0.00008 -0.00055 -0.01209 -0.01264 3.13067 D45 -1.04583 0.00027 -0.00000 -0.00847 -0.00848 -1.05431 D46 1.04869 -0.00045 -0.00114 -0.01588 -0.01701 1.03168 D47 -0.00386 0.00009 0.00003 0.01150 0.01153 0.00767 D48 2.09019 0.00044 0.00058 0.01512 0.01569 2.10588 D49 -2.09848 -0.00028 -0.00055 0.00771 0.00716 -2.09131 D50 -1.01421 -0.00001 -0.00010 0.00013 0.00004 -1.01418 D51 1.08659 -0.00001 -0.00006 -0.00005 -0.00011 1.08648 D52 -3.11388 -0.00001 -0.00005 -0.00005 -0.00010 -3.11398 D53 3.11000 0.00001 -0.00008 0.00029 0.00021 3.11021 D54 -1.07238 0.00000 -0.00004 0.00010 0.00006 -1.07233 D55 1.01033 0.00000 -0.00003 0.00010 0.00007 1.01040 D56 1.04796 0.00001 -0.00008 0.00041 0.00033 1.04829 D57 -3.13442 0.00001 -0.00004 0.00022 0.00018 -3.13424 D58 -1.05171 0.00001 -0.00003 0.00022 0.00019 -1.05152 D59 1.00979 -0.00000 -0.00000 -0.00015 -0.00016 1.00964 D60 3.11017 -0.00000 -0.00003 -0.00008 -0.00012 3.11006 D61 -1.08585 -0.00000 -0.00001 -0.00013 -0.00013 -1.08598 D62 -3.09521 0.00000 -0.00000 -0.00018 -0.00019 -3.09539 D63 -0.99483 0.00000 -0.00003 -0.00012 -0.00015 -0.99497 D64 1.09234 0.00000 -0.00001 -0.00016 -0.00016 1.09218 D65 -1.03328 -0.00000 -0.00001 -0.00023 -0.00023 -1.03352 D66 1.06710 -0.00000 -0.00003 -0.00016 -0.00019 1.06690 D67 -3.12892 -0.00000 -0.00001 -0.00020 -0.00021 -3.12913 Item Value Threshold Converged? Maximum Force 0.004801 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.075182 0.001800 NO RMS Displacement 0.011162 0.001200 NO Predicted change in Energy=-1.269747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003435 -0.001120 -0.009782 2 6 0 0.028545 -0.002922 1.499335 3 6 0 1.244659 0.003230 2.190444 4 6 0 1.280877 -0.011343 3.576590 5 6 0 0.095076 -0.030813 4.321982 6 6 0 -1.120939 -0.031846 3.636305 7 6 0 -1.150509 -0.017402 2.249547 8 1 0 -2.106738 -0.014419 1.737930 9 1 0 -2.039338 -0.042289 4.209318 10 6 0 0.078814 -0.045676 5.816780 11 6 0 1.395330 -0.029405 6.569489 12 1 0 1.181610 -0.032355 7.636080 13 1 0 2.001717 -0.903472 6.318150 14 1 0 1.981006 0.858861 6.318876 15 8 0 -0.974495 -0.050938 6.426649 16 1 0 2.240205 -0.002497 4.078241 17 1 0 2.175289 0.026613 1.633537 18 6 0 0.385171 -1.349652 -0.665505 19 6 0 -0.611033 -2.460854 -0.321046 20 1 0 -0.691933 -2.614405 0.756662 21 1 0 -1.609117 -2.220089 -0.701206 22 1 0 -0.306065 -3.408535 -0.771604 23 6 0 0.516679 -1.180802 -2.182686 24 1 0 1.260283 -0.421560 -2.438668 25 1 0 0.817287 -2.117894 -2.657649 26 1 0 -0.436521 -0.876430 -2.626216 27 1 0 1.366160 -1.641032 -0.271447 28 1 0 -0.993503 0.288532 -0.357621 29 1 0 0.695005 0.765644 -0.374286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509327 0.000000 3 C 2.526193 1.398786 0.000000 4 C 3.807102 2.425571 1.386696 0.000000 5 C 4.332834 2.823569 2.422014 1.400754 0.000000 6 C 3.815640 2.426683 2.772687 2.402645 1.396011 7 C 2.537009 1.397568 2.395986 2.769967 2.417985 8 H 2.739982 2.148603 3.381855 3.854428 3.394934 9 H 4.687794 3.409061 3.855199 3.380107 2.137416 10 C 5.827219 4.317949 3.809448 2.542554 1.494960 11 C 6.724952 5.251216 4.381758 2.995141 2.596527 12 H 7.736166 6.244202 5.446116 4.060757 3.487664 13 H 6.697021 5.284447 4.293390 2.971810 2.895083 14 H 6.685975 5.270934 4.279983 2.961008 2.887185 15 O 6.510489 5.028600 4.782573 3.634708 2.360934 16 H 4.659943 3.397380 2.134225 1.082609 2.159118 17 H 2.723639 2.151137 1.084788 2.139362 3.399753 18 C 1.547332 2.574374 3.274975 4.537481 5.167061 19 C 2.554358 3.124784 3.977799 4.977047 5.287854 20 H 2.810734 2.809003 3.557827 4.315079 4.472789 21 H 2.828819 3.527060 4.631288 5.615173 5.738434 22 H 3.505230 4.106985 4.776883 5.741610 6.124911 23 C 2.525190 3.896532 4.588699 5.926289 6.618983 24 H 2.766934 4.147325 4.648588 6.029265 6.871447 25 H 3.486300 4.730300 5.309032 6.596833 7.320706 26 H 2.793825 4.242579 5.176909 6.494047 7.019624 27 H 2.148208 2.758312 2.962983 4.179778 5.030710 28 H 1.094886 2.139582 3.403440 4.554201 4.815150 29 H 1.095016 2.131975 2.731526 4.068953 4.800957 6 7 8 9 10 6 C 0.000000 7 C 1.387148 0.000000 8 H 2.139143 1.084498 0.000000 9 H 1.082548 2.152055 2.472464 0.000000 10 C 2.488789 3.773220 4.627595 2.659044 0.000000 11 C 3.864607 5.014314 5.967301 4.167435 1.516592 12 H 4.615185 5.869731 6.752905 4.702903 2.127484 13 H 4.207494 5.222565 6.216771 4.638851 2.164426 14 H 4.196619 5.208998 6.201398 4.628765 2.165322 15 O 2.794250 4.180943 4.823629 2.459780 1.217140 16 H 3.390200 3.852439 4.936913 4.281734 2.774165 17 H 3.857410 3.382652 4.283496 4.939886 4.679739 18 C 4.744529 3.553975 3.710655 5.599227 6.619232 19 C 4.671264 3.587400 3.530093 5.330451 6.631884 20 H 3.891786 3.030416 3.118411 4.511332 5.726885 21 H 4.882697 3.710674 3.325958 5.388985 7.075403 22 H 5.612103 4.619547 4.589139 6.256630 7.407007 23 C 6.153255 4.876239 4.859423 6.977618 8.091458 24 H 6.536619 5.287213 5.380201 7.431491 8.348029 25 H 6.908123 5.689012 5.682925 7.721637 8.755305 26 H 6.356172 5.002077 4.751679 7.070314 8.499406 27 H 4.903637 3.914742 4.329490 5.850696 6.424089 28 H 4.008781 2.629747 2.392155 4.696823 6.275730 29 H 4.474201 3.302057 3.594401 5.398038 6.274331 11 12 13 14 15 11 C 0.000000 12 H 1.087796 0.000000 13 H 1.093101 1.779988 0.000000 14 H 1.093087 1.779979 1.762455 0.000000 15 O 2.374224 2.472217 3.097810 3.094243 0.000000 16 H 2.630752 3.712106 2.426072 2.414450 3.981415 17 H 4.997509 6.084521 4.779204 4.762645 5.735946 18 C 7.423518 8.443098 7.182182 7.497053 7.337166 19 C 7.577395 8.510407 7.302796 7.863062 7.174342 20 H 6.695361 7.583108 6.411957 7.081412 6.228961 21 H 8.166322 9.060059 8.002685 8.464660 7.477585 22 H 8.258626 9.181552 7.865482 8.585817 7.970890 23 C 8.871207 9.908039 8.634030 8.864595 8.810269 24 H 9.017701 10.082570 8.801354 8.879949 9.150161 25 H 9.478185 10.509189 9.134696 9.528552 9.487215 26 H 9.414570 10.423317 9.270784 9.427107 9.106329 27 H 7.028271 8.071609 6.661135 7.075299 7.271282 28 H 7.334334 8.290557 7.413375 7.331343 6.792784 29 H 7.024142 8.064710 7.020124 6.816224 7.050302 16 17 18 19 20 16 H 0.000000 17 H 2.445739 0.000000 18 C 5.268691 3.222456 0.000000 19 C 5.790233 4.215623 1.531615 0.000000 20 H 5.143187 3.995603 2.186850 1.091594 0.000000 21 H 6.525190 4.982010 2.176263 1.094833 1.766944 22 H 6.450238 4.872582 2.174410 1.092752 1.764974 23 C 6.599860 4.332712 1.532202 2.525069 3.486506 24 H 6.603481 4.197731 2.184327 3.484949 4.339338 25 H 7.202208 4.985715 2.178429 2.759970 3.765871 26 H 7.271751 5.077650 2.177959 2.802617 3.811779 27 H 4.729538 2.657949 1.096596 2.140995 2.498041 28 H 5.497129 3.751606 2.163142 2.776102 3.124038 29 H 4.775215 2.601684 2.157610 3.481215 3.824574 21 22 23 24 25 21 H 0.000000 22 H 1.765022 0.000000 23 C 2.791757 2.762400 0.000000 24 H 3.806171 3.762256 1.093125 0.000000 25 H 3.118581 2.546535 1.092747 1.766847 0.000000 26 H 2.624131 3.141363 1.094510 1.766699 1.764725 27 H 3.061417 2.484061 2.141557 2.489010 2.494518 28 H 2.605804 3.783154 2.787554 3.148736 3.789456 29 H 3.785559 4.310889 2.662849 2.447583 3.680148 26 27 28 29 26 H 0.000000 27 H 3.062550 0.000000 28 H 2.610343 3.049369 0.000000 29 H 3.007980 2.500622 1.754700 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329038 -0.072157 -0.881458 2 6 0 -0.844088 -0.027816 -0.614954 3 6 0 -0.139704 -1.198963 -0.316855 4 6 0 1.222200 -1.169348 -0.057499 5 6 0 1.929373 0.039364 -0.089652 6 6 0 1.231245 1.209912 -0.391778 7 6 0 -0.131156 1.173719 -0.650106 8 1 0 -0.652333 2.094900 -0.886612 9 1 0 1.775552 2.145183 -0.421934 10 6 0 3.397119 0.125843 0.180808 11 6 0 4.165835 -1.143189 0.494949 12 1 0 5.210608 -0.882864 0.649804 13 1 0 3.774765 -1.626279 1.394148 14 1 0 4.088429 -1.863117 -0.323923 15 8 0 3.976021 1.195362 0.131505 16 1 0 1.735733 -2.095774 0.166243 17 1 0 -0.665629 -2.147474 -0.294651 18 6 0 -3.206642 -0.282420 0.375457 19 6 0 -3.084415 0.880041 1.365199 20 1 0 -2.052934 1.031608 1.688697 21 1 0 -3.434779 1.813864 0.913668 22 1 0 -3.690361 0.696476 2.255840 23 6 0 -4.666821 -0.506295 -0.031237 24 1 0 -4.769421 -1.363696 -0.701505 25 1 0 -5.294980 -0.688211 0.844216 26 1 0 -5.067363 0.370992 -0.548814 27 1 0 -2.851931 -1.191323 0.876053 28 1 0 -2.638888 0.854870 -1.374804 29 1 0 -2.538071 -0.884189 -1.585708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2570124 0.3335489 0.3156120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.1455000389 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.49D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.84D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146498/Gau-2732526.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000687 0.000205 0.000137 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.316431380 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0045 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 -0.000002095 0.000012749 0.000007225 2 6 0.000667526 0.000010846 0.000065134 3 6 -0.000485826 0.000091419 -0.000743812 4 6 -0.000861695 -0.000127192 0.001434389 5 6 0.001970239 -0.000679963 -0.000293550 6 6 -0.001124274 -0.000057937 -0.001673828 7 6 -0.000440154 -0.000008220 0.000689242 8 1 0.000064227 0.000015223 -0.000141291 9 1 0.000244852 -0.000006083 0.000322134 10 6 -0.000650147 0.002565928 0.000636539 11 6 -0.000136581 -0.000843076 0.000141528 12 1 0.000291229 -0.000029611 0.000088661 13 1 0.000102295 0.000003863 -0.000020086 14 1 -0.000212186 -0.000004578 -0.000177439 15 8 0.000476531 -0.000902621 -0.000279810 16 1 0.000077835 -0.000025115 -0.000094298 17 1 0.000026913 0.000007314 0.000046160 18 6 -0.000025216 -0.000020556 0.000003420 19 6 0.000013749 -0.000003720 -0.000003276 20 1 -0.000000550 -0.000001719 0.000000550 21 1 -0.000006751 0.000000698 -0.000004589 22 1 0.000000641 0.000003165 0.000003461 23 6 -0.000002947 0.000000435 -0.000009370 24 1 -0.000001731 -0.000002820 0.000002684 25 1 -0.000001265 -0.000000277 -0.000001166 26 1 -0.000002928 0.000001641 -0.000004208 27 1 -0.000003066 0.000009831 0.000005027 28 1 0.000007846 0.000020647 0.000007120 29 1 0.000013529 -0.000030270 -0.000006553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565928 RMS 0.000513099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245526 RMS 0.000222341 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.28D-04 DEPred=-1.27D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 5.9528D-01 1.4865D-01 Trust test= 1.00D+00 RLast= 4.95D-02 DXMaxT set to 3.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00340 0.00348 0.00546 0.00640 Eigenvalues --- 0.00819 0.00946 0.01503 0.01720 0.02107 Eigenvalues --- 0.02149 0.02166 0.02183 0.02189 0.02196 Eigenvalues --- 0.02225 0.03455 0.03826 0.04695 0.04874 Eigenvalues --- 0.05351 0.05416 0.05437 0.05511 0.05549 Eigenvalues --- 0.06943 0.07382 0.09658 0.12617 0.13055 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16085 0.16234 0.16674 0.17003 0.21537 Eigenvalues --- 0.21985 0.22739 0.23019 0.24069 0.24997 Eigenvalues --- 0.25000 0.27882 0.27964 0.29222 0.29275 Eigenvalues --- 0.30851 0.31427 0.33719 0.34077 0.34240 Eigenvalues --- 0.34247 0.34247 0.34290 0.34453 0.34459 Eigenvalues --- 0.34499 0.34500 0.34515 0.34625 0.35066 Eigenvalues --- 0.35409 0.35472 0.35681 0.36152 0.41843 Eigenvalues --- 0.42427 0.44316 0.45841 0.47095 0.48089 Eigenvalues --- 0.97127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.01954452D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.62982 1.62982 Iteration 1 RMS(Cart)= 0.01690582 RMS(Int)= 0.00032765 Iteration 2 RMS(Cart)= 0.00050926 RMS(Int)= 0.00012900 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00012900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85221 -0.00000 0.00016 -0.00022 -0.00007 2.85215 R2 2.92403 0.00001 -0.00002 0.00006 0.00004 2.92407 R3 2.06904 -0.00000 -0.00013 0.00018 0.00005 2.06908 R4 2.06928 -0.00001 0.00008 -0.00015 -0.00007 2.06921 R5 2.64332 -0.00036 -0.00201 0.00193 -0.00008 2.64324 R6 2.64102 0.00031 -0.00106 0.00252 0.00146 2.64248 R7 2.62047 0.00057 -0.00170 0.00399 0.00229 2.62276 R8 2.04995 -0.00000 0.00086 -0.00129 -0.00043 2.04952 R9 2.64704 -0.00118 0.01317 -0.02207 -0.00891 2.63813 R10 2.04583 0.00002 -0.00729 0.01093 0.00364 2.04947 R11 2.63808 0.00125 -0.00716 0.01325 0.00609 2.64417 R12 2.82507 0.00038 0.00816 -0.01111 -0.00296 2.82211 R13 2.62133 -0.00048 0.00232 -0.00477 -0.00245 2.61888 R14 2.04572 -0.00004 0.00143 -0.00224 -0.00081 2.04491 R15 2.04940 0.00001 -0.00082 0.00127 0.00045 2.04985 R16 2.86594 0.00005 0.00517 -0.00756 -0.00238 2.86356 R17 2.30006 -0.00055 -0.00023 -0.00014 -0.00038 2.29968 R18 2.05564 0.00003 -0.00054 0.00088 0.00034 2.05598 R19 2.06566 0.00006 -0.00100 0.00166 0.00066 2.06632 R20 2.06564 -0.00008 -0.00131 0.00174 0.00043 2.06606 R21 2.89433 -0.00000 0.00013 -0.00022 -0.00008 2.89425 R22 2.89544 0.00001 0.00010 -0.00010 -0.00001 2.89543 R23 2.07227 -0.00000 -0.00015 0.00022 0.00008 2.07234 R24 2.06281 0.00000 0.00007 -0.00010 -0.00003 2.06278 R25 2.06894 0.00001 0.00002 -0.00003 -0.00000 2.06893 R26 2.06500 -0.00000 -0.00003 0.00004 0.00001 2.06501 R27 2.06571 -0.00000 -0.00003 0.00004 0.00001 2.06572 R28 2.06499 0.00000 -0.00001 0.00001 0.00001 2.06500 R29 2.06832 0.00000 0.00001 -0.00001 0.00000 2.06832 A1 2.00267 0.00001 0.00005 -0.00003 0.00002 2.00269 A2 1.91040 -0.00001 -0.00057 0.00065 0.00008 1.91048 A3 1.89986 0.00001 0.00065 -0.00075 -0.00010 1.89976 A4 1.89712 0.00000 -0.00017 0.00021 0.00003 1.89715 A5 1.88956 -0.00001 0.00006 -0.00010 -0.00004 1.88952 A6 1.85882 0.00000 -0.00001 0.00002 0.00002 1.85884 A7 2.10420 0.00001 -0.00097 0.00151 0.00054 2.10474 A8 2.12081 -0.00007 0.00210 -0.00339 -0.00129 2.11953 A9 2.05816 0.00006 -0.00113 0.00187 0.00074 2.05890 A10 2.11360 0.00016 -0.00351 0.00571 0.00220 2.11581 A11 2.08553 -0.00003 -0.00207 0.00321 0.00114 2.08667 A12 2.08403 -0.00013 0.00558 -0.00893 -0.00335 2.08068 A13 2.10594 -0.00007 0.00628 -0.00975 -0.00346 2.10248 A14 2.07858 -0.00009 0.00104 -0.00421 -0.00317 2.07541 A15 2.09865 0.00016 -0.00733 0.01396 0.00663 2.10528 A16 2.06694 -0.00001 -0.00707 0.01050 0.00343 2.07037 A17 2.14293 -0.00026 0.00148 0.00124 0.00272 2.14564 A18 2.07331 0.00026 0.00559 -0.01174 -0.00615 2.06717 A19 2.10551 0.00007 0.00088 -0.00085 0.00003 2.10554 A20 2.07032 -0.00045 0.01321 -0.02439 -0.01118 2.05914 A21 2.10736 0.00038 -0.01409 0.02524 0.01115 2.11851 A22 2.11621 -0.00022 0.00454 -0.00748 -0.00294 2.11327 A23 2.08357 -0.00005 -0.00012 -0.00043 -0.00055 2.08303 A24 2.08340 0.00027 -0.00442 0.00791 0.00349 2.08689 A25 2.07912 -0.00056 0.02634 -0.04089 -0.01545 2.06367 A26 2.10653 0.00028 -0.01247 0.01997 0.00660 2.11313 A27 2.09739 0.00029 -0.01364 0.02165 0.00710 2.10449 A28 1.89237 0.00054 -0.00642 0.01305 0.00663 1.89900 A29 1.93784 0.00008 0.00618 -0.00873 -0.00255 1.93530 A30 1.93911 -0.00051 0.00551 -0.01166 -0.00614 1.93297 A31 1.90951 -0.00017 -0.00522 0.00762 0.00239 1.91190 A32 1.90951 -0.00000 -0.00515 0.00779 0.00264 1.91215 A33 1.87532 0.00006 0.00482 -0.00778 -0.00295 1.87238 A34 1.95684 0.00001 -0.00015 0.00031 0.00016 1.95700 A35 1.92277 -0.00000 0.00025 -0.00038 -0.00012 1.92265 A36 1.87548 -0.00001 -0.00029 0.00032 0.00003 1.87550 A37 1.93743 -0.00001 0.00008 -0.00014 -0.00006 1.93737 A38 1.88416 -0.00000 -0.00005 0.00007 0.00002 1.88418 A39 1.88423 0.00001 0.00015 -0.00018 -0.00003 1.88420 A40 1.95228 0.00000 -0.00009 0.00019 0.00009 1.95237 A41 1.93404 0.00000 0.00006 -0.00008 -0.00002 1.93402 A42 1.93365 -0.00000 0.00007 -0.00013 -0.00006 1.93359 A43 1.88198 0.00000 0.00021 -0.00034 -0.00013 1.88185 A44 1.88153 -0.00000 -0.00017 0.00025 0.00008 1.88161 A45 1.87755 0.00000 -0.00008 0.00012 0.00004 1.87759 A46 1.94637 -0.00000 -0.00003 0.00003 0.00000 1.94637 A47 1.93852 0.00000 0.00006 -0.00008 -0.00002 1.93851 A48 1.93602 0.00000 0.00007 -0.00009 -0.00002 1.93600 A49 1.88253 0.00000 -0.00007 0.00011 0.00004 1.88257 A50 1.88009 -0.00000 0.00001 -0.00002 -0.00001 1.88008 A51 1.87750 -0.00000 -0.00004 0.00005 0.00001 1.87751 D1 1.29347 0.00002 -0.00462 0.01044 0.00582 1.29928 D2 -1.84252 0.00003 -0.00446 0.01056 0.00610 -1.83641 D3 -2.85183 0.00002 -0.00525 0.01118 0.00593 -2.84590 D4 0.29538 0.00002 -0.00510 0.01131 0.00622 0.30159 D5 -0.82655 0.00002 -0.00522 0.01115 0.00593 -0.82062 D6 2.32065 0.00003 -0.00506 0.01128 0.00622 2.32687 D7 1.11212 -0.00001 -0.00168 0.00127 -0.00041 1.11171 D8 -3.00408 -0.00001 -0.00150 0.00104 -0.00046 -3.00454 D9 -0.95549 -0.00001 -0.00135 0.00081 -0.00054 -0.95604 D10 -1.03293 0.00000 -0.00084 0.00029 -0.00055 -1.03347 D11 1.13406 -0.00000 -0.00066 0.00006 -0.00060 1.13346 D12 -3.10054 0.00000 -0.00051 -0.00017 -0.00068 -3.10122 D13 -3.04543 0.00000 -0.00077 0.00021 -0.00056 -3.04599 D14 -0.87844 -0.00000 -0.00059 -0.00002 -0.00061 -0.87906 D15 1.17014 0.00000 -0.00044 -0.00025 -0.00069 1.16945 D16 -3.13065 0.00001 0.00025 0.00003 0.00027 -3.13037 D17 0.01830 0.00000 0.00001 0.00012 0.00014 0.01843 D18 0.00553 0.00000 0.00011 -0.00011 -0.00001 0.00552 D19 -3.12871 -0.00000 -0.00013 -0.00002 -0.00015 -3.12885 D20 3.13075 -0.00000 0.00010 -0.00041 -0.00032 3.13043 D21 -0.01394 -0.00001 0.00023 -0.00074 -0.00052 -0.01446 D22 -0.00538 0.00000 0.00025 -0.00029 -0.00004 -0.00542 D23 3.13312 -0.00000 0.00039 -0.00062 -0.00024 3.13288 D24 -0.00155 -0.00002 -0.00084 0.00021 -0.00064 -0.00218 D25 -3.13787 -0.00000 -0.00064 0.00083 0.00019 -3.13768 D26 3.13270 -0.00002 -0.00064 0.00016 -0.00048 3.13222 D27 -0.00362 0.00000 -0.00043 0.00078 0.00034 -0.00328 D28 -0.00271 0.00004 0.00117 0.00015 0.00131 -0.00139 D29 -3.14049 0.00005 0.00054 0.00137 0.00191 -3.13858 D30 3.13355 0.00002 0.00099 -0.00054 0.00045 3.13400 D31 -0.00423 0.00003 0.00036 0.00069 0.00104 -0.00319 D32 0.00286 -0.00004 -0.00080 -0.00058 -0.00138 0.00149 D33 -3.13677 -0.00001 -0.00050 0.00022 -0.00029 -3.13706 D34 3.14080 -0.00004 -0.00020 -0.00172 -0.00192 3.13888 D35 0.00117 -0.00002 0.00010 -0.00093 -0.00084 0.00033 D36 0.00769 -0.00032 -0.01904 -0.01962 -0.03863 -0.03094 D37 3.13059 0.00039 0.02057 0.02544 0.04599 -3.10660 D38 -3.13008 -0.00032 -0.01965 -0.01844 -0.03806 3.11504 D39 -0.00718 0.00039 0.01996 0.02663 0.04657 0.03938 D40 0.00123 0.00002 0.00008 0.00068 0.00076 0.00199 D41 -3.13727 0.00002 -0.00006 0.00103 0.00096 -3.13631 D42 3.14082 -0.00001 -0.00019 -0.00019 -0.00039 3.14043 D43 0.00233 -0.00001 -0.00033 0.00016 -0.00018 0.00214 D44 3.13067 0.00032 0.02060 0.02344 0.04403 -3.10849 D45 -1.05431 0.00050 0.01382 0.03584 0.04967 -1.00465 D46 1.03168 0.00029 0.02772 0.01258 0.04030 1.07198 D47 0.00767 -0.00039 -0.01879 -0.02137 -0.04016 -0.03249 D48 2.10588 -0.00020 -0.02557 -0.00897 -0.03452 2.07135 D49 -2.09131 -0.00042 -0.01167 -0.03223 -0.04389 -2.13521 D50 -1.01418 0.00000 -0.00006 0.00041 0.00034 -1.01383 D51 1.08648 0.00000 0.00019 0.00004 0.00023 1.08670 D52 -3.11398 0.00000 0.00017 0.00006 0.00022 -3.11376 D53 3.11021 0.00000 -0.00035 0.00077 0.00043 3.11064 D54 -1.07233 0.00000 -0.00009 0.00041 0.00031 -1.07201 D55 1.01040 0.00000 -0.00011 0.00042 0.00031 1.01071 D56 1.04829 -0.00000 -0.00054 0.00103 0.00048 1.04877 D57 -3.13424 -0.00000 -0.00029 0.00066 0.00037 -3.13387 D58 -1.05152 -0.00000 -0.00031 0.00067 0.00036 -1.05116 D59 1.00964 -0.00001 0.00025 -0.00032 -0.00007 1.00957 D60 3.11006 -0.00001 0.00019 -0.00022 -0.00003 3.11003 D61 -1.08598 -0.00001 0.00022 -0.00026 -0.00005 -1.08603 D62 -3.09539 0.00000 0.00030 -0.00029 0.00001 -3.09538 D63 -0.99497 0.00000 0.00024 -0.00019 0.00005 -0.99492 D64 1.09218 0.00000 0.00027 -0.00023 0.00003 1.09221 D65 -1.03352 0.00000 0.00038 -0.00040 -0.00002 -1.03354 D66 1.06690 0.00000 0.00031 -0.00029 0.00002 1.06693 D67 -3.12913 0.00000 0.00034 -0.00034 0.00000 -3.12913 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.109707 0.001800 NO RMS Displacement 0.017201 0.001200 NO Predicted change in Energy=-1.028755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005114 -0.000151 -0.008781 2 6 0 0.028052 0.003923 1.500331 3 6 0 1.242709 0.018582 2.193781 4 6 0 1.279336 0.009177 3.581173 5 6 0 0.095224 -0.012683 4.320314 6 6 0 -1.123695 -0.023127 3.633303 7 6 0 -1.153608 -0.013761 2.247804 8 1 0 -2.108369 -0.017116 1.732958 9 1 0 -2.035101 -0.035743 4.216537 10 6 0 0.070122 -0.019934 5.813481 11 6 0 1.392697 -0.044013 6.552698 12 1 0 1.196109 -0.080557 7.622143 13 1 0 1.987004 -0.913962 6.260096 14 1 0 1.983169 0.846045 6.319306 15 8 0 -0.981275 -0.075601 6.423733 16 1 0 2.242009 0.024870 4.080401 17 1 0 2.174753 0.044462 1.639806 18 6 0 0.386458 -1.351618 -0.658713 19 6 0 -0.610864 -2.460756 -0.311041 20 1 0 -0.693392 -2.609879 0.767147 21 1 0 -1.608297 -2.220886 -0.693462 22 1 0 -0.305870 -3.410421 -0.757396 23 6 0 0.519620 -1.188770 -2.176401 24 1 0 1.264025 -0.431054 -2.434584 25 1 0 0.820000 -2.127939 -2.647394 26 1 0 -0.432917 -0.885427 -2.622058 27 1 0 1.366881 -1.642186 -0.262542 28 1 0 -0.990998 0.289233 -0.359275 29 1 0 0.698060 0.764421 -0.375165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509292 0.000000 3 C 2.526514 1.398742 0.000000 4 C 3.809396 2.428094 1.387907 0.000000 5 C 4.330050 2.820831 2.416576 1.396039 0.000000 6 C 3.813071 2.424215 2.770168 2.403813 1.399235 7 C 2.536729 1.398338 2.397144 2.774457 2.419686 8 H 2.738750 2.149151 3.382803 3.859162 3.398566 9 H 4.692234 3.411151 3.852081 3.375084 2.132976 10 C 5.822658 4.313421 3.805085 2.538945 1.493396 11 C 6.706736 5.233638 4.361945 2.974162 2.582238 12 H 7.723725 6.232823 5.429467 4.042823 3.481182 13 H 6.637903 5.228324 4.237751 2.920550 2.855502 14 H 6.683819 5.268223 4.272345 2.948407 2.880576 15 O 6.508140 5.026425 4.779903 3.632863 2.363722 16 H 4.661087 3.399825 2.134942 1.084535 2.160475 17 H 2.725282 2.151610 1.084558 2.138206 3.393056 18 C 1.547352 2.574377 3.278313 4.541544 5.164133 19 C 2.554480 3.124728 3.982083 4.982244 5.285931 20 H 2.810811 2.808914 3.562664 4.320862 4.471279 21 H 2.829055 3.527058 4.634611 5.619974 5.737255 22 H 3.505293 4.106894 4.781799 5.747148 6.122796 23 C 2.525095 3.896474 4.591192 5.929747 6.615934 24 H 2.766778 4.147336 4.650204 6.031863 6.868026 25 H 3.486231 4.730290 5.312552 6.601008 7.317688 26 H 2.793708 4.242349 5.178538 6.497091 7.016918 27 H 2.148275 2.758598 2.967674 4.184353 5.027420 28 H 1.094911 2.139626 3.403057 4.556312 4.813479 29 H 1.094980 2.131843 2.729909 4.069507 4.797377 6 7 8 9 10 6 C 0.000000 7 C 1.385853 0.000000 8 H 2.140311 1.084733 0.000000 9 H 1.082120 2.157180 2.484730 0.000000 10 C 2.485636 3.769828 4.625635 2.642431 0.000000 11 C 3.854288 5.001669 5.957187 4.148194 1.515330 12 H 4.614719 5.865931 6.753229 4.694771 2.131380 13 H 4.167743 5.174195 6.170202 4.596165 2.161756 14 H 4.197937 5.211119 6.206474 4.620138 2.159983 15 O 2.794555 4.179941 4.824638 2.446191 1.216940 16 H 3.395610 3.858772 4.943485 4.279705 2.778969 17 H 3.854654 3.383939 4.284577 4.936482 4.674739 18 C 4.739920 3.550986 3.704746 5.600316 6.615341 19 C 4.665070 3.581905 3.520203 5.329925 6.628056 20 H 3.884751 3.023900 3.107630 4.508287 5.723308 21 H 4.877077 3.705292 3.315748 5.391206 7.071180 22 H 5.605429 4.613804 4.578797 6.254494 7.403593 23 C 6.149135 4.873800 4.854089 6.980381 8.087424 24 H 6.533519 5.286194 5.377062 7.434913 8.344160 25 H 6.903285 5.685758 5.676126 7.722852 8.751709 26 H 6.352186 4.999475 4.746289 7.074980 8.494730 27 H 4.899176 3.912348 4.324377 5.849469 6.421163 28 H 4.006975 2.629659 2.391611 4.704659 6.270923 29 H 4.472900 3.303666 3.595973 5.403163 6.269678 11 12 13 14 15 11 C 0.000000 12 H 1.087978 0.000000 13 H 1.093448 1.781924 0.000000 14 H 1.093312 1.781976 1.761007 0.000000 15 O 2.377683 2.485400 3.088739 3.106166 0.000000 16 H 2.615020 3.694450 2.386944 2.398755 3.986335 17 H 4.975535 6.063145 4.722384 4.751522 5.732442 18 C 7.397756 8.416870 7.114998 7.488121 7.325295 19 C 7.547570 8.477376 7.233349 7.850188 7.154254 20 H 6.663935 7.547096 6.342960 7.066389 6.205031 21 H 8.139507 9.032994 7.936385 8.454798 7.459884 22 H 8.225284 9.141149 7.793252 8.569534 7.946434 23 C 8.847027 9.884191 8.567567 8.857736 8.800803 24 H 8.996532 10.063062 8.738041 8.875740 9.145355 25 H 9.450525 10.478389 9.065264 9.518364 9.473227 26 H 9.392390 10.404095 9.205948 9.422497 9.098508 27 H 7.000165 8.039658 6.592394 7.063415 7.257706 28 H 7.319045 8.283913 7.357462 7.332064 6.792819 29 H 7.009378 8.057232 6.964556 6.817193 7.053426 16 17 18 19 20 16 H 0.000000 17 H 2.441600 0.000000 18 C 5.272285 3.229587 0.000000 19 C 5.796722 4.223930 1.531572 0.000000 20 H 5.151324 4.004163 2.186863 1.091576 0.000000 21 H 6.531313 4.988729 2.176208 1.094831 1.766846 22 H 6.457336 4.882242 2.174333 1.092757 1.765013 23 C 6.602054 4.338636 1.532197 2.524977 3.486463 24 H 6.603738 4.201928 2.184327 3.484873 4.339337 25 H 7.205548 4.993473 2.178414 2.759834 3.765862 26 H 7.273708 5.082137 2.177943 2.802521 3.811600 27 H 4.733506 2.667652 1.096636 2.141001 2.498282 28 H 5.498450 3.752096 2.163202 2.776557 3.124459 29 H 4.773132 2.599822 2.157572 3.481258 3.824515 21 22 23 24 25 21 H 0.000000 22 H 1.765048 0.000000 23 C 2.791487 2.762380 0.000000 24 H 3.805948 3.762202 1.093130 0.000000 25 H 3.118191 2.546456 1.092750 1.766880 0.000000 26 H 2.623824 3.141449 1.094510 1.766696 1.764732 27 H 3.061416 2.483874 2.141564 2.489014 2.494505 28 H 2.606422 3.783562 2.787186 3.148151 3.789186 29 H 3.785849 4.310833 2.662939 2.447587 3.680168 26 27 28 29 26 H 0.000000 27 H 3.062560 0.000000 28 H 2.609879 3.049481 0.000000 29 H 3.008260 2.500353 1.754701 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328113 -0.077815 -0.880037 2 6 0 -0.842208 -0.032038 -0.619366 3 6 0 -0.135198 -1.201833 -0.322385 4 6 0 1.228802 -1.173095 -0.067507 5 6 0 1.930544 0.033175 -0.104891 6 6 0 1.230542 1.206832 -0.405527 7 6 0 -0.131480 1.171558 -0.658984 8 1 0 -0.656019 2.091199 -0.895132 9 1 0 1.785510 2.135310 -0.435918 10 6 0 3.397872 0.127373 0.156468 11 6 0 4.144982 -1.141001 0.516022 12 1 0 5.187085 -0.892424 0.705566 13 1 0 3.713100 -1.609126 1.404822 14 1 0 4.084531 -1.869787 -0.296719 15 8 0 3.969207 1.201842 0.150559 16 1 0 1.740315 -2.103136 0.155192 17 1 0 -0.658641 -2.151363 -0.296580 18 6 0 -3.201142 -0.278927 0.381579 19 6 0 -3.074662 0.890047 1.363014 20 1 0 -2.041915 1.043495 1.681488 21 1 0 -3.426401 1.820959 0.906573 22 1 0 -3.677277 0.712642 2.257162 23 6 0 -4.662932 -0.504559 -0.018283 24 1 0 -4.768524 -1.366378 -0.682399 25 1 0 -5.288004 -0.680129 0.860672 26 1 0 -5.064771 0.369496 -0.540304 27 1 0 -2.845209 -1.184720 0.887012 28 1 0 -2.639604 0.845738 -1.378888 29 1 0 -2.539878 -0.894816 -1.577637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2456347 0.3345824 0.3165878 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.5650136177 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.48D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.92D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146498/Gau-2732526.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002239 0.000038 0.000178 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.316203432 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0045 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 0.000148813 0.000059556 0.000010000 2 6 0.000902647 0.000044592 0.000236529 3 6 -0.000387614 -0.000171287 -0.000699436 4 6 0.002044077 0.000347886 -0.000974303 5 6 -0.003745847 0.002372935 0.000024633 6 6 0.001324630 0.000233406 -0.000022634 7 6 -0.000400589 -0.000177072 0.000496238 8 1 0.000141585 -0.000013349 0.000073581 9 1 -0.000614437 0.000001683 -0.000446550 10 6 0.001259426 -0.008697189 0.000468126 11 6 0.000132918 0.002751409 0.001235831 12 1 0.000284010 0.000103429 -0.000051274 13 1 -0.000677915 0.000084404 0.000171017 14 1 0.000377508 -0.000041554 0.000653496 15 8 0.000558036 0.003100814 -0.000295231 16 1 -0.001354142 0.000070877 -0.000531237 17 1 0.000020502 -0.000025343 -0.000309878 18 6 -0.000000160 -0.000028166 -0.000010582 19 6 -0.000003892 -0.000007602 -0.000007795 20 1 0.000014521 -0.000016124 0.000006164 21 1 -0.000010334 -0.000004012 -0.000015068 22 1 -0.000006686 0.000005337 0.000009452 23 6 -0.000003905 -0.000000149 -0.000017257 24 1 -0.000001635 -0.000007567 0.000003103 25 1 -0.000000002 0.000003428 -0.000002886 26 1 -0.000003446 0.000000516 -0.000007024 27 1 -0.000027851 0.000035229 0.000015261 28 1 0.000011079 0.000005804 0.000022634 29 1 0.000018704 -0.000031890 -0.000034914 ------------------------------------------------------------------- Cartesian Forces: Max 0.008697189 RMS 0.001219060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003340007 RMS 0.000598332 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.28D-04 DEPred=-1.03D-04 R=-2.22D+00 Trust test=-2.22D+00 RLast= 1.39D-01 DXMaxT set to 1.77D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00230 0.00340 0.00348 0.00546 0.00635 Eigenvalues --- 0.00819 0.01503 0.01721 0.02093 0.02135 Eigenvalues --- 0.02166 0.02183 0.02188 0.02195 0.02224 Eigenvalues --- 0.03133 0.03456 0.03826 0.04694 0.04875 Eigenvalues --- 0.05351 0.05415 0.05437 0.05511 0.05549 Eigenvalues --- 0.06613 0.07383 0.09433 0.09659 0.13055 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16087 Eigenvalues --- 0.16159 0.16431 0.16673 0.17005 0.20744 Eigenvalues --- 0.21985 0.22272 0.23026 0.24071 0.24958 Eigenvalues --- 0.25001 0.27882 0.28694 0.29222 0.29275 Eigenvalues --- 0.30982 0.31427 0.34076 0.34182 0.34240 Eigenvalues --- 0.34247 0.34249 0.34290 0.34459 0.34489 Eigenvalues --- 0.34499 0.34500 0.34572 0.34626 0.35068 Eigenvalues --- 0.35410 0.35473 0.35682 0.37088 0.42161 Eigenvalues --- 0.42727 0.44291 0.45864 0.47646 0.48629 Eigenvalues --- 0.97257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.14655649D-04. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36932 0.37776 0.25292 Iteration 1 RMS(Cart)= 0.01428170 RMS(Int)= 0.00018770 Iteration 2 RMS(Cart)= 0.00030922 RMS(Int)= 0.00002265 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85215 0.00003 0.00007 -0.00000 0.00007 2.85221 R2 2.92407 0.00002 -0.00003 0.00004 0.00002 2.92409 R3 2.06908 -0.00002 -0.00005 -0.00000 -0.00005 2.06903 R4 2.06921 0.00000 0.00005 -0.00004 0.00002 2.06923 R5 2.64324 -0.00112 -0.00026 -0.00112 -0.00137 2.64187 R6 2.64248 0.00035 -0.00108 0.00108 -0.00001 2.64247 R7 2.62276 0.00033 -0.00171 0.00164 -0.00007 2.62270 R8 2.04952 0.00018 0.00041 -0.00004 0.00037 2.04989 R9 2.63813 0.00203 0.00766 -0.00329 0.00437 2.64251 R10 2.04947 -0.00145 -0.00343 0.00035 -0.00308 2.04639 R11 2.64417 -0.00033 -0.00495 0.00331 -0.00164 2.64253 R12 2.82211 0.00216 0.00313 0.00110 0.00423 2.82634 R13 2.61888 -0.00011 0.00190 -0.00151 0.00039 2.61927 R14 2.04491 0.00028 0.00073 -0.00015 0.00058 2.04549 R15 2.04985 -0.00016 -0.00041 0.00007 -0.00034 2.04951 R16 2.86356 0.00104 0.00231 0.00005 0.00236 2.86592 R17 2.29968 -0.00077 0.00020 -0.00059 -0.00038 2.29930 R18 2.05598 -0.00011 -0.00030 0.00009 -0.00021 2.05577 R19 2.06632 -0.00048 -0.00057 -0.00006 -0.00062 2.06569 R20 2.06606 0.00003 -0.00047 0.00010 -0.00037 2.06569 R21 2.89425 0.00002 0.00007 -0.00002 0.00005 2.89430 R22 2.89543 0.00002 0.00002 0.00003 0.00005 2.89549 R23 2.07234 -0.00003 -0.00007 0.00001 -0.00006 2.07228 R24 2.06278 0.00001 0.00003 -0.00001 0.00002 2.06280 R25 2.06893 0.00001 0.00001 0.00002 0.00002 2.06895 R26 2.06501 -0.00001 -0.00001 -0.00001 -0.00002 2.06499 R27 2.06572 -0.00001 -0.00001 -0.00001 -0.00002 2.06570 R28 2.06500 -0.00000 -0.00001 0.00000 -0.00000 2.06499 R29 2.06832 0.00001 0.00000 0.00001 0.00001 2.06834 A1 2.00269 0.00002 -0.00000 0.00005 0.00004 2.00273 A2 1.91048 -0.00003 -0.00014 -0.00011 -0.00025 1.91023 A3 1.89976 0.00003 0.00016 0.00015 0.00031 1.90007 A4 1.89715 0.00000 -0.00005 -0.00003 -0.00008 1.89708 A5 1.88952 -0.00004 0.00004 -0.00008 -0.00004 1.88947 A6 1.85884 0.00001 -0.00001 0.00003 0.00002 1.85886 A7 2.10474 -0.00015 -0.00049 0.00013 -0.00037 2.10438 A8 2.11953 0.00013 0.00114 -0.00041 0.00073 2.12025 A9 2.05890 0.00002 -0.00064 0.00028 -0.00036 2.05854 A10 2.11581 -0.00028 -0.00193 0.00072 -0.00121 2.11460 A11 2.08667 -0.00012 -0.00104 0.00022 -0.00082 2.08585 A12 2.08068 0.00040 0.00298 -0.00094 0.00203 2.08272 A13 2.10248 0.00061 0.00316 -0.00067 0.00249 2.10496 A14 2.07541 -0.00015 0.00216 -0.00207 0.00009 2.07550 A15 2.10528 -0.00046 -0.00532 0.00275 -0.00257 2.10271 A16 2.07037 -0.00109 -0.00326 0.00021 -0.00305 2.06732 A17 2.14564 0.00025 -0.00148 0.00181 0.00032 2.14597 A18 2.06717 0.00084 0.00475 -0.00202 0.00273 2.06989 A19 2.10554 0.00024 0.00012 0.00047 0.00059 2.10612 A20 2.05914 0.00060 0.00910 -0.00484 0.00426 2.06339 A21 2.11851 -0.00084 -0.00922 0.00437 -0.00484 2.11366 A22 2.11327 0.00049 0.00256 -0.00102 0.00154 2.11481 A23 2.08303 -0.00025 0.00033 -0.00069 -0.00036 2.08266 A24 2.08689 -0.00024 -0.00289 0.00171 -0.00118 2.08571 A25 2.06367 0.00334 0.01383 -0.00270 0.01098 2.07464 A26 2.11313 -0.00163 -0.00610 0.00184 -0.00441 2.10871 A27 2.10449 -0.00157 -0.00660 0.00209 -0.00466 2.09983 A28 1.89900 0.00020 -0.00518 0.00424 -0.00094 1.89806 A29 1.93530 -0.00075 0.00256 -0.00212 0.00046 1.93575 A30 1.93297 0.00114 0.00473 -0.00166 0.00308 1.93604 A31 1.91190 -0.00007 -0.00232 0.00020 -0.00211 1.90978 A32 1.91215 -0.00061 -0.00247 0.00015 -0.00233 1.90983 A33 1.87238 0.00007 0.00261 -0.00086 0.00177 1.87415 A34 1.95700 0.00003 -0.00013 0.00016 0.00004 1.95704 A35 1.92265 -0.00000 0.00012 -0.00004 0.00008 1.92273 A36 1.87550 -0.00003 -0.00006 -0.00014 -0.00020 1.87530 A37 1.93737 -0.00002 0.00005 -0.00004 0.00001 1.93738 A38 1.88418 0.00000 -0.00002 0.00001 -0.00001 1.88417 A39 1.88420 0.00002 0.00004 0.00004 0.00008 1.88429 A40 1.95237 0.00000 -0.00007 0.00005 -0.00002 1.95235 A41 1.93402 0.00000 0.00002 0.00001 0.00004 1.93406 A42 1.93359 0.00000 0.00005 -0.00004 0.00001 1.93360 A43 1.88185 0.00001 0.00011 -0.00001 0.00010 1.88196 A44 1.88161 -0.00001 -0.00008 -0.00001 -0.00009 1.88152 A45 1.87759 -0.00001 -0.00004 -0.00000 -0.00004 1.87755 A46 1.94637 -0.00000 -0.00001 -0.00002 -0.00002 1.94635 A47 1.93851 0.00000 0.00002 0.00000 0.00002 1.93853 A48 1.93600 0.00001 0.00002 0.00002 0.00004 1.93604 A49 1.88257 -0.00000 -0.00004 0.00001 -0.00003 1.88254 A50 1.88008 -0.00000 0.00001 -0.00000 0.00000 1.88008 A51 1.87751 -0.00001 -0.00001 -0.00001 -0.00002 1.87749 D1 1.29928 0.00002 -0.00439 0.00443 0.00004 1.29933 D2 -1.83641 0.00001 -0.00454 0.00462 0.00008 -1.83634 D3 -2.84590 0.00002 -0.00456 0.00433 -0.00022 -2.84612 D4 0.30159 0.00001 -0.00471 0.00452 -0.00019 0.30140 D5 -0.82062 0.00003 -0.00455 0.00439 -0.00016 -0.82078 D6 2.32687 0.00002 -0.00471 0.00458 -0.00013 2.32674 D7 1.11171 -0.00001 -0.00000 -0.00073 -0.00074 1.11097 D8 -3.00454 -0.00002 0.00006 -0.00070 -0.00064 -3.00518 D9 -0.95604 -0.00002 0.00013 -0.00075 -0.00061 -0.95665 D10 -1.03347 0.00001 0.00022 -0.00059 -0.00038 -1.03385 D11 1.13346 -0.00000 0.00028 -0.00056 -0.00028 1.13318 D12 -3.10122 0.00000 0.00035 -0.00061 -0.00026 -3.10148 D13 -3.04599 0.00001 0.00023 -0.00057 -0.00034 -3.04633 D14 -0.87906 0.00001 0.00029 -0.00054 -0.00024 -0.87930 D15 1.16945 0.00001 0.00037 -0.00059 -0.00022 1.16923 D16 -3.13037 -0.00001 -0.00013 0.00010 -0.00004 -3.13041 D17 0.01843 0.00000 -0.00008 0.00013 0.00005 0.01848 D18 0.00552 -0.00001 0.00002 -0.00009 -0.00007 0.00546 D19 -3.12885 0.00001 0.00007 -0.00005 0.00002 -3.12883 D20 3.13043 -0.00000 0.00022 -0.00021 0.00000 3.13043 D21 -0.01446 0.00000 0.00036 -0.00030 0.00006 -0.01440 D22 -0.00542 -0.00000 0.00006 -0.00003 0.00003 -0.00539 D23 3.13288 -0.00000 0.00021 -0.00012 0.00009 3.13297 D24 -0.00218 0.00008 0.00027 0.00028 0.00055 -0.00164 D25 -3.13768 0.00001 -0.00022 0.00016 -0.00005 -3.13774 D26 3.13222 0.00006 0.00020 0.00024 0.00045 3.13267 D27 -0.00328 -0.00000 -0.00028 0.00013 -0.00015 -0.00343 D28 -0.00139 -0.00013 -0.00065 -0.00034 -0.00098 -0.00237 D29 -3.13858 -0.00016 -0.00112 -0.00041 -0.00153 -3.14011 D30 3.13400 -0.00006 -0.00013 -0.00024 -0.00036 3.13364 D31 -0.00319 -0.00009 -0.00060 -0.00031 -0.00091 -0.00410 D32 0.00149 0.00012 0.00074 0.00022 0.00096 0.00245 D33 -3.13706 0.00003 0.00011 0.00003 0.00014 -3.13692 D34 3.13888 0.00015 0.00118 0.00030 0.00148 3.14036 D35 0.00033 0.00006 0.00054 0.00011 0.00066 0.00099 D36 -0.03094 0.00113 0.02141 0.01050 0.03191 0.00097 D37 -3.10660 -0.00132 -0.02582 -0.01082 -0.03663 3.13995 D38 3.11504 0.00110 0.02096 0.01042 0.03137 -3.13677 D39 0.03938 -0.00134 -0.02627 -0.01090 -0.03717 0.00222 D40 0.00199 -0.00005 -0.00047 -0.00003 -0.00050 0.00149 D41 -3.13631 -0.00006 -0.00062 0.00006 -0.00056 -3.13687 D42 3.14043 0.00004 0.00022 0.00014 0.00036 3.14080 D43 0.00214 0.00004 0.00006 0.00023 0.00030 0.00244 D44 -3.10849 -0.00109 -0.02457 -0.01052 -0.03509 3.13961 D45 -1.00465 -0.00151 -0.02918 -0.00886 -0.03802 -1.04267 D46 1.07198 -0.00117 -0.02111 -0.01238 -0.03351 1.03847 D47 -0.03249 0.00133 0.02241 0.01068 0.03310 0.00061 D48 2.07135 0.00092 0.01781 0.01234 0.03016 2.10152 D49 -2.13521 0.00125 0.02587 0.00882 0.03468 -2.10053 D50 -1.01383 -0.00000 -0.00023 0.00017 -0.00006 -1.01389 D51 1.08670 0.00001 -0.00012 0.00020 0.00008 1.08679 D52 -3.11376 0.00001 -0.00011 0.00018 0.00006 -3.11370 D53 3.11064 -0.00001 -0.00032 0.00013 -0.00019 3.11044 D54 -1.07201 0.00001 -0.00021 0.00016 -0.00005 -1.07206 D55 1.01071 0.00000 -0.00021 0.00014 -0.00007 1.01063 D56 1.04877 -0.00002 -0.00039 0.00010 -0.00029 1.04848 D57 -3.13387 -0.00000 -0.00028 0.00013 -0.00015 -3.13403 D58 -1.05116 -0.00001 -0.00028 0.00010 -0.00017 -1.05133 D59 1.00957 -0.00001 0.00008 -0.00005 0.00004 1.00961 D60 3.11003 -0.00002 0.00005 -0.00004 0.00000 3.11003 D61 -1.08603 -0.00002 0.00006 -0.00004 0.00002 -1.08601 D62 -3.09538 0.00001 0.00004 0.00011 0.00015 -3.09524 D63 -0.99492 0.00001 0.00001 0.00011 0.00011 -0.99481 D64 1.09221 0.00001 0.00002 0.00011 0.00013 1.09234 D65 -1.03354 0.00001 0.00007 0.00012 0.00019 -1.03335 D66 1.06693 0.00001 0.00004 0.00012 0.00016 1.06708 D67 -3.12913 0.00001 0.00005 0.00012 0.00017 -3.12896 Item Value Threshold Converged? Maximum Force 0.003340 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.088968 0.001800 NO RMS Displacement 0.014108 0.001200 NO Predicted change in Energy=-2.589757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006540 -0.000601 -0.009845 2 6 0 0.030616 -0.001609 1.499289 3 6 0 1.245439 0.008373 2.191062 4 6 0 1.281912 -0.005707 3.578383 5 6 0 0.097580 -0.028388 4.321509 6 6 0 -1.120158 -0.033576 3.634115 7 6 0 -1.149969 -0.019523 2.248448 8 1 0 -2.105146 -0.019394 1.734748 9 1 0 -2.034697 -0.046699 4.212991 10 6 0 0.075548 -0.042481 5.816916 11 6 0 1.392596 -0.030538 6.568746 12 1 0 1.185725 -0.041296 7.636706 13 1 0 1.999058 -0.901567 6.307176 14 1 0 1.975886 0.859962 6.320388 15 8 0 -0.978358 -0.060455 6.424706 16 1 0 2.243078 0.006360 4.077079 17 1 0 2.176622 0.034349 1.635265 18 6 0 0.384702 -1.350627 -0.664635 19 6 0 -0.613979 -2.459256 -0.319133 20 1 0 -0.695193 -2.611740 0.758698 21 1 0 -1.611554 -2.216587 -0.699446 22 1 0 -0.311152 -3.407988 -0.768908 23 6 0 0.516170 -1.183227 -2.182005 24 1 0 1.261573 -0.426015 -2.438752 25 1 0 0.814309 -2.121413 -2.656367 26 1 0 -0.436403 -0.876818 -2.625496 27 1 0 1.365110 -1.643971 -0.270571 28 1 0 -0.989395 0.291684 -0.358348 29 1 0 0.700498 0.763881 -0.374521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509326 0.000000 3 C 2.525657 1.398015 0.000000 4 C 3.808146 2.426601 1.387871 0.000000 5 C 4.332400 2.823142 2.420276 1.398354 0.000000 6 C 3.814312 2.425445 2.771319 2.402878 1.398365 7 C 2.537274 1.398335 2.396257 2.771815 2.419512 8 H 2.739192 2.148775 3.381629 3.856338 3.397561 9 H 4.690535 3.410532 3.853637 3.377026 2.135115 10 C 5.827320 4.318055 3.810256 2.543167 1.495636 11 C 6.723088 5.249307 4.380329 2.992514 2.593674 12 H 7.737046 6.245298 5.446198 4.059619 3.489235 13 H 6.684805 5.272615 4.282327 2.960266 2.884603 14 H 6.685114 5.269666 4.279029 2.957969 2.883178 15 O 6.509766 5.028044 4.782651 3.635021 2.362648 16 H 4.658873 3.397066 2.133623 1.082905 2.159656 17 H 2.723392 2.150611 1.084753 2.139583 3.397390 18 C 1.547361 2.574450 3.277615 4.540594 5.166468 19 C 2.554542 3.124450 3.980918 4.980455 5.286870 20 H 2.810895 2.808569 3.561280 4.318677 4.471669 21 H 2.829199 3.526653 4.633346 5.617824 5.737538 22 H 3.505337 4.106695 4.780787 5.745633 6.123815 23 C 2.525194 3.896653 4.590802 5.929163 6.618502 24 H 2.766889 4.147716 4.650176 6.031831 6.871253 25 H 3.486318 4.730457 5.312197 6.600528 7.320192 26 H 2.793848 4.242399 5.177972 6.496118 7.018964 27 H 2.148105 2.758737 2.967187 4.183930 5.030302 28 H 1.094884 2.139452 3.402093 4.554682 4.815083 29 H 1.094989 2.132107 2.729463 4.068877 4.800406 6 7 8 9 10 6 C 0.000000 7 C 1.386058 0.000000 8 H 2.139626 1.084552 0.000000 9 H 1.082429 2.154741 2.479395 0.000000 10 C 2.488858 3.773113 4.628181 2.650609 0.000000 11 C 3.863419 5.012956 5.966730 4.158868 1.516577 12 H 4.619296 5.872756 6.757472 4.700317 2.131697 13 H 4.198592 5.212259 6.207240 4.624672 2.162932 14 H 4.195231 5.208181 6.201306 4.620383 2.163140 15 O 2.794321 4.179983 4.823593 2.451067 1.216737 16 H 3.392516 3.854520 4.939052 4.280263 2.779857 17 H 3.856005 3.383061 4.283261 4.938264 4.680451 18 C 4.741147 3.551494 3.705208 5.598657 6.619466 19 C 4.665652 3.582185 3.520643 5.327196 6.630788 20 H 3.885299 3.024197 3.108199 4.506201 5.725444 21 H 4.877167 3.705433 3.316110 5.386975 7.073615 22 H 5.606047 4.614081 4.579222 6.252055 7.406028 23 C 6.150326 4.874335 4.854560 6.978151 8.091859 24 H 6.535010 5.286834 5.377568 7.433368 8.349240 25 H 6.904447 5.686259 5.676582 7.720709 8.755813 26 H 6.353055 4.999947 4.746747 7.071672 8.498973 27 H 4.900663 3.912788 4.324723 5.849127 6.425359 28 H 4.007824 2.630213 2.392221 4.701521 6.275321 29 H 4.474359 3.304227 3.596411 5.402185 6.274925 11 12 13 14 15 11 C 0.000000 12 H 1.087865 0.000000 13 H 1.093118 1.780232 0.000000 14 H 1.093115 1.780257 1.761731 0.000000 15 O 2.375513 2.480436 3.096173 3.096063 0.000000 16 H 2.633075 3.713652 2.420167 2.415049 3.986661 17 H 4.995813 6.083165 4.768041 4.761545 5.735994 18 C 7.421610 8.442053 7.170352 7.497274 7.333569 19 C 7.574159 8.507693 7.291250 7.861797 7.167034 20 H 6.691646 7.579712 6.400726 7.079532 6.220361 21 H 8.162741 9.058040 7.991154 8.462443 7.470166 22 H 8.255368 9.177669 7.854310 8.585107 7.962363 23 C 8.869750 9.907543 8.622325 8.865443 8.807366 24 H 9.017128 10.083086 8.789841 8.881809 9.149416 25 H 9.476755 10.507721 9.123418 9.529952 9.482990 26 H 9.412519 10.423157 9.258764 9.426791 9.103095 27 H 7.027103 8.070054 6.649798 7.076968 7.268156 28 H 7.332281 8.292341 7.401615 7.329485 6.792197 29 H 7.022753 8.066196 7.007499 6.815985 7.051778 16 17 18 19 20 16 H 0.000000 17 H 2.442879 0.000000 18 C 5.270563 3.227798 0.000000 19 C 5.793852 4.221989 1.531598 0.000000 20 H 5.147770 4.002184 2.186883 1.091589 0.000000 21 H 6.528007 4.986769 2.176266 1.094843 1.766932 22 H 6.454878 4.880446 2.174355 1.092747 1.764958 23 C 6.601020 4.337182 1.532226 2.525030 3.486514 24 H 6.603511 4.200818 2.184331 3.484903 4.339356 25 H 7.204727 4.992125 2.178455 2.759857 3.765858 26 H 7.272148 5.080572 2.178000 2.802669 3.811784 27 H 4.732492 2.665994 1.096602 2.140990 2.498163 28 H 5.495753 3.750250 2.163132 2.776715 3.124775 29 H 4.771806 2.598153 2.157554 3.481311 3.824520 21 22 23 24 25 21 H 0.000000 22 H 1.765023 0.000000 23 C 2.791598 2.762402 0.000000 24 H 3.806073 3.762181 1.093122 0.000000 25 H 3.118238 2.546456 1.092748 1.766854 0.000000 26 H 2.624048 3.141565 1.094516 1.766696 1.764723 27 H 3.061429 2.483938 2.141627 2.489005 2.494665 28 H 2.606694 3.783669 2.787079 3.148020 3.789100 29 H 3.786073 4.310855 2.663119 2.447797 3.680312 26 27 28 29 26 H 0.000000 27 H 3.062620 0.000000 28 H 2.609820 3.049288 0.000000 29 H 3.008542 2.500053 1.754699 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329010 -0.080159 -0.880743 2 6 0 -0.843873 -0.033654 -0.615659 3 6 0 -0.138327 -1.202483 -0.314844 4 6 0 1.224870 -1.171897 -0.056109 5 6 0 1.929468 0.035426 -0.092268 6 6 0 1.229027 1.206610 -0.397449 7 6 0 -0.132421 1.169527 -0.654822 8 1 0 -0.656020 2.088735 -0.893888 9 1 0 1.778850 2.138471 -0.428771 10 6 0 3.397897 0.128802 0.175915 11 6 0 4.164828 -1.138466 0.501272 12 1 0 5.209760 -0.882956 0.663390 13 1 0 3.764294 -1.617391 1.398551 14 1 0 4.089744 -1.860893 -0.315650 15 8 0 3.972654 1.200346 0.132362 16 1 0 1.735986 -2.099564 0.169453 17 1 0 -0.662843 -2.151653 -0.289418 18 6 0 -3.205867 -0.279342 0.378533 19 6 0 -3.081854 0.890799 1.358933 20 1 0 -2.049992 1.044181 1.680339 21 1 0 -3.431936 1.821305 0.900368 22 1 0 -3.687147 0.714702 2.251517 23 6 0 -4.666591 -0.505026 -0.025284 24 1 0 -4.770518 -1.367703 -0.688535 25 1 0 -5.294292 -0.679236 0.852065 26 1 0 -5.066657 0.368450 -0.549642 27 1 0 -2.851582 -1.184578 0.886043 28 1 0 -2.638950 0.842685 -1.381808 29 1 0 -2.538818 -0.898159 -1.577777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2549053 0.3337436 0.3157314 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.1947013065 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.49D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.92D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146498/Gau-2732526.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000364 -0.000068 -0.000229 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.316458832 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0045 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 -0.000014267 0.000023173 -0.000004982 2 6 0.000395931 0.000011951 0.000034273 3 6 -0.000222085 0.000031906 -0.000238661 4 6 0.000404029 -0.000010099 0.000010262 5 6 -0.000863037 -0.000126611 -0.000095345 6 6 0.000331707 -0.000008014 -0.000102165 7 6 -0.000235100 -0.000025793 0.000282395 8 1 0.000033032 0.000006996 0.000009507 9 1 -0.000197728 0.000001785 -0.000182758 10 6 0.000381766 0.000420053 0.000414932 11 6 0.000005297 -0.000134693 0.000019617 12 1 0.000000820 -0.000006008 -0.000054816 13 1 0.000025888 -0.000017011 0.000058927 14 1 -0.000031936 0.000013520 0.000038262 15 8 0.000216872 -0.000140026 -0.000231933 16 1 -0.000238540 -0.000012629 0.000078259 17 1 0.000016856 0.000003788 -0.000027835 18 6 -0.000017408 -0.000026555 0.000007120 19 6 0.000000746 -0.000002279 -0.000004785 20 1 0.000006295 -0.000006173 -0.000002500 21 1 -0.000003563 -0.000000868 -0.000005061 22 1 -0.000000553 0.000001207 0.000000688 23 6 -0.000002509 0.000004058 -0.000000258 24 1 0.000000441 -0.000001406 0.000000382 25 1 0.000001295 0.000000801 0.000001195 26 1 -0.000001155 0.000000219 0.000000623 27 1 -0.000002544 0.000008453 0.000005604 28 1 -0.000001140 0.000018848 -0.000012501 29 1 0.000010590 -0.000028596 0.000001554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863037 RMS 0.000160460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641278 RMS 0.000101496 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.55D-04 DEPred=-2.59D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.9764D-01 3.2961D-01 Trust test= 9.86D-01 RLast= 1.10D-01 DXMaxT set to 2.98D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00340 0.00348 0.00546 0.00627 Eigenvalues --- 0.00819 0.01503 0.01720 0.02096 0.02137 Eigenvalues --- 0.02166 0.02183 0.02188 0.02195 0.02224 Eigenvalues --- 0.03455 0.03611 0.03827 0.04694 0.04875 Eigenvalues --- 0.05351 0.05415 0.05437 0.05511 0.05549 Eigenvalues --- 0.07058 0.07398 0.09657 0.12679 0.13058 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16092 Eigenvalues --- 0.16183 0.16466 0.16677 0.17006 0.21853 Eigenvalues --- 0.21986 0.22975 0.23288 0.24076 0.25000 Eigenvalues --- 0.25059 0.27882 0.28533 0.29222 0.29275 Eigenvalues --- 0.30959 0.31427 0.34061 0.34089 0.34240 Eigenvalues --- 0.34247 0.34249 0.34290 0.34459 0.34489 Eigenvalues --- 0.34499 0.34500 0.34567 0.34626 0.35071 Eigenvalues --- 0.35410 0.35473 0.35686 0.36932 0.40644 Eigenvalues --- 0.42715 0.43411 0.45882 0.47516 0.48155 Eigenvalues --- 0.96833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.60814883D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90102 0.03508 0.00830 0.05560 Iteration 1 RMS(Cart)= 0.00175242 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85221 0.00001 0.00000 0.00003 0.00003 2.85225 R2 2.92409 0.00001 -0.00000 0.00004 0.00004 2.92412 R3 2.06903 0.00001 -0.00000 0.00003 0.00003 2.06906 R4 2.06923 -0.00001 0.00001 -0.00003 -0.00003 2.06920 R5 2.64187 -0.00027 0.00007 -0.00040 -0.00032 2.64154 R6 2.64247 0.00021 -0.00013 0.00031 0.00018 2.64265 R7 2.62270 0.00011 -0.00020 0.00013 -0.00007 2.62263 R8 2.04989 0.00003 0.00002 0.00006 0.00008 2.04996 R9 2.64251 0.00016 0.00059 0.00020 0.00078 2.64329 R10 2.04639 -0.00018 -0.00018 -0.00032 -0.00049 2.04590 R11 2.64253 -0.00001 -0.00047 0.00001 -0.00046 2.64206 R12 2.82634 0.00023 0.00005 0.00048 0.00053 2.82687 R13 2.61927 -0.00015 0.00020 -0.00022 -0.00003 2.61924 R14 2.04549 0.00007 0.00004 0.00014 0.00019 2.04568 R15 2.04951 -0.00003 -0.00002 -0.00007 -0.00009 2.04941 R16 2.86592 0.00003 0.00010 0.00002 0.00012 2.86603 R17 2.29930 -0.00030 0.00005 -0.00024 -0.00019 2.29911 R18 2.05577 -0.00005 -0.00002 -0.00012 -0.00014 2.05563 R19 2.06569 0.00001 -0.00001 0.00002 0.00000 2.06570 R20 2.06569 -0.00001 -0.00004 0.00001 -0.00003 2.06566 R21 2.89430 0.00000 0.00000 0.00000 0.00001 2.89431 R22 2.89549 -0.00000 -0.00000 -0.00001 -0.00001 2.89548 R23 2.07228 -0.00000 -0.00000 -0.00001 -0.00001 2.07227 R24 2.06280 -0.00000 0.00000 -0.00001 -0.00000 2.06280 R25 2.06895 0.00000 -0.00000 0.00001 0.00001 2.06896 R26 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.06834 0.00000 -0.00000 0.00000 0.00000 2.06834 A1 2.00273 -0.00000 -0.00000 -0.00001 -0.00001 2.00272 A2 1.91023 0.00001 0.00000 0.00015 0.00015 1.91037 A3 1.90007 0.00000 -0.00000 -0.00006 -0.00006 1.90001 A4 1.89708 -0.00000 -0.00000 0.00003 0.00003 1.89711 A5 1.88947 -0.00001 0.00001 -0.00013 -0.00012 1.88936 A6 1.85886 0.00000 -0.00000 0.00001 0.00001 1.85887 A7 2.10438 0.00001 -0.00003 0.00005 0.00002 2.10440 A8 2.12025 -0.00002 0.00008 -0.00008 0.00001 2.12026 A9 2.05854 0.00001 -0.00005 0.00002 -0.00003 2.05851 A10 2.11460 -0.00006 -0.00014 -0.00019 -0.00034 2.11426 A11 2.08585 0.00002 -0.00006 0.00005 -0.00001 2.08583 A12 2.08272 0.00005 0.00020 0.00015 0.00035 2.08307 A13 2.10496 0.00007 0.00019 0.00023 0.00042 2.10538 A14 2.07550 0.00015 0.00023 0.00105 0.00128 2.07678 A15 2.10271 -0.00022 -0.00042 -0.00128 -0.00170 2.10101 A16 2.06732 -0.00007 -0.00016 -0.00013 -0.00029 2.06703 A17 2.14597 -0.00057 -0.00016 -0.00243 -0.00259 2.14338 A18 2.06989 0.00064 0.00031 0.00256 0.00288 2.07277 A19 2.10612 -0.00002 -0.00003 -0.00012 -0.00015 2.10598 A20 2.06339 0.00028 0.00074 0.00157 0.00231 2.06571 A21 2.11366 -0.00026 -0.00071 -0.00145 -0.00216 2.11150 A22 2.11481 0.00008 0.00019 0.00019 0.00038 2.11519 A23 2.08266 -0.00005 0.00007 -0.00013 -0.00006 2.08260 A24 2.08571 -0.00003 -0.00026 -0.00006 -0.00032 2.08540 A25 2.07464 0.00026 0.00080 0.00060 0.00142 2.07606 A26 2.10871 -0.00024 -0.00041 -0.00066 -0.00105 2.10767 A27 2.09983 -0.00002 -0.00046 0.00006 -0.00037 2.09946 A28 1.89806 -0.00004 -0.00055 -0.00036 -0.00091 1.89715 A29 1.93575 0.00009 0.00033 0.00027 0.00060 1.93635 A30 1.93604 -0.00001 0.00028 0.00021 0.00049 1.93653 A31 1.90978 -0.00004 -0.00012 -0.00019 -0.00031 1.90947 A32 1.90983 -0.00001 -0.00011 -0.00020 -0.00031 1.90952 A33 1.87415 0.00001 0.00018 0.00025 0.00044 1.87459 A34 1.95704 0.00003 -0.00002 0.00016 0.00014 1.95718 A35 1.92273 -0.00001 0.00001 -0.00007 -0.00006 1.92266 A36 1.87530 -0.00001 0.00001 -0.00008 -0.00007 1.87523 A37 1.93738 -0.00001 0.00001 -0.00003 -0.00002 1.93735 A38 1.88417 -0.00000 -0.00000 0.00001 0.00001 1.88418 A39 1.88429 0.00001 -0.00000 0.00000 -0.00000 1.88429 A40 1.95235 0.00000 -0.00001 0.00001 0.00000 1.95235 A41 1.93406 0.00000 -0.00000 0.00002 0.00002 1.93408 A42 1.93360 -0.00000 0.00001 -0.00003 -0.00003 1.93357 A43 1.88196 0.00000 0.00001 0.00005 0.00006 1.88201 A44 1.88152 -0.00000 -0.00000 -0.00004 -0.00004 1.88148 A45 1.87755 -0.00000 -0.00000 -0.00002 -0.00002 1.87753 A46 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A47 1.93853 -0.00000 0.00000 -0.00001 -0.00000 1.93852 A48 1.93604 -0.00000 -0.00000 -0.00000 -0.00000 1.93604 A49 1.88254 -0.00000 -0.00000 -0.00001 -0.00001 1.88253 A50 1.88008 0.00000 0.00000 0.00001 0.00001 1.88009 A51 1.87749 0.00000 -0.00000 0.00001 0.00001 1.87750 D1 1.29933 0.00001 -0.00053 0.00187 0.00133 1.30066 D2 -1.83634 0.00001 -0.00055 0.00198 0.00143 -1.83491 D3 -2.84612 0.00001 -0.00054 0.00202 0.00149 -2.84463 D4 0.30140 0.00002 -0.00055 0.00214 0.00158 0.30299 D5 -0.82078 0.00002 -0.00054 0.00208 0.00154 -0.81924 D6 2.32674 0.00002 -0.00056 0.00220 0.00164 2.32838 D7 1.11097 0.00001 0.00004 0.00039 0.00044 1.11141 D8 -3.00518 0.00001 0.00004 0.00042 0.00046 -3.00472 D9 -0.95665 0.00000 0.00005 0.00034 0.00039 -0.95627 D10 -1.03385 -0.00000 0.00004 0.00018 0.00022 -1.03363 D11 1.13318 -0.00000 0.00004 0.00021 0.00025 1.13343 D12 -3.10148 -0.00001 0.00005 0.00012 0.00017 -3.10130 D13 -3.04633 0.00000 0.00004 0.00022 0.00026 -3.04607 D14 -0.87930 -0.00000 0.00004 0.00024 0.00029 -0.87901 D15 1.16923 -0.00000 0.00005 0.00016 0.00021 1.16944 D16 -3.13041 0.00001 -0.00001 0.00018 0.00018 -3.13024 D17 0.01848 0.00000 -0.00001 0.00012 0.00011 0.01859 D18 0.00546 0.00000 0.00001 0.00007 0.00008 0.00554 D19 -3.12883 0.00000 0.00000 0.00001 0.00001 -3.12882 D20 3.13043 -0.00000 0.00002 -0.00015 -0.00012 3.13031 D21 -0.01440 -0.00001 0.00003 -0.00020 -0.00017 -0.01457 D22 -0.00539 -0.00000 0.00001 -0.00004 -0.00003 -0.00542 D23 3.13297 -0.00000 0.00002 -0.00009 -0.00007 3.13290 D24 -0.00164 -0.00001 -0.00004 -0.00005 -0.00009 -0.00173 D25 -3.13774 -0.00000 -0.00003 -0.00008 -0.00011 -3.13785 D26 3.13267 -0.00000 -0.00004 0.00001 -0.00003 3.13264 D27 -0.00343 -0.00000 -0.00002 -0.00002 -0.00004 -0.00348 D28 -0.00237 0.00001 0.00005 -0.00001 0.00005 -0.00233 D29 -3.14011 0.00001 0.00005 0.00000 0.00005 -3.14006 D30 3.13364 0.00000 0.00004 0.00003 0.00007 3.13371 D31 -0.00410 0.00000 0.00004 0.00004 0.00008 -0.00402 D32 0.00245 -0.00000 -0.00003 0.00004 0.00001 0.00245 D33 -3.13692 0.00000 -0.00001 0.00006 0.00004 -3.13688 D34 3.14036 -0.00001 -0.00003 0.00002 -0.00001 3.14035 D35 0.00099 -0.00000 -0.00001 0.00004 0.00003 0.00101 D36 0.00097 -0.00005 -0.00134 0.00007 -0.00127 -0.00030 D37 3.13995 0.00006 0.00139 0.00028 0.00167 -3.14156 D38 -3.13677 -0.00005 -0.00134 0.00008 -0.00126 -3.13803 D39 0.00222 0.00006 0.00138 0.00030 0.00168 0.00390 D40 0.00149 0.00000 0.00000 -0.00002 -0.00002 0.00147 D41 -3.13687 0.00000 -0.00001 0.00004 0.00003 -3.13684 D42 3.14080 -0.00000 -0.00002 -0.00003 -0.00005 3.14075 D43 0.00244 -0.00000 -0.00003 0.00002 -0.00000 0.00244 D44 3.13961 0.00005 0.00136 0.00053 0.00190 3.14150 D45 -1.04267 0.00004 0.00106 0.00024 0.00130 -1.04137 D46 1.03847 0.00010 0.00169 0.00087 0.00256 1.04103 D47 0.00061 -0.00006 -0.00135 0.00032 -0.00103 -0.00042 D48 2.10152 -0.00008 -0.00165 0.00003 -0.00162 2.09990 D49 -2.10053 -0.00002 -0.00103 0.00066 -0.00036 -2.10090 D50 -1.01389 -0.00001 -0.00002 -0.00026 -0.00028 -1.01417 D51 1.08679 -0.00000 -0.00002 -0.00017 -0.00019 1.08660 D52 -3.11370 -0.00000 -0.00001 -0.00020 -0.00021 -3.11391 D53 3.11044 -0.00000 -0.00002 -0.00027 -0.00029 3.11016 D54 -1.07206 0.00000 -0.00002 -0.00018 -0.00019 -1.07226 D55 1.01063 0.00000 -0.00002 -0.00020 -0.00022 1.01042 D56 1.04848 -0.00000 -0.00002 -0.00026 -0.00028 1.04820 D57 -3.13403 0.00000 -0.00002 -0.00017 -0.00019 -3.13421 D58 -1.05133 -0.00000 -0.00002 -0.00019 -0.00021 -1.05154 D59 1.00961 -0.00001 0.00001 -0.00013 -0.00012 1.00948 D60 3.11003 -0.00001 0.00001 -0.00015 -0.00014 3.10989 D61 -1.08601 -0.00001 0.00001 -0.00014 -0.00013 -1.08614 D62 -3.09524 0.00001 -0.00000 0.00000 -0.00000 -3.09524 D63 -0.99481 0.00001 -0.00001 -0.00001 -0.00002 -0.99483 D64 1.09234 0.00001 -0.00001 -0.00000 -0.00001 1.09233 D65 -1.03335 0.00000 -0.00000 0.00000 -0.00000 -1.03335 D66 1.06708 0.00000 -0.00001 -0.00001 -0.00002 1.06706 D67 -3.12896 0.00000 -0.00001 -0.00000 -0.00001 -3.12896 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.006049 0.001800 NO RMS Displacement 0.001752 0.001200 NO Predicted change in Energy=-3.803497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006936 -0.000619 -0.009907 2 6 0 0.030481 -0.001341 1.499253 3 6 0 1.244888 0.009616 2.191395 4 6 0 1.280388 -0.004408 3.578706 5 6 0 0.095508 -0.027899 4.321712 6 6 0 -1.121614 -0.034005 3.633732 7 6 0 -1.150429 -0.020070 2.248057 8 1 0 -2.105353 -0.020635 1.733988 9 1 0 -2.037899 -0.047702 4.210016 10 6 0 0.076919 -0.041849 5.817447 11 6 0 1.394697 -0.030558 6.568133 12 1 0 1.187844 -0.043095 7.636002 13 1 0 2.001491 -0.901038 6.305500 14 1 0 1.977489 0.860729 6.321495 15 8 0 -0.976102 -0.062286 6.426492 16 1 0 2.240323 0.008292 4.079189 17 1 0 2.176287 0.036249 1.635910 18 6 0 0.384484 -1.351035 -0.664291 19 6 0 -0.615242 -2.458957 -0.319529 20 1 0 -0.697184 -2.611552 0.758229 21 1 0 -1.612409 -2.215529 -0.700442 22 1 0 -0.312825 -3.407850 -0.769238 23 6 0 0.517218 -1.183794 -2.181563 24 1 0 1.263343 -0.427113 -2.437776 25 1 0 0.815079 -2.122205 -2.655651 26 1 0 -0.434808 -0.876748 -2.625788 27 1 0 1.364383 -1.645045 -0.269473 28 1 0 -0.988609 0.292365 -0.358977 29 1 0 0.701671 0.763214 -0.374423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509344 0.000000 3 C 2.525542 1.397843 0.000000 4 C 3.807865 2.426190 1.387835 0.000000 5 C 4.332611 2.823333 2.420895 1.398768 0.000000 6 C 3.814557 2.425776 2.771745 2.402815 1.398120 7 C 2.537376 1.398430 2.396171 2.771235 2.419187 8 H 2.739222 2.148781 3.381457 3.855709 3.397081 9 H 4.689490 3.410070 3.854193 3.378085 2.136420 10 C 5.827920 4.318634 3.809862 2.541988 1.495916 11 C 6.722901 5.249332 4.379485 2.991727 2.595054 12 H 7.736684 6.245072 5.445161 4.058536 3.489692 13 H 6.683814 5.272034 4.281074 2.959619 2.886271 14 H 6.686677 5.271434 4.280049 2.959274 2.886286 15 O 6.511328 5.029374 4.782678 3.633866 2.362123 16 H 4.659271 3.396993 2.134165 1.082645 2.158787 17 H 2.723262 2.150482 1.084794 2.139800 3.398131 18 C 1.547380 2.574474 3.278202 4.540822 5.166665 19 C 2.554682 3.124868 3.982296 4.981411 5.287374 20 H 2.811190 2.809237 3.563163 4.320078 4.472363 21 H 2.829301 3.527091 4.634451 5.618579 5.738008 22 H 3.505433 4.107093 4.782353 5.746857 6.124425 23 C 2.525150 3.896603 4.590915 5.929087 6.618650 24 H 2.766768 4.147461 4.649764 6.031337 6.871237 25 H 3.486285 4.730421 5.312556 6.600665 7.320348 26 H 2.793846 4.242499 5.178057 6.496047 7.019227 27 H 2.148062 2.758523 2.967837 4.184163 5.030327 28 H 1.094897 2.139586 3.401890 4.554313 4.815260 29 H 1.094974 2.132065 2.728813 4.068339 4.800727 6 7 8 9 10 6 C 0.000000 7 C 1.386045 0.000000 8 H 2.139380 1.084503 0.000000 9 H 1.082528 2.153520 2.477095 0.000000 10 C 2.491015 3.774573 4.630054 2.656374 0.000000 11 C 3.865559 5.014064 5.968200 4.164580 1.516639 12 H 4.620806 5.873500 6.758656 4.705616 2.131032 13 H 4.200462 5.212826 6.208059 4.629893 2.163418 14 H 4.198698 5.210813 6.204162 4.626762 2.163533 15 O 2.796691 4.182283 4.826648 2.457720 1.216637 16 H 3.391585 3.853706 4.938189 4.280588 2.775675 17 H 3.856473 3.383037 4.283141 4.938870 4.679605 18 C 4.740875 3.550943 3.704185 5.596917 6.619780 19 C 4.665305 3.581493 3.518916 5.324930 6.632041 20 H 3.884894 3.023375 3.106105 4.503961 5.726979 21 H 4.876985 3.705012 3.314664 5.384525 7.075421 22 H 5.605632 4.613318 4.577392 6.249755 7.407178 23 C 6.150239 4.874098 4.854107 6.976504 8.092099 24 H 6.534965 5.286682 5.377448 7.432045 8.348937 25 H 6.904180 5.685820 5.675777 7.718836 8.755921 26 H 6.353229 5.000038 4.746714 7.070038 8.499832 27 H 4.900065 3.911877 4.323381 5.847465 6.424826 28 H 4.008233 2.630670 2.392820 4.700250 6.276565 29 H 4.474956 3.304725 3.597109 5.401843 6.275165 11 12 13 14 15 11 C 0.000000 12 H 1.087791 0.000000 13 H 1.093119 1.779978 0.000000 14 H 1.093101 1.779990 1.762003 0.000000 15 O 2.375238 2.479102 3.095837 3.096236 0.000000 16 H 2.628961 3.709619 2.416688 2.413228 3.982487 17 H 4.994214 6.081482 4.765935 4.761722 5.735586 18 C 7.421061 8.441028 7.169044 7.498718 7.334253 19 C 7.574752 8.507525 7.291462 7.864208 7.168197 20 H 6.692718 7.579846 6.401634 7.082410 6.221394 21 H 8.163882 9.058542 7.991957 8.465124 7.472250 22 H 8.255831 9.177235 7.854431 8.587479 7.963119 23 C 8.868884 9.906337 8.620514 8.866480 8.808314 24 H 9.015593 10.081378 8.787170 8.882194 9.150052 25 H 9.475713 10.506178 9.121461 9.530910 9.483507 26 H 9.412296 10.422683 9.257649 9.428249 9.104950 27 H 7.025692 8.068082 6.647535 7.077829 7.267664 28 H 7.332754 8.292718 7.401362 7.331404 6.794742 29 H 7.022069 8.065569 7.005758 6.817077 7.053284 16 17 18 19 20 16 H 0.000000 17 H 2.444279 0.000000 18 C 5.271860 3.228938 0.000000 19 C 5.795713 4.224030 1.531602 0.000000 20 H 5.149883 4.004748 2.186886 1.091587 0.000000 21 H 6.529456 4.988312 2.176289 1.094848 1.766973 22 H 6.457231 4.882851 2.174337 1.092745 1.764930 23 C 6.602059 4.337524 1.532222 2.525010 3.486494 24 H 6.604158 4.200368 2.184325 3.484888 4.339342 25 H 7.206137 4.992926 2.178447 2.759835 3.765764 26 H 7.272987 5.080694 2.177995 2.802637 3.811819 27 H 4.734095 2.667662 1.096597 2.140998 2.498072 28 H 5.495818 3.749898 2.163184 2.776821 3.125030 29 H 4.772004 2.597000 2.157471 3.481330 3.824754 21 22 23 24 25 21 H 0.000000 22 H 1.765016 0.000000 23 C 2.791685 2.762256 0.000000 24 H 3.806141 3.762063 1.093121 0.000000 25 H 3.118373 2.546293 1.092747 1.766846 0.000000 26 H 2.624126 3.141360 1.094517 1.766702 1.764730 27 H 3.061450 2.484004 2.141618 2.488997 2.494647 28 H 2.606771 3.783727 2.787182 3.148070 3.789215 29 H 3.786048 4.310784 2.662822 2.447403 3.680015 26 27 28 29 26 H 0.000000 27 H 3.062612 0.000000 28 H 2.609972 3.049285 0.000000 29 H 3.008273 2.499983 1.754703 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329232 -0.081623 -0.880554 2 6 0 -0.844025 -0.034178 -0.615928 3 6 0 -0.137742 -1.202372 -0.315174 4 6 0 1.225442 -1.170403 -0.056734 5 6 0 1.929564 0.037668 -0.093193 6 6 0 1.228186 1.207999 -0.398375 7 6 0 -0.133277 1.169519 -0.655390 8 1 0 -0.657521 2.088290 -0.894504 9 1 0 1.775166 2.141616 -0.430619 10 6 0 3.398404 0.128095 0.175315 11 6 0 4.164333 -1.139462 0.502187 12 1 0 5.208824 -0.883402 0.665775 13 1 0 3.762977 -1.618210 1.399196 14 1 0 4.091157 -1.862092 -0.314710 15 8 0 3.973793 1.199261 0.133645 16 1 0 1.738570 -2.096604 0.169034 17 1 0 -0.661671 -2.151909 -0.289530 18 6 0 -3.205682 -0.279275 0.379270 19 6 0 -3.082445 0.892546 1.357764 20 1 0 -2.050700 1.047085 1.678983 21 1 0 -3.433151 1.822086 0.897704 22 1 0 -3.687642 0.717482 2.250614 23 6 0 -4.666294 -0.506744 -0.023934 24 1 0 -4.769661 -1.370567 -0.685779 25 1 0 -5.293703 -0.680047 0.853801 26 1 0 -5.067127 0.365582 -0.549623 27 1 0 -2.850610 -1.183414 0.888173 28 1 0 -2.639774 0.840258 -1.383047 29 1 0 -2.538876 -0.900866 -1.576153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2542315 0.3337134 0.3156910 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.1625325844 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.48D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.90D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146498/Gau-2732526.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000259 -0.000001 -0.000039 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.316463029 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0045 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 -0.000016596 0.000020026 0.000003401 2 6 0.000207156 0.000007933 -0.000004180 3 6 -0.000098771 0.000017592 -0.000156932 4 6 -0.000008994 -0.000004878 0.000126405 5 6 -0.000011629 -0.000009296 -0.000065693 6 6 0.000011745 -0.000000882 -0.000070661 7 6 -0.000104322 -0.000026040 0.000162027 8 1 0.000010525 0.000005601 -0.000010901 9 1 -0.000020547 0.000001168 -0.000012858 10 6 -0.000002253 0.000029216 0.000093356 11 6 0.000004990 -0.000020037 -0.000028517 12 1 -0.000000474 -0.000000696 0.000000931 13 1 -0.000001783 0.000003890 0.000011296 14 1 -0.000009620 0.000002953 0.000007477 15 8 0.000060282 -0.000005083 -0.000060919 16 1 -0.000026988 -0.000000686 0.000004913 17 1 0.000007323 0.000001385 0.000002840 18 6 -0.000017003 -0.000021318 0.000003411 19 6 0.000003283 0.000003643 -0.000001461 20 1 0.000001305 -0.000002763 -0.000000892 21 1 -0.000000260 -0.000000205 -0.000001111 22 1 0.000000992 0.000000594 -0.000000383 23 6 -0.000002770 0.000001421 -0.000004248 24 1 -0.000000065 -0.000000793 0.000000124 25 1 -0.000000048 -0.000000275 -0.000000453 26 1 -0.000000266 0.000000237 -0.000000450 27 1 0.000000721 0.000003861 0.000006240 28 1 0.000003410 0.000013121 -0.000002420 29 1 0.000010659 -0.000019690 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207156 RMS 0.000043373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115665 RMS 0.000021174 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.20D-06 DEPred=-3.80D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-03 DXNew= 5.0057D-01 2.6269D-02 Trust test= 1.10D+00 RLast= 8.76D-03 DXMaxT set to 2.98D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00340 0.00348 0.00543 0.00587 Eigenvalues --- 0.00819 0.01503 0.01720 0.02096 0.02137 Eigenvalues --- 0.02165 0.02183 0.02188 0.02195 0.02224 Eigenvalues --- 0.03454 0.03616 0.03826 0.04694 0.04874 Eigenvalues --- 0.05351 0.05414 0.05437 0.05511 0.05549 Eigenvalues --- 0.07046 0.07400 0.09654 0.12735 0.13054 Eigenvalues --- 0.15903 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16087 Eigenvalues --- 0.16237 0.16452 0.16651 0.17006 0.21667 Eigenvalues --- 0.21989 0.22978 0.23593 0.24214 0.24720 Eigenvalues --- 0.25031 0.27859 0.28308 0.29225 0.29277 Eigenvalues --- 0.30836 0.31428 0.33902 0.34081 0.34241 Eigenvalues --- 0.34247 0.34251 0.34290 0.34459 0.34490 Eigenvalues --- 0.34499 0.34500 0.34573 0.34626 0.35073 Eigenvalues --- 0.35408 0.35471 0.35672 0.36649 0.38220 Eigenvalues --- 0.42818 0.43260 0.45974 0.46852 0.47971 Eigenvalues --- 0.95974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.52786984D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77002 -0.37140 -0.09405 -0.28666 -0.01790 Iteration 1 RMS(Cart)= 0.00220063 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85225 -0.00000 0.00003 -0.00003 0.00000 2.85225 R2 2.92412 0.00001 0.00005 0.00002 0.00006 2.92419 R3 2.06906 0.00000 0.00001 -0.00000 0.00001 2.06907 R4 2.06920 -0.00001 -0.00004 -0.00000 -0.00004 2.06916 R5 2.64154 -0.00011 -0.00080 0.00031 -0.00049 2.64105 R6 2.64265 0.00012 0.00059 -0.00009 0.00050 2.64315 R7 2.62263 0.00009 0.00064 -0.00024 0.00040 2.62303 R8 2.04996 0.00000 0.00007 -0.00004 0.00002 2.04999 R9 2.64329 -0.00005 -0.00051 0.00025 -0.00026 2.64303 R10 2.04590 -0.00002 -0.00042 0.00032 -0.00010 2.04580 R11 2.64206 0.00000 0.00092 -0.00080 0.00012 2.64219 R12 2.82687 0.00002 0.00110 -0.00094 0.00016 2.82703 R13 2.61924 -0.00009 -0.00064 0.00022 -0.00041 2.61883 R14 2.04568 0.00001 0.00012 -0.00005 0.00006 2.04574 R15 2.04941 -0.00000 -0.00006 0.00004 -0.00002 2.04939 R16 2.86603 -0.00001 0.00025 -0.00033 -0.00008 2.86595 R17 2.29911 -0.00008 -0.00041 0.00023 -0.00018 2.29893 R18 2.05563 0.00000 -0.00008 0.00006 -0.00002 2.05561 R19 2.06570 -0.00001 -0.00004 0.00001 -0.00002 2.06567 R20 2.06566 -0.00000 -0.00002 0.00002 -0.00000 2.06566 R21 2.89431 -0.00001 -0.00000 -0.00003 -0.00003 2.89428 R22 2.89548 0.00000 0.00001 0.00001 0.00002 2.89550 R23 2.07227 0.00000 -0.00001 0.00002 0.00001 2.07228 R24 2.06280 -0.00000 -0.00000 -0.00000 -0.00000 2.06280 R25 2.06896 0.00000 0.00002 -0.00001 0.00000 2.06897 R26 2.06499 0.00000 -0.00001 0.00001 0.00000 2.06499 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.06834 0.00000 0.00001 -0.00000 0.00000 2.06834 A1 2.00272 -0.00001 0.00002 -0.00007 -0.00005 2.00267 A2 1.91037 0.00000 0.00004 0.00003 0.00008 1.91045 A3 1.90001 0.00001 0.00004 -0.00001 0.00003 1.90003 A4 1.89711 0.00000 0.00001 0.00002 0.00003 1.89714 A5 1.88936 -0.00000 -0.00012 0.00000 -0.00012 1.88924 A6 1.85887 0.00000 0.00002 0.00003 0.00004 1.85891 A7 2.10440 0.00002 0.00005 0.00010 0.00014 2.10454 A8 2.12026 -0.00002 -0.00012 -0.00006 -0.00018 2.12008 A9 2.05851 0.00000 0.00007 -0.00004 0.00004 2.05855 A10 2.11426 -0.00002 -0.00003 -0.00010 -0.00013 2.11413 A11 2.08583 0.00002 0.00003 0.00012 0.00016 2.08599 A12 2.08307 0.00000 -0.00000 -0.00002 -0.00002 2.08304 A13 2.10538 0.00001 0.00019 -0.00015 0.00004 2.10543 A14 2.07678 0.00001 0.00004 0.00001 0.00006 2.07683 A15 2.10101 -0.00002 -0.00023 0.00013 -0.00010 2.10091 A16 2.06703 0.00001 -0.00032 0.00041 0.00010 2.06712 A17 2.14338 -0.00005 -0.00105 0.00078 -0.00027 2.14311 A18 2.07277 0.00004 0.00137 -0.00119 0.00018 2.07295 A19 2.10598 -0.00001 0.00012 -0.00024 -0.00012 2.10586 A20 2.06571 0.00003 -0.00007 0.00024 0.00017 2.06587 A21 2.11150 -0.00002 -0.00005 -0.00000 -0.00005 2.11145 A22 2.11519 0.00001 -0.00004 0.00012 0.00008 2.11527 A23 2.08260 -0.00002 -0.00036 0.00014 -0.00022 2.08237 A24 2.08540 0.00001 0.00040 -0.00026 0.00014 2.08554 A25 2.07606 0.00002 0.00047 -0.00037 0.00003 2.07609 A26 2.10767 -0.00004 -0.00042 0.00025 -0.00025 2.10742 A27 2.09946 0.00002 0.00017 0.00012 0.00022 2.09967 A28 1.89715 -0.00000 0.00102 -0.00109 -0.00007 1.89708 A29 1.93635 0.00001 -0.00020 0.00034 0.00014 1.93649 A30 1.93653 -0.00001 -0.00033 0.00029 -0.00004 1.93649 A31 1.90947 -0.00001 -0.00030 0.00023 -0.00007 1.90941 A32 1.90952 -0.00000 -0.00030 0.00021 -0.00010 1.90942 A33 1.87459 0.00000 0.00009 0.00005 0.00013 1.87472 A34 1.95718 0.00001 0.00018 -0.00002 0.00016 1.95734 A35 1.92266 -0.00001 -0.00006 0.00000 -0.00005 1.92261 A36 1.87523 -0.00001 -0.00013 0.00001 -0.00012 1.87511 A37 1.93735 -0.00001 -0.00003 0.00000 -0.00003 1.93732 A38 1.88418 -0.00000 0.00001 -0.00002 -0.00001 1.88417 A39 1.88429 0.00001 0.00002 0.00003 0.00005 1.88434 A40 1.95235 0.00000 0.00002 0.00001 0.00003 1.95239 A41 1.93408 0.00000 0.00002 -0.00000 0.00002 1.93410 A42 1.93357 -0.00000 -0.00004 -0.00002 -0.00006 1.93351 A43 1.88201 0.00000 0.00004 -0.00001 0.00004 1.88205 A44 1.88148 -0.00000 -0.00004 0.00001 -0.00003 1.88145 A45 1.87753 0.00000 -0.00002 0.00001 -0.00001 1.87752 A46 1.94635 -0.00000 -0.00001 0.00001 -0.00000 1.94635 A47 1.93852 0.00000 -0.00000 0.00000 0.00000 1.93853 A48 1.93604 0.00000 0.00001 -0.00001 0.00000 1.93604 A49 1.88253 -0.00000 -0.00001 0.00000 -0.00000 1.88253 A50 1.88009 -0.00000 0.00000 -0.00001 -0.00000 1.88009 A51 1.87750 -0.00000 0.00000 -0.00000 0.00000 1.87750 D1 1.30066 0.00001 0.00287 0.00056 0.00343 1.30409 D2 -1.83491 0.00001 0.00304 0.00062 0.00366 -1.83125 D3 -2.84463 0.00001 0.00292 0.00056 0.00348 -2.84115 D4 0.30299 0.00001 0.00309 0.00062 0.00372 0.30670 D5 -0.81924 0.00002 0.00299 0.00061 0.00359 -0.81565 D6 2.32838 0.00002 0.00316 0.00067 0.00383 2.33220 D7 1.11141 0.00000 -0.00006 -0.00031 -0.00037 1.11104 D8 -3.00472 -0.00000 -0.00002 -0.00031 -0.00034 -3.00505 D9 -0.95627 -0.00000 -0.00010 -0.00028 -0.00037 -0.95664 D10 -1.03363 0.00000 -0.00014 -0.00032 -0.00046 -1.03408 D11 1.13343 -0.00000 -0.00009 -0.00033 -0.00042 1.13301 D12 -3.10130 -0.00000 -0.00017 -0.00029 -0.00046 -3.10176 D13 -3.04607 0.00000 -0.00010 -0.00036 -0.00046 -3.04653 D14 -0.87901 -0.00000 -0.00006 -0.00037 -0.00042 -0.87944 D15 1.16944 -0.00000 -0.00013 -0.00033 -0.00046 1.16898 D16 -3.13024 0.00000 0.00020 0.00006 0.00026 -3.12997 D17 0.01859 0.00000 0.00014 0.00010 0.00025 0.01884 D18 0.00554 0.00000 0.00003 0.00000 0.00004 0.00558 D19 -3.12882 0.00000 -0.00002 0.00004 0.00002 -3.12880 D20 3.13031 -0.00000 -0.00019 -0.00006 -0.00025 3.13005 D21 -0.01457 -0.00000 -0.00026 -0.00010 -0.00037 -0.01493 D22 -0.00542 -0.00000 -0.00002 -0.00000 -0.00003 -0.00544 D23 3.13290 -0.00000 -0.00010 -0.00005 -0.00014 3.13276 D24 -0.00173 -0.00000 -0.00004 0.00002 -0.00002 -0.00175 D25 -3.13785 0.00000 -0.00004 0.00005 0.00001 -3.13784 D26 3.13264 -0.00000 0.00002 -0.00002 0.00000 3.13264 D27 -0.00348 0.00000 0.00001 0.00001 0.00002 -0.00345 D28 -0.00233 0.00000 0.00003 -0.00005 -0.00001 -0.00234 D29 -3.14006 0.00000 0.00000 0.00004 0.00005 -3.14002 D30 3.13371 -0.00000 0.00004 -0.00008 -0.00004 3.13368 D31 -0.00402 0.00000 0.00001 0.00001 0.00002 -0.00400 D32 0.00245 -0.00000 -0.00002 0.00005 0.00002 0.00248 D33 -3.13688 0.00000 0.00001 0.00007 0.00008 -3.13680 D34 3.14035 -0.00000 -0.00000 -0.00003 -0.00004 3.14031 D35 0.00101 0.00000 0.00003 -0.00001 0.00002 0.00103 D36 -0.00030 -0.00000 0.00018 -0.00013 0.00005 -0.00025 D37 -3.14156 0.00000 0.00047 -0.00018 0.00029 -3.14128 D38 -3.13803 -0.00000 0.00016 -0.00004 0.00012 -3.13791 D39 0.00390 0.00000 0.00044 -0.00009 0.00035 0.00425 D40 0.00147 0.00000 0.00002 -0.00002 -0.00000 0.00147 D41 -3.13684 0.00000 0.00009 0.00002 0.00011 -3.13673 D42 3.14075 -0.00000 -0.00001 -0.00005 -0.00006 3.14069 D43 0.00244 0.00000 0.00006 -0.00000 0.00006 0.00250 D44 3.14150 0.00000 0.00066 -0.00004 0.00062 -3.14106 D45 -1.04137 0.00000 0.00082 -0.00024 0.00058 -1.04079 D46 1.04103 0.00001 0.00058 0.00023 0.00081 1.04184 D47 -0.00042 -0.00000 0.00038 0.00001 0.00039 -0.00003 D48 2.09990 -0.00001 0.00054 -0.00019 0.00035 2.10024 D49 -2.10090 0.00001 0.00030 0.00027 0.00058 -2.10032 D50 -1.01417 -0.00000 -0.00013 -0.00008 -0.00021 -1.01438 D51 1.08660 0.00000 -0.00004 -0.00008 -0.00013 1.08647 D52 -3.11391 -0.00000 -0.00007 -0.00009 -0.00016 -3.11407 D53 3.11016 -0.00000 -0.00016 -0.00008 -0.00024 3.10992 D54 -1.07226 0.00000 -0.00007 -0.00008 -0.00015 -1.07241 D55 1.01042 0.00000 -0.00010 -0.00008 -0.00018 1.01023 D56 1.04820 -0.00000 -0.00018 -0.00010 -0.00027 1.04793 D57 -3.13421 -0.00000 -0.00009 -0.00010 -0.00019 -3.13440 D58 -1.05154 -0.00000 -0.00012 -0.00010 -0.00022 -1.05176 D59 1.00948 -0.00000 -0.00010 0.00000 -0.00010 1.00938 D60 3.10989 -0.00000 -0.00012 0.00001 -0.00011 3.10979 D61 -1.08614 -0.00000 -0.00011 0.00001 -0.00010 -1.08624 D62 -3.09524 0.00000 0.00006 -0.00001 0.00004 -3.09520 D63 -0.99483 0.00000 0.00004 -0.00000 0.00004 -0.99479 D64 1.09233 0.00000 0.00005 -0.00001 0.00004 1.09237 D65 -1.03335 0.00000 0.00006 -0.00002 0.00004 -1.03330 D66 1.06706 0.00000 0.00005 -0.00001 0.00004 1.06710 D67 -3.12896 0.00000 0.00006 -0.00002 0.00004 -3.12892 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007665 0.001800 NO RMS Displacement 0.002201 0.001200 NO Predicted change in Energy=-1.871910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008757 -0.000353 -0.009961 2 6 0 0.031988 -0.001194 1.499206 3 6 0 1.245908 0.011553 2.191648 4 6 0 1.280768 -0.002878 3.579182 5 6 0 0.095717 -0.028566 4.321587 6 6 0 -1.121212 -0.036432 3.633154 7 6 0 -1.149400 -0.022095 2.247689 8 1 0 -2.103999 -0.023941 1.733046 9 1 0 -2.037797 -0.051759 4.208981 10 6 0 0.076897 -0.042981 5.817401 11 6 0 1.394468 -0.029631 6.568332 12 1 0 1.187360 -0.043474 7.636126 13 1 0 2.003168 -0.898621 6.305227 14 1 0 1.975375 0.863152 6.322665 15 8 0 -0.976254 -0.065654 6.425950 16 1 0 2.240362 0.011255 4.080163 17 1 0 2.177553 0.039906 1.636635 18 6 0 0.383905 -1.351510 -0.664274 19 6 0 -0.617563 -2.457814 -0.319445 20 1 0 -0.699544 -2.610444 0.758303 21 1 0 -1.614401 -2.212750 -0.700173 22 1 0 -0.316734 -3.407131 -0.769326 23 6 0 0.516804 -1.184546 -2.181575 24 1 0 1.264149 -0.429100 -2.437870 25 1 0 0.813094 -2.123460 -2.655651 26 1 0 -0.434750 -0.875954 -2.625744 27 1 0 1.363343 -1.647071 -0.269458 28 1 0 -0.986124 0.294581 -0.359303 29 1 0 0.705118 0.762044 -0.374318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509345 0.000000 3 C 2.525424 1.397584 0.000000 4 C 3.807882 2.426057 1.388047 0.000000 5 C 4.332512 2.823233 2.420989 1.398631 0.000000 6 C 3.814501 2.425871 2.771913 2.402820 1.398184 7 C 2.537476 1.398693 2.396200 2.771093 2.418969 8 H 2.739045 2.148870 3.381339 3.855555 3.396957 9 H 4.689402 3.410198 3.854395 3.378151 2.136610 10 C 5.827916 4.318631 3.809940 2.541758 1.496002 11 C 6.722722 5.249115 4.379399 2.991431 2.595115 12 H 7.736511 6.244875 5.445071 4.058222 3.489710 13 H 6.683275 5.271506 4.280584 2.958976 2.886208 14 H 6.686956 5.271585 4.280496 2.959592 2.886623 15 O 6.511180 5.029266 4.782602 3.633480 2.361957 16 H 4.659325 3.396824 2.134345 1.082591 2.158559 17 H 2.723339 2.150355 1.084807 2.139987 3.398190 18 C 1.547413 2.574460 3.279830 4.542036 5.166434 19 C 2.554834 3.124803 3.984456 4.982938 5.286700 20 H 2.811494 2.809318 3.565689 4.321851 4.471636 21 H 2.829441 3.526875 4.635895 5.619468 5.737006 22 H 3.505527 4.107098 4.785041 5.748954 6.123905 23 C 2.525140 3.896603 4.592094 5.930118 6.618513 24 H 2.766691 4.147516 4.650478 6.032153 6.871384 25 H 3.486290 4.730431 5.314313 6.602177 7.320182 26 H 2.793868 4.242436 5.178759 6.496643 7.018894 27 H 2.148005 2.758549 2.970163 4.185955 5.030321 28 H 1.094904 2.139647 3.401385 4.554003 4.815136 29 H 1.094954 2.132071 2.727613 4.067757 4.800829 6 7 8 9 10 6 C 0.000000 7 C 1.385826 0.000000 8 H 2.139261 1.084491 0.000000 9 H 1.082561 2.153321 2.476976 0.000000 10 C 2.491273 3.774531 4.630186 2.656882 0.000000 11 C 3.865743 5.013908 5.968190 4.165030 1.516598 12 H 4.620968 5.873343 6.758682 4.706064 2.130937 13 H 4.200607 5.212543 6.207957 4.630424 2.163473 14 H 4.198997 5.210884 6.204259 4.627124 2.163467 15 O 2.796708 4.182074 4.826686 2.458052 1.216541 16 H 3.391501 3.853513 4.937983 4.280562 2.775161 17 H 3.856653 3.383172 4.283114 4.939083 4.679576 18 C 4.739483 3.549351 3.701249 5.594873 6.619563 19 C 4.662595 3.578513 3.513680 5.320978 6.631333 20 H 3.881767 3.019966 3.100422 4.499441 5.726186 21 H 4.874148 3.702038 3.309251 5.380422 7.074402 22 H 5.602734 4.610226 4.571887 6.245328 7.406580 23 C 6.149173 4.872977 4.851790 6.974840 8.091990 24 H 6.534637 5.286335 5.376348 7.431411 8.349141 25 H 6.902630 5.684176 5.672572 7.716391 8.755740 26 H 6.352152 4.999015 4.744615 7.068417 8.499548 27 H 4.898730 3.910301 4.320537 5.845442 6.424788 28 H 4.008432 2.631226 2.393538 4.700551 6.276594 29 H 4.475811 3.305909 3.598597 5.403007 6.275358 11 12 13 14 15 11 C 0.000000 12 H 1.087782 0.000000 13 H 1.093108 1.779919 0.000000 14 H 1.093099 1.779921 1.762079 0.000000 15 O 2.375267 2.479162 3.096024 3.096040 0.000000 16 H 2.628345 3.709000 2.415584 2.413455 3.981865 17 H 4.993966 6.081227 4.765186 4.762089 5.735432 18 C 7.421536 8.441158 7.169454 7.500322 7.333126 19 C 7.575343 8.507520 7.292846 7.865734 7.165992 20 H 6.693424 7.579855 6.403387 7.084010 6.218903 21 H 8.163974 9.058118 7.993083 8.465691 7.469865 22 H 8.256934 9.177588 7.856454 8.589844 7.960680 23 C 8.869329 9.906510 8.620722 8.868066 8.807419 24 H 9.015999 10.081667 8.786829 8.883847 9.149799 25 H 9.476497 10.506527 9.122163 9.533148 9.482184 26 H 9.412404 10.422583 9.257765 9.429063 9.104009 27 H 7.026554 8.068504 6.648010 7.080388 7.266573 28 H 7.332425 8.292479 7.401052 7.330924 6.794816 29 H 7.021563 8.065274 7.004218 6.817138 7.053776 16 17 18 19 20 16 H 0.000000 17 H 2.444503 0.000000 18 C 5.273827 3.232244 0.000000 19 C 5.798327 4.228184 1.531586 0.000000 20 H 5.152778 4.009179 2.186893 1.091584 0.000000 21 H 6.531234 4.991397 2.176292 1.094849 1.766996 22 H 6.460778 4.887963 2.174283 1.092746 1.764909 23 C 6.603783 4.340058 1.532234 2.524981 3.486484 24 H 6.605427 4.201889 2.184334 3.484861 4.339341 25 H 7.208696 4.996562 2.178461 2.759789 3.765675 26 H 7.274102 5.082402 2.178007 2.802627 3.811869 27 H 4.736920 2.672456 1.096602 2.140980 2.497976 28 H 5.495393 3.749331 2.163238 2.777248 3.125754 29 H 4.771065 2.594896 2.157397 3.481377 3.824864 21 22 23 24 25 21 H 0.000000 22 H 1.765012 0.000000 23 C 2.791735 2.762086 0.000000 24 H 3.806186 3.761901 1.093120 0.000000 25 H 3.118428 2.546084 1.092747 1.766844 0.000000 26 H 2.624199 3.141189 1.094518 1.766702 1.764732 27 H 3.061448 2.484016 2.141670 2.489037 2.494722 28 H 2.607227 3.784028 2.786984 3.147679 3.789105 29 H 3.786258 4.310711 2.662865 2.447363 3.679982 26 27 28 29 26 H 0.000000 27 H 3.062653 0.000000 28 H 2.609774 3.049275 0.000000 29 H 3.008530 2.499618 1.754721 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329216 -0.086401 -0.880261 2 6 0 -0.843996 -0.037641 -0.615933 3 6 0 -0.136949 -1.204589 -0.313349 4 6 0 1.226405 -1.170958 -0.054875 5 6 0 1.929414 0.037543 -0.093256 6 6 0 1.227120 1.206893 -0.400379 7 6 0 -0.134086 1.166791 -0.657329 8 1 0 -0.659242 2.084599 -0.898079 9 1 0 1.773256 2.140986 -0.434202 10 6 0 3.398273 0.129272 0.175182 11 6 0 4.164980 -1.137271 0.503965 12 1 0 5.209158 -0.880138 0.667808 13 1 0 3.763637 -1.615351 1.401322 14 1 0 4.092945 -1.860818 -0.312219 15 8 0 3.972662 1.200810 0.132105 16 1 0 1.740395 -2.096252 0.172389 17 1 0 -0.660003 -2.154579 -0.286173 18 6 0 -3.205574 -0.277664 0.380652 19 6 0 -3.081997 0.898733 1.353571 20 1 0 -2.050239 1.054437 1.674178 21 1 0 -3.432384 1.826206 0.889115 22 1 0 -3.687324 0.728061 2.247184 23 6 0 -4.666295 -0.506676 -0.021330 24 1 0 -4.769945 -1.373618 -0.679039 25 1 0 -5.293670 -0.675633 0.857277 26 1 0 -5.066953 0.363236 -0.551137 27 1 0 -2.850625 -1.179456 0.893799 28 1 0 -2.639832 0.832882 -1.387461 29 1 0 -2.538944 -0.909238 -1.571547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2541123 0.3337653 0.3156923 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.1749831158 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.48D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.93D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146498/Gau-2732526.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001462 -0.000016 -0.000062 Ang= 0.17 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(RB3LYP) = -542.316463479 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0045 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 -0.000009592 0.000015821 0.000007411 2 6 -0.000023868 0.000003498 -0.000013337 3 6 0.000007598 0.000010077 0.000024970 4 6 -0.000003472 -0.000001228 -0.000021462 5 6 0.000013026 0.000002776 0.000003765 6 6 0.000001454 -0.000001268 0.000039507 7 6 0.000004210 -0.000011696 -0.000041899 8 1 -0.000001390 0.000003747 -0.000004845 9 1 0.000008163 0.000000912 -0.000010362 10 6 0.000029691 -0.000009493 -0.000066227 11 6 0.000004188 -0.000005813 0.000007632 12 1 -0.000001696 0.000000691 0.000012303 13 1 -0.000002030 0.000006878 0.000001338 14 1 -0.000002541 -0.000001818 0.000000870 15 8 -0.000035335 0.000005948 0.000050758 16 1 0.000008624 0.000000161 0.000006537 17 1 -0.000000752 0.000000492 0.000002893 18 6 -0.000010650 -0.000016640 0.000002677 19 6 0.000001367 -0.000000233 -0.000001311 20 1 -0.000000334 -0.000001590 -0.000003223 21 1 -0.000000765 -0.000000647 0.000000422 22 1 0.000000238 0.000000358 -0.000001247 23 6 -0.000000115 0.000001663 -0.000000305 24 1 0.000000187 -0.000000043 -0.000000172 25 1 0.000000226 -0.000000136 0.000000389 26 1 -0.000000077 -0.000000083 0.000000821 27 1 0.000002193 0.000002196 0.000002942 28 1 0.000003450 0.000006701 0.000000362 29 1 0.000008003 -0.000011232 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066227 RMS 0.000013836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055848 RMS 0.000008200 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.50D-07 DEPred=-1.87D-07 R= 2.40D+00 Trust test= 2.40D+00 RLast= 9.21D-03 DXMaxT set to 2.98D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00232 0.00314 0.00340 0.00355 0.00549 Eigenvalues --- 0.00819 0.01501 0.01719 0.02093 0.02134 Eigenvalues --- 0.02163 0.02183 0.02188 0.02194 0.02224 Eigenvalues --- 0.03451 0.03630 0.03819 0.04697 0.04869 Eigenvalues --- 0.05349 0.05411 0.05438 0.05511 0.05548 Eigenvalues --- 0.07051 0.07393 0.09637 0.12668 0.13046 Eigenvalues --- 0.15746 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16089 Eigenvalues --- 0.16314 0.16404 0.16572 0.17003 0.21974 Eigenvalues --- 0.22009 0.22969 0.23694 0.24132 0.24783 Eigenvalues --- 0.25729 0.27808 0.29191 0.29224 0.29275 Eigenvalues --- 0.31089 0.31450 0.33885 0.34086 0.34234 Eigenvalues --- 0.34247 0.34252 0.34290 0.34459 0.34487 Eigenvalues --- 0.34499 0.34500 0.34571 0.34627 0.35108 Eigenvalues --- 0.35410 0.35476 0.35726 0.36929 0.39450 Eigenvalues --- 0.42913 0.43345 0.46003 0.47100 0.48065 Eigenvalues --- 0.98491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.11598474D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21380 0.02247 -0.15919 -0.01907 -0.04259 RFO-DIIS coefs: -0.01543 Iteration 1 RMS(Cart)= 0.00098759 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85225 -0.00001 0.00001 -0.00003 -0.00002 2.85223 R2 2.92419 0.00001 0.00003 0.00002 0.00004 2.92423 R3 2.06907 -0.00000 0.00001 -0.00001 -0.00000 2.06907 R4 2.06916 -0.00000 -0.00002 0.00000 -0.00001 2.06915 R5 2.64105 0.00002 -0.00027 0.00021 -0.00007 2.64098 R6 2.64315 -0.00002 0.00024 -0.00017 0.00007 2.64322 R7 2.62303 -0.00001 0.00021 -0.00015 0.00006 2.62309 R8 2.04999 -0.00000 0.00002 -0.00002 0.00000 2.04999 R9 2.64303 0.00000 -0.00017 0.00013 -0.00005 2.64298 R10 2.04580 0.00001 -0.00010 0.00009 -0.00000 2.04580 R11 2.64219 0.00000 0.00021 -0.00018 0.00003 2.64222 R12 2.82703 0.00001 0.00024 -0.00018 0.00006 2.82709 R13 2.61883 0.00003 -0.00023 0.00020 -0.00003 2.61880 R14 2.04574 -0.00001 0.00004 -0.00005 -0.00001 2.04573 R15 2.04939 0.00000 -0.00002 0.00002 0.00000 2.04939 R16 2.86595 0.00001 0.00001 0.00001 0.00001 2.86597 R17 2.29893 0.00006 -0.00013 0.00014 0.00000 2.29893 R18 2.05561 0.00001 -0.00003 0.00005 0.00002 2.05563 R19 2.06567 -0.00001 -0.00000 -0.00002 -0.00002 2.06565 R20 2.06566 -0.00000 0.00000 -0.00001 -0.00001 2.06565 R21 2.89428 -0.00000 -0.00001 -0.00000 -0.00001 2.89427 R22 2.89550 -0.00000 0.00001 -0.00000 0.00000 2.89551 R23 2.07228 0.00000 0.00000 0.00001 0.00001 2.07228 R24 2.06280 -0.00000 -0.00000 -0.00000 -0.00001 2.06279 R25 2.06897 0.00000 0.00000 -0.00000 0.00000 2.06897 R26 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R27 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R28 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.06834 -0.00000 0.00000 -0.00000 0.00000 2.06834 A1 2.00267 -0.00000 -0.00001 -0.00001 -0.00002 2.00266 A2 1.91045 0.00000 0.00004 -0.00000 0.00004 1.91049 A3 1.90003 0.00000 0.00000 -0.00000 -0.00000 1.90003 A4 1.89714 0.00000 0.00001 0.00001 0.00003 1.89716 A5 1.88924 -0.00001 -0.00006 -0.00001 -0.00007 1.88916 A6 1.85891 0.00000 0.00001 0.00001 0.00003 1.85894 A7 2.10454 0.00001 0.00005 -0.00000 0.00005 2.10459 A8 2.12008 -0.00000 -0.00008 0.00003 -0.00004 2.12004 A9 2.05855 -0.00000 0.00003 -0.00003 -0.00000 2.05854 A10 2.11413 0.00001 -0.00004 0.00004 0.00000 2.11413 A11 2.08599 -0.00000 0.00005 -0.00003 0.00002 2.08601 A12 2.08304 -0.00001 -0.00001 -0.00001 -0.00003 2.08302 A13 2.10543 -0.00000 0.00004 -0.00003 0.00001 2.10543 A14 2.07683 0.00000 0.00013 -0.00008 0.00004 2.07688 A15 2.10091 -0.00000 -0.00017 0.00012 -0.00005 2.10086 A16 2.06712 -0.00001 -0.00002 0.00001 -0.00000 2.06712 A17 2.14311 0.00001 -0.00050 0.00043 -0.00007 2.14304 A18 2.07295 -0.00000 0.00052 -0.00045 0.00007 2.07302 A19 2.10586 0.00001 -0.00002 0.00003 0.00000 2.10586 A20 2.06587 0.00000 0.00014 -0.00007 0.00007 2.06594 A21 2.11145 -0.00001 -0.00011 0.00004 -0.00007 2.11138 A22 2.11527 -0.00001 0.00001 -0.00002 -0.00001 2.11526 A23 2.08237 0.00000 -0.00012 0.00007 -0.00005 2.08232 A24 2.08554 0.00001 0.00011 -0.00005 0.00006 2.08560 A25 2.07609 0.00002 0.00004 0.00004 0.00007 2.07616 A26 2.10742 0.00002 -0.00014 0.00016 0.00001 2.10743 A27 2.09967 -0.00004 0.00014 -0.00020 -0.00008 2.09960 A28 1.89708 0.00000 0.00014 -0.00015 -0.00000 1.89708 A29 1.93649 0.00000 0.00000 0.00005 0.00005 1.93655 A30 1.93649 -0.00000 -0.00006 0.00003 -0.00003 1.93646 A31 1.90941 -0.00000 -0.00006 0.00005 -0.00001 1.90940 A32 1.90942 -0.00000 -0.00007 0.00004 -0.00003 1.90939 A33 1.87472 -0.00000 0.00005 -0.00003 0.00002 1.87474 A34 1.95734 0.00001 0.00008 0.00002 0.00010 1.95744 A35 1.92261 -0.00001 -0.00003 -0.00001 -0.00004 1.92257 A36 1.87511 -0.00000 -0.00005 0.00000 -0.00005 1.87505 A37 1.93732 -0.00000 -0.00002 -0.00000 -0.00002 1.93730 A38 1.88417 -0.00000 0.00000 0.00001 0.00001 1.88418 A39 1.88434 0.00000 0.00001 -0.00001 0.00001 1.88434 A40 1.95239 0.00000 0.00001 0.00001 0.00002 1.95241 A41 1.93410 0.00000 0.00001 0.00000 0.00001 1.93412 A42 1.93351 -0.00000 -0.00002 -0.00001 -0.00003 1.93348 A43 1.88205 -0.00000 0.00002 -0.00001 0.00001 1.88206 A44 1.88145 -0.00000 -0.00002 0.00000 -0.00001 1.88144 A45 1.87752 -0.00000 -0.00001 -0.00000 -0.00001 1.87752 A46 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A47 1.93853 -0.00000 -0.00000 0.00000 0.00000 1.93853 A48 1.93604 -0.00000 0.00000 -0.00001 -0.00001 1.93603 A49 1.88253 -0.00000 -0.00000 0.00000 -0.00000 1.88253 A50 1.88009 0.00000 0.00000 -0.00000 0.00000 1.88009 A51 1.87750 0.00000 0.00000 0.00000 0.00000 1.87751 D1 1.30409 0.00000 0.00143 0.00005 0.00148 1.30557 D2 -1.83125 0.00001 0.00152 0.00006 0.00158 -1.82967 D3 -2.84115 0.00001 0.00147 0.00006 0.00153 -2.83961 D4 0.30670 0.00001 0.00156 0.00007 0.00163 0.30833 D5 -0.81565 0.00001 0.00151 0.00007 0.00159 -0.81406 D6 2.33220 0.00001 0.00160 0.00008 0.00169 2.33389 D7 1.11104 0.00000 -0.00004 0.00016 0.00012 1.11115 D8 -3.00505 0.00000 -0.00002 0.00016 0.00013 -3.00492 D9 -0.95664 0.00000 -0.00006 0.00014 0.00009 -0.95656 D10 -1.03408 0.00000 -0.00010 0.00015 0.00006 -1.03403 D11 1.13301 -0.00000 -0.00008 0.00015 0.00007 1.13308 D12 -3.10176 -0.00000 -0.00011 0.00014 0.00002 -3.10174 D13 -3.04653 0.00000 -0.00009 0.00014 0.00005 -3.04648 D14 -0.87944 -0.00000 -0.00007 0.00014 0.00006 -0.87937 D15 1.16898 -0.00000 -0.00010 0.00012 0.00002 1.16900 D16 -3.12997 0.00000 0.00011 0.00003 0.00013 -3.12984 D17 0.01884 0.00000 0.00009 0.00003 0.00011 0.01895 D18 0.00558 0.00000 0.00002 0.00002 0.00004 0.00562 D19 -3.12880 0.00000 0.00000 0.00002 0.00002 -3.12878 D20 3.13005 -0.00000 -0.00010 -0.00002 -0.00013 3.12993 D21 -0.01493 -0.00000 -0.00015 -0.00003 -0.00017 -0.01511 D22 -0.00544 -0.00000 -0.00001 -0.00001 -0.00003 -0.00547 D23 3.13276 -0.00000 -0.00006 -0.00002 -0.00008 3.13268 D24 -0.00175 -0.00000 -0.00001 -0.00001 -0.00002 -0.00177 D25 -3.13784 -0.00000 -0.00001 0.00001 -0.00000 -3.13784 D26 3.13264 0.00000 0.00001 -0.00001 -0.00000 3.13264 D27 -0.00345 0.00000 0.00001 0.00001 0.00002 -0.00344 D28 -0.00234 -0.00000 -0.00000 -0.00000 -0.00001 -0.00235 D29 -3.14002 0.00000 0.00001 0.00001 0.00002 -3.13999 D30 3.13368 -0.00000 -0.00000 -0.00002 -0.00002 3.13365 D31 -0.00400 -0.00000 0.00001 -0.00001 0.00000 -0.00399 D32 0.00248 0.00000 0.00001 0.00001 0.00001 0.00249 D33 -3.13680 0.00000 0.00003 0.00001 0.00003 -3.13677 D34 3.14031 0.00000 -0.00001 -0.00001 -0.00001 3.14030 D35 0.00103 0.00000 0.00001 -0.00000 0.00001 0.00104 D36 -0.00025 0.00000 0.00011 -0.00011 -0.00000 -0.00025 D37 -3.14128 -0.00000 0.00011 -0.00013 -0.00002 -3.14130 D38 -3.13791 0.00000 0.00012 -0.00010 0.00003 -3.13789 D39 0.00425 -0.00000 0.00012 -0.00012 0.00000 0.00425 D40 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D41 -3.13673 0.00000 0.00004 0.00001 0.00005 -3.13668 D42 3.14069 0.00000 -0.00002 0.00000 -0.00002 3.14067 D43 0.00250 0.00000 0.00003 0.00000 0.00003 0.00253 D44 -3.14106 -0.00000 0.00024 -0.00005 0.00018 -3.14088 D45 -1.04079 -0.00000 0.00025 -0.00005 0.00020 -1.04059 D46 1.04184 -0.00000 0.00027 -0.00003 0.00024 1.04208 D47 -0.00003 0.00000 0.00024 -0.00004 0.00020 0.00017 D48 2.10024 0.00000 0.00026 -0.00003 0.00022 2.10046 D49 -2.10032 0.00000 0.00027 -0.00001 0.00027 -2.10005 D50 -1.01438 -0.00000 -0.00010 -0.00006 -0.00015 -1.01454 D51 1.08647 -0.00000 -0.00005 -0.00006 -0.00012 1.08636 D52 -3.11407 -0.00000 -0.00007 -0.00007 -0.00013 -3.11420 D53 3.10992 0.00000 -0.00011 -0.00005 -0.00016 3.10976 D54 -1.07241 0.00000 -0.00006 -0.00006 -0.00012 -1.07253 D55 1.01023 0.00000 -0.00008 -0.00006 -0.00014 1.01010 D56 1.04793 -0.00000 -0.00011 -0.00004 -0.00016 1.04777 D57 -3.13440 0.00000 -0.00007 -0.00005 -0.00012 -3.13452 D58 -1.05176 -0.00000 -0.00009 -0.00005 -0.00014 -1.05190 D59 1.00938 -0.00000 -0.00006 -0.00004 -0.00009 1.00928 D60 3.10979 -0.00000 -0.00006 -0.00003 -0.00009 3.10969 D61 -1.08624 -0.00000 -0.00006 -0.00004 -0.00009 -1.08633 D62 -3.09520 0.00000 0.00002 -0.00003 -0.00001 -3.09521 D63 -0.99479 0.00000 0.00001 -0.00002 -0.00001 -0.99480 D64 1.09237 0.00000 0.00002 -0.00003 -0.00001 1.09236 D65 -1.03330 0.00000 0.00002 -0.00003 -0.00001 -1.03331 D66 1.06710 0.00000 0.00001 -0.00002 -0.00001 1.06709 D67 -3.12892 0.00000 0.00002 -0.00003 -0.00001 -3.12893 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003550 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-4.981541D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009381 -0.000307 -0.009975 2 6 0 0.032486 -0.001160 1.499184 3 6 0 1.246277 0.012440 2.191766 4 6 0 1.280975 -0.002153 3.579337 5 6 0 0.095877 -0.028839 4.321583 6 6 0 -1.120977 -0.037529 3.632991 7 6 0 -1.149010 -0.023037 2.247539 8 1 0 -2.103519 -0.025483 1.732728 9 1 0 -2.037654 -0.053597 4.208639 10 6 0 0.076991 -0.043441 5.817425 11 6 0 1.394463 -0.029166 6.568523 12 1 0 1.187233 -0.043481 7.636299 13 1 0 2.003986 -0.897525 6.305279 14 1 0 1.974578 0.864220 6.323198 15 8 0 -0.976172 -0.066971 6.425925 16 1 0 2.240471 0.012657 4.080481 17 1 0 2.177984 0.041576 1.636898 18 6 0 0.383556 -1.351783 -0.664239 19 6 0 -0.618795 -2.457371 -0.319694 20 1 0 -0.701018 -2.610131 0.758013 21 1 0 -1.615402 -2.211509 -0.700511 22 1 0 -0.318613 -3.406836 -0.769697 23 6 0 0.516884 -1.184845 -2.181507 24 1 0 1.264826 -0.429928 -2.437619 25 1 0 0.812590 -2.123952 -2.655568 26 1 0 -0.434359 -0.875544 -2.625849 27 1 0 1.362699 -1.648082 -0.269231 28 1 0 -0.985216 0.295436 -0.359443 29 1 0 0.706433 0.761474 -0.374276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509336 0.000000 3 C 2.525419 1.397548 0.000000 4 C 3.807902 2.426058 1.388081 0.000000 5 C 4.332515 2.823246 2.421000 1.398606 0.000000 6 C 3.814485 2.425888 2.771915 2.402811 1.398201 7 C 2.537470 1.398731 2.396199 2.771092 2.418974 8 H 2.738976 2.148872 3.381314 3.855555 3.396987 9 H 4.689338 3.410187 3.854392 3.378160 2.136661 10 C 5.827952 4.318677 3.809954 2.541716 1.496033 11 C 6.722791 5.249186 4.379462 2.991462 2.595201 12 H 7.736582 6.244950 5.445140 4.058255 3.489787 13 H 6.683254 5.271511 4.280554 2.958918 2.886268 14 H 6.687188 5.271784 4.280734 2.959807 2.886786 15 O 6.511265 5.029363 4.782644 3.633453 2.361991 16 H 4.659374 3.396834 2.134401 1.082589 2.158503 17 H 2.723378 2.150338 1.084807 2.140002 3.398185 18 C 1.547436 2.574458 3.280573 4.542554 5.166368 19 C 2.554935 3.124974 3.985711 4.983941 5.286773 20 H 2.811699 2.809643 3.567280 4.323161 4.471816 21 H 2.829518 3.527016 4.636855 5.620263 5.737068 22 H 3.505595 4.107277 4.786500 5.750186 6.124034 23 C 2.525122 3.896568 4.592497 5.930423 6.618442 24 H 2.766618 4.147400 4.650510 6.032164 6.871253 25 H 3.486283 4.730409 5.314969 6.602685 7.320096 26 H 2.793876 4.242451 5.179041 6.496885 7.018894 27 H 2.147986 2.758462 2.971093 4.186554 5.030145 28 H 1.094903 2.139669 3.401222 4.553917 4.815175 29 H 1.094947 2.132058 2.727097 4.067466 4.800882 6 7 8 9 10 6 C 0.000000 7 C 1.385812 0.000000 8 H 2.139284 1.084492 0.000000 9 H 1.082555 2.153261 2.476947 0.000000 10 C 2.491367 3.774597 4.630302 2.657069 0.000000 11 C 3.865858 5.014000 5.968317 4.165222 1.516604 12 H 4.621076 5.873431 6.758811 4.706257 2.130949 13 H 4.200727 5.212616 6.208082 4.630655 2.163509 14 H 4.199145 5.211049 6.204423 4.627283 2.163445 15 O 2.796840 4.182190 4.826876 2.458309 1.216543 16 H 3.391474 3.853510 4.937980 4.280557 2.775026 17 H 3.856655 3.383186 4.283100 4.939080 4.679552 18 C 4.738889 3.548630 3.700008 5.593968 6.619494 19 C 4.661710 3.577401 3.511541 5.319501 6.631395 20 H 3.880741 3.018682 3.097981 4.497697 5.726329 21 H 4.873386 3.701071 3.307207 5.379092 7.074475 22 H 5.601756 4.609052 4.569635 6.243648 7.406692 23 C 6.148765 4.872520 4.850965 6.974192 8.091923 24 H 6.534396 5.286101 5.375975 7.431066 8.349016 25 H 6.902015 5.683500 5.671366 7.715412 8.755640 26 H 6.351913 4.998740 4.744037 7.067982 8.499573 27 H 4.897945 3.909422 4.319182 5.844322 6.424585 28 H 4.008594 2.631464 2.393902 4.700725 6.276688 29 H 4.476162 3.306364 3.599249 5.403468 6.275448 11 12 13 14 15 11 C 0.000000 12 H 1.087794 0.000000 13 H 1.093097 1.779913 0.000000 14 H 1.093095 1.779906 1.762081 0.000000 15 O 2.375221 2.479088 3.096081 3.095900 0.000000 16 H 2.628275 3.708949 2.415384 2.413636 3.981739 17 H 4.993980 6.081253 4.765078 4.762303 5.735440 18 C 7.421866 8.441355 7.169820 7.501086 7.332805 19 C 7.576076 8.508022 7.293995 7.866801 7.165550 20 H 6.694360 7.580502 6.404860 7.085282 6.218408 21 H 8.164604 9.058560 7.994224 8.466437 7.469521 22 H 8.257890 9.178262 7.857887 8.591263 7.960154 23 C 8.869542 9.906634 8.620880 8.868684 8.807199 24 H 9.015986 10.081626 8.786539 8.884282 9.149657 25 H 9.476843 10.506723 9.122517 9.534024 9.481790 26 H 9.412620 10.422743 9.258026 9.429486 9.103953 27 H 7.026861 8.068639 6.648215 7.081396 7.266040 28 H 7.332458 8.292544 7.401148 7.330865 6.795045 29 H 7.021464 8.065261 7.003740 6.817251 7.054092 16 17 18 19 20 16 H 0.000000 17 H 2.444553 0.000000 18 C 5.274675 3.233675 0.000000 19 C 5.799826 4.230244 1.531582 0.000000 20 H 5.154626 4.011564 2.186902 1.091581 0.000000 21 H 6.532424 4.992960 2.176299 1.094850 1.767000 22 H 6.462667 4.890423 2.174259 1.092746 1.764899 23 C 6.604337 4.340919 1.532236 2.524962 3.486474 24 H 6.605558 4.202125 2.184337 3.484847 4.339342 25 H 7.209597 4.997907 2.178464 2.759771 3.765622 26 H 7.274509 5.082957 2.178004 2.802596 3.811878 27 H 4.737988 2.674502 1.096606 2.140984 2.497938 28 H 5.495266 3.749087 2.163277 2.777371 3.125986 29 H 4.770625 2.593942 2.157356 3.481404 3.825012 21 22 23 24 25 21 H 0.000000 22 H 1.765009 0.000000 23 C 2.791779 2.761975 0.000000 24 H 3.806217 3.761811 1.093120 0.000000 25 H 3.118502 2.545961 1.092747 1.766844 0.000000 26 H 2.624231 3.141040 1.094518 1.766702 1.764734 27 H 3.061461 2.484047 2.141680 2.489053 2.494730 28 H 2.607342 3.784109 2.787015 3.147643 3.789159 29 H 3.786288 4.310671 2.662738 2.447167 3.679843 26 27 28 29 26 H 0.000000 27 H 3.062659 0.000000 28 H 2.609834 3.049279 0.000000 29 H 3.008457 2.499536 1.754733 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329223 -0.088367 -0.880109 2 6 0 -0.844005 -0.039016 -0.615934 3 6 0 -0.136582 -1.205492 -0.312575 4 6 0 1.226788 -1.171225 -0.054080 5 6 0 1.929382 0.037462 -0.093255 6 6 0 1.226697 1.206381 -0.401196 7 6 0 -0.134476 1.165656 -0.658145 8 1 0 -0.659974 2.083088 -0.899587 9 1 0 1.772461 2.140660 -0.435681 10 6 0 3.398242 0.129757 0.175157 11 6 0 4.165374 -1.136315 0.504790 12 1 0 5.209439 -0.878691 0.668654 13 1 0 3.764097 -1.614078 1.402332 14 1 0 4.093773 -1.860306 -0.311032 15 8 0 3.972360 1.201414 0.131371 16 1 0 1.741128 -2.096168 0.173810 17 1 0 -0.659290 -2.155655 -0.284768 18 6 0 -3.205533 -0.276909 0.381276 19 6 0 -3.082153 0.901604 1.351650 20 1 0 -2.050457 1.058080 1.672067 21 1 0 -3.432563 1.828046 0.885160 22 1 0 -3.687582 0.732802 2.245549 23 6 0 -4.666223 -0.506995 -0.020211 24 1 0 -4.769752 -1.375362 -0.676057 25 1 0 -5.293573 -0.674154 0.858758 26 1 0 -5.067001 0.361722 -0.551885 27 1 0 -2.850447 -1.177541 0.896369 28 1 0 -2.639898 0.829770 -1.389342 29 1 0 -2.538973 -0.912769 -1.569510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2540307 0.3337742 0.3156783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.1711771639 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.48D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.94D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146498/Gau-2732526.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000645 -0.000003 -0.000031 Ang= 0.07 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(RB3LYP) = -542.316463579 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0045 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 -0.000000201 0.000011887 0.000007407 2 6 -0.000058892 0.000000815 -0.000010037 3 6 0.000027662 0.000005617 0.000049821 4 6 -0.000001567 0.000000098 -0.000040663 5 6 0.000011999 0.000002930 0.000021443 6 6 -0.000002656 -0.000000833 0.000041968 7 6 0.000026028 -0.000006970 -0.000055578 8 1 -0.000003060 0.000002574 0.000001971 9 1 0.000008478 0.000000804 -0.000000751 10 6 0.000015010 -0.000011382 -0.000064427 11 6 0.000003054 -0.000002526 0.000008096 12 1 -0.000003526 0.000000760 0.000003521 13 1 0.000001293 0.000003192 -0.000002153 14 1 0.000002192 0.000000184 -0.000001291 15 8 -0.000040101 0.000005720 0.000039669 16 1 0.000012726 0.000000198 0.000001183 17 1 -0.000001663 0.000000194 -0.000000087 18 6 -0.000005726 -0.000011658 0.000001155 19 6 0.000001460 0.000000959 -0.000000635 20 1 -0.000000594 -0.000000853 -0.000001490 21 1 -0.000000459 -0.000000146 0.000000323 22 1 0.000000155 0.000000421 -0.000000702 23 6 -0.000000351 0.000000983 -0.000001043 24 1 0.000000107 -0.000000340 -0.000000043 25 1 -0.000000091 -0.000000196 0.000000214 26 1 0.000000006 0.000000021 0.000000254 27 1 0.000001015 0.000001276 0.000002354 28 1 0.000002307 0.000003966 0.000000606 29 1 0.000005394 -0.000007692 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064427 RMS 0.000016367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054414 RMS 0.000008463 Search for a local minimum. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.96D-08 DEPred=-4.98D-08 R= 2.00D+00 Trust test= 2.00D+00 RLast= 3.97D-03 DXMaxT set to 2.98D-01 ITU= 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00199 0.00241 0.00340 0.00350 0.00548 Eigenvalues --- 0.00819 0.01499 0.01718 0.02092 0.02132 Eigenvalues --- 0.02163 0.02183 0.02187 0.02194 0.02224 Eigenvalues --- 0.03451 0.03613 0.03827 0.04703 0.04872 Eigenvalues --- 0.05346 0.05411 0.05438 0.05511 0.05548 Eigenvalues --- 0.07084 0.07390 0.09627 0.12540 0.13037 Eigenvalues --- 0.15966 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16036 0.16127 Eigenvalues --- 0.16372 0.16438 0.16544 0.17009 0.21874 Eigenvalues --- 0.21995 0.22943 0.23275 0.24104 0.25253 Eigenvalues --- 0.25759 0.27809 0.28468 0.29230 0.29275 Eigenvalues --- 0.31118 0.31412 0.34074 0.34218 0.34245 Eigenvalues --- 0.34247 0.34289 0.34300 0.34459 0.34485 Eigenvalues --- 0.34499 0.34500 0.34625 0.34896 0.35289 Eigenvalues --- 0.35410 0.35482 0.35779 0.37104 0.41647 Eigenvalues --- 0.43060 0.43545 0.46120 0.48063 0.49249 Eigenvalues --- 0.97820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-7.13519268D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.85380 -0.72224 -0.13156 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00111261 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85223 -0.00001 -0.00001 -0.00002 -0.00003 2.85220 R2 2.92423 0.00001 0.00004 0.00001 0.00005 2.92428 R3 2.06907 -0.00000 0.00000 -0.00000 -0.00000 2.06907 R4 2.06915 -0.00000 -0.00002 0.00000 -0.00002 2.06913 R5 2.64098 0.00004 -0.00012 0.00013 0.00001 2.64099 R6 2.64322 -0.00003 0.00013 -0.00012 0.00001 2.64322 R7 2.62309 -0.00003 0.00011 -0.00011 -0.00000 2.62309 R8 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R9 2.64298 0.00001 -0.00007 0.00006 -0.00001 2.64297 R10 2.04580 0.00001 -0.00002 0.00004 0.00002 2.04582 R11 2.64222 -0.00001 0.00004 -0.00003 0.00001 2.64223 R12 2.82709 -0.00002 0.00007 -0.00009 -0.00002 2.82707 R13 2.61880 0.00003 -0.00008 0.00010 0.00003 2.61883 R14 2.04573 -0.00001 -0.00000 -0.00002 -0.00002 2.04571 R15 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04940 R16 2.86597 0.00001 -0.00000 0.00002 0.00002 2.86599 R17 2.29893 0.00005 -0.00002 0.00006 0.00004 2.29898 R18 2.05563 0.00000 0.00002 -0.00000 0.00002 2.05565 R19 2.06565 -0.00000 -0.00002 0.00001 -0.00001 2.06564 R20 2.06565 0.00000 -0.00001 0.00001 0.00000 2.06565 R21 2.89427 -0.00000 -0.00001 -0.00000 -0.00001 2.89426 R22 2.89551 0.00000 0.00001 0.00000 0.00001 2.89552 R23 2.07228 0.00000 0.00001 0.00000 0.00001 2.07229 R24 2.06279 -0.00000 -0.00001 -0.00000 -0.00001 2.06278 R25 2.06897 -0.00000 0.00000 -0.00000 0.00000 2.06897 R26 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R27 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.06834 0.00000 0.00000 0.00000 0.00000 2.06834 A1 2.00266 -0.00000 -0.00002 -0.00001 -0.00003 2.00263 A2 1.91049 0.00000 0.00004 -0.00000 0.00004 1.91053 A3 1.90003 0.00000 0.00000 0.00001 0.00001 1.90004 A4 1.89716 0.00000 0.00003 0.00001 0.00003 1.89720 A5 1.88916 -0.00000 -0.00008 -0.00001 -0.00009 1.88907 A6 1.85894 0.00000 0.00003 0.00001 0.00004 1.85898 A7 2.10459 -0.00001 0.00006 -0.00005 0.00001 2.10459 A8 2.12004 0.00001 -0.00006 0.00006 -0.00000 2.12003 A9 2.05854 -0.00000 0.00000 -0.00001 -0.00000 2.05854 A10 2.11413 0.00001 -0.00002 0.00004 0.00002 2.11415 A11 2.08601 -0.00001 0.00004 -0.00004 -0.00000 2.08601 A12 2.08302 -0.00000 -0.00003 0.00001 -0.00002 2.08300 A13 2.10543 -0.00000 0.00001 -0.00002 -0.00001 2.10542 A14 2.07688 -0.00000 0.00005 -0.00005 -0.00000 2.07688 A15 2.10086 0.00001 -0.00006 0.00007 0.00002 2.10088 A16 2.06712 -0.00000 0.00001 -0.00000 0.00001 2.06713 A17 2.14304 0.00002 -0.00009 0.00015 0.00005 2.14309 A18 2.07302 -0.00002 0.00008 -0.00014 -0.00006 2.07296 A19 2.10586 0.00000 -0.00001 0.00002 0.00001 2.10587 A20 2.06594 -0.00001 0.00008 -0.00007 0.00001 2.06595 A21 2.11138 0.00000 -0.00007 0.00005 -0.00002 2.11136 A22 2.11526 -0.00001 0.00001 -0.00002 -0.00002 2.11524 A23 2.08232 0.00001 -0.00007 0.00007 -0.00000 2.08232 A24 2.08560 -0.00000 0.00007 -0.00005 0.00002 2.08562 A25 2.07616 0.00000 0.00006 -0.00003 0.00004 2.07620 A26 2.10743 0.00002 -0.00003 0.00007 0.00004 2.10747 A27 2.09960 -0.00002 -0.00004 -0.00004 -0.00008 2.09952 A28 1.89708 -0.00000 -0.00001 -0.00002 -0.00003 1.89704 A29 1.93655 0.00000 0.00006 -0.00000 0.00006 1.93661 A30 1.93646 0.00000 -0.00003 0.00001 -0.00003 1.93643 A31 1.90940 0.00000 -0.00002 0.00004 0.00002 1.90942 A32 1.90939 0.00000 -0.00004 0.00003 -0.00001 1.90937 A33 1.87474 -0.00000 0.00004 -0.00004 -0.00001 1.87474 A34 1.95744 0.00001 0.00011 0.00000 0.00011 1.95755 A35 1.92257 -0.00000 -0.00004 -0.00000 -0.00005 1.92252 A36 1.87505 -0.00000 -0.00006 -0.00000 -0.00006 1.87499 A37 1.93730 -0.00000 -0.00002 -0.00000 -0.00002 1.93728 A38 1.88418 -0.00000 0.00000 -0.00000 0.00000 1.88418 A39 1.88434 0.00000 0.00001 0.00000 0.00002 1.88436 A40 1.95241 0.00000 0.00002 0.00000 0.00003 1.95244 A41 1.93412 0.00000 0.00002 0.00000 0.00002 1.93413 A42 1.93348 -0.00000 -0.00003 -0.00000 -0.00004 1.93345 A43 1.88206 -0.00000 0.00001 -0.00000 0.00001 1.88207 A44 1.88144 -0.00000 -0.00001 0.00000 -0.00001 1.88143 A45 1.87752 0.00000 -0.00001 0.00000 -0.00001 1.87751 A46 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A47 1.93853 -0.00000 0.00000 -0.00000 0.00000 1.93853 A48 1.93603 -0.00000 -0.00000 -0.00000 -0.00001 1.93603 A49 1.88253 -0.00000 -0.00000 0.00000 0.00000 1.88253 A50 1.88009 0.00000 0.00000 -0.00000 0.00000 1.88009 A51 1.87751 0.00000 0.00000 -0.00000 0.00000 1.87751 D1 1.30557 0.00000 0.00171 -0.00000 0.00171 1.30728 D2 -1.82967 0.00000 0.00183 0.00001 0.00183 -1.82784 D3 -2.83961 0.00000 0.00177 -0.00000 0.00176 -2.83785 D4 0.30833 0.00000 0.00188 0.00000 0.00189 0.31022 D5 -0.81406 0.00001 0.00183 0.00001 0.00184 -0.81222 D6 2.33389 0.00001 0.00194 0.00002 0.00196 2.33585 D7 1.11115 0.00000 0.00005 -0.00003 0.00002 1.11118 D8 -3.00492 0.00000 0.00007 -0.00003 0.00004 -3.00488 D9 -0.95656 -0.00000 0.00002 -0.00003 -0.00000 -0.95656 D10 -1.03403 0.00000 -0.00001 -0.00002 -0.00003 -1.03406 D11 1.13308 -0.00000 0.00000 -0.00002 -0.00002 1.13306 D12 -3.10174 -0.00000 -0.00004 -0.00002 -0.00006 -3.10180 D13 -3.04648 0.00000 -0.00002 -0.00003 -0.00005 -3.04653 D14 -0.87937 -0.00000 -0.00000 -0.00003 -0.00003 -0.87941 D15 1.16900 -0.00000 -0.00005 -0.00003 -0.00008 1.16892 D16 -3.12984 0.00000 0.00015 0.00002 0.00016 -3.12968 D17 0.01895 0.00000 0.00013 0.00001 0.00014 0.01910 D18 0.00562 0.00000 0.00004 0.00001 0.00004 0.00566 D19 -3.12878 0.00000 0.00002 0.00000 0.00002 -3.12875 D20 3.12993 -0.00000 -0.00014 -0.00002 -0.00016 3.12977 D21 -0.01511 -0.00000 -0.00020 -0.00002 -0.00021 -0.01532 D22 -0.00547 -0.00000 -0.00003 -0.00001 -0.00004 -0.00551 D23 3.13268 -0.00000 -0.00008 -0.00001 -0.00009 3.13259 D24 -0.00177 -0.00000 -0.00002 -0.00000 -0.00002 -0.00179 D25 -3.13784 -0.00000 -0.00000 -0.00000 -0.00000 -3.13785 D26 3.13264 0.00000 -0.00000 0.00000 0.00000 3.13264 D27 -0.00344 0.00000 0.00002 -0.00000 0.00002 -0.00342 D28 -0.00235 -0.00000 -0.00001 -0.00001 -0.00001 -0.00236 D29 -3.13999 -0.00000 0.00003 -0.00001 0.00002 -3.13998 D30 3.13365 -0.00000 -0.00002 -0.00001 -0.00003 3.13362 D31 -0.00399 -0.00000 0.00001 -0.00001 -0.00000 -0.00399 D32 0.00249 0.00000 0.00002 0.00001 0.00002 0.00252 D33 -3.13677 0.00000 0.00004 0.00000 0.00004 -3.13673 D34 3.14030 0.00000 -0.00002 0.00001 -0.00001 3.14030 D35 0.00104 0.00000 0.00001 0.00001 0.00001 0.00105 D36 -0.00025 0.00000 0.00000 -0.00004 -0.00003 -0.00028 D37 -3.14130 -0.00000 0.00002 -0.00015 -0.00013 -3.14143 D38 -3.13789 0.00000 0.00004 -0.00004 -0.00000 -3.13789 D39 0.00425 -0.00000 0.00005 -0.00015 -0.00010 0.00415 D40 0.00147 0.00000 0.00000 -0.00000 0.00000 0.00147 D41 -3.13668 0.00000 0.00006 0.00000 0.00006 -3.13662 D42 3.14067 0.00000 -0.00002 0.00000 -0.00002 3.14066 D43 0.00253 0.00000 0.00003 0.00001 0.00004 0.00257 D44 -3.14088 -0.00000 0.00024 -0.00005 0.00019 -3.14069 D45 -1.04059 -0.00000 0.00025 -0.00002 0.00023 -1.04036 D46 1.04208 -0.00000 0.00031 -0.00007 0.00025 1.04233 D47 0.00017 0.00000 0.00023 0.00006 0.00029 0.00046 D48 2.10046 0.00000 0.00024 0.00009 0.00033 2.10079 D49 -2.10005 0.00000 0.00030 0.00004 0.00034 -2.09971 D50 -1.01454 -0.00000 -0.00016 -0.00001 -0.00017 -1.01470 D51 1.08636 -0.00000 -0.00012 -0.00001 -0.00012 1.08623 D52 -3.11420 -0.00000 -0.00014 -0.00001 -0.00014 -3.11435 D53 3.10976 0.00000 -0.00017 -0.00000 -0.00017 3.10959 D54 -1.07253 0.00000 -0.00012 -0.00001 -0.00013 -1.07265 D55 1.01010 0.00000 -0.00014 -0.00001 -0.00015 1.00995 D56 1.04777 -0.00000 -0.00017 -0.00001 -0.00018 1.04759 D57 -3.13452 0.00000 -0.00013 -0.00001 -0.00014 -3.13466 D58 -1.05190 -0.00000 -0.00015 -0.00001 -0.00016 -1.05205 D59 1.00928 -0.00000 -0.00009 0.00000 -0.00009 1.00919 D60 3.10969 -0.00000 -0.00009 0.00000 -0.00009 3.10960 D61 -1.08633 -0.00000 -0.00009 0.00000 -0.00009 -1.08642 D62 -3.09521 0.00000 -0.00000 0.00000 -0.00000 -3.09521 D63 -0.99480 0.00000 -0.00000 0.00000 0.00000 -0.99480 D64 1.09236 0.00000 -0.00000 0.00000 -0.00000 1.09236 D65 -1.03331 0.00000 -0.00000 0.00000 0.00000 -1.03331 D66 1.06709 0.00000 -0.00000 0.00001 0.00000 1.06710 D67 -3.12893 0.00000 -0.00000 0.00000 0.00000 -3.12893 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004000 0.001800 NO RMS Displacement 0.001113 0.001200 YES Predicted change in Energy=-3.522648D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010117 -0.000214 -0.010007 2 6 0 0.033043 -0.001084 1.499137 3 6 0 1.246739 0.013493 2.191875 4 6 0 1.281308 -0.001300 3.579446 5 6 0 0.096153 -0.029153 4.321546 6 6 0 -1.120621 -0.038782 3.632816 7 6 0 -1.148526 -0.024096 2.247349 8 1 0 -2.102971 -0.027226 1.732419 9 1 0 -2.037344 -0.055713 4.208347 10 6 0 0.077026 -0.044002 5.817371 11 6 0 1.394341 -0.028715 6.568749 12 1 0 1.186868 -0.043567 7.636479 13 1 0 2.004806 -0.896361 6.305366 14 1 0 1.973610 0.865339 6.323852 15 8 0 -0.976216 -0.068427 6.425744 16 1 0 2.240750 0.014285 4.080695 17 1 0 2.178487 0.043541 1.637125 18 6 0 0.383178 -1.352068 -0.664194 19 6 0 -0.620128 -2.456845 -0.319862 20 1 0 -0.702558 -2.609709 0.757810 21 1 0 -1.616503 -2.210116 -0.700728 22 1 0 -0.320687 -3.406489 -0.769982 23 6 0 0.516886 -1.185214 -2.181443 24 1 0 1.265481 -0.430901 -2.437425 25 1 0 0.811903 -2.124553 -2.655471 26 1 0 -0.434037 -0.875132 -2.625927 27 1 0 1.362014 -1.649167 -0.269014 28 1 0 -0.984144 0.296462 -0.359635 29 1 0 0.707981 0.760845 -0.374238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509319 0.000000 3 C 2.525411 1.397553 0.000000 4 C 3.807900 2.426077 1.388081 0.000000 5 C 4.332504 2.823254 2.420985 1.398600 0.000000 6 C 3.814475 2.425891 2.771901 2.402814 1.398206 7 C 2.537455 1.398734 2.396202 2.771118 2.418997 8 H 2.738963 2.148874 3.381318 3.855583 3.397017 9 H 4.689316 3.410176 3.854367 3.378154 2.136663 10 C 5.827927 4.318671 3.809955 2.541737 1.496021 11 C 6.722865 5.249272 4.379566 2.991564 2.595229 12 H 7.736625 6.245004 5.445233 4.058352 3.489792 13 H 6.683247 5.271546 4.280573 2.958922 2.886268 14 H 6.687470 5.272036 4.281031 2.960086 2.886900 15 O 6.511252 5.029373 4.782666 3.633502 2.362026 16 H 4.659375 3.396858 2.134409 1.082600 2.158517 17 H 2.723378 2.150340 1.084807 2.139989 3.398164 18 C 1.547464 2.574443 3.281405 4.543093 5.166246 19 C 2.555045 3.125085 3.987052 4.984954 5.286721 20 H 2.811923 2.809911 3.568962 4.324483 4.471848 21 H 2.829603 3.527071 4.637859 5.621037 5.736987 22 H 3.505667 4.107409 4.788078 5.751454 6.124036 23 C 2.525108 3.896529 4.592983 5.930753 6.618335 24 H 2.766548 4.147309 4.650618 6.032209 6.871130 25 H 3.486281 4.730382 5.315739 6.603237 7.319957 26 H 2.793885 4.242438 5.179370 6.497126 7.018844 27 H 2.147966 2.758388 2.972154 4.187198 5.029920 28 H 1.094902 2.139682 3.401045 4.553822 4.815239 29 H 1.094938 2.132045 2.726487 4.067086 4.800919 6 7 8 9 10 6 C 0.000000 7 C 1.385826 0.000000 8 H 2.139311 1.084493 0.000000 9 H 1.082545 2.153256 2.476961 0.000000 10 C 2.491318 3.774578 4.630281 2.657002 0.000000 11 C 3.865855 5.014050 5.968356 4.165176 1.516615 12 H 4.621022 5.873429 6.758789 4.706143 2.130939 13 H 4.200744 5.212663 6.208145 4.630675 2.163559 14 H 4.199212 5.211210 6.204550 4.627252 2.163436 15 O 2.796816 4.182182 4.826859 2.458253 1.216567 16 H 3.391494 3.853547 4.938019 4.280571 2.775094 17 H 3.856641 3.383189 4.283103 4.939055 4.679558 18 C 4.738188 3.547776 3.698635 5.592953 6.619324 19 C 4.660599 3.576038 3.509093 5.317764 6.631250 20 H 3.879446 3.017119 3.095196 4.495637 5.726235 21 H 4.872390 3.699843 3.304824 5.377505 7.074299 22 H 5.600533 4.607622 4.567052 6.241663 7.406599 23 C 6.148279 4.871959 4.850041 6.973469 8.091778 24 H 6.534146 5.285833 5.375595 7.430727 8.348879 25 H 6.901278 5.682679 5.669996 7.714292 8.755444 26 H 6.351594 4.998357 4.743360 7.067484 8.499485 27 H 4.897050 3.908421 4.317702 5.843072 6.424316 28 H 4.008825 2.631757 2.394418 4.701033 6.276735 29 H 4.476570 3.306882 3.600071 5.404041 6.275501 11 12 13 14 15 11 C 0.000000 12 H 1.087802 0.000000 13 H 1.093091 1.779928 0.000000 14 H 1.093096 1.779905 1.762074 0.000000 15 O 2.375199 2.478998 3.096201 3.095768 0.000000 16 H 2.628435 3.709126 2.415390 2.414004 3.981831 17 H 4.994099 6.081377 4.765087 4.762640 5.735466 18 C 7.422208 8.441521 7.170224 7.501944 7.332320 19 C 7.576732 8.508379 7.295137 7.867867 7.164813 20 H 6.695187 7.580970 6.406306 7.086513 6.217595 21 H 8.165107 9.058799 7.995321 8.467116 7.468828 22 H 8.258792 9.178810 7.859338 8.592718 7.959325 23 C 8.869795 9.906757 8.621094 8.869434 8.806829 24 H 9.016070 10.081654 8.786333 8.884912 9.149446 25 H 9.477236 10.506919 9.122942 9.535055 9.481218 26 H 9.412834 10.422850 9.258315 9.429982 9.103707 27 H 7.027227 8.068795 6.648486 7.082562 7.265387 28 H 7.332492 8.292572 7.401276 7.330821 6.795188 29 H 7.021365 8.065234 7.003227 6.817415 7.054359 16 17 18 19 20 16 H 0.000000 17 H 2.444538 0.000000 18 C 5.275553 3.235263 0.000000 19 C 5.801380 4.232490 1.531574 0.000000 20 H 5.156547 4.014144 2.186911 1.091577 0.000000 21 H 6.533633 4.994644 2.176305 1.094850 1.767003 22 H 6.464651 4.893132 2.174227 1.092747 1.764888 23 C 6.604913 4.341914 1.532241 2.524941 3.486465 24 H 6.605696 4.202455 2.184343 3.484830 4.339344 25 H 7.210559 4.999456 2.178468 2.759746 3.765562 26 H 7.274910 5.083587 2.178004 2.802566 3.811894 27 H 4.739116 2.676800 1.096610 2.140984 2.497892 28 H 5.495097 3.748767 2.163325 2.777550 3.126308 29 H 4.770027 2.592777 2.157307 3.481431 3.825152 21 22 23 24 25 21 H 0.000000 22 H 1.765005 0.000000 23 C 2.791825 2.761849 0.000000 24 H 3.806252 3.761704 1.093120 0.000000 25 H 3.118573 2.545817 1.092747 1.766843 0.000000 26 H 2.624271 3.140883 1.094518 1.766702 1.764735 27 H 3.061470 2.484075 2.141700 2.489076 2.494753 28 H 2.607518 3.784230 2.787012 3.147551 3.789190 29 H 3.786348 4.310620 2.662640 2.446999 3.679721 26 27 28 29 26 H 0.000000 27 H 3.062673 0.000000 28 H 2.609852 3.049285 0.000000 29 H 3.008443 2.499398 1.754752 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329225 -0.090614 -0.879953 2 6 0 -0.844015 -0.040569 -0.615962 3 6 0 -0.136176 -1.206569 -0.311721 4 6 0 1.227169 -1.171644 -0.053189 5 6 0 1.929333 0.037257 -0.093237 6 6 0 1.226255 1.205702 -0.402100 7 6 0 -0.134909 1.164324 -0.659073 8 1 0 -0.660715 2.081375 -0.901293 9 1 0 1.771689 2.140135 -0.437298 10 6 0 3.398139 0.130348 0.175137 11 6 0 4.165820 -1.135139 0.505785 12 1 0 5.209735 -0.876866 0.669650 13 1 0 3.764635 -1.612543 1.403551 14 1 0 4.094740 -1.859687 -0.309590 15 8 0 3.971900 1.202185 0.130441 16 1 0 1.741820 -2.096254 0.175402 17 1 0 -0.658544 -2.156898 -0.283225 18 6 0 -3.205461 -0.276035 0.381979 19 6 0 -3.082182 0.904837 1.349483 20 1 0 -2.050533 1.062109 1.669649 21 1 0 -3.432568 1.830143 0.880722 22 1 0 -3.687709 0.738177 2.243718 23 6 0 -4.666149 -0.507214 -0.018906 24 1 0 -4.769629 -1.377175 -0.672641 25 1 0 -5.293459 -0.672291 0.860485 26 1 0 -5.067009 0.360182 -0.552672 27 1 0 -2.850267 -1.175383 0.899245 28 1 0 -2.639974 0.826203 -1.391513 29 1 0 -2.539007 -0.916812 -1.567179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2539323 0.3337919 0.3156698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.1705239766 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.48D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.95D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146498/Gau-2732526.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000739 -0.000005 -0.000033 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.316463668 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0045 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 0.000007255 0.000005692 0.000004614 2 6 -0.000057670 -0.000000788 -0.000003000 3 6 0.000027824 0.000001068 0.000044760 4 6 0.000004583 0.000000398 -0.000034086 5 6 -0.000003918 0.000000272 0.000023129 6 6 -0.000000613 -0.000000272 0.000018402 7 6 0.000029207 -0.000001100 -0.000040691 8 1 -0.000002853 0.000001078 0.000005340 9 1 0.000004034 0.000000718 0.000004051 10 6 0.000003640 -0.000003111 -0.000030118 11 6 -0.000001323 -0.000001577 0.000007453 12 1 -0.000000692 0.000000462 -0.000002296 13 1 0.000001741 -0.000000022 -0.000003585 14 1 0.000002516 0.000000942 -0.000002318 15 8 -0.000017766 0.000002251 0.000013184 16 1 0.000005789 -0.000000115 -0.000000607 17 1 -0.000002067 -0.000000055 -0.000003382 18 6 -0.000001335 -0.000005082 -0.000000081 19 6 0.000000744 0.000000801 -0.000000276 20 1 -0.000000606 -0.000000132 -0.000000238 21 1 -0.000000390 0.000000234 0.000000053 22 1 -0.000000285 0.000000255 -0.000000114 23 6 -0.000000131 0.000000383 -0.000000606 24 1 0.000000182 -0.000000464 0.000000026 25 1 -0.000000165 -0.000000224 0.000000143 26 1 0.000000145 0.000000032 0.000000051 27 1 -0.000000129 0.000000367 0.000000874 28 1 0.000000572 0.000000811 -0.000000342 29 1 0.000001709 -0.000002819 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057670 RMS 0.000011980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029379 RMS 0.000005657 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.91D-08 DEPred=-3.52D-08 R= 2.53D+00 Trust test= 2.53D+00 RLast= 4.60D-03 DXMaxT set to 2.98D-01 ITU= 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00186 0.00236 0.00340 0.00350 0.00550 Eigenvalues --- 0.00819 0.01499 0.01718 0.02091 0.02130 Eigenvalues --- 0.02163 0.02183 0.02187 0.02194 0.02225 Eigenvalues --- 0.03450 0.03607 0.03823 0.04705 0.04869 Eigenvalues --- 0.05346 0.05411 0.05438 0.05511 0.05548 Eigenvalues --- 0.07064 0.07389 0.09621 0.12665 0.13036 Eigenvalues --- 0.15972 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16078 0.16198 Eigenvalues --- 0.16287 0.16394 0.16515 0.17007 0.21733 Eigenvalues --- 0.21988 0.22966 0.23516 0.24117 0.24630 Eigenvalues --- 0.26156 0.27769 0.28018 0.29229 0.29279 Eigenvalues --- 0.30792 0.31394 0.34075 0.34132 0.34228 Eigenvalues --- 0.34247 0.34262 0.34290 0.34459 0.34485 Eigenvalues --- 0.34499 0.34500 0.34625 0.34859 0.35398 Eigenvalues --- 0.35423 0.35506 0.35796 0.37077 0.38532 Eigenvalues --- 0.42823 0.43169 0.46116 0.47089 0.48580 Eigenvalues --- 0.95790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.21617366D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.34348 -0.34348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036155 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85220 -0.00000 -0.00001 -0.00001 -0.00002 2.85218 R2 2.92428 0.00000 0.00002 0.00001 0.00002 2.92431 R3 2.06907 0.00000 -0.00000 0.00000 -0.00000 2.06907 R4 2.06913 -0.00000 -0.00001 -0.00000 -0.00001 2.06913 R5 2.64099 0.00003 0.00000 0.00007 0.00007 2.64106 R6 2.64322 -0.00003 0.00000 -0.00007 -0.00007 2.64316 R7 2.62309 -0.00003 -0.00000 -0.00006 -0.00006 2.62303 R8 2.04999 -0.00000 -0.00000 0.00000 -0.00000 2.04999 R9 2.64297 0.00001 -0.00000 0.00004 0.00003 2.64300 R10 2.04582 0.00000 0.00001 0.00001 0.00002 2.04583 R11 2.64223 -0.00001 0.00000 -0.00002 -0.00002 2.64221 R12 2.82707 -0.00002 -0.00001 -0.00006 -0.00006 2.82701 R13 2.61883 0.00002 0.00001 0.00004 0.00005 2.61889 R14 2.04571 -0.00000 -0.00001 -0.00000 -0.00001 2.04571 R15 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 R16 2.86599 0.00000 0.00001 0.00000 0.00001 2.86600 R17 2.29898 0.00002 0.00002 0.00002 0.00003 2.29901 R18 2.05565 -0.00000 0.00001 -0.00001 -0.00000 2.05565 R19 2.06564 0.00000 -0.00000 0.00001 0.00000 2.06564 R20 2.06565 0.00000 0.00000 0.00001 0.00001 2.06566 R21 2.89426 -0.00000 -0.00000 -0.00000 -0.00001 2.89425 R22 2.89552 0.00000 0.00000 0.00000 0.00000 2.89552 R23 2.07229 0.00000 0.00000 -0.00000 0.00000 2.07230 R24 2.06278 -0.00000 -0.00000 0.00000 -0.00000 2.06278 R25 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R26 2.06499 -0.00000 0.00000 -0.00000 0.00000 2.06499 R27 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.06834 -0.00000 0.00000 -0.00000 0.00000 2.06834 A1 2.00263 -0.00000 -0.00001 -0.00001 -0.00002 2.00261 A2 1.91053 0.00000 0.00001 0.00000 0.00002 1.91055 A3 1.90004 0.00000 0.00000 0.00001 0.00001 1.90005 A4 1.89720 0.00000 0.00001 -0.00000 0.00001 1.89720 A5 1.88907 -0.00000 -0.00003 -0.00000 -0.00003 1.88904 A6 1.85898 0.00000 0.00001 0.00001 0.00002 1.85900 A7 2.10459 -0.00001 0.00000 -0.00005 -0.00005 2.10455 A8 2.12003 0.00001 -0.00000 0.00005 0.00005 2.12008 A9 2.05854 0.00000 -0.00000 -0.00000 -0.00000 2.05854 A10 2.11415 0.00000 0.00001 0.00001 0.00002 2.11418 A11 2.08601 -0.00001 -0.00000 -0.00004 -0.00004 2.08597 A12 2.08300 0.00000 -0.00001 0.00003 0.00002 2.08302 A13 2.10542 -0.00000 -0.00000 -0.00001 -0.00001 2.10541 A14 2.07688 -0.00000 -0.00000 -0.00001 -0.00001 2.07686 A15 2.10088 0.00000 0.00001 0.00002 0.00002 2.10090 A16 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A17 2.14309 0.00001 0.00002 0.00003 0.00005 2.14314 A18 2.07296 -0.00001 -0.00002 -0.00002 -0.00004 2.07292 A19 2.10587 0.00000 0.00000 0.00001 0.00001 2.10588 A20 2.06595 -0.00001 0.00000 -0.00004 -0.00004 2.06591 A21 2.11136 0.00001 -0.00001 0.00003 0.00002 2.11139 A22 2.11524 -0.00000 -0.00001 -0.00001 -0.00001 2.11523 A23 2.08232 0.00001 -0.00000 0.00005 0.00005 2.08237 A24 2.08562 -0.00000 0.00001 -0.00004 -0.00003 2.08558 A25 2.07620 -0.00001 0.00001 -0.00003 -0.00002 2.07618 A26 2.10747 0.00001 0.00001 0.00002 0.00004 2.10750 A27 2.09952 0.00000 -0.00003 0.00001 -0.00002 2.09950 A28 1.89704 -0.00000 -0.00001 0.00001 -0.00000 1.89704 A29 1.93661 -0.00000 0.00002 -0.00001 0.00001 1.93662 A30 1.93643 -0.00000 -0.00001 -0.00001 -0.00002 1.93641 A31 1.90942 0.00000 0.00001 0.00002 0.00003 1.90945 A32 1.90937 0.00000 -0.00001 0.00001 0.00001 1.90938 A33 1.87474 -0.00000 -0.00000 -0.00002 -0.00003 1.87471 A34 1.95755 0.00000 0.00004 -0.00000 0.00004 1.95759 A35 1.92252 -0.00000 -0.00002 -0.00000 -0.00002 1.92251 A36 1.87499 -0.00000 -0.00002 -0.00000 -0.00003 1.87496 A37 1.93728 -0.00000 -0.00001 0.00000 -0.00001 1.93727 A38 1.88418 -0.00000 0.00000 -0.00000 0.00000 1.88418 A39 1.88436 0.00000 0.00001 0.00000 0.00001 1.88437 A40 1.95244 0.00000 0.00001 0.00000 0.00001 1.95245 A41 1.93413 0.00000 0.00001 0.00000 0.00001 1.93414 A42 1.93345 -0.00000 -0.00001 -0.00000 -0.00001 1.93343 A43 1.88207 -0.00000 0.00000 -0.00000 0.00000 1.88208 A44 1.88143 -0.00000 -0.00000 0.00000 -0.00000 1.88143 A45 1.87751 0.00000 -0.00000 0.00000 -0.00000 1.87751 A46 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A47 1.93853 -0.00000 0.00000 -0.00000 -0.00000 1.93853 A48 1.93603 -0.00000 -0.00000 -0.00000 -0.00000 1.93602 A49 1.88253 -0.00000 0.00000 0.00000 0.00000 1.88253 A50 1.88009 0.00000 0.00000 0.00000 0.00000 1.88009 A51 1.87751 0.00000 0.00000 -0.00000 0.00000 1.87751 D1 1.30728 0.00000 0.00059 -0.00001 0.00058 1.30786 D2 -1.82784 0.00000 0.00063 -0.00001 0.00063 -1.82721 D3 -2.83785 0.00000 0.00061 -0.00002 0.00059 -2.83726 D4 0.31022 0.00000 0.00065 -0.00001 0.00064 0.31086 D5 -0.81222 0.00000 0.00063 -0.00000 0.00063 -0.81159 D6 2.33585 0.00000 0.00067 -0.00000 0.00067 2.33653 D7 1.11118 0.00000 0.00001 -0.00003 -0.00002 1.11116 D8 -3.00488 -0.00000 0.00001 -0.00003 -0.00001 -3.00490 D9 -0.95656 -0.00000 -0.00000 -0.00002 -0.00003 -0.95658 D10 -1.03406 0.00000 -0.00001 -0.00002 -0.00004 -1.03410 D11 1.13306 -0.00000 -0.00001 -0.00002 -0.00003 1.13303 D12 -3.10180 -0.00000 -0.00002 -0.00002 -0.00004 -3.10184 D13 -3.04653 0.00000 -0.00002 -0.00003 -0.00004 -3.04657 D14 -0.87941 -0.00000 -0.00001 -0.00003 -0.00004 -0.87944 D15 1.16892 -0.00000 -0.00003 -0.00002 -0.00005 1.16887 D16 -3.12968 0.00000 0.00006 0.00001 0.00006 -3.12961 D17 0.01910 0.00000 0.00005 0.00001 0.00006 0.01916 D18 0.00566 0.00000 0.00002 0.00000 0.00002 0.00568 D19 -3.12875 0.00000 0.00001 0.00001 0.00002 -3.12874 D20 3.12977 -0.00000 -0.00005 -0.00001 -0.00006 3.12971 D21 -0.01532 -0.00000 -0.00007 -0.00001 -0.00008 -0.01540 D22 -0.00551 -0.00000 -0.00001 -0.00000 -0.00001 -0.00552 D23 3.13259 -0.00000 -0.00003 -0.00000 -0.00004 3.13255 D24 -0.00179 -0.00000 -0.00001 -0.00000 -0.00001 -0.00180 D25 -3.13785 -0.00000 -0.00000 0.00000 -0.00000 -3.13785 D26 3.13264 -0.00000 0.00000 -0.00001 -0.00001 3.13263 D27 -0.00342 -0.00000 0.00001 -0.00000 0.00000 -0.00342 D28 -0.00236 -0.00000 -0.00000 -0.00000 -0.00001 -0.00237 D29 -3.13998 -0.00000 0.00001 -0.00000 0.00000 -3.13997 D30 3.13362 -0.00000 -0.00001 -0.00001 -0.00002 3.13361 D31 -0.00399 -0.00000 -0.00000 -0.00001 -0.00001 -0.00400 D32 0.00252 0.00000 0.00001 0.00000 0.00001 0.00253 D33 -3.13673 0.00000 0.00001 0.00000 0.00002 -3.13671 D34 3.14030 0.00000 -0.00000 0.00000 0.00000 3.14030 D35 0.00105 0.00000 0.00000 0.00000 0.00001 0.00106 D36 -0.00028 -0.00000 -0.00001 -0.00007 -0.00008 -0.00036 D37 -3.14143 -0.00000 -0.00004 -0.00007 -0.00011 -3.14154 D38 -3.13789 -0.00000 -0.00000 -0.00007 -0.00007 -3.13795 D39 0.00415 -0.00000 -0.00003 -0.00007 -0.00010 0.00405 D40 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D41 -3.13662 0.00000 0.00002 -0.00000 0.00002 -3.13660 D42 3.14066 -0.00000 -0.00001 -0.00000 -0.00001 3.14065 D43 0.00257 0.00000 0.00001 0.00000 0.00001 0.00258 D44 -3.14069 -0.00000 0.00006 0.00003 0.00010 -3.14059 D45 -1.04036 0.00000 0.00008 0.00006 0.00014 -1.04022 D46 1.04233 -0.00000 0.00008 0.00001 0.00010 1.04243 D47 0.00046 0.00000 0.00010 0.00003 0.00013 0.00059 D48 2.10079 0.00000 0.00011 0.00006 0.00017 2.10096 D49 -2.09971 -0.00000 0.00012 0.00002 0.00013 -2.09958 D50 -1.01470 -0.00000 -0.00006 0.00001 -0.00005 -1.01476 D51 1.08623 -0.00000 -0.00004 0.00001 -0.00004 1.08620 D52 -3.11435 -0.00000 -0.00005 0.00001 -0.00004 -3.11439 D53 3.10959 0.00000 -0.00006 0.00001 -0.00005 3.10954 D54 -1.07265 0.00000 -0.00004 0.00001 -0.00004 -1.07269 D55 1.00995 0.00000 -0.00005 0.00001 -0.00004 1.00990 D56 1.04759 -0.00000 -0.00006 0.00000 -0.00006 1.04753 D57 -3.13466 -0.00000 -0.00005 0.00000 -0.00005 -3.13470 D58 -1.05205 -0.00000 -0.00005 0.00000 -0.00005 -1.05211 D59 1.00919 -0.00000 -0.00003 0.00001 -0.00003 1.00917 D60 3.10960 -0.00000 -0.00003 0.00001 -0.00002 3.10958 D61 -1.08642 -0.00000 -0.00003 0.00000 -0.00003 -1.08645 D62 -3.09521 0.00000 -0.00000 0.00000 0.00000 -3.09520 D63 -0.99480 0.00000 0.00000 0.00001 0.00001 -0.99479 D64 1.09236 0.00000 -0.00000 0.00000 0.00000 1.09237 D65 -1.03331 0.00000 0.00000 0.00001 0.00001 -1.03331 D66 1.06710 0.00000 0.00000 0.00001 0.00001 1.06711 D67 -3.12893 0.00000 0.00000 0.00001 0.00001 -3.12892 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-9.414406D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5475 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3976 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3881 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3986 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0826 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R12 R(5,10) 1.496 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3858 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0825 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0845 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5166 -DE/DX = 0.0 ! ! R17 R(10,15) 1.2166 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0931 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0931 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5316 -DE/DX = 0.0 ! ! R22 R(18,23) 1.5322 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0966 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0916 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0948 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0927 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0931 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0927 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,18) 114.7421 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.4653 -DE/DX = 0.0 ! ! A3 A(2,1,29) 108.8645 -DE/DX = 0.0 ! ! A4 A(18,1,28) 108.7014 -DE/DX = 0.0 ! ! A5 A(18,1,29) 108.2358 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.5117 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5844 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.469 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9457 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1321 -DE/DX = 0.0 ! ! A11 A(2,3,17) 119.5196 -DE/DX = 0.0 ! ! A12 A(4,3,17) 119.347 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6316 -DE/DX = 0.0 ! ! A14 A(3,4,16) 118.9962 -DE/DX = 0.0 ! ! A15 A(5,4,16) 120.3714 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.4376 -DE/DX = 0.0 ! ! A17 A(4,5,10) 122.7902 -DE/DX = 0.0 ! ! A18 A(6,5,10) 118.7718 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6574 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.3702 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.9722 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1946 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.308 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4971 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.9575 -DE/DX = 0.0 ! ! A26 A(5,10,15) 120.7489 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2936 -DE/DX = 0.0 ! ! A28 A(10,11,12) 108.6924 -DE/DX = 0.0 ! ! A29 A(10,11,13) 110.9596 -DE/DX = 0.0 ! ! A30 A(10,11,14) 110.9494 -DE/DX = 0.0 ! ! A31 A(12,11,13) 109.4015 -DE/DX = 0.0 ! ! A32 A(12,11,14) 109.399 -DE/DX = 0.0 ! ! A33 A(13,11,14) 107.4145 -DE/DX = 0.0 ! ! A34 A(1,18,19) 112.1593 -DE/DX = 0.0 ! ! A35 A(1,18,23) 110.1524 -DE/DX = 0.0 ! ! A36 A(1,18,27) 107.4289 -DE/DX = 0.0 ! ! A37 A(19,18,23) 110.9981 -DE/DX = 0.0 ! ! A38 A(19,18,27) 107.9557 -DE/DX = 0.0 ! ! A39 A(23,18,27) 107.9659 -DE/DX = 0.0 ! ! A40 A(18,19,20) 111.8663 -DE/DX = 0.0 ! ! A41 A(18,19,21) 110.8177 -DE/DX = 0.0 ! ! A42 A(18,19,22) 110.7783 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.8349 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.7979 -DE/DX = 0.0 ! ! A45 A(21,19,22) 107.5735 -DE/DX = 0.0 ! ! A46 A(18,23,24) 111.5177 -DE/DX = 0.0 ! ! A47 A(18,23,25) 111.0696 -DE/DX = 0.0 ! ! A48 A(18,23,26) 110.9261 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.861 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.7211 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.5733 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 74.9014 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -104.7273 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -162.5969 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 17.7744 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -46.5367 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 133.8345 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 63.6659 -DE/DX = 0.0 ! ! D8 D(2,1,18,23) -172.1672 -DE/DX = 0.0 ! ! D9 D(2,1,18,27) -54.8068 -DE/DX = 0.0 ! ! D10 D(28,1,18,19) -59.2474 -DE/DX = 0.0 ! ! D11 D(28,1,18,23) 64.9196 -DE/DX = 0.0 ! ! D12 D(28,1,18,27) -177.72 -DE/DX = 0.0 ! ! D13 D(29,1,18,19) -174.5532 -DE/DX = 0.0 ! ! D14 D(29,1,18,23) -50.3862 -DE/DX = 0.0 ! ! D15 D(29,1,18,27) 66.9742 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.3172 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 1.0941 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.3243 -DE/DX = 0.0 ! ! D19 D(7,2,3,17) -179.2644 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.3226 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.8778 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.3156 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.484 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.1025 -DE/DX = 0.0 ! ! D25 D(2,3,4,16) -179.7854 -DE/DX = 0.0 ! ! D26 D(17,3,4,5) 179.487 -DE/DX = 0.0 ! ! D27 D(17,3,4,16) -0.196 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1352 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.9074 -DE/DX = 0.0 ! ! D30 D(16,4,5,6) 179.5434 -DE/DX = 0.0 ! ! D31 D(16,4,5,10) -0.2288 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.1442 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.7214 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 179.9257 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) 0.0601 -DE/DX = 0.0 ! ! D36 D(4,5,10,11) -0.0162 -DE/DX = 0.0 ! ! D37 D(4,5,10,15) -179.9908 -DE/DX = 0.0 ! ! D38 D(6,5,10,11) -179.7877 -DE/DX = 0.0 ! ! D39 D(6,5,10,15) 0.2378 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.0844 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.7148 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) 179.9464 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.1472 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -179.9483 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -59.6082 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 59.7209 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) 0.0264 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) 120.3665 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) -120.3044 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -58.1383 -DE/DX = 0.0 ! ! D51 D(1,18,19,21) 62.2365 -DE/DX = 0.0 ! ! D52 D(1,18,19,22) -178.4391 -DE/DX = 0.0 ! ! D53 D(23,18,19,20) 178.1666 -DE/DX = 0.0 ! ! D54 D(23,18,19,21) -61.4586 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 57.8658 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 60.0225 -DE/DX = 0.0 ! ! D57 D(27,18,19,21) -179.6027 -DE/DX = 0.0 ! ! D58 D(27,18,19,22) -60.2783 -DE/DX = 0.0 ! ! D59 D(1,18,23,24) 57.8224 -DE/DX = 0.0 ! ! D60 D(1,18,23,25) 178.1671 -DE/DX = 0.0 ! ! D61 D(1,18,23,26) -62.2473 -DE/DX = 0.0 ! ! D62 D(19,18,23,24) -177.3424 -DE/DX = 0.0 ! ! D63 D(19,18,23,25) -56.9977 -DE/DX = 0.0 ! ! D64 D(19,18,23,26) 62.5879 -DE/DX = 0.0 ! ! D65 D(27,18,23,24) -59.2045 -DE/DX = 0.0 ! ! D66 D(27,18,23,25) 61.1402 -DE/DX = 0.0 ! ! D67 D(27,18,23,26) -179.2743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010117 -0.000214 -0.010007 2 6 0 0.033043 -0.001084 1.499137 3 6 0 1.246739 0.013493 2.191875 4 6 0 1.281308 -0.001300 3.579446 5 6 0 0.096153 -0.029153 4.321546 6 6 0 -1.120621 -0.038782 3.632816 7 6 0 -1.148526 -0.024096 2.247349 8 1 0 -2.102971 -0.027226 1.732419 9 1 0 -2.037344 -0.055713 4.208347 10 6 0 0.077026 -0.044002 5.817371 11 6 0 1.394341 -0.028715 6.568749 12 1 0 1.186868 -0.043567 7.636479 13 1 0 2.004806 -0.896361 6.305366 14 1 0 1.973610 0.865339 6.323852 15 8 0 -0.976216 -0.068427 6.425744 16 1 0 2.240750 0.014285 4.080695 17 1 0 2.178487 0.043541 1.637125 18 6 0 0.383178 -1.352068 -0.664194 19 6 0 -0.620128 -2.456845 -0.319862 20 1 0 -0.702558 -2.609709 0.757810 21 1 0 -1.616503 -2.210116 -0.700728 22 1 0 -0.320687 -3.406489 -0.769982 23 6 0 0.516886 -1.185214 -2.181443 24 1 0 1.265481 -0.430901 -2.437425 25 1 0 0.811903 -2.124553 -2.655471 26 1 0 -0.434037 -0.875132 -2.625927 27 1 0 1.362014 -1.649167 -0.269014 28 1 0 -0.984144 0.296462 -0.359635 29 1 0 0.707981 0.760845 -0.374238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509319 0.000000 3 C 2.525411 1.397553 0.000000 4 C 3.807900 2.426077 1.388081 0.000000 5 C 4.332504 2.823254 2.420985 1.398600 0.000000 6 C 3.814475 2.425891 2.771901 2.402814 1.398206 7 C 2.537455 1.398734 2.396202 2.771118 2.418997 8 H 2.738963 2.148874 3.381318 3.855583 3.397017 9 H 4.689316 3.410176 3.854367 3.378154 2.136663 10 C 5.827927 4.318671 3.809955 2.541737 1.496021 11 C 6.722865 5.249272 4.379566 2.991564 2.595229 12 H 7.736625 6.245004 5.445233 4.058352 3.489792 13 H 6.683247 5.271546 4.280573 2.958922 2.886268 14 H 6.687470 5.272036 4.281031 2.960086 2.886900 15 O 6.511252 5.029373 4.782666 3.633502 2.362026 16 H 4.659375 3.396858 2.134409 1.082600 2.158517 17 H 2.723378 2.150340 1.084807 2.139989 3.398164 18 C 1.547464 2.574443 3.281405 4.543093 5.166246 19 C 2.555045 3.125085 3.987052 4.984954 5.286721 20 H 2.811923 2.809911 3.568962 4.324483 4.471848 21 H 2.829603 3.527071 4.637859 5.621037 5.736987 22 H 3.505667 4.107409 4.788078 5.751454 6.124036 23 C 2.525108 3.896529 4.592983 5.930753 6.618335 24 H 2.766548 4.147309 4.650618 6.032209 6.871130 25 H 3.486281 4.730382 5.315739 6.603237 7.319957 26 H 2.793885 4.242438 5.179370 6.497126 7.018844 27 H 2.147966 2.758388 2.972154 4.187198 5.029920 28 H 1.094902 2.139682 3.401045 4.553822 4.815239 29 H 1.094938 2.132045 2.726487 4.067086 4.800919 6 7 8 9 10 6 C 0.000000 7 C 1.385826 0.000000 8 H 2.139311 1.084493 0.000000 9 H 1.082545 2.153256 2.476961 0.000000 10 C 2.491318 3.774578 4.630281 2.657002 0.000000 11 C 3.865855 5.014050 5.968356 4.165176 1.516615 12 H 4.621022 5.873429 6.758789 4.706143 2.130939 13 H 4.200744 5.212663 6.208145 4.630675 2.163559 14 H 4.199212 5.211210 6.204550 4.627252 2.163436 15 O 2.796816 4.182182 4.826859 2.458253 1.216567 16 H 3.391494 3.853547 4.938019 4.280571 2.775094 17 H 3.856641 3.383189 4.283103 4.939055 4.679558 18 C 4.738188 3.547776 3.698635 5.592953 6.619324 19 C 4.660599 3.576038 3.509093 5.317764 6.631250 20 H 3.879446 3.017119 3.095196 4.495637 5.726235 21 H 4.872390 3.699843 3.304824 5.377505 7.074299 22 H 5.600533 4.607622 4.567052 6.241663 7.406599 23 C 6.148279 4.871959 4.850041 6.973469 8.091778 24 H 6.534146 5.285833 5.375595 7.430727 8.348879 25 H 6.901278 5.682679 5.669996 7.714292 8.755444 26 H 6.351594 4.998357 4.743360 7.067484 8.499485 27 H 4.897050 3.908421 4.317702 5.843072 6.424316 28 H 4.008825 2.631757 2.394418 4.701033 6.276735 29 H 4.476570 3.306882 3.600071 5.404041 6.275501 11 12 13 14 15 11 C 0.000000 12 H 1.087802 0.000000 13 H 1.093091 1.779928 0.000000 14 H 1.093096 1.779905 1.762074 0.000000 15 O 2.375199 2.478998 3.096201 3.095768 0.000000 16 H 2.628435 3.709126 2.415390 2.414004 3.981831 17 H 4.994099 6.081377 4.765087 4.762640 5.735466 18 C 7.422208 8.441521 7.170224 7.501944 7.332320 19 C 7.576732 8.508379 7.295137 7.867867 7.164813 20 H 6.695187 7.580970 6.406306 7.086513 6.217595 21 H 8.165107 9.058799 7.995321 8.467116 7.468828 22 H 8.258792 9.178810 7.859338 8.592718 7.959325 23 C 8.869795 9.906757 8.621094 8.869434 8.806829 24 H 9.016070 10.081654 8.786333 8.884912 9.149446 25 H 9.477236 10.506919 9.122942 9.535055 9.481218 26 H 9.412834 10.422850 9.258315 9.429982 9.103707 27 H 7.027227 8.068795 6.648486 7.082562 7.265387 28 H 7.332492 8.292572 7.401276 7.330821 6.795188 29 H 7.021365 8.065234 7.003227 6.817415 7.054359 16 17 18 19 20 16 H 0.000000 17 H 2.444538 0.000000 18 C 5.275553 3.235263 0.000000 19 C 5.801380 4.232490 1.531574 0.000000 20 H 5.156547 4.014144 2.186911 1.091577 0.000000 21 H 6.533633 4.994644 2.176305 1.094850 1.767003 22 H 6.464651 4.893132 2.174227 1.092747 1.764888 23 C 6.604913 4.341914 1.532241 2.524941 3.486465 24 H 6.605696 4.202455 2.184343 3.484830 4.339344 25 H 7.210559 4.999456 2.178468 2.759746 3.765562 26 H 7.274910 5.083587 2.178004 2.802566 3.811894 27 H 4.739116 2.676800 1.096610 2.140984 2.497892 28 H 5.495097 3.748767 2.163325 2.777550 3.126308 29 H 4.770027 2.592777 2.157307 3.481431 3.825152 21 22 23 24 25 21 H 0.000000 22 H 1.765005 0.000000 23 C 2.791825 2.761849 0.000000 24 H 3.806252 3.761704 1.093120 0.000000 25 H 3.118573 2.545817 1.092747 1.766843 0.000000 26 H 2.624271 3.140883 1.094518 1.766702 1.764735 27 H 3.061470 2.484075 2.141700 2.489076 2.494753 28 H 2.607518 3.784230 2.787012 3.147551 3.789190 29 H 3.786348 4.310620 2.662640 2.446999 3.679721 26 27 28 29 26 H 0.000000 27 H 3.062673 0.000000 28 H 2.609852 3.049285 0.000000 29 H 3.008443 2.499398 1.754752 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329225 -0.090614 -0.879953 2 6 0 -0.844015 -0.040569 -0.615962 3 6 0 -0.136176 -1.206569 -0.311721 4 6 0 1.227169 -1.171644 -0.053189 5 6 0 1.929333 0.037257 -0.093237 6 6 0 1.226255 1.205702 -0.402100 7 6 0 -0.134909 1.164324 -0.659073 8 1 0 -0.660715 2.081375 -0.901293 9 1 0 1.771689 2.140135 -0.437298 10 6 0 3.398139 0.130348 0.175137 11 6 0 4.165820 -1.135139 0.505785 12 1 0 5.209735 -0.876866 0.669650 13 1 0 3.764635 -1.612543 1.403551 14 1 0 4.094740 -1.859687 -0.309590 15 8 0 3.971900 1.202185 0.130441 16 1 0 1.741820 -2.096254 0.175402 17 1 0 -0.658544 -2.156898 -0.283225 18 6 0 -3.205461 -0.276035 0.381979 19 6 0 -3.082182 0.904837 1.349483 20 1 0 -2.050533 1.062109 1.669649 21 1 0 -3.432568 1.830143 0.880722 22 1 0 -3.687709 0.738177 2.243718 23 6 0 -4.666149 -0.507214 -0.018906 24 1 0 -4.769629 -1.377175 -0.672641 25 1 0 -5.293459 -0.672291 0.860485 26 1 0 -5.067009 0.360182 -0.552672 27 1 0 -2.850267 -1.175383 0.899245 28 1 0 -2.639974 0.826203 -1.391513 29 1 0 -2.539007 -0.916812 -1.567179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2539323 0.3337919 0.3156698 ********************************************************************** 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) (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) (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 -- -19.11000 -10.26249 -10.19541 -10.19007 -10.18716 Alpha occ. eigenvalues -- -10.18424 -10.18333 -10.18263 -10.18122 -10.17940 Alpha occ. eigenvalues -- -10.17455 -10.16399 -10.16071 -1.04422 -0.87651 Alpha occ. eigenvalues -- -0.82332 -0.78173 -0.76177 -0.74257 -0.69542 Alpha occ. eigenvalues -- -0.69118 -0.62175 -0.61941 -0.57120 -0.56113 Alpha occ. eigenvalues -- -0.50644 -0.49008 -0.46717 -0.46115 -0.45223 Alpha occ. eigenvalues -- -0.45007 -0.44712 -0.43374 -0.42613 -0.41686 Alpha occ. eigenvalues -- -0.39414 -0.39020 -0.38716 -0.38423 -0.36930 Alpha occ. eigenvalues -- -0.36115 -0.35246 -0.34082 -0.33740 -0.33349 Alpha occ. eigenvalues -- -0.26912 -0.25876 -0.25705 Alpha virt. eigenvalues -- -0.06552 -0.02497 -0.00515 0.00495 0.01260 Alpha virt. eigenvalues -- 0.01512 0.02332 0.03028 0.03565 0.03945 Alpha virt. eigenvalues -- 0.04427 0.04602 0.05014 0.05624 0.06302 Alpha virt. eigenvalues -- 0.06946 0.07042 0.07612 0.08225 0.08991 Alpha virt. eigenvalues -- 0.09140 0.09349 0.09756 0.10593 0.10939 Alpha virt. eigenvalues -- 0.11087 0.12106 0.12337 0.12929 0.13631 Alpha virt. eigenvalues -- 0.14200 0.14695 0.15152 0.15402 0.15767 Alpha virt. eigenvalues -- 0.16320 0.16443 0.16904 0.18036 0.18383 Alpha virt. eigenvalues -- 0.18817 0.19417 0.19495 0.19663 0.20171 Alpha virt. eigenvalues -- 0.20503 0.21177 0.21525 0.21783 0.21951 Alpha virt. eigenvalues -- 0.22134 0.22377 0.22924 0.23106 0.23755 Alpha virt. eigenvalues -- 0.24360 0.24879 0.25263 0.25559 0.26418 Alpha virt. eigenvalues -- 0.26563 0.27119 0.27607 0.28015 0.28504 Alpha virt. eigenvalues -- 0.29188 0.29481 0.30307 0.30766 0.31464 Alpha virt. eigenvalues -- 0.31850 0.32775 0.33145 0.33991 0.34603 Alpha virt. eigenvalues -- 0.35579 0.37056 0.37860 0.39269 0.40072 Alpha virt. eigenvalues -- 0.41512 0.41686 0.42553 0.43336 0.45530 Alpha virt. eigenvalues -- 0.46412 0.46565 0.48119 0.48672 0.49338 Alpha virt. eigenvalues -- 0.51135 0.51297 0.51460 0.52164 0.52653 Alpha virt. eigenvalues -- 0.53362 0.53859 0.54680 0.55330 0.55911 Alpha virt. eigenvalues -- 0.56420 0.57336 0.58287 0.58702 0.59800 Alpha virt. eigenvalues -- 0.60306 0.60592 0.61122 0.61626 0.62150 Alpha virt. eigenvalues -- 0.62675 0.63185 0.64001 0.64697 0.65237 Alpha virt. eigenvalues -- 0.66520 0.66859 0.67536 0.68368 0.68826 Alpha virt. eigenvalues -- 0.69243 0.69776 0.70329 0.71189 0.71593 Alpha virt. eigenvalues -- 0.71969 0.72637 0.73744 0.74250 0.74953 Alpha virt. eigenvalues -- 0.75443 0.76608 0.77196 0.77603 0.78376 Alpha virt. eigenvalues -- 0.79822 0.80511 0.81211 0.81944 0.82879 Alpha virt. eigenvalues -- 0.84319 0.84799 0.85399 0.86725 0.87348 Alpha virt. eigenvalues -- 0.87991 0.88103 0.90805 0.92090 0.93623 Alpha virt. eigenvalues -- 0.96207 0.97279 0.98104 0.99088 0.99549 Alpha virt. eigenvalues -- 1.01414 1.02369 1.05004 1.05413 1.05943 Alpha virt. eigenvalues -- 1.07697 1.08582 1.09523 1.10822 1.11980 Alpha virt. eigenvalues -- 1.12598 1.14497 1.15444 1.17199 1.18823 Alpha virt. eigenvalues -- 1.19817 1.20032 1.20714 1.21479 1.22076 Alpha virt. eigenvalues -- 1.23102 1.24843 1.25876 1.26144 1.28367 Alpha virt. eigenvalues -- 1.28791 1.30846 1.31183 1.32134 1.32833 Alpha virt. eigenvalues -- 1.33451 1.35037 1.35900 1.36631 1.37088 Alpha virt. eigenvalues -- 1.37442 1.39452 1.40780 1.42913 1.44729 Alpha virt. eigenvalues -- 1.44804 1.47197 1.48285 1.48870 1.51315 Alpha virt. eigenvalues -- 1.52576 1.53240 1.54553 1.57503 1.62996 Alpha virt. eigenvalues -- 1.64521 1.65920 1.66557 1.70413 1.70747 Alpha virt. eigenvalues -- 1.72696 1.74694 1.75123 1.75799 1.78212 Alpha virt. eigenvalues -- 1.78731 1.80321 1.81941 1.83641 1.85719 Alpha virt. eigenvalues -- 1.87801 1.88048 1.90236 1.93091 1.95942 Alpha virt. eigenvalues -- 1.97648 1.98194 2.00430 2.02178 2.04221 Alpha virt. eigenvalues -- 2.07607 2.12249 2.12691 2.13765 2.18983 Alpha virt. eigenvalues -- 2.21043 2.22222 2.23788 2.24886 2.26102 Alpha virt. eigenvalues -- 2.28481 2.29867 2.30554 2.32293 2.33733 Alpha virt. eigenvalues -- 2.34480 2.37083 2.37528 2.38221 2.39103 Alpha virt. eigenvalues -- 2.39322 2.41048 2.42980 2.45467 2.46376 Alpha virt. eigenvalues -- 2.48437 2.52686 2.54489 2.56637 2.58760 Alpha virt. eigenvalues -- 2.62939 2.63876 2.65172 2.65630 2.68244 Alpha virt. eigenvalues -- 2.69120 2.70976 2.73105 2.74477 2.75560 Alpha virt. eigenvalues -- 2.76860 2.78067 2.78778 2.80705 2.80924 Alpha virt. eigenvalues -- 2.84194 2.87411 2.88380 2.89052 2.89800 Alpha virt. eigenvalues -- 2.91113 2.92984 2.95508 2.98360 3.01329 Alpha virt. eigenvalues -- 3.03010 3.05022 3.08673 3.10062 3.11193 Alpha virt. eigenvalues -- 3.12388 3.12975 3.15716 3.17319 3.18793 Alpha virt. eigenvalues -- 3.20919 3.22168 3.23889 3.28170 3.28579 Alpha virt. eigenvalues -- 3.29764 3.30685 3.31008 3.31734 3.33000 Alpha virt. eigenvalues -- 3.35265 3.36082 3.36394 3.37499 3.39584 Alpha virt. eigenvalues -- 3.41167 3.42318 3.43605 3.45975 3.47253 Alpha virt. eigenvalues -- 3.48508 3.49253 3.49684 3.51235 3.52241 Alpha virt. eigenvalues -- 3.53170 3.54158 3.55511 3.55645 3.56953 Alpha virt. eigenvalues -- 3.60361 3.61366 3.61805 3.62270 3.63523 Alpha virt. eigenvalues -- 3.64282 3.65226 3.67032 3.67181 3.67603 Alpha virt. eigenvalues -- 3.70220 3.71714 3.72956 3.74617 3.75553 Alpha virt. eigenvalues -- 3.77970 3.78841 3.81471 3.82761 3.83898 Alpha virt. eigenvalues -- 3.86531 3.87326 3.88662 3.92272 3.93348 Alpha virt. eigenvalues -- 3.97510 3.98055 4.05124 4.06653 4.08967 Alpha virt. eigenvalues -- 4.12966 4.16581 4.18929 4.19579 4.21530 Alpha virt. eigenvalues -- 4.23776 4.24763 4.27318 4.27984 4.30434 Alpha virt. eigenvalues -- 4.34400 4.36617 4.40450 4.49794 4.52009 Alpha virt. eigenvalues -- 4.55554 4.67964 4.70342 4.82201 4.95422 Alpha virt. eigenvalues -- 5.08532 5.30707 5.40793 6.05729 6.82146 Alpha virt. eigenvalues -- 6.88110 7.05720 7.25363 7.30138 23.68976 Alpha virt. eigenvalues -- 23.84397 23.93803 23.97396 24.00611 24.03437 Alpha virt. eigenvalues -- 24.04101 24.06965 24.14074 24.17152 24.18828 Alpha virt. eigenvalues -- 24.20405 50.05950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.199145 -2.241399 1.228830 -0.299861 -0.429765 -0.034510 2 C -2.241399 7.089201 -0.389174 0.129866 -0.335957 -0.239913 3 C 1.228830 -0.389174 5.820436 0.539161 -0.260333 -0.128880 4 C -0.299861 0.129866 0.539161 6.298277 -0.203520 -0.479887 5 C -0.429765 -0.335957 -0.260333 -0.203520 6.385882 0.520754 6 C -0.034510 -0.239913 -0.128880 -0.479887 0.520754 5.710249 7 C -1.108516 0.986501 -0.544072 -0.246358 0.009843 0.588461 8 H -0.011717 -0.063481 0.015304 -0.000784 0.018647 -0.016517 9 H 0.004400 0.011454 0.000470 0.005288 -0.053483 0.410684 10 C -0.046777 0.034327 -0.053785 0.917217 -0.550033 -0.265312 11 C 0.004791 -0.010686 0.046186 -0.095733 0.010860 -0.097761 12 H -0.000015 -0.000387 -0.003406 -0.008672 -0.000606 0.002140 13 H 0.000889 0.002813 0.010540 -0.008360 0.011916 0.009739 14 H 0.000074 0.001566 0.005848 0.001619 0.009134 0.002848 15 O 0.004597 0.020519 0.004360 -0.152951 0.008779 0.090170 16 H 0.006125 0.033710 -0.004728 0.391845 -0.103773 0.019074 17 H -0.030449 -0.014154 0.359356 -0.029533 0.030598 0.000387 18 C -0.711903 0.382241 -0.228252 0.005623 0.041584 0.071037 19 C -0.140647 0.146285 -0.018157 0.009954 -0.002633 -0.017066 20 H -0.030065 0.008074 0.000631 -0.001616 -0.001242 0.002468 21 H -0.010669 0.000042 -0.001297 0.000818 0.000607 -0.000768 22 H 0.019114 0.005906 0.003406 0.000961 -0.000087 -0.002224 23 C 0.414014 -0.286280 0.094745 -0.004381 -0.009380 -0.005148 24 H 0.021326 -0.026326 0.006578 -0.000307 -0.000239 0.000004 25 H 0.006484 0.012707 -0.001018 0.000287 0.000245 0.000158 26 H -0.021738 -0.006952 -0.002744 -0.000388 -0.000163 -0.000113 27 H -0.009035 -0.026175 -0.001475 -0.003898 -0.000259 0.002677 28 H 0.620553 -0.199938 0.041449 -0.006792 -0.004074 0.013293 29 H 0.418091 -0.058640 -0.011230 -0.002096 0.002457 0.003564 7 8 9 10 11 12 1 C -1.108516 -0.011717 0.004400 -0.046777 0.004791 -0.000015 2 C 0.986501 -0.063481 0.011454 0.034327 -0.010686 -0.000387 3 C -0.544072 0.015304 0.000470 -0.053785 0.046186 -0.003406 4 C -0.246358 -0.000784 0.005288 0.917217 -0.095733 -0.008672 5 C 0.009843 0.018647 -0.053483 -0.550033 0.010860 -0.000606 6 C 0.588461 -0.016517 0.410684 -0.265312 -0.097761 0.002140 7 C 5.934424 0.393030 -0.035838 -0.093775 0.004153 0.001345 8 H 0.393030 0.582479 -0.005888 -0.000663 0.000069 -0.000000 9 H -0.035838 -0.005888 0.533341 -0.006337 0.003492 -0.000022 10 C -0.093775 -0.000663 -0.006337 5.911724 -0.110677 -0.053881 11 C 0.004153 0.000069 0.003492 -0.110677 5.544173 0.443455 12 H 0.001345 -0.000000 -0.000022 -0.053881 0.443455 0.509795 13 H -0.000832 -0.000000 0.000003 -0.055333 0.394099 -0.021853 14 H 0.000264 -0.000000 0.000005 -0.050727 0.395101 -0.021836 15 O 0.056988 0.000217 0.007787 0.146850 -0.008480 0.004011 16 H -0.004260 0.000120 -0.000409 0.007398 -0.018942 0.000120 17 H 0.026272 -0.000420 0.000091 -0.001921 0.002058 -0.000001 18 C 0.301075 0.000899 -0.000537 0.005386 0.000198 0.000001 19 C -0.003453 -0.002438 0.000173 -0.001235 0.000208 -0.000001 20 H 0.008993 -0.000412 -0.000001 -0.000655 -0.000019 0.000000 21 H -0.002765 0.000045 -0.000000 0.000181 -0.000004 0.000000 22 H -0.004220 0.000021 0.000000 -0.000023 -0.000002 -0.000000 23 C -0.087626 0.000811 -0.000045 -0.000900 -0.000094 -0.000000 24 H -0.004030 0.000002 0.000000 -0.000020 0.000001 0.000000 25 H 0.002338 0.000005 0.000000 0.000009 0.000000 0.000000 26 H 0.001981 0.000021 -0.000000 0.000003 -0.000000 -0.000000 27 H 0.003281 0.000096 -0.000001 0.000433 -0.000025 0.000000 28 H -0.044245 0.005793 -0.000067 -0.000214 -0.000014 0.000000 29 H 0.012762 0.000093 0.000021 0.000308 0.000023 -0.000000 13 14 15 16 17 18 1 C 0.000889 0.000074 0.004597 0.006125 -0.030449 -0.711903 2 C 0.002813 0.001566 0.020519 0.033710 -0.014154 0.382241 3 C 0.010540 0.005848 0.004360 -0.004728 0.359356 -0.228252 4 C -0.008360 0.001619 -0.152951 0.391845 -0.029533 0.005623 5 C 0.011916 0.009134 0.008779 -0.103773 0.030598 0.041584 6 C 0.009739 0.002848 0.090170 0.019074 0.000387 0.071037 7 C -0.000832 0.000264 0.056988 -0.004260 0.026272 0.301075 8 H -0.000000 -0.000000 0.000217 0.000120 -0.000420 0.000899 9 H 0.000003 0.000005 0.007787 -0.000409 0.000091 -0.000537 10 C -0.055333 -0.050727 0.146850 0.007398 -0.001921 0.005386 11 C 0.394099 0.395101 -0.008480 -0.018942 0.002058 0.000198 12 H -0.021853 -0.021836 0.004011 0.000120 -0.000001 0.000001 13 H 0.548634 -0.033916 0.002615 -0.000934 0.000009 0.000078 14 H -0.033916 0.548839 0.002473 -0.000777 -0.000019 -0.000056 15 O 0.002615 0.002473 8.282325 0.000289 0.000026 -0.000155 16 H -0.000934 -0.000777 0.000289 0.587652 -0.006336 0.000103 17 H 0.000009 -0.000019 0.000026 -0.006336 0.584385 -0.006599 18 C 0.000078 -0.000056 -0.000155 0.000103 -0.006599 5.403003 19 C -0.000038 0.000012 0.000092 -0.000016 0.003303 0.231297 20 H 0.000000 -0.000000 -0.000003 -0.000005 -0.000036 -0.015891 21 H 0.000000 0.000000 0.000000 -0.000000 0.000003 -0.038602 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.041765 23 C 0.000008 -0.000003 0.000005 0.000034 -0.003156 -0.020741 24 H -0.000000 0.000000 -0.000000 -0.000000 0.000056 -0.062030 25 H 0.000000 0.000000 -0.000000 0.000000 0.000028 -0.035470 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000160 27 H 0.000000 -0.000000 0.000001 0.000028 0.001346 0.402034 28 H -0.000000 -0.000000 0.000003 0.000028 -0.000128 -0.089594 29 H -0.000000 0.000000 -0.000001 -0.000036 0.002669 -0.041255 19 20 21 22 23 24 1 C -0.140647 -0.030065 -0.010669 0.019114 0.414014 0.021326 2 C 0.146285 0.008074 0.000042 0.005906 -0.286280 -0.026326 3 C -0.018157 0.000631 -0.001297 0.003406 0.094745 0.006578 4 C 0.009954 -0.001616 0.000818 0.000961 -0.004381 -0.000307 5 C -0.002633 -0.001242 0.000607 -0.000087 -0.009380 -0.000239 6 C -0.017066 0.002468 -0.000768 -0.002224 -0.005148 0.000004 7 C -0.003453 0.008993 -0.002765 -0.004220 -0.087626 -0.004030 8 H -0.002438 -0.000412 0.000045 0.000021 0.000811 0.000002 9 H 0.000173 -0.000001 -0.000000 0.000000 -0.000045 0.000000 10 C -0.001235 -0.000655 0.000181 -0.000023 -0.000900 -0.000020 11 C 0.000208 -0.000019 -0.000004 -0.000002 -0.000094 0.000001 12 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000038 0.000000 0.000000 0.000000 0.000008 -0.000000 14 H 0.000012 -0.000000 0.000000 -0.000000 -0.000003 0.000000 15 O 0.000092 -0.000003 0.000000 -0.000000 0.000005 -0.000000 16 H -0.000016 -0.000005 -0.000000 0.000000 0.000034 -0.000000 17 H 0.003303 -0.000036 0.000003 0.000002 -0.003156 0.000056 18 C 0.231297 -0.015891 -0.038602 -0.041765 -0.020741 -0.062030 19 C 5.302225 0.405657 0.420795 0.409970 -0.173699 0.010802 20 H 0.405657 0.545792 -0.030769 -0.025755 0.007282 -0.000374 21 H 0.420795 -0.030769 0.564101 -0.031924 -0.000848 -0.000281 22 H 0.409970 -0.025755 -0.031924 0.571200 -0.015402 0.000114 23 C -0.173699 0.007282 -0.000848 -0.015402 5.442539 0.430559 24 H 0.010802 -0.000374 -0.000281 0.000114 0.430559 0.571362 25 H -0.012197 0.000049 -0.000448 0.003359 0.403158 -0.026913 26 H -0.007457 -0.000151 0.003729 -0.000464 0.404616 -0.033041 27 H -0.041293 -0.004592 0.008493 -0.006496 -0.028877 -0.007009 28 H -0.007710 0.000267 0.002217 -0.000097 0.009324 -0.000640 29 H 0.009165 0.000058 -0.000151 -0.000315 -0.002390 0.003669 25 26 27 28 29 1 C 0.006484 -0.021738 -0.009035 0.620553 0.418091 2 C 0.012707 -0.006952 -0.026175 -0.199938 -0.058640 3 C -0.001018 -0.002744 -0.001475 0.041449 -0.011230 4 C 0.000287 -0.000388 -0.003898 -0.006792 -0.002096 5 C 0.000245 -0.000163 -0.000259 -0.004074 0.002457 6 C 0.000158 -0.000113 0.002677 0.013293 0.003564 7 C 0.002338 0.001981 0.003281 -0.044245 0.012762 8 H 0.000005 0.000021 0.000096 0.005793 0.000093 9 H 0.000000 -0.000000 -0.000001 -0.000067 0.000021 10 C 0.000009 0.000003 0.000433 -0.000214 0.000308 11 C 0.000000 -0.000000 -0.000025 -0.000014 0.000023 12 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 O -0.000000 0.000000 0.000001 0.000003 -0.000001 16 H 0.000000 0.000000 0.000028 0.000028 -0.000036 17 H 0.000028 -0.000000 0.001346 -0.000128 0.002669 18 C -0.035470 -0.000160 0.402034 -0.089594 -0.041255 19 C -0.012197 -0.007457 -0.041293 -0.007710 0.009165 20 H 0.000049 -0.000151 -0.004592 0.000267 0.000058 21 H -0.000448 0.003729 0.008493 0.002217 -0.000151 22 H 0.003359 -0.000464 -0.006496 -0.000097 -0.000315 23 C 0.403158 0.404616 -0.028877 0.009324 -0.002390 24 H -0.026913 -0.033041 -0.007009 -0.000640 0.003669 25 H 0.567328 -0.032108 -0.006817 -0.000224 0.000033 26 H -0.032108 0.563322 0.008621 0.004080 -0.000060 27 H -0.006817 0.008621 0.647449 0.008837 -0.007503 28 H -0.000224 0.004080 0.008837 0.565706 -0.035130 29 H 0.000033 -0.000060 -0.007503 -0.035130 0.589224 Mulliken charges: 1 1 C -0.821366 2 C 1.034252 3 C -0.528750 4 C -0.755779 5 C 0.904242 6 C -0.159607 7 C -0.151722 8 H 0.084668 9 H 0.125420 10 C 0.268430 11 C -0.506429 12 H 0.149814 13 H 0.139922 14 H 0.139552 15 O -0.470515 16 H 0.093687 17 H 0.082163 18 C 0.448451 19 C -0.521897 20 H 0.132317 21 H 0.117496 22 H 0.114721 23 C -0.568121 24 H 0.116738 25 H 0.119005 26 H 0.119164 27 H 0.060158 28 H 0.117316 29 H 0.116670 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.587379 2 C 1.034252 3 C -0.446587 4 C -0.662092 5 C 0.904242 6 C -0.034187 7 C -0.067054 10 C 0.268430 11 C -0.077142 15 O -0.470515 18 C 0.508609 19 C -0.157364 23 C -0.213214 Electronic spatial extent (au): = 3605.3241 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7442 Y= -2.5206 Z= 0.0357 Tot= 3.7263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.1064 YY= -78.2104 ZZ= -81.6951 XY= -10.4504 XZ= 1.2273 YZ= -1.6872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7691 YY= 4.1269 ZZ= 0.6422 XY= -10.4504 XZ= 1.2273 YZ= -1.6872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6563 YYY= -0.9755 ZZZ= 5.2893 XYY= -4.2493 XXY= -44.2324 XXZ= 3.5003 XZZ= 3.6407 YZZ= 0.3636 YYZ= -3.1604 XYZ= -1.4184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4323.3805 YYYY= -529.6519 ZZZZ= -314.2818 XXXY= -176.9072 XXXZ= -0.9710 YYYX= -0.6228 YYYZ= -7.7017 ZZZX= 2.9163 ZZZY= -1.4729 XXYY= -810.3523 XXZZ= -722.8226 YYZZ= -145.5269 XXYZ= -13.8187 YYXZ= 5.6166 ZZXY= 5.0489 N-N= 7.491705239766D+02 E-N=-2.758174384209D+03 KE= 5.399062767421D+02 B after Tr= -0.019472 0.002011 0.014324 Rot= 0.999999 0.000283 -0.000823 -0.000917 Ang= 0.14 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,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 C,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 H,11,B11,10,A10,5,D9,0 H,11,B12,10,A11,5,D10,0 H,11,B13,10,A12,5,D11,0 O,10,B14,5,A13,4,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,2,A15,7,D14,0 C,1,B17,2,A16,3,D15,0 C,18,B18,1,A17,2,D16,0 H,19,B19,18,A18,1,D17,0 H,19,B20,18,A19,1,D18,0 H,19,B21,18,A20,1,D19,0 C,18,B22,1,A21,2,D20,0 H,23,B23,18,A22,1,D21,0 H,23,B24,18,A23,1,D22,0 H,23,B25,18,A24,1,D23,0 H,18,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.50931886 B2=1.39755268 B3=1.38808086 B4=1.39859958 B5=1.39820618 B6=1.38582631 B7=1.08449345 B8=1.08254482 B9=1.49602094 B10=1.51661478 B11=1.08780236 B12=1.09309112 B13=1.0930961 B14=1.21656672 B15=1.0826002 B16=1.08480695 B17=1.54746372 B18=1.53157435 B19=1.09157671 B20=1.09484995 B21=1.09274687 B22=1.53224061 B23=1.09311973 B24=1.09274688 B25=1.09451822 B26=1.09661046 B27=1.09490245 B28=1.09493841 A1=120.58438564 A2=121.13214336 A3=120.63161391 A4=118.43762235 A5=120.65743888 A6=119.49706466 A7=118.37021389 A8=122.79018689 A9=118.95750929 A10=108.6924447 A11=110.95958855 A12=110.94940455 A13=120.74886068 A14=118.99622684 A15=119.51955048 A16=114.74205244 A17=112.15930384 A18=111.86631177 A19=110.81773181 A20=110.77830506 A21=110.15241735 A22=111.51765193 A23=111.06960168 A24=110.92607595 A25=107.42891545 A26=109.46532548 A27=108.86448077 D1=-179.31716912 D2=-0.10248111 D3=-0.13523666 D4=0.14416886 D5=-179.7148291 D6=-179.72137493 D7=-179.90743031 D8=-0.01622427 D9=-179.94827891 D10=-59.60818825 D11=59.72094175 D12=-179.99075662 D13=-179.78544404 D14=-179.26440407 D15=74.90143274 D16=63.6658727 D17=-58.13829131 D18=62.23651631 D19=-178.43907404 D20=-172.16716452 D21=57.82242542 D22=178.16714774 D23=-62.24733751 D24=-54.80675411 D25=-162.59687697 D26=-46.5367425 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\07-A ug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C12H16O 4′-isobutylacetophenone conformer 2\\0,1\C,0.0101171773,-0.000214175 9,-0.0100069828\C,0.0330432948,-0.0010840579,1.4991374992\C,1.24673860 76,0.0134928025,2.1918745966\C,1.2813077837,-0.0012999947,3.5794460754 \C,0.0961528099,-0.0291528243,4.3215462571\C,-1.1206210332,-0.03878236 6,3.6328161054\C,-1.1485263396,-0.0240955778,2.2473486224\H,-2.1029706 736,-0.0272257827,1.7324192583\H,-2.037344112,-0.0557134534,4.20834666 6\C,0.0770263336,-0.0440016786,5.8173712307\C,1.3943412797,-0.02871458 15,6.5687486548\H,1.1868680584,-0.0435665915,7.6364790749\H,2.00480570 03,-0.8963612397,6.305365531\H,1.9736101964,0.865339322,6.3238522975\O ,-0.9762164052,-0.0684269353,6.4257442518\H,2.240750487,0.0142854267,4 .0806945005\H,2.1784873321,0.0435410998,1.6371246232\C,0.3831782846,-1 .352067888,-0.6641941993\C,-0.6201279188,-2.4568448978,-0.3198623499\H ,-0.7025580763,-2.6097090137,0.7578099292\H,-1.6165027344,-2.210115550 2,-0.7007275179\H,-0.3206867134,-3.4064885512,-0.7699819141\C,0.516885 5497,-1.1852140673,-2.18144285\H,1.265481256,-0.4309008797,-2.43742494 84\H,0.8119026772,-2.1245531604,-2.6554710183\H,-0.4340368694,-0.87513 24221,-2.625926889\H,1.3620138784,-1.6491674175,-0.2690141871\H,-0.984 1438636,0.2964615966,-0.3596351219\H,0.7079813032,0.7608452409,-0.3742 381585\\Version=ES64L-G16RevC.01\State=1-A\HF=-542.3164637\RMSD=2.743e -09\RMSF=1.198e-05\Dipole=0.9592985,-0.0482342,-1.1075417\Quadrupole=3 .7065147,0.1518783,-3.858393,0.613991,7.6857338,-0.3298791\PG=C01 [X(C 12H16O1)]\\@ The archive entry for this job was punched. MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 2 hours 12 minutes 0.1 seconds. Elapsed time: 0 days 2 hours 12 minutes 31.8 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 7 09:37:44 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/146498/Gau-2732526.chk" --------------------------------------------- C12H16O 4′-isobutylacetophenone conformer 2 --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0101171773,-0.0002141759,-0.0100069828 C,0,0.0330432948,-0.0010840579,1.4991374992 C,0,1.2467386076,0.0134928025,2.1918745966 C,0,1.2813077837,-0.0012999947,3.5794460754 C,0,0.0961528099,-0.0291528243,4.3215462571 C,0,-1.1206210332,-0.038782366,3.6328161054 C,0,-1.1485263396,-0.0240955778,2.2473486224 H,0,-2.1029706736,-0.0272257827,1.7324192583 H,0,-2.037344112,-0.0557134534,4.208346666 C,0,0.0770263336,-0.0440016786,5.8173712307 C,0,1.3943412797,-0.0287145815,6.5687486548 H,0,1.1868680584,-0.0435665915,7.6364790749 H,0,2.0048057003,-0.8963612397,6.305365531 H,0,1.9736101964,0.865339322,6.3238522975 O,0,-0.9762164052,-0.0684269353,6.4257442518 H,0,2.240750487,0.0142854267,4.0806945005 H,0,2.1784873321,0.0435410998,1.6371246232 C,0,0.3831782846,-1.352067888,-0.6641941993 C,0,-0.6201279188,-2.4568448978,-0.3198623499 H,0,-0.7025580763,-2.6097090137,0.7578099292 H,0,-1.6165027344,-2.2101155502,-0.7007275179 H,0,-0.3206867134,-3.4064885512,-0.7699819141 C,0,0.5168855497,-1.1852140673,-2.18144285 H,0,1.265481256,-0.4309008797,-2.4374249484 H,0,0.8119026772,-2.1245531604,-2.6554710183 H,0,-0.4340368694,-0.8751324221,-2.625926889 H,0,1.3620138784,-1.6491674175,-0.2690141871 H,0,-0.9841438636,0.2964615966,-0.3596351219 H,0,0.7079813032,0.7608452409,-0.3742381585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5475 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3976 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3987 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3881 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0848 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3986 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.0826 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3982 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.496 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3858 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0825 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5166 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.2166 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0931 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0931 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.5316 calculate D2E/DX2 analytically ! ! R22 R(18,23) 1.5322 calculate D2E/DX2 analytically ! ! R23 R(18,27) 1.0966 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0916 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0948 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0927 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0931 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.0927 calculate D2E/DX2 analytically ! ! R29 R(23,26) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 114.7421 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 109.4653 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 108.8645 calculate D2E/DX2 analytically ! ! A4 A(18,1,28) 108.7014 calculate D2E/DX2 analytically ! ! A5 A(18,1,29) 108.2358 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 106.5117 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5844 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.469 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.9457 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1321 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 119.5196 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 119.347 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6316 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 118.9962 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 120.3714 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.4376 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 122.7902 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 118.7718 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6574 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 118.3702 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.9722 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.1946 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.308 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.4971 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 118.9575 calculate D2E/DX2 analytically ! ! A26 A(5,10,15) 120.7489 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.2936 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 108.6924 calculate D2E/DX2 analytically ! ! A29 A(10,11,13) 110.9596 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 110.9494 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 109.4015 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 109.399 calculate D2E/DX2 analytically ! ! A33 A(13,11,14) 107.4145 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 112.1593 calculate D2E/DX2 analytically ! ! A35 A(1,18,23) 110.1524 calculate D2E/DX2 analytically ! ! A36 A(1,18,27) 107.4289 calculate D2E/DX2 analytically ! ! A37 A(19,18,23) 110.9981 calculate D2E/DX2 analytically ! ! A38 A(19,18,27) 107.9557 calculate D2E/DX2 analytically ! ! A39 A(23,18,27) 107.9659 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 111.8663 calculate D2E/DX2 analytically ! ! A41 A(18,19,21) 110.8177 calculate D2E/DX2 analytically ! ! A42 A(18,19,22) 110.7783 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 107.8349 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 107.7979 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 107.5735 calculate D2E/DX2 analytically ! ! A46 A(18,23,24) 111.5177 calculate D2E/DX2 analytically ! ! A47 A(18,23,25) 111.0696 calculate D2E/DX2 analytically ! ! A48 A(18,23,26) 110.9261 calculate D2E/DX2 analytically ! ! A49 A(24,23,25) 107.861 calculate D2E/DX2 analytically ! ! A50 A(24,23,26) 107.7211 calculate D2E/DX2 analytically ! ! A51 A(25,23,26) 107.5733 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 74.9014 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,7) -104.7273 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -162.5969 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 17.7744 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -46.5367 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,7) 133.8345 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,19) 63.6659 calculate D2E/DX2 analytically ! ! D8 D(2,1,18,23) -172.1672 calculate D2E/DX2 analytically ! ! D9 D(2,1,18,27) -54.8068 calculate D2E/DX2 analytically ! ! D10 D(28,1,18,19) -59.2474 calculate D2E/DX2 analytically ! ! D11 D(28,1,18,23) 64.9196 calculate D2E/DX2 analytically ! ! D12 D(28,1,18,27) -177.72 calculate D2E/DX2 analytically ! ! D13 D(29,1,18,19) -174.5532 calculate D2E/DX2 analytically ! ! D14 D(29,1,18,23) -50.3862 calculate D2E/DX2 analytically ! ! D15 D(29,1,18,27) 66.9742 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -179.3172 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) 1.0941 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.3243 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,17) -179.2644 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) 179.3226 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -0.8778 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -0.3156 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 179.484 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -0.1025 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,16) -179.7854 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,5) 179.487 calculate D2E/DX2 analytically ! ! D27 D(17,3,4,16) -0.196 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.1352 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -179.9074 calculate D2E/DX2 analytically ! ! D30 D(16,4,5,6) 179.5434 calculate D2E/DX2 analytically ! ! D31 D(16,4,5,10) -0.2288 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.1442 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) -179.7214 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) 179.9257 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,9) 0.0601 calculate D2E/DX2 analytically ! ! D36 D(4,5,10,11) -0.0162 calculate D2E/DX2 analytically ! ! D37 D(4,5,10,15) -179.9908 calculate D2E/DX2 analytically ! ! D38 D(6,5,10,11) -179.7877 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,15) 0.2378 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) 0.0844 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) -179.7148 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) 179.9464 calculate D2E/DX2 analytically ! ! D43 D(9,6,7,8) 0.1472 calculate D2E/DX2 analytically ! ! D44 D(5,10,11,12) -179.9483 calculate D2E/DX2 analytically ! ! D45 D(5,10,11,13) -59.6082 calculate D2E/DX2 analytically ! ! D46 D(5,10,11,14) 59.7209 calculate D2E/DX2 analytically ! ! D47 D(15,10,11,12) 0.0264 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,13) 120.3665 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,14) -120.3044 calculate D2E/DX2 analytically ! ! D50 D(1,18,19,20) -58.1383 calculate D2E/DX2 analytically ! ! D51 D(1,18,19,21) 62.2365 calculate D2E/DX2 analytically ! ! D52 D(1,18,19,22) -178.4391 calculate D2E/DX2 analytically ! ! D53 D(23,18,19,20) 178.1666 calculate D2E/DX2 analytically ! ! D54 D(23,18,19,21) -61.4586 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,22) 57.8658 calculate D2E/DX2 analytically ! ! D56 D(27,18,19,20) 60.0225 calculate D2E/DX2 analytically ! ! D57 D(27,18,19,21) -179.6027 calculate D2E/DX2 analytically ! ! D58 D(27,18,19,22) -60.2783 calculate D2E/DX2 analytically ! ! D59 D(1,18,23,24) 57.8224 calculate D2E/DX2 analytically ! ! D60 D(1,18,23,25) 178.1671 calculate D2E/DX2 analytically ! ! D61 D(1,18,23,26) -62.2473 calculate D2E/DX2 analytically ! ! D62 D(19,18,23,24) -177.3424 calculate D2E/DX2 analytically ! ! D63 D(19,18,23,25) -56.9977 calculate D2E/DX2 analytically ! ! D64 D(19,18,23,26) 62.5879 calculate D2E/DX2 analytically ! ! D65 D(27,18,23,24) -59.2045 calculate D2E/DX2 analytically ! ! D66 D(27,18,23,25) 61.1402 calculate D2E/DX2 analytically ! ! D67 D(27,18,23,26) -179.2743 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.010117 -0.000214 -0.010007 2 6 0 0.033043 -0.001084 1.499137 3 6 0 1.246739 0.013493 2.191875 4 6 0 1.281308 -0.001300 3.579446 5 6 0 0.096153 -0.029153 4.321546 6 6 0 -1.120621 -0.038782 3.632816 7 6 0 -1.148526 -0.024096 2.247349 8 1 0 -2.102971 -0.027226 1.732419 9 1 0 -2.037344 -0.055713 4.208347 10 6 0 0.077026 -0.044002 5.817371 11 6 0 1.394341 -0.028715 6.568749 12 1 0 1.186868 -0.043567 7.636479 13 1 0 2.004806 -0.896361 6.305366 14 1 0 1.973610 0.865339 6.323852 15 8 0 -0.976216 -0.068427 6.425744 16 1 0 2.240750 0.014285 4.080695 17 1 0 2.178487 0.043541 1.637125 18 6 0 0.383178 -1.352068 -0.664194 19 6 0 -0.620128 -2.456845 -0.319862 20 1 0 -0.702558 -2.609709 0.757810 21 1 0 -1.616503 -2.210116 -0.700728 22 1 0 -0.320687 -3.406489 -0.769982 23 6 0 0.516886 -1.185214 -2.181443 24 1 0 1.265481 -0.430901 -2.437425 25 1 0 0.811903 -2.124553 -2.655471 26 1 0 -0.434037 -0.875132 -2.625927 27 1 0 1.362014 -1.649167 -0.269014 28 1 0 -0.984144 0.296462 -0.359635 29 1 0 0.707981 0.760845 -0.374238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509319 0.000000 3 C 2.525411 1.397553 0.000000 4 C 3.807900 2.426077 1.388081 0.000000 5 C 4.332504 2.823254 2.420985 1.398600 0.000000 6 C 3.814475 2.425891 2.771901 2.402814 1.398206 7 C 2.537455 1.398734 2.396202 2.771118 2.418997 8 H 2.738963 2.148874 3.381318 3.855583 3.397017 9 H 4.689316 3.410176 3.854367 3.378154 2.136663 10 C 5.827927 4.318671 3.809955 2.541737 1.496021 11 C 6.722865 5.249272 4.379566 2.991564 2.595229 12 H 7.736625 6.245004 5.445233 4.058352 3.489792 13 H 6.683247 5.271546 4.280573 2.958922 2.886268 14 H 6.687470 5.272036 4.281031 2.960086 2.886900 15 O 6.511252 5.029373 4.782666 3.633502 2.362026 16 H 4.659375 3.396858 2.134409 1.082600 2.158517 17 H 2.723378 2.150340 1.084807 2.139989 3.398164 18 C 1.547464 2.574443 3.281405 4.543093 5.166246 19 C 2.555045 3.125085 3.987052 4.984954 5.286721 20 H 2.811923 2.809911 3.568962 4.324483 4.471848 21 H 2.829603 3.527071 4.637859 5.621037 5.736987 22 H 3.505667 4.107409 4.788078 5.751454 6.124036 23 C 2.525108 3.896529 4.592983 5.930753 6.618335 24 H 2.766548 4.147309 4.650618 6.032209 6.871130 25 H 3.486281 4.730382 5.315739 6.603237 7.319957 26 H 2.793885 4.242438 5.179370 6.497126 7.018844 27 H 2.147966 2.758388 2.972154 4.187198 5.029920 28 H 1.094902 2.139682 3.401045 4.553822 4.815239 29 H 1.094938 2.132045 2.726487 4.067086 4.800919 6 7 8 9 10 6 C 0.000000 7 C 1.385826 0.000000 8 H 2.139311 1.084493 0.000000 9 H 1.082545 2.153256 2.476961 0.000000 10 C 2.491318 3.774578 4.630281 2.657002 0.000000 11 C 3.865855 5.014050 5.968356 4.165176 1.516615 12 H 4.621022 5.873429 6.758789 4.706143 2.130939 13 H 4.200744 5.212663 6.208145 4.630675 2.163559 14 H 4.199212 5.211210 6.204550 4.627252 2.163436 15 O 2.796816 4.182182 4.826859 2.458253 1.216567 16 H 3.391494 3.853547 4.938019 4.280571 2.775094 17 H 3.856641 3.383189 4.283103 4.939055 4.679558 18 C 4.738188 3.547776 3.698635 5.592953 6.619324 19 C 4.660599 3.576038 3.509093 5.317764 6.631250 20 H 3.879446 3.017119 3.095196 4.495637 5.726235 21 H 4.872390 3.699843 3.304824 5.377505 7.074299 22 H 5.600533 4.607622 4.567052 6.241663 7.406599 23 C 6.148279 4.871959 4.850041 6.973469 8.091778 24 H 6.534146 5.285833 5.375595 7.430727 8.348879 25 H 6.901278 5.682679 5.669996 7.714292 8.755444 26 H 6.351594 4.998357 4.743360 7.067484 8.499485 27 H 4.897050 3.908421 4.317702 5.843072 6.424316 28 H 4.008825 2.631757 2.394418 4.701033 6.276735 29 H 4.476570 3.306882 3.600071 5.404041 6.275501 11 12 13 14 15 11 C 0.000000 12 H 1.087802 0.000000 13 H 1.093091 1.779928 0.000000 14 H 1.093096 1.779905 1.762074 0.000000 15 O 2.375199 2.478998 3.096201 3.095768 0.000000 16 H 2.628435 3.709126 2.415390 2.414004 3.981831 17 H 4.994099 6.081377 4.765087 4.762640 5.735466 18 C 7.422208 8.441521 7.170224 7.501944 7.332320 19 C 7.576732 8.508379 7.295137 7.867867 7.164813 20 H 6.695187 7.580970 6.406306 7.086513 6.217595 21 H 8.165107 9.058799 7.995321 8.467116 7.468828 22 H 8.258792 9.178810 7.859338 8.592718 7.959325 23 C 8.869795 9.906757 8.621094 8.869434 8.806829 24 H 9.016070 10.081654 8.786333 8.884912 9.149446 25 H 9.477236 10.506919 9.122942 9.535055 9.481218 26 H 9.412834 10.422850 9.258315 9.429982 9.103707 27 H 7.027227 8.068795 6.648486 7.082562 7.265387 28 H 7.332492 8.292572 7.401276 7.330821 6.795188 29 H 7.021365 8.065234 7.003227 6.817415 7.054359 16 17 18 19 20 16 H 0.000000 17 H 2.444538 0.000000 18 C 5.275553 3.235263 0.000000 19 C 5.801380 4.232490 1.531574 0.000000 20 H 5.156547 4.014144 2.186911 1.091577 0.000000 21 H 6.533633 4.994644 2.176305 1.094850 1.767003 22 H 6.464651 4.893132 2.174227 1.092747 1.764888 23 C 6.604913 4.341914 1.532241 2.524941 3.486465 24 H 6.605696 4.202455 2.184343 3.484830 4.339344 25 H 7.210559 4.999456 2.178468 2.759746 3.765562 26 H 7.274910 5.083587 2.178004 2.802566 3.811894 27 H 4.739116 2.676800 1.096610 2.140984 2.497892 28 H 5.495097 3.748767 2.163325 2.777550 3.126308 29 H 4.770027 2.592777 2.157307 3.481431 3.825152 21 22 23 24 25 21 H 0.000000 22 H 1.765005 0.000000 23 C 2.791825 2.761849 0.000000 24 H 3.806252 3.761704 1.093120 0.000000 25 H 3.118573 2.545817 1.092747 1.766843 0.000000 26 H 2.624271 3.140883 1.094518 1.766702 1.764735 27 H 3.061470 2.484075 2.141700 2.489076 2.494753 28 H 2.607518 3.784230 2.787012 3.147551 3.789190 29 H 3.786348 4.310620 2.662640 2.446999 3.679721 26 27 28 29 26 H 0.000000 27 H 3.062673 0.000000 28 H 2.609852 3.049285 0.000000 29 H 3.008443 2.499398 1.754752 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329225 -0.090614 -0.879953 2 6 0 -0.844015 -0.040569 -0.615962 3 6 0 -0.136176 -1.206569 -0.311721 4 6 0 1.227169 -1.171644 -0.053189 5 6 0 1.929333 0.037257 -0.093237 6 6 0 1.226255 1.205702 -0.402100 7 6 0 -0.134909 1.164324 -0.659073 8 1 0 -0.660715 2.081375 -0.901293 9 1 0 1.771689 2.140135 -0.437298 10 6 0 3.398139 0.130348 0.175137 11 6 0 4.165820 -1.135139 0.505785 12 1 0 5.209735 -0.876866 0.669650 13 1 0 3.764635 -1.612543 1.403551 14 1 0 4.094740 -1.859687 -0.309590 15 8 0 3.971900 1.202185 0.130441 16 1 0 1.741820 -2.096254 0.175402 17 1 0 -0.658544 -2.156898 -0.283225 18 6 0 -3.205461 -0.276035 0.381979 19 6 0 -3.082182 0.904837 1.349483 20 1 0 -2.050533 1.062109 1.669649 21 1 0 -3.432568 1.830143 0.880722 22 1 0 -3.687709 0.738177 2.243718 23 6 0 -4.666149 -0.507214 -0.018906 24 1 0 -4.769629 -1.377175 -0.672641 25 1 0 -5.293459 -0.672291 0.860485 26 1 0 -5.067009 0.360182 -0.552672 27 1 0 -2.850267 -1.175383 0.899245 28 1 0 -2.639974 0.826203 -1.391513 29 1 0 -2.539007 -0.916812 -1.567179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2539323 0.3337919 0.3156698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.1705239766 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 1.48D-06 NBF= 447 NBsUse= 445 1.00D-06 EigRej= 8.95D-07 NBFU= 445 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146498/Gau-2732526.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(RB3LYP) = -542.316463668 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 445 NBasis= 447 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 445 NOA= 48 NOB= 48 NVA= 397 NVB= 397 **** Warning!!: The largest alpha MO coefficient is 0.18744778D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.12D-14 1.11D-09 XBig12= 2.07D+02 9.82D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.12D-14 1.11D-09 XBig12= 5.16D+01 1.60D+00. 87 vectors produced by pass 2 Test12= 2.12D-14 1.11D-09 XBig12= 7.50D-01 1.12D-01. 87 vectors produced by pass 3 Test12= 2.12D-14 1.11D-09 XBig12= 2.31D-03 4.06D-03. 87 vectors produced by pass 4 Test12= 2.12D-14 1.11D-09 XBig12= 4.28D-06 1.74D-04. 67 vectors produced by pass 5 Test12= 2.12D-14 1.11D-09 XBig12= 5.54D-09 5.25D-06. 19 vectors produced by pass 6 Test12= 2.12D-14 1.11D-09 XBig12= 6.60D-12 3.06D-07. 3 vectors produced by pass 7 Test12= 2.12D-14 1.11D-09 XBig12= 7.84D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 6.51D-15 Solved reduced A of dimension 524 with 90 vectors. Isotropic polarizability for W= 0.000000 150.04 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) (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) (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 -- -19.11000 -10.26249 -10.19541 -10.19007 -10.18716 Alpha occ. eigenvalues -- -10.18424 -10.18333 -10.18263 -10.18122 -10.17940 Alpha occ. eigenvalues -- -10.17455 -10.16399 -10.16071 -1.04422 -0.87651 Alpha occ. eigenvalues -- -0.82332 -0.78173 -0.76177 -0.74257 -0.69542 Alpha occ. eigenvalues -- -0.69118 -0.62175 -0.61941 -0.57120 -0.56113 Alpha occ. eigenvalues -- -0.50644 -0.49008 -0.46717 -0.46115 -0.45223 Alpha occ. eigenvalues -- -0.45007 -0.44712 -0.43374 -0.42613 -0.41686 Alpha occ. eigenvalues -- -0.39414 -0.39020 -0.38716 -0.38423 -0.36930 Alpha occ. eigenvalues -- -0.36115 -0.35246 -0.34082 -0.33740 -0.33349 Alpha occ. eigenvalues -- -0.26912 -0.25876 -0.25705 Alpha virt. eigenvalues -- -0.06552 -0.02497 -0.00515 0.00495 0.01260 Alpha virt. eigenvalues -- 0.01512 0.02332 0.03028 0.03565 0.03945 Alpha virt. eigenvalues -- 0.04427 0.04602 0.05014 0.05624 0.06302 Alpha virt. eigenvalues -- 0.06946 0.07042 0.07612 0.08225 0.08991 Alpha virt. eigenvalues -- 0.09140 0.09349 0.09756 0.10593 0.10939 Alpha virt. eigenvalues -- 0.11087 0.12106 0.12337 0.12929 0.13631 Alpha virt. eigenvalues -- 0.14200 0.14695 0.15152 0.15402 0.15767 Alpha virt. eigenvalues -- 0.16320 0.16443 0.16904 0.18036 0.18383 Alpha virt. eigenvalues -- 0.18817 0.19417 0.19495 0.19663 0.20171 Alpha virt. eigenvalues -- 0.20503 0.21177 0.21525 0.21783 0.21951 Alpha virt. eigenvalues -- 0.22134 0.22377 0.22924 0.23106 0.23755 Alpha virt. eigenvalues -- 0.24360 0.24879 0.25263 0.25559 0.26418 Alpha virt. eigenvalues -- 0.26563 0.27119 0.27607 0.28015 0.28504 Alpha virt. eigenvalues -- 0.29188 0.29481 0.30307 0.30766 0.31464 Alpha virt. eigenvalues -- 0.31850 0.32775 0.33145 0.33991 0.34603 Alpha virt. eigenvalues -- 0.35579 0.37056 0.37860 0.39269 0.40072 Alpha virt. eigenvalues -- 0.41512 0.41686 0.42553 0.43336 0.45530 Alpha virt. eigenvalues -- 0.46412 0.46565 0.48119 0.48672 0.49338 Alpha virt. eigenvalues -- 0.51135 0.51297 0.51460 0.52164 0.52653 Alpha virt. eigenvalues -- 0.53362 0.53859 0.54680 0.55330 0.55911 Alpha virt. eigenvalues -- 0.56420 0.57336 0.58287 0.58702 0.59800 Alpha virt. eigenvalues -- 0.60306 0.60592 0.61122 0.61626 0.62150 Alpha virt. eigenvalues -- 0.62675 0.63185 0.64001 0.64697 0.65237 Alpha virt. eigenvalues -- 0.66520 0.66859 0.67536 0.68368 0.68826 Alpha virt. eigenvalues -- 0.69243 0.69776 0.70329 0.71189 0.71593 Alpha virt. eigenvalues -- 0.71969 0.72637 0.73744 0.74250 0.74953 Alpha virt. eigenvalues -- 0.75443 0.76608 0.77196 0.77603 0.78376 Alpha virt. eigenvalues -- 0.79822 0.80511 0.81211 0.81944 0.82879 Alpha virt. eigenvalues -- 0.84319 0.84799 0.85399 0.86725 0.87348 Alpha virt. eigenvalues -- 0.87991 0.88103 0.90805 0.92090 0.93623 Alpha virt. eigenvalues -- 0.96207 0.97279 0.98104 0.99088 0.99549 Alpha virt. eigenvalues -- 1.01414 1.02369 1.05004 1.05413 1.05943 Alpha virt. eigenvalues -- 1.07697 1.08582 1.09523 1.10822 1.11980 Alpha virt. eigenvalues -- 1.12598 1.14497 1.15444 1.17199 1.18823 Alpha virt. eigenvalues -- 1.19817 1.20032 1.20714 1.21479 1.22076 Alpha virt. eigenvalues -- 1.23102 1.24843 1.25876 1.26144 1.28367 Alpha virt. eigenvalues -- 1.28791 1.30846 1.31183 1.32134 1.32833 Alpha virt. eigenvalues -- 1.33451 1.35037 1.35900 1.36631 1.37088 Alpha virt. eigenvalues -- 1.37442 1.39452 1.40780 1.42913 1.44729 Alpha virt. eigenvalues -- 1.44804 1.47197 1.48285 1.48870 1.51315 Alpha virt. eigenvalues -- 1.52576 1.53240 1.54553 1.57503 1.62996 Alpha virt. eigenvalues -- 1.64521 1.65920 1.66557 1.70413 1.70747 Alpha virt. eigenvalues -- 1.72696 1.74694 1.75123 1.75799 1.78212 Alpha virt. eigenvalues -- 1.78731 1.80321 1.81941 1.83641 1.85719 Alpha virt. eigenvalues -- 1.87801 1.88048 1.90236 1.93091 1.95942 Alpha virt. eigenvalues -- 1.97648 1.98194 2.00430 2.02178 2.04221 Alpha virt. eigenvalues -- 2.07607 2.12249 2.12691 2.13765 2.18983 Alpha virt. eigenvalues -- 2.21043 2.22222 2.23788 2.24886 2.26102 Alpha virt. eigenvalues -- 2.28481 2.29867 2.30554 2.32293 2.33733 Alpha virt. eigenvalues -- 2.34480 2.37083 2.37528 2.38221 2.39103 Alpha virt. eigenvalues -- 2.39322 2.41048 2.42980 2.45467 2.46376 Alpha virt. eigenvalues -- 2.48437 2.52686 2.54489 2.56637 2.58760 Alpha virt. eigenvalues -- 2.62939 2.63876 2.65172 2.65630 2.68244 Alpha virt. eigenvalues -- 2.69120 2.70976 2.73105 2.74477 2.75560 Alpha virt. eigenvalues -- 2.76860 2.78067 2.78778 2.80705 2.80924 Alpha virt. eigenvalues -- 2.84194 2.87411 2.88380 2.89052 2.89800 Alpha virt. eigenvalues -- 2.91113 2.92984 2.95508 2.98360 3.01329 Alpha virt. eigenvalues -- 3.03010 3.05022 3.08673 3.10062 3.11193 Alpha virt. eigenvalues -- 3.12388 3.12975 3.15716 3.17319 3.18793 Alpha virt. eigenvalues -- 3.20919 3.22168 3.23889 3.28169 3.28579 Alpha virt. eigenvalues -- 3.29764 3.30685 3.31008 3.31734 3.33000 Alpha virt. eigenvalues -- 3.35265 3.36082 3.36394 3.37499 3.39584 Alpha virt. eigenvalues -- 3.41167 3.42318 3.43605 3.45975 3.47253 Alpha virt. eigenvalues -- 3.48508 3.49253 3.49684 3.51235 3.52241 Alpha virt. eigenvalues -- 3.53170 3.54158 3.55511 3.55645 3.56953 Alpha virt. eigenvalues -- 3.60361 3.61366 3.61805 3.62270 3.63523 Alpha virt. eigenvalues -- 3.64282 3.65226 3.67032 3.67181 3.67603 Alpha virt. eigenvalues -- 3.70220 3.71714 3.72956 3.74617 3.75553 Alpha virt. eigenvalues -- 3.77970 3.78841 3.81471 3.82761 3.83898 Alpha virt. eigenvalues -- 3.86531 3.87326 3.88662 3.92272 3.93348 Alpha virt. eigenvalues -- 3.97510 3.98055 4.05124 4.06653 4.08967 Alpha virt. eigenvalues -- 4.12966 4.16581 4.18929 4.19579 4.21530 Alpha virt. eigenvalues -- 4.23776 4.24763 4.27318 4.27984 4.30434 Alpha virt. eigenvalues -- 4.34400 4.36617 4.40450 4.49794 4.52009 Alpha virt. eigenvalues -- 4.55554 4.67964 4.70342 4.82201 4.95422 Alpha virt. eigenvalues -- 5.08532 5.30707 5.40793 6.05729 6.82146 Alpha virt. eigenvalues -- 6.88110 7.05720 7.25363 7.30138 23.68976 Alpha virt. eigenvalues -- 23.84397 23.93803 23.97396 24.00611 24.03437 Alpha virt. eigenvalues -- 24.04101 24.06965 24.14074 24.17152 24.18828 Alpha virt. eigenvalues -- 24.20405 50.05950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.199144 -2.241399 1.228830 -0.299861 -0.429765 -0.034511 2 C -2.241399 7.089200 -0.389174 0.129866 -0.335957 -0.239913 3 C 1.228830 -0.389174 5.820435 0.539161 -0.260333 -0.128880 4 C -0.299861 0.129866 0.539161 6.298277 -0.203520 -0.479887 5 C -0.429765 -0.335957 -0.260333 -0.203520 6.385882 0.520754 6 C -0.034511 -0.239913 -0.128880 -0.479887 0.520754 5.710250 7 C -1.108516 0.986501 -0.544072 -0.246358 0.009842 0.588461 8 H -0.011717 -0.063481 0.015304 -0.000784 0.018647 -0.016517 9 H 0.004400 0.011454 0.000470 0.005288 -0.053483 0.410684 10 C -0.046777 0.034327 -0.053785 0.917217 -0.550033 -0.265312 11 C 0.004791 -0.010686 0.046186 -0.095733 0.010860 -0.097761 12 H -0.000015 -0.000387 -0.003406 -0.008672 -0.000606 0.002140 13 H 0.000889 0.002813 0.010540 -0.008360 0.011916 0.009739 14 H 0.000074 0.001566 0.005848 0.001619 0.009134 0.002848 15 O 0.004597 0.020519 0.004360 -0.152951 0.008779 0.090170 16 H 0.006125 0.033710 -0.004728 0.391845 -0.103773 0.019074 17 H -0.030449 -0.014154 0.359356 -0.029533 0.030598 0.000387 18 C -0.711903 0.382241 -0.228252 0.005623 0.041584 0.071037 19 C -0.140647 0.146285 -0.018157 0.009954 -0.002633 -0.017066 20 H -0.030065 0.008074 0.000631 -0.001616 -0.001242 0.002468 21 H -0.010669 0.000042 -0.001297 0.000818 0.000607 -0.000768 22 H 0.019114 0.005906 0.003406 0.000961 -0.000087 -0.002224 23 C 0.414014 -0.286280 0.094745 -0.004381 -0.009380 -0.005148 24 H 0.021326 -0.026326 0.006578 -0.000307 -0.000239 0.000004 25 H 0.006484 0.012707 -0.001018 0.000287 0.000245 0.000158 26 H -0.021738 -0.006952 -0.002744 -0.000388 -0.000163 -0.000113 27 H -0.009035 -0.026175 -0.001475 -0.003898 -0.000259 0.002677 28 H 0.620553 -0.199938 0.041449 -0.006792 -0.004074 0.013293 29 H 0.418091 -0.058640 -0.011230 -0.002096 0.002457 0.003564 7 8 9 10 11 12 1 C -1.108516 -0.011717 0.004400 -0.046777 0.004791 -0.000015 2 C 0.986501 -0.063481 0.011454 0.034327 -0.010686 -0.000387 3 C -0.544072 0.015304 0.000470 -0.053785 0.046186 -0.003406 4 C -0.246358 -0.000784 0.005288 0.917217 -0.095733 -0.008672 5 C 0.009842 0.018647 -0.053483 -0.550033 0.010860 -0.000606 6 C 0.588461 -0.016517 0.410684 -0.265312 -0.097761 0.002140 7 C 5.934424 0.393030 -0.035838 -0.093775 0.004153 0.001345 8 H 0.393030 0.582479 -0.005888 -0.000663 0.000069 -0.000000 9 H -0.035838 -0.005888 0.533341 -0.006337 0.003492 -0.000022 10 C -0.093775 -0.000663 -0.006337 5.911724 -0.110677 -0.053881 11 C 0.004153 0.000069 0.003492 -0.110677 5.544173 0.443455 12 H 0.001345 -0.000000 -0.000022 -0.053881 0.443455 0.509795 13 H -0.000832 -0.000000 0.000003 -0.055333 0.394099 -0.021853 14 H 0.000264 -0.000000 0.000005 -0.050727 0.395101 -0.021836 15 O 0.056988 0.000217 0.007787 0.146850 -0.008480 0.004011 16 H -0.004260 0.000120 -0.000409 0.007398 -0.018942 0.000120 17 H 0.026272 -0.000420 0.000091 -0.001921 0.002058 -0.000001 18 C 0.301075 0.000899 -0.000537 0.005386 0.000198 0.000001 19 C -0.003453 -0.002438 0.000173 -0.001235 0.000208 -0.000001 20 H 0.008993 -0.000412 -0.000001 -0.000655 -0.000019 0.000000 21 H -0.002765 0.000045 -0.000000 0.000181 -0.000004 0.000000 22 H -0.004220 0.000021 0.000000 -0.000023 -0.000002 -0.000000 23 C -0.087626 0.000811 -0.000045 -0.000900 -0.000094 -0.000000 24 H -0.004030 0.000002 0.000000 -0.000020 0.000001 0.000000 25 H 0.002338 0.000005 0.000000 0.000009 0.000000 0.000000 26 H 0.001981 0.000021 -0.000000 0.000003 -0.000000 -0.000000 27 H 0.003281 0.000096 -0.000001 0.000433 -0.000025 0.000000 28 H -0.044245 0.005793 -0.000067 -0.000214 -0.000014 0.000000 29 H 0.012762 0.000093 0.000021 0.000308 0.000023 -0.000000 13 14 15 16 17 18 1 C 0.000889 0.000074 0.004597 0.006125 -0.030449 -0.711903 2 C 0.002813 0.001566 0.020519 0.033710 -0.014154 0.382241 3 C 0.010540 0.005848 0.004360 -0.004728 0.359356 -0.228252 4 C -0.008360 0.001619 -0.152951 0.391845 -0.029533 0.005623 5 C 0.011916 0.009134 0.008779 -0.103773 0.030598 0.041584 6 C 0.009739 0.002848 0.090170 0.019074 0.000387 0.071037 7 C -0.000832 0.000264 0.056988 -0.004260 0.026272 0.301075 8 H -0.000000 -0.000000 0.000217 0.000120 -0.000420 0.000899 9 H 0.000003 0.000005 0.007787 -0.000409 0.000091 -0.000537 10 C -0.055333 -0.050727 0.146850 0.007398 -0.001921 0.005386 11 C 0.394099 0.395101 -0.008480 -0.018942 0.002058 0.000198 12 H -0.021853 -0.021836 0.004011 0.000120 -0.000001 0.000001 13 H 0.548634 -0.033916 0.002615 -0.000934 0.000009 0.000078 14 H -0.033916 0.548839 0.002473 -0.000777 -0.000019 -0.000056 15 O 0.002615 0.002473 8.282325 0.000289 0.000026 -0.000155 16 H -0.000934 -0.000777 0.000289 0.587653 -0.006336 0.000103 17 H 0.000009 -0.000019 0.000026 -0.006336 0.584385 -0.006599 18 C 0.000078 -0.000056 -0.000155 0.000103 -0.006599 5.403003 19 C -0.000038 0.000012 0.000092 -0.000016 0.003303 0.231297 20 H 0.000000 -0.000000 -0.000003 -0.000005 -0.000036 -0.015891 21 H 0.000000 0.000000 0.000000 -0.000000 0.000003 -0.038602 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.041765 23 C 0.000008 -0.000003 0.000005 0.000034 -0.003156 -0.020741 24 H -0.000000 0.000000 -0.000000 -0.000000 0.000056 -0.062030 25 H 0.000000 0.000000 -0.000000 0.000000 0.000028 -0.035470 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000160 27 H 0.000000 -0.000000 0.000001 0.000028 0.001346 0.402034 28 H -0.000000 -0.000000 0.000003 0.000028 -0.000128 -0.089594 29 H -0.000000 0.000000 -0.000001 -0.000036 0.002669 -0.041255 19 20 21 22 23 24 1 C -0.140647 -0.030065 -0.010669 0.019114 0.414014 0.021326 2 C 0.146285 0.008074 0.000042 0.005906 -0.286280 -0.026326 3 C -0.018157 0.000631 -0.001297 0.003406 0.094745 0.006578 4 C 0.009954 -0.001616 0.000818 0.000961 -0.004381 -0.000307 5 C -0.002633 -0.001242 0.000607 -0.000087 -0.009380 -0.000239 6 C -0.017066 0.002468 -0.000768 -0.002224 -0.005148 0.000004 7 C -0.003453 0.008993 -0.002765 -0.004220 -0.087626 -0.004030 8 H -0.002438 -0.000412 0.000045 0.000021 0.000811 0.000002 9 H 0.000173 -0.000001 -0.000000 0.000000 -0.000045 0.000000 10 C -0.001235 -0.000655 0.000181 -0.000023 -0.000900 -0.000020 11 C 0.000208 -0.000019 -0.000004 -0.000002 -0.000094 0.000001 12 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000038 0.000000 0.000000 0.000000 0.000008 -0.000000 14 H 0.000012 -0.000000 0.000000 -0.000000 -0.000003 0.000000 15 O 0.000092 -0.000003 0.000000 -0.000000 0.000005 -0.000000 16 H -0.000016 -0.000005 -0.000000 0.000000 0.000034 -0.000000 17 H 0.003303 -0.000036 0.000003 0.000002 -0.003156 0.000056 18 C 0.231297 -0.015891 -0.038602 -0.041765 -0.020741 -0.062030 19 C 5.302225 0.405657 0.420795 0.409970 -0.173699 0.010802 20 H 0.405657 0.545792 -0.030769 -0.025755 0.007282 -0.000374 21 H 0.420795 -0.030769 0.564101 -0.031924 -0.000848 -0.000281 22 H 0.409970 -0.025755 -0.031924 0.571200 -0.015402 0.000114 23 C -0.173699 0.007282 -0.000848 -0.015402 5.442539 0.430559 24 H 0.010802 -0.000374 -0.000281 0.000114 0.430559 0.571362 25 H -0.012197 0.000049 -0.000448 0.003359 0.403158 -0.026913 26 H -0.007457 -0.000151 0.003729 -0.000464 0.404616 -0.033041 27 H -0.041293 -0.004592 0.008493 -0.006496 -0.028877 -0.007009 28 H -0.007710 0.000267 0.002217 -0.000097 0.009324 -0.000640 29 H 0.009165 0.000058 -0.000151 -0.000315 -0.002390 0.003669 25 26 27 28 29 1 C 0.006484 -0.021738 -0.009035 0.620553 0.418091 2 C 0.012707 -0.006952 -0.026175 -0.199938 -0.058640 3 C -0.001018 -0.002744 -0.001475 0.041449 -0.011230 4 C 0.000287 -0.000388 -0.003898 -0.006792 -0.002096 5 C 0.000245 -0.000163 -0.000259 -0.004074 0.002457 6 C 0.000158 -0.000113 0.002677 0.013293 0.003564 7 C 0.002338 0.001981 0.003281 -0.044245 0.012762 8 H 0.000005 0.000021 0.000096 0.005793 0.000093 9 H 0.000000 -0.000000 -0.000001 -0.000067 0.000021 10 C 0.000009 0.000003 0.000433 -0.000214 0.000308 11 C 0.000000 -0.000000 -0.000025 -0.000014 0.000023 12 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 O -0.000000 0.000000 0.000001 0.000003 -0.000001 16 H 0.000000 0.000000 0.000028 0.000028 -0.000036 17 H 0.000028 -0.000000 0.001346 -0.000128 0.002669 18 C -0.035470 -0.000160 0.402034 -0.089594 -0.041255 19 C -0.012197 -0.007457 -0.041293 -0.007710 0.009165 20 H 0.000049 -0.000151 -0.004592 0.000267 0.000058 21 H -0.000448 0.003729 0.008493 0.002217 -0.000151 22 H 0.003359 -0.000464 -0.006496 -0.000097 -0.000315 23 C 0.403158 0.404616 -0.028877 0.009324 -0.002390 24 H -0.026913 -0.033041 -0.007009 -0.000640 0.003669 25 H 0.567328 -0.032108 -0.006817 -0.000224 0.000033 26 H -0.032108 0.563322 0.008621 0.004080 -0.000060 27 H -0.006817 0.008621 0.647449 0.008837 -0.007503 28 H -0.000224 0.004080 0.008837 0.565706 -0.035130 29 H 0.000033 -0.000060 -0.007503 -0.035130 0.589224 Mulliken charges: 1 1 C -0.821366 2 C 1.034252 3 C -0.528750 4 C -0.755779 5 C 0.904242 6 C -0.159607 7 C -0.151722 8 H 0.084668 9 H 0.125420 10 C 0.268430 11 C -0.506429 12 H 0.149814 13 H 0.139922 14 H 0.139552 15 O -0.470515 16 H 0.093687 17 H 0.082163 18 C 0.448451 19 C -0.521897 20 H 0.132317 21 H 0.117496 22 H 0.114721 23 C -0.568121 24 H 0.116738 25 H 0.119005 26 H 0.119164 27 H 0.060158 28 H 0.117316 29 H 0.116670 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.587379 2 C 1.034252 3 C -0.446586 4 C -0.662092 5 C 0.904242 6 C -0.034187 7 C -0.067054 10 C 0.268430 11 C -0.077142 15 O -0.470515 18 C 0.508609 19 C -0.157364 23 C -0.213214 APT charges: 1 1 C 0.057595 2 C 0.150923 3 C -0.140911 4 C 0.048406 5 C -0.362917 6 C 0.040665 7 C -0.129425 8 H 0.027309 9 H 0.075092 10 C 1.080441 11 C -0.121224 12 H 0.015931 13 H 0.013808 14 H 0.014551 15 O -0.793406 16 H 0.040271 17 H 0.028360 18 C 0.135850 19 C 0.032581 20 H -0.012700 21 H -0.017714 22 H -0.027099 23 C 0.061737 24 H -0.023526 25 H -0.039665 26 H -0.021132 27 H -0.054844 28 H -0.033057 29 H -0.045900 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021362 2 C 0.150923 3 C -0.112551 4 C 0.088677 5 C -0.362917 6 C 0.115757 7 C -0.102116 10 C 1.080441 11 C -0.076934 15 O -0.793406 18 C 0.081006 19 C -0.024932 23 C -0.022585 Electronic spatial extent (au): = 3605.3241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7442 Y= -2.5206 Z= 0.0357 Tot= 3.7263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.1064 YY= -78.2104 ZZ= -81.6951 XY= -10.4505 XZ= 1.2273 YZ= -1.6872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7691 YY= 4.1269 ZZ= 0.6422 XY= -10.4505 XZ= 1.2273 YZ= -1.6872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6563 YYY= -0.9755 ZZZ= 5.2893 XYY= -4.2493 XXY= -44.2324 XXZ= 3.5003 XZZ= 3.6407 YZZ= 0.3636 YYZ= -3.1604 XYZ= -1.4184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4323.3805 YYYY= -529.6519 ZZZZ= -314.2818 XXXY= -176.9072 XXXZ= -0.9710 YYYX= -0.6228 YYYZ= -7.7017 ZZZX= 2.9163 ZZZY= -1.4729 XXYY= -810.3523 XXZZ= -722.8226 YYZZ= -145.5269 XXYZ= -13.8187 YYXZ= 5.6166 ZZXY= 5.0489 N-N= 7.491705239766D+02 E-N=-2.758174384041D+03 KE= 5.399062767611D+02 Exact polarizability: 207.420 2.969 139.134 9.369 -3.222 103.564 Approx polarizability: 268.752 13.515 238.210 17.536 -9.515 160.119 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0118 0.0012 0.0013 0.0020 1.4492 3.1624 Low frequencies --- 34.4837 51.1964 58.3595 Diagonal vibrational polarizability: 20.3209428 5.2008550 55.2902576 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 -- 34.4586 51.1954 58.3544 Red. masses -- 3.1791 3.9662 3.2797 Frc consts -- 0.0022 0.0061 0.0066 IR Inten -- 1.5691 0.0644 2.0875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.01 -0.03 -0.05 -0.05 -0.00 0.04 0.00 2 6 0.00 -0.06 -0.00 -0.01 -0.05 -0.12 0.00 0.04 -0.03 3 6 0.03 -0.06 -0.07 0.00 -0.05 -0.15 0.01 0.01 -0.16 4 6 0.03 -0.04 -0.07 -0.00 -0.03 -0.11 0.01 -0.01 -0.15 5 6 -0.00 -0.02 0.01 -0.03 -0.01 -0.05 0.00 -0.00 -0.02 6 6 -0.03 -0.02 0.08 -0.04 -0.02 -0.07 -0.01 0.03 0.09 7 6 -0.03 -0.04 0.07 -0.03 -0.04 -0.11 -0.01 0.05 0.10 8 1 -0.05 -0.04 0.11 -0.05 -0.05 -0.10 -0.02 0.07 0.20 9 1 -0.06 -0.00 0.13 -0.06 -0.01 -0.04 -0.01 0.03 0.18 10 6 -0.00 0.01 0.02 -0.06 0.03 0.07 -0.00 -0.02 -0.00 11 6 0.05 -0.00 -0.17 -0.05 0.05 0.15 -0.07 -0.01 0.22 12 1 0.05 0.02 -0.16 -0.07 0.08 0.25 -0.08 -0.01 0.31 13 1 0.10 -0.13 -0.22 -0.12 0.05 0.11 -0.18 0.09 0.22 14 1 0.06 0.10 -0.26 0.05 0.05 0.15 0.02 -0.09 0.28 15 8 -0.05 0.04 0.17 -0.08 0.05 0.13 0.04 -0.05 -0.14 16 1 0.06 -0.04 -0.13 0.01 -0.02 -0.11 0.01 -0.03 -0.25 17 1 0.06 -0.08 -0.12 0.02 -0.06 -0.17 0.02 0.00 -0.27 18 6 0.01 0.07 0.04 0.06 -0.01 0.02 0.04 0.02 0.03 19 6 -0.03 0.21 -0.13 0.25 -0.05 0.05 -0.06 0.09 -0.04 20 1 -0.03 0.29 -0.15 0.28 -0.16 -0.01 -0.06 0.22 -0.08 21 1 -0.05 0.14 -0.27 0.31 0.00 0.11 -0.18 0.02 -0.07 22 1 -0.02 0.33 -0.11 0.29 -0.02 0.08 -0.01 0.07 -0.00 23 6 0.01 -0.03 0.07 0.01 0.14 0.14 0.05 -0.15 0.08 24 1 0.04 -0.13 0.20 -0.13 0.18 0.11 0.12 -0.21 0.15 25 1 0.02 0.09 0.10 0.07 0.15 0.19 0.09 -0.14 0.11 26 1 -0.01 -0.12 -0.06 0.03 0.20 0.22 -0.05 -0.23 0.03 27 1 0.03 0.15 0.17 0.03 -0.05 -0.03 0.14 0.08 0.07 28 1 0.00 -0.15 -0.10 -0.05 -0.06 -0.05 -0.02 0.05 0.02 29 1 -0.00 -0.18 0.11 -0.08 -0.07 -0.01 -0.02 0.05 0.00 4 5 6 A A A Frequencies -- 67.9623 143.2745 148.8368 Red. masses -- 3.5960 3.5003 1.0979 Frc consts -- 0.0098 0.0423 0.0143 IR Inten -- 0.9666 0.3220 0.0130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.02 0.01 -0.03 -0.13 0.00 -0.00 -0.02 2 6 0.00 -0.09 0.07 -0.01 0.02 -0.06 -0.00 0.00 -0.01 3 6 0.05 -0.08 -0.03 -0.04 0.03 0.02 -0.01 0.01 0.02 4 6 0.06 -0.04 -0.04 -0.06 0.05 0.14 -0.01 0.01 0.04 5 6 0.01 -0.01 0.04 -0.07 0.05 0.17 -0.01 0.01 0.03 6 6 -0.05 -0.02 0.15 -0.06 0.05 0.16 -0.01 0.01 0.02 7 6 -0.05 -0.05 0.17 -0.04 0.04 0.04 -0.00 0.00 -0.00 8 1 -0.09 -0.06 0.26 -0.04 0.03 0.02 -0.00 0.00 -0.02 9 1 -0.09 0.01 0.21 -0.07 0.06 0.20 -0.01 0.01 0.01 10 6 0.02 0.03 -0.04 -0.04 -0.00 0.01 -0.01 0.00 0.01 11 6 0.06 0.08 0.04 -0.07 -0.04 -0.08 -0.01 -0.01 -0.01 12 1 0.05 0.12 0.04 0.00 -0.12 -0.40 -0.10 0.06 0.50 13 1 0.06 0.11 0.06 0.14 0.09 0.08 -0.33 -0.38 -0.35 14 1 0.10 0.03 0.07 -0.36 -0.12 0.01 0.43 0.27 -0.30 15 8 0.00 0.04 -0.18 0.01 -0.04 -0.09 0.01 -0.01 -0.04 16 1 0.10 -0.04 -0.12 -0.07 0.05 0.18 -0.01 0.01 0.05 17 1 0.10 -0.11 -0.11 -0.03 0.03 -0.02 -0.01 0.01 0.02 18 6 -0.07 0.01 -0.02 0.09 -0.03 -0.08 0.01 -0.00 -0.01 19 6 0.03 -0.02 -0.01 0.19 -0.02 -0.11 0.02 -0.00 -0.01 20 1 0.03 -0.18 0.08 0.22 -0.04 -0.19 0.03 -0.01 -0.02 21 1 0.21 0.04 -0.03 0.19 -0.01 -0.10 0.02 -0.00 -0.01 22 1 -0.07 0.07 -0.06 0.25 0.02 -0.06 0.03 0.00 -0.01 23 6 -0.08 0.21 -0.11 0.06 -0.05 0.06 0.01 -0.01 0.01 24 1 -0.16 0.25 -0.14 0.01 -0.04 0.06 0.00 -0.01 0.01 25 1 -0.15 0.27 -0.15 0.15 -0.07 0.13 0.02 -0.01 0.02 26 1 0.07 0.28 -0.11 -0.02 -0.05 0.12 -0.00 -0.01 0.02 27 1 -0.22 -0.04 -0.01 0.14 -0.02 -0.10 0.02 -0.00 -0.01 28 1 0.05 -0.14 -0.07 -0.02 -0.05 -0.14 -0.00 -0.01 -0.02 29 1 0.03 -0.16 0.07 0.04 -0.06 -0.10 0.01 -0.01 -0.01 7 8 9 A A A Frequencies -- 192.4953 225.8890 246.8760 Red. masses -- 3.3700 1.0516 1.2788 Frc consts -- 0.0736 0.0316 0.0459 IR Inten -- 4.4481 0.0252 0.0473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.05 0.00 -0.00 0.00 0.02 0.03 0.03 2 6 0.00 -0.00 0.04 0.00 -0.01 -0.00 0.00 0.02 0.01 3 6 0.07 0.04 0.02 0.01 -0.00 -0.00 -0.02 0.01 0.01 4 6 0.07 0.12 -0.04 0.00 0.01 0.00 -0.03 -0.02 -0.00 5 6 0.02 0.14 -0.07 -0.00 0.01 0.01 -0.02 -0.02 -0.01 6 6 -0.04 0.12 -0.06 -0.01 0.01 0.00 0.00 -0.01 -0.00 7 6 -0.06 0.04 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.01 8 1 -0.11 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 9 1 -0.09 0.15 -0.08 -0.01 0.01 0.00 0.03 -0.02 -0.00 10 6 0.02 0.02 -0.01 -0.00 0.00 0.00 -0.03 -0.01 -0.01 11 6 -0.19 -0.12 -0.00 -0.02 -0.01 -0.00 -0.02 0.01 -0.00 12 1 -0.16 -0.28 0.06 -0.01 -0.02 -0.01 -0.02 0.02 0.00 13 1 -0.30 -0.07 -0.03 -0.02 -0.01 -0.01 -0.01 0.01 -0.00 14 1 -0.26 -0.09 -0.02 -0.03 -0.00 -0.01 -0.00 0.00 0.00 15 8 0.17 -0.06 0.06 0.01 -0.00 -0.00 -0.06 0.01 -0.01 16 1 0.12 0.15 -0.06 0.01 0.01 0.01 -0.03 -0.02 -0.01 17 1 0.13 0.01 0.04 0.01 -0.01 -0.00 -0.05 0.02 0.01 18 6 -0.03 -0.06 0.04 0.00 -0.00 0.01 0.04 0.00 0.02 19 6 0.00 -0.02 -0.02 0.01 -0.02 0.03 0.04 0.00 0.02 20 1 -0.02 -0.16 0.13 0.06 0.17 -0.23 -0.02 -0.29 0.35 21 1 0.23 0.01 -0.14 -0.30 -0.07 0.16 0.47 0.09 -0.12 22 1 -0.16 0.15 -0.11 0.27 -0.19 0.17 -0.30 0.21 -0.17 23 6 -0.04 0.01 -0.01 0.01 0.02 -0.03 0.07 -0.04 -0.05 24 1 -0.07 -0.01 0.03 -0.04 -0.24 0.32 0.11 -0.22 0.19 25 1 -0.08 0.10 -0.03 -0.10 0.48 -0.03 -0.04 0.24 -0.07 26 1 0.05 0.02 -0.07 0.18 -0.15 -0.43 0.16 -0.18 -0.35 27 1 -0.10 -0.06 0.10 -0.01 -0.01 0.00 0.04 0.00 0.03 28 1 -0.07 -0.26 -0.08 0.00 0.00 0.02 -0.00 0.04 0.06 29 1 0.09 -0.27 0.15 -0.01 0.00 -0.00 0.01 0.05 0.00 10 11 12 A A A Frequencies -- 274.9929 282.7591 348.4366 Red. masses -- 2.4643 3.9264 2.4499 Frc consts -- 0.1098 0.1850 0.1752 IR Inten -- 0.2140 0.6224 0.6221 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.06 -0.00 -0.01 0.02 0.01 0.16 -0.05 2 6 0.04 -0.03 0.05 0.03 -0.08 -0.17 0.02 -0.13 0.02 3 6 0.01 -0.04 0.05 0.07 -0.06 -0.18 0.05 -0.11 0.06 4 6 0.01 -0.03 -0.01 0.02 0.02 0.07 0.07 -0.01 0.01 5 6 -0.04 -0.00 -0.05 -0.03 0.06 0.22 0.02 0.02 -0.03 6 6 -0.03 0.01 -0.02 -0.03 0.01 0.04 -0.02 -0.02 0.01 7 6 -0.02 -0.01 0.03 0.01 -0.07 -0.18 -0.01 -0.12 0.03 8 1 -0.07 -0.04 0.04 0.01 -0.10 -0.28 -0.07 -0.15 0.04 9 1 -0.02 -0.00 -0.02 -0.06 0.03 0.05 -0.09 0.02 0.01 10 6 -0.08 0.01 -0.04 -0.01 0.03 0.10 0.01 0.07 -0.02 11 6 -0.15 -0.01 -0.02 -0.02 -0.01 -0.04 -0.13 0.00 -0.02 12 1 -0.14 -0.08 0.02 0.01 -0.07 -0.15 -0.10 -0.15 0.03 13 1 -0.20 0.02 -0.03 0.07 -0.09 -0.04 -0.23 0.05 -0.04 14 1 -0.17 -0.01 -0.02 -0.14 0.07 -0.11 -0.20 0.02 -0.03 15 8 -0.10 0.02 -0.01 0.05 -0.01 -0.07 0.04 0.05 0.01 16 1 0.04 -0.00 -0.01 0.03 0.04 0.12 0.12 0.02 0.02 17 1 -0.00 -0.04 0.06 0.12 -0.09 -0.28 0.11 -0.14 0.11 18 6 0.10 0.03 0.05 0.03 0.06 0.08 -0.00 0.05 -0.08 19 6 0.03 0.05 0.05 -0.15 0.03 0.16 -0.01 -0.00 -0.01 20 1 0.05 0.23 -0.10 -0.22 0.02 0.40 -0.03 -0.08 0.08 21 1 -0.21 -0.01 0.11 -0.07 0.05 0.15 0.08 0.04 0.01 22 1 0.19 -0.08 0.13 -0.35 -0.05 0.01 -0.09 -0.02 -0.07 23 6 0.17 0.01 -0.13 0.06 0.04 -0.02 -0.03 -0.01 0.06 24 1 0.33 0.20 -0.41 0.12 0.06 -0.06 -0.08 -0.08 0.16 25 1 0.07 -0.31 -0.26 -0.01 0.00 -0.07 0.08 0.05 0.15 26 1 0.15 0.14 0.08 0.09 0.05 -0.02 -0.14 -0.08 0.03 27 1 0.08 0.04 0.07 0.02 0.06 0.09 0.05 0.04 -0.14 28 1 0.08 -0.03 0.02 -0.01 -0.02 0.01 0.24 0.37 0.19 29 1 0.05 -0.04 0.10 -0.14 -0.03 0.09 -0.14 0.39 -0.28 13 14 15 A A A Frequencies -- 376.3560 399.9656 417.5942 Red. masses -- 2.7346 2.6425 2.8607 Frc consts -- 0.2282 0.2491 0.2939 IR Inten -- 0.7144 0.8121 0.0071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.05 -0.00 0.05 0.15 0.00 0.00 -0.02 2 6 -0.09 -0.06 -0.00 0.03 0.04 0.07 -0.01 -0.01 0.00 3 6 -0.04 -0.03 -0.00 0.04 -0.00 -0.09 0.03 -0.03 -0.18 4 6 -0.03 0.04 -0.02 0.02 -0.02 -0.00 -0.04 0.03 0.19 5 6 -0.01 0.04 0.00 0.00 -0.01 0.12 0.00 -0.00 -0.02 6 6 -0.09 0.00 -0.01 0.07 -0.02 -0.04 0.03 -0.03 -0.21 7 6 -0.09 -0.06 -0.02 0.08 0.01 -0.04 -0.05 0.02 0.21 8 1 -0.12 -0.08 -0.03 0.12 0.01 -0.10 -0.10 0.06 0.45 9 1 -0.16 0.05 -0.02 0.13 -0.06 -0.12 0.07 -0.06 -0.45 10 6 0.05 0.00 0.02 -0.02 0.03 0.08 0.00 0.00 0.00 11 6 0.10 0.01 0.02 -0.07 -0.01 -0.02 0.00 0.00 -0.00 12 1 0.08 0.10 -0.01 -0.04 -0.12 -0.08 0.00 0.00 -0.00 13 1 0.16 -0.01 0.03 -0.06 -0.06 -0.05 0.01 -0.01 -0.00 14 1 0.14 0.00 0.02 -0.20 0.08 -0.09 -0.00 0.01 -0.01 15 8 0.13 -0.04 0.03 -0.05 0.04 -0.05 0.01 0.00 0.01 16 1 -0.01 0.05 -0.03 0.02 -0.04 -0.05 -0.08 0.07 0.47 17 1 0.01 -0.06 0.02 0.04 -0.00 -0.21 0.08 -0.06 -0.39 18 6 -0.06 0.06 0.05 -0.08 -0.12 0.08 0.00 0.03 -0.02 19 6 0.14 0.07 0.03 0.07 -0.00 -0.11 0.00 0.00 0.01 20 1 0.22 -0.08 -0.15 0.13 0.01 -0.33 0.00 -0.02 0.03 21 1 0.20 0.11 0.08 0.07 -0.09 -0.29 0.01 0.03 0.05 22 1 0.29 0.16 0.15 0.20 0.26 0.03 0.00 -0.03 0.01 23 6 0.00 -0.09 -0.13 -0.08 -0.02 -0.03 0.00 -0.01 -0.00 24 1 0.29 -0.07 -0.21 -0.10 0.03 -0.10 0.02 -0.02 0.01 25 1 -0.14 -0.28 -0.26 -0.16 -0.04 -0.08 0.02 -0.02 0.01 26 1 -0.05 -0.14 -0.16 0.02 0.04 0.00 -0.03 -0.03 -0.01 27 1 -0.06 0.06 0.05 -0.14 -0.13 0.10 0.01 0.03 -0.02 28 1 -0.04 0.14 0.15 -0.01 0.17 0.38 0.01 -0.02 -0.05 29 1 -0.21 0.15 -0.02 0.00 0.23 -0.06 0.01 -0.02 0.01 16 17 18 A A A Frequencies -- 425.9325 471.9445 513.6436 Red. masses -- 2.1265 3.6709 3.2502 Frc consts -- 0.2273 0.4817 0.5052 IR Inten -- 1.1394 1.7681 6.1897 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.04 -0.09 -0.03 -0.01 0.03 -0.00 -0.03 2 6 0.03 0.03 0.02 -0.07 0.05 -0.11 -0.07 0.04 0.22 3 6 0.03 0.02 -0.00 -0.11 0.04 -0.01 -0.08 -0.01 0.02 4 6 0.03 -0.03 -0.01 -0.09 -0.09 0.04 -0.05 -0.06 -0.13 5 6 0.03 -0.03 0.03 0.07 -0.13 -0.03 -0.05 -0.01 0.12 6 6 0.07 -0.03 0.02 0.03 -0.16 0.07 -0.03 -0.07 -0.12 7 6 0.07 0.01 -0.01 0.02 -0.02 0.02 -0.05 -0.01 0.02 8 1 0.12 0.03 -0.05 0.14 0.08 0.13 -0.00 -0.04 -0.20 9 1 0.10 -0.05 0.01 0.05 -0.16 0.17 0.03 -0.11 -0.39 10 6 0.01 0.03 0.01 0.14 0.13 -0.05 -0.01 0.07 0.15 11 6 -0.07 -0.01 -0.01 -0.10 0.05 -0.02 -0.01 0.06 -0.01 12 1 -0.04 -0.14 -0.00 -0.03 -0.29 0.10 0.03 0.01 -0.16 13 1 -0.13 0.01 -0.03 -0.37 0.18 -0.08 0.13 -0.11 -0.04 14 1 -0.15 0.03 -0.04 -0.27 0.07 -0.02 -0.16 0.22 -0.14 15 8 -0.04 0.05 -0.02 0.16 0.14 0.03 0.13 -0.00 -0.03 16 1 0.00 -0.06 -0.05 -0.27 -0.17 0.13 -0.02 -0.13 -0.44 17 1 0.01 0.03 -0.04 -0.18 0.08 0.07 -0.07 -0.02 -0.21 18 6 -0.10 0.14 -0.05 0.03 -0.06 0.07 0.06 0.03 -0.08 19 6 0.06 0.03 0.10 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 20 1 0.12 -0.18 0.01 -0.03 0.07 0.00 -0.05 0.01 0.08 21 1 0.14 0.18 0.34 -0.04 -0.06 -0.10 -0.04 -0.00 0.05 22 1 0.16 -0.08 0.14 -0.03 0.06 -0.01 -0.07 -0.15 -0.08 23 6 -0.11 -0.09 -0.03 0.05 0.02 -0.02 0.08 0.02 0.02 24 1 0.09 -0.16 0.04 0.05 0.07 -0.08 0.01 0.00 0.06 25 1 -0.04 -0.20 -0.00 -0.05 0.04 -0.09 0.15 0.06 0.08 26 1 -0.34 -0.23 -0.08 0.19 0.08 -0.02 0.04 0.01 0.03 27 1 -0.11 0.14 -0.04 0.04 -0.05 0.07 0.10 0.04 -0.10 28 1 0.02 -0.20 -0.32 -0.23 -0.07 -0.00 0.05 -0.08 -0.18 29 1 0.10 -0.25 0.18 -0.10 -0.07 0.03 0.17 -0.10 0.04 19 20 21 A A A Frequencies -- 591.5173 608.0588 653.1861 Red. masses -- 3.7538 2.4295 6.8557 Frc consts -- 0.7739 0.5292 1.7234 IR Inten -- 15.6439 20.2772 0.4368 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.06 0.03 -0.01 0.01 -0.01 -0.04 -0.01 2 6 0.09 0.02 0.04 0.06 -0.01 -0.11 -0.01 -0.12 0.02 3 6 -0.02 -0.07 -0.06 -0.00 -0.02 0.04 -0.28 -0.21 -0.02 4 6 -0.06 -0.10 0.07 0.01 -0.05 -0.03 -0.27 0.21 -0.09 5 6 -0.12 -0.03 0.03 -0.01 -0.03 -0.15 0.00 0.12 -0.01 6 6 -0.01 0.02 0.05 0.02 0.01 -0.02 0.28 0.22 0.02 7 6 0.03 0.05 -0.06 0.02 0.03 0.03 0.28 -0.20 0.09 8 1 0.01 0.01 -0.17 -0.04 0.07 0.32 0.17 -0.27 0.06 9 1 0.11 -0.05 0.04 0.03 0.02 0.27 0.18 0.28 -0.02 10 6 -0.10 0.00 -0.20 -0.11 0.03 0.20 0.01 -0.00 0.00 11 6 -0.08 0.21 -0.06 -0.05 0.10 0.00 -0.00 0.03 -0.01 12 1 -0.18 0.52 0.08 -0.03 0.20 -0.28 0.00 0.01 -0.00 13 1 -0.12 0.41 0.03 0.30 -0.27 -0.04 -0.03 0.04 -0.01 14 1 0.24 -0.06 0.15 -0.18 0.37 -0.23 -0.03 0.04 -0.01 15 8 0.15 -0.12 0.10 0.07 -0.07 -0.05 -0.01 0.02 -0.00 16 1 -0.00 -0.08 0.04 -0.02 0.00 0.23 -0.15 0.27 -0.09 17 1 -0.11 -0.03 -0.19 -0.10 0.05 0.33 -0.16 -0.27 0.00 18 6 -0.02 0.01 -0.01 -0.02 -0.01 0.02 -0.00 -0.01 0.01 19 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 20 1 0.02 -0.03 -0.04 0.01 -0.01 -0.02 -0.00 0.00 -0.00 21 1 0.02 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.01 22 1 0.03 0.01 0.02 0.02 0.04 0.03 -0.01 0.01 0.00 23 6 -0.05 -0.01 0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.00 24 1 -0.07 -0.03 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.01 25 1 0.01 -0.01 0.05 -0.04 -0.01 -0.01 -0.02 0.00 -0.01 26 1 -0.11 -0.03 0.01 -0.04 -0.01 -0.00 0.03 0.01 -0.00 27 1 -0.07 -0.00 0.01 -0.05 -0.01 0.04 -0.00 -0.01 0.02 28 1 0.12 -0.01 0.02 0.01 0.00 0.03 -0.03 -0.10 -0.10 29 1 0.17 -0.01 0.06 -0.01 0.01 -0.00 0.02 -0.12 0.08 22 23 24 A A A Frequencies -- 699.7331 752.2141 804.3180 Red. masses -- 3.5970 3.8118 2.1570 Frc consts -- 1.0377 1.2707 0.8222 IR Inten -- 8.6755 0.4112 14.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.01 0.13 -0.09 0.03 0.06 -0.01 0.02 0.16 2 6 0.08 0.01 0.05 -0.12 0.03 0.22 -0.01 -0.01 -0.06 3 6 -0.09 -0.10 -0.08 0.05 0.06 -0.13 0.00 0.04 -0.03 4 6 -0.12 -0.05 0.04 0.01 0.10 0.12 0.01 0.03 -0.09 5 6 -0.06 -0.02 -0.12 0.10 -0.03 -0.20 0.00 0.02 0.12 6 6 -0.11 0.07 0.03 -0.01 -0.06 0.13 0.00 -0.05 -0.05 7 6 -0.07 0.07 -0.11 0.05 -0.12 -0.11 0.00 -0.04 -0.00 8 1 -0.22 0.00 -0.03 0.16 -0.09 -0.26 -0.05 0.03 0.39 9 1 -0.13 0.09 0.26 -0.13 0.02 0.37 -0.06 -0.01 0.07 10 6 0.10 0.06 0.04 -0.04 -0.03 0.04 0.00 -0.01 -0.02 11 6 0.10 -0.14 0.05 -0.05 0.06 0.00 -0.01 0.01 -0.03 12 1 0.17 -0.40 0.05 -0.05 0.14 -0.11 -0.03 0.04 0.06 13 1 0.01 -0.17 -0.00 0.10 -0.09 -0.01 -0.08 0.12 0.00 14 1 -0.07 -0.05 -0.02 -0.07 0.16 -0.09 0.05 -0.08 0.06 15 8 0.02 0.11 -0.02 -0.02 -0.05 -0.01 -0.01 -0.01 0.00 16 1 -0.15 -0.01 0.27 -0.08 0.10 0.32 -0.09 0.06 0.22 17 1 -0.24 -0.01 -0.03 0.20 -0.02 -0.32 -0.07 0.09 0.52 18 6 -0.00 0.03 -0.04 -0.00 0.05 -0.05 -0.02 0.09 -0.05 19 6 -0.00 -0.02 -0.02 -0.01 -0.05 -0.06 -0.02 -0.09 -0.11 20 1 0.01 -0.06 -0.04 -0.01 -0.09 -0.04 0.00 -0.22 -0.13 21 1 0.01 0.01 0.03 0.00 -0.01 0.01 0.02 -0.01 0.03 22 1 0.02 -0.05 -0.01 -0.01 -0.13 -0.08 0.02 -0.19 -0.10 23 6 -0.04 -0.00 -0.01 0.08 0.02 0.01 0.08 0.04 0.00 24 1 -0.09 -0.05 0.06 0.11 -0.00 0.04 0.14 -0.04 0.11 25 1 0.11 -0.01 0.10 0.14 0.01 0.05 0.26 -0.02 0.12 26 1 -0.18 -0.05 0.03 0.02 -0.01 0.01 -0.15 -0.06 0.01 27 1 -0.10 0.01 0.01 0.04 0.04 -0.09 -0.12 0.07 -0.01 28 1 0.24 -0.01 0.06 -0.07 -0.05 -0.09 -0.02 -0.06 0.02 29 1 0.27 -0.00 0.11 0.04 -0.09 0.17 -0.03 -0.07 0.27 25 26 27 A A A Frequencies -- 836.1104 851.3153 871.0339 Red. masses -- 3.6599 1.4177 1.5590 Frc consts -- 1.5075 0.6053 0.6969 IR Inten -- 1.0747 3.4551 18.4113 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.05 -0.01 -0.04 -0.00 -0.05 -0.03 0.04 -0.06 2 6 -0.02 -0.00 -0.00 -0.01 0.01 0.07 -0.02 0.02 0.10 3 6 -0.01 0.17 -0.06 0.02 -0.04 -0.09 0.01 -0.03 -0.02 4 6 -0.07 0.18 -0.08 0.03 -0.05 -0.08 0.02 -0.03 -0.01 5 6 0.07 0.00 0.04 -0.02 0.00 0.01 -0.02 0.01 0.06 6 6 -0.07 -0.17 0.01 0.00 0.04 0.04 0.02 0.00 -0.08 7 6 -0.02 -0.15 0.02 -0.00 0.03 0.03 0.02 -0.01 -0.10 8 1 0.06 -0.10 0.04 0.06 -0.04 -0.37 -0.13 0.09 0.62 9 1 -0.23 -0.08 -0.04 0.09 -0.02 -0.24 -0.09 0.09 0.52 10 6 0.01 -0.04 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 11 6 -0.02 0.05 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 12 1 -0.03 0.08 0.00 -0.00 -0.01 0.03 -0.01 0.01 0.05 13 1 -0.05 0.08 -0.02 -0.01 0.02 0.01 -0.04 0.07 0.01 14 1 -0.02 0.03 0.00 0.02 -0.04 0.02 0.06 -0.09 0.05 15 8 -0.02 -0.03 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 16 1 -0.29 0.12 0.13 -0.07 0.07 0.62 0.03 0.01 0.13 17 1 0.01 0.17 0.22 -0.11 0.05 0.55 -0.01 -0.02 0.08 18 6 0.06 -0.07 -0.01 0.00 -0.02 0.00 0.02 -0.04 -0.00 19 6 0.03 0.10 0.09 0.01 0.02 0.02 0.01 0.03 0.04 20 1 -0.01 0.23 0.17 -0.00 0.06 0.04 -0.00 0.11 0.05 21 1 -0.03 0.05 0.04 -0.01 0.00 -0.00 -0.01 -0.03 -0.05 22 1 -0.02 0.09 0.06 -0.01 0.03 0.01 -0.01 0.11 0.04 23 6 -0.11 -0.04 -0.04 -0.00 -0.01 0.01 -0.03 -0.03 0.00 24 1 -0.29 -0.03 -0.03 -0.01 0.02 -0.03 -0.10 0.04 -0.07 25 1 -0.03 0.02 0.03 -0.07 0.01 -0.04 -0.14 0.04 -0.07 26 1 -0.10 0.01 0.03 0.08 0.02 -0.00 0.15 0.06 0.00 27 1 -0.02 -0.07 0.05 0.05 -0.01 -0.02 0.16 -0.04 -0.10 28 1 0.30 0.07 0.16 -0.04 0.00 -0.04 -0.04 -0.04 -0.20 29 1 0.28 0.11 -0.22 0.01 -0.00 -0.06 0.11 -0.06 0.02 28 29 30 A A A Frequencies -- 894.0784 933.2064 950.3189 Red. masses -- 1.5541 1.2615 1.9032 Frc consts -- 0.7320 0.6473 1.0127 IR Inten -- 3.1432 1.7393 2.3688 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 0.00 -0.03 -0.01 0.03 0.08 -0.03 -0.13 2 6 0.02 0.00 -0.05 -0.01 -0.00 0.00 0.02 -0.00 0.04 3 6 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.02 0.01 4 6 0.00 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.03 5 6 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 6 6 -0.04 -0.03 0.02 0.01 0.01 -0.00 -0.01 -0.01 -0.02 7 6 -0.01 -0.04 0.04 0.00 0.01 -0.00 -0.01 0.01 -0.01 8 1 0.02 -0.08 -0.14 0.00 0.01 0.00 -0.03 0.01 0.03 9 1 -0.07 -0.03 -0.18 0.02 0.01 0.01 -0.04 0.01 0.13 10 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.01 11 6 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.03 -0.01 12 1 -0.01 0.02 -0.02 -0.00 -0.00 0.00 0.02 -0.07 0.04 13 1 0.04 -0.04 0.01 0.00 -0.00 0.00 -0.09 0.08 -0.03 14 1 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.06 0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 16 1 0.03 0.02 -0.03 0.02 -0.01 -0.00 -0.09 0.03 0.15 17 1 0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 0.02 -0.09 18 6 -0.00 0.01 0.06 0.07 0.01 -0.01 -0.12 0.02 0.09 19 6 -0.02 -0.07 0.01 0.08 -0.03 0.03 -0.04 -0.07 -0.00 20 1 0.02 0.02 -0.16 -0.06 0.47 0.25 0.01 -0.09 -0.18 21 1 0.03 -0.20 -0.29 -0.18 -0.28 -0.28 0.02 -0.13 -0.18 22 1 0.02 0.29 0.10 -0.18 0.01 -0.14 0.03 0.19 0.10 23 6 -0.03 -0.01 0.01 -0.06 0.06 -0.03 0.07 0.08 0.09 24 1 -0.03 0.02 -0.03 0.25 -0.09 0.12 0.61 0.01 0.09 25 1 -0.14 0.03 -0.06 0.06 -0.16 0.02 -0.16 -0.18 -0.12 26 1 0.08 0.03 -0.01 -0.41 -0.18 -0.13 -0.03 -0.11 -0.14 27 1 0.17 -0.07 -0.21 -0.17 -0.20 -0.21 -0.25 -0.07 0.03 28 1 -0.02 -0.14 -0.48 -0.06 -0.01 0.03 0.23 0.08 -0.03 29 1 0.16 -0.23 0.44 -0.07 -0.02 0.05 0.07 0.08 -0.26 31 32 33 A A A Frequencies -- 958.3866 967.3358 974.0550 Red. masses -- 2.1824 1.4937 1.3787 Frc consts -- 1.1810 0.8235 0.7707 IR Inten -- 45.7140 0.0451 0.0623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.02 -0.01 -0.00 0.00 -0.01 -0.02 2 6 0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.03 3 6 -0.00 -0.04 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.12 4 6 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.02 0.02 0.12 5 6 0.04 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 6 6 -0.01 0.06 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 7 6 -0.06 0.06 -0.02 0.00 0.01 -0.00 0.00 -0.00 -0.01 8 1 -0.15 0.01 -0.03 0.00 0.01 0.00 -0.02 0.01 0.08 9 1 -0.02 0.07 -0.04 0.01 0.01 0.01 0.02 -0.01 -0.09 10 6 0.12 -0.13 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.02 11 6 0.05 0.18 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.02 12 1 0.17 -0.42 0.09 -0.00 -0.00 0.00 0.01 -0.01 -0.05 13 1 -0.43 0.28 -0.18 -0.00 0.00 -0.00 0.04 -0.07 -0.00 14 1 -0.46 0.30 -0.08 -0.00 -0.00 0.00 -0.03 0.07 -0.04 15 8 -0.06 -0.10 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.01 -0.02 -0.02 0.01 -0.00 0.02 0.12 -0.09 -0.66 17 1 0.02 -0.05 0.03 0.01 -0.01 -0.01 -0.13 0.09 0.66 18 6 0.02 0.00 -0.01 -0.06 -0.06 -0.06 -0.02 -0.00 0.00 19 6 0.01 0.00 0.00 -0.05 0.04 0.11 -0.00 -0.00 0.01 20 1 0.00 0.02 0.01 0.05 -0.00 -0.19 0.00 0.00 -0.01 21 1 0.00 -0.00 -0.01 0.10 -0.03 -0.14 0.00 -0.01 -0.02 22 1 -0.00 0.00 -0.00 0.10 0.46 0.28 0.00 0.04 0.02 23 6 -0.02 -0.02 -0.01 0.11 0.01 -0.07 0.01 0.01 0.02 24 1 -0.12 0.01 -0.03 -0.19 -0.09 0.12 0.08 0.01 0.01 25 1 -0.01 0.04 0.01 0.54 0.07 0.25 -0.03 -0.02 -0.02 26 1 0.04 0.03 0.02 -0.17 -0.01 0.12 0.02 -0.01 -0.02 27 1 0.09 0.01 -0.05 -0.22 -0.19 -0.18 -0.03 -0.02 -0.01 28 1 -0.01 -0.02 -0.05 -0.05 -0.02 0.00 0.03 0.01 -0.02 29 1 -0.04 -0.03 0.09 -0.02 -0.01 -0.01 0.04 0.01 -0.06 34 35 36 A A A Frequencies -- 1000.0043 1037.1074 1048.1769 Red. masses -- 1.3624 2.8892 1.9019 Frc consts -- 0.8027 1.8309 1.2311 IR Inten -- 0.4137 5.8868 0.7199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.02 0.03 0.21 -0.02 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.02 0.03 -0.19 0.03 -0.01 0.00 0.03 5 6 -0.00 0.00 0.01 -0.04 -0.00 -0.01 0.01 -0.01 -0.08 6 6 0.02 -0.02 -0.13 0.03 0.19 -0.02 -0.01 0.01 0.04 7 6 -0.02 0.02 0.11 0.04 -0.20 0.04 0.00 -0.00 -0.01 8 1 0.11 -0.09 -0.59 -0.23 -0.37 0.01 -0.01 0.01 0.07 9 1 -0.14 0.11 0.72 -0.27 0.36 -0.11 0.04 -0.03 -0.21 10 6 -0.00 0.00 0.02 -0.02 0.01 -0.00 -0.04 0.03 0.21 11 6 0.01 -0.00 -0.03 0.03 0.00 0.00 0.03 -0.02 -0.16 12 1 -0.01 0.01 0.05 0.05 -0.10 0.02 -0.06 0.05 0.32 13 1 -0.06 0.10 0.00 -0.05 0.02 -0.02 -0.29 0.53 0.02 14 1 0.05 -0.09 0.05 -0.05 0.01 0.00 0.24 -0.49 0.27 15 8 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.04 16 1 0.02 -0.01 -0.10 -0.26 -0.36 0.00 0.03 -0.02 -0.13 17 1 -0.02 0.01 0.10 -0.25 0.36 -0.11 -0.00 0.00 0.03 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 21 1 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 22 1 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 27 1 0.01 0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 28 1 -0.01 -0.00 0.01 0.06 0.01 -0.01 0.00 -0.00 -0.00 29 1 -0.02 -0.01 0.03 0.02 -0.00 0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1090.5131 1098.4250 1131.8399 Red. masses -- 2.5456 1.4994 2.1682 Frc consts -- 1.7836 1.0659 1.6365 IR Inten -- 1.7526 4.6463 2.7636 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 0.01 0.08 -0.02 0.03 -0.01 -0.11 2 6 -0.02 0.01 -0.01 0.01 0.07 -0.03 -0.03 0.03 0.05 3 6 -0.08 -0.07 -0.01 -0.02 -0.05 0.01 -0.02 -0.02 -0.01 4 6 0.02 -0.06 0.01 0.04 -0.02 0.01 0.03 -0.01 0.01 5 6 0.25 0.00 0.05 -0.00 0.04 -0.01 -0.00 0.02 -0.00 6 6 0.01 0.06 -0.01 -0.04 -0.03 -0.00 -0.02 -0.01 -0.00 7 6 -0.07 0.06 -0.02 0.02 -0.05 0.02 0.03 -0.01 -0.01 8 1 -0.16 0.01 -0.03 0.12 -0.01 0.00 0.15 0.08 0.08 9 1 -0.31 0.25 -0.10 -0.26 0.09 -0.07 -0.14 0.06 -0.03 10 6 0.12 -0.08 0.03 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 11 6 -0.15 -0.01 -0.03 0.02 0.01 0.00 0.01 0.00 0.00 12 1 -0.27 0.58 -0.14 0.04 -0.09 0.02 0.02 -0.06 0.01 13 1 0.22 -0.02 0.12 -0.05 0.02 -0.02 -0.02 0.00 -0.01 14 1 0.25 -0.04 -0.02 -0.05 0.02 -0.00 -0.03 0.01 -0.00 15 8 -0.04 0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 16 1 -0.15 -0.18 -0.01 0.22 0.08 0.03 0.14 0.05 0.03 17 1 -0.21 -0.01 -0.03 -0.09 -0.02 -0.02 -0.10 0.02 0.03 18 6 0.00 -0.01 0.01 -0.04 -0.10 0.02 0.15 0.06 0.17 19 6 -0.00 0.00 -0.00 0.02 0.06 -0.03 -0.06 -0.08 -0.03 20 1 -0.00 -0.02 -0.00 -0.02 -0.01 0.14 0.02 -0.23 -0.20 21 1 0.00 0.01 0.02 -0.05 0.16 0.22 0.09 -0.06 -0.09 22 1 0.01 -0.02 -0.00 -0.01 -0.21 -0.09 0.09 0.04 0.09 23 6 -0.00 0.00 -0.00 0.03 0.04 0.00 -0.07 0.03 -0.11 24 1 0.01 -0.01 0.01 0.14 -0.03 0.07 -0.24 -0.11 0.10 25 1 0.01 -0.01 0.00 0.09 -0.07 0.03 0.25 -0.01 0.12 26 1 -0.03 -0.01 -0.00 -0.11 -0.05 -0.03 -0.43 -0.05 0.04 27 1 -0.03 0.00 0.05 -0.27 -0.08 0.19 0.10 0.21 0.45 28 1 -0.02 -0.01 -0.00 -0.46 -0.09 -0.03 -0.13 0.04 0.07 29 1 0.07 0.00 -0.01 0.48 -0.03 -0.04 -0.19 -0.01 -0.03 40 41 42 A A A Frequencies -- 1146.3780 1188.3655 1206.1417 Red. masses -- 1.3728 1.7701 1.1640 Frc consts -- 1.0629 1.4728 0.9977 IR Inten -- 4.3620 15.5858 40.2788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 -0.02 -0.02 0.05 0.01 -0.00 0.01 2 6 0.02 0.01 -0.00 0.02 0.01 -0.00 -0.03 -0.00 -0.01 3 6 -0.07 -0.01 -0.01 0.00 -0.00 0.00 0.05 -0.03 0.01 4 6 0.06 -0.01 0.01 -0.01 0.00 -0.00 -0.05 -0.03 -0.00 5 6 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 6 6 -0.07 -0.03 -0.01 0.00 -0.00 0.00 -0.02 0.03 -0.01 7 6 0.08 0.00 0.02 -0.00 -0.01 0.00 0.03 0.04 0.00 8 1 0.44 0.22 0.05 -0.04 -0.04 -0.01 0.38 0.25 0.04 9 1 -0.44 0.17 -0.11 -0.00 -0.00 -0.00 -0.37 0.22 -0.10 10 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.04 0.02 -0.01 11 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 12 1 0.02 -0.06 0.01 -0.01 0.01 -0.00 0.03 -0.06 0.01 13 1 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 14 1 -0.03 0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.02 15 8 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 16 1 0.32 0.14 0.04 0.00 0.00 -0.00 -0.43 -0.25 -0.05 17 1 -0.40 0.16 -0.10 0.01 -0.01 0.00 0.48 -0.26 0.13 18 6 -0.01 0.04 -0.06 0.15 -0.07 -0.10 0.00 -0.01 -0.00 19 6 0.00 -0.01 0.03 -0.11 0.04 0.02 -0.00 0.01 -0.00 20 1 0.01 0.06 -0.03 0.03 -0.27 -0.25 -0.00 -0.01 0.00 21 1 0.00 -0.07 -0.09 0.22 0.21 0.11 0.00 0.02 0.02 22 1 -0.02 0.09 0.03 0.18 0.17 0.24 0.01 -0.01 0.00 23 6 0.00 -0.02 0.03 -0.07 0.08 0.05 -0.00 0.00 0.00 24 1 0.00 0.04 -0.06 0.35 0.02 0.05 0.01 -0.00 0.00 25 1 -0.10 0.03 -0.04 -0.22 -0.20 -0.12 -0.00 -0.01 -0.00 26 1 0.14 0.03 -0.00 -0.19 -0.14 -0.22 -0.00 -0.00 -0.01 27 1 0.08 0.01 -0.17 0.31 -0.08 -0.23 0.01 -0.01 -0.02 28 1 0.18 0.03 0.06 -0.23 -0.03 0.16 0.05 0.01 0.00 29 1 -0.17 0.03 -0.02 0.05 -0.00 -0.01 0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1224.7022 1245.2722 1277.6555 Red. masses -- 2.8817 1.5915 3.3073 Frc consts -- 2.5466 1.4541 3.1809 IR Inten -- 5.9475 0.5710 200.5820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 -0.05 0.02 -0.05 0.03 -0.00 -0.00 0.01 2 6 0.32 0.03 0.08 -0.04 0.07 -0.04 -0.03 -0.00 -0.01 3 6 0.08 -0.00 0.01 0.01 -0.04 0.01 0.06 0.06 0.00 4 6 -0.11 0.06 -0.03 -0.01 -0.03 0.00 -0.04 -0.02 -0.00 5 6 -0.01 -0.01 -0.00 0.01 0.03 -0.00 -0.26 -0.06 -0.04 6 6 -0.08 -0.07 -0.01 0.04 -0.01 0.01 -0.05 0.05 -0.02 7 6 0.05 -0.01 0.01 -0.03 -0.03 0.00 0.06 -0.04 0.02 8 1 -0.27 -0.21 -0.01 -0.08 -0.06 -0.01 0.34 0.12 0.04 9 1 -0.37 0.09 -0.08 0.02 0.01 -0.00 0.00 0.01 -0.00 10 6 0.04 -0.02 0.01 -0.02 0.01 -0.00 0.28 -0.12 0.07 11 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.10 -0.01 -0.02 12 1 -0.03 0.09 -0.02 0.02 -0.03 0.01 -0.20 0.45 -0.10 13 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.16 0.13 14 1 0.02 0.01 -0.01 -0.01 -0.00 0.01 0.11 0.12 -0.14 15 8 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.05 -0.01 16 1 -0.38 -0.09 -0.06 0.04 -0.00 0.01 0.29 0.18 0.03 17 1 -0.08 0.10 -0.03 0.14 -0.11 0.03 0.38 -0.11 0.09 18 6 -0.01 0.04 -0.01 0.00 0.13 -0.07 -0.00 0.01 -0.00 19 6 0.01 -0.02 0.01 0.00 -0.07 0.06 0.00 -0.01 0.01 20 1 0.00 0.06 -0.00 0.03 0.12 -0.13 0.00 0.01 -0.01 21 1 -0.02 -0.07 -0.06 0.02 -0.21 -0.25 -0.00 -0.03 -0.03 22 1 -0.03 0.04 -0.01 -0.07 0.20 0.05 -0.01 0.01 -0.00 23 6 0.01 -0.02 -0.01 -0.01 -0.04 0.02 -0.00 -0.00 -0.00 24 1 -0.07 0.01 -0.03 -0.05 0.06 -0.10 -0.01 -0.00 -0.00 25 1 0.01 0.05 0.01 -0.10 0.09 -0.02 0.01 0.01 0.00 26 1 0.04 0.03 0.04 0.14 0.04 0.03 -0.01 0.00 0.01 27 1 -0.06 0.05 0.04 0.02 0.26 0.15 0.03 0.05 0.05 28 1 -0.50 -0.04 0.11 -0.40 -0.03 0.29 -0.01 -0.00 0.01 29 1 -0.29 -0.00 -0.01 0.48 0.09 -0.28 0.15 0.01 -0.05 46 47 48 A A A Frequencies -- 1316.1730 1334.4723 1345.8292 Red. masses -- 1.3489 2.9001 1.5599 Frc consts -- 1.3767 3.0428 1.6647 IR Inten -- 4.2091 10.3396 2.7564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.05 -0.03 -0.02 0.01 0.01 -0.05 0.00 2 6 0.05 -0.04 -0.02 0.02 0.11 -0.02 -0.01 0.14 -0.02 3 6 -0.01 0.01 0.00 0.13 -0.09 0.04 0.02 -0.02 0.01 4 6 0.00 0.02 -0.00 -0.08 -0.08 -0.00 -0.08 -0.04 -0.01 5 6 0.01 -0.03 0.01 -0.01 0.28 -0.04 0.00 -0.02 0.00 6 6 -0.02 0.00 -0.00 0.06 -0.07 0.02 0.09 -0.04 0.02 7 6 0.02 0.02 0.01 -0.12 -0.10 -0.01 -0.03 -0.01 -0.00 8 1 -0.04 -0.02 -0.03 0.41 0.22 0.04 -0.33 -0.19 -0.03 9 1 -0.03 0.01 -0.01 0.27 -0.18 0.08 -0.36 0.21 -0.10 10 6 -0.01 0.00 -0.00 0.05 -0.03 0.01 -0.01 0.01 -0.00 11 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 12 1 0.00 -0.01 0.00 -0.03 0.15 -0.03 0.01 -0.07 0.01 13 1 0.00 -0.01 -0.00 -0.08 0.09 0.01 0.04 -0.03 -0.00 14 1 0.00 -0.01 0.01 -0.06 0.07 -0.06 0.03 -0.03 0.03 15 8 0.00 0.00 0.00 -0.03 -0.02 -0.00 0.00 0.00 0.00 16 1 -0.05 -0.01 -0.01 -0.30 -0.20 -0.02 0.41 0.25 0.04 17 1 -0.04 0.03 -0.02 -0.37 0.18 -0.10 0.26 -0.14 0.08 18 6 -0.05 -0.03 0.03 -0.02 -0.01 0.03 -0.04 0.01 0.06 19 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.02 -0.02 20 1 0.01 0.00 0.01 -0.00 -0.03 0.02 -0.01 -0.06 0.05 21 1 -0.04 -0.06 -0.05 -0.01 0.02 0.01 -0.05 0.03 0.05 22 1 -0.04 -0.01 -0.02 0.00 -0.05 -0.02 0.01 -0.06 -0.04 23 6 -0.00 0.05 -0.04 0.00 0.01 -0.02 0.01 0.01 -0.02 24 1 0.06 -0.06 0.10 0.00 -0.03 0.04 -0.02 -0.04 0.04 25 1 0.16 -0.04 0.06 0.05 -0.02 0.02 0.05 0.01 0.02 26 1 -0.15 -0.00 -0.00 -0.03 0.01 0.01 -0.03 0.02 0.04 27 1 0.57 0.24 0.07 0.15 -0.03 -0.11 0.24 -0.12 -0.35 28 1 0.31 -0.01 -0.20 0.28 0.03 -0.08 0.19 0.04 0.05 29 1 0.51 0.09 -0.29 -0.06 0.02 -0.04 -0.16 0.01 -0.01 49 50 51 A A A Frequencies -- 1368.2495 1371.2557 1386.9666 Red. masses -- 1.4405 1.3723 1.3159 Frc consts -- 1.5889 1.5203 1.4914 IR Inten -- 2.2155 3.4618 44.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.00 -0.03 -0.01 0.03 0.01 -0.00 -0.00 0.00 2 6 -0.02 -0.01 0.01 -0.00 0.04 -0.00 -0.00 0.01 -0.00 3 6 -0.01 0.00 -0.00 0.03 -0.00 0.00 -0.02 0.00 -0.00 4 6 0.02 0.00 0.00 -0.04 -0.02 -0.01 0.01 0.00 0.00 5 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 6 6 -0.02 0.01 -0.01 0.05 -0.02 0.01 0.01 -0.01 0.00 7 6 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 0.02 0.01 0.00 8 1 0.05 0.02 0.02 -0.06 -0.02 -0.01 -0.12 -0.07 -0.01 9 1 0.09 -0.05 0.03 -0.13 0.08 -0.04 -0.06 0.03 -0.02 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.03 -0.01 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.08 -0.13 0.03 12 1 -0.00 0.03 -0.00 0.01 -0.05 0.01 -0.06 0.47 -0.08 13 1 -0.02 0.02 0.00 0.04 -0.04 -0.01 -0.38 0.44 0.11 14 1 -0.01 0.02 -0.02 0.03 -0.03 0.03 -0.29 0.37 -0.36 15 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 16 1 -0.06 -0.05 -0.00 0.14 0.09 0.02 0.04 0.01 0.00 17 1 -0.02 0.01 0.01 0.05 -0.02 0.01 0.06 -0.04 0.02 18 6 -0.13 -0.04 -0.02 0.01 -0.09 -0.12 0.00 -0.01 -0.01 19 6 0.04 -0.02 -0.00 0.01 -0.03 0.03 -0.00 -0.00 0.00 20 1 -0.02 0.11 0.11 -0.01 0.16 0.02 -0.00 0.01 0.00 21 1 -0.11 -0.02 0.09 0.03 -0.04 -0.01 0.01 0.00 0.00 22 1 -0.07 0.12 -0.04 -0.02 0.14 0.05 0.01 0.01 0.01 23 6 0.01 0.04 -0.01 -0.01 0.03 0.02 -0.00 0.00 0.00 24 1 0.07 -0.03 0.08 0.10 0.02 0.00 0.01 0.00 -0.00 25 1 0.07 -0.06 0.01 0.02 -0.11 0.01 0.01 -0.01 0.00 26 1 -0.07 -0.01 -0.02 0.05 -0.04 -0.12 0.01 0.00 -0.01 27 1 0.63 0.26 -0.03 -0.08 0.34 0.69 -0.02 0.01 0.05 28 1 -0.40 -0.00 0.29 0.25 -0.01 -0.22 0.06 0.00 -0.03 29 1 -0.30 -0.09 0.20 -0.28 -0.00 0.13 -0.03 0.01 0.00 52 53 54 A A A Frequencies -- 1403.7610 1423.4650 1446.1483 Red. masses -- 1.2455 1.2296 2.6063 Frc consts -- 1.4460 1.4679 3.2115 IR Inten -- 5.8016 6.2367 23.1071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.01 0.04 -0.02 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.15 0.02 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.16 0.02 0.03 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.13 0.04 -0.03 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.14 0.02 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 0.04 0.02 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.16 0.02 -0.03 8 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.32 0.32 0.01 9 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.21 0.26 -0.08 10 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.01 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 12 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 13 1 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.05 0.06 0.02 14 1 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.03 0.05 -0.05 15 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 0.00 16 1 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.22 0.27 0.00 17 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.38 0.33 -0.12 18 6 0.02 0.02 0.02 0.00 0.01 0.01 -0.00 0.01 0.01 19 6 -0.01 -0.07 -0.06 -0.00 -0.08 -0.07 0.00 -0.00 0.00 20 1 -0.14 0.28 0.21 -0.14 0.31 0.22 0.01 0.01 -0.03 21 1 0.10 0.18 0.32 0.07 0.19 0.37 0.01 0.01 0.01 22 1 0.14 0.32 0.13 0.12 0.38 0.12 -0.02 -0.01 -0.02 23 6 -0.10 -0.02 -0.03 0.09 0.01 0.02 -0.00 -0.01 -0.00 24 1 0.41 -0.09 -0.00 -0.37 0.07 -0.01 0.04 -0.00 -0.01 25 1 0.32 0.07 0.27 -0.30 0.00 -0.24 0.00 0.05 0.01 26 1 0.37 0.23 0.06 -0.35 -0.19 0.01 -0.01 0.01 0.03 27 1 -0.04 -0.05 -0.06 -0.02 -0.01 -0.02 0.03 -0.01 -0.05 28 1 0.01 0.01 0.01 0.07 0.02 0.00 -0.26 0.01 0.11 29 1 0.06 -0.00 -0.03 0.09 -0.01 -0.02 0.20 -0.06 0.04 55 56 57 A A A Frequencies -- 1470.6317 1480.1032 1485.2112 Red. masses -- 1.0584 1.0472 1.0768 Frc consts -- 1.3487 1.3516 1.3995 IR Inten -- 12.4757 10.5952 0.8782 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 -0.00 0.05 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -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 -0.01 -0.01 -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 0.01 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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 9 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 10 6 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 11 6 0.05 0.02 0.01 0.01 -0.01 -0.05 0.00 -0.00 -0.00 12 1 -0.06 0.44 -0.07 -0.14 0.10 0.71 -0.00 -0.00 0.00 13 1 -0.28 -0.43 -0.36 0.46 -0.03 0.16 0.00 0.00 0.00 14 1 -0.43 -0.32 0.34 -0.48 0.05 -0.04 -0.00 0.00 -0.00 15 8 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 17 1 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.23 0.01 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.32 0.06 -0.13 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.13 -0.22 0.06 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.03 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.19 0.21 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.18 0.10 -0.13 26 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.17 0.34 27 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 28 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.19 -0.28 -0.33 29 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.22 0.31 -0.27 58 59 60 A A A Frequencies -- 1490.4966 1497.6471 1505.0001 Red. masses -- 1.0464 1.0727 1.0516 Frc consts -- 1.3697 1.4176 1.4034 IR Inten -- 1.6681 2.9632 4.4344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.03 0.00 -0.04 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 9 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 10 6 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 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 18 6 0.01 0.01 -0.00 -0.02 -0.02 -0.01 0.03 -0.02 -0.01 19 6 0.00 -0.02 0.03 -0.03 0.01 0.01 0.03 -0.00 0.01 20 1 0.09 0.21 -0.38 -0.06 0.22 0.03 0.11 -0.18 -0.21 21 1 0.15 0.12 0.17 0.35 0.03 -0.21 -0.31 -0.00 0.25 22 1 -0.31 -0.01 -0.20 0.17 -0.29 0.08 -0.31 0.27 -0.16 23 6 0.00 0.03 -0.03 0.01 -0.02 -0.01 0.00 -0.03 -0.02 24 1 -0.13 -0.27 0.39 0.21 0.01 -0.06 0.31 -0.05 -0.02 25 1 -0.09 -0.37 -0.15 -0.09 0.33 -0.01 -0.17 0.45 -0.05 26 1 0.20 0.19 0.13 -0.20 0.03 0.22 -0.26 0.10 0.37 27 1 -0.05 -0.03 -0.02 0.03 0.04 0.06 -0.02 -0.01 0.05 28 1 0.08 0.12 0.15 0.18 0.26 0.31 0.04 -0.01 -0.03 29 1 0.09 -0.13 0.12 0.15 -0.30 0.29 -0.03 0.00 0.01 61 62 63 A A A Frequencies -- 1511.2045 1541.2089 1600.7390 Red. masses -- 1.0506 2.3646 5.9146 Frc consts -- 1.4136 3.3092 8.9293 IR Inten -- 13.1972 0.7295 12.1571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 -0.00 -0.00 -0.00 -0.04 0.01 2 6 0.01 -0.00 -0.00 0.14 0.02 0.03 -0.03 0.34 -0.05 3 6 -0.00 0.00 -0.00 -0.08 0.09 -0.03 0.11 -0.22 0.05 4 6 -0.00 -0.00 -0.00 -0.10 -0.09 -0.01 0.11 0.22 -0.01 5 6 0.00 -0.00 0.00 0.15 -0.01 0.03 -0.00 -0.32 0.05 6 6 -0.00 0.00 -0.00 -0.10 0.10 -0.03 -0.11 0.19 -0.05 7 6 -0.00 -0.00 0.00 -0.09 -0.11 -0.00 -0.06 -0.19 0.02 8 1 0.02 0.01 -0.00 0.43 0.19 0.05 0.24 -0.02 0.05 9 1 0.01 -0.00 0.00 0.41 -0.17 0.10 0.28 -0.02 0.06 10 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 -0.05 -0.04 -0.00 11 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.01 13 1 -0.00 0.00 -0.00 -0.03 0.00 -0.01 0.02 0.05 0.04 14 1 -0.00 0.00 -0.00 -0.04 0.00 -0.00 0.03 0.04 -0.04 15 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.00 16 1 0.01 0.01 0.00 0.44 0.21 0.05 -0.39 -0.06 -0.07 17 1 0.01 -0.00 0.00 0.40 -0.16 0.10 -0.37 0.03 -0.07 18 6 0.01 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 19 6 0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.07 -0.33 0.41 0.01 0.01 -0.03 0.00 0.01 -0.02 21 1 -0.30 -0.17 -0.15 -0.00 0.01 0.01 0.00 0.01 0.01 22 1 0.29 0.13 0.20 -0.03 -0.00 -0.02 -0.01 0.00 -0.01 23 6 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 -0.01 -0.26 0.34 0.00 0.01 -0.02 0.02 0.00 -0.01 25 1 -0.16 -0.16 -0.16 0.01 0.01 0.01 -0.01 0.03 -0.00 26 1 0.09 0.21 0.26 -0.01 -0.01 -0.01 -0.02 -0.00 0.02 27 1 -0.06 0.04 0.05 0.01 -0.00 -0.00 0.00 -0.00 0.00 28 1 0.03 0.07 0.10 -0.03 -0.02 -0.04 0.25 0.05 0.00 29 1 0.06 -0.08 0.08 -0.06 0.03 -0.03 -0.17 -0.00 0.02 64 65 66 A A A Frequencies -- 1642.6906 1735.3084 2997.5735 Red. masses -- 5.5542 10.5009 1.0815 Frc consts -- 8.8304 18.6307 5.7256 IR Inten -- 89.9873 223.0126 3.7671 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 2 6 -0.20 -0.02 -0.04 -0.03 0.03 -0.01 0.00 0.00 0.00 3 6 0.27 -0.06 0.06 0.06 -0.03 0.02 0.00 0.00 -0.00 4 6 -0.27 -0.09 -0.04 -0.06 0.01 -0.01 -0.00 0.00 -0.00 5 6 0.17 0.04 0.03 0.03 -0.11 0.02 -0.00 0.00 -0.00 6 6 -0.27 0.04 -0.06 -0.06 0.07 -0.02 0.00 -0.00 0.00 7 6 0.29 0.09 0.04 0.03 -0.02 0.01 -0.00 -0.00 0.00 8 1 -0.31 -0.27 -0.02 0.04 -0.01 0.01 -0.00 0.00 -0.00 9 1 0.23 -0.25 0.08 0.13 -0.02 0.03 -0.00 0.00 0.00 10 6 -0.04 -0.06 0.00 0.32 0.65 -0.03 0.00 0.00 0.00 11 6 0.00 0.01 -0.00 -0.01 -0.04 0.00 -0.00 0.00 0.00 12 1 0.01 -0.04 0.01 -0.06 0.29 -0.05 0.00 0.00 0.00 13 1 -0.01 0.02 0.00 0.01 -0.20 -0.08 -0.00 0.00 -0.00 14 1 -0.01 0.02 -0.01 -0.03 -0.17 0.13 -0.00 0.00 0.00 15 8 0.02 0.03 -0.00 -0.22 -0.42 0.02 -0.00 -0.00 -0.00 16 1 0.29 0.24 0.02 0.05 0.08 -0.00 -0.00 0.00 -0.00 17 1 -0.28 0.25 -0.09 -0.07 0.04 -0.02 -0.01 -0.01 0.00 18 6 0.01 0.00 -0.01 0.00 -0.00 0.00 0.03 -0.06 0.04 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 20 1 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 21 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.15 0.08 22 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 24 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 25 1 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 0.03 26 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.10 0.06 27 1 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.31 0.77 -0.44 28 1 -0.00 -0.02 -0.01 0.02 0.01 0.00 0.07 -0.19 0.10 29 1 0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.02 0.01 67 68 69 A A A Frequencies -- 3012.2351 3013.9627 3020.1548 Red. masses -- 1.0495 1.0409 1.0436 Frc consts -- 5.6106 5.5711 5.6083 IR Inten -- 7.3605 42.3333 43.9853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.05 -0.01 0.00 -0.03 0.01 0.01 0.03 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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 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 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 19 6 0.00 -0.00 0.00 0.01 -0.04 -0.01 0.01 -0.03 -0.01 20 1 0.01 0.00 0.00 0.29 0.03 0.08 0.29 0.04 0.09 21 1 -0.01 0.03 -0.02 -0.18 0.46 -0.24 -0.16 0.41 -0.22 22 1 -0.00 -0.00 0.00 -0.20 -0.07 0.30 -0.20 -0.06 0.29 23 6 0.03 -0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.01 24 1 -0.02 -0.28 -0.21 0.02 0.23 0.17 -0.02 -0.25 -0.18 25 1 -0.17 -0.05 0.25 0.15 0.04 -0.23 -0.16 -0.04 0.24 26 1 -0.15 0.36 -0.22 0.13 -0.30 0.18 -0.12 0.27 -0.16 27 1 0.03 -0.07 0.04 0.00 -0.01 0.00 -0.06 0.14 -0.08 28 1 0.14 -0.42 0.22 0.08 -0.25 0.13 -0.07 0.22 -0.11 29 1 0.11 0.44 0.35 0.06 0.24 0.19 -0.07 -0.29 -0.23 70 71 72 A A A Frequencies -- 3032.6614 3049.9101 3070.5332 Red. masses -- 1.0374 1.1032 1.0998 Frc consts -- 5.6215 6.0462 6.1092 IR Inten -- 3.0750 14.8097 9.5578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 -0.09 -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 0.01 -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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.01 0.05 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.37 0.10 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.24 -0.27 0.54 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.04 -0.42 -0.49 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.05 20 1 -0.00 -0.00 -0.00 0.05 0.01 0.01 0.17 0.03 0.04 21 1 0.00 -0.00 0.00 0.01 -0.04 0.02 0.14 -0.34 0.17 22 1 0.00 0.00 -0.00 -0.05 -0.01 0.06 -0.28 -0.07 0.40 23 6 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.06 0.03 24 1 0.00 0.00 0.00 -0.01 -0.10 -0.07 0.03 0.29 0.23 25 1 0.00 0.00 -0.00 -0.02 0.00 0.03 0.20 0.04 -0.28 26 1 0.00 -0.00 0.00 0.03 -0.08 0.05 -0.20 0.43 -0.27 27 1 0.00 -0.00 0.00 -0.04 0.11 -0.07 -0.01 0.02 -0.02 28 1 0.00 -0.00 0.00 -0.21 0.61 -0.34 -0.01 0.03 -0.01 29 1 0.00 0.00 0.00 0.13 0.48 0.40 0.01 0.02 0.02 73 74 75 A A A Frequencies -- 3076.9197 3082.1387 3087.6211 Red. masses -- 1.0996 1.1013 1.0991 Frc consts -- 6.1338 6.1639 6.1737 IR Inten -- 54.7099 41.2104 7.3862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.01 0.01 -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 6 -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 0.02 -0.01 -0.09 12 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.26 -0.32 0.57 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.47 0.52 15 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 0.03 -0.05 -0.01 0.01 -0.02 0.00 0.00 -0.00 20 1 0.15 0.03 0.03 0.10 0.02 0.03 -0.00 -0.00 -0.00 21 1 0.15 -0.37 0.18 0.05 -0.12 0.06 0.00 -0.00 0.00 22 1 -0.29 -0.08 0.41 -0.08 -0.02 0.12 -0.00 -0.00 0.00 23 6 -0.01 0.06 0.00 0.03 -0.02 -0.08 0.00 -0.00 -0.00 24 1 -0.04 -0.39 -0.30 0.05 0.44 0.31 0.00 0.00 0.00 25 1 -0.04 0.00 0.05 -0.45 -0.12 0.63 -0.00 -0.00 0.00 26 1 0.16 -0.34 0.22 0.06 -0.12 0.05 0.00 -0.00 0.00 27 1 0.07 -0.17 0.09 0.02 -0.05 0.03 0.00 -0.00 0.00 28 1 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 -0.00 0.00 29 1 -0.02 -0.07 -0.06 0.00 0.02 0.01 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3092.7309 3139.2196 3155.7286 Red. masses -- 1.1006 1.1011 1.0885 Frc consts -- 6.2026 6.3933 6.3865 IR Inten -- 34.6412 13.4231 10.8792 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 -0.04 -0.07 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -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 0.04 -0.01 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 10 6 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 -0.08 -0.04 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.89 0.22 0.14 -0.02 -0.01 -0.00 13 1 -0.00 -0.00 0.00 0.09 0.11 -0.22 -0.00 -0.01 0.01 14 1 0.00 0.00 0.00 0.01 0.17 0.20 -0.00 -0.01 -0.01 15 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 0.00 0.02 -0.03 0.01 0.12 -0.23 0.06 17 1 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.46 0.84 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.09 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 0.82 0.12 0.25 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.04 -0.15 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.24 0.08 -0.38 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.03 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 28 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 79 80 81 A A A Frequencies -- 3160.5467 3187.2239 3194.7270 Red. masses -- 1.0891 1.0915 1.0920 Frc consts -- 6.4099 6.5329 6.5665 IR Inten -- 11.8431 8.2232 2.7844 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 -0.01 -0.02 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.04 -0.07 0.02 -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 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.04 -0.07 0.00 7 6 0.04 -0.07 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.00 8 1 -0.47 0.82 -0.22 0.01 -0.02 0.00 -0.10 0.17 -0.05 9 1 -0.10 -0.18 0.01 0.03 0.05 -0.00 0.48 0.84 -0.03 10 6 -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 0.02 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.02 -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 1 -0.02 0.04 -0.01 -0.46 0.82 -0.20 0.02 -0.04 0.01 17 1 -0.02 -0.03 0.00 0.13 0.23 -0.01 -0.01 -0.03 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 1 -0.00 0.01 -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 6 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 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 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 176.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 800.707809 5406.786074 5717.179858 X 0.999914 -0.013135 -0.000378 Y 0.013133 0.999899 -0.005371 Z 0.000448 0.005365 0.999986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10817 0.01602 0.01515 Rotational constants (GHZ): 2.25393 0.33379 0.31567 Zero-point vibrational energy 654661.6 (Joules/Mol) 156.46787 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.58 73.66 83.96 97.78 206.14 (Kelvin) 214.14 276.96 325.00 355.20 395.65 406.83 501.32 541.49 575.46 600.82 612.82 679.02 739.02 851.06 874.86 939.79 1006.76 1082.27 1157.23 1202.98 1224.85 1253.22 1286.38 1342.68 1367.30 1378.90 1391.78 1401.45 1438.78 1492.17 1508.09 1569.01 1580.39 1628.47 1649.38 1709.79 1735.37 1762.07 1791.67 1838.26 1893.68 1920.01 1936.35 1968.61 1972.93 1995.54 2019.70 2048.05 2080.68 2115.91 2129.54 2136.89 2144.49 2154.78 2165.36 2174.29 2217.46 2303.11 2363.47 2496.72 4312.84 4333.93 4336.42 4345.33 4363.32 4388.14 4417.81 4427.00 4434.51 4442.40 4449.75 4516.64 4540.39 4547.32 4585.70 4596.50 Zero-point correction= 0.249347 (Hartree/Particle) Thermal correction to Energy= 0.262912 Thermal correction to Enthalpy= 0.263856 Thermal correction to Gibbs Free Energy= 0.208290 Sum of electronic and zero-point Energies= -542.067116 Sum of electronic and thermal Energies= -542.053552 Sum of electronic and thermal Enthalpies= -542.052608 Sum of electronic and thermal Free Energies= -542.108174 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.980 50.835 116.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.582 Vibrational 163.202 44.873 43.962 Vibration 1 0.594 1.983 5.555 Vibration 2 0.595 1.977 4.771 Vibration 3 0.596 1.974 4.512 Vibration 4 0.598 1.969 4.212 Vibration 5 0.616 1.910 2.760 Vibration 6 0.618 1.904 2.687 Vibration 7 0.634 1.850 2.204 Vibration 8 0.650 1.802 1.911 Vibration 9 0.661 1.768 1.753 Vibration 10 0.677 1.720 1.565 Vibration 11 0.682 1.706 1.517 Vibration 12 0.726 1.578 1.173 Vibration 13 0.747 1.520 1.054 Vibration 14 0.766 1.470 0.963 Vibration 15 0.781 1.432 0.900 Vibration 16 0.788 1.414 0.872 Vibration 17 0.829 1.312 0.732 Vibration 18 0.869 1.220 0.625 Vibration 19 0.949 1.050 0.464 Vibration 20 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.156130D-95 -95.806514 -220.602652 Total V=0 0.767778D+19 18.885236 43.484862 Vib (Bot) 0.954278-110 -110.020325 -253.331160 Vib (Bot) 1 0.600681D+01 0.778644 1.792893 Vib (Bot) 2 0.403744D+01 0.606106 1.395611 Vib (Bot) 3 0.353944D+01 0.548934 1.263967 Vib (Bot) 4 0.303549D+01 0.482228 1.110372 Vib (Bot) 5 0.141794D+01 0.151656 0.349202 Vib (Bot) 6 0.136281D+01 0.134436 0.309550 Vib (Bot) 7 0.103876D+01 0.016517 0.038032 Vib (Bot) 8 0.873481D+00 -0.058747 -0.135269 Vib (Bot) 9 0.791729D+00 -0.101424 -0.233536 Vib (Bot) 10 0.700985D+00 -0.154292 -0.355269 Vib (Bot) 11 0.678955D+00 -0.168159 -0.387201 Vib (Bot) 12 0.530043D+00 -0.275689 -0.634798 Vib (Bot) 13 0.481631D+00 -0.317286 -0.730578 Vib (Bot) 14 0.445640D+00 -0.351016 -0.808244 Vib (Bot) 15 0.421250D+00 -0.375460 -0.864530 Vib (Bot) 16 0.410370D+00 -0.386824 -0.890696 Vib (Bot) 17 0.356816D+00 -0.447556 -1.030535 Vib (Bot) 18 0.316080D+00 -0.500203 -1.151761 Vib (Bot) 19 0.254634D+00 -0.594083 -1.367926 Vib (Bot) 20 0.243530D+00 -0.613448 -1.412515 Vib (V=0) 0.469273D+05 4.671425 10.756354 Vib (V=0) 1 0.652758D+01 0.814752 1.876036 Vib (V=0) 2 0.456828D+01 0.659753 1.519138 Vib (V=0) 3 0.407458D+01 0.610083 1.404767 Vib (V=0) 4 0.357639D+01 0.553445 1.274354 Vib (V=0) 5 0.200351D+01 0.301791 0.694900 Vib (V=0) 6 0.195164D+01 0.290399 0.668669 Vib (V=0) 7 0.165284D+01 0.218230 0.502493 Vib (V=0) 8 0.150646D+01 0.177959 0.409765 Vib (V=0) 9 0.143639D+01 0.157274 0.362136 Vib (V=0) 10 0.136103D+01 0.133869 0.308245 Vib (V=0) 11 0.134320D+01 0.128139 0.295052 Vib (V=0) 12 0.122866D+01 0.089432 0.205924 Vib (V=0) 13 0.119424D+01 0.077091 0.177509 Vib (V=0) 14 0.116977D+01 0.068101 0.156809 Vib (V=0) 15 0.115380D+01 0.062130 0.143059 Vib (V=0) 16 0.114684D+01 0.059503 0.137011 Vib (V=0) 17 0.111426D+01 0.046987 0.108192 Vib (V=0) 18 0.109153D+01 0.038035 0.087579 Vib (V=0) 19 0.106110D+01 0.025758 0.059311 Vib (V=0) 20 0.105615D+01 0.023727 0.054634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918686D+08 7.963167 18.335870 Rotational 0.178091D+07 6.250643 14.392638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007253 0.000005683 0.000004611 2 6 -0.000057583 -0.000000776 -0.000002993 3 6 0.000027818 0.000001058 0.000044805 4 6 0.000004582 0.000000407 -0.000034151 5 6 -0.000003829 0.000000266 0.000023136 6 6 -0.000000603 -0.000000288 0.000018442 7 6 0.000029211 -0.000001087 -0.000040736 8 1 -0.000002888 0.000001079 0.000005327 9 1 0.000003992 0.000000718 0.000004076 10 6 0.000003645 -0.000003115 -0.000030145 11 6 -0.000001317 -0.000001564 0.000007453 12 1 -0.000000693 0.000000461 -0.000002296 13 1 0.000001739 -0.000000022 -0.000003585 14 1 0.000002512 0.000000935 -0.000002315 15 8 -0.000017781 0.000002252 0.000013199 16 1 0.000005755 -0.000000115 -0.000000621 17 1 -0.000002109 -0.000000056 -0.000003362 18 6 -0.000001323 -0.000005074 -0.000000073 19 6 0.000000753 0.000000809 -0.000000282 20 1 -0.000000607 -0.000000133 -0.000000231 21 1 -0.000000398 0.000000234 0.000000051 22 1 -0.000000285 0.000000248 -0.000000115 23 6 -0.000000128 0.000000390 -0.000000600 24 1 0.000000177 -0.000000469 0.000000027 25 1 -0.000000164 -0.000000228 0.000000140 26 1 0.000000144 0.000000032 0.000000050 27 1 -0.000000139 0.000000370 0.000000871 28 1 0.000000566 0.000000812 -0.000000345 29 1 0.000001700 -0.000002828 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057583 RMS 0.000011982 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029335 RMS 0.000005659 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 --- 0.00128 0.00175 0.00214 0.00296 0.00338 Eigenvalues --- 0.00405 0.01478 0.01639 0.01747 0.02081 Eigenvalues --- 0.02152 0.02334 0.02515 0.02730 0.02778 Eigenvalues --- 0.03508 0.03521 0.04039 0.04219 0.04377 Eigenvalues --- 0.04510 0.04572 0.04599 0.04653 0.04753 Eigenvalues --- 0.05503 0.05545 0.07910 0.11179 0.11302 Eigenvalues --- 0.11580 0.11881 0.11938 0.12016 0.12286 Eigenvalues --- 0.12710 0.12741 0.13051 0.13056 0.13153 Eigenvalues --- 0.14213 0.14824 0.17570 0.17782 0.18074 Eigenvalues --- 0.19200 0.19283 0.19511 0.19937 0.20280 Eigenvalues --- 0.21438 0.25097 0.26152 0.27651 0.28413 Eigenvalues --- 0.29109 0.30241 0.31836 0.32344 0.32447 Eigenvalues --- 0.32697 0.32859 0.32987 0.33045 0.33229 Eigenvalues --- 0.33275 0.33375 0.33992 0.34176 0.34272 Eigenvalues --- 0.34871 0.35185 0.35455 0.36302 0.36591 Eigenvalues --- 0.41061 0.41448 0.44990 0.45613 0.50141 Eigenvalues --- 0.80537 Angle between quadratic step and forces= 78.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040941 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85220 -0.00000 0.00000 -0.00002 -0.00002 2.85217 R2 2.92428 0.00000 0.00000 0.00003 0.00003 2.92431 R3 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 R4 2.06913 -0.00000 0.00000 -0.00001 -0.00001 2.06912 R5 2.64099 0.00003 0.00000 0.00011 0.00011 2.64110 R6 2.64322 -0.00003 0.00000 -0.00011 -0.00011 2.64312 R7 2.62309 -0.00003 0.00000 -0.00009 -0.00009 2.62300 R8 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R9 2.64297 0.00001 0.00000 0.00006 0.00006 2.64303 R10 2.04582 0.00000 0.00000 0.00001 0.00001 2.04583 R11 2.64223 -0.00001 0.00000 -0.00003 -0.00003 2.64220 R12 2.82707 -0.00002 0.00000 -0.00007 -0.00007 2.82700 R13 2.61883 0.00002 0.00000 0.00007 0.00007 2.61891 R14 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R15 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 R16 2.86599 0.00000 0.00000 0.00001 0.00001 2.86600 R17 2.29898 0.00002 0.00000 0.00003 0.00003 2.29901 R18 2.05565 -0.00000 0.00000 -0.00001 -0.00001 2.05564 R19 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R20 2.06565 0.00000 0.00000 0.00001 0.00001 2.06567 R21 2.89426 -0.00000 0.00000 -0.00001 -0.00001 2.89425 R22 2.89552 0.00000 0.00000 0.00000 0.00000 2.89552 R23 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R24 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R25 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R26 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 A1 2.00263 -0.00000 0.00000 -0.00002 -0.00002 2.00261 A2 1.91053 0.00000 0.00000 0.00003 0.00003 1.91056 A3 1.90004 0.00000 0.00000 0.00001 0.00001 1.90005 A4 1.89720 0.00000 0.00000 -0.00000 -0.00000 1.89720 A5 1.88907 -0.00000 0.00000 -0.00003 -0.00003 1.88904 A6 1.85898 0.00000 0.00000 0.00002 0.00002 1.85900 A7 2.10459 -0.00001 0.00000 -0.00009 -0.00009 2.10450 A8 2.12003 0.00001 0.00000 0.00009 0.00009 2.12013 A9 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 A10 2.11415 0.00000 0.00000 0.00003 0.00003 2.11418 A11 2.08601 -0.00001 0.00000 -0.00008 -0.00008 2.08593 A12 2.08300 0.00000 0.00000 0.00005 0.00005 2.08305 A13 2.10542 -0.00000 0.00000 -0.00002 -0.00002 2.10540 A14 2.07688 -0.00000 0.00000 -0.00001 -0.00001 2.07687 A15 2.10088 0.00000 0.00000 0.00002 0.00002 2.10090 A16 2.06713 -0.00000 0.00000 -0.00001 -0.00001 2.06711 A17 2.14309 0.00001 0.00000 0.00004 0.00004 2.14314 A18 2.07296 -0.00001 0.00000 -0.00003 -0.00003 2.07293 A19 2.10587 0.00000 0.00000 0.00002 0.00002 2.10589 A20 2.06595 -0.00001 0.00000 -0.00005 -0.00005 2.06590 A21 2.11136 0.00001 0.00000 0.00003 0.00003 2.11139 A22 2.11524 -0.00000 0.00000 -0.00002 -0.00002 2.11523 A23 2.08232 0.00001 0.00000 0.00008 0.00008 2.08240 A24 2.08562 -0.00000 0.00000 -0.00006 -0.00006 2.08555 A25 2.07620 -0.00001 0.00000 -0.00003 -0.00003 2.07617 A26 2.10747 0.00001 0.00000 0.00004 0.00004 2.10750 A27 2.09952 0.00000 0.00000 -0.00001 -0.00001 2.09951 A28 1.89704 -0.00000 0.00000 0.00002 0.00002 1.89706 A29 1.93661 -0.00000 0.00000 0.00001 0.00001 1.93662 A30 1.93643 -0.00000 0.00000 -0.00004 -0.00004 1.93639 A31 1.90942 0.00000 0.00000 0.00005 0.00005 1.90946 A32 1.90937 0.00000 0.00000 -0.00000 -0.00000 1.90937 A33 1.87474 -0.00000 0.00000 -0.00003 -0.00003 1.87470 A34 1.95755 0.00000 0.00000 0.00004 0.00004 1.95759 A35 1.92252 -0.00000 0.00000 -0.00002 -0.00002 1.92250 A36 1.87499 -0.00000 0.00000 -0.00003 -0.00003 1.87496 A37 1.93728 -0.00000 0.00000 -0.00001 -0.00001 1.93727 A38 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A39 1.88436 0.00000 0.00000 0.00001 0.00001 1.88437 A40 1.95244 0.00000 0.00000 0.00001 0.00001 1.95245 A41 1.93413 0.00000 0.00000 0.00001 0.00001 1.93414 A42 1.93345 -0.00000 0.00000 -0.00001 -0.00001 1.93343 A43 1.88207 -0.00000 0.00000 0.00000 0.00000 1.88208 A44 1.88143 -0.00000 0.00000 -0.00001 -0.00001 1.88142 A45 1.87751 0.00000 0.00000 -0.00000 -0.00000 1.87751 A46 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A47 1.93853 -0.00000 0.00000 -0.00000 -0.00000 1.93853 A48 1.93603 -0.00000 0.00000 -0.00000 -0.00000 1.93602 A49 1.88253 -0.00000 0.00000 -0.00000 -0.00000 1.88253 A50 1.88009 0.00000 0.00000 0.00000 0.00000 1.88009 A51 1.87751 0.00000 0.00000 0.00000 0.00000 1.87751 D1 1.30728 0.00000 0.00000 0.00064 0.00064 1.30792 D2 -1.82784 0.00000 0.00000 0.00069 0.00069 -1.82715 D3 -2.83785 0.00000 0.00000 0.00065 0.00065 -2.83720 D4 0.31022 0.00000 0.00000 0.00070 0.00070 0.31092 D5 -0.81222 0.00000 0.00000 0.00069 0.00069 -0.81152 D6 2.33585 0.00000 0.00000 0.00074 0.00074 2.33660 D7 1.11118 0.00000 0.00000 0.00001 0.00001 1.11119 D8 -3.00488 -0.00000 0.00000 0.00002 0.00002 -3.00487 D9 -0.95656 -0.00000 0.00000 0.00001 0.00001 -0.95655 D10 -1.03406 0.00000 0.00000 -0.00001 -0.00001 -1.03407 D11 1.13306 -0.00000 0.00000 -0.00001 -0.00001 1.13305 D12 -3.10180 -0.00000 0.00000 -0.00002 -0.00002 -3.10182 D13 -3.04653 0.00000 0.00000 -0.00002 -0.00002 -3.04654 D14 -0.87941 -0.00000 0.00000 -0.00001 -0.00001 -0.87942 D15 1.16892 -0.00000 0.00000 -0.00003 -0.00003 1.16890 D16 -3.12968 0.00000 0.00000 0.00008 0.00008 -3.12960 D17 0.01910 0.00000 0.00000 0.00007 0.00007 0.01917 D18 0.00566 0.00000 0.00000 0.00003 0.00003 0.00569 D19 -3.12875 0.00000 0.00000 0.00003 0.00003 -3.12873 D20 3.12977 -0.00000 0.00000 -0.00006 -0.00006 3.12971 D21 -0.01532 -0.00000 0.00000 -0.00008 -0.00008 -0.01541 D22 -0.00551 -0.00000 0.00000 -0.00001 -0.00001 -0.00552 D23 3.13259 -0.00000 0.00000 -0.00004 -0.00004 3.13255 D24 -0.00179 -0.00000 0.00000 -0.00002 -0.00002 -0.00181 D25 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D26 3.13264 -0.00000 0.00000 -0.00002 -0.00002 3.13262 D27 -0.00342 -0.00000 0.00000 0.00000 0.00000 -0.00342 D28 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D29 -3.13998 -0.00000 0.00000 0.00002 0.00002 -3.13996 D30 3.13362 -0.00000 0.00000 -0.00002 -0.00002 3.13360 D31 -0.00399 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D32 0.00252 0.00000 0.00000 0.00002 0.00002 0.00254 D33 -3.13673 0.00000 0.00000 0.00003 0.00003 -3.13670 D34 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14029 D35 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D36 -0.00028 -0.00000 0.00000 -0.00022 -0.00022 -0.00051 D37 -3.14143 -0.00000 0.00000 -0.00026 -0.00026 3.14150 D38 -3.13789 -0.00000 0.00000 -0.00020 -0.00020 -3.13809 D39 0.00415 -0.00000 0.00000 -0.00023 -0.00023 0.00392 D40 0.00147 -0.00000 0.00000 -0.00001 -0.00001 0.00146 D41 -3.13662 0.00000 0.00000 0.00001 0.00001 -3.13660 D42 3.14066 -0.00000 0.00000 -0.00002 -0.00002 3.14064 D43 0.00257 0.00000 0.00000 0.00001 0.00001 0.00257 D44 -3.14069 -0.00000 0.00000 0.00028 0.00028 -3.14041 D45 -1.04036 0.00000 0.00000 0.00036 0.00036 -1.04000 D46 1.04233 -0.00000 0.00000 0.00030 0.00030 1.04263 D47 0.00046 0.00000 0.00000 0.00032 0.00032 0.00078 D48 2.10079 0.00000 0.00000 0.00040 0.00040 2.10119 D49 -2.09971 -0.00000 0.00000 0.00033 0.00033 -2.09937 D50 -1.01470 -0.00000 0.00000 -0.00005 -0.00005 -1.01475 D51 1.08623 -0.00000 0.00000 -0.00003 -0.00003 1.08620 D52 -3.11435 -0.00000 0.00000 -0.00004 -0.00004 -3.11439 D53 3.10959 0.00000 0.00000 -0.00004 -0.00004 3.10955 D54 -1.07265 0.00000 0.00000 -0.00003 -0.00003 -1.07268 D55 1.00995 0.00000 0.00000 -0.00004 -0.00004 1.00991 D56 1.04759 -0.00000 0.00000 -0.00006 -0.00006 1.04753 D57 -3.13466 -0.00000 0.00000 -0.00004 -0.00004 -3.13470 D58 -1.05205 -0.00000 0.00000 -0.00005 -0.00005 -1.05210 D59 1.00919 -0.00000 0.00000 -0.00002 -0.00002 1.00917 D60 3.10960 -0.00000 0.00000 -0.00002 -0.00002 3.10958 D61 -1.08642 -0.00000 0.00000 -0.00002 -0.00002 -1.08644 D62 -3.09521 0.00000 0.00000 0.00001 0.00001 -3.09520 D63 -0.99480 0.00000 0.00000 0.00001 0.00001 -0.99479 D64 1.09236 0.00000 0.00000 0.00001 0.00001 1.09237 D65 -1.03331 0.00000 0.00000 0.00001 0.00001 -1.03330 D66 1.06710 0.00000 0.00000 0.00001 0.00001 1.06711 D67 -3.12893 0.00000 0.00000 0.00001 0.00001 -3.12891 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.307155D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5475 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3976 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3881 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3986 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0826 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R12 R(5,10) 1.496 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3858 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0825 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0845 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5166 -DE/DX = 0.0 ! ! R17 R(10,15) 1.2166 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0931 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0931 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5316 -DE/DX = 0.0 ! ! R22 R(18,23) 1.5322 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0966 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0916 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0948 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0927 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0931 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0927 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,18) 114.7421 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.4653 -DE/DX = 0.0 ! ! A3 A(2,1,29) 108.8645 -DE/DX = 0.0 ! ! A4 A(18,1,28) 108.7014 -DE/DX = 0.0 ! ! A5 A(18,1,29) 108.2358 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.5117 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5844 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.469 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9457 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1321 -DE/DX = 0.0 ! ! A11 A(2,3,17) 119.5196 -DE/DX = 0.0 ! ! A12 A(4,3,17) 119.347 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6316 -DE/DX = 0.0 ! ! A14 A(3,4,16) 118.9962 -DE/DX = 0.0 ! ! A15 A(5,4,16) 120.3714 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.4376 -DE/DX = 0.0 ! ! A17 A(4,5,10) 122.7902 -DE/DX = 0.0 ! ! A18 A(6,5,10) 118.7718 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6574 -DE/DX = 0.0 ! ! A20 A(5,6,9) 118.3702 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.9722 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1946 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.308 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4971 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.9575 -DE/DX = 0.0 ! ! A26 A(5,10,15) 120.7489 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2936 -DE/DX = 0.0 ! ! A28 A(10,11,12) 108.6924 -DE/DX = 0.0 ! ! A29 A(10,11,13) 110.9596 -DE/DX = 0.0 ! ! A30 A(10,11,14) 110.9494 -DE/DX = 0.0 ! ! A31 A(12,11,13) 109.4015 -DE/DX = 0.0 ! ! A32 A(12,11,14) 109.399 -DE/DX = 0.0 ! ! A33 A(13,11,14) 107.4145 -DE/DX = 0.0 ! ! A34 A(1,18,19) 112.1593 -DE/DX = 0.0 ! ! A35 A(1,18,23) 110.1524 -DE/DX = 0.0 ! ! A36 A(1,18,27) 107.4289 -DE/DX = 0.0 ! ! A37 A(19,18,23) 110.9981 -DE/DX = 0.0 ! ! A38 A(19,18,27) 107.9557 -DE/DX = 0.0 ! ! A39 A(23,18,27) 107.9659 -DE/DX = 0.0 ! ! A40 A(18,19,20) 111.8663 -DE/DX = 0.0 ! ! A41 A(18,19,21) 110.8177 -DE/DX = 0.0 ! ! A42 A(18,19,22) 110.7783 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.8349 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.7979 -DE/DX = 0.0 ! ! A45 A(21,19,22) 107.5735 -DE/DX = 0.0 ! ! A46 A(18,23,24) 111.5177 -DE/DX = 0.0 ! ! A47 A(18,23,25) 111.0696 -DE/DX = 0.0 ! ! A48 A(18,23,26) 110.9261 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.861 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.7211 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.5733 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 74.9014 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -104.7273 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -162.5969 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 17.7744 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -46.5367 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 133.8345 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 63.6659 -DE/DX = 0.0 ! ! D8 D(2,1,18,23) -172.1672 -DE/DX = 0.0 ! ! D9 D(2,1,18,27) -54.8068 -DE/DX = 0.0 ! ! D10 D(28,1,18,19) -59.2474 -DE/DX = 0.0 ! ! D11 D(28,1,18,23) 64.9196 -DE/DX = 0.0 ! ! D12 D(28,1,18,27) -177.72 -DE/DX = 0.0 ! ! D13 D(29,1,18,19) -174.5532 -DE/DX = 0.0 ! ! D14 D(29,1,18,23) -50.3862 -DE/DX = 0.0 ! ! D15 D(29,1,18,27) 66.9742 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.3172 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 1.0941 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.3243 -DE/DX = 0.0 ! ! D19 D(7,2,3,17) -179.2644 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.3226 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.8778 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.3156 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.484 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.1025 -DE/DX = 0.0 ! ! D25 D(2,3,4,16) -179.7854 -DE/DX = 0.0 ! ! D26 D(17,3,4,5) 179.487 -DE/DX = 0.0 ! ! D27 D(17,3,4,16) -0.196 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1352 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.9074 -DE/DX = 0.0 ! ! D30 D(16,4,5,6) 179.5434 -DE/DX = 0.0 ! ! D31 D(16,4,5,10) -0.2288 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.1442 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.7214 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 179.9257 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) 0.0601 -DE/DX = 0.0 ! ! D36 D(4,5,10,11) -0.0162 -DE/DX = 0.0 ! ! D37 D(4,5,10,15) 180.0092 -DE/DX = 0.0 ! ! D38 D(6,5,10,11) -179.7877 -DE/DX = 0.0 ! ! D39 D(6,5,10,15) 0.2378 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.0844 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.7148 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) 179.9464 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.1472 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -179.9483 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -59.6082 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 59.7209 -DE/DX = 0.0 ! ! D47 D(15,10,11,12) 0.0264 -DE/DX = 0.0 ! ! D48 D(15,10,11,13) 120.3665 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) -120.3044 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -58.1383 -DE/DX = 0.0 ! ! D51 D(1,18,19,21) 62.2365 -DE/DX = 0.0 ! ! D52 D(1,18,19,22) -178.4391 -DE/DX = 0.0 ! ! D53 D(23,18,19,20) 178.1666 -DE/DX = 0.0 ! ! D54 D(23,18,19,21) -61.4586 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 57.8658 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 60.0225 -DE/DX = 0.0 ! ! D57 D(27,18,19,21) -179.6027 -DE/DX = 0.0 ! ! D58 D(27,18,19,22) -60.2783 -DE/DX = 0.0 ! ! D59 D(1,18,23,24) 57.8224 -DE/DX = 0.0 ! ! D60 D(1,18,23,25) 178.1671 -DE/DX = 0.0 ! ! D61 D(1,18,23,26) -62.2473 -DE/DX = 0.0 ! ! D62 D(19,18,23,24) -177.3424 -DE/DX = 0.0 ! ! D63 D(19,18,23,25) -56.9977 -DE/DX = 0.0 ! ! D64 D(19,18,23,26) 62.5879 -DE/DX = 0.0 ! ! D65 D(27,18,23,24) -59.2045 -DE/DX = 0.0 ! ! D66 D(27,18,23,25) 61.1402 -DE/DX = 0.0 ! ! D67 D(27,18,23,26) -179.2743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.146603D+01 0.372627D+01 0.124295D+02 x 0.959301D+00 0.243830D+01 0.813329D+01 y -0.482336D-01 -0.122598D+00 -0.408942D+00 z -0.110754D+01 -0.281509D+01 -0.939013D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.150039D+03 0.222335D+02 0.247381D+02 aniso 0.931562D+02 0.138043D+02 0.153594D+02 xx 0.139190D+03 0.206258D+02 0.229493D+02 yx 0.247472D+01 0.366716D+00 0.408026D+00 yy 0.103337D+03 0.153130D+02 0.170380D+02 zx -0.507904D+00 -0.752636D-01 -0.837420D-01 zy 0.899018D+01 0.133221D+01 0.148228D+01 zz 0.207591D+03 0.307618D+02 0.342271D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00207632 -0.00045216 0.02681004 6 1.90094654 0.09448850 -2.09929413 6 4.49201708 0.08190147 -1.58838051 6 6.25686906 0.19530791 -3.52565993 6 5.48051820 0.32151519 -6.04888056 6 2.89011850 0.32507939 -6.56962898 6 1.13738710 0.21184952 -4.62710650 1 -0.86313202 0.20786559 -5.07199940 1 2.29158457 0.41408303 -8.52379840 6 7.30250944 0.44300245 -8.20710037 6 10.11415994 0.43031855 -7.65181697 1 11.13768064 0.52956053 -9.43177407 1 10.64059712 2.03839885 -6.46698700 1 10.65971281 -1.28680754 -6.64148568 8 6.54935386 0.55136511 -10.37650436 1 8.24790133 0.17480297 -3.05582930 1 5.13801990 -0.03093105 0.35388623 6 -0.30515912 2.50328678 1.50610937 6 -1.33850316 4.63438577 -0.15742163 1 -0.12722576 4.99199222 -1.78836927 1 -3.22736482 4.16783390 -0.86109313 1 -1.48926541 6.39292035 0.91450194 6 -1.98640600 2.09074146 3.82714860 1 -1.21586558 0.63291076 5.07137563 1 -2.17281476 3.82843129 4.92709366 1 -3.88752500 1.49953611 3.26656697 1 1.57517617 3.06626230 2.17078808 1 -1.84398149 -0.55943776 -0.72194812 1 0.56643233 -1.47657804 1.36242563 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.146603D+01 0.372627D+01 0.124295D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.146603D+01 0.372627D+01 0.124295D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.150039D+03 0.222335D+02 0.247381D+02 aniso 0.931562D+02 0.138043D+02 0.153594D+02 xx 0.168160D+03 0.249187D+02 0.277258D+02 yx -0.584238D+01 -0.865751D+00 -0.963278D+00 yy 0.102925D+03 0.152520D+02 0.169701D+02 zx -0.340453D+02 -0.504499D+01 -0.561331D+01 zy 0.226591D+01 0.335773D+00 0.373598D+00 zz 0.179033D+03 0.265299D+02 0.295185D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\07-A ug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C12H16O 4′-isobutylacetophenone conformer 2\\0,1\C,0 .0101171773,-0.0002141759,-0.0100069828\C,0.0330432948,-0.0010840579,1 .4991374992\C,1.2467386076,0.0134928025,2.1918745966\C,1.2813077837,-0 .0012999947,3.5794460754\C,0.0961528099,-0.0291528243,4.3215462571\C,- 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TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 2 hours 38 minutes 12.8 seconds. Elapsed time: 0 days 2 hours 38 minutes 58.3 seconds. File lengths (MBytes): RWF= 460 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 7 12:16:42 2024.