Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513762/Gau-1576.inp" -scrdir="/scratch/webmo-13362/513762/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1577. 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 22-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------ t-t pseudoionone C13H20O ------------------------ 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 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 O 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 H 7 B17 6 A16 5 D15 0 C 6 B18 5 A17 4 D16 0 H 19 B19 6 A18 5 D17 0 H 19 B20 6 A19 5 D18 0 H 19 B21 6 A20 5 D19 0 H 5 B22 4 A21 3 D20 0 H 5 B23 4 A22 3 D21 0 H 4 B24 3 A23 2 D22 0 H 4 B25 3 A24 2 D23 0 H 3 B26 2 A25 1 D24 0 C 2 B27 1 A26 3 D25 0 H 28 B28 2 A27 1 D26 0 H 28 B29 2 A28 1 D27 0 H 28 B30 2 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.51152 B2 1.34501 B3 1.50896 B4 1.53526 B5 1.51785 B6 1.34691 B7 1.34476 B8 1.34571 B9 1.35884 B10 1.52124 B11 1.11446 B12 1.11466 B13 1.11451 B14 1.21062 B15 1.10362 B16 1.1002 B17 1.10281 B18 1.51229 B19 1.1108 B20 1.11313 B21 1.11374 B22 1.11495 B23 1.1155 B24 1.11592 B25 1.11368 B26 1.10331 B27 1.51017 B28 1.11132 B29 1.11309 B30 1.1136 B31 1.11385 B32 1.1137 B33 1.11353 A1 121.19687 A2 126.45567 A3 110.91336 A4 111.46484 A5 119.9338 A6 127.39617 A7 121.90392 A8 122.22028 A9 116.08235 A10 110.92517 A11 110.52054 A12 110.71104 A13 123.84401 A14 119.90216 A15 119.77951 A16 115.67569 A17 114.36011 A18 114.97066 A19 110.38478 A20 109.76873 A21 110.97156 A22 108.75283 A23 108.80056 A24 110.52749 A25 118.34537 A26 114.38663 A27 114.23954 A28 109.8758 A29 109.92961 A30 113.03802 A31 110.19455 A32 110.09323 D1 179.87197 D2 88.53186 D3 177.77563 D4 -93.80895 D5 -179.31327 D6 -179.61949 D7 -179.87956 D8 -179.55133 D9 176.90578 D10 -63.55059 D11 57.41647 D12 0.36497 D13 0.24899 D14 0.51059 D15 0.6574 D16 85.26423 D17 -173.22269 D18 -53.12015 D19 65.86046 D20 -59.83548 D21 56.12917 D22 -150.05189 D23 -34.62147 D24 -1.95629 D25 -179.73065 D26 174.54044 D27 -64.30489 D28 54.64948 D29 -1.88273 D30 118.43008 D31 -122.02534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5115 estimate D2E/DX2 ! ! R2 R(1,32) 1.1139 estimate D2E/DX2 ! ! R3 R(1,33) 1.1137 estimate D2E/DX2 ! ! R4 R(1,34) 1.1135 estimate D2E/DX2 ! ! R5 R(2,3) 1.345 estimate D2E/DX2 ! ! R6 R(2,28) 1.5102 estimate D2E/DX2 ! ! R7 R(3,4) 1.509 estimate D2E/DX2 ! ! R8 R(3,27) 1.1033 estimate D2E/DX2 ! ! R9 R(4,5) 1.5353 estimate D2E/DX2 ! ! R10 R(4,25) 1.1159 estimate D2E/DX2 ! ! R11 R(4,26) 1.1137 estimate D2E/DX2 ! ! R12 R(5,6) 1.5179 estimate D2E/DX2 ! ! R13 R(5,23) 1.1149 estimate D2E/DX2 ! ! R14 R(5,24) 1.1155 estimate D2E/DX2 ! ! R15 R(6,7) 1.3469 estimate D2E/DX2 ! ! R16 R(6,19) 1.5123 estimate D2E/DX2 ! ! R17 R(7,8) 1.3448 estimate D2E/DX2 ! ! R18 R(7,18) 1.1028 estimate D2E/DX2 ! ! R19 R(8,9) 1.3457 estimate D2E/DX2 ! ! R20 R(8,17) 1.1002 estimate D2E/DX2 ! ! R21 R(9,10) 1.3588 estimate D2E/DX2 ! ! R22 R(9,16) 1.1036 estimate D2E/DX2 ! ! R23 R(10,11) 1.5212 estimate D2E/DX2 ! ! R24 R(10,15) 1.2106 estimate D2E/DX2 ! ! R25 R(11,12) 1.1145 estimate D2E/DX2 ! ! R26 R(11,13) 1.1147 estimate D2E/DX2 ! ! R27 R(11,14) 1.1145 estimate D2E/DX2 ! ! R28 R(19,20) 1.1108 estimate D2E/DX2 ! ! R29 R(19,21) 1.1131 estimate D2E/DX2 ! ! R30 R(19,22) 1.1137 estimate D2E/DX2 ! ! R31 R(28,29) 1.1113 estimate D2E/DX2 ! ! R32 R(28,30) 1.1131 estimate D2E/DX2 ! ! R33 R(28,31) 1.1136 estimate D2E/DX2 ! ! A1 A(2,1,32) 113.038 estimate D2E/DX2 ! ! A2 A(2,1,33) 110.1945 estimate D2E/DX2 ! ! A3 A(2,1,34) 110.0932 estimate D2E/DX2 ! ! A4 A(32,1,33) 107.5068 estimate D2E/DX2 ! ! A5 A(32,1,34) 107.4296 estimate D2E/DX2 ! ! A6 A(33,1,34) 108.4226 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.1969 estimate D2E/DX2 ! ! A8 A(1,2,28) 114.3866 estimate D2E/DX2 ! ! A9 A(3,2,28) 124.4159 estimate D2E/DX2 ! ! A10 A(2,3,4) 126.4557 estimate D2E/DX2 ! ! A11 A(2,3,27) 118.3454 estimate D2E/DX2 ! ! A12 A(4,3,27) 115.1761 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.9134 estimate D2E/DX2 ! ! A14 A(3,4,25) 108.8006 estimate D2E/DX2 ! ! A15 A(3,4,26) 110.5275 estimate D2E/DX2 ! ! A16 A(5,4,25) 110.2365 estimate D2E/DX2 ! ! A17 A(5,4,26) 110.6861 estimate D2E/DX2 ! ! A18 A(25,4,26) 105.5265 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.4648 estimate D2E/DX2 ! ! A20 A(4,5,23) 110.9716 estimate D2E/DX2 ! ! A21 A(4,5,24) 108.7528 estimate D2E/DX2 ! ! A22 A(6,5,23) 109.5434 estimate D2E/DX2 ! ! A23 A(6,5,24) 110.1649 estimate D2E/DX2 ! ! A24 A(23,5,24) 105.7864 estimate D2E/DX2 ! ! A25 A(5,6,7) 119.9338 estimate D2E/DX2 ! ! A26 A(5,6,19) 114.3601 estimate D2E/DX2 ! ! A27 A(7,6,19) 125.6988 estimate D2E/DX2 ! ! A28 A(6,7,8) 127.3962 estimate D2E/DX2 ! ! A29 A(6,7,18) 115.6757 estimate D2E/DX2 ! ! A30 A(8,7,18) 116.9281 estimate D2E/DX2 ! ! A31 A(7,8,9) 121.9039 estimate D2E/DX2 ! ! A32 A(7,8,17) 119.7795 estimate D2E/DX2 ! ! A33 A(9,8,17) 118.3164 estimate D2E/DX2 ! ! A34 A(8,9,10) 122.2203 estimate D2E/DX2 ! ! A35 A(8,9,16) 119.9022 estimate D2E/DX2 ! ! A36 A(10,9,16) 117.8774 estimate D2E/DX2 ! ! A37 A(9,10,11) 116.0823 estimate D2E/DX2 ! ! A38 A(9,10,15) 123.844 estimate D2E/DX2 ! ! A39 A(11,10,15) 120.0736 estimate D2E/DX2 ! ! A40 A(10,11,12) 110.9252 estimate D2E/DX2 ! ! A41 A(10,11,13) 110.5205 estimate D2E/DX2 ! ! A42 A(10,11,14) 110.711 estimate D2E/DX2 ! ! A43 A(12,11,13) 107.8271 estimate D2E/DX2 ! ! A44 A(12,11,14) 107.6844 estimate D2E/DX2 ! ! A45 A(13,11,14) 109.0736 estimate D2E/DX2 ! ! A46 A(6,19,20) 114.9707 estimate D2E/DX2 ! ! A47 A(6,19,21) 110.3848 estimate D2E/DX2 ! ! A48 A(6,19,22) 109.7687 estimate D2E/DX2 ! ! A49 A(20,19,21) 106.2093 estimate D2E/DX2 ! ! A50 A(20,19,22) 107.1896 estimate D2E/DX2 ! ! A51 A(21,19,22) 108.0347 estimate D2E/DX2 ! ! A52 A(2,28,29) 114.2395 estimate D2E/DX2 ! ! A53 A(2,28,30) 109.8758 estimate D2E/DX2 ! ! A54 A(2,28,31) 109.9296 estimate D2E/DX2 ! ! A55 A(29,28,30) 107.7015 estimate D2E/DX2 ! ! A56 A(29,28,31) 106.6939 estimate D2E/DX2 ! ! A57 A(30,28,31) 108.1871 estimate D2E/DX2 ! ! D1 D(32,1,2,3) -1.8827 estimate D2E/DX2 ! ! D2 D(32,1,2,28) 178.3866 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 118.4301 estimate D2E/DX2 ! ! D4 D(33,1,2,28) -61.3006 estimate D2E/DX2 ! ! D5 D(34,1,2,3) -122.0253 estimate D2E/DX2 ! ! D6 D(34,1,2,28) 58.244 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.872 estimate D2E/DX2 ! ! D8 D(1,2,3,27) -1.9563 estimate D2E/DX2 ! ! D9 D(28,2,3,4) -0.4254 estimate D2E/DX2 ! ! D10 D(28,2,3,27) 177.7463 estimate D2E/DX2 ! ! D11 D(1,2,28,29) 174.5404 estimate D2E/DX2 ! ! D12 D(1,2,28,30) -64.3049 estimate D2E/DX2 ! ! D13 D(1,2,28,31) 54.6495 estimate D2E/DX2 ! ! D14 D(3,2,28,29) -5.1803 estimate D2E/DX2 ! ! D15 D(3,2,28,30) 115.9744 estimate D2E/DX2 ! ! D16 D(3,2,28,31) -125.0712 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 88.5319 estimate D2E/DX2 ! ! D18 D(2,3,4,25) -150.0519 estimate D2E/DX2 ! ! D19 D(2,3,4,26) -34.6215 estimate D2E/DX2 ! ! D20 D(27,3,4,5) -89.6902 estimate D2E/DX2 ! ! D21 D(27,3,4,25) 31.726 estimate D2E/DX2 ! ! D22 D(27,3,4,26) 147.1565 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 177.7756 estimate D2E/DX2 ! ! D24 D(3,4,5,23) -59.8355 estimate D2E/DX2 ! ! D25 D(3,4,5,24) 56.1292 estimate D2E/DX2 ! ! D26 D(25,4,5,6) 57.2068 estimate D2E/DX2 ! ! D27 D(25,4,5,23) 179.5957 estimate D2E/DX2 ! ! D28 D(25,4,5,24) -64.4397 estimate D2E/DX2 ! ! D29 D(26,4,5,6) -59.1625 estimate D2E/DX2 ! ! D30 D(26,4,5,23) 63.2264 estimate D2E/DX2 ! ! D31 D(26,4,5,24) 179.191 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -93.809 estimate D2E/DX2 ! ! D33 D(4,5,6,19) 85.2642 estimate D2E/DX2 ! ! D34 D(23,5,6,7) 142.9842 estimate D2E/DX2 ! ! D35 D(23,5,6,19) -37.9426 estimate D2E/DX2 ! ! D36 D(24,5,6,7) 27.0148 estimate D2E/DX2 ! ! D37 D(24,5,6,19) -153.912 estimate D2E/DX2 ! ! D38 D(5,6,7,8) -179.3133 estimate D2E/DX2 ! ! D39 D(5,6,7,18) 0.6574 estimate D2E/DX2 ! ! D40 D(19,6,7,8) 1.7264 estimate D2E/DX2 ! ! D41 D(19,6,7,18) -178.3029 estimate D2E/DX2 ! ! D42 D(5,6,19,20) -173.2227 estimate D2E/DX2 ! ! D43 D(5,6,19,21) -53.1202 estimate D2E/DX2 ! ! D44 D(5,6,19,22) 65.8605 estimate D2E/DX2 ! ! D45 D(7,6,19,20) 5.7883 estimate D2E/DX2 ! ! D46 D(7,6,19,21) 125.8908 estimate D2E/DX2 ! ! D47 D(7,6,19,22) -115.1286 estimate D2E/DX2 ! ! D48 D(6,7,8,9) -179.6195 estimate D2E/DX2 ! ! D49 D(6,7,8,17) 0.5106 estimate D2E/DX2 ! ! D50 D(18,7,8,9) 0.4101 estimate D2E/DX2 ! ! D51 D(18,7,8,17) -179.4598 estimate D2E/DX2 ! ! D52 D(7,8,9,10) -179.8796 estimate D2E/DX2 ! ! D53 D(7,8,9,16) 0.249 estimate D2E/DX2 ! ! D54 D(17,8,9,10) -0.0078 estimate D2E/DX2 ! ! D55 D(17,8,9,16) -179.8793 estimate D2E/DX2 ! ! D56 D(8,9,10,11) -179.5513 estimate D2E/DX2 ! ! D57 D(8,9,10,15) 0.365 estimate D2E/DX2 ! ! D58 D(16,9,10,11) 0.3226 estimate D2E/DX2 ! ! D59 D(16,9,10,15) -179.7611 estimate D2E/DX2 ! ! D60 D(9,10,11,12) 176.9058 estimate D2E/DX2 ! ! D61 D(9,10,11,13) -63.5506 estimate D2E/DX2 ! ! D62 D(9,10,11,14) 57.4165 estimate D2E/DX2 ! ! D63 D(15,10,11,12) -3.0139 estimate D2E/DX2 ! ! D64 D(15,10,11,13) 116.5297 estimate D2E/DX2 ! ! D65 D(15,10,11,14) -122.5032 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= 165 maximum allowed number of steps= 204. 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 1.511521 3 6 0 1.150511 0.000000 2.208209 4 6 0 1.288815 0.002712 3.710815 5 6 0 1.300796 -1.429898 4.262634 6 6 0 1.493994 -1.443633 5.768076 7 6 0 2.730473 -1.574754 6.285843 8 6 0 3.071055 -1.618262 7.586030 9 6 0 4.350848 -1.745456 7.982117 10 6 0 4.701981 -1.792509 9.293967 11 6 0 6.189210 -1.927847 9.583830 12 1 0 6.384908 -1.902099 10.680674 13 1 0 6.577442 -2.895875 9.190556 14 1 0 6.759244 -1.090809 9.118479 15 8 0 3.909064 -1.731840 10.206767 16 1 0 5.155467 -1.813151 7.229805 17 1 0 2.290060 -1.551017 8.358025 18 1 0 3.549722 -1.655264 5.551997 19 6 0 0.217553 -1.279563 6.562297 20 1 0 0.358267 -1.169817 7.658669 21 1 0 -0.333576 -0.372280 6.227398 22 1 0 -0.442063 -2.162508 6.401857 23 1 0 0.358139 -1.965550 4.002675 24 1 0 2.120608 -1.999219 3.764524 25 1 0 2.233862 0.529501 3.984031 26 1 0 0.470625 0.597117 4.177223 27 1 0 2.101272 -0.033148 1.649423 28 6 0 -1.375413 -0.006466 2.135056 29 1 0 -1.374005 -0.102873 3.242183 30 1 0 -1.911908 0.934297 1.877933 31 1 0 -1.967212 -0.863148 1.740108 32 1 0 1.024465 0.033676 -0.435897 33 1 0 -0.497621 -0.919178 -0.384458 34 1 0 -0.554558 0.886606 -0.382552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511521 0.000000 3 C 2.489952 1.345009 0.000000 4 C 3.928256 2.549107 1.508960 0.000000 5 C 4.680463 3.362336 2.507560 1.535259 0.000000 6 C 6.130807 4.736492 3.856775 2.523160 1.517850 7 C 7.031868 5.720970 4.647928 3.346274 2.481599 8 C 8.342542 6.996415 5.935337 4.563029 3.770180 9 C 9.256926 7.990314 6.828381 5.538606 4.820471 10 C 10.568800 9.267588 8.126131 6.785581 6.083901 11 C 11.570337 10.353023 9.138100 7.888804 7.242904 12 H 12.588162 11.333949 10.139012 8.841799 8.201366 13 H 11.666840 10.517434 9.305420 8.148554 7.367258 14 H 11.402802 10.234406 8.966582 7.769441 7.313608 15 O 11.066080 9.689549 8.636308 7.216077 6.498226 16 H 9.062916 7.909813 6.674101 5.534587 4.879495 17 H 8.803783 7.384080 6.443948 5.001312 4.214918 18 H 6.794490 5.627244 4.435880 3.354182 2.602098 19 C 6.689421 5.214878 4.633117 3.304964 2.546461 20 H 7.755775 6.267716 5.630599 4.222121 3.533986 21 H 6.247427 4.742295 4.300580 3.017609 2.765867 22 H 6.771678 5.365375 4.979901 3.863396 2.854916 23 H 4.473596 3.193353 2.776932 2.196678 1.114946 24 H 4.760829 3.683731 2.712947 2.168522 1.115496 25 H 4.598153 3.373991 2.146524 1.115915 2.188030 26 H 4.245848 2.772003 2.166982 1.113683 2.192092 27 H 2.671524 2.106053 1.103308 2.216012 3.069291 28 C 2.539738 1.510166 2.526991 3.095354 3.703356 29 H 3.522815 2.212163 2.729994 2.705804 3.155452 30 H 2.838122 2.159296 3.218758 3.804200 4.647331 31 H 2.764584 2.160370 3.268690 3.903218 4.167040 32 H 1.113853 2.200704 2.647323 4.155245 4.928956 33 H 1.113698 2.165006 3.206735 4.562071 5.009053 34 H 1.113531 2.163589 3.225736 4.575472 5.512376 6 7 8 9 10 6 C 0.000000 7 C 1.346906 0.000000 8 C 2.413001 1.344758 0.000000 9 C 3.626939 2.352041 1.345709 0.000000 10 C 4.779623 3.603202 2.367980 1.358844 0.000000 11 C 6.069554 4.792103 3.716172 2.445061 1.521245 12 H 6.947291 5.725084 4.543017 3.382920 2.183394 13 H 6.297921 4.998188 4.062209 2.782357 2.178408 14 H 6.250803 4.948638 4.028566 2.742308 2.180713 15 O 5.061383 4.097242 2.753801 2.268132 1.210621 16 H 3.959745 2.613138 2.123594 1.103616 2.113489 17 H 2.711657 2.118599 1.100205 2.103796 2.598398 18 H 2.077859 1.102807 2.089924 2.560356 3.917764 19 C 1.512286 2.545257 3.050446 4.395119 5.275911 20 H 2.222430 2.770557 2.750563 4.046811 4.682926 21 H 2.167668 3.292075 3.871675 5.187338 6.064465 22 H 2.160272 3.228607 3.747062 5.063907 5.912901 23 H 2.163147 3.315652 4.507877 5.641464 6.848114 24 H 2.171530 2.628528 3.956310 4.777704 6.105813 25 H 2.761065 3.157982 4.276468 5.063769 6.299108 26 H 2.782582 3.777594 4.825983 5.917854 7.056611 27 H 4.395630 4.926341 6.220641 6.935100 8.264266 28 C 4.847451 6.045401 7.216792 8.366736 9.559010 29 H 4.050085 5.317616 6.397185 7.611766 8.740513 30 H 5.691040 6.875806 7.995489 9.146816 10.304201 31 H 5.342418 6.575586 7.754298 8.925190 10.119418 32 H 6.394700 7.118940 8.442082 9.224592 10.560745 33 H 6.488086 7.439308 8.760871 9.705152 11.021365 34 H 6.888890 7.830531 9.105918 10.047808 11.333308 11 12 13 14 15 11 C 0.000000 12 H 1.114463 0.000000 13 H 1.114659 1.801418 0.000000 14 H 1.114506 1.799659 1.815629 0.000000 15 O 2.371821 2.526536 3.083488 3.117502 0.000000 16 H 2.573560 3.664414 2.653082 2.580884 3.228379 17 H 4.104628 4.720778 4.569835 4.556719 2.464085 18 H 4.826684 5.865367 4.893395 4.831090 4.669248 19 C 6.723884 7.442100 7.068833 7.025911 5.207107 20 H 6.187144 6.781530 6.633557 6.565805 4.406453 21 H 7.498810 8.204270 7.931646 7.693031 5.973589 22 H 7.358927 8.061243 7.588684 7.770933 5.796130 23 H 8.071684 8.995645 8.152259 8.240799 7.152233 24 H 7.100911 8.125689 7.078784 7.141918 6.691230 25 H 7.282931 8.245538 7.596565 7.033281 6.829525 26 H 8.264930 9.138912 8.638734 8.173851 7.321360 27 H 9.124469 10.168875 9.224966 8.865785 8.909646 28 C 10.788858 11.698017 11.017108 10.775744 9.800772 29 H 10.037392 10.898123 10.315498 10.082490 8.892118 30 H 11.541266 12.424594 11.841188 11.476735 10.505306 31 H 11.365948 12.278886 11.517476 11.429926 10.342608 32 H 11.441901 12.492387 11.492886 11.199922 11.167106 33 H 12.045659 13.067995 12.068337 11.958151 11.500145 34 H 12.358330 13.353952 12.522659 12.152015 11.786172 16 17 18 19 20 16 H 0.000000 17 H 3.090655 0.000000 18 H 2.327743 3.077566 0.000000 19 C 5.011316 2.755651 3.502173 0.000000 20 H 4.859108 2.089554 3.854753 1.110800 0.000000 21 H 5.762857 3.579449 4.145144 1.113132 1.778553 22 H 5.669206 3.415408 4.112653 1.113744 1.790403 23 H 5.783766 4.782596 3.561303 2.653678 3.741588 24 H 4.610116 4.618425 2.314246 3.459343 4.354092 25 H 4.955689 4.843917 2.993861 3.739742 4.461895 26 H 6.088957 5.040231 4.055128 3.045415 3.905785 27 H 6.605845 6.880764 4.467589 5.407244 6.359334 28 C 8.477794 7.385572 6.216991 4.874298 5.905027 29 H 7.839655 6.457114 5.655816 3.865334 4.862560 30 H 9.281099 8.113255 7.073470 5.601700 6.557279 31 H 9.042778 7.899009 6.752370 5.310377 6.366417 32 H 8.901626 9.024746 6.714486 7.165921 8.210617 33 H 9.525419 9.197902 7.222487 6.992765 8.092420 34 H 9.891464 9.509550 7.650169 7.315693 8.350052 21 22 23 24 25 21 H 0.000000 22 H 1.801977 0.000000 23 H 2.822476 2.536767 0.000000 24 H 3.838710 3.680960 1.778804 0.000000 25 H 3.526704 4.500374 3.121532 2.540755 0.000000 26 H 2.406177 3.660263 2.571066 3.103824 1.775077 27 H 5.196283 5.795547 3.508631 2.887813 2.405109 28 C 4.238692 4.870857 3.214221 4.341474 4.090579 29 H 3.172787 3.885119 2.654852 4.010148 3.737237 30 H 4.807922 5.675960 4.251677 5.331596 4.667645 31 H 4.800571 5.074082 3.426625 4.700977 4.962225 32 H 6.812384 7.329994 4.913433 4.793509 4.609148 33 H 6.636464 6.899495 4.590660 5.023511 5.351950 34 H 6.732389 7.438948 5.310182 5.716882 5.193251 26 27 28 29 30 26 H 0.000000 27 H 3.073438 0.000000 28 C 2.818264 3.510541 0.000000 29 H 2.183333 3.823520 1.111318 0.000000 30 H 3.328195 4.134463 1.113091 1.796173 0.000000 31 H 3.743654 4.153274 1.113604 1.784977 1.803569 32 H 4.680286 2.347880 3.517219 4.393129 3.845415 33 H 4.903629 3.417012 2.819843 3.819284 3.248690 34 H 4.682558 3.468185 2.794590 3.845682 2.637132 31 32 33 34 31 H 0.000000 32 H 3.806497 0.000000 33 H 2.583915 1.796475 0.000000 34 H 3.092396 1.795452 1.806682 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.770657 -1.181460 0.168598 2 6 0 -4.515160 -0.397638 -0.138067 3 6 0 -3.333962 -1.015800 -0.316103 4 6 0 -2.013954 -0.354556 -0.628024 5 6 0 -1.278200 0.035667 0.661710 6 6 0 0.076024 0.652962 0.363559 7 6 0 1.178443 -0.120709 0.347408 8 6 0 2.444997 0.267053 0.115340 9 6 0 3.468286 -0.606904 0.118651 10 6 0 4.750724 -0.221795 -0.112651 11 6 0 5.795956 -1.326778 -0.086432 12 1 0 6.804629 -0.926646 -0.340405 13 1 0 5.855814 -1.784010 0.928369 14 1 0 5.549537 -2.120133 -0.829392 15 8 0 5.082185 0.921731 -0.331935 16 1 0 3.277588 -1.676608 0.311877 17 1 0 2.664501 1.326887 -0.082194 18 1 0 1.013169 -1.192270 0.548964 19 6 0 0.036203 2.138378 0.082555 20 1 0 0.999792 2.578374 -0.251775 21 1 0 -0.702301 2.361525 -0.719866 22 1 0 -0.275398 2.687142 1.000264 23 1 0 -1.886416 0.746079 1.268745 24 1 0 -1.154863 -0.875138 1.293811 25 1 0 -1.391797 -1.059420 -1.229151 26 1 0 -2.167522 0.536429 -1.278294 27 1 0 -3.293919 -2.112315 -0.200611 28 6 0 -4.716312 1.097124 -0.214385 29 1 0 -3.777729 1.677733 -0.344697 30 1 0 -5.388886 1.345475 -1.065818 31 1 0 -5.192154 1.464452 0.723037 32 1 0 -5.602589 -2.282324 0.191408 33 1 0 -6.176638 -0.883882 1.162051 34 1 0 -6.546625 -0.978456 -0.603810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1561168 0.1803395 0.1699457 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 810.6112792092 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.23D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.595396677 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0094 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10438 -10.23988 -10.21485 -10.19952 -10.19912 Alpha occ. eigenvalues -- -10.19701 -10.19593 -10.19536 -10.19079 -10.18752 Alpha occ. eigenvalues -- -10.18423 -10.18169 -10.17482 -10.17182 -1.01724 Alpha occ. eigenvalues -- -0.84750 -0.81862 -0.79639 -0.75665 -0.73294 Alpha occ. eigenvalues -- -0.69540 -0.69123 -0.68091 -0.62834 -0.59800 Alpha occ. eigenvalues -- -0.54180 -0.52030 -0.51056 -0.48524 -0.46555 Alpha occ. eigenvalues -- -0.46248 -0.44356 -0.43591 -0.43239 -0.42783 Alpha occ. eigenvalues -- -0.42381 -0.40925 -0.40031 -0.38907 -0.38777 Alpha occ. eigenvalues -- -0.37910 -0.37264 -0.37146 -0.36462 -0.36048 Alpha occ. eigenvalues -- -0.35652 -0.34828 -0.33836 -0.32399 -0.31712 Alpha occ. eigenvalues -- -0.23833 -0.22548 -0.21869 Alpha virt. eigenvalues -- -0.06751 0.02048 0.04882 0.06946 0.09089 Alpha virt. eigenvalues -- 0.09724 0.10380 0.10913 0.12076 0.12745 Alpha virt. eigenvalues -- 0.13226 0.13613 0.14475 0.15846 0.16276 Alpha virt. eigenvalues -- 0.16740 0.16989 0.17673 0.18312 0.18856 Alpha virt. eigenvalues -- 0.19878 0.20327 0.21133 0.22517 0.22616 Alpha virt. eigenvalues -- 0.23116 0.24427 0.25941 0.26032 0.29473 Alpha virt. eigenvalues -- 0.33295 0.34007 0.35039 0.40913 0.41130 Alpha virt. eigenvalues -- 0.42149 0.47326 0.49049 0.50125 0.51414 Alpha virt. eigenvalues -- 0.52697 0.52967 0.54280 0.54859 0.55524 Alpha virt. eigenvalues -- 0.56421 0.56831 0.58778 0.59842 0.60802 Alpha virt. eigenvalues -- 0.60966 0.62348 0.62438 0.62810 0.65106 Alpha virt. eigenvalues -- 0.66671 0.66976 0.68156 0.68513 0.70185 Alpha virt. eigenvalues -- 0.71553 0.72688 0.73421 0.74830 0.75302 Alpha virt. eigenvalues -- 0.75906 0.77233 0.78801 0.80461 0.81743 Alpha virt. eigenvalues -- 0.82366 0.83520 0.83941 0.84142 0.85780 Alpha virt. eigenvalues -- 0.86333 0.86754 0.87910 0.88533 0.88947 Alpha virt. eigenvalues -- 0.89236 0.89598 0.90066 0.91460 0.92019 Alpha virt. eigenvalues -- 0.93390 0.94019 0.94441 0.94938 0.95768 Alpha virt. eigenvalues -- 0.97966 0.98342 1.00797 1.02378 1.03768 Alpha virt. eigenvalues -- 1.04863 1.10253 1.14018 1.16192 1.19031 Alpha virt. eigenvalues -- 1.20937 1.21412 1.24899 1.28909 1.31582 Alpha virt. eigenvalues -- 1.32589 1.35412 1.36586 1.37553 1.40586 Alpha virt. eigenvalues -- 1.40684 1.42174 1.44203 1.45340 1.47219 Alpha virt. eigenvalues -- 1.48929 1.52717 1.54270 1.61735 1.63237 Alpha virt. eigenvalues -- 1.69378 1.72174 1.74456 1.79601 1.81262 Alpha virt. eigenvalues -- 1.82186 1.82524 1.83134 1.84441 1.85320 Alpha virt. eigenvalues -- 1.85822 1.86848 1.88538 1.90945 1.93149 Alpha virt. eigenvalues -- 1.94299 1.94683 1.97174 1.98084 1.99094 Alpha virt. eigenvalues -- 2.01408 2.03808 2.05993 2.06428 2.07841 Alpha virt. eigenvalues -- 2.10144 2.10580 2.14236 2.17696 2.18092 Alpha virt. eigenvalues -- 2.19875 2.21091 2.23907 2.25077 2.25981 Alpha virt. eigenvalues -- 2.28059 2.29166 2.34249 2.36502 2.37857 Alpha virt. eigenvalues -- 2.40253 2.41090 2.43580 2.44230 2.45628 Alpha virt. eigenvalues -- 2.45695 2.48326 2.54585 2.57036 2.59054 Alpha virt. eigenvalues -- 2.60409 2.70050 2.71990 2.72909 2.76386 Alpha virt. eigenvalues -- 2.86880 2.87534 2.93890 2.98636 3.02349 Alpha virt. eigenvalues -- 3.03693 3.20172 3.28940 4.00031 4.09056 Alpha virt. eigenvalues -- 4.12813 4.16651 4.21228 4.23156 4.26669 Alpha virt. eigenvalues -- 4.27474 4.31574 4.36936 4.48116 4.52699 Alpha virt. eigenvalues -- 4.55820 4.62618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176954 0.365021 -0.029455 0.006690 -0.000076 0.000002 2 C 0.365021 4.596185 0.713423 -0.028451 -0.004676 0.000140 3 C -0.029455 0.713423 4.965170 0.345321 -0.046956 0.005436 4 C 0.006690 -0.028451 0.345321 5.089388 0.348606 -0.039869 5 C -0.000076 -0.004676 -0.046956 0.348606 5.160288 0.330657 6 C 0.000002 0.000140 0.005436 -0.039869 0.330657 4.765547 7 C 0.000000 -0.000002 0.000135 -0.005996 -0.019104 0.613311 8 C 0.000000 -0.000000 0.000003 -0.000166 0.007265 -0.009066 9 C -0.000000 0.000000 -0.000000 0.000011 -0.000317 0.003862 10 C 0.000000 0.000000 0.000000 -0.000000 0.000003 -0.000542 11 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000035 16 H -0.000000 -0.000000 -0.000000 0.000000 -0.000013 0.000750 17 H 0.000000 -0.000000 0.000000 -0.000006 0.000110 -0.007756 18 H -0.000000 -0.000001 -0.000084 0.000503 -0.013545 -0.048707 19 C -0.000000 0.000005 -0.000023 -0.002603 -0.075395 0.372905 20 H 0.000000 -0.000000 0.000002 -0.000034 0.004414 -0.022954 21 H -0.000000 0.000020 -0.000151 0.001792 -0.001609 -0.033876 22 H -0.000000 -0.000002 0.000007 -0.000039 -0.003433 -0.028050 23 H -0.000099 0.002165 -0.001817 -0.038583 0.364010 -0.034919 24 H -0.000009 -0.000029 -0.001776 -0.036603 0.360542 -0.033029 25 H -0.000180 0.002738 -0.026474 0.364723 -0.040391 -0.001938 26 H 0.000014 -0.008111 -0.034105 0.368437 -0.042094 -0.001991 27 H -0.015601 -0.030851 0.351945 -0.058774 0.000513 -0.000115 28 C -0.087088 0.377069 -0.053489 -0.017231 -0.000459 -0.000077 29 H 0.004882 -0.022638 -0.008886 0.003572 0.000095 -0.000229 30 H -0.001873 -0.032731 0.000403 0.000087 -0.000035 0.000004 31 H -0.002509 -0.032532 0.000509 0.000520 0.000133 -0.000007 32 H 0.362048 -0.027685 -0.004752 0.000043 -0.000001 0.000000 33 H 0.359896 -0.033245 -0.000995 -0.000113 0.000021 -0.000000 34 H 0.362213 -0.034630 -0.001271 -0.000225 -0.000005 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 C -0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000135 0.000003 -0.000000 0.000000 0.000000 0.000000 4 C -0.005996 -0.000166 0.000011 -0.000000 -0.000000 -0.000000 5 C -0.019104 0.007265 -0.000317 0.000003 -0.000000 0.000000 6 C 0.613311 -0.009066 0.003862 -0.000542 0.000000 -0.000000 7 C 4.961667 0.377174 -0.017820 0.008061 -0.000211 0.000002 8 C 0.377174 4.946814 0.491813 0.008562 0.014154 -0.000249 9 C -0.017820 0.491813 5.433508 0.267084 -0.163690 0.006084 10 C 0.008061 0.008562 0.267084 4.427000 0.332478 -0.018113 11 C -0.000211 0.014154 -0.163690 0.332478 5.425251 0.345028 12 H 0.000002 -0.000249 0.006084 -0.018113 0.345028 0.541379 13 H 0.000003 -0.000515 0.004876 -0.022127 0.346636 -0.022831 14 H -0.000000 -0.000532 0.005848 -0.023504 0.345547 -0.023815 15 O 0.001916 0.002821 -0.125334 0.629514 -0.096865 0.006765 16 H -0.004886 -0.062624 0.357736 -0.039725 -0.003744 0.000077 17 H -0.052529 0.359195 -0.058731 -0.004184 0.001219 -0.000010 18 H 0.360457 -0.063852 -0.006718 0.000556 -0.000005 0.000000 19 C -0.050511 -0.019669 0.000997 0.000010 0.000000 -0.000000 20 H -0.009709 0.005764 0.000335 -0.000035 -0.000001 0.000000 21 H 0.000663 0.000289 -0.000006 0.000000 0.000000 -0.000000 22 H 0.000530 0.000360 -0.000009 0.000000 0.000000 0.000000 23 H 0.002126 -0.000211 0.000004 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-0.000113 -0.000151 22 H -0.000000 0.000000 -0.000000 0.000000 -0.000094 -0.000151 23 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000166 24 H 0.000000 0.000000 -0.000000 0.000002 0.000005 0.007013 25 H -0.000000 -0.000000 0.000000 0.000001 0.000003 0.000863 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000046 27 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000009 28 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 29 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 34 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000099 -0.000009 2 C 0.000005 -0.000000 0.000020 -0.000002 0.002165 -0.000029 3 C -0.000023 0.000002 -0.000151 0.000007 -0.001817 -0.001776 4 C -0.002603 -0.000034 0.001792 -0.000039 -0.038583 -0.036603 5 C -0.075395 0.004414 -0.001609 -0.003433 0.364010 0.360542 6 C 0.372905 -0.022954 -0.033876 -0.028050 -0.034919 -0.033029 7 C -0.050511 -0.009709 0.000663 0.000530 0.002126 -0.006598 8 C -0.019669 0.005764 0.000289 0.000360 -0.000211 0.000164 9 C 0.000997 0.000335 -0.000006 -0.000009 0.000004 0.000005 10 C 0.000010 -0.000035 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 O 0.000009 -0.000056 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000002 0.000004 0.000000 0.000000 0.000000 0.000002 17 H 0.002822 0.005643 -0.000113 -0.000094 -0.000000 0.000005 18 H 0.007265 -0.000061 -0.000151 -0.000151 0.000166 0.007013 19 C 5.203503 0.361225 0.362567 0.358626 -0.003373 0.004878 20 H 0.361225 0.542058 -0.028448 -0.027347 0.000081 -0.000153 21 H 0.362567 -0.028448 0.562650 -0.030631 -0.000380 0.000078 22 H 0.358626 -0.027347 -0.030631 0.560352 0.004085 -0.000041 23 H -0.003373 0.000081 -0.000380 0.004085 0.593484 -0.034927 24 H 0.004878 -0.000153 0.000078 -0.000041 -0.034927 0.589994 25 H 0.000184 -0.000005 -0.000048 0.000015 0.005318 -0.004487 26 H 0.001215 -0.000117 0.003261 0.000051 -0.005127 0.005539 27 H -0.000001 -0.000000 0.000001 0.000000 -0.000102 0.002385 28 C -0.000045 0.000001 -0.000087 -0.000008 0.001114 0.000072 29 H 0.000283 -0.000002 0.000723 0.000024 0.001045 -0.000010 30 H -0.000001 0.000000 0.000000 0.000000 0.000025 -0.000001 31 H 0.000001 -0.000000 -0.000002 0.000000 -0.000090 -0.000003 32 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 0.000002 33 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000002 -0.000003 34 H -0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 25 26 27 28 29 30 1 C -0.000180 0.000014 -0.015601 -0.087088 0.004882 -0.001873 2 C 0.002738 -0.008111 -0.030851 0.377069 -0.022638 -0.032731 3 C -0.026474 -0.034105 0.351945 -0.053489 -0.008886 0.000403 4 C 0.364723 0.368437 -0.058774 -0.017231 0.003572 0.000087 5 C -0.040391 -0.042094 0.000513 -0.000459 0.000095 -0.000035 6 C -0.001938 -0.001991 -0.000115 -0.000077 -0.000229 0.000004 7 C 0.003024 0.000022 -0.000005 -0.000002 -0.000003 0.000000 8 C -0.000165 0.000010 -0.000000 0.000000 0.000000 -0.000000 9 C -0.000007 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 15 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000863 0.000046 0.000009 0.000000 -0.000000 -0.000000 19 C 0.000184 0.001215 -0.000001 -0.000045 0.000283 -0.000001 20 H -0.000005 -0.000117 -0.000000 0.000001 -0.000002 0.000000 21 H -0.000048 0.003261 0.000001 -0.000087 0.000723 0.000000 22 H 0.000015 0.000051 0.000000 -0.000008 0.000024 0.000000 23 H 0.005318 -0.005127 -0.000102 0.001114 0.001045 0.000025 24 H -0.004487 0.005539 0.002385 0.000072 -0.000010 -0.000001 25 H 0.592880 -0.035603 -0.005090 0.000339 -0.000056 0.000016 26 H -0.035603 0.594323 0.004669 0.002240 0.003143 0.000266 27 H -0.005090 0.004669 0.619331 0.007346 0.000003 -0.000168 28 C 0.000339 0.002240 0.007346 5.191543 0.359880 0.361656 29 H -0.000056 0.003143 0.000003 0.359880 0.568426 -0.028466 30 H 0.000016 0.000266 -0.000168 0.361656 -0.028466 0.575472 31 H -0.000012 -0.000210 -0.000176 0.363702 -0.029850 -0.032686 32 H -0.000011 0.000010 0.007715 0.004849 -0.000159 -0.000079 33 H -0.000001 -0.000009 0.000268 -0.001400 -0.000058 -0.000701 34 H 0.000008 0.000018 0.000214 -0.000554 -0.000037 0.004512 31 32 33 34 1 C -0.002509 0.362048 0.359896 0.362213 2 C -0.032532 -0.027685 -0.033245 -0.034630 3 C 0.000509 -0.004752 -0.000995 -0.001271 4 C 0.000520 0.000043 -0.000113 -0.000225 5 C 0.000133 -0.000001 0.000021 -0.000005 6 C -0.000007 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C -0.000000 -0.000000 -0.000000 0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 15 O -0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 19 C 0.000001 -0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 21 H -0.000002 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 0.000000 23 H -0.000090 -0.000001 -0.000002 0.000002 24 H -0.000003 0.000002 -0.000003 0.000000 25 H -0.000012 -0.000011 -0.000001 0.000008 26 H -0.000210 0.000010 -0.000009 0.000018 27 H -0.000176 0.007715 0.000268 0.000214 28 C 0.363702 0.004849 -0.001400 -0.000554 29 H -0.029850 -0.000159 -0.000058 -0.000037 30 H -0.032686 -0.000079 -0.000701 0.004512 31 H 0.576755 -0.000004 0.004863 -0.000787 32 H -0.000004 0.563573 -0.027780 -0.027939 33 H 0.004863 -0.027780 0.585623 -0.034692 34 H -0.000787 -0.027939 -0.034692 0.583878 Mulliken charges: 1 1 C -0.500830 2 C 0.198817 3 C -0.172121 4 C -0.300999 5 C -0.328551 6 C 0.170544 7 C -0.161716 8 C -0.057340 9 C -0.199528 10 C 0.434961 11 C -0.545799 12 H 0.165682 13 H 0.156795 14 H 0.153806 15 O -0.482044 16 H 0.118814 17 H 0.165561 18 H 0.118844 19 C -0.524874 20 H 0.169398 21 H 0.163458 22 H 0.165755 23 H 0.146007 24 H 0.146988 25 H 0.144356 26 H 0.144104 27 H 0.116483 28 C -0.509369 29 H 0.148318 30 H 0.154301 31 H 0.152384 32 H 0.150172 33 H 0.148327 34 H 0.149294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053038 2 C 0.198817 3 C -0.055638 4 C -0.012539 5 C -0.035555 6 C 0.170544 7 C -0.042871 8 C 0.108222 9 C -0.080714 10 C 0.434961 11 C -0.069515 15 O -0.482044 19 C -0.026262 28 C -0.054366 Electronic spatial extent (au): = 6289.5490 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1720 Y= -1.3355 Z= 0.6527 Tot= 4.4289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.5252 YY= -83.8142 ZZ= -87.7847 XY= -12.3702 XZ= 1.9574 YZ= 0.2240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8171 YY= 6.8938 ZZ= 2.9233 XY= -12.3702 XZ= 1.9574 YZ= 0.2240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.7950 YYY= 1.4019 ZZZ= -0.9260 XYY= -0.9268 XXY= -54.7152 XXZ= 14.5774 XZZ= 6.2546 YZZ= 2.8876 YYZ= 1.1883 XYZ= 3.6656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7932.3973 YYYY= -697.3589 ZZZZ= -195.3192 XXXY= -312.9659 XXXZ= 63.5219 YYYX= 21.3266 YYYZ= 0.8854 ZZZX= -12.1349 ZZZY= -1.4637 XXYY= -1417.0588 XXZZ= -1294.2280 YYZZ= -147.1958 XXYZ= 12.8362 YYXZ= -0.8371 ZZXY= -8.1047 N-N= 8.106112792092D+02 E-N=-2.971508592652D+03 KE= 5.771609438464D+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 0.002824597 -0.000479965 -0.007440813 2 6 0.007011735 -0.001026068 0.000540645 3 6 0.001581013 0.002883252 -0.005789089 4 6 -0.002038269 0.015296304 -0.003109411 5 6 0.005133015 -0.014507421 0.004504830 6 6 -0.018410701 -0.001163337 -0.008219826 7 6 -0.011363581 0.001900977 -0.079983926 8 6 0.004939502 0.000397519 0.067574190 9 6 -0.003474043 0.000814951 -0.079057361 10 6 0.048518226 -0.004614581 0.061887389 11 6 0.017187783 -0.000752873 0.012036252 12 1 -0.004867521 -0.000493445 -0.012936849 13 1 -0.001834583 0.010732067 0.001049154 14 1 -0.003925370 -0.010192780 0.001638597 15 8 -0.026503765 0.001863462 0.031637598 16 1 -0.008518818 0.000630423 0.003882067 17 1 0.008679271 -0.000868711 -0.003051111 18 1 -0.004520515 -0.000955693 0.004653598 19 6 -0.003980231 0.000964177 0.008784131 20 1 0.001109552 -0.002025518 -0.011351793 21 1 0.003135127 -0.009464632 0.000968656 22 1 0.003874692 0.009046263 0.000278977 23 1 0.007795241 0.008324448 0.000891993 24 1 -0.007412223 0.006098402 0.005504479 25 1 -0.009097595 -0.007907373 -0.000981848 26 1 0.007359033 -0.006878874 -0.003431687 27 1 -0.007684588 0.000595418 0.003114985 28 6 -0.006466566 -0.000045415 0.005797144 29 1 0.001602585 0.001972190 -0.011408175 30 1 0.001345895 -0.009238150 0.001562319 31 1 0.003107320 0.009174923 0.002147279 32 1 -0.010151123 -0.000380092 0.006492829 33 1 0.002176259 0.009536569 0.000828712 34 1 0.002868646 -0.009236416 0.000986063 ------------------------------------------------------------------- Cartesian Forces: Max 0.079983926 RMS 0.016919951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099520293 RMS 0.012307880 Search for a local minimum. Step number 1 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00300 0.00485 0.00530 0.00603 0.00614 Eigenvalues --- 0.00631 0.00647 0.01195 0.01240 0.01387 Eigenvalues --- 0.01546 0.02633 0.02722 0.02791 0.02805 Eigenvalues --- 0.02807 0.02813 0.02816 0.02819 0.04096 Eigenvalues --- 0.04166 0.05351 0.05363 0.06719 0.06836 Eigenvalues --- 0.06969 0.07113 0.07149 0.07261 0.07277 Eigenvalues --- 0.07324 0.09193 0.09196 0.12701 0.12732 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21854 0.21877 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.24996 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28943 0.30247 Eigenvalues --- 0.30575 0.31122 0.31198 0.31334 0.31455 Eigenvalues --- 0.31982 0.32025 0.32082 0.32112 0.32128 Eigenvalues --- 0.32132 0.32195 0.32207 0.32212 0.32213 Eigenvalues --- 0.32221 0.32229 0.32271 0.32275 0.32461 Eigenvalues --- 0.32515 0.33285 0.33319 0.33374 0.33659 Eigenvalues --- 0.53182 0.55685 0.55945 0.56097 0.56152 Eigenvalues --- 0.99663 RFO step: Lambda=-4.34138841D-02 EMin= 2.99539279D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10824177 RMS(Int)= 0.00052117 Iteration 2 RMS(Cart)= 0.00127324 RMS(Int)= 0.00006359 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00006359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85636 -0.00087 0.00000 -0.00244 -0.00244 2.85392 R2 2.10488 -0.01189 0.00000 -0.03254 -0.03254 2.07234 R3 2.10458 -0.00913 0.00000 -0.02498 -0.02498 2.07961 R4 2.10427 -0.00912 0.00000 -0.02494 -0.02494 2.07933 R5 2.54170 -0.00344 0.00000 -0.00569 -0.00569 2.53601 R6 2.85380 -0.00042 0.00000 -0.00118 -0.00118 2.85262 R7 2.85152 0.00331 0.00000 0.00925 0.00925 2.86078 R8 2.08495 -0.00822 0.00000 -0.02182 -0.02182 2.06313 R9 2.90122 0.00787 0.00000 0.02364 0.02364 2.92486 R10 2.10877 -0.01168 0.00000 -0.03215 -0.03215 2.07662 R11 2.10456 -0.01052 0.00000 -0.02877 -0.02877 2.07579 R12 2.86832 -0.00016 0.00000 -0.00047 -0.00047 2.86785 R13 2.10694 -0.01080 0.00000 -0.02965 -0.02965 2.07730 R14 2.10798 -0.01102 0.00000 -0.03030 -0.03030 2.07768 R15 2.54528 0.01688 0.00000 0.02812 0.02812 2.57340 R16 2.85781 -0.00435 0.00000 -0.01226 -0.01226 2.84555 R17 2.54122 0.08958 0.00000 0.14809 0.14809 2.68931 R18 2.08400 -0.00639 0.00000 -0.01693 -0.01693 2.06707 R19 2.54302 0.02189 0.00000 0.03630 0.03630 2.57932 R20 2.07909 -0.00835 0.00000 -0.02199 -0.02199 2.05710 R21 2.56784 0.09952 0.00000 0.17301 0.17301 2.74085 R22 2.08553 -0.00890 0.00000 -0.02364 -0.02364 2.06189 R23 2.87474 0.00682 0.00000 0.01971 0.01971 2.89444 R24 2.28774 0.04131 0.00000 0.03972 0.03972 2.32746 R25 2.10603 -0.01360 0.00000 -0.03728 -0.03728 2.06875 R26 2.10640 -0.01033 0.00000 -0.02834 -0.02834 2.07806 R27 2.10611 -0.01035 0.00000 -0.02837 -0.02837 2.07774 R28 2.09911 -0.01126 0.00000 -0.03056 -0.03056 2.06855 R29 2.10351 -0.00956 0.00000 -0.02611 -0.02611 2.07741 R30 2.10467 -0.00951 0.00000 -0.02601 -0.02601 2.07866 R31 2.10009 -0.01153 0.00000 -0.03134 -0.03134 2.06875 R32 2.10344 -0.00882 0.00000 -0.02408 -0.02408 2.07936 R33 2.10441 -0.00947 0.00000 -0.02590 -0.02590 2.07850 A1 1.97289 -0.00359 0.00000 -0.01626 -0.01620 1.95669 A2 1.92326 0.00338 0.00000 0.01601 0.01602 1.93928 A3 1.92149 0.00302 0.00000 0.01403 0.01404 1.93553 A4 1.87635 0.00055 0.00000 0.00422 0.00428 1.88062 A5 1.87500 0.00062 0.00000 0.00421 0.00427 1.87927 A6 1.89233 -0.00420 0.00000 -0.02346 -0.02351 1.86882 A7 2.11528 -0.00004 0.00000 -0.00013 -0.00014 2.11515 A8 1.99642 -0.00050 0.00000 -0.00169 -0.00169 1.99473 A9 2.17147 0.00054 0.00000 0.00184 0.00184 2.17330 A10 2.20707 0.00405 0.00000 0.01536 0.01536 2.22243 A11 2.06552 -0.00325 0.00000 -0.01370 -0.01370 2.05181 A12 2.01020 -0.00080 0.00000 -0.00165 -0.00165 2.00855 A13 1.93580 0.00764 0.00000 0.03017 0.03023 1.96603 A14 1.89893 -0.00047 0.00000 0.00325 0.00353 1.90246 A15 1.92907 -0.00176 0.00000 0.00010 0.00010 1.92917 A16 1.92399 -0.00519 0.00000 -0.02996 -0.03007 1.89392 A17 1.93184 -0.00245 0.00000 -0.00972 -0.00996 1.92188 A18 1.84179 0.00185 0.00000 0.00453 0.00425 1.84604 A19 1.94543 0.00741 0.00000 0.02835 0.02840 1.97383 A20 1.93682 -0.00572 0.00000 -0.03204 -0.03206 1.90476 A21 1.89809 -0.00110 0.00000 -0.00129 -0.00140 1.89670 A22 1.91189 -0.00022 0.00000 0.00342 0.00367 1.91556 A23 1.92274 -0.00278 0.00000 -0.00757 -0.00765 1.91509 A24 1.84632 0.00204 0.00000 0.00776 0.00764 1.85396 A25 2.09324 0.00221 0.00000 0.00751 0.00751 2.10075 A26 1.99596 0.00221 0.00000 0.00753 0.00753 2.00349 A27 2.19386 -0.00442 0.00000 -0.01508 -0.01508 2.17877 A28 2.22348 0.00117 0.00000 0.00446 0.00446 2.22794 A29 2.01892 -0.00001 0.00000 0.00060 0.00060 2.01952 A30 2.04078 -0.00116 0.00000 -0.00506 -0.00506 2.03572 A31 2.12762 0.01419 0.00000 0.05388 0.05388 2.18150 A32 2.09055 -0.00299 0.00000 -0.00677 -0.00677 2.08378 A33 2.06501 -0.01120 0.00000 -0.04711 -0.04711 2.01790 A34 2.13315 0.00530 0.00000 0.02013 0.02013 2.15327 A35 2.09269 -0.00576 0.00000 -0.02534 -0.02534 2.06734 A36 2.05735 0.00046 0.00000 0.00522 0.00522 2.06257 A37 2.02602 0.00239 0.00000 0.00815 0.00815 2.03417 A38 2.16149 -0.00033 0.00000 -0.00114 -0.00114 2.16034 A39 2.09568 -0.00206 0.00000 -0.00700 -0.00701 2.08867 A40 1.93601 -0.00323 0.00000 -0.01266 -0.01263 1.92338 A41 1.92895 0.00140 0.00000 0.00484 0.00486 1.93381 A42 1.93227 0.00156 0.00000 0.00645 0.00646 1.93874 A43 1.88194 0.00172 0.00000 0.01082 0.01084 1.89278 A44 1.87945 0.00215 0.00000 0.01445 0.01447 1.89392 A45 1.90369 -0.00362 0.00000 -0.02391 -0.02390 1.87979 A46 2.00662 -0.00349 0.00000 -0.01511 -0.01508 1.99154 A47 1.92658 0.00051 0.00000 0.00197 0.00198 1.92856 A48 1.91583 0.00181 0.00000 0.00748 0.00750 1.92333 A49 1.85370 0.00247 0.00000 0.01482 0.01484 1.86855 A50 1.87081 0.00123 0.00000 0.00721 0.00724 1.87805 A51 1.88556 -0.00257 0.00000 -0.01679 -0.01679 1.86878 A52 1.99386 -0.00277 0.00000 -0.01196 -0.01193 1.98193 A53 1.91769 0.00350 0.00000 0.01603 0.01605 1.93374 A54 1.91863 0.00166 0.00000 0.00777 0.00778 1.92641 A55 1.87975 -0.00023 0.00000 -0.00028 -0.00024 1.87951 A56 1.86216 0.00129 0.00000 0.00862 0.00864 1.87080 A57 1.88822 -0.00372 0.00000 -0.02162 -0.02163 1.86659 D1 -0.03286 0.00013 0.00000 0.00298 0.00298 -0.02988 D2 3.11343 -0.00010 0.00000 -0.00118 -0.00118 3.11226 D3 2.06699 0.00080 0.00000 0.00874 0.00869 2.07568 D4 -1.06990 0.00056 0.00000 0.00457 0.00453 -1.06536 D5 -2.12974 -0.00038 0.00000 -0.00138 -0.00134 -2.13109 D6 1.01655 -0.00061 0.00000 -0.00555 -0.00550 1.01105 D7 3.13936 0.00104 0.00000 0.01421 0.01420 -3.12962 D8 -0.03414 0.00108 0.00000 0.01436 0.01436 -0.01979 D9 -0.00742 0.00130 0.00000 0.01879 0.01879 0.01137 D10 3.10226 0.00133 0.00000 0.01895 0.01895 3.12121 D11 3.04631 0.00052 0.00000 0.00789 0.00790 3.05421 D12 -1.12233 0.00091 0.00000 0.01116 0.01114 -1.11119 D13 0.95381 -0.00048 0.00000 -0.00077 -0.00075 0.95306 D14 -0.09041 0.00028 0.00000 0.00358 0.00359 -0.08682 D15 2.02414 0.00067 0.00000 0.00686 0.00683 2.03097 D16 -2.18290 -0.00072 0.00000 -0.00508 -0.00506 -2.18797 D17 1.54517 0.00154 0.00000 0.01988 0.01987 1.56504 D18 -2.61890 -0.00039 0.00000 0.00383 0.00390 -2.61500 D19 -0.60426 0.00058 0.00000 0.01120 0.01114 -0.59312 D20 -1.56539 0.00155 0.00000 0.01993 0.01992 -1.54547 D21 0.55372 -0.00038 0.00000 0.00388 0.00395 0.55768 D22 2.56836 0.00059 0.00000 0.01126 0.01119 2.57955 D23 3.10277 -0.00023 0.00000 -0.00095 -0.00092 3.10185 D24 -1.04433 0.00065 0.00000 0.00067 0.00047 -1.04386 D25 0.97964 -0.00076 0.00000 -0.00878 -0.00885 0.97079 D26 0.99845 -0.00120 0.00000 -0.00493 -0.00464 0.99381 D27 3.13454 -0.00032 0.00000 -0.00331 -0.00325 3.13129 D28 -1.12468 -0.00173 0.00000 -0.01276 -0.01257 -1.13725 D29 -1.03258 0.00114 0.00000 0.01345 0.01345 -1.01913 D30 1.10351 0.00202 0.00000 0.01506 0.01484 1.11835 D31 3.12747 0.00061 0.00000 0.00561 0.00552 3.13300 D32 -1.63728 -0.00149 0.00000 -0.01395 -0.01388 -1.65116 D33 1.48814 -0.00169 0.00000 -0.01690 -0.01685 1.47129 D34 2.49554 0.00089 0.00000 0.00509 0.00504 2.50058 D35 -0.66222 0.00069 0.00000 0.00214 0.00207 -0.66016 D36 0.47150 0.00015 0.00000 -0.00194 -0.00192 0.46958 D37 -2.68627 -0.00005 0.00000 -0.00489 -0.00489 -2.69117 D38 -3.12961 -0.00123 0.00000 -0.01770 -0.01769 3.13589 D39 0.01147 -0.00144 0.00000 -0.02067 -0.02067 -0.00919 D40 0.03013 -0.00108 0.00000 -0.01465 -0.01466 0.01547 D41 -3.11197 -0.00129 0.00000 -0.01762 -0.01763 -3.12961 D42 -3.02331 -0.00015 0.00000 -0.00054 -0.00055 -3.02385 D43 -0.92712 0.00103 0.00000 0.00974 0.00973 -0.91739 D44 1.14948 -0.00069 0.00000 -0.00507 -0.00507 1.14441 D45 0.10102 -0.00028 0.00000 -0.00342 -0.00341 0.09761 D46 2.19721 0.00089 0.00000 0.00686 0.00686 2.20407 D47 -2.00937 -0.00083 0.00000 -0.00795 -0.00794 -2.01731 D48 -3.13495 -0.00037 0.00000 -0.00509 -0.00510 -3.14005 D49 0.00891 -0.00019 0.00000 -0.00261 -0.00259 0.00632 D50 0.00716 -0.00015 0.00000 -0.00209 -0.00210 0.00505 D51 -3.13216 0.00003 0.00000 0.00039 0.00040 -3.13176 D52 -3.13949 0.00008 0.00000 0.00108 0.00107 -3.13843 D53 0.00435 -0.00001 0.00000 -0.00014 -0.00015 0.00420 D54 -0.00014 -0.00009 0.00000 -0.00132 -0.00131 -0.00145 D55 -3.13949 -0.00018 0.00000 -0.00254 -0.00253 3.14117 D56 -3.13376 -0.00015 0.00000 -0.00248 -0.00249 -3.13625 D57 0.00637 0.00004 0.00000 0.00092 0.00092 0.00729 D58 0.00563 -0.00007 0.00000 -0.00132 -0.00131 0.00432 D59 -3.13742 0.00012 0.00000 0.00208 0.00209 -3.13533 D60 3.08759 0.00036 0.00000 0.00455 0.00455 3.09214 D61 -1.10917 0.00133 0.00000 0.01306 0.01305 -1.09612 D62 1.00211 -0.00125 0.00000 -0.00953 -0.00952 0.99259 D63 -0.05260 0.00017 0.00000 0.00129 0.00129 -0.05132 D64 2.03383 0.00114 0.00000 0.00979 0.00979 2.04362 D65 -2.13808 -0.00144 0.00000 -0.01279 -0.01278 -2.15087 Item Value Threshold Converged? Maximum Force 0.099520 0.000450 NO RMS Force 0.012308 0.000300 NO Maximum Displacement 0.419596 0.001800 NO RMS Displacement 0.107874 0.001200 NO Predicted change in Energy=-2.373156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078958 0.021019 -0.069122 2 6 0 -0.075198 0.024912 1.441100 3 6 0 1.074477 0.013241 2.133244 4 6 0 1.240185 0.000814 3.637954 5 6 0 1.289323 -1.432400 4.220256 6 6 0 1.510313 -1.457688 5.721468 7 6 0 2.766216 -1.593202 6.230193 8 6 0 3.150019 -1.629389 7.600109 9 6 0 4.431144 -1.766187 8.050674 10 6 0 4.782566 -1.802588 9.457382 11 6 0 6.270505 -1.954274 9.787606 12 1 0 6.422757 -1.919198 10.871133 13 1 0 6.657988 -2.912652 9.412597 14 1 0 6.862027 -1.150741 9.325744 15 8 0 3.960490 -1.721258 10.370897 16 1 0 5.233929 -1.851803 7.316702 17 1 0 2.386022 -1.548330 8.371292 18 1 0 3.569037 -1.687856 5.493293 19 6 0 0.260762 -1.297893 6.546404 20 1 0 0.443975 -1.200856 7.621219 21 1 0 -0.296248 -0.403746 6.232174 22 1 0 -0.404663 -2.161275 6.398972 23 1 0 0.353540 -1.953806 3.973651 24 1 0 2.092972 -1.989286 3.717418 25 1 0 2.175088 0.515853 3.899249 26 1 0 0.437709 0.576596 4.118708 27 1 0 2.006031 -0.018309 1.564776 28 6 0 -1.449475 0.041900 2.065434 29 1 0 -1.435298 -0.043003 3.156777 30 1 0 -1.983551 0.969180 1.809150 31 1 0 -2.054493 -0.792920 1.682291 32 1 0 0.935835 0.038395 -0.484454 33 1 0 -0.587022 -0.872634 -0.461948 34 1 0 -0.615979 0.897128 -0.462531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510231 0.000000 3 C 2.486139 1.341996 0.000000 4 C 3.934838 2.560660 1.513857 0.000000 5 C 4.731107 3.421898 2.547873 1.547770 0.000000 6 C 6.184116 4.799324 3.902427 2.557583 1.517602 7 C 7.098035 5.798909 4.714619 3.404316 2.499384 8 C 8.483350 7.146477 6.073937 4.690810 3.863211 9 C 9.458658 8.197660 7.032037 5.725086 4.965335 10 C 10.849619 9.549786 8.407744 7.047444 6.306130 11 C 11.890019 10.670019 9.458281 8.181976 7.488653 12 H 12.873458 11.615874 10.425408 9.102988 8.415657 13 H 11.995660 10.840196 9.629404 8.437262 7.614074 14 H 11.739412 10.567634 9.304980 8.079737 7.563093 15 O 11.329018 9.953752 8.899240 7.463117 6.711852 16 H 9.288952 8.138280 6.902729 5.737193 5.032276 17 H 8.931941 7.520656 6.562918 5.110507 4.295031 18 H 6.867939 5.712644 4.517354 3.423075 2.623543 19 C 6.754266 5.284582 4.675167 3.332415 2.546958 20 H 7.804343 6.321860 5.655920 4.236079 3.512090 21 H 6.319333 4.815289 4.342118 3.042084 2.760431 22 H 6.834085 5.428486 5.011268 3.873419 2.854409 23 H 4.520066 3.242369 2.788570 2.172411 1.099258 24 H 4.805881 3.733575 2.749010 2.166577 1.099463 25 H 4.590594 3.368577 2.140733 1.098902 2.164097 26 H 4.255999 2.781549 2.159840 1.098461 2.184404 27 H 2.649217 2.085349 1.091762 2.210192 3.092716 28 C 2.536745 1.509542 2.525025 3.115891 3.783891 29 H 3.500026 2.190441 2.711043 2.718761 3.238051 30 H 2.838025 2.160766 3.220309 3.830761 4.721517 31 H 2.762731 2.155141 3.262470 3.912740 4.246329 32 H 1.096635 2.174885 2.621487 4.133798 4.941911 33 H 1.100481 2.165443 3.206303 4.572832 5.075140 34 H 1.100332 2.162641 3.221327 4.589412 5.566450 6 7 8 9 10 6 C 0.000000 7 C 1.361785 0.000000 8 C 2.499481 1.423124 0.000000 9 C 3.748549 2.473066 1.364919 0.000000 10 C 4.978317 3.811070 2.478845 1.450397 0.000000 11 C 6.280088 5.006556 3.824674 2.536841 1.531673 12 H 7.131910 5.917338 4.636206 3.456143 2.168529 13 H 6.499224 5.197550 4.151834 2.850974 2.179783 14 H 6.459556 5.153045 4.121399 2.813143 2.183207 15 O 5.262131 4.311393 2.888351 2.367904 1.231638 16 H 4.070063 2.708687 2.114822 1.091105 2.188301 17 H 2.792248 2.175055 1.088570 2.081533 2.643418 18 H 2.084079 1.093847 2.148875 2.699919 4.147266 19 C 1.505799 2.542538 3.093217 4.458050 5.401410 20 H 2.193648 2.735268 2.739847 4.049882 4.749416 21 H 2.152969 3.285345 3.905150 5.245133 6.176817 22 H 2.149693 3.225782 3.789643 5.125353 6.032402 23 H 2.153863 3.323105 4.590941 5.769243 7.050564 24 H 2.153672 2.631383 4.040069 4.928887 6.341605 25 H 2.767178 3.198570 4.387359 5.247077 6.562542 26 H 2.803146 3.819468 4.933877 6.074249 7.282838 27 H 4.426696 4.982398 6.350553 7.141647 8.554883 28 C 4.937175 6.147425 7.387907 8.583353 9.842833 29 H 4.153986 5.431549 6.579130 7.831649 9.025276 30 H 5.779534 6.976512 8.163412 9.358801 10.581044 31 H 5.428141 6.675561 7.925099 9.141501 10.402733 32 H 6.409505 7.148349 8.546594 9.397984 10.817886 33 H 6.555589 7.519853 8.918235 9.921953 11.317703 34 H 6.950405 7.901491 9.250524 10.248969 11.611952 11 12 13 14 15 11 C 0.000000 12 H 1.094734 0.000000 13 H 1.099665 1.780341 0.000000 14 H 1.099491 1.780930 1.775811 0.000000 15 O 2.393887 2.520352 3.100686 3.136360 0.000000 16 H 2.681484 3.748578 2.747020 2.679261 3.311615 17 H 4.154509 4.762560 4.603844 4.593874 2.550935 18 H 5.080358 6.092487 5.138355 5.081334 4.893401 19 C 6.859537 7.553773 7.193540 7.164014 5.337975 20 H 6.261736 6.842791 6.689786 6.640732 4.494155 21 H 7.626761 8.304310 8.048049 7.833842 6.081503 22 H 7.488896 8.165323 7.715410 7.898858 5.918139 23 H 8.295334 9.187592 8.381383 8.464645 7.347716 24 H 7.368867 8.362272 7.357108 7.409478 6.915796 25 H 7.585956 8.519350 7.889743 7.361507 7.076337 26 H 8.518405 9.361892 8.882115 8.448004 7.535249 27 H 9.463014 10.475167 9.571114 9.224735 9.179745 28 C 11.100214 11.973232 11.333187 11.100251 10.067629 29 H 10.344093 11.170516 10.624098 10.398502 9.163765 30 H 11.846172 12.693632 12.147313 11.799894 10.764460 31 H 11.676921 12.552573 11.838844 11.749670 10.608191 32 H 11.744984 12.762752 11.806919 11.522751 11.405418 33 H 12.379378 13.366789 12.416058 12.303032 11.779243 34 H 12.673574 13.635522 12.843021 12.486980 12.048368 16 17 18 19 20 16 H 0.000000 17 H 3.052021 0.000000 18 H 2.474584 3.114782 0.000000 19 C 5.062862 2.812414 3.493679 0.000000 20 H 4.843565 2.110663 3.811987 1.094628 0.000000 21 H 5.818585 3.616693 4.139481 1.099317 1.764301 22 H 5.721165 3.471840 4.103007 1.099980 1.771010 23 H 5.916468 4.861548 3.566435 2.656669 3.725569 24 H 4.779054 4.683894 2.328811 3.440665 4.310507 25 H 5.161520 4.929961 3.056207 3.736542 4.449371 26 H 6.255239 5.137675 4.101516 3.072250 3.927716 27 H 6.845852 6.986703 4.545726 5.431382 6.365448 28 C 8.708032 7.550081 6.318839 4.979864 5.999695 29 H 8.065689 6.637746 5.762657 3.992610 4.980314 30 H 9.507003 8.276034 7.173840 5.711229 6.661988 31 H 9.273022 8.064215 6.851915 5.410638 6.455976 32 H 9.105191 9.112902 6.756268 7.188487 8.214596 33 H 9.764715 9.344608 7.307689 7.072240 8.155260 34 H 10.114076 9.645139 7.724529 7.396753 8.418554 21 22 23 24 25 21 H 0.000000 22 H 1.768752 0.000000 23 H 2.815287 2.549529 0.000000 24 H 3.813962 3.668581 1.758561 0.000000 25 H 3.520753 4.480039 3.069657 2.513072 0.000000 26 H 2.442642 3.661301 2.535953 3.079720 1.752238 27 H 5.218587 5.811471 3.504219 2.919962 2.400765 28 C 4.346292 4.972440 3.297726 4.404963 4.089617 29 H 3.299339 4.007632 2.741969 4.068295 3.728066 30 H 4.929002 5.775734 4.323298 5.386283 4.676356 31 H 4.893294 5.180870 3.520882 4.772264 4.951480 32 H 6.842997 7.349628 4.917583 4.806889 4.580455 33 H 6.716821 6.983271 4.661344 5.088849 5.345764 34 H 6.827414 7.515232 5.361670 5.756890 5.192356 26 27 28 29 30 26 H 0.000000 27 H 3.055505 0.000000 28 C 2.839595 3.492106 0.000000 29 H 2.194851 3.791810 1.094733 0.000000 30 H 3.369078 4.117234 1.100349 1.772342 0.000000 31 H 3.744700 4.135419 1.099896 1.766321 1.768085 32 H 4.661211 2.312548 3.491653 4.345970 3.827504 33 H 4.912510 3.400207 2.822739 3.808285 3.240441 34 H 4.711768 3.438450 2.795843 3.828123 2.652542 31 32 33 34 31 H 0.000000 32 H 3.785225 0.000000 33 H 2.599536 1.774704 0.000000 34 H 3.086397 1.773705 1.770000 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.881223 -1.161069 0.150445 2 6 0 -4.626417 -0.377168 -0.152469 3 6 0 -3.446063 -0.992950 -0.321383 4 6 0 -2.107733 -0.348430 -0.613324 5 6 0 -1.329204 0.017515 0.673365 6 6 0 0.037667 0.614143 0.392629 7 6 0 1.144825 -0.178589 0.377324 8 6 0 2.490247 0.211949 0.127119 9 6 0 3.562614 -0.632457 0.123633 10 6 0 4.921615 -0.195190 -0.132425 11 6 0 6.005479 -1.277097 -0.105300 12 1 0 6.978212 -0.844178 -0.359887 13 1 0 6.077788 -1.732435 0.893050 14 1 0 5.781659 -2.079209 -0.823214 15 8 0 5.232958 0.974135 -0.361940 16 1 0 3.390978 -1.691461 0.322533 17 1 0 2.713994 1.257705 -0.076145 18 1 0 0.972475 -1.238493 0.585654 19 6 0 0.036289 2.095038 0.119904 20 1 0 1.006400 2.492588 -0.194814 21 1 0 -0.685063 2.339833 -0.672703 22 1 0 -0.273191 2.646667 1.019839 23 1 0 -1.927234 0.722459 1.268161 24 1 0 -1.219954 -0.887477 1.288079 25 1 0 -1.496774 -1.044505 -1.204759 26 1 0 -2.238249 0.542678 -1.242219 27 1 0 -3.422875 -2.079077 -0.213057 28 6 0 -4.832950 1.115561 -0.240905 29 1 0 -3.903675 1.678668 -0.374318 30 1 0 -5.500390 1.368660 -1.078301 31 1 0 -5.311735 1.490863 0.675438 32 1 0 -5.696414 -2.241683 0.177397 33 1 0 -6.306081 -0.868976 1.122677 34 1 0 -6.654413 -0.973241 -0.609573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1949176 0.1706380 0.1616098 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 798.5760589456 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 -0.005125 0.000109 -0.000444 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.618017245 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0100 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 0.001965236 0.000330112 -0.000951672 2 6 0.000241054 -0.000245179 -0.000388863 3 6 0.000423855 -0.000417139 0.001500836 4 6 -0.001533157 0.004885873 -0.003352606 5 6 0.004376472 -0.004473853 0.002821788 6 6 0.001084585 0.000026809 0.001718426 7 6 -0.006180385 0.000447292 -0.018421689 8 6 0.009754543 -0.000528616 0.019501784 9 6 -0.010867835 0.001070674 -0.022978066 10 6 0.005907212 -0.000549110 0.023264933 11 6 0.000062253 0.000475809 0.000749072 12 1 -0.002466842 -0.000028297 -0.001594063 13 1 -0.000385357 0.001662052 -0.001216783 14 1 -0.000775731 -0.001756422 -0.001114187 15 8 0.000331214 0.000025131 -0.007201530 16 1 0.000643638 -0.000093906 0.001931685 17 1 -0.000530009 0.000098367 -0.000224254 18 1 0.000361725 -0.000788505 0.002679311 19 6 0.000144215 0.000579607 0.003758918 20 1 0.000926623 -0.000650994 -0.001617195 21 1 -0.000332320 -0.001430471 -0.000649224 22 1 -0.000116437 0.001261063 -0.000542047 23 1 0.000369635 0.001391165 0.000154685 24 1 -0.000693104 0.001407025 0.000516655 25 1 -0.000870848 -0.001070879 -0.000034371 26 1 0.000433885 -0.001874464 0.000140122 27 1 -0.000652114 -0.000220026 0.000201797 28 6 -0.000522323 -0.000188252 0.002059948 29 1 0.000765753 0.000643393 -0.000956026 30 1 -0.000222519 -0.001292498 -0.000414566 31 1 -0.000022324 0.001344461 -0.000280828 32 1 -0.000860208 -0.000101869 0.000966556 33 1 -0.000411965 0.001399762 0.000107428 34 1 -0.000348419 -0.001338115 -0.000135973 ------------------------------------------------------------------- Cartesian Forces: Max 0.023264933 RMS 0.004755437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013151373 RMS 0.002149953 Search for a local minimum. Step number 2 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.26D-02 DEPred=-2.37D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1673D-01 Trust test= 9.53D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00485 0.00530 0.00603 0.00614 Eigenvalues --- 0.00631 0.00647 0.01190 0.01241 0.01390 Eigenvalues --- 0.01539 0.02633 0.02720 0.02792 0.02805 Eigenvalues --- 0.02807 0.02813 0.02819 0.02820 0.03970 Eigenvalues --- 0.04014 0.05381 0.05399 0.06771 0.06835 Eigenvalues --- 0.06985 0.07102 0.07159 0.07166 0.07239 Eigenvalues --- 0.07255 0.09377 0.09388 0.12875 0.12893 Eigenvalues --- 0.15813 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16155 0.21731 0.21920 0.21961 0.22000 Eigenvalues --- 0.22001 0.22647 0.24792 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25077 0.28890 0.30230 Eigenvalues --- 0.30544 0.31130 0.31198 0.31334 0.31431 Eigenvalues --- 0.31992 0.32030 0.32089 0.32116 0.32128 Eigenvalues --- 0.32142 0.32200 0.32208 0.32212 0.32218 Eigenvalues --- 0.32226 0.32256 0.32273 0.32391 0.32498 Eigenvalues --- 0.32638 0.33296 0.33344 0.33363 0.33747 Eigenvalues --- 0.48915 0.55082 0.55753 0.56097 0.59633 Eigenvalues --- 1.01483 RFO step: Lambda=-2.59008798D-03 EMin= 2.99538034D-03 Quartic linear search produced a step of 0.12211. Iteration 1 RMS(Cart)= 0.06691816 RMS(Int)= 0.00093170 Iteration 2 RMS(Cart)= 0.00165932 RMS(Int)= 0.00001934 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85392 0.00001 -0.00030 0.00020 -0.00010 2.85382 R2 2.07234 -0.00116 -0.00397 -0.00191 -0.00588 2.06646 R3 2.07961 -0.00099 -0.00305 -0.00178 -0.00483 2.07478 R4 2.07933 -0.00085 -0.00305 -0.00130 -0.00435 2.07498 R5 2.53601 -0.00050 -0.00070 -0.00059 -0.00129 2.53472 R6 2.85262 0.00018 -0.00014 0.00070 0.00056 2.85318 R7 2.86078 -0.00174 0.00113 -0.00674 -0.00561 2.85516 R8 2.06313 -0.00066 -0.00266 -0.00076 -0.00343 2.05970 R9 2.92486 0.00235 0.00289 0.00752 0.01041 2.93527 R10 2.07662 -0.00125 -0.00393 -0.00227 -0.00619 2.07043 R11 2.07579 -0.00124 -0.00351 -0.00241 -0.00592 2.06987 R12 2.86785 -0.00229 -0.00006 -0.00828 -0.00834 2.85951 R13 2.07730 -0.00101 -0.00362 -0.00158 -0.00520 2.07210 R14 2.07768 -0.00146 -0.00370 -0.00309 -0.00679 2.07089 R15 2.57340 -0.00555 0.00343 -0.01310 -0.00967 2.56373 R16 2.84555 -0.00002 -0.00150 0.00071 -0.00078 2.84476 R17 2.68931 0.01114 0.01808 0.01176 0.02984 2.71916 R18 2.06707 -0.00147 -0.00207 -0.00380 -0.00587 2.06121 R19 2.57932 -0.00986 0.00443 -0.02222 -0.01779 2.56154 R20 2.05710 0.00022 -0.00268 0.00217 -0.00052 2.05658 R21 2.74085 0.01315 0.02113 0.01552 0.03664 2.77750 R22 2.06189 -0.00082 -0.00289 -0.00119 -0.00408 2.05781 R23 2.89444 -0.00418 0.00241 -0.01664 -0.01423 2.88021 R24 2.32746 -0.00556 0.00485 -0.00915 -0.00430 2.32316 R25 2.06875 -0.00192 -0.00455 -0.00423 -0.00879 2.05996 R26 2.07806 -0.00117 -0.00346 -0.00221 -0.00567 2.07239 R27 2.07774 -0.00123 -0.00346 -0.00243 -0.00589 2.07184 R28 2.06855 -0.00149 -0.00373 -0.00311 -0.00684 2.06170 R29 2.07741 -0.00081 -0.00319 -0.00110 -0.00428 2.07312 R30 2.07866 -0.00085 -0.00318 -0.00123 -0.00441 2.07425 R31 2.06875 -0.00099 -0.00383 -0.00137 -0.00519 2.06355 R32 2.07936 -0.00088 -0.00294 -0.00149 -0.00443 2.07493 R33 2.07850 -0.00091 -0.00316 -0.00146 -0.00462 2.07388 A1 1.95669 -0.00071 -0.00198 -0.00184 -0.00381 1.95288 A2 1.93928 0.00024 0.00196 -0.00048 0.00147 1.94075 A3 1.93553 0.00064 0.00171 0.00287 0.00459 1.94012 A4 1.88062 0.00047 0.00052 0.00459 0.00512 1.88575 A5 1.87927 0.00041 0.00052 0.00510 0.00563 1.88489 A6 1.86882 -0.00108 -0.00287 -0.01044 -0.01331 1.85551 A7 2.11515 -0.00041 -0.00002 -0.00180 -0.00186 2.11329 A8 1.99473 0.00122 -0.00021 0.00552 0.00528 2.00001 A9 2.17330 -0.00081 0.00022 -0.00371 -0.00352 2.16978 A10 2.22243 0.00013 0.00188 -0.00024 0.00164 2.22406 A11 2.05181 -0.00022 -0.00167 -0.00056 -0.00223 2.04958 A12 2.00855 0.00009 -0.00020 0.00090 0.00069 2.00924 A13 1.96603 0.00038 0.00369 -0.00068 0.00303 1.96905 A14 1.90246 0.00024 0.00043 0.00272 0.00318 1.90564 A15 1.92917 0.00051 0.00001 0.00792 0.00794 1.93710 A16 1.89392 -0.00080 -0.00367 -0.00836 -0.01206 1.88186 A17 1.92188 -0.00082 -0.00122 -0.00680 -0.00807 1.91381 A18 1.84604 0.00048 0.00052 0.00538 0.00578 1.85182 A19 1.97383 0.00044 0.00347 -0.00088 0.00256 1.97639 A20 1.90476 -0.00110 -0.00391 -0.01275 -0.01669 1.88808 A21 1.89670 -0.00017 -0.00017 0.00158 0.00137 1.89807 A22 1.91556 0.00014 0.00045 -0.00220 -0.00177 1.91379 A23 1.91509 0.00015 -0.00093 0.00738 0.00641 1.92150 A24 1.85396 0.00055 0.00093 0.00737 0.00829 1.86225 A25 2.10075 -0.00152 0.00092 -0.00723 -0.00632 2.09443 A26 2.00349 0.00305 0.00092 0.01306 0.01398 2.01746 A27 2.17877 -0.00153 -0.00184 -0.00586 -0.00770 2.17107 A28 2.22794 -0.00316 0.00054 -0.01616 -0.01562 2.21232 A29 2.01952 0.00393 0.00007 0.02415 0.02422 2.04375 A30 2.03572 -0.00078 -0.00062 -0.00800 -0.00862 2.02710 A31 2.18150 -0.00138 0.00658 -0.01016 -0.00358 2.17792 A32 2.08378 0.00014 -0.00083 0.00020 -0.00063 2.08315 A33 2.01790 0.00125 -0.00575 0.00996 0.00421 2.02210 A34 2.15327 -0.00589 0.00246 -0.03088 -0.02842 2.12485 A35 2.06734 0.00487 -0.00309 0.02951 0.02642 2.09376 A36 2.06257 0.00102 0.00064 0.00137 0.00201 2.06457 A37 2.03417 0.00006 0.00099 -0.00024 0.00075 2.03491 A38 2.16034 -0.00537 -0.00014 -0.02376 -0.02390 2.13645 A39 2.08867 0.00531 -0.00086 0.02399 0.02314 2.11181 A40 1.92338 -0.00253 -0.00154 -0.01319 -0.01473 1.90865 A41 1.93381 -0.00030 0.00059 -0.00459 -0.00403 1.92978 A42 1.93874 -0.00017 0.00079 -0.00283 -0.00206 1.93667 A43 1.89278 0.00184 0.00132 0.01470 0.01602 1.90880 A44 1.89392 0.00204 0.00177 0.01765 0.01943 1.91335 A45 1.87979 -0.00074 -0.00292 -0.01074 -0.01371 1.86608 A46 1.99154 -0.00151 -0.00184 -0.00733 -0.00916 1.98238 A47 1.92856 0.00029 0.00024 0.00162 0.00187 1.93043 A48 1.92333 0.00039 0.00092 0.00029 0.00121 1.92454 A49 1.86855 0.00119 0.00181 0.01107 0.01289 1.88144 A50 1.87805 0.00070 0.00088 0.00505 0.00594 1.88398 A51 1.86878 -0.00101 -0.00205 -0.01077 -0.01282 1.85595 A52 1.98193 -0.00096 -0.00146 -0.00410 -0.00555 1.97638 A53 1.93374 0.00041 0.00196 0.00014 0.00211 1.93585 A54 1.92641 0.00045 0.00095 0.00266 0.00361 1.93002 A55 1.87951 0.00032 -0.00003 0.00239 0.00237 1.88188 A56 1.87080 0.00078 0.00106 0.00836 0.00942 1.88023 A57 1.86659 -0.00100 -0.00264 -0.00965 -0.01229 1.85430 D1 -0.02988 0.00020 0.00036 0.01461 0.01499 -0.01488 D2 3.11226 0.00002 -0.00014 0.00014 -0.00002 3.11224 D3 2.07568 0.00049 0.00106 0.01889 0.01996 2.09564 D4 -1.06536 0.00031 0.00055 0.00441 0.00495 -1.06042 D5 -2.13109 -0.00028 -0.00016 0.00736 0.00722 -2.12387 D6 1.01105 -0.00047 -0.00067 -0.00711 -0.00779 1.00325 D7 -3.12962 0.00031 0.00173 0.00698 0.00874 -3.12088 D8 -0.01979 0.00038 0.00175 0.01109 0.01287 -0.00692 D9 0.01137 0.00051 0.00229 0.02300 0.02527 0.03664 D10 3.12121 0.00058 0.00231 0.02711 0.02939 -3.13258 D11 3.05421 0.00049 0.00096 0.03589 0.03686 3.09106 D12 -1.11119 0.00053 0.00136 0.03619 0.03755 -1.07363 D13 0.95306 -0.00017 -0.00009 0.02600 0.02591 0.97898 D14 -0.08682 0.00030 0.00044 0.02086 0.02129 -0.06553 D15 2.03097 0.00034 0.00083 0.02116 0.02199 2.05296 D16 -2.18797 -0.00036 -0.00062 0.01097 0.01035 -2.17762 D17 1.56504 0.00060 0.00243 0.07071 0.07314 1.63818 D18 -2.61500 0.00000 0.00048 0.06158 0.06205 -2.55294 D19 -0.59312 0.00101 0.00136 0.07413 0.07549 -0.51763 D20 -1.54547 0.00053 0.00243 0.06670 0.06914 -1.47633 D21 0.55768 -0.00006 0.00048 0.05758 0.05805 0.61573 D22 2.57955 0.00095 0.00137 0.07013 0.07149 2.65105 D23 3.10185 0.00016 -0.00011 0.01312 0.01301 3.11486 D24 -1.04386 -0.00016 0.00006 0.00043 0.00049 -1.04337 D25 0.97079 -0.00020 -0.00108 0.00317 0.00209 0.97288 D26 0.99381 0.00016 -0.00057 0.01587 0.01535 1.00915 D27 3.13129 -0.00017 -0.00040 0.00319 0.00283 3.13411 D28 -1.13725 -0.00020 -0.00153 0.00592 0.00443 -1.13283 D29 -1.01913 0.00048 0.00164 0.01785 0.01946 -0.99967 D30 1.11835 0.00016 0.00181 0.00516 0.00694 1.12529 D31 3.13300 0.00012 0.00067 0.00790 0.00854 3.14154 D32 -1.65116 -0.00071 -0.00169 -0.05534 -0.05704 -1.70819 D33 1.47129 -0.00074 -0.00206 -0.05732 -0.05939 1.41190 D34 2.50058 0.00031 0.00062 -0.03670 -0.03608 2.46450 D35 -0.66016 0.00028 0.00025 -0.03868 -0.03843 -0.69859 D36 0.46958 -0.00052 -0.00023 -0.04861 -0.04883 0.42074 D37 -2.69117 -0.00055 -0.00060 -0.05059 -0.05119 -2.74235 D38 3.13589 -0.00062 -0.00216 -0.02517 -0.02730 3.10859 D39 -0.00919 -0.00072 -0.00252 -0.02891 -0.03144 -0.04063 D40 0.01547 -0.00064 -0.00179 -0.02320 -0.02498 -0.00951 D41 -3.12961 -0.00074 -0.00215 -0.02694 -0.02912 3.12446 D42 -3.02385 -0.00020 -0.00007 -0.00582 -0.00588 -3.02973 D43 -0.91739 0.00050 0.00119 0.00464 0.00582 -0.91157 D44 1.14441 -0.00034 -0.00062 -0.00746 -0.00807 1.13634 D45 0.09761 -0.00023 -0.00042 -0.00790 -0.00832 0.08929 D46 2.20407 0.00047 0.00084 0.00256 0.00339 2.20746 D47 -2.01731 -0.00037 -0.00097 -0.00954 -0.01051 -2.02782 D48 -3.14005 -0.00012 -0.00062 -0.00459 -0.00520 3.13793 D49 0.00632 -0.00012 -0.00032 -0.00449 -0.00479 0.00153 D50 0.00505 -0.00002 -0.00026 -0.00087 -0.00115 0.00391 D51 -3.13176 -0.00002 0.00005 -0.00078 -0.00074 -3.13250 D52 -3.13843 -0.00002 0.00013 -0.00068 -0.00055 -3.13897 D53 0.00420 -0.00005 -0.00002 -0.00185 -0.00187 0.00232 D54 -0.00145 -0.00002 -0.00016 -0.00080 -0.00095 -0.00240 D55 3.14117 -0.00005 -0.00031 -0.00197 -0.00228 3.13890 D56 -3.13625 -0.00008 -0.00030 -0.00405 -0.00432 -3.14057 D57 0.00729 -0.00004 0.00011 -0.00045 -0.00036 0.00692 D58 0.00432 -0.00005 -0.00016 -0.00287 -0.00300 0.00132 D59 -3.13533 -0.00001 0.00026 0.00074 0.00095 -3.13438 D60 3.09214 0.00017 0.00056 0.00967 0.01024 3.10237 D61 -1.09612 0.00063 0.00159 0.01648 0.01808 -1.07804 D62 0.99259 -0.00061 -0.00116 -0.00190 -0.00302 0.98957 D63 -0.05132 0.00012 0.00016 0.00616 0.00629 -0.04503 D64 2.04362 0.00058 0.00120 0.01298 0.01413 2.05775 D65 -2.15087 -0.00066 -0.00156 -0.00541 -0.00696 -2.15783 Item Value Threshold Converged? Maximum Force 0.013151 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.209593 0.001800 NO RMS Displacement 0.066697 0.001200 NO Predicted change in Energy=-1.420464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127050 0.022105 -0.072448 2 6 0 -0.114118 0.034582 1.437624 3 6 0 1.039705 -0.002541 2.120587 4 6 0 1.218668 -0.021199 3.620722 5 6 0 1.347591 -1.458983 4.194159 6 6 0 1.564100 -1.487382 5.691509 7 6 0 2.817159 -1.623799 6.193289 8 6 0 3.192427 -1.630629 7.582391 9 6 0 4.460168 -1.774115 8.040258 10 6 0 4.767898 -1.774541 9.477471 11 6 0 6.233272 -1.942754 9.861383 12 1 0 6.331540 -1.886171 10.945554 13 1 0 6.614645 -2.909656 9.511634 14 1 0 6.852524 -1.167760 9.394536 15 8 0 3.898003 -1.652862 10.337594 16 1 0 5.282418 -1.893425 7.336358 17 1 0 2.422654 -1.518914 8.343547 18 1 0 3.628965 -1.748281 5.475518 19 6 0 0.324705 -1.327668 6.530898 20 1 0 0.529106 -1.241835 7.599142 21 1 0 -0.237061 -0.436634 6.224311 22 1 0 -0.347575 -2.182623 6.382850 23 1 0 0.433780 -2.010599 3.943167 24 1 0 2.173099 -1.968751 3.684646 25 1 0 2.130896 0.526812 3.881335 26 1 0 0.396531 0.502362 4.120438 27 1 0 1.963374 -0.048598 1.543785 28 6 0 -1.479737 0.110818 2.077061 29 1 0 -1.447785 0.067909 3.167735 30 1 0 -1.994794 1.037719 1.792124 31 1 0 -2.115416 -0.713157 1.728676 32 1 0 0.883836 -0.004012 -0.488643 33 1 0 -0.675978 -0.847258 -0.457574 34 1 0 -0.635526 0.909586 -0.471824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510179 0.000000 3 C 2.484216 1.341314 0.000000 4 C 3.930946 2.558387 1.510887 0.000000 5 C 4.751013 3.459164 2.552590 1.553278 0.000000 6 C 6.193686 4.819578 3.902721 2.560699 1.513188 7 C 7.115956 5.827432 4.730192 3.426602 2.486627 8 C 8.505705 7.173864 6.092305 4.709651 3.861735 9 C 9.491311 8.233484 7.062617 5.754332 4.957814 10 C 10.880690 9.578421 8.435825 7.069141 6.301703 11 C 11.958067 10.731214 9.521423 8.233133 7.498089 12 H 12.913221 11.646310 10.460957 9.125390 8.402593 13 H 12.078920 10.914872 9.703548 8.494857 7.623768 14 H 11.821760 10.643880 9.383865 8.148120 7.578457 15 O 11.286077 9.907272 8.855090 7.413335 6.654620 16 H 9.371340 8.224043 6.984291 5.815947 5.054207 17 H 8.927749 7.519330 6.552645 5.098805 4.286813 18 H 6.929780 5.787388 4.583387 3.497515 2.632535 19 C 6.755009 5.290532 4.660260 3.312878 2.554190 20 H 7.802652 6.325132 5.640136 4.218208 3.508701 21 H 6.314405 4.811396 4.319620 3.011712 2.770890 22 H 6.824978 5.424552 4.984394 3.841123 2.861400 23 H 4.535590 3.280351 2.778712 2.162807 1.096508 24 H 4.834248 3.780716 2.756237 2.169789 1.095870 25 H 4.580988 3.354714 2.138024 1.095625 2.157500 26 H 4.252656 2.770754 2.160557 1.095328 2.181014 27 H 2.643308 2.081865 1.089948 2.206582 3.064777 28 C 2.541264 1.509837 2.522366 3.111544 3.865250 29 H 3.499318 2.184734 2.699831 2.706125 3.346502 30 H 2.827821 2.160763 3.224626 3.845961 4.814024 31 H 2.781773 2.156158 3.257814 3.895479 4.315933 32 H 1.093522 2.169771 2.613882 4.123019 4.925510 33 H 1.097924 2.164510 3.209989 4.572150 5.109566 34 H 1.098031 2.164137 3.218536 4.588391 5.595916 6 7 8 9 10 6 C 0.000000 7 C 1.356668 0.000000 8 C 2.499480 1.438915 0.000000 9 C 3.739793 2.476564 1.355507 0.000000 10 C 4.967926 3.822820 2.468633 1.469788 0.000000 11 C 6.276654 5.022597 3.812869 2.547319 1.524141 12 H 7.105808 5.916395 4.607624 3.457648 2.147721 13 H 6.490318 5.204396 4.131521 2.845377 2.167978 14 H 6.463899 5.171085 4.110283 2.815155 2.172723 15 O 5.201979 4.283028 2.844200 2.368223 1.229363 16 H 4.086109 2.730715 2.120768 1.088946 2.205273 17 H 2.787725 2.188662 1.088296 2.075711 2.617499 18 H 2.092460 1.090743 2.154837 2.696194 4.160948 19 C 1.505384 2.532588 3.069406 4.424878 5.350136 20 H 2.184164 2.712472 2.691602 3.991386 4.666825 21 H 2.152238 3.276977 3.877034 5.210613 6.117406 22 H 2.148444 3.219279 3.778255 5.101792 5.992602 23 H 2.146644 3.300479 4.582408 5.749251 7.033408 24 H 2.151766 2.612871 4.042990 4.923406 6.350395 25 H 2.766761 3.231286 4.413526 5.293053 6.600510 26 H 2.791158 3.831019 4.934754 6.087732 7.279487 27 H 4.408303 4.982780 6.362245 7.170465 8.589972 28 C 4.988328 6.198027 7.427678 8.625263 9.866792 29 H 4.226088 5.495963 6.626145 7.876450 9.046663 30 H 5.852099 7.043353 8.219156 9.413401 10.616372 31 H 5.462811 6.715082 7.954931 9.176056 10.418750 32 H 6.391981 7.142105 8.550851 9.416240 10.841777 33 H 6.575632 7.552417 8.956521 9.972574 11.366651 34 H 6.969253 7.922298 9.272341 10.277349 11.635721 11 12 13 14 15 11 C 0.000000 12 H 1.090084 0.000000 13 H 1.096663 1.784319 0.000000 14 H 1.096373 1.786951 1.761959 0.000000 15 O 2.400895 2.519157 3.105138 3.139088 0.000000 16 H 2.698575 3.758590 2.745793 2.688479 3.313893 17 H 4.123625 4.710065 4.568521 4.566359 2.484114 18 H 5.104513 6.102804 5.152990 5.107547 4.870448 19 C 6.810407 7.475506 7.137985 7.130106 5.231171 20 H 6.176289 6.729182 6.593409 6.573777 4.360909 21 H 7.573765 8.218140 7.991759 7.800454 5.957941 22 H 7.447502 8.094241 7.667489 7.870300 5.826284 23 H 8.286374 9.156008 8.367749 8.463337 7.281313 24 H 7.391736 8.367809 7.386909 7.425729 6.880174 25 H 7.660889 8.565692 7.975812 7.453906 7.039667 26 H 8.544272 9.354765 8.909085 8.502073 7.453745 27 H 9.539513 10.528572 9.659534 9.316148 9.145902 28 C 11.149140 11.985582 11.398033 11.162740 10.013343 29 H 10.384910 11.172771 10.682403 10.449644 9.107436 30 H 11.903665 12.714647 12.218635 11.871640 10.723308 31 H 11.719788 12.556984 11.900126 11.806609 10.543136 32 H 11.810937 12.804720 11.886567 11.604170 11.358314 33 H 12.466705 13.424455 12.521653 12.403432 11.751849 34 H 12.731513 13.664289 12.915922 12.559113 11.998439 16 17 18 19 20 16 H 0.000000 17 H 3.054985 0.000000 18 H 2.493531 3.119837 0.000000 19 C 5.054480 2.779148 3.494121 0.000000 20 H 4.804956 2.053396 3.791490 1.091006 0.000000 21 H 5.815800 3.568834 4.150574 1.097050 1.767915 22 H 5.717485 3.458180 4.101802 1.097645 1.770034 23 H 5.919186 4.853938 3.553325 2.678553 3.737144 24 H 4.796722 4.687215 2.318486 3.453795 4.307482 25 H 5.265626 4.917463 3.156212 3.704268 4.417684 26 H 6.320904 5.101507 4.165365 3.027290 3.893736 27 H 6.926280 6.972054 4.595829 5.403013 6.336269 28 C 8.797950 7.559994 6.411286 5.016165 6.029801 29 H 8.155973 6.654873 5.864965 4.049719 5.026023 30 H 9.606661 8.304899 7.277077 5.781963 6.729628 31 H 9.357728 8.062247 6.936009 5.421544 6.460291 32 H 9.173224 9.092330 6.793337 7.165099 8.189646 33 H 9.866222 9.354804 7.385524 7.076079 8.155893 34 H 10.190517 9.641620 7.785950 7.413870 8.433593 21 22 23 24 25 21 H 0.000000 22 H 1.756652 0.000000 23 H 2.851493 2.567520 0.000000 24 H 3.821799 3.698627 1.758924 0.000000 25 H 3.467706 4.443133 3.053274 2.503658 0.000000 26 H 2.389442 3.589059 2.519482 3.074493 1.750940 27 H 5.186503 5.771577 3.456319 2.883446 2.413152 28 C 4.363900 5.008141 3.412375 4.500238 4.057724 29 H 3.326120 4.075822 2.908914 4.186405 3.677877 30 H 4.990753 5.844543 4.451651 5.476480 4.652650 31 H 4.880103 5.190946 3.617419 4.877878 4.919617 32 H 6.819627 7.313011 4.885681 4.789440 4.575330 33 H 6.708863 6.977281 4.685237 5.151017 5.347219 34 H 6.841733 7.525372 5.400282 5.783550 5.172002 26 27 28 29 30 26 H 0.000000 27 H 3.065566 0.000000 28 C 2.801621 3.487808 0.000000 29 H 2.120825 3.779787 1.091985 0.000000 30 H 3.380250 4.112037 1.098007 1.769760 0.000000 31 H 3.675308 4.136707 1.097449 1.768243 1.756172 32 H 4.662350 2.301771 3.490344 4.337133 3.817540 33 H 4.891825 3.407268 2.826360 3.817863 3.217694 34 H 4.724389 3.425650 2.801346 3.822901 2.643765 31 32 33 34 31 H 0.000000 32 H 3.796696 0.000000 33 H 2.621003 1.773429 0.000000 34 H 3.108950 1.772965 1.757368 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.903804 -1.124770 0.125745 2 6 0 -4.645977 -0.342820 -0.169322 3 6 0 -3.465903 -0.961640 -0.322980 4 6 0 -2.123259 -0.324233 -0.594640 5 6 0 -1.310561 -0.055810 0.701564 6 6 0 0.051322 0.548772 0.437947 7 6 0 1.151733 -0.244243 0.410162 8 6 0 2.503153 0.167500 0.137016 9 6 0 3.576154 -0.660684 0.123575 10 6 0 4.930820 -0.166651 -0.161184 11 6 0 6.050908 -1.200196 -0.147255 12 1 0 6.991823 -0.716878 -0.410634 13 1 0 6.141906 -1.656361 0.845873 14 1 0 5.843806 -2.012601 -0.853753 15 8 0 5.164882 1.017529 -0.394136 16 1 0 3.446279 -1.722434 0.327595 17 1 0 2.709544 1.215186 -0.073092 18 1 0 1.005826 -1.304140 0.622413 19 6 0 0.066908 2.033776 0.191568 20 1 0 1.044897 2.417049 -0.103275 21 1 0 -0.649443 2.302224 -0.594750 22 1 0 -0.249259 2.572315 1.094252 23 1 0 -1.895836 0.617568 1.339016 24 1 0 -1.204329 -0.997387 1.252091 25 1 0 -1.530157 -0.991018 -1.230267 26 1 0 -2.238432 0.608599 -1.157048 27 1 0 -3.450702 -2.046610 -0.220051 28 6 0 -4.847057 1.148724 -0.289626 29 1 0 -3.916976 1.697064 -0.453038 30 1 0 -5.527606 1.386981 -1.117699 31 1 0 -5.316069 1.549252 0.618118 32 1 0 -5.713200 -2.200454 0.174386 33 1 0 -6.349237 -0.814795 1.080178 34 1 0 -6.668505 -0.950145 -0.642637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2444520 0.1698740 0.1614166 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 798.7552772007 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.71D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999937 -0.011243 -0.000353 -0.000166 Ang= -1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.619727714 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0099 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 0.000411571 0.000359003 0.000646118 2 6 -0.001153736 0.001444778 -0.000583580 3 6 -0.000090665 -0.000652274 0.002167638 4 6 0.000085891 0.001376905 -0.001505465 5 6 0.000004157 -0.001134624 0.000857428 6 6 0.001282373 0.000757837 -0.000094391 7 6 -0.002063817 -0.000453694 -0.003276465 8 6 0.002631369 -0.000675512 0.004772495 9 6 -0.003088244 0.000314233 -0.007364723 10 6 -0.000986239 -0.000038576 0.007684789 11 6 -0.002150018 0.000374339 0.000022986 12 1 0.000462367 -0.000011090 0.001037177 13 1 -0.000039760 -0.000687016 -0.000427426 14 1 0.000078029 0.000605905 -0.000417046 15 8 0.003320320 -0.000234072 -0.003093318 16 1 0.000772430 -0.000041411 0.000389474 17 1 0.000138922 0.000137879 -0.000262210 18 1 0.000603622 0.000177129 0.000515469 19 6 0.000197767 0.000747754 0.000135585 20 1 -0.000132703 -0.000033768 0.000176032 21 1 -0.000463140 0.000466759 0.000034559 22 1 -0.000337772 -0.000691331 -0.000239492 23 1 -0.000859157 -0.000784478 -0.000601487 24 1 0.000648812 0.000121907 -0.000188440 25 1 0.000767707 0.000991720 0.000213265 26 1 -0.000392008 -0.000434934 0.000250960 27 1 0.000629831 -0.001072118 -0.000171231 28 6 0.000467958 -0.000755578 0.000021628 29 1 -0.000122021 0.000035588 0.000411946 30 1 -0.000054354 0.000639019 -0.000469592 31 1 -0.000482761 -0.000698389 -0.000092879 32 1 0.000644579 -0.000118788 -0.000281881 33 1 -0.000396560 -0.000707137 -0.000101265 34 1 -0.000334751 0.000674034 -0.000166658 ------------------------------------------------------------------- Cartesian Forces: Max 0.007684789 RMS 0.001496258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004844380 RMS 0.000774405 Search for a local minimum. Step number 3 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.71D-03 DEPred=-1.42D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 8.4853D-01 7.6700D-01 Trust test= 1.20D+00 RLast= 2.56D-01 DXMaxT set to 7.67D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00484 0.00508 0.00597 0.00604 Eigenvalues --- 0.00614 0.00634 0.01181 0.01246 0.01361 Eigenvalues --- 0.01538 0.02632 0.02722 0.02788 0.02806 Eigenvalues --- 0.02807 0.02813 0.02819 0.02873 0.04007 Eigenvalues --- 0.04024 0.05409 0.05437 0.06777 0.06833 Eigenvalues --- 0.06969 0.07065 0.07164 0.07227 0.07244 Eigenvalues --- 0.07273 0.09269 0.09372 0.12840 0.12894 Eigenvalues --- 0.15230 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16100 Eigenvalues --- 0.16394 0.20919 0.21943 0.21972 0.22000 Eigenvalues --- 0.22375 0.22785 0.24633 0.24996 0.24998 Eigenvalues --- 0.24999 0.25028 0.26088 0.28587 0.29833 Eigenvalues --- 0.30539 0.31130 0.31200 0.31326 0.31345 Eigenvalues --- 0.31995 0.32031 0.32087 0.32116 0.32130 Eigenvalues --- 0.32171 0.32199 0.32207 0.32214 0.32217 Eigenvalues --- 0.32227 0.32264 0.32274 0.32454 0.32494 Eigenvalues --- 0.33177 0.33297 0.33344 0.33733 0.34633 Eigenvalues --- 0.42620 0.55185 0.55796 0.56321 0.59982 Eigenvalues --- 1.01859 RFO step: Lambda=-5.02028560D-04 EMin= 2.99997721D-03 Quartic linear search produced a step of 0.21190. Iteration 1 RMS(Cart)= 0.03655261 RMS(Int)= 0.00049951 Iteration 2 RMS(Cart)= 0.00072042 RMS(Int)= 0.00001041 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85382 -0.00010 -0.00002 -0.00043 -0.00045 2.85337 R2 2.06646 0.00071 -0.00125 0.00229 0.00104 2.06750 R3 2.07478 0.00079 -0.00102 0.00271 0.00168 2.07646 R4 2.07498 0.00076 -0.00092 0.00256 0.00164 2.07661 R5 2.53472 0.00122 -0.00027 0.00256 0.00228 2.53700 R6 2.85318 0.00008 0.00012 0.00024 0.00036 2.85354 R7 2.85516 -0.00132 -0.00119 -0.00448 -0.00567 2.84949 R8 2.05970 0.00067 -0.00073 0.00215 0.00142 2.06113 R9 2.93527 0.00088 0.00221 0.00350 0.00570 2.94098 R10 2.07043 0.00119 -0.00131 0.00413 0.00282 2.07325 R11 2.06987 0.00020 -0.00125 0.00050 -0.00076 2.06911 R12 2.85951 -0.00038 -0.00177 -0.00099 -0.00276 2.85675 R13 2.07210 0.00125 -0.00110 0.00434 0.00324 2.07534 R14 2.07089 0.00052 -0.00144 0.00171 0.00027 2.07117 R15 2.56373 -0.00040 -0.00205 0.00030 -0.00175 2.56198 R16 2.84476 0.00072 -0.00017 0.00254 0.00237 2.84713 R17 2.71916 0.00256 0.00632 0.00654 0.01287 2.73202 R18 2.06121 0.00009 -0.00124 0.00033 -0.00092 2.06029 R19 2.56154 -0.00229 -0.00377 -0.00308 -0.00684 2.55469 R20 2.05658 -0.00027 -0.00011 -0.00138 -0.00149 2.05509 R21 2.77750 0.00484 0.00776 0.01207 0.01984 2.79734 R22 2.05781 0.00034 -0.00086 0.00096 0.00009 2.05790 R23 2.88021 -0.00156 -0.00302 -0.00486 -0.00788 2.87233 R24 2.32316 -0.00454 -0.00091 -0.00443 -0.00534 2.31782 R25 2.05996 0.00107 -0.00186 0.00374 0.00188 2.06184 R26 2.07239 0.00073 -0.00120 0.00246 0.00125 2.07365 R27 2.07184 0.00065 -0.00125 0.00218 0.00093 2.07277 R28 2.06170 0.00014 -0.00145 0.00030 -0.00115 2.06056 R29 2.07312 0.00061 -0.00091 0.00195 0.00104 2.07417 R30 2.07425 0.00078 -0.00093 0.00261 0.00167 2.07592 R31 2.06355 0.00041 -0.00110 0.00115 0.00005 2.06360 R32 2.07493 0.00069 -0.00094 0.00230 0.00136 2.07630 R33 2.07388 0.00083 -0.00098 0.00283 0.00185 2.07572 A1 1.95288 0.00010 -0.00081 0.00062 -0.00019 1.95269 A2 1.94075 -0.00027 0.00031 -0.00200 -0.00169 1.93906 A3 1.94012 -0.00011 0.00097 -0.00056 0.00042 1.94053 A4 1.88575 0.00004 0.00109 -0.00026 0.00083 1.88658 A5 1.88489 0.00008 0.00119 0.00083 0.00202 1.88691 A6 1.85551 0.00018 -0.00282 0.00148 -0.00134 1.85417 A7 2.11329 -0.00076 -0.00039 -0.00349 -0.00390 2.10939 A8 2.00001 -0.00016 0.00112 -0.00110 -0.00000 2.00001 A9 2.16978 0.00093 -0.00075 0.00476 0.00399 2.17377 A10 2.22406 0.00127 0.00035 0.00709 0.00743 2.23150 A11 2.04958 -0.00041 -0.00047 -0.00206 -0.00254 2.04704 A12 2.00924 -0.00086 0.00015 -0.00522 -0.00508 2.00417 A13 1.96905 -0.00116 0.00064 -0.00648 -0.00584 1.96321 A14 1.90564 0.00022 0.00067 0.00095 0.00162 1.90726 A15 1.93710 0.00054 0.00168 0.00234 0.00400 1.94111 A16 1.88186 0.00049 -0.00256 0.00333 0.00078 1.88263 A17 1.91381 0.00009 -0.00171 -0.00107 -0.00279 1.91102 A18 1.85182 -0.00012 0.00122 0.00148 0.00268 1.85450 A19 1.97639 -0.00046 0.00054 -0.00235 -0.00182 1.97457 A20 1.88808 0.00005 -0.00354 0.00192 -0.00161 1.88646 A21 1.89807 0.00002 0.00029 -0.00306 -0.00278 1.89529 A22 1.91379 0.00043 -0.00038 0.00637 0.00599 1.91978 A23 1.92150 0.00002 0.00136 -0.00320 -0.00185 1.91965 A24 1.86225 -0.00003 0.00176 0.00051 0.00226 1.86450 A25 2.09443 -0.00065 -0.00134 -0.00244 -0.00381 2.09062 A26 2.01746 -0.00026 0.00296 -0.00185 0.00108 2.01855 A27 2.17107 0.00091 -0.00163 0.00459 0.00293 2.17400 A28 2.21232 0.00107 -0.00331 0.00690 0.00359 2.21591 A29 2.04375 0.00026 0.00513 0.00154 0.00667 2.05042 A30 2.02710 -0.00133 -0.00183 -0.00842 -0.01025 2.01685 A31 2.17792 -0.00074 -0.00076 -0.00254 -0.00331 2.17461 A32 2.08315 0.00027 -0.00013 0.00118 0.00104 2.08420 A33 2.02210 0.00047 0.00089 0.00139 0.00228 2.02438 A34 2.12485 -0.00117 -0.00602 -0.00411 -0.01013 2.11472 A35 2.09376 0.00140 0.00560 0.00702 0.01261 2.10637 A36 2.06457 -0.00024 0.00043 -0.00291 -0.00248 2.06209 A37 2.03491 0.00009 0.00016 0.00059 0.00074 2.03565 A38 2.13645 0.00009 -0.00506 0.00193 -0.00315 2.13330 A39 2.11181 -0.00019 0.00490 -0.00247 0.00242 2.11423 A40 1.90865 0.00077 -0.00312 0.00735 0.00423 1.91288 A41 1.92978 -0.00055 -0.00085 -0.00417 -0.00505 1.92473 A42 1.93667 -0.00057 -0.00044 -0.00447 -0.00492 1.93175 A43 1.90880 0.00001 0.00339 0.00037 0.00376 1.91257 A44 1.91335 -0.00000 0.00412 -0.00002 0.00410 1.91745 A45 1.86608 0.00032 -0.00291 0.00080 -0.00215 1.86393 A46 1.98238 0.00022 -0.00194 0.00197 0.00002 1.98240 A47 1.93043 0.00040 0.00040 0.00343 0.00382 1.93426 A48 1.92454 -0.00044 0.00026 -0.00375 -0.00349 1.92104 A49 1.88144 -0.00021 0.00273 -0.00092 0.00181 1.88325 A50 1.88398 0.00001 0.00126 -0.00097 0.00029 1.88427 A51 1.85595 -0.00001 -0.00272 0.00010 -0.00261 1.85334 A52 1.97638 0.00029 -0.00118 0.00243 0.00125 1.97763 A53 1.93585 -0.00063 0.00045 -0.00479 -0.00435 1.93150 A54 1.93002 0.00016 0.00077 0.00132 0.00209 1.93211 A55 1.88188 0.00016 0.00050 0.00072 0.00122 1.88310 A56 1.88023 -0.00015 0.00200 -0.00077 0.00122 1.88144 A57 1.85430 0.00018 -0.00260 0.00111 -0.00149 1.85281 D1 -0.01488 0.00002 0.00318 -0.00004 0.00315 -0.01173 D2 3.11224 0.00015 -0.00000 0.01259 0.01257 3.12481 D3 2.09564 -0.00005 0.00423 -0.00134 0.00290 2.09854 D4 -1.06042 0.00008 0.00105 0.01129 0.01232 -1.04810 D5 -2.12387 -0.00007 0.00153 -0.00114 0.00040 -2.12347 D6 1.00325 0.00007 -0.00165 0.01149 0.00982 1.01308 D7 -3.12088 -0.00016 0.00185 -0.00091 0.00095 -3.11993 D8 -0.00692 -0.00027 0.00273 -0.00952 -0.00679 -0.01371 D9 0.03664 -0.00029 0.00535 -0.01475 -0.00940 0.02724 D10 -3.13258 -0.00041 0.00623 -0.02337 -0.01715 3.13345 D11 3.09106 0.00010 0.00781 0.00985 0.01765 3.10872 D12 -1.07363 0.00004 0.00796 0.00898 0.01693 -1.05671 D13 0.97898 -0.00003 0.00549 0.00820 0.01368 0.99265 D14 -0.06553 0.00022 0.00451 0.02287 0.02739 -0.03814 D15 2.05296 0.00017 0.00466 0.02199 0.02667 2.07962 D16 -2.17762 0.00010 0.00219 0.02122 0.02342 -2.15420 D17 1.63818 0.00019 0.01550 0.05085 0.06635 1.70453 D18 -2.55294 0.00021 0.01315 0.05154 0.06469 -2.48826 D19 -0.51763 0.00052 0.01600 0.05528 0.07129 -0.44634 D20 -1.47633 0.00030 0.01465 0.05926 0.07391 -1.40242 D21 0.61573 0.00032 0.01230 0.05995 0.07224 0.68797 D22 2.65105 0.00062 0.01515 0.06369 0.07884 2.72989 D23 3.11486 -0.00021 0.00276 -0.00954 -0.00679 3.10807 D24 -1.04337 0.00006 0.00010 -0.00163 -0.00152 -1.04489 D25 0.97288 0.00006 0.00044 -0.00161 -0.00118 0.97170 D26 1.00915 -0.00010 0.00325 -0.00896 -0.00571 1.00345 D27 3.13411 0.00018 0.00060 -0.00105 -0.00044 3.13367 D28 -1.13283 0.00018 0.00094 -0.00103 -0.00009 -1.13292 D29 -0.99967 -0.00027 0.00412 -0.01196 -0.00784 -1.00751 D30 1.12529 -0.00000 0.00147 -0.00405 -0.00258 1.12271 D31 3.14154 -0.00000 0.00181 -0.00404 -0.00223 3.13931 D32 -1.70819 -0.00018 -0.01209 -0.04168 -0.05375 -1.76194 D33 1.41190 -0.00001 -0.01258 -0.02691 -0.03951 1.37239 D34 2.46450 -0.00023 -0.00764 -0.04711 -0.05474 2.40977 D35 -0.69859 -0.00007 -0.00814 -0.03234 -0.04049 -0.73908 D36 0.42074 -0.00046 -0.01035 -0.04963 -0.05996 0.36078 D37 -2.74235 -0.00030 -0.01085 -0.03486 -0.04572 -2.78807 D38 3.10859 0.00015 -0.00578 0.01176 0.00597 3.11455 D39 -0.04063 0.00023 -0.00666 0.01537 0.00870 -0.03193 D40 -0.00951 -0.00001 -0.00529 -0.00429 -0.00959 -0.01909 D41 3.12446 0.00007 -0.00617 -0.00068 -0.00685 3.11761 D42 -3.02973 -0.00022 -0.00125 -0.01476 -0.01602 -3.04576 D43 -0.91157 -0.00004 0.00123 -0.01203 -0.01081 -0.92238 D44 1.13634 -0.00007 -0.00171 -0.01212 -0.01385 1.12249 D45 0.08929 -0.00007 -0.00176 0.00064 -0.00111 0.08819 D46 2.20746 0.00011 0.00072 0.00337 0.00410 2.21157 D47 -2.02782 0.00008 -0.00223 0.00328 0.00107 -2.02675 D48 3.13793 0.00009 -0.00110 0.00382 0.00272 3.14065 D49 0.00153 -0.00006 -0.00102 -0.00219 -0.00321 -0.00168 D50 0.00391 0.00000 -0.00024 0.00021 -0.00004 0.00387 D51 -3.13250 -0.00014 -0.00016 -0.00580 -0.00596 -3.13846 D52 -3.13897 -0.00011 -0.00012 -0.00437 -0.00449 3.13972 D53 0.00232 -0.00009 -0.00040 -0.00351 -0.00391 -0.00158 D54 -0.00240 0.00004 -0.00020 0.00145 0.00125 -0.00115 D55 3.13890 0.00005 -0.00048 0.00231 0.00183 3.14072 D56 -3.14057 0.00001 -0.00091 0.00279 0.00187 -3.13869 D57 0.00692 -0.00009 -0.00008 -0.00584 -0.00592 0.00101 D58 0.00132 -0.00001 -0.00064 0.00194 0.00130 0.00262 D59 -3.13438 -0.00011 0.00020 -0.00669 -0.00648 -3.14086 D60 3.10237 -0.00003 0.00217 0.00241 0.00458 3.10695 D61 -1.07804 0.00014 0.00383 0.00496 0.00877 -1.06927 D62 0.98957 -0.00017 -0.00064 0.00046 -0.00016 0.98941 D63 -0.04503 0.00007 0.00133 0.01092 0.01225 -0.03277 D64 2.05775 0.00024 0.00299 0.01347 0.01645 2.07420 D65 -2.15783 -0.00007 -0.00148 0.00897 0.00752 -2.15031 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.139610 0.001800 NO RMS Displacement 0.036571 0.001200 NO Predicted change in Energy=-3.079184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115342 0.014317 -0.079552 2 6 0 -0.133134 0.041677 1.430033 3 6 0 1.009268 -0.011098 2.133239 4 6 0 1.173661 -0.020133 3.632108 5 6 0 1.364082 -1.456032 4.201314 6 6 0 1.576468 -1.478358 5.697882 7 6 0 2.828060 -1.623568 6.198348 8 6 0 3.210997 -1.634520 7.592390 9 6 0 4.478107 -1.784203 8.039181 10 6 0 4.785106 -1.781595 9.487281 11 6 0 6.244763 -1.953740 9.874683 12 1 0 6.344273 -1.899511 10.959858 13 1 0 6.621194 -2.921067 9.518729 14 1 0 6.864159 -1.180161 9.404539 15 8 0 3.914259 -1.646119 10.340313 16 1 0 5.302928 -1.910111 7.339376 17 1 0 2.447006 -1.515405 8.357110 18 1 0 3.643226 -1.750937 5.485645 19 6 0 0.333879 -1.322079 6.535443 20 1 0 0.534919 -1.247784 7.604571 21 1 0 -0.229328 -0.429120 6.235188 22 1 0 -0.338255 -2.176178 6.375697 23 1 0 0.476464 -2.047203 3.939133 24 1 0 2.216880 -1.922428 3.694896 25 1 0 2.058370 0.569409 3.903018 26 1 0 0.322653 0.459195 4.126979 27 1 0 1.940124 -0.087246 1.569910 28 6 0 -1.510871 0.137723 2.040606 29 1 0 -1.501607 0.123106 3.132480 30 1 0 -2.013829 1.060323 1.719597 31 1 0 -2.145586 -0.691156 1.699090 32 1 0 0.903615 -0.038660 -0.474418 33 1 0 -0.676399 -0.847720 -0.466208 34 1 0 -0.598084 0.908127 -0.498644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509939 0.000000 3 C 2.482305 1.342522 0.000000 4 C 3.929267 2.561380 1.507885 0.000000 5 C 4.761978 3.487805 2.547678 1.556297 0.000000 6 C 6.202342 4.842290 3.896312 2.560487 1.511728 7 C 7.124487 5.854787 4.736367 3.448713 2.481823 8 C 8.523021 7.208848 6.106180 4.737173 3.865534 9 C 9.499909 8.263063 7.075090 5.783908 4.953188 10 C 10.897889 9.614189 8.454203 7.101290 6.304827 11 C 11.975433 10.769000 9.545377 8.271919 7.500392 12 H 12.932825 11.685143 10.485113 9.163144 8.406956 13 H 12.088193 10.946497 9.721476 8.528971 7.619611 14 H 11.835886 10.679314 9.408415 8.188308 7.576312 15 O 11.294615 9.930917 8.858235 7.426622 6.650327 16 H 9.386244 8.263206 7.010395 5.862312 5.056494 17 H 8.948908 7.554206 6.562516 5.116922 4.294985 18 H 6.943658 5.824290 4.604715 3.539779 2.632674 19 C 6.763573 5.305011 4.642653 3.290844 2.554882 20 H 7.814185 6.343021 5.629376 4.206611 3.508994 21 H 6.331317 4.829121 4.305212 2.985242 2.780314 22 H 6.820426 5.424071 4.949934 3.802854 2.853858 23 H 4.555209 3.321236 2.773240 2.165494 1.098220 24 H 4.841146 3.809183 2.747777 2.170478 1.096015 25 H 4.570997 3.346169 2.137691 1.097115 2.161811 26 H 4.252607 2.766872 2.160467 1.094928 2.181329 27 H 2.637419 2.081967 1.090701 2.201053 3.021537 28 C 2.541220 1.510027 2.526228 3.124822 3.933709 29 H 3.500102 2.185789 2.705733 2.725290 3.442130 30 H 2.816970 2.158356 3.233908 3.871070 4.888890 31 H 2.789830 2.158564 3.256389 3.899261 4.377662 32 H 1.094075 2.169848 2.609942 4.115438 4.907488 33 H 1.098816 2.163769 3.209133 4.572070 5.130240 34 H 1.098897 2.164881 3.217975 4.589538 5.615064 6 7 8 9 10 6 C 0.000000 7 C 1.355742 0.000000 8 C 2.507037 1.445723 0.000000 9 C 3.740954 2.477322 1.351886 0.000000 10 C 4.974621 3.830415 2.467805 1.480287 0.000000 11 C 6.282089 5.029743 3.809790 2.553211 1.519972 12 H 7.113209 5.925528 4.607329 3.467885 2.147881 13 H 6.490728 5.205411 4.122551 2.841539 2.161159 14 H 6.464357 5.173622 4.103159 2.814660 2.165879 15 O 5.200536 4.282080 2.836511 2.373225 1.226536 16 H 4.094804 2.740260 2.125122 1.088995 2.213177 17 H 2.798340 2.194803 1.087506 2.073332 2.610527 18 H 2.095432 1.090258 2.153775 2.686760 4.161480 19 C 1.506639 2.534851 3.081001 4.432766 5.360776 20 H 2.184824 2.716096 2.703906 4.003170 4.679064 21 H 2.156501 3.282634 3.889836 5.220209 6.127793 22 H 2.147685 3.219065 3.790900 5.110593 6.007202 23 H 2.150998 3.288392 4.581950 5.735217 7.029715 24 H 2.149251 2.594249 4.032570 4.899497 6.337771 25 H 2.765342 3.266514 4.449418 5.338770 6.644268 26 H 2.791756 3.860769 4.973454 6.132370 7.325808 27 H 4.371223 4.956930 6.346609 7.153495 8.581929 28 C 5.051638 6.262211 7.500612 8.691637 9.938615 29 H 4.315150 5.585377 6.722253 7.966839 9.139701 30 H 5.929746 7.120841 8.309675 9.495984 10.706957 31 H 5.519394 6.771253 8.019595 9.233895 10.482340 32 H 6.373598 7.123288 8.540736 9.397089 10.832324 33 H 6.593111 7.569642 8.981754 9.989373 11.391756 34 H 6.987197 7.937105 9.297257 10.291298 11.658989 11 12 13 14 15 11 C 0.000000 12 H 1.091077 0.000000 13 H 1.097326 1.788048 0.000000 14 H 1.096864 1.790743 1.761483 0.000000 15 O 2.396391 2.520518 3.102900 3.129648 0.000000 16 H 2.704947 3.767281 2.740335 2.689827 3.317185 17 H 4.113165 4.702183 4.555117 4.552004 2.470427 18 H 5.106151 6.106123 5.148132 5.104696 4.863357 19 C 6.818216 7.485567 7.140525 7.134172 5.234611 20 H 6.184990 6.740274 6.595955 6.580558 4.366107 21 H 7.581837 8.227806 7.995067 7.805537 5.958393 22 H 7.458452 8.108468 7.672512 7.876592 5.838066 23 H 8.277244 9.151152 8.345852 8.451336 7.276978 24 H 7.376625 8.355572 7.369688 7.399202 6.864329 25 H 7.717056 8.617629 8.033617 7.511547 7.056320 26 H 8.598241 9.408063 8.953701 8.563377 7.479137 27 H 9.538500 10.528626 9.650218 9.317833 9.123994 28 C 11.220376 12.058469 11.463377 11.229669 10.074684 29 H 10.477445 11.265730 10.771772 10.536759 9.187743 30 H 11.991429 12.806285 12.298031 11.953945 10.806656 31 H 11.782716 12.621397 11.957244 11.865436 10.597377 32 H 11.802512 12.798680 11.868529 11.594176 11.340472 33 H 12.492389 13.451806 12.540040 12.425868 11.768282 34 H 12.752284 13.688551 12.927818 12.574540 12.015340 16 17 18 19 20 16 H 0.000000 17 H 3.057429 0.000000 18 H 2.493244 3.119572 0.000000 19 C 5.067894 2.796632 3.498253 0.000000 20 H 4.821092 2.072200 3.795338 1.090400 0.000000 21 H 5.832532 3.584039 4.160011 1.097603 1.769038 22 H 5.729085 3.481421 4.101855 1.098529 1.770446 23 H 5.905523 4.866659 3.536645 2.699438 3.752056 24 H 4.775571 4.685603 2.295791 3.460466 4.309258 25 H 5.337016 4.933197 3.224979 3.671684 4.395975 26 H 6.382496 5.128931 4.213890 2.995624 3.879753 27 H 6.922285 6.954327 4.582730 5.362962 6.303855 28 C 8.871215 7.635172 6.480745 5.073232 6.087906 29 H 8.254311 6.750780 5.959760 4.127679 5.101605 30 H 9.692283 8.401787 7.354494 5.863442 6.815893 31 H 9.422263 8.130223 6.997963 5.471391 6.509197 32 H 9.160331 9.086184 6.779360 7.149121 8.177285 33 H 9.889801 9.383624 7.409421 7.090049 8.170974 34 H 10.207790 9.673183 7.801990 7.437793 8.461309 21 22 23 24 25 21 H 0.000000 22 H 1.756081 0.000000 23 H 2.896240 2.572402 0.000000 24 H 3.829750 3.712116 1.761893 0.000000 25 H 3.416086 4.404112 3.057841 2.505532 0.000000 26 H 2.353366 3.526858 2.518130 3.073584 1.753573 27 H 5.156376 5.714039 3.405430 2.821356 2.426638 28 C 4.422463 5.051949 3.511098 4.569138 4.049001 29 H 3.398595 4.142289 3.045275 4.281083 3.669653 30 H 5.078725 5.912847 4.559016 5.540534 4.646626 31 H 4.931216 5.228995 3.705645 4.952816 4.911168 32 H 6.815778 7.282535 4.867868 4.759877 4.567839 33 H 6.729324 6.977880 4.709021 5.180815 5.345779 34 H 6.875224 7.539033 5.438979 5.789804 5.152291 26 27 28 29 30 26 H 0.000000 27 H 3.074640 0.000000 28 C 2.796088 3.490205 0.000000 29 H 2.104735 3.785681 1.092011 0.000000 30 H 3.408225 4.119838 1.098729 1.771154 0.000000 31 H 3.648309 4.132121 1.098425 1.769841 1.756548 32 H 4.664572 2.292594 3.490874 4.338315 3.812210 33 H 4.878883 3.401513 2.819851 3.817594 3.194854 34 H 4.737688 3.422306 2.806152 3.823306 2.635923 31 32 33 34 31 H 0.000000 32 H 3.800989 0.000000 33 H 2.621362 1.775132 0.000000 34 H 3.127700 1.775413 1.757892 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.901188 -1.152487 0.124192 2 6 0 -4.664671 -0.338870 -0.174083 3 6 0 -3.469659 -0.932021 -0.324025 4 6 0 -2.139134 -0.276933 -0.596569 5 6 0 -1.297585 -0.077889 0.697354 6 6 0 0.058831 0.535866 0.435129 7 6 0 1.160744 -0.253397 0.405365 8 6 0 2.519986 0.161094 0.139330 9 6 0 3.586439 -0.669564 0.122633 10 6 0 4.947895 -0.162659 -0.161501 11 6 0 6.070869 -1.186979 -0.158030 12 1 0 7.012473 -0.698660 -0.413714 13 1 0 6.155868 -1.654801 0.830930 14 1 0 5.862679 -1.992466 -0.872844 15 8 0 5.170239 1.021424 -0.391502 16 1 0 3.465015 -1.733880 0.318589 17 1 0 2.728554 1.208543 -0.065660 18 1 0 1.023816 -1.316305 0.605715 19 6 0 0.068444 2.025835 0.211832 20 1 0 1.046518 2.418817 -0.067290 21 1 0 -0.644898 2.307326 -0.573431 22 1 0 -0.258069 2.545631 1.122857 23 1 0 -1.871941 0.559424 1.382945 24 1 0 -1.180104 -1.049512 1.190707 25 1 0 -1.558773 -0.907091 -1.281947 26 1 0 -2.267668 0.686526 -1.100646 27 1 0 -3.431410 -2.015911 -0.208487 28 6 0 -4.903125 1.147819 -0.288439 29 1 0 -3.990635 1.718963 -0.471861 30 1 0 -5.607462 1.366061 -1.102984 31 1 0 -5.365279 1.538594 0.628211 32 1 0 -5.681225 -2.222725 0.180806 33 1 0 -6.355691 -0.846666 1.076713 34 1 0 -6.670746 -1.002149 -0.645713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2545701 0.1687623 0.1604624 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.7102054927 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.71D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 -0.005920 -0.000274 -0.000544 Ang= -0.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620110529 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0099 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 -0.000227202 0.000097530 0.000141276 2 6 0.000001776 0.000381309 0.000275567 3 6 -0.000743046 -0.000534993 0.000555856 4 6 0.000083134 -0.000062011 -0.000334899 5 6 -0.000194180 0.000614894 -0.000364134 6 6 0.000807159 -0.000456654 0.000090815 7 6 -0.000488891 -0.000201230 0.001591485 8 6 -0.000520473 0.000048625 -0.001240057 9 6 0.000228458 -0.000266475 -0.000154381 10 6 -0.001407601 0.000841567 0.001061735 11 6 -0.000581157 -0.000378534 -0.000481258 12 1 0.000446969 -0.000004488 0.000230530 13 1 0.000235612 -0.000388335 0.000113695 14 1 0.000209913 0.000450412 0.000118735 15 8 0.001047548 -0.000312463 -0.000880703 16 1 0.000204788 -0.000004750 0.000023832 17 1 -0.000308225 0.000061709 0.000091851 18 1 0.000203683 0.000152331 -0.000267402 19 6 0.000083717 0.000321572 -0.000744235 20 1 0.000046588 0.000077369 0.000603875 21 1 0.000090150 0.000248276 0.000257874 22 1 0.000003277 -0.000352501 0.000007006 23 1 -0.000065692 -0.000282513 -0.000031293 24 1 0.000296541 -0.000124264 -0.000195562 25 1 0.000128767 0.000510705 0.000108855 26 1 -0.000347401 -0.000097593 -0.000037056 27 1 0.000327662 -0.000454263 -0.000076361 28 6 0.000290825 0.000251535 -0.000561015 29 1 -0.000124088 0.000008967 0.000357706 30 1 -0.000098535 0.000261438 -0.000011508 31 1 0.000132506 -0.000394519 0.000056352 32 1 0.000191514 -0.000004884 -0.000231696 33 1 -0.000037470 -0.000317601 -0.000072910 34 1 0.000083373 0.000309833 -0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591485 RMS 0.000428236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001390620 RMS 0.000268764 Search for a local minimum. Step number 4 out of a maximum of 165 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 2 3 4 DE= -3.83D-04 DEPred=-3.08D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.2899D+00 6.8720D-01 Trust test= 1.24D+00 RLast= 2.29D-01 DXMaxT set to 7.67D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00291 0.00324 0.00486 0.00560 0.00604 Eigenvalues --- 0.00614 0.00633 0.01187 0.01252 0.01381 Eigenvalues --- 0.01551 0.02632 0.02722 0.02797 0.02807 Eigenvalues --- 0.02810 0.02815 0.02819 0.02875 0.04032 Eigenvalues --- 0.04061 0.05434 0.05447 0.06786 0.06844 Eigenvalues --- 0.06975 0.07175 0.07212 0.07255 0.07256 Eigenvalues --- 0.07366 0.09305 0.09343 0.12855 0.12873 Eigenvalues --- 0.15578 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16265 Eigenvalues --- 0.16430 0.21022 0.21955 0.21983 0.22117 Eigenvalues --- 0.22493 0.22968 0.24755 0.25000 0.25000 Eigenvalues --- 0.25013 0.25791 0.26301 0.28867 0.30408 Eigenvalues --- 0.30915 0.31169 0.31244 0.31281 0.31477 Eigenvalues --- 0.31994 0.32043 0.32099 0.32117 0.32148 Eigenvalues --- 0.32172 0.32199 0.32208 0.32214 0.32224 Eigenvalues --- 0.32227 0.32265 0.32283 0.32464 0.32686 Eigenvalues --- 0.33163 0.33297 0.33413 0.33746 0.34059 Eigenvalues --- 0.45489 0.55642 0.56132 0.56793 0.59970 Eigenvalues --- 1.00646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.52753765D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.11630 -1.11630 Iteration 1 RMS(Cart)= 0.04801296 RMS(Int)= 0.00074530 Iteration 2 RMS(Cart)= 0.00129575 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85337 0.00016 -0.00051 0.00106 0.00055 2.85392 R2 2.06750 0.00026 0.00117 -0.00036 0.00081 2.06831 R3 2.07646 0.00029 0.00188 -0.00063 0.00126 2.07772 R4 2.07661 0.00022 0.00183 -0.00087 0.00095 2.07757 R5 2.53700 -0.00013 0.00255 -0.00228 0.00027 2.53727 R6 2.85354 -0.00024 0.00040 -0.00128 -0.00088 2.85266 R7 2.84949 -0.00041 -0.00633 0.00241 -0.00392 2.84557 R8 2.06113 0.00035 0.00159 -0.00010 0.00149 2.06262 R9 2.94098 -0.00006 0.00637 -0.00393 0.00244 2.94341 R10 2.07325 0.00041 0.00314 -0.00120 0.00194 2.07519 R11 2.06911 0.00021 -0.00084 0.00088 0.00004 2.06916 R12 2.85675 0.00046 -0.00308 0.00359 0.00051 2.85726 R13 2.07534 0.00021 0.00361 -0.00226 0.00135 2.07669 R14 2.07117 0.00037 0.00031 0.00067 0.00098 2.07215 R15 2.56198 -0.00060 -0.00195 -0.00071 -0.00267 2.55931 R16 2.84713 -0.00008 0.00265 -0.00239 0.00026 2.84739 R17 2.73202 -0.00119 0.01436 -0.01030 0.00406 2.73608 R18 2.06029 0.00031 -0.00102 0.00144 0.00042 2.06071 R19 2.55469 0.00038 -0.00764 0.00511 -0.00253 2.55216 R20 2.05509 0.00029 -0.00167 0.00221 0.00055 2.05564 R21 2.79734 0.00015 0.02215 -0.01204 0.01011 2.80744 R22 2.05790 0.00014 0.00010 0.00006 0.00017 2.05807 R23 2.87233 0.00033 -0.00880 0.00675 -0.00204 2.87029 R24 2.31782 -0.00139 -0.00596 0.00219 -0.00377 2.31405 R25 2.06184 0.00027 0.00209 -0.00125 0.00085 2.06268 R26 2.07365 0.00039 0.00140 0.00003 0.00143 2.07507 R27 2.07277 0.00039 0.00104 0.00027 0.00130 2.07408 R28 2.06056 0.00061 -0.00128 0.00274 0.00146 2.06202 R29 2.07417 0.00009 0.00117 -0.00094 0.00022 2.07439 R30 2.07592 0.00027 0.00186 -0.00068 0.00118 2.07710 R31 2.06360 0.00036 0.00006 0.00088 0.00094 2.06454 R32 2.07630 0.00027 0.00152 -0.00044 0.00108 2.07738 R33 2.07572 0.00020 0.00206 -0.00112 0.00094 2.07666 A1 1.95269 0.00019 -0.00021 0.00094 0.00073 1.95342 A2 1.93906 -0.00002 -0.00188 0.00174 -0.00015 1.93892 A3 1.94053 -0.00014 0.00047 -0.00103 -0.00056 1.93997 A4 1.88658 -0.00010 0.00092 -0.00118 -0.00025 1.88632 A5 1.88691 -0.00011 0.00225 -0.00269 -0.00044 1.88648 A6 1.85417 0.00018 -0.00149 0.00216 0.00067 1.85484 A7 2.10939 -0.00002 -0.00435 0.00287 -0.00150 2.10789 A8 2.00001 -0.00021 -0.00000 -0.00070 -0.00072 1.99929 A9 2.17377 0.00023 0.00445 -0.00222 0.00222 2.17599 A10 2.23150 0.00049 0.00829 -0.00272 0.00556 2.23705 A11 2.04704 -0.00012 -0.00284 0.00142 -0.00142 2.04562 A12 2.00417 -0.00037 -0.00567 0.00165 -0.00403 2.00014 A13 1.96321 -0.00052 -0.00652 0.00168 -0.00484 1.95837 A14 1.90726 0.00012 0.00181 -0.00119 0.00060 1.90786 A15 1.94111 0.00006 0.00447 -0.00273 0.00173 1.94283 A16 1.88263 0.00014 0.00087 -0.00111 -0.00024 1.88239 A17 1.91102 0.00030 -0.00311 0.00440 0.00130 1.91232 A18 1.85450 -0.00008 0.00299 -0.00121 0.00177 1.85626 A19 1.97457 0.00041 -0.00203 0.00476 0.00272 1.97729 A20 1.88646 -0.00005 -0.00180 0.00020 -0.00160 1.88486 A21 1.89529 -0.00010 -0.00310 0.00190 -0.00122 1.89407 A22 1.91978 -0.00014 0.00668 -0.00546 0.00122 1.92100 A23 1.91965 -0.00015 -0.00207 0.00080 -0.00128 1.91837 A24 1.86450 0.00001 0.00252 -0.00255 -0.00003 1.86448 A25 2.09062 0.00054 -0.00426 0.00551 0.00122 2.09183 A26 2.01855 0.00010 0.00121 0.00084 0.00201 2.02055 A27 2.17400 -0.00064 0.00327 -0.00644 -0.00321 2.17079 A28 2.21591 -0.00005 0.00401 -0.00441 -0.00040 2.21551 A29 2.05042 -0.00006 0.00745 -0.00394 0.00350 2.05392 A30 2.01685 0.00011 -0.01144 0.00836 -0.00309 2.01376 A31 2.17461 -0.00026 -0.00369 0.00111 -0.00259 2.17202 A32 2.08420 -0.00003 0.00116 -0.00145 -0.00029 2.08390 A33 2.02438 0.00029 0.00254 0.00035 0.00288 2.02726 A34 2.11472 0.00030 -0.01131 0.00779 -0.00351 2.11121 A35 2.10637 0.00000 0.01408 -0.00780 0.00628 2.11266 A36 2.06209 -0.00030 -0.00277 0.00000 -0.00277 2.05932 A37 2.03565 -0.00051 0.00083 -0.00324 -0.00246 2.03320 A38 2.13330 0.00039 -0.00351 0.00272 -0.00084 2.13246 A39 2.11423 0.00012 0.00270 0.00056 0.00322 2.11745 A40 1.91288 0.00049 0.00472 -0.00107 0.00365 1.91653 A41 1.92473 0.00022 -0.00563 0.00615 0.00050 1.92523 A42 1.93175 -0.00006 -0.00550 0.00325 -0.00226 1.92949 A43 1.91257 -0.00036 0.00420 -0.00453 -0.00033 1.91224 A44 1.91745 -0.00037 0.00458 -0.00587 -0.00129 1.91616 A45 1.86393 0.00006 -0.00240 0.00202 -0.00041 1.86352 A46 1.98240 0.00003 0.00002 -0.00141 -0.00140 1.98100 A47 1.93426 0.00014 0.00427 -0.00136 0.00290 1.93716 A48 1.92104 -0.00018 -0.00390 0.00189 -0.00202 1.91903 A49 1.88325 -0.00020 0.00202 -0.00273 -0.00072 1.88253 A50 1.88427 -0.00001 0.00032 -0.00050 -0.00018 1.88408 A51 1.85334 0.00023 -0.00292 0.00447 0.00156 1.85490 A52 1.97763 0.00018 0.00139 -0.00037 0.00102 1.97865 A53 1.93150 0.00008 -0.00485 0.00510 0.00025 1.93175 A54 1.93211 -0.00035 0.00233 -0.00452 -0.00219 1.92992 A55 1.88310 -0.00009 0.00136 -0.00111 0.00026 1.88336 A56 1.88144 -0.00005 0.00136 -0.00179 -0.00044 1.88101 A57 1.85281 0.00023 -0.00166 0.00281 0.00115 1.85395 D1 -0.01173 0.00000 0.00352 0.00437 0.00790 -0.00383 D2 3.12481 -0.00002 0.01403 -0.00697 0.00705 3.13186 D3 2.09854 -0.00001 0.00324 0.00472 0.00797 2.10652 D4 -1.04810 -0.00004 0.01375 -0.00662 0.00712 -1.04098 D5 -2.12347 0.00011 0.00045 0.00789 0.00835 -2.11512 D6 1.01308 0.00009 0.01096 -0.00345 0.00750 1.02057 D7 -3.11993 -0.00006 0.00106 -0.00479 -0.00372 -3.12365 D8 -0.01371 0.00001 -0.00758 0.00804 0.00046 -0.01325 D9 0.02724 -0.00004 -0.01049 0.00773 -0.00277 0.02447 D10 3.13345 0.00004 -0.01914 0.02055 0.00141 3.13487 D11 3.10872 -0.00000 0.01971 0.00407 0.02377 3.13248 D12 -1.05671 0.00007 0.01889 0.00613 0.02501 -1.03170 D13 0.99265 0.00019 0.01527 0.00997 0.02522 1.01788 D14 -0.03814 -0.00002 0.03058 -0.00773 0.02287 -0.01527 D15 2.07962 0.00004 0.02977 -0.00567 0.02411 2.10373 D16 -2.15420 0.00017 0.02614 -0.00183 0.02432 -2.12988 D17 1.70453 0.00040 0.07407 0.02163 0.09569 1.80022 D18 -2.48826 0.00033 0.07221 0.02050 0.09270 -2.39555 D19 -0.44634 0.00034 0.07958 0.01667 0.09626 -0.35008 D20 -1.40242 0.00032 0.08250 0.00907 0.09156 -1.31086 D21 0.68797 0.00025 0.08064 0.00794 0.08858 0.77655 D22 2.72989 0.00027 0.08801 0.00411 0.09213 2.82202 D23 3.10807 -0.00004 -0.00758 -0.00625 -0.01383 3.09424 D24 -1.04489 0.00001 -0.00170 -0.00993 -0.01163 -1.05652 D25 0.97170 -0.00006 -0.00131 -0.01183 -0.01314 0.95856 D26 1.00345 0.00003 -0.00637 -0.00506 -0.01143 0.99202 D27 3.13367 0.00008 -0.00049 -0.00874 -0.00923 3.12444 D28 -1.13292 0.00002 -0.00011 -0.01063 -0.01074 -1.14366 D29 -1.00751 -0.00011 -0.00875 -0.00532 -0.01407 -1.02158 D30 1.12271 -0.00006 -0.00287 -0.00900 -0.01187 1.11084 D31 3.13931 -0.00013 -0.00249 -0.01090 -0.01338 3.12593 D32 -1.76194 -0.00008 -0.06000 0.01223 -0.04776 -1.80971 D33 1.37239 -0.00010 -0.04410 -0.00152 -0.04564 1.32675 D34 2.40977 -0.00019 -0.06110 0.01264 -0.04845 2.36132 D35 -0.73908 -0.00021 -0.04520 -0.00111 -0.04633 -0.78541 D36 0.36078 -0.00003 -0.06693 0.01854 -0.04838 0.31241 D37 -2.78807 -0.00005 -0.05103 0.00479 -0.04626 -2.83432 D38 3.11455 0.00002 0.00666 -0.00726 -0.00061 3.11394 D39 -0.03193 0.00010 0.00972 -0.00607 0.00365 -0.02829 D40 -0.01909 0.00004 -0.01070 0.00776 -0.00295 -0.02204 D41 3.11761 0.00012 -0.00765 0.00894 0.00131 3.11891 D42 -3.04576 -0.00003 -0.01789 0.00372 -0.01418 -3.05994 D43 -0.92238 -0.00017 -0.01207 -0.00187 -0.01395 -0.93633 D44 1.12249 0.00009 -0.01546 0.00396 -0.01152 1.11098 D45 0.08819 -0.00005 -0.00124 -0.01071 -0.01193 0.07625 D46 2.21157 -0.00018 0.00458 -0.01631 -0.01170 2.19986 D47 -2.02675 0.00007 0.00119 -0.01047 -0.00926 -2.03602 D48 3.14065 0.00001 0.00303 -0.00218 0.00084 3.14149 D49 -0.00168 0.00002 -0.00358 0.00317 -0.00041 -0.00209 D50 0.00387 -0.00007 -0.00004 -0.00332 -0.00335 0.00052 D51 -3.13846 -0.00006 -0.00665 0.00204 -0.00460 3.14012 D52 3.13972 0.00001 -0.00501 0.00417 -0.00085 3.13888 D53 -0.00158 0.00001 -0.00436 0.00340 -0.00097 -0.00255 D54 -0.00115 0.00000 0.00139 -0.00102 0.00037 -0.00078 D55 3.14072 -0.00000 0.00204 -0.00179 0.00025 3.14097 D56 -3.13869 -0.00010 0.00209 -0.01118 -0.00908 3.13541 D57 0.00101 0.00007 -0.00660 0.01217 0.00556 0.00657 D58 0.00262 -0.00010 0.00146 -0.01043 -0.00897 -0.00634 D59 -3.14086 0.00007 -0.00724 0.01292 0.00568 -3.13518 D60 3.10695 0.00005 0.00511 0.01241 0.01751 3.12446 D61 -1.06927 0.00006 0.00979 0.01000 0.01978 -1.04949 D62 0.98941 0.00023 -0.00018 0.01834 0.01818 1.00759 D63 -0.03277 -0.00012 0.01368 -0.01067 0.00300 -0.02977 D64 2.07420 -0.00011 0.01836 -0.01308 0.00527 2.07947 D65 -2.15031 0.00006 0.00839 -0.00473 0.00367 -2.14664 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.178693 0.001800 NO RMS Displacement 0.047976 0.001200 NO Predicted change in Energy=-1.350259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105921 0.008929 -0.091067 2 6 0 -0.153401 0.048213 1.417904 3 6 0 0.972937 -0.041441 2.143215 4 6 0 1.117097 -0.041826 3.642110 5 6 0 1.380245 -1.468986 4.207833 6 6 0 1.593772 -1.488792 5.704546 7 6 0 2.844249 -1.629276 6.205331 8 6 0 3.226594 -1.636348 7.601787 9 6 0 4.493744 -1.780640 8.046179 10 6 0 4.799394 -1.773054 9.500013 11 6 0 6.257328 -1.951464 9.886827 12 1 0 6.359455 -1.911508 10.972828 13 1 0 6.634622 -2.914174 9.517206 14 1 0 6.876417 -1.170829 9.426433 15 8 0 3.926670 -1.644177 10.349273 16 1 0 5.322151 -1.905864 7.350360 17 1 0 2.461229 -1.517475 8.365585 18 1 0 3.663258 -1.751849 5.495865 19 6 0 0.352504 -1.338359 6.545375 20 1 0 0.556663 -1.276442 7.615490 21 1 0 -0.211007 -0.441322 6.257675 22 1 0 -0.319847 -2.191552 6.377599 23 1 0 0.523536 -2.103329 3.940779 24 1 0 2.256654 -1.888895 3.699930 25 1 0 1.966072 0.594466 3.925469 26 1 0 0.234383 0.387855 4.126986 27 1 0 1.910738 -0.155549 1.596534 28 6 0 -1.538661 0.200572 1.998097 29 1 0 -1.551508 0.217666 3.090395 30 1 0 -2.009851 1.126953 1.639962 31 1 0 -2.188336 -0.621901 1.667808 32 1 0 0.917641 -0.092463 -0.465198 33 1 0 -0.697467 -0.830521 -0.483817 34 1 0 -0.539331 0.921128 -0.525499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510229 0.000000 3 C 2.481630 1.342666 0.000000 4 C 3.928735 2.563077 1.505811 0.000000 5 C 4.782621 3.526708 2.542917 1.557586 0.000000 6 C 6.222641 4.877530 3.894013 2.564093 1.511998 7 C 7.143658 5.892312 4.745926 3.474644 2.481733 8 C 8.543570 7.245862 6.117082 4.761461 3.867291 9 C 9.517050 8.299078 7.089843 5.815586 4.952162 10 C 10.919084 9.652341 8.471289 7.132425 6.307948 11 C 11.995517 10.808275 9.567470 8.310546 7.501313 12 H 12.957583 11.728358 10.510651 9.204209 8.411511 13 H 12.095386 10.975049 9.730520 8.556297 7.608317 14 H 11.862869 10.725714 9.443084 8.240315 7.584892 15 O 11.313499 9.963961 8.867507 7.446292 6.650734 16 H 9.407722 8.306270 7.036056 5.908319 5.060134 17 H 8.968563 7.586695 6.565940 5.127908 4.296252 18 H 6.965691 5.868294 4.626400 3.583786 2.636510 19 C 6.787319 5.335680 4.630976 3.270252 2.556837 20 H 7.841060 6.377223 5.625327 4.198346 3.511053 21 H 6.365555 4.864807 4.300047 2.960513 2.791062 22 H 6.836046 5.444523 4.921816 3.764177 2.849614 23 H 4.594957 3.384121 2.772107 2.165944 1.098936 24 H 4.853365 3.842967 2.735758 2.171082 1.096532 25 H 4.557255 3.328429 2.137083 1.098143 2.163506 26 H 4.248689 2.757690 2.159885 1.094950 2.183437 27 H 2.634760 2.081849 1.091490 2.197084 2.970761 28 C 2.540488 1.509564 2.527401 3.132825 4.023726 29 H 3.500713 2.186468 2.708710 2.737368 3.562112 30 H 2.805600 2.158563 3.242751 3.892614 4.982530 31 H 2.797864 2.156958 3.249092 3.893617 4.461396 32 H 1.094501 2.170943 2.609498 4.112460 4.893469 33 H 1.099480 2.164423 3.211573 4.575802 5.170697 34 H 1.099401 2.165118 3.214892 4.586938 5.639313 6 7 8 9 10 6 C 0.000000 7 C 1.354331 0.000000 8 C 2.507469 1.447870 0.000000 9 C 3.738751 2.476382 1.350546 0.000000 10 C 4.976182 3.833823 2.468938 1.485636 0.000000 11 C 6.281265 5.030539 3.808682 2.554876 1.518890 12 H 7.116546 5.930039 4.610256 3.473223 2.149917 13 H 6.479063 5.194844 4.112947 2.834110 2.161137 14 H 6.469921 5.181124 4.106976 2.820301 2.163819 15 O 5.200004 4.283003 2.835286 2.375802 1.224540 16 H 4.096762 2.743646 2.127725 1.089083 2.216286 17 H 2.799005 2.196793 1.087796 2.074221 2.611372 18 H 2.096549 1.090478 2.153816 2.682282 4.162266 19 C 1.506775 2.531611 3.076555 4.426951 5.356648 20 H 2.184582 2.710367 2.694114 3.992533 4.668921 21 H 2.158790 3.278500 3.879668 5.208379 6.114769 22 H 2.146814 3.218281 3.792641 5.111132 6.010927 23 H 2.152659 3.276986 4.574667 5.720227 7.021192 24 H 2.148949 2.586447 4.028530 4.889394 6.334028 25 H 2.764721 3.303634 4.481156 5.386140 6.686435 26 H 2.803291 3.898685 5.012481 6.180988 7.374164 27 H 4.330562 4.927913 6.323551 7.135178 8.568876 28 C 5.138468 6.345003 7.581772 8.768946 10.017230 29 H 4.431543 5.695323 6.827905 8.068339 9.240138 30 H 6.029018 7.211219 8.402353 9.580734 10.796123 31 H 5.599206 6.850609 8.097078 9.310021 10.559213 32 H 6.361810 7.111228 8.531769 9.385201 10.825795 33 H 6.631662 7.610944 9.023558 10.030565 11.435940 34 H 7.012225 7.953443 9.315345 10.300731 11.673539 11 12 13 14 15 11 C 0.000000 12 H 1.091525 0.000000 13 H 1.098081 1.788825 0.000000 14 H 1.097554 1.790864 1.762373 0.000000 15 O 2.395882 2.525615 3.104550 3.126771 0.000000 16 H 2.703756 3.768064 2.726626 2.695570 3.318030 17 H 4.112528 4.706288 4.549089 4.554058 2.469532 18 H 5.103880 6.106726 5.133341 5.109926 4.861743 19 C 6.812352 7.484271 7.126007 7.133722 5.228559 20 H 6.173509 6.734050 6.575735 6.574949 4.354968 21 H 7.569058 8.219799 7.975098 7.797742 5.942088 22 H 7.458656 8.112190 7.664460 7.881844 5.840096 23 H 8.261654 9.140267 8.312604 8.445180 7.270553 24 H 7.367971 8.350362 7.352449 7.392609 6.860219 25 H 7.773958 8.674503 8.085385 7.582108 7.079599 26 H 8.655868 9.469380 8.995607 8.638880 7.515251 27 H 9.531375 10.525653 9.626118 9.327169 9.104418 28 C 11.297821 12.140302 11.534349 11.308159 10.149635 29 H 10.577076 11.368794 10.868535 10.635000 9.282683 30 H 12.076161 12.898834 12.373706 12.036390 10.898327 31 H 11.859564 12.700836 12.029637 11.944343 10.667999 32 H 11.795446 12.796512 11.844590 11.598027 11.332028 33 H 12.536983 13.499015 12.574642 12.477684 11.806800 34 H 12.761774 13.705058 12.924050 12.586125 12.032731 16 17 18 19 20 16 H 0.000000 17 H 3.060457 0.000000 18 H 2.492950 3.120112 0.000000 19 C 5.066305 2.791410 3.497647 0.000000 20 H 4.814182 2.061095 3.790746 1.091174 0.000000 21 H 5.827065 3.569627 4.160261 1.097721 1.769295 22 H 5.732366 3.484372 4.103159 1.099156 1.771460 23 H 5.889902 4.865880 3.521319 2.719991 3.766742 24 H 4.766886 4.684884 2.285322 3.467771 4.312387 25 H 5.407846 4.941670 3.294204 3.633637 4.370696 26 H 6.444895 5.153140 4.267242 2.973613 3.878584 27 H 6.914322 6.926610 4.563363 5.321480 6.270387 28 C 8.952907 7.713346 6.565538 5.159704 6.174711 29 H 8.360854 6.851307 6.071167 4.240680 5.210876 30 H 9.775729 8.498091 7.439062 5.976751 6.933270 31 H 9.505124 8.202483 7.083217 5.546156 6.583189 32 H 9.152654 9.077227 6.769508 7.142812 8.174939 33 H 9.938134 9.421316 7.457973 7.125299 8.207952 34 H 10.216556 9.695438 7.814306 7.476490 8.503306 21 22 23 24 25 21 H 0.000000 22 H 1.757707 0.000000 23 H 2.944457 2.580149 0.000000 24 H 3.837562 3.728254 1.762865 0.000000 25 H 3.354357 4.358929 3.059288 2.510456 0.000000 26 H 2.329322 3.467820 2.514813 3.074988 1.755575 27 H 5.129298 5.655033 3.348680 2.747438 2.447350 28 C 4.507626 5.136906 3.651661 4.654732 4.019088 29 H 3.501838 4.257586 3.227380 4.394455 3.634927 30 H 5.197941 6.026093 4.706010 5.616215 4.616822 31 H 5.000932 5.304451 3.836050 5.049033 4.882181 32 H 6.825875 7.263706 4.859170 4.729525 4.566075 33 H 6.770217 7.005287 4.763186 5.229792 5.344795 34 H 6.926436 7.575600 5.497696 5.793791 5.118092 26 27 28 29 30 26 H 0.000000 27 H 3.083608 0.000000 28 C 2.776855 3.490907 0.000000 29 H 2.071929 3.789202 1.092507 0.000000 30 H 3.430471 4.125253 1.099300 1.772184 0.000000 31 H 3.596767 4.126133 1.098923 1.770361 1.758159 32 H 4.667515 2.289314 3.491005 4.339945 3.806427 33 H 4.859248 3.403848 2.816143 3.821397 3.172459 34 H 4.746433 3.415420 2.808273 3.820216 2.625646 31 32 33 34 31 H 0.000000 32 H 3.804880 0.000000 33 H 2.625967 1.775852 0.000000 34 H 3.148135 1.775886 1.759267 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.904712 -1.178216 0.117116 2 6 0 -4.688067 -0.334427 -0.180516 3 6 0 -3.475374 -0.897217 -0.304600 4 6 0 -2.158308 -0.219669 -0.576137 5 6 0 -1.282845 -0.099119 0.706480 6 6 0 0.072734 0.519185 0.449103 7 6 0 1.174737 -0.266829 0.404547 8 6 0 2.534178 0.154915 0.139255 9 6 0 3.599028 -0.675162 0.106982 10 6 0 4.962669 -0.158402 -0.176843 11 6 0 6.087121 -1.179490 -0.180137 12 1 0 7.032598 -0.687784 -0.416199 13 1 0 6.161420 -1.667731 0.800620 14 1 0 5.886675 -1.971007 -0.913585 15 8 0 5.180112 1.028617 -0.384697 16 1 0 3.484489 -1.742985 0.287916 17 1 0 2.739510 1.205880 -0.052082 18 1 0 1.043434 -1.334063 0.585970 19 6 0 0.084318 2.012654 0.249643 20 1 0 1.066458 2.408994 -0.012991 21 1 0 -0.620220 2.309654 -0.538018 22 1 0 -0.249763 2.516275 1.167738 23 1 0 -1.837674 0.501080 1.441047 24 1 0 -1.161104 -1.098774 1.140358 25 1 0 -1.594437 -0.804688 -1.314866 26 1 0 -2.304279 0.772754 -1.015120 27 1 0 -3.410714 -1.978304 -0.168879 28 6 0 -4.968721 1.141713 -0.325522 29 1 0 -4.074520 1.734639 -0.531472 30 1 0 -5.688269 1.322249 -1.136766 31 1 0 -5.431112 1.538601 0.588976 32 1 0 -5.654265 -2.240148 0.203779 33 1 0 -6.384891 -0.863292 1.054724 34 1 0 -6.664784 -1.069901 -0.669803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2641150 0.1674412 0.1593586 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 796.5833727336 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.71D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999981 -0.006213 -0.000317 -0.000350 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620289623 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0099 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 -0.000376764 -0.000059207 -0.000122735 2 6 0.000404906 0.000561629 0.000363221 3 6 -0.000517034 -0.000264964 -0.000226087 4 6 0.000320701 -0.000628917 0.000478296 5 6 -0.000298900 0.001091953 -0.000556203 6 6 -0.000236446 -0.000108226 -0.000476700 7 6 0.001108744 -0.000111187 0.002924755 8 6 -0.001407719 0.000112230 -0.003064358 9 6 0.001551438 0.000272833 0.003309183 10 6 -0.000944795 -0.001415157 -0.002866908 11 6 0.000510457 0.000126829 -0.000437906 12 1 0.000208898 0.000040387 -0.000030536 13 1 -0.000062275 0.000069449 0.000226542 14 1 0.000156728 0.000108644 0.000305297 15 8 -0.000335791 0.000622527 0.000758553 16 1 -0.000179885 0.000070061 -0.000212965 17 1 0.000094926 -0.000020715 0.000057010 18 1 -0.000130495 0.000096680 -0.000344879 19 6 -0.000234065 -0.000138876 -0.000433389 20 1 -0.000143918 0.000002765 0.000030134 21 1 0.000205540 0.000029023 0.000223018 22 1 0.000034999 0.000088824 0.000131000 23 1 0.000142418 -0.000124394 0.000204260 24 1 0.000038395 -0.000112030 0.000015959 25 1 -0.000090117 0.000283620 0.000053035 26 1 0.000016406 -0.000172675 -0.000187558 27 1 0.000037229 -0.000375275 0.000093914 28 6 -0.000138269 0.000077190 -0.000467635 29 1 -0.000156391 0.000036911 -0.000072958 30 1 0.000096968 -0.000124813 0.000152469 31 1 0.000059872 -0.000065278 0.000118141 32 1 -0.000047089 0.000001461 -0.000065791 33 1 0.000148351 0.000045718 0.000027729 34 1 0.000162975 -0.000017023 0.000094092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003309183 RMS 0.000719035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002099383 RMS 0.000337554 Search for a local minimum. Step number 5 out of a maximum of 165 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 3 4 5 DE= -1.79D-04 DEPred=-1.35D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 1.2899D+00 8.1085D-01 Trust test= 1.33D+00 RLast= 2.70D-01 DXMaxT set to 8.11D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00138 0.00305 0.00486 0.00557 0.00607 Eigenvalues --- 0.00614 0.00635 0.01186 0.01253 0.01545 Eigenvalues --- 0.01686 0.02632 0.02723 0.02801 0.02807 Eigenvalues --- 0.02811 0.02818 0.02822 0.02869 0.04020 Eigenvalues --- 0.04087 0.05430 0.05459 0.06809 0.06845 Eigenvalues --- 0.06972 0.07176 0.07194 0.07261 0.07280 Eigenvalues --- 0.07347 0.09262 0.09410 0.12839 0.12894 Eigenvalues --- 0.15884 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.16194 0.16312 Eigenvalues --- 0.16536 0.20964 0.21958 0.21995 0.22051 Eigenvalues --- 0.22489 0.23342 0.24733 0.25000 0.25004 Eigenvalues --- 0.25037 0.25823 0.26715 0.29140 0.30567 Eigenvalues --- 0.31008 0.31179 0.31242 0.31367 0.31472 Eigenvalues --- 0.31989 0.32036 0.32101 0.32124 0.32142 Eigenvalues --- 0.32173 0.32201 0.32208 0.32213 0.32226 Eigenvalues --- 0.32232 0.32260 0.32288 0.32464 0.32686 Eigenvalues --- 0.33227 0.33296 0.33403 0.33793 0.35009 Eigenvalues --- 0.53017 0.56021 0.56131 0.57307 0.60831 Eigenvalues --- 1.03720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.23224348D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25261 0.44185 -0.69446 Iteration 1 RMS(Cart)= 0.04157656 RMS(Int)= 0.00052898 Iteration 2 RMS(Cart)= 0.00093889 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85392 0.00006 -0.00018 0.00049 0.00032 2.85423 R2 2.06831 -0.00002 0.00093 -0.00044 0.00049 2.06880 R3 2.07772 -0.00012 0.00149 -0.00086 0.00063 2.07835 R4 2.07757 -0.00012 0.00138 -0.00088 0.00050 2.07807 R5 2.53727 -0.00011 0.00165 -0.00128 0.00037 2.53764 R6 2.85266 0.00001 0.00003 -0.00036 -0.00033 2.85233 R7 2.84557 0.00014 -0.00493 0.00224 -0.00268 2.84289 R8 2.06262 0.00002 0.00137 -0.00038 0.00098 2.06360 R9 2.94341 -0.00072 0.00458 -0.00376 0.00082 2.94423 R10 2.07519 0.00011 0.00245 -0.00090 0.00155 2.07674 R11 2.06916 -0.00016 -0.00051 0.00009 -0.00043 2.06873 R12 2.85726 0.00013 -0.00179 0.00169 -0.00010 2.85716 R13 2.07669 -0.00009 0.00259 -0.00160 0.00099 2.07768 R14 2.07215 0.00007 0.00044 0.00015 0.00058 2.07273 R15 2.55931 0.00076 -0.00189 0.00086 -0.00103 2.55828 R16 2.84739 0.00008 0.00171 -0.00104 0.00067 2.84806 R17 2.73608 -0.00199 0.00996 -0.00775 0.00221 2.73829 R18 2.06071 0.00012 -0.00053 0.00072 0.00019 2.06089 R19 2.55216 0.00121 -0.00539 0.00391 -0.00149 2.55068 R20 2.05564 -0.00003 -0.00090 0.00092 0.00002 2.05566 R21 2.80744 -0.00210 0.01633 -0.01022 0.00611 2.81356 R22 2.05807 -0.00001 0.00011 -0.00005 0.00006 2.05813 R23 2.87029 0.00076 -0.00599 0.00486 -0.00112 2.86916 R24 2.31405 0.00083 -0.00466 0.00229 -0.00237 2.31167 R25 2.06268 -0.00001 0.00152 -0.00090 0.00062 2.06330 R26 2.07507 -0.00016 0.00123 -0.00065 0.00058 2.07565 R27 2.07408 0.00004 0.00097 -0.00017 0.00081 2.07488 R28 2.06202 0.00000 -0.00043 0.00091 0.00048 2.06250 R29 2.07439 -0.00014 0.00078 -0.00077 0.00001 2.07440 R30 2.07710 -0.00011 0.00146 -0.00083 0.00063 2.07773 R31 2.06454 -0.00007 0.00027 0.00005 0.00032 2.06486 R32 2.07738 -0.00020 0.00122 -0.00085 0.00037 2.07775 R33 2.07666 -0.00002 0.00152 -0.00083 0.00069 2.07735 A1 1.95342 0.00008 0.00005 0.00040 0.00046 1.95388 A2 1.93892 0.00005 -0.00121 0.00115 -0.00006 1.93886 A3 1.93997 -0.00009 0.00015 -0.00060 -0.00045 1.93952 A4 1.88632 -0.00008 0.00051 -0.00075 -0.00023 1.88609 A5 1.88648 -0.00006 0.00129 -0.00152 -0.00023 1.88624 A6 1.85484 0.00010 -0.00076 0.00129 0.00053 1.85536 A7 2.10789 -0.00010 -0.00309 0.00148 -0.00161 2.10628 A8 1.99929 -0.00046 -0.00018 -0.00110 -0.00130 1.99799 A9 2.17599 0.00056 0.00333 -0.00040 0.00292 2.17891 A10 2.23705 0.00058 0.00656 -0.00117 0.00539 2.24244 A11 2.04562 -0.00017 -0.00212 0.00070 -0.00142 2.04420 A12 2.00014 -0.00041 -0.00454 0.00062 -0.00392 1.99622 A13 1.95837 -0.00024 -0.00528 0.00134 -0.00394 1.95443 A14 1.90786 0.00005 0.00128 -0.00081 0.00044 1.90830 A15 1.94283 -0.00002 0.00322 -0.00181 0.00139 1.94422 A16 1.88239 0.00007 0.00048 -0.00047 0.00001 1.88240 A17 1.91232 0.00021 -0.00161 0.00263 0.00103 1.91335 A18 1.85626 -0.00006 0.00231 -0.00099 0.00131 1.85757 A19 1.97729 0.00055 -0.00057 0.00320 0.00262 1.97991 A20 1.88486 0.00004 -0.00153 0.00102 -0.00051 1.88435 A21 1.89407 -0.00009 -0.00224 0.00132 -0.00092 1.89315 A22 1.92100 -0.00031 0.00447 -0.00409 0.00038 1.92138 A23 1.91837 -0.00022 -0.00161 -0.00001 -0.00162 1.91675 A24 1.86448 0.00003 0.00156 -0.00165 -0.00009 1.86438 A25 2.09183 0.00009 -0.00234 0.00243 0.00005 2.09188 A26 2.02055 -0.00021 0.00126 -0.00032 0.00091 2.02146 A27 2.17079 0.00012 0.00122 -0.00213 -0.00094 2.16984 A28 2.21551 0.00041 0.00239 -0.00125 0.00114 2.21665 A29 2.05392 -0.00057 0.00552 -0.00413 0.00139 2.05531 A30 2.01376 0.00016 -0.00790 0.00538 -0.00253 2.01123 A31 2.17202 0.00013 -0.00295 0.00132 -0.00163 2.17039 A32 2.08390 0.00004 0.00065 -0.00040 0.00025 2.08415 A33 2.02726 -0.00018 0.00231 -0.00092 0.00138 2.02865 A34 2.11121 0.00078 -0.00792 0.00606 -0.00187 2.10934 A35 2.11266 -0.00068 0.01035 -0.00678 0.00357 2.11622 A36 2.05932 -0.00010 -0.00242 0.00073 -0.00170 2.05762 A37 2.03320 -0.00033 -0.00011 -0.00170 -0.00181 2.03138 A38 2.13246 0.00048 -0.00240 0.00221 -0.00020 2.13227 A39 2.11745 -0.00015 0.00250 -0.00041 0.00208 2.11953 A40 1.91653 0.00015 0.00386 -0.00141 0.00245 1.91898 A41 1.92523 0.00003 -0.00338 0.00303 -0.00037 1.92486 A42 1.92949 0.00029 -0.00399 0.00321 -0.00079 1.92870 A43 1.91224 -0.00017 0.00253 -0.00268 -0.00015 1.91209 A44 1.91616 -0.00034 0.00252 -0.00373 -0.00120 1.91495 A45 1.86352 0.00003 -0.00159 0.00160 -0.00003 1.86349 A46 1.98100 0.00013 -0.00034 -0.00021 -0.00056 1.98044 A47 1.93716 -0.00004 0.00339 -0.00151 0.00187 1.93903 A48 1.91903 0.00015 -0.00294 0.00217 -0.00077 1.91826 A49 1.88253 -0.00017 0.00107 -0.00194 -0.00087 1.88166 A50 1.88408 -0.00015 0.00015 -0.00061 -0.00046 1.88362 A51 1.85490 0.00007 -0.00142 0.00224 0.00082 1.85573 A52 1.97865 0.00019 0.00112 0.00009 0.00121 1.97986 A53 1.93175 0.00002 -0.00295 0.00253 -0.00043 1.93133 A54 1.92992 -0.00005 0.00090 -0.00173 -0.00083 1.92909 A55 1.88336 -0.00013 0.00091 -0.00109 -0.00017 1.88319 A56 1.88101 -0.00012 0.00074 -0.00115 -0.00042 1.88059 A57 1.85395 0.00007 -0.00075 0.00137 0.00062 1.85457 D1 -0.00383 -0.00002 0.00418 0.00114 0.00534 0.00151 D2 3.13186 0.00001 0.01051 -0.00310 0.00739 3.13925 D3 2.10652 -0.00004 0.00403 0.00127 0.00532 2.11183 D4 -1.04098 -0.00000 0.01035 -0.00297 0.00737 -1.03361 D5 -2.11512 0.00006 0.00239 0.00324 0.00564 -2.10948 D6 1.02057 0.00009 0.00871 -0.00100 0.00770 1.02827 D7 -3.12365 -0.00003 -0.00028 -0.00180 -0.00208 -3.12573 D8 -0.01325 -0.00001 -0.00460 0.00446 -0.00014 -0.01339 D9 0.02447 -0.00007 -0.00723 0.00289 -0.00434 0.02013 D10 3.13487 -0.00004 -0.01155 0.00916 -0.00240 3.13247 D11 3.13248 -0.00000 0.01826 -0.00138 0.01687 -3.13383 D12 -1.03170 -0.00002 0.01807 -0.00087 0.01719 -1.01451 D13 1.01788 0.00005 0.01587 0.00132 0.01718 1.03505 D14 -0.01527 0.00003 0.02480 -0.00581 0.01901 0.00373 D15 2.10373 0.00001 0.02461 -0.00529 0.01933 2.12305 D16 -2.12988 0.00008 0.02241 -0.00311 0.01931 -2.11057 D17 1.80022 0.00028 0.07025 0.00992 0.08016 1.88039 D18 -2.39555 0.00025 0.06834 0.00964 0.07798 -2.31758 D19 -0.35008 0.00020 0.07382 0.00685 0.08068 -0.26940 D20 -1.31086 0.00025 0.07446 0.00379 0.07824 -1.23262 D21 0.77655 0.00022 0.07255 0.00351 0.07605 0.85260 D22 2.82202 0.00017 0.07803 0.00072 0.07876 2.90078 D23 3.09424 -0.00002 -0.00821 -0.00438 -0.01259 3.08165 D24 -1.05652 -0.00003 -0.00400 -0.00675 -0.01075 -1.06728 D25 0.95856 -0.00003 -0.00414 -0.00747 -0.01161 0.94695 D26 0.99202 0.00002 -0.00685 -0.00389 -0.01074 0.98128 D27 3.12444 0.00001 -0.00264 -0.00626 -0.00890 3.11554 D28 -1.14366 0.00001 -0.00278 -0.00697 -0.00975 -1.15342 D29 -1.02158 -0.00006 -0.00900 -0.00384 -0.01283 -1.03441 D30 1.11084 -0.00007 -0.00479 -0.00621 -0.01099 1.09985 D31 3.12593 -0.00007 -0.00493 -0.00693 -0.01185 3.11408 D32 -1.80971 -0.00001 -0.04939 0.01246 -0.03693 -1.84664 D33 1.32675 0.00003 -0.03897 0.00709 -0.03188 1.29487 D34 2.36132 -0.00020 -0.05025 0.01191 -0.03835 2.32297 D35 -0.78541 -0.00016 -0.03982 0.00653 -0.03330 -0.81870 D36 0.31241 0.00009 -0.05386 0.01637 -0.03749 0.27492 D37 -2.83432 0.00012 -0.04343 0.01099 -0.03244 -2.86676 D38 3.11394 0.00011 0.00399 -0.00108 0.00289 3.11683 D39 -0.02829 0.00010 0.00697 -0.00178 0.00519 -0.02310 D40 -0.02204 0.00007 -0.00740 0.00478 -0.00263 -0.02467 D41 3.11891 0.00006 -0.00443 0.00408 -0.00033 3.11859 D42 -3.05994 -0.00003 -0.01471 -0.00163 -0.01635 -3.07629 D43 -0.93633 -0.00019 -0.01103 -0.00545 -0.01649 -0.95282 D44 1.11098 -0.00004 -0.01252 -0.00228 -0.01482 1.09616 D45 0.07625 0.00001 -0.00378 -0.00727 -0.01104 0.06521 D46 2.19986 -0.00015 -0.00011 -0.01109 -0.01118 2.18868 D47 -2.03602 0.00000 -0.00160 -0.00791 -0.00951 -2.04552 D48 3.14149 -0.00003 0.00210 -0.00202 0.00007 3.14156 D49 -0.00209 0.00002 -0.00233 0.00188 -0.00046 -0.00255 D50 0.00052 -0.00003 -0.00087 -0.00133 -0.00219 -0.00166 D51 3.14012 0.00002 -0.00530 0.00257 -0.00271 3.13741 D52 3.13888 0.00007 -0.00333 0.00357 0.00023 3.13911 D53 -0.00255 0.00006 -0.00296 0.00293 -0.00003 -0.00258 D54 -0.00078 0.00002 0.00096 -0.00022 0.00074 -0.00004 D55 3.14097 0.00001 0.00133 -0.00085 0.00048 3.14145 D56 3.13541 0.00017 -0.00099 0.00449 0.00349 3.13890 D57 0.00657 -0.00023 -0.00270 -0.00454 -0.00724 -0.00067 D58 -0.00634 0.00018 -0.00136 0.00511 0.00375 -0.00259 D59 -3.13518 -0.00022 -0.00307 -0.00392 -0.00698 3.14102 D60 3.12446 -0.00020 0.00760 -0.00506 0.00254 3.12700 D61 -1.04949 -0.00030 0.01109 -0.00737 0.00370 -1.04579 D62 1.00759 -0.00007 0.00448 -0.00155 0.00295 1.01054 D63 -0.02977 0.00020 0.00927 0.00391 0.01317 -0.01660 D64 2.07947 0.00011 0.01275 0.00159 0.01433 2.09380 D65 -2.14664 0.00033 0.00615 0.00742 0.01358 -2.13305 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.151655 0.001800 NO RMS Displacement 0.041579 0.001200 NO Predicted change in Energy=-8.442305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091144 0.004767 -0.099433 2 6 0 -0.166722 0.055545 1.408216 3 6 0 0.942860 -0.067915 2.154448 4 6 0 1.068228 -0.062245 3.653595 5 6 0 1.387559 -1.479119 4.217442 6 6 0 1.602052 -1.496588 5.713993 7 6 0 2.852669 -1.633148 6.214034 8 6 0 3.237309 -1.641074 7.611070 9 6 0 4.505579 -1.781438 8.051116 10 6 0 4.813534 -1.775316 9.507778 11 6 0 6.273276 -1.944267 9.889649 12 1 0 6.380676 -1.909496 10.975650 13 1 0 6.657149 -2.901883 9.512730 14 1 0 6.884483 -1.155546 9.431491 15 8 0 3.942907 -1.643974 10.357003 16 1 0 5.334833 -1.902594 7.355536 17 1 0 2.472822 -1.525812 8.376313 18 1 0 3.673249 -1.749550 5.505191 19 6 0 0.360607 -1.355263 6.556772 20 1 0 0.565355 -1.307721 7.627770 21 1 0 -0.202840 -0.454042 6.282306 22 1 0 -0.311959 -2.206546 6.378316 23 1 0 0.556881 -2.146777 3.947217 24 1 0 2.280877 -1.862149 3.709179 25 1 0 1.886511 0.609746 3.947801 26 1 0 0.161979 0.326901 4.128672 27 1 0 1.885533 -0.217590 1.623930 28 6 0 -1.557955 0.256064 1.958232 29 1 0 -1.591994 0.297918 3.049575 30 1 0 -1.998007 1.186078 1.570514 31 1 0 -2.221953 -0.557499 1.633187 32 1 0 0.934852 -0.139309 -0.453091 33 1 0 -0.707760 -0.813487 -0.499227 34 1 0 -0.479423 0.931073 -0.547162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510396 0.000000 3 C 2.480812 1.342862 0.000000 4 C 3.928594 2.565288 1.504391 0.000000 5 C 4.798322 3.558474 2.538740 1.558021 0.000000 6 C 6.238341 4.906872 3.891786 2.566622 1.511945 7 C 7.156023 5.921511 4.751585 3.493968 2.481260 8 C 8.557993 7.276080 6.124871 4.781132 3.868399 9 C 9.526376 8.326646 7.099283 5.840308 4.950808 10 C 10.932660 9.682866 8.483442 7.157750 6.309729 11 C 12.003596 10.835475 9.579528 8.338039 7.500701 12 H 12.969438 11.758640 10.524964 9.232927 8.413669 13 H 12.098832 10.999761 9.738007 8.580736 7.604795 14 H 11.867780 10.749845 9.457334 8.270925 7.583348 15 O 11.328237 9.992907 8.875029 7.463331 6.652156 16 H 9.415721 8.334988 7.050304 5.940974 5.060428 17 H 8.986371 7.617235 6.570986 5.139940 4.298393 18 H 6.975678 5.898216 4.637930 3.614075 2.637387 19 C 6.808731 5.364334 4.623498 3.255926 2.557818 20 H 7.865321 6.409156 5.624667 4.195015 3.512226 21 H 6.399185 4.900789 4.301271 2.946054 2.800681 22 H 6.848350 5.462604 4.897895 3.731896 2.843746 23 H 4.628655 3.438073 2.772123 2.166324 1.099460 24 H 4.859771 3.868167 2.725206 2.171005 1.096841 25 H 4.545022 3.312461 2.136777 1.098962 2.164490 26 H 4.247906 2.753644 2.159447 1.094723 2.184408 27 H 2.631857 2.081559 1.092009 2.193550 2.926729 28 C 2.539424 1.509389 2.529336 3.142040 4.097676 29 H 3.500677 2.187282 2.713038 2.751606 3.660534 30 H 2.796488 2.158251 3.249950 3.911436 5.056834 31 H 2.803295 2.156480 3.244603 3.892636 4.533909 32 H 1.094760 2.171612 2.608528 4.109574 4.879950 33 H 1.099814 2.164781 3.212852 4.578693 5.203883 34 H 1.099666 2.165141 3.212408 4.585659 5.656510 6 7 8 9 10 6 C 0.000000 7 C 1.353784 0.000000 8 C 2.508753 1.449041 0.000000 9 C 3.738148 2.475676 1.349760 0.000000 10 C 4.978363 3.835877 2.469819 1.488871 0.000000 11 C 6.281469 5.030655 3.808011 2.555674 1.518295 12 H 7.119746 5.932638 4.612289 3.476390 2.151416 13 H 6.477596 5.192798 4.111113 2.832130 2.160577 14 H 6.468398 5.180314 4.105063 2.820701 2.163045 15 O 5.201813 4.284031 2.835141 2.377522 1.223285 16 H 4.097945 2.745317 2.129154 1.089115 2.218129 17 H 2.801257 2.198012 1.087807 2.074416 2.611780 18 H 2.097008 1.090577 2.153262 2.678717 4.161924 19 C 1.507128 2.530822 3.077117 4.426679 5.358492 20 H 2.184709 2.708571 2.692720 3.991115 4.669057 21 H 2.160444 3.275834 3.874182 5.201911 6.108473 22 H 2.146813 3.220349 3.799572 5.117387 6.020811 23 H 2.153283 3.266943 4.567740 5.706810 7.012625 24 H 2.147957 2.579475 4.023480 4.879368 6.328163 25 H 2.763511 3.331643 4.506704 5.423511 6.720812 26 H 2.812858 3.928147 5.045560 6.220734 7.415596 27 H 4.294743 4.899818 6.300750 7.114702 8.553056 28 C 5.211831 6.413625 7.651684 8.834087 10.085535 29 H 4.530045 5.787732 6.920194 8.155951 9.329387 30 H 6.109464 7.282814 8.478776 9.648885 10.870469 31 H 5.670792 6.920474 8.167788 9.378034 10.629691 32 H 6.349826 7.096487 8.519817 9.368469 10.813861 33 H 6.663780 7.643061 9.056787 10.061024 11.469522 34 H 7.030515 7.961899 9.326671 10.302347 11.680828 11 12 13 14 15 11 C 0.000000 12 H 1.091853 0.000000 13 H 1.098387 1.789247 0.000000 14 H 1.097981 1.790723 1.762944 0.000000 15 O 2.395667 2.529021 3.108415 3.122180 0.000000 16 H 2.702617 3.768165 2.720401 2.696124 3.318606 17 H 4.112024 4.709044 4.549022 4.551181 2.469462 18 H 5.101130 6.105872 5.127562 5.106926 4.860446 19 C 6.812830 7.488317 7.125739 7.131960 5.230486 20 H 6.172653 6.737091 6.573003 6.573275 4.355414 21 H 7.561334 8.215140 7.967873 7.787144 5.933490 22 H 7.467501 8.124967 7.673103 7.887665 5.852377 23 H 8.248071 9.130814 8.292067 8.431983 7.266590 24 H 7.358275 8.343393 7.342616 7.378166 6.855911 25 H 7.814873 8.714056 8.127666 7.626718 7.098301 26 H 8.700288 9.516028 9.033292 8.689626 7.547971 27 H 9.516082 10.513018 9.602443 9.318115 9.084818 28 C 11.361207 12.207594 11.598750 11.362966 10.218071 29 H 10.661917 11.456824 10.957164 10.709438 9.370409 30 H 12.141713 12.970795 12.437923 12.090359 10.977524 31 H 11.927330 12.771638 12.100486 12.004098 10.737359 32 H 11.778323 12.783062 11.819224 11.581701 11.321242 33 H 12.567509 13.532183 12.603276 12.505132 11.839600 34 H 12.759057 13.707845 12.916022 12.575953 12.045276 16 17 18 19 20 16 H 0.000000 17 H 3.061872 0.000000 18 H 2.491598 3.120004 0.000000 19 C 5.067595 2.793076 3.497839 0.000000 20 H 4.814136 2.060658 3.789401 1.091430 0.000000 21 H 5.823740 3.562685 4.160086 1.097727 1.768944 22 H 5.738781 3.494338 4.105250 1.099488 1.771638 23 H 5.874103 4.865524 3.506682 2.734006 3.774991 24 H 4.756491 4.683173 2.275311 3.471765 4.313440 25 H 5.460351 4.951372 3.344275 3.605048 4.354802 26 H 6.491665 5.178320 4.305284 2.960541 3.883090 27 H 6.898422 6.902973 4.539496 5.287025 6.243185 28 C 9.016719 7.785500 6.630905 5.236776 6.252802 29 H 8.447750 6.944268 6.159948 4.341208 5.309623 30 H 9.837526 8.582632 7.500850 6.073240 7.034217 31 H 9.573900 8.273348 7.153098 5.616736 6.653341 32 H 9.134750 9.068964 6.752245 7.137680 8.173250 33 H 9.969774 9.455090 7.491495 7.156958 8.240945 34 H 10.212144 9.714960 7.814180 7.509917 8.540098 21 22 23 24 25 21 H 0.000000 22 H 1.758521 0.000000 23 H 2.982477 2.582383 0.000000 24 H 3.843514 3.737072 1.763473 0.000000 25 H 3.308617 4.321131 3.060446 2.514504 0.000000 26 H 2.319721 3.421093 2.511564 3.075328 1.756908 27 H 5.110546 5.602599 3.299203 2.684983 2.466752 28 C 4.586742 5.210960 3.768586 4.721152 3.993473 29 H 3.598019 4.357906 3.376382 4.483313 3.606112 30 H 5.302227 6.121080 4.825359 5.672250 4.590548 31 H 5.069697 5.374354 3.949994 5.127117 4.857919 32 H 6.838053 7.245421 4.851340 4.701536 4.564492 33 H 6.809797 7.028362 4.811221 5.267098 5.341526 34 H 6.974000 7.604929 5.544955 5.791181 5.089753 26 27 28 29 30 26 H 0.000000 27 H 3.088825 0.000000 28 C 2.770198 3.491951 0.000000 29 H 2.059541 3.793601 1.092676 0.000000 30 H 3.456573 4.129772 1.099498 1.772371 0.000000 31 H 3.562687 4.121537 1.099287 1.770521 1.759017 32 H 4.669821 2.285593 3.490686 4.341058 3.801748 33 H 4.845036 3.404124 2.811739 3.822446 3.153859 34 H 4.758134 3.409704 2.809959 3.817750 2.618334 31 32 33 34 31 H 0.000000 32 H 3.806948 0.000000 33 H 2.627832 1.776181 0.000000 34 H 3.163254 1.776159 1.760092 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.903211 -1.205626 0.113544 2 6 0 -4.706130 -0.334868 -0.186577 3 6 0 -3.477849 -0.868714 -0.284622 4 6 0 -2.172825 -0.171139 -0.555718 5 6 0 -1.270714 -0.108122 0.713004 6 6 0 0.083746 0.513337 0.457657 7 6 0 1.185650 -0.271208 0.402637 8 6 0 2.546187 0.153112 0.140702 9 6 0 3.608552 -0.678406 0.098158 10 6 0 4.975114 -0.157708 -0.181338 11 6 0 6.096217 -1.181391 -0.201838 12 1 0 7.044610 -0.690710 -0.429711 13 1 0 6.168173 -1.686896 0.770653 14 1 0 5.892818 -1.959662 -0.949157 15 8 0 5.191272 1.029421 -0.382397 16 1 0 3.495603 -1.748487 0.266512 17 1 0 2.752171 1.205996 -0.039105 18 1 0 1.056243 -1.341179 0.569301 19 6 0 0.096193 2.009755 0.278735 20 1 0 1.081362 2.409964 0.032778 21 1 0 -0.598944 2.318897 -0.512605 22 1 0 -0.247570 2.499943 1.200916 23 1 0 -1.808705 0.462391 1.483649 24 1 0 -1.145539 -1.126271 1.101288 25 1 0 -1.622388 -0.718431 -1.333668 26 1 0 -2.333447 0.840005 -0.943285 27 1 0 -3.388838 -1.945438 -0.125787 28 6 0 -5.026284 1.129786 -0.361345 29 1 0 -4.149757 1.742548 -0.585318 30 1 0 -5.755101 1.273470 -1.171949 31 1 0 -5.493821 1.533367 0.548030 32 1 0 -5.624852 -2.257999 0.229856 33 1 0 -6.406568 -0.881997 1.036304 34 1 0 -6.653519 -1.137721 -0.687513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2635302 0.1664151 0.1584671 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 795.6292732957 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.71D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.003739 -0.000268 -0.000323 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620364172 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0099 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 -0.000404179 -0.000109345 -0.000308383 2 6 0.000672961 0.000330611 0.000493513 3 6 -0.000466432 -0.000173145 -0.000857759 4 6 0.000470782 -0.000978596 0.000931907 5 6 -0.000350838 0.001397804 -0.000758135 6 6 -0.000800796 -0.000209760 -0.000522429 7 6 0.001843822 0.000106881 0.003537890 8 6 -0.001991384 0.000141565 -0.004078834 9 6 0.002230011 -0.000138176 0.005335197 10 6 -0.000226341 -0.000168402 -0.005309801 11 6 0.001027248 -0.000366737 -0.000297360 12 1 0.000024612 0.000039904 -0.000217834 13 1 -0.000012730 0.000263896 0.000309436 14 1 -0.000053114 -0.000080659 0.000343711 15 8 -0.001353174 0.000260840 0.001787399 16 1 -0.000395899 0.000049599 -0.000352846 17 1 0.000170394 -0.000064320 0.000094388 18 1 -0.000315628 0.000061891 -0.000417692 19 6 -0.000255260 -0.000363531 -0.000293127 20 1 -0.000134292 -0.000029169 -0.000141341 21 1 0.000265944 -0.000048963 0.000151986 22 1 0.000085666 0.000318347 0.000154709 23 1 0.000270155 0.000017381 0.000340321 24 1 -0.000128844 -0.000139256 0.000100907 25 1 -0.000226495 0.000090870 0.000018431 26 1 0.000081132 -0.000111489 -0.000217314 27 1 -0.000128106 -0.000136865 0.000142946 28 6 -0.000288267 0.000067665 -0.000378725 29 1 -0.000081499 0.000051585 -0.000189363 30 1 0.000138948 -0.000282054 0.000265797 31 1 0.000102566 0.000143540 0.000106472 32 1 -0.000193917 0.000035961 0.000020229 33 1 0.000241920 0.000226963 0.000080895 34 1 0.000181035 -0.000204840 0.000124810 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335197 RMS 0.001061899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003434181 RMS 0.000480547 Search for a local minimum. Step number 6 out of a maximum of 165 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 4 5 6 DE= -7.45D-05 DEPred=-8.44D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.3637D+00 6.7100D-01 Trust test= 8.83D-01 RLast= 2.24D-01 DXMaxT set to 8.11D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00305 0.00486 0.00557 0.00612 Eigenvalues --- 0.00614 0.00639 0.01185 0.01255 0.01547 Eigenvalues --- 0.01903 0.02635 0.02723 0.02802 0.02810 Eigenvalues --- 0.02812 0.02819 0.02822 0.02869 0.04012 Eigenvalues --- 0.04115 0.05427 0.05470 0.06813 0.06845 Eigenvalues --- 0.06972 0.07177 0.07181 0.07265 0.07282 Eigenvalues --- 0.07340 0.09225 0.09438 0.12814 0.12913 Eigenvalues --- 0.15938 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16109 0.16175 0.16310 Eigenvalues --- 0.16654 0.21301 0.21951 0.22000 0.22047 Eigenvalues --- 0.22538 0.23377 0.24865 0.25001 0.25017 Eigenvalues --- 0.25040 0.25744 0.26717 0.29192 0.30571 Eigenvalues --- 0.30976 0.31180 0.31228 0.31378 0.31483 Eigenvalues --- 0.31986 0.32035 0.32100 0.32126 0.32153 Eigenvalues --- 0.32173 0.32201 0.32210 0.32216 0.32226 Eigenvalues --- 0.32233 0.32263 0.32291 0.32466 0.32659 Eigenvalues --- 0.33231 0.33297 0.33397 0.33787 0.35268 Eigenvalues --- 0.54564 0.56008 0.56268 0.58311 0.62212 Eigenvalues --- 1.06943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.01410835D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.32310 -0.08851 -0.18861 -0.04599 Iteration 1 RMS(Cart)= 0.03018628 RMS(Int)= 0.00025976 Iteration 2 RMS(Cart)= 0.00048514 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85423 0.00008 0.00021 0.00009 0.00030 2.85453 R2 2.06880 -0.00019 0.00040 -0.00037 0.00003 2.06882 R3 2.07835 -0.00033 0.00058 -0.00080 -0.00022 2.07812 R4 2.07807 -0.00029 0.00046 -0.00063 -0.00017 2.07790 R5 2.53764 -0.00040 0.00029 -0.00051 -0.00022 2.53742 R6 2.85233 0.00004 -0.00030 0.00028 -0.00002 2.85232 R7 2.84289 0.00052 -0.00205 0.00174 -0.00031 2.84257 R8 2.06360 -0.00016 0.00073 -0.00047 0.00027 2.06386 R9 2.94423 -0.00106 0.00110 -0.00315 -0.00205 2.94218 R10 2.07674 -0.00011 0.00108 -0.00032 0.00076 2.07750 R11 2.06873 -0.00020 -0.00016 -0.00029 -0.00045 2.06827 R12 2.85716 0.00010 -0.00004 0.00005 0.00001 2.85717 R13 2.07768 -0.00030 0.00079 -0.00065 0.00014 2.07782 R14 2.07273 -0.00010 0.00043 -0.00024 0.00019 2.07292 R15 2.55828 0.00114 -0.00104 0.00177 0.00074 2.55902 R16 2.84806 -0.00005 0.00038 -0.00005 0.00033 2.84839 R17 2.73829 -0.00245 0.00226 -0.00442 -0.00216 2.73613 R18 2.06089 0.00003 0.00012 0.00004 0.00015 2.06105 R19 2.55068 0.00170 -0.00139 0.00227 0.00088 2.55155 R20 2.05566 -0.00006 0.00007 -0.00014 -0.00008 2.05558 R21 2.81356 -0.00343 0.00526 -0.00707 -0.00182 2.81174 R22 2.05813 -0.00008 0.00006 -0.00006 -0.00000 2.05813 R23 2.86916 0.00100 -0.00121 0.00240 0.00119 2.87035 R24 2.31167 0.00223 -0.00190 0.00200 0.00010 2.31177 R25 2.06330 -0.00021 0.00049 -0.00036 0.00012 2.06343 R26 2.07565 -0.00034 0.00058 -0.00082 -0.00024 2.07541 R27 2.07488 -0.00023 0.00061 -0.00062 -0.00001 2.07487 R28 2.06250 -0.00017 0.00045 -0.00051 -0.00006 2.06244 R29 2.07440 -0.00021 0.00010 -0.00032 -0.00021 2.07419 R30 2.07773 -0.00032 0.00056 -0.00076 -0.00021 2.07752 R31 2.06486 -0.00018 0.00033 -0.00039 -0.00006 2.06480 R32 2.07775 -0.00039 0.00044 -0.00090 -0.00046 2.07729 R33 2.07735 -0.00020 0.00053 -0.00042 0.00010 2.07746 A1 1.95388 0.00003 0.00031 -0.00004 0.00027 1.95415 A2 1.93886 0.00008 -0.00013 0.00032 0.00019 1.93904 A3 1.93952 -0.00003 -0.00026 -0.00005 -0.00031 1.93921 A4 1.88609 -0.00006 -0.00010 -0.00023 -0.00032 1.88576 A5 1.88624 -0.00005 -0.00009 -0.00033 -0.00041 1.88583 A6 1.85536 0.00003 0.00026 0.00032 0.00059 1.85595 A7 2.10628 0.00008 -0.00105 0.00046 -0.00059 2.10568 A8 1.99799 -0.00036 -0.00059 -0.00083 -0.00142 1.99657 A9 2.17891 0.00027 0.00165 0.00038 0.00202 2.18093 A10 2.24244 0.00018 0.00339 -0.00042 0.00296 2.24541 A11 2.04420 -0.00002 -0.00091 0.00040 -0.00051 2.04369 A12 1.99622 -0.00017 -0.00245 0.00006 -0.00238 1.99383 A13 1.95443 0.00004 -0.00268 0.00076 -0.00192 1.95251 A14 1.90830 0.00001 0.00036 0.00001 0.00037 1.90867 A15 1.94422 -0.00013 0.00104 -0.00114 -0.00011 1.94412 A16 1.88240 -0.00001 -0.00002 0.00049 0.00047 1.88287 A17 1.91335 0.00012 0.00051 0.00043 0.00094 1.91429 A18 1.85757 -0.00003 0.00096 -0.00057 0.00039 1.85796 A19 1.97991 0.00057 0.00140 0.00137 0.00277 1.98268 A20 1.88435 0.00007 -0.00061 0.00146 0.00085 1.88520 A21 1.89315 -0.00007 -0.00071 0.00080 0.00009 1.89325 A22 1.92138 -0.00040 0.00069 -0.00247 -0.00179 1.91959 A23 1.91675 -0.00021 -0.00091 -0.00049 -0.00140 1.91535 A24 1.86438 0.00002 0.00007 -0.00073 -0.00067 1.86371 A25 2.09188 0.00007 0.00013 -0.00022 -0.00010 2.09179 A26 2.02146 -0.00021 0.00081 -0.00096 -0.00016 2.02130 A27 2.16984 0.00014 -0.00092 0.00118 0.00025 2.17009 A28 2.21665 0.00027 0.00044 0.00098 0.00142 2.21806 A29 2.05531 -0.00068 0.00158 -0.00333 -0.00175 2.05356 A30 2.01123 0.00041 -0.00201 0.00235 0.00034 2.01157 A31 2.17039 0.00037 -0.00129 0.00130 0.00001 2.17040 A32 2.08415 0.00001 0.00006 0.00040 0.00045 2.08460 A33 2.02865 -0.00038 0.00123 -0.00169 -0.00046 2.02819 A34 2.10934 0.00101 -0.00189 0.00353 0.00164 2.11098 A35 2.11622 -0.00105 0.00321 -0.00477 -0.00157 2.11466 A36 2.05762 0.00004 -0.00131 0.00124 -0.00007 2.05755 A37 2.03138 -0.00016 -0.00113 0.00002 -0.00111 2.03027 A38 2.13227 0.00047 -0.00040 0.00139 0.00098 2.13325 A39 2.11953 -0.00030 0.00154 -0.00141 0.00013 2.11966 A40 1.91898 -0.00009 0.00184 -0.00144 0.00041 1.91939 A41 1.92486 0.00026 -0.00023 0.00147 0.00124 1.92610 A42 1.92870 0.00017 -0.00101 0.00087 -0.00014 1.92856 A43 1.91209 -0.00014 0.00005 -0.00070 -0.00065 1.91144 A44 1.91495 -0.00019 -0.00050 -0.00117 -0.00167 1.91328 A45 1.86349 -0.00001 -0.00020 0.00101 0.00080 1.86430 A46 1.98044 0.00009 -0.00051 0.00058 0.00008 1.98052 A47 1.93903 -0.00017 0.00146 -0.00142 0.00004 1.93908 A48 1.91826 0.00027 -0.00088 0.00180 0.00091 1.91917 A49 1.88166 -0.00008 -0.00037 -0.00078 -0.00115 1.88050 A50 1.88362 -0.00015 -0.00018 -0.00035 -0.00053 1.88309 A51 1.85573 0.00002 0.00051 0.00013 0.00064 1.85637 A52 1.97986 0.00008 0.00069 0.00012 0.00080 1.98067 A53 1.93133 0.00007 -0.00028 -0.00002 -0.00030 1.93102 A54 1.92909 0.00004 -0.00069 0.00080 0.00012 1.92921 A55 1.88319 -0.00014 0.00006 -0.00093 -0.00086 1.88232 A56 1.88059 -0.00006 -0.00018 -0.00012 -0.00030 1.88029 A57 1.85457 0.00000 0.00040 0.00011 0.00051 1.85509 D1 0.00151 -0.00002 0.00372 -0.00072 0.00301 0.00451 D2 3.13925 -0.00001 0.00462 0.00032 0.00493 -3.13900 D3 2.11183 -0.00002 0.00372 -0.00081 0.00291 2.11474 D4 -1.03361 -0.00001 0.00462 0.00022 0.00484 -1.02877 D5 -2.10948 0.00005 0.00380 -0.00024 0.00356 -2.10591 D6 1.02827 0.00006 0.00470 0.00080 0.00549 1.03376 D7 -3.12573 -0.00002 -0.00150 -0.00060 -0.00210 -3.12783 D8 -0.01339 0.00004 -0.00025 0.00148 0.00123 -0.01216 D9 0.02013 -0.00004 -0.00248 -0.00175 -0.00423 0.01590 D10 3.13247 0.00002 -0.00123 0.00033 -0.00090 3.13157 D11 -3.13383 0.00001 0.01184 -0.00459 0.00725 -3.12658 D12 -1.01451 -0.00007 0.01220 -0.00573 0.00647 -1.00804 D13 1.03505 0.00000 0.01210 -0.00511 0.00699 1.04204 D14 0.00373 0.00002 0.01276 -0.00350 0.00926 0.01300 D15 2.12305 -0.00005 0.01313 -0.00464 0.00848 2.13154 D16 -2.11057 0.00002 0.01302 -0.00402 0.00900 -2.10157 D17 1.88039 0.00020 0.05140 0.00435 0.05575 1.93614 D18 -2.31758 0.00022 0.04992 0.00545 0.05536 -2.26222 D19 -0.26940 0.00011 0.05193 0.00407 0.05600 -0.21339 D20 -1.23262 0.00014 0.05016 0.00231 0.05247 -1.18015 D21 0.85260 0.00016 0.04867 0.00341 0.05208 0.90468 D22 2.90078 0.00005 0.05069 0.00203 0.05272 2.95351 D23 3.08165 0.00006 -0.00762 -0.00043 -0.00805 3.07359 D24 -1.06728 -0.00003 -0.00627 -0.00162 -0.00790 -1.07517 D25 0.94695 -0.00000 -0.00689 -0.00130 -0.00819 0.93876 D26 0.98128 0.00003 -0.00641 -0.00123 -0.00764 0.97364 D27 3.11554 -0.00006 -0.00506 -0.00242 -0.00748 3.10805 D28 -1.15342 -0.00003 -0.00568 -0.00210 -0.00778 -1.16119 D29 -1.03441 0.00000 -0.00781 -0.00105 -0.00886 -1.04327 D30 1.09985 -0.00008 -0.00646 -0.00225 -0.00870 1.09115 D31 3.11408 -0.00006 -0.00707 -0.00193 -0.00899 3.10508 D32 -1.84664 0.00004 -0.02561 0.00836 -0.01725 -1.86389 D33 1.29487 0.00005 -0.02282 0.00899 -0.01383 1.28104 D34 2.32297 -0.00016 -0.02627 0.00732 -0.01895 2.30402 D35 -0.81870 -0.00015 -0.02349 0.00796 -0.01553 -0.83423 D36 0.27492 0.00018 -0.02622 0.00998 -0.01624 0.25867 D37 -2.86676 0.00019 -0.02343 0.01061 -0.01282 -2.87958 D38 3.11683 0.00012 0.00106 0.00374 0.00480 3.12163 D39 -0.02310 0.00007 0.00293 0.00166 0.00459 -0.01850 D40 -0.02467 0.00011 -0.00198 0.00305 0.00107 -0.02360 D41 3.11859 0.00006 -0.00011 0.00097 0.00086 3.11945 D42 -3.07629 -0.00001 -0.00935 -0.00764 -0.01699 -3.09328 D43 -0.95282 -0.00017 -0.00910 -0.00930 -0.01840 -0.97122 D44 1.09616 -0.00008 -0.00813 -0.00889 -0.01701 1.07915 D45 0.06521 0.00000 -0.00642 -0.00697 -0.01339 0.05182 D46 2.18868 -0.00016 -0.00617 -0.00864 -0.01481 2.17387 D47 -2.04552 -0.00007 -0.00520 -0.00822 -0.01342 -2.05894 D48 3.14156 -0.00004 0.00034 -0.00111 -0.00077 3.14079 D49 -0.00255 0.00001 -0.00039 0.00006 -0.00033 -0.00288 D50 -0.00166 0.00001 -0.00149 0.00092 -0.00057 -0.00223 D51 3.13741 0.00006 -0.00223 0.00210 -0.00013 3.13728 D52 3.13911 0.00004 -0.00033 0.00082 0.00049 3.13960 D53 -0.00258 0.00004 -0.00042 0.00080 0.00038 -0.00220 D54 -0.00004 -0.00001 0.00038 -0.00032 0.00006 0.00002 D55 3.14145 -0.00001 0.00030 -0.00035 -0.00005 3.14141 D56 3.13890 0.00001 -0.00092 -0.00017 -0.00109 3.13781 D57 -0.00067 -0.00001 -0.00131 0.00077 -0.00053 -0.00120 D58 -0.00259 0.00001 -0.00083 -0.00015 -0.00098 -0.00358 D59 3.14102 -0.00001 -0.00122 0.00079 -0.00043 3.14059 D60 3.12700 -0.00004 0.00514 0.00051 0.00565 3.13265 D61 -1.04579 -0.00010 0.00624 -0.00034 0.00590 -1.03989 D62 1.01054 0.00015 0.00521 0.00235 0.00757 1.01811 D63 -0.01660 -0.00002 0.00552 -0.00043 0.00510 -0.01150 D64 2.09380 -0.00008 0.00662 -0.00127 0.00535 2.09915 D65 -2.13305 0.00017 0.00560 0.00142 0.00702 -2.12604 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.107167 0.001800 NO RMS Displacement 0.030209 0.001200 NO Predicted change in Energy=-4.995671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080076 0.000773 -0.104927 2 6 0 -0.172528 0.060304 1.401618 3 6 0 0.924370 -0.090843 2.161182 4 6 0 1.037253 -0.080413 3.661130 5 6 0 1.389025 -1.487945 4.226067 6 6 0 1.603900 -1.503130 5.722595 7 6 0 2.855799 -1.632041 6.222510 8 6 0 3.241912 -1.642512 7.617938 9 6 0 4.512093 -1.775842 8.056080 10 6 0 4.823889 -1.773929 9.510953 11 6 0 6.286687 -1.935972 9.886581 12 1 0 6.397876 -1.911010 10.972536 13 1 0 6.677507 -2.886543 9.499482 14 1 0 6.890196 -1.137218 9.435672 15 8 0 3.955617 -1.651901 10.364046 16 1 0 5.340251 -1.888268 7.357735 17 1 0 2.477930 -1.535800 8.384866 18 1 0 3.676164 -1.739597 5.511897 19 6 0 0.361050 -1.373112 6.565438 20 1 0 0.564077 -1.340380 7.637285 21 1 0 -0.200998 -0.467405 6.303607 22 1 0 -0.312038 -2.221216 6.374896 23 1 0 0.574752 -2.175831 3.956347 24 1 0 2.291286 -1.850681 3.718498 25 1 0 1.835567 0.613101 3.961685 26 1 0 0.117250 0.284822 4.128134 27 1 0 1.868614 -0.267884 1.641712 28 6 0 -1.565363 0.299434 1.931768 29 1 0 -1.612763 0.354628 3.021986 30 1 0 -1.977989 1.235217 1.528768 31 1 0 -2.244371 -0.501930 1.607243 32 1 0 0.945147 -0.176439 -0.445580 33 1 0 -0.716571 -0.799666 -0.509280 34 1 0 -0.433492 0.936975 -0.560654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510553 0.000000 3 C 2.480434 1.342747 0.000000 4 C 3.929147 2.566859 1.504225 0.000000 5 C 4.809578 3.579530 2.536050 1.556934 0.000000 6 C 6.249600 4.926546 3.891012 2.568044 1.511951 7 C 7.163931 5.939343 4.753956 3.503617 2.481527 8 C 8.566133 7.293875 6.128202 4.791347 3.868058 9 C 9.531338 8.342600 7.103577 5.853596 4.950297 10 C 10.939085 9.699996 8.488708 7.171265 6.309525 11 C 12.004869 10.849017 9.583357 8.352000 7.498616 12 H 12.974165 11.775346 10.531488 9.249002 8.413229 13 H 12.093229 11.008283 9.734741 8.589132 7.598225 14 H 11.870246 10.763928 9.465949 8.289700 7.584582 15 O 11.340968 10.014906 8.883262 7.477668 6.655003 16 H 9.414868 8.346436 7.052298 5.953908 5.057647 17 H 8.998946 7.637946 6.575385 5.148532 4.299257 18 H 6.977602 5.911554 4.638755 3.625201 2.635848 19 C 6.824655 5.385575 4.621581 3.250127 2.557846 20 H 7.883874 6.433354 5.628398 4.197764 3.512652 21 H 6.426751 4.930394 4.309053 2.943759 2.808175 22 H 6.854133 5.473416 4.880838 3.710545 2.837035 23 H 4.654068 3.476401 2.773450 2.166064 1.099535 24 H 4.865163 3.884608 2.718588 2.170193 1.096940 25 H 4.536735 3.300299 2.137201 1.099365 2.164184 26 H 4.247167 2.751048 2.159043 1.094484 2.183965 27 H 2.630649 2.081253 1.092150 2.191885 2.897835 28 C 2.538385 1.509380 2.530556 3.147790 4.145713 29 H 3.500275 2.187805 2.715966 2.760498 3.722314 30 H 2.791932 2.157840 3.253009 3.920400 5.101746 31 H 2.805068 2.156599 3.242955 3.894249 4.586069 32 H 1.094774 2.171955 2.608250 4.108865 4.872511 33 H 1.099695 2.164963 3.213485 4.580997 5.227884 34 H 1.099575 2.164987 3.210700 4.584935 5.666966 6 7 8 9 10 6 C 0.000000 7 C 1.354173 0.000000 8 C 2.508952 1.447899 0.000000 9 C 3.738598 2.475069 1.350224 0.000000 10 C 4.979290 3.835019 2.470512 1.487910 0.000000 11 C 6.281292 5.028795 3.808348 2.554518 1.518925 12 H 7.121128 5.931853 4.613624 3.475653 2.152313 13 H 6.474581 5.188234 4.109882 2.829502 2.161930 14 H 6.470376 5.181276 4.107244 2.822497 2.163491 15 O 5.205361 4.285127 2.837353 2.377338 1.223338 16 H 4.096625 2.743517 2.128644 1.089115 2.217217 17 H 2.802264 2.197232 1.087766 2.074498 2.613103 18 H 2.096327 1.090659 2.152535 2.678238 4.160637 19 C 1.507304 2.531485 3.078912 4.428924 5.362243 20 H 2.184894 2.708993 2.694895 3.993976 4.673820 21 H 2.160546 3.272150 3.868071 5.195805 6.102751 22 H 2.147548 3.225762 3.809280 5.128058 6.034291 23 H 2.152047 3.261040 4.561297 5.698286 7.005023 24 H 2.147020 2.576151 4.019037 4.873623 6.322382 25 H 2.762771 3.345575 4.520374 5.443796 6.739611 26 H 2.819433 3.944671 5.065260 6.244176 7.440810 27 H 4.271945 4.880489 6.284173 7.099721 8.539718 28 C 5.259641 6.456604 7.695036 8.874088 10.127459 29 H 4.592545 5.844507 6.977049 8.209438 9.384453 30 H 6.157650 7.322424 8.520956 9.684702 10.910353 31 H 5.722561 6.970622 8.217584 9.426566 10.679275 32 H 6.343535 7.087510 8.511453 9.357319 10.804128 33 H 6.686980 7.666269 9.079188 10.082521 11.491343 34 H 7.041612 7.964333 9.330151 10.298849 11.680169 11 12 13 14 15 11 C 0.000000 12 H 1.091918 0.000000 13 H 1.098257 1.788783 0.000000 14 H 1.097976 1.789717 1.763363 0.000000 15 O 2.396364 2.530223 3.111349 3.120662 0.000000 16 H 2.700570 3.766414 2.715122 2.698931 3.318281 17 H 4.113626 4.711985 4.550091 4.553148 2.472690 18 H 5.098162 6.103743 5.120975 5.107727 4.860981 19 C 6.816156 7.493672 7.127182 7.136080 5.237181 20 H 6.177566 6.744088 6.575136 6.579913 4.362890 21 H 7.555425 8.211457 7.961135 7.780971 5.930231 22 H 7.480406 8.139870 7.685014 7.900353 5.869440 23 H 8.237197 9.121723 8.274967 8.425352 7.263840 24 H 7.349541 8.335994 7.330193 7.371912 6.853672 25 H 7.836749 8.737153 8.146109 7.653589 7.114428 26 H 8.726603 9.545354 9.052398 8.721523 7.574335 27 H 9.501566 10.501351 9.577441 9.312242 9.074702 28 C 11.398718 12.248866 11.634674 11.396009 10.266072 29 H 10.713115 11.511503 11.008711 10.754594 9.430741 30 H 12.174332 13.009175 12.467510 12.115787 11.027478 31 H 11.974258 12.821180 12.147992 12.046917 10.790917 32 H 11.763569 12.771624 11.794443 11.571769 11.317594 33 H 12.586133 13.552953 12.617558 12.525131 11.865280 34 H 12.749877 13.703762 12.899300 12.564443 12.054694 16 17 18 19 20 16 H 0.000000 17 H 3.061391 0.000000 18 H 2.489660 3.119495 0.000000 19 C 5.068093 2.796062 3.497748 0.000000 20 H 4.815617 2.063952 3.789688 1.091398 0.000000 21 H 5.816827 3.556650 4.156640 1.097615 1.768084 22 H 5.746755 3.506236 4.108829 1.099379 1.771179 23 H 5.861921 4.862459 3.496969 2.738135 3.774573 24 H 4.747805 4.680702 2.268592 3.472599 4.312836 25 H 5.483869 4.959328 3.365434 3.591486 4.352335 26 H 6.514014 5.196849 4.321914 2.957809 3.892953 27 H 6.881194 6.888324 4.517910 5.266627 6.228882 28 C 9.050672 7.833184 6.666976 5.289553 6.306856 29 H 8.495511 7.004853 6.209524 4.408750 5.377051 30 H 9.863552 8.633645 7.528897 6.135351 7.099985 31 H 9.618554 8.324973 7.199366 5.668410 6.704610 32 H 9.118060 9.064991 6.737466 7.136355 8.175126 33 H 9.987996 9.479059 7.512267 7.179257 8.264318 34 H 10.198970 9.726938 7.805715 7.533192 8.566663 21 22 23 24 25 21 H 0.000000 22 H 1.758768 0.000000 23 H 3.005019 2.576400 0.000000 24 H 3.848080 3.737785 1.763174 0.000000 25 H 3.286289 4.297575 3.060691 2.517348 0.000000 26 H 2.323749 3.393000 2.508711 3.074834 1.757295 27 H 5.104545 5.565409 3.266784 2.645173 2.481835 28 C 4.643545 5.259837 3.847849 4.763311 3.973069 29 H 3.665769 4.423671 3.472963 4.537633 3.583409 30 H 5.371752 6.181204 4.903557 5.704769 4.566106 31 H 5.121758 5.424054 4.033322 5.181574 4.840722 32 H 6.851995 7.230527 4.848888 4.685587 4.565108 33 H 6.840442 7.041046 4.848006 5.293953 5.338431 34 H 7.010309 7.621731 5.577582 5.788487 5.070017 26 27 28 29 30 26 H 0.000000 27 H 3.091126 0.000000 28 C 2.766844 3.492589 0.000000 29 H 2.054600 3.796402 1.092643 0.000000 30 H 3.471309 4.131395 1.099254 1.771589 0.000000 31 H 3.542756 4.119783 1.099342 1.770344 1.759204 32 H 4.670871 2.284281 3.490114 4.341537 3.799414 33 H 4.834975 3.404811 2.808413 3.821700 3.144131 34 H 4.765853 3.406141 2.810651 3.816427 2.615359 31 32 33 34 31 H 0.000000 32 H 3.806974 0.000000 33 H 2.627259 1.775887 0.000000 34 H 3.170096 1.775832 1.760311 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.901701 -1.223863 0.115035 2 6 0 -4.716976 -0.337884 -0.190317 3 6 0 -3.478740 -0.852019 -0.263842 4 6 0 -2.181257 -0.141795 -0.537364 5 6 0 -1.262569 -0.107839 0.719179 6 6 0 0.091035 0.515033 0.462693 7 6 0 1.192761 -0.269699 0.398036 8 6 0 2.552795 0.154376 0.139424 9 6 0 3.614005 -0.678866 0.087994 10 6 0 4.981395 -0.160431 -0.186497 11 6 0 6.098564 -1.189129 -0.215577 12 1 0 7.050290 -0.700112 -0.433213 13 1 0 6.165131 -1.708261 0.749949 14 1 0 5.895709 -1.955673 -0.975057 15 8 0 5.202653 1.027621 -0.376587 16 1 0 3.497534 -1.750160 0.245905 17 1 0 2.761072 1.208497 -0.029943 18 1 0 1.061099 -1.341104 0.553903 19 6 0 0.103549 2.013306 0.298415 20 1 0 1.090886 2.417149 0.067708 21 1 0 -0.581698 2.329163 -0.498723 22 1 0 -0.251312 2.494956 1.220760 23 1 0 -1.787965 0.447253 1.509628 24 1 0 -1.134906 -1.134324 1.084293 25 1 0 -1.639909 -0.666976 -1.337195 26 1 0 -2.352328 0.877817 -0.896559 27 1 0 -3.373617 -1.923887 -0.082628 28 6 0 -5.063013 1.116816 -0.396070 29 1 0 -4.197615 1.741276 -0.630597 30 1 0 -5.791298 1.230263 -1.211601 31 1 0 -5.540544 1.530594 0.503544 32 1 0 -5.605801 -2.267974 0.259274 33 1 0 -6.422815 -0.888829 1.023617 34 1 0 -6.642219 -1.188675 -0.697037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2582190 0.1657931 0.1579065 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 795.0262363525 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.71D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001087 -0.000156 -0.000168 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620434968 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0099 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 -0.000230418 -0.000078172 -0.000282229 2 6 0.000523466 0.000060074 0.000396766 3 6 -0.000311781 -0.000076078 -0.000808938 4 6 0.000362900 -0.000800055 0.000777376 5 6 -0.000190654 0.001095652 -0.000637385 6 6 -0.000763591 -0.000386029 -0.000238550 7 6 0.001460954 0.000185648 0.002551301 8 6 -0.001575915 0.000149532 -0.003138410 9 6 0.001796642 -0.000060625 0.004605757 10 6 0.000130669 -0.000333917 -0.004881222 11 6 0.000889229 -0.000200640 -0.000040316 12 1 -0.000083953 0.000037299 -0.000217149 13 1 -0.000045305 0.000246808 0.000198106 14 1 -0.000059558 -0.000117297 0.000222142 15 8 -0.001333515 0.000276465 0.001693498 16 1 -0.000339714 0.000046676 -0.000311569 17 1 0.000080846 -0.000045783 0.000107408 18 1 -0.000284510 0.000028928 -0.000312460 19 6 -0.000081141 -0.000299833 -0.000143834 20 1 -0.000022702 -0.000042044 -0.000092319 21 1 0.000181956 -0.000009374 0.000051430 22 1 0.000082262 0.000304113 0.000064277 23 1 0.000208851 0.000066618 0.000264619 24 1 -0.000142380 -0.000115830 0.000094536 25 1 -0.000212591 0.000003510 -0.000016127 26 1 0.000035807 -0.000042168 -0.000139568 27 1 -0.000134772 -0.000007596 0.000102962 28 6 -0.000232304 0.000036605 -0.000178930 29 1 -0.000007199 0.000031727 -0.000135223 30 1 0.000071297 -0.000191423 0.000201788 31 1 0.000122949 0.000184519 0.000040122 32 1 -0.000175754 0.000047325 0.000048932 33 1 0.000174318 0.000200674 0.000070859 34 1 0.000105613 -0.000195309 0.000082352 ------------------------------------------------------------------- Cartesian Forces: Max 0.004881222 RMS 0.000894966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003062930 RMS 0.000401877 Search for a local minimum. Step number 7 out of a maximum of 165 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 5 6 7 DE= -7.08D-05 DEPred=-5.00D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.3637D+00 4.4542D-01 Trust test= 1.42D+00 RLast= 1.48D-01 DXMaxT set to 8.11D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00306 0.00486 0.00542 0.00614 Eigenvalues --- 0.00614 0.00638 0.01210 0.01274 0.01541 Eigenvalues --- 0.01748 0.02634 0.02723 0.02786 0.02809 Eigenvalues --- 0.02812 0.02815 0.02820 0.02872 0.04010 Eigenvalues --- 0.04128 0.05418 0.05475 0.06797 0.06840 Eigenvalues --- 0.06971 0.07175 0.07180 0.07244 0.07264 Eigenvalues --- 0.07308 0.09180 0.09381 0.12800 0.12906 Eigenvalues --- 0.15731 0.15970 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16087 0.16137 0.16221 Eigenvalues --- 0.16543 0.21619 0.21880 0.21993 0.22033 Eigenvalues --- 0.22756 0.22920 0.24909 0.24990 0.25003 Eigenvalues --- 0.25336 0.25459 0.26260 0.28787 0.30329 Eigenvalues --- 0.30705 0.31192 0.31266 0.31364 0.31427 Eigenvalues --- 0.31987 0.32033 0.32099 0.32121 0.32154 Eigenvalues --- 0.32168 0.32199 0.32211 0.32218 0.32226 Eigenvalues --- 0.32237 0.32287 0.32327 0.32469 0.32686 Eigenvalues --- 0.33206 0.33298 0.33381 0.33811 0.35009 Eigenvalues --- 0.45738 0.55577 0.56077 0.56717 0.60132 Eigenvalues --- 1.03710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.34421571D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.39040 -0.95571 -0.60492 -0.11834 0.28857 Iteration 1 RMS(Cart)= 0.04368896 RMS(Int)= 0.00055949 Iteration 2 RMS(Cart)= 0.00102673 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85453 0.00007 0.00059 0.00002 0.00061 2.85514 R2 2.06882 -0.00019 -0.00019 -0.00006 -0.00025 2.06857 R3 2.07812 -0.00027 -0.00074 -0.00005 -0.00079 2.07733 R4 2.07790 -0.00023 -0.00066 0.00006 -0.00060 2.07730 R5 2.53742 -0.00042 -0.00085 -0.00017 -0.00101 2.53641 R6 2.85232 0.00003 -0.00012 0.00020 0.00008 2.85240 R7 2.84257 0.00047 0.00070 0.00056 0.00127 2.84384 R8 2.06386 -0.00016 0.00013 -0.00017 -0.00004 2.06383 R9 2.94218 -0.00083 -0.00456 -0.00094 -0.00550 2.93668 R10 2.07750 -0.00016 0.00059 0.00008 0.00067 2.07816 R11 2.06827 -0.00010 -0.00060 0.00028 -0.00032 2.06795 R12 2.85717 0.00012 0.00068 -0.00009 0.00059 2.85777 R13 2.07782 -0.00026 -0.00054 0.00032 -0.00022 2.07760 R14 2.07292 -0.00012 0.00027 -0.00021 0.00006 2.07297 R15 2.55902 0.00074 0.00153 0.00046 0.00199 2.56101 R16 2.84839 -0.00020 0.00003 -0.00063 -0.00061 2.84779 R17 2.73613 -0.00184 -0.00644 -0.00040 -0.00684 2.72930 R18 2.06105 -0.00001 0.00049 -0.00028 0.00021 2.06126 R19 2.55155 0.00132 0.00298 0.00027 0.00325 2.55480 R20 2.05558 0.00001 0.00024 -0.00004 0.00020 2.05578 R21 2.81174 -0.00306 -0.00731 -0.00278 -0.01009 2.80165 R22 2.05813 -0.00006 -0.00003 0.00012 0.00009 2.05822 R23 2.87035 0.00072 0.00379 -0.00047 0.00331 2.87367 R24 2.31177 0.00216 0.00129 0.00114 0.00243 2.31421 R25 2.06343 -0.00022 -0.00025 0.00010 -0.00015 2.06328 R26 2.07541 -0.00030 -0.00069 -0.00025 -0.00094 2.07447 R27 2.07487 -0.00021 -0.00015 -0.00029 -0.00045 2.07443 R28 2.06244 -0.00010 0.00021 -0.00021 -0.00001 2.06244 R29 2.07419 -0.00011 -0.00063 0.00061 -0.00002 2.07417 R30 2.07752 -0.00030 -0.00070 -0.00026 -0.00096 2.07657 R31 2.06480 -0.00013 -0.00012 0.00002 -0.00010 2.06469 R32 2.07729 -0.00026 -0.00106 0.00017 -0.00089 2.07640 R33 2.07746 -0.00022 -0.00025 -0.00016 -0.00041 2.07705 A1 1.95415 -0.00001 0.00051 -0.00026 0.00025 1.95440 A2 1.93904 0.00005 0.00075 -0.00056 0.00019 1.93923 A3 1.93921 0.00001 -0.00066 0.00044 -0.00022 1.93899 A4 1.88576 -0.00002 -0.00075 0.00043 -0.00032 1.88545 A5 1.88583 -0.00003 -0.00118 0.00053 -0.00065 1.88518 A6 1.85595 -0.00001 0.00132 -0.00057 0.00075 1.85670 A7 2.10568 0.00014 -0.00015 0.00027 0.00013 2.10582 A8 1.99657 -0.00015 -0.00242 0.00066 -0.00175 1.99482 A9 2.18093 0.00001 0.00255 -0.00094 0.00162 2.18254 A10 2.24541 -0.00009 0.00337 -0.00153 0.00182 2.24723 A11 2.04369 0.00008 -0.00035 0.00072 0.00036 2.04405 A12 1.99383 0.00002 -0.00287 0.00085 -0.00204 1.99179 A13 1.95251 0.00018 -0.00188 0.00090 -0.00097 1.95153 A14 1.90867 -0.00003 0.00013 0.00036 0.00051 1.90917 A15 1.94412 -0.00016 -0.00100 -0.00084 -0.00182 1.94229 A16 1.88287 -0.00004 0.00047 0.00092 0.00139 1.88426 A17 1.91429 0.00004 0.00234 -0.00106 0.00127 1.91556 A18 1.85796 -0.00000 0.00004 -0.00027 -0.00023 1.85773 A19 1.98268 0.00035 0.00505 -0.00113 0.00392 1.98661 A20 1.88520 0.00005 0.00170 0.00012 0.00183 1.88703 A21 1.89325 -0.00001 0.00074 0.00091 0.00165 1.89490 A22 1.91959 -0.00029 -0.00426 -0.00046 -0.00473 1.91486 A23 1.91535 -0.00012 -0.00190 0.00051 -0.00140 1.91395 A24 1.86371 0.00001 -0.00162 0.00014 -0.00150 1.86222 A25 2.09179 0.00015 0.00078 -0.00006 0.00073 2.09252 A26 2.02130 -0.00008 -0.00048 -0.00008 -0.00055 2.02075 A27 2.17009 -0.00008 -0.00036 0.00017 -0.00018 2.16991 A28 2.21806 -0.00007 0.00150 -0.00096 0.00054 2.21860 A29 2.05356 -0.00040 -0.00436 0.00000 -0.00436 2.04920 A30 2.01157 0.00047 0.00285 0.00096 0.00382 2.01539 A31 2.17040 0.00036 0.00070 0.00092 0.00162 2.17202 A32 2.08460 -0.00004 0.00049 -0.00003 0.00046 2.08506 A33 2.02819 -0.00032 -0.00119 -0.00089 -0.00207 2.02611 A34 2.11098 0.00074 0.00499 0.00013 0.00512 2.11610 A35 2.11466 -0.00084 -0.00534 -0.00132 -0.00666 2.10800 A36 2.05755 0.00010 0.00035 0.00119 0.00154 2.05909 A37 2.03027 0.00006 -0.00213 0.00208 -0.00006 2.03022 A38 2.13325 0.00028 0.00233 0.00003 0.00235 2.13560 A39 2.11966 -0.00034 -0.00016 -0.00212 -0.00229 2.11737 A40 1.91939 -0.00019 -0.00021 -0.00102 -0.00123 1.91816 A41 1.92610 0.00016 0.00293 -0.00064 0.00229 1.92840 A42 1.92856 0.00014 0.00126 -0.00091 0.00035 1.92891 A43 1.91144 -0.00003 -0.00200 0.00125 -0.00075 1.91068 A44 1.91328 -0.00007 -0.00381 0.00139 -0.00243 1.91085 A45 1.86430 -0.00002 0.00180 -0.00001 0.00180 1.86610 A46 1.98052 -0.00001 0.00010 -0.00016 -0.00007 1.98045 A47 1.93908 -0.00017 -0.00072 -0.00075 -0.00148 1.93760 A48 1.91917 0.00019 0.00229 -0.00015 0.00213 1.92130 A49 1.88050 0.00002 -0.00238 0.00100 -0.00138 1.87913 A50 1.88309 -0.00004 -0.00099 0.00095 -0.00004 1.88304 A51 1.85637 0.00001 0.00174 -0.00087 0.00087 1.85724 A52 1.98067 -0.00001 0.00111 -0.00050 0.00061 1.98128 A53 1.93102 0.00009 0.00060 -0.00083 -0.00022 1.93080 A54 1.92921 0.00001 -0.00043 0.00082 0.00040 1.92960 A55 1.88232 -0.00009 -0.00167 -0.00002 -0.00169 1.88063 A56 1.88029 0.00001 -0.00088 0.00104 0.00016 1.88045 A57 1.85509 -0.00002 0.00122 -0.00049 0.00073 1.85582 D1 0.00451 -0.00001 0.00425 -0.00026 0.00399 0.00850 D2 -3.13900 -0.00002 0.00525 -0.00112 0.00414 -3.13486 D3 2.11474 0.00000 0.00416 -0.00027 0.00388 2.11863 D4 -1.02877 -0.00001 0.00516 -0.00113 0.00404 -1.02473 D5 -2.10591 0.00003 0.00587 -0.00106 0.00480 -2.10111 D6 1.03376 0.00001 0.00687 -0.00192 0.00495 1.03871 D7 -3.12783 -0.00002 -0.00347 -0.00237 -0.00584 -3.13367 D8 -0.01216 0.00005 0.00354 -0.00047 0.00307 -0.00909 D9 0.01590 -0.00001 -0.00459 -0.00141 -0.00601 0.00989 D10 3.13157 0.00006 0.00242 0.00048 0.00291 3.13448 D11 -3.12658 0.00000 0.00827 -0.00566 0.00262 -3.12396 D12 -1.00804 -0.00005 0.00733 -0.00665 0.00068 -1.00736 D13 1.04204 -0.00002 0.00894 -0.00726 0.00169 1.04373 D14 0.01300 -0.00001 0.00934 -0.00656 0.00277 0.01577 D15 2.13154 -0.00007 0.00840 -0.00756 0.00084 2.13238 D16 -2.10157 -0.00003 0.01001 -0.00816 0.00185 -2.09972 D17 1.93614 0.00013 0.07692 0.00046 0.07738 2.01352 D18 -2.26222 0.00017 0.07642 0.00241 0.07883 -2.18338 D19 -0.21339 0.00006 0.07598 0.00180 0.07777 -0.13562 D20 -1.18015 0.00007 0.07005 -0.00140 0.06866 -1.11149 D21 0.90468 0.00011 0.06955 0.00056 0.07011 0.97479 D22 2.95351 -0.00001 0.06911 -0.00005 0.06905 3.02256 D23 3.07359 0.00008 -0.01236 0.00913 -0.00322 3.07037 D24 -1.07517 -0.00002 -0.01323 0.00788 -0.00534 -1.08052 D25 0.93876 0.00001 -0.01385 0.00857 -0.00528 0.93348 D26 0.97364 0.00004 -0.01170 0.00754 -0.00416 0.96947 D27 3.10805 -0.00006 -0.01258 0.00628 -0.00629 3.10177 D28 -1.16119 -0.00003 -0.01320 0.00697 -0.00622 -1.16742 D29 -1.04327 0.00004 -0.01324 0.00791 -0.00533 -1.04860 D30 1.09115 -0.00006 -0.01411 0.00666 -0.00745 1.08369 D31 3.10508 -0.00003 -0.01473 0.00735 -0.00739 3.09769 D32 -1.86389 0.00004 -0.01640 0.00354 -0.01286 -1.87675 D33 1.28104 -0.00001 -0.01391 -0.00289 -0.01681 1.26424 D34 2.30402 -0.00006 -0.01898 0.00451 -0.01446 2.28957 D35 -0.83423 -0.00010 -0.01649 -0.00192 -0.01840 -0.85263 D36 0.25867 0.00017 -0.01334 0.00431 -0.00904 0.24963 D37 -2.87958 0.00013 -0.01086 -0.00212 -0.01299 -2.89257 D38 3.12163 0.00005 0.00631 -0.00234 0.00398 3.12561 D39 -0.01850 0.00001 0.00551 -0.00287 0.00264 -0.01586 D40 -0.02360 0.00010 0.00362 0.00466 0.00828 -0.01532 D41 3.11945 0.00006 0.00281 0.00414 0.00694 3.12640 D42 -3.09328 0.00001 -0.02369 -0.00614 -0.02982 -3.12310 D43 -0.97122 -0.00010 -0.02726 -0.00551 -0.03277 -1.00399 D44 1.07915 -0.00007 -0.02414 -0.00714 -0.03127 1.04788 D45 0.05182 -0.00004 -0.02107 -0.01289 -0.03396 0.01786 D46 2.17387 -0.00015 -0.02464 -0.01226 -0.03691 2.13696 D47 -2.05894 -0.00012 -0.02152 -0.01389 -0.03541 -2.09435 D48 3.14079 -0.00003 -0.00197 0.00085 -0.00112 3.13967 D49 -0.00288 0.00002 0.00034 0.00019 0.00053 -0.00235 D50 -0.00223 0.00001 -0.00116 0.00136 0.00019 -0.00204 D51 3.13728 0.00005 0.00114 0.00070 0.00184 3.13912 D52 3.13960 0.00004 0.00223 -0.00017 0.00206 -3.14152 D53 -0.00220 0.00004 0.00181 0.00012 0.00193 -0.00027 D54 0.00002 0.00000 -0.00001 0.00047 0.00046 0.00048 D55 3.14141 -0.00000 -0.00043 0.00076 0.00033 -3.14145 D56 3.13781 0.00003 0.00101 -0.00018 0.00084 3.13865 D57 -0.00120 -0.00003 -0.00313 0.00115 -0.00198 -0.00318 D58 -0.00358 0.00003 0.00141 -0.00045 0.00096 -0.00262 D59 3.14059 -0.00002 -0.00273 0.00088 -0.00185 3.13874 D60 3.13265 -0.00005 0.00466 0.00117 0.00583 3.13848 D61 -1.03989 -0.00009 0.00391 0.00165 0.00557 -1.03432 D62 1.01811 0.00007 0.00876 0.00069 0.00944 1.02755 D63 -0.01150 0.00001 0.00877 -0.00015 0.00862 -0.00288 D64 2.09915 -0.00003 0.00802 0.00034 0.00836 2.10751 D65 -2.12604 0.00013 0.01287 -0.00063 0.01223 -2.11381 Item Value Threshold Converged? Maximum Force 0.003063 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.191590 0.001800 NO RMS Displacement 0.043674 0.001200 NO Predicted change in Energy=-6.632661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077850 -0.001040 -0.110518 2 6 0 -0.179643 0.066735 1.395400 3 6 0 0.902506 -0.132246 2.164092 4 6 0 1.007534 -0.116708 3.665238 5 6 0 1.395126 -1.511034 4.231475 6 6 0 1.608759 -1.524519 5.728514 7 6 0 2.862407 -1.636904 6.230885 8 6 0 3.245573 -1.647799 7.623370 9 6 0 4.517741 -1.765279 8.065565 10 6 0 4.830974 -1.768230 9.514666 11 6 0 6.298476 -1.910449 9.887055 12 1 0 6.409341 -1.896813 10.973165 13 1 0 6.706665 -2.848652 9.489265 14 1 0 6.887521 -1.094468 9.448610 15 8 0 3.963865 -1.662376 10.372935 16 1 0 5.345132 -1.861177 7.363778 17 1 0 2.479142 -1.556527 8.389999 18 1 0 3.682614 -1.730034 5.517885 19 6 0 0.363717 -1.406700 6.569339 20 1 0 0.562709 -1.401987 7.642429 21 1 0 -0.188271 -0.488968 6.328899 22 1 0 -0.316349 -2.243019 6.355791 23 1 0 0.600137 -2.221751 3.963899 24 1 0 2.306567 -1.852505 3.725496 25 1 0 1.783663 0.600533 3.969483 26 1 0 0.074502 0.222950 4.125241 27 1 0 1.842673 -0.350783 1.653140 28 6 0 -1.565292 0.370638 1.911132 29 1 0 -1.620901 0.433964 3.000466 30 1 0 -1.930834 1.322270 1.501131 31 1 0 -2.276737 -0.400545 1.583712 32 1 0 0.939858 -0.229773 -0.442469 33 1 0 -0.749602 -0.769590 -0.518553 34 1 0 -0.379698 0.950532 -0.570704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510875 0.000000 3 C 2.480356 1.342210 0.000000 4 C 3.930365 2.568113 1.504896 0.000000 5 C 4.827281 3.607295 2.533338 1.554026 0.000000 6 C 6.265775 4.950389 3.891314 2.569146 1.512266 7 C 7.178758 5.961407 4.758573 3.511993 2.483224 8 C 8.577295 7.311590 6.131116 4.797902 3.866240 9 C 9.543602 8.361387 7.110844 5.865340 4.951324 10 C 10.948228 9.715754 8.493542 7.180671 6.307402 11 C 12.010614 10.862021 9.587631 8.361973 7.495864 12 H 12.981743 11.789988 10.537491 9.260351 8.410801 13 H 12.095221 11.019590 9.732691 8.594353 7.592498 14 H 11.878086 10.777170 9.476839 8.305279 7.586728 15 O 11.357742 10.037661 8.893724 7.491475 6.658744 16 H 9.419870 8.358321 7.054280 5.961303 5.053363 17 H 9.012023 7.656928 6.578471 5.153841 4.297731 18 H 6.986375 5.927925 4.640028 3.631966 2.633518 19 C 6.840421 5.407023 4.617437 3.242280 2.557401 20 H 7.904503 6.460156 5.633816 4.203316 3.512751 21 H 6.458820 4.964705 4.320030 2.943402 2.819743 22 H 6.848103 5.473494 4.848846 3.675995 2.824477 23 H 4.689574 3.527381 2.774304 2.164804 1.099419 24 H 4.881432 3.910764 2.714528 2.168896 1.096970 25 H 4.524769 3.281069 2.138420 1.099717 2.162942 26 H 4.244413 2.746093 2.158207 1.094312 2.182208 27 H 2.630821 2.080989 1.092129 2.191070 2.862568 28 C 2.537262 1.509424 2.531187 3.151797 4.205800 29 H 3.499779 2.188222 2.718031 2.766555 3.794050 30 H 2.789643 2.157363 3.253144 3.922757 5.152125 31 H 2.804483 2.156760 3.242901 3.898685 4.661159 32 H 1.094641 2.172317 2.608652 4.109820 4.867715 33 H 1.099277 2.165065 3.214381 4.584526 5.264252 34 H 1.099259 2.164874 3.208670 4.583297 5.680689 6 7 8 9 10 6 C 0.000000 7 C 1.355227 0.000000 8 C 2.506957 1.444281 0.000000 9 C 3.739244 2.474400 1.351943 0.000000 10 C 4.977651 3.830890 2.470830 1.482572 0.000000 11 C 6.279797 5.024836 3.809655 2.551455 1.520679 12 H 7.119730 5.927690 4.614387 3.471252 2.152904 13 H 6.471879 5.183019 4.111298 2.827014 2.164757 14 H 6.472201 5.181653 4.111139 2.824652 2.165111 15 O 5.209239 4.286075 2.841877 2.375148 1.224626 16 H 4.092421 2.738187 2.126280 1.089164 2.213441 17 H 2.800374 2.194340 1.087873 2.074782 2.615493 18 H 2.094630 1.090771 2.151937 2.681296 4.158660 19 C 1.506983 2.531995 3.078020 4.429807 5.363026 20 H 2.184561 2.708553 2.694169 3.994159 4.675200 21 H 2.159200 3.260982 3.848354 5.176053 6.080990 22 H 2.148432 3.238436 3.827314 5.149756 6.057958 23 H 2.148794 3.255632 4.551865 5.690312 6.994046 24 H 2.146297 2.575348 4.014605 4.871662 6.316187 25 H 2.764169 3.359131 4.532446 5.463528 6.756198 26 H 2.824549 3.957930 5.078612 6.262713 7.458869 27 H 4.247476 4.863098 6.268495 7.090556 8.528933 28 C 5.314003 6.503462 7.736160 8.913051 10.163696 29 H 4.659250 5.901200 7.027627 8.256804 9.429271 30 H 6.205135 7.355437 8.549755 9.706125 10.931147 31 H 5.791354 7.038153 8.278225 9.489037 10.737324 32 H 6.340728 7.085892 8.507930 9.356584 10.800564 33 H 6.719943 7.704139 9.111727 10.120443 11.524131 34 H 7.054076 7.966661 9.329349 10.292991 11.672937 11 12 13 14 15 11 C 0.000000 12 H 1.091839 0.000000 13 H 1.097761 1.787836 0.000000 14 H 1.097740 1.787927 1.763950 0.000000 15 O 2.397505 2.528950 3.116260 3.118439 0.000000 16 H 2.697818 3.763175 2.710456 2.704317 3.316994 17 H 4.117493 4.715401 4.555208 4.557188 2.479444 18 H 5.095580 6.101060 5.115471 5.111357 4.863660 19 C 6.817798 7.495563 7.130090 7.137767 5.243452 20 H 6.180284 6.746982 6.576613 6.584839 4.369363 21 H 7.533855 8.190221 7.943309 7.756678 5.913658 22 H 7.505754 8.165471 7.714154 7.923411 5.898714 23 H 8.225069 9.109459 8.259077 8.419265 7.259705 24 H 7.341901 8.328471 7.319440 7.369789 6.853556 25 H 7.855332 8.757009 8.160932 7.677450 7.132899 26 H 8.745727 9.566486 9.066039 8.745918 7.597058 27 H 9.491264 10.493214 9.555240 9.315198 9.069430 28 C 11.430554 12.282368 11.671212 11.419727 10.310521 29 H 10.753507 11.553408 11.055697 10.784615 9.483542 30 H 12.185883 13.024609 12.482518 12.114720 11.061849 31 H 12.031608 12.878221 12.214437 12.096353 10.853007 32 H 11.757488 12.767575 11.779385 11.573929 11.321216 33 H 12.619573 13.586047 12.652068 12.560873 11.901191 34 H 12.733733 13.691579 12.878404 12.545164 12.060558 16 17 18 19 20 16 H 0.000000 17 H 3.059385 0.000000 18 H 2.487667 3.118892 0.000000 19 C 5.064798 2.795045 3.496452 0.000000 20 H 4.812492 2.062877 3.788814 1.091395 0.000000 21 H 5.794176 3.535946 4.145086 1.097604 1.767183 22 H 5.763177 3.524776 4.117881 1.098873 1.770739 23 H 5.848433 4.854230 3.486879 2.740168 3.768952 24 H 4.740258 4.677069 2.262998 3.472874 4.311192 25 H 5.501392 4.967652 3.381584 3.578336 4.357907 26 H 6.527729 5.209318 4.332675 2.951782 3.905046 27 H 6.867306 6.873441 4.497107 5.241306 6.214091 28 C 9.081096 7.877000 6.705372 5.345923 6.365403 29 H 8.534154 7.058292 6.256801 4.479242 5.448550 30 H 9.871405 8.671325 7.547295 6.196690 7.166232 31 H 9.676543 8.383330 7.263547 5.730690 6.765603 32 H 9.110730 9.063231 6.730476 7.133200 8.178136 33 H 10.023396 9.508226 7.550203 7.203027 8.289977 34 H 10.180147 9.734090 7.794788 7.555754 8.595233 21 22 23 24 25 21 H 0.000000 22 H 1.758926 0.000000 23 H 3.036009 2.561552 0.000000 24 H 3.855017 3.735056 1.762124 0.000000 25 H 3.262267 4.265010 3.060401 2.519991 0.000000 26 H 2.330662 3.348002 2.505771 3.073992 1.757288 27 H 5.099662 5.509706 3.222425 2.600967 2.504781 28 C 4.706567 5.305285 3.952647 4.819292 3.937660 29 H 3.739345 4.486235 3.593610 4.602023 3.543698 30 H 5.442835 6.235829 5.003111 5.743045 4.517870 31 H 5.185200 5.478190 4.154333 5.263278 4.814655 32 H 6.869591 7.200524 4.847624 4.676867 4.568012 33 H 6.876150 7.043813 4.901320 5.340864 5.332647 34 H 7.050767 7.627523 5.620149 5.790541 5.041421 26 27 28 29 30 26 H 0.000000 27 H 3.093038 0.000000 28 C 2.759169 3.493027 0.000000 29 H 2.045492 3.798350 1.092588 0.000000 30 H 3.480780 4.130565 1.098783 1.770071 0.000000 31 H 3.518016 4.120295 1.099127 1.770231 1.759136 32 H 4.670950 2.285015 3.489371 4.341869 3.798327 33 H 4.819658 3.407570 2.805145 3.819842 3.138520 34 H 4.773633 3.402622 2.810947 3.815845 2.614710 31 32 33 34 31 H 0.000000 32 H 3.805398 0.000000 33 H 2.624472 1.775236 0.000000 34 H 3.172644 1.775047 1.760218 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.905857 -1.233105 0.113479 2 6 0 -4.728699 -0.338700 -0.198103 3 6 0 -3.481431 -0.833779 -0.225434 4 6 0 -2.188520 -0.115306 -0.502725 5 6 0 -1.252270 -0.111838 0.737606 6 6 0 0.100402 0.513418 0.480155 7 6 0 1.202453 -0.271030 0.397911 8 6 0 2.558317 0.155055 0.140942 9 6 0 3.621455 -0.677271 0.072247 10 6 0 4.985447 -0.161938 -0.196042 11 6 0 6.099334 -1.195995 -0.245497 12 1 0 7.052855 -0.705604 -0.451476 13 1 0 6.164260 -1.736713 0.707649 14 1 0 5.896334 -1.943291 -1.023554 15 8 0 5.213923 1.028546 -0.369976 16 1 0 3.499272 -1.750308 0.213452 17 1 0 2.767316 1.211667 -0.011897 18 1 0 1.066670 -1.344093 0.538905 19 6 0 0.111471 2.012857 0.329950 20 1 0 1.102727 2.422129 0.127340 21 1 0 -0.553202 2.331931 -0.483153 22 1 0 -0.268636 2.486619 1.245695 23 1 0 -1.761708 0.427424 1.549018 24 1 0 -1.121803 -1.145901 1.079709 25 1 0 -1.660038 -0.619073 -1.325101 26 1 0 -2.368093 0.912264 -0.833441 27 1 0 -3.362970 -1.896991 -0.005677 28 6 0 -5.095913 1.101002 -0.464134 29 1 0 -4.237513 1.732529 -0.705116 30 1 0 -5.808007 1.171113 -1.297999 31 1 0 -5.599022 1.538776 0.409545 32 1 0 -5.596421 -2.265223 0.306405 33 1 0 -6.454971 -0.872188 0.994742 34 1 0 -6.625564 -1.243666 -0.717353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2509463 0.1651151 0.1573741 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.4668618665 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000908 -0.000140 -0.000085 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620518034 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0099 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 0.000074431 -0.000068177 -0.000045452 2 6 -0.000024018 -0.000076552 -0.000024329 3 6 0.000154406 0.000114676 -0.000140736 4 6 -0.000051940 -0.000084816 0.000114595 5 6 0.000119319 -0.000092993 -0.000016254 6 6 -0.000201363 0.000045858 0.000097703 7 6 0.000187172 0.000163517 -0.000175654 8 6 -0.000080991 0.000005800 -0.000049124 9 6 0.000182358 -0.000010410 0.001018863 10 6 0.000492275 0.000018086 -0.001458213 11 6 0.000153160 -0.000024117 0.000274107 12 1 -0.000160044 0.000004243 -0.000120363 13 1 0.000007203 0.000072094 -0.000045379 14 1 -0.000025412 -0.000072566 -0.000046625 15 8 -0.000549797 0.000028713 0.000539351 16 1 -0.000065630 -0.000001673 -0.000059490 17 1 0.000004206 -0.000028221 0.000023802 18 1 -0.000061195 -0.000056868 0.000021114 19 6 0.000043895 -0.000140235 0.000155246 20 1 0.000032120 -0.000053849 -0.000081904 21 1 0.000024293 0.000004882 -0.000015838 22 1 -0.000034320 0.000130048 -0.000057816 23 1 0.000011914 0.000068083 -0.000008565 24 1 -0.000051612 -0.000004485 0.000052598 25 1 -0.000071216 -0.000068440 -0.000036687 26 1 0.000065694 0.000002844 -0.000003187 27 1 -0.000068154 0.000033917 -0.000001021 28 6 -0.000075588 -0.000031378 0.000154170 29 1 0.000028161 -0.000030346 -0.000089132 30 1 -0.000023051 0.000015682 0.000013988 31 1 0.000047348 0.000117339 -0.000057799 32 1 -0.000052204 0.000026217 0.000059028 33 1 -0.000001489 0.000054007 0.000000100 34 1 -0.000029932 -0.000060879 0.000008898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458213 RMS 0.000213905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854672 RMS 0.000109369 Search for a local minimum. Step number 8 out of a maximum of 165 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 5 6 7 8 DE= -8.31D-05 DEPred=-6.63D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.3637D+00 6.1615D-01 Trust test= 1.25D+00 RLast= 2.05D-01 DXMaxT set to 8.11D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00306 0.00486 0.00524 0.00611 Eigenvalues --- 0.00614 0.00631 0.01207 0.01271 0.01546 Eigenvalues --- 0.01883 0.02636 0.02723 0.02778 0.02809 Eigenvalues --- 0.02811 0.02816 0.02826 0.02876 0.03976 Eigenvalues --- 0.04132 0.05407 0.05466 0.06783 0.06837 Eigenvalues --- 0.06971 0.07177 0.07186 0.07217 0.07259 Eigenvalues --- 0.07335 0.09152 0.09406 0.12794 0.12933 Eigenvalues --- 0.15274 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16052 0.16092 0.16105 0.16211 Eigenvalues --- 0.16509 0.21252 0.21938 0.21982 0.22090 Eigenvalues --- 0.22299 0.23093 0.24797 0.24931 0.25003 Eigenvalues --- 0.25126 0.25706 0.26468 0.28512 0.30259 Eigenvalues --- 0.30675 0.31196 0.31263 0.31337 0.31398 Eigenvalues --- 0.31991 0.32037 0.32103 0.32124 0.32154 Eigenvalues --- 0.32170 0.32199 0.32211 0.32218 0.32226 Eigenvalues --- 0.32237 0.32289 0.32369 0.32468 0.32682 Eigenvalues --- 0.33175 0.33299 0.33387 0.33810 0.34470 Eigenvalues --- 0.41080 0.55983 0.56278 0.56590 0.60271 Eigenvalues --- 1.01285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.25283623D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63926 -0.72911 -0.40424 0.38510 0.28208 RFO-DIIS coefs: -0.17309 Iteration 1 RMS(Cart)= 0.01218415 RMS(Int)= 0.00004875 Iteration 2 RMS(Cart)= 0.00006852 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85514 -0.00002 0.00007 -0.00011 -0.00004 2.85510 R2 2.06857 -0.00007 -0.00031 0.00009 -0.00022 2.06835 R3 2.07733 -0.00004 -0.00064 0.00053 -0.00011 2.07722 R4 2.07730 -0.00005 -0.00043 0.00028 -0.00015 2.07714 R5 2.53641 0.00003 -0.00045 0.00043 -0.00001 2.53640 R6 2.85240 0.00004 0.00038 -0.00019 0.00019 2.85259 R7 2.84384 0.00012 0.00161 -0.00085 0.00076 2.84460 R8 2.06383 -0.00006 -0.00045 0.00023 -0.00022 2.06360 R9 2.93668 -0.00003 -0.00301 0.00230 -0.00071 2.93597 R10 2.07816 -0.00011 -0.00013 -0.00020 -0.00033 2.07784 R11 2.06795 -0.00006 -0.00009 -0.00001 -0.00010 2.06785 R12 2.85777 0.00001 -0.00010 0.00037 0.00027 2.85804 R13 2.07760 -0.00005 -0.00023 0.00010 -0.00013 2.07747 R14 2.07297 -0.00007 -0.00033 0.00016 -0.00017 2.07280 R15 2.56101 0.00004 0.00170 -0.00140 0.00031 2.56131 R16 2.84779 -0.00006 -0.00036 -0.00005 -0.00041 2.84738 R17 2.72930 0.00006 -0.00349 0.00254 -0.00094 2.72835 R18 2.06126 -0.00006 -0.00018 0.00004 -0.00013 2.06113 R19 2.55480 0.00006 0.00182 -0.00120 0.00062 2.55542 R20 2.05578 0.00001 -0.00019 0.00033 0.00014 2.05592 R21 2.80165 -0.00085 -0.00697 0.00297 -0.00400 2.79765 R22 2.05822 -0.00001 0.00003 0.00003 0.00006 2.05828 R23 2.87367 -0.00001 0.00143 -0.00110 0.00033 2.87400 R24 2.31421 0.00077 0.00221 -0.00081 0.00140 2.31561 R25 2.06328 -0.00014 -0.00018 -0.00028 -0.00046 2.06282 R26 2.07447 -0.00004 -0.00080 0.00065 -0.00015 2.07431 R27 2.07443 -0.00005 -0.00066 0.00053 -0.00013 2.07429 R28 2.06244 -0.00007 -0.00059 0.00043 -0.00016 2.06228 R29 2.07417 -0.00000 0.00016 -0.00002 0.00014 2.07431 R30 2.07657 -0.00007 -0.00074 0.00046 -0.00029 2.07628 R31 2.06469 -0.00009 -0.00031 0.00003 -0.00028 2.06441 R32 2.07640 0.00002 -0.00059 0.00074 0.00015 2.07655 R33 2.07705 -0.00010 -0.00039 0.00000 -0.00039 2.07666 A1 1.95440 -0.00005 -0.00020 -0.00008 -0.00029 1.95412 A2 1.93923 0.00002 -0.00014 0.00022 0.00008 1.93931 A3 1.93899 0.00001 0.00025 -0.00024 0.00001 1.93899 A4 1.88545 0.00003 0.00011 0.00024 0.00035 1.88580 A5 1.88518 0.00003 0.00013 0.00007 0.00020 1.88538 A6 1.85670 -0.00004 -0.00014 -0.00020 -0.00034 1.85635 A7 2.10582 -0.00002 0.00042 -0.00046 -0.00004 2.10578 A8 1.99482 0.00004 -0.00027 0.00040 0.00012 1.99495 A9 2.18254 -0.00001 -0.00014 0.00006 -0.00009 2.18246 A10 2.24723 -0.00008 -0.00108 0.00039 -0.00069 2.24655 A11 2.04405 0.00000 0.00069 -0.00059 0.00010 2.04416 A12 1.99179 0.00008 0.00041 0.00018 0.00060 1.99239 A13 1.95153 0.00019 0.00101 0.00039 0.00140 1.95293 A14 1.90917 -0.00006 0.00029 -0.00078 -0.00050 1.90868 A15 1.94229 -0.00005 -0.00134 0.00100 -0.00035 1.94194 A16 1.88426 -0.00006 0.00100 -0.00119 -0.00018 1.88408 A17 1.91556 -0.00005 -0.00040 0.00051 0.00011 1.91567 A18 1.85773 0.00002 -0.00056 -0.00003 -0.00059 1.85713 A19 1.98661 -0.00006 0.00035 -0.00073 -0.00038 1.98623 A20 1.88703 -0.00002 0.00124 -0.00129 -0.00006 1.88697 A21 1.89490 0.00004 0.00115 -0.00049 0.00066 1.89556 A22 1.91486 0.00004 -0.00215 0.00197 -0.00017 1.91469 A23 1.91395 0.00000 -0.00015 0.00017 0.00002 1.91397 A24 1.86222 -0.00000 -0.00046 0.00041 -0.00004 1.86218 A25 2.09252 -0.00005 -0.00034 0.00032 -0.00003 2.09249 A26 2.02075 0.00009 -0.00082 0.00116 0.00033 2.02108 A27 2.16991 -0.00005 0.00119 -0.00148 -0.00030 2.16961 A28 2.21860 -0.00018 0.00032 -0.00151 -0.00119 2.21741 A29 2.04920 0.00007 -0.00254 0.00237 -0.00016 2.04903 A30 2.01539 0.00011 0.00222 -0.00086 0.00136 2.01675 A31 2.17202 0.00010 0.00155 -0.00073 0.00082 2.17284 A32 2.08506 -0.00003 0.00034 -0.00047 -0.00013 2.08493 A33 2.02611 -0.00007 -0.00189 0.00120 -0.00069 2.02542 A34 2.11610 -0.00002 0.00268 -0.00210 0.00058 2.11668 A35 2.10800 -0.00008 -0.00438 0.00274 -0.00164 2.10636 A36 2.05909 0.00010 0.00170 -0.00065 0.00106 2.06014 A37 2.03022 0.00026 0.00135 0.00032 0.00169 2.03190 A38 2.13560 -0.00013 0.00106 -0.00135 -0.00028 2.13532 A39 2.11737 -0.00013 -0.00244 0.00103 -0.00140 2.11596 A40 1.91816 -0.00020 -0.00170 0.00006 -0.00164 1.91652 A41 1.92840 0.00004 0.00061 -0.00026 0.00035 1.92875 A42 1.92891 0.00001 0.00002 0.00008 0.00010 1.92901 A43 1.91068 0.00009 0.00034 0.00041 0.00076 1.91144 A44 1.91085 0.00011 0.00004 0.00070 0.00074 1.91160 A45 1.86610 -0.00004 0.00076 -0.00100 -0.00025 1.86585 A46 1.98045 -0.00006 0.00038 -0.00063 -0.00026 1.98020 A47 1.93760 -0.00005 -0.00153 0.00068 -0.00084 1.93676 A48 1.92130 0.00006 0.00128 -0.00063 0.00065 1.92195 A49 1.87913 0.00006 0.00004 0.00024 0.00028 1.87941 A50 1.88304 0.00004 0.00032 0.00039 0.00070 1.88375 A51 1.85724 -0.00005 -0.00053 0.00000 -0.00052 1.85672 A52 1.98128 -0.00003 -0.00018 0.00008 -0.00010 1.98118 A53 1.93080 0.00003 -0.00068 0.00082 0.00013 1.93093 A54 1.92960 -0.00001 0.00125 -0.00140 -0.00015 1.92945 A55 1.88063 0.00000 -0.00074 0.00069 -0.00004 1.88059 A56 1.88045 0.00004 0.00060 -0.00004 0.00056 1.88100 A57 1.85582 -0.00004 -0.00027 -0.00014 -0.00041 1.85541 D1 0.00850 -0.00000 -0.00068 -0.00037 -0.00104 0.00746 D2 -3.13486 -0.00002 -0.00005 -0.00237 -0.00242 -3.13728 D3 2.11863 0.00001 -0.00077 0.00003 -0.00074 2.11789 D4 -1.02473 0.00000 -0.00014 -0.00197 -0.00212 -1.02685 D5 -2.10111 -0.00001 -0.00088 -0.00024 -0.00111 -2.10222 D6 1.03871 -0.00002 -0.00025 -0.00224 -0.00249 1.03622 D7 -3.13367 0.00001 -0.00195 0.00128 -0.00067 -3.13434 D8 -0.00909 0.00002 0.00070 -0.00017 0.00052 -0.00856 D9 0.00989 0.00002 -0.00264 0.00351 0.00087 0.01076 D10 3.13448 0.00003 0.00000 0.00206 0.00206 3.13654 D11 -3.12396 -0.00003 -0.00685 -0.00269 -0.00954 -3.13350 D12 -1.00736 -0.00002 -0.00844 -0.00113 -0.00957 -1.01692 D13 1.04373 -0.00006 -0.00842 -0.00166 -0.01008 1.03365 D14 0.01577 -0.00004 -0.00620 -0.00479 -0.01099 0.00478 D15 2.13238 -0.00003 -0.00779 -0.00323 -0.01101 2.12136 D16 -2.09972 -0.00007 -0.00777 -0.00377 -0.01153 -2.11125 D17 2.01352 0.00002 0.00590 -0.00053 0.00538 2.01889 D18 -2.18338 0.00002 0.00799 -0.00227 0.00571 -2.17767 D19 -0.13562 -0.00002 0.00667 -0.00220 0.00447 -0.13115 D20 -1.11149 0.00001 0.00333 0.00089 0.00422 -1.10727 D21 0.97479 0.00002 0.00542 -0.00086 0.00455 0.97935 D22 3.02256 -0.00002 0.00409 -0.00078 0.00331 3.02587 D23 3.07037 -0.00000 0.00522 -0.00110 0.00411 3.07448 D24 -1.08052 -0.00001 0.00361 -0.00001 0.00360 -1.07692 D25 0.93348 0.00000 0.00432 -0.00046 0.00386 0.93734 D26 0.96947 -0.00001 0.00359 0.00040 0.00399 0.97346 D27 3.10177 -0.00001 0.00198 0.00149 0.00347 3.10524 D28 -1.16742 -0.00000 0.00269 0.00104 0.00373 -1.16368 D29 -1.04860 0.00003 0.00390 0.00082 0.00473 -1.04387 D30 1.08369 0.00003 0.00230 0.00192 0.00422 1.08791 D31 3.09769 0.00004 0.00301 0.00147 0.00448 3.10217 D32 -1.87675 0.00000 0.00748 -0.00206 0.00542 -1.87133 D33 1.26424 0.00000 0.00438 -0.00074 0.00364 1.26788 D34 2.28957 0.00004 0.00722 -0.00134 0.00588 2.29544 D35 -0.85263 0.00004 0.00412 -0.00002 0.00410 -0.84853 D36 0.24963 0.00002 0.00910 -0.00308 0.00602 0.25565 D37 -2.89257 0.00002 0.00601 -0.00176 0.00424 -2.88832 D38 3.12561 0.00000 0.00179 -0.00190 -0.00012 3.12549 D39 -0.01586 -0.00002 -0.00018 -0.00107 -0.00125 -0.01710 D40 -0.01532 0.00000 0.00516 -0.00334 0.00182 -0.01350 D41 3.12640 -0.00002 0.00319 -0.00251 0.00069 3.12708 D42 -3.12310 -0.00004 -0.01069 -0.00436 -0.01505 -3.13815 D43 -1.00399 -0.00004 -0.01150 -0.00400 -0.01550 -1.01949 D44 1.04788 -0.00009 -0.01228 -0.00397 -0.01626 1.03162 D45 0.01786 -0.00004 -0.01394 -0.00297 -0.01692 0.00094 D46 2.13696 -0.00005 -0.01475 -0.00261 -0.01736 2.11960 D47 -2.09435 -0.00009 -0.01554 -0.00258 -0.01812 -2.11247 D48 3.13967 0.00002 -0.00030 0.00131 0.00101 3.14068 D49 -0.00235 0.00001 0.00009 0.00088 0.00096 -0.00139 D50 -0.00204 0.00004 0.00161 0.00050 0.00212 0.00007 D51 3.13912 0.00004 0.00200 0.00006 0.00207 3.14119 D52 -3.14152 -0.00001 0.00047 -0.00048 -0.00001 -3.14153 D53 -0.00027 -0.00000 0.00064 -0.00038 0.00026 -0.00001 D54 0.00048 -0.00000 0.00010 -0.00006 0.00004 0.00053 D55 -3.14145 0.00000 0.00027 0.00004 0.00031 -3.14114 D56 3.13865 -0.00000 0.00022 0.00005 0.00026 3.13891 D57 -0.00318 0.00003 0.00073 0.00040 0.00113 -0.00204 D58 -0.00262 -0.00000 0.00005 -0.00005 0.00000 -0.00261 D59 3.13874 0.00002 0.00056 0.00031 0.00087 3.13962 D60 3.13848 0.00002 0.00085 0.00073 0.00158 3.14006 D61 -1.03432 0.00003 0.00057 0.00112 0.00168 -1.03263 D62 1.02755 0.00000 0.00189 -0.00023 0.00166 1.02921 D63 -0.00288 -0.00001 0.00034 0.00038 0.00072 -0.00216 D64 2.10751 0.00000 0.00006 0.00077 0.00082 2.10833 D65 -2.11381 -0.00002 0.00138 -0.00058 0.00080 -2.11301 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.052498 0.001800 NO RMS Displacement 0.012189 0.001200 NO Predicted change in Energy=-3.930648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085887 -0.000716 -0.110046 2 6 0 -0.180749 0.067709 1.396275 3 6 0 0.902865 -0.140843 2.160341 4 6 0 1.013572 -0.125487 3.661484 5 6 0 1.397923 -1.520027 4.228370 6 6 0 1.610982 -1.532689 5.725641 7 6 0 2.864943 -1.640936 6.228576 8 6 0 3.245818 -1.650159 7.621184 9 6 0 4.517718 -1.762217 8.066552 10 6 0 4.827881 -1.763750 9.514151 11 6 0 6.294869 -1.899284 9.891737 12 1 0 6.399919 -1.886401 10.978191 13 1 0 6.709447 -2.834727 9.494278 14 1 0 6.881527 -1.079878 9.456670 15 8 0 3.957893 -1.662598 10.371128 16 1 0 5.346091 -1.854359 7.365372 17 1 0 2.477654 -1.562040 8.386550 18 1 0 3.685449 -1.732620 5.515841 19 6 0 0.365872 -1.416522 6.566207 20 1 0 0.563762 -1.426218 7.639382 21 1 0 -0.178642 -0.491660 6.335935 22 1 0 -0.320552 -2.244434 6.341323 23 1 0 0.601259 -2.228968 3.961342 24 1 0 2.308550 -1.864381 3.723075 25 1 0 1.793237 0.589150 3.962170 26 1 0 0.083731 0.218617 4.124509 27 1 0 1.838974 -0.366987 1.645514 28 6 0 -1.561136 0.385487 1.918016 29 1 0 -1.613339 0.439705 3.007860 30 1 0 -1.914949 1.345646 1.517505 31 1 0 -2.283429 -0.372765 1.584889 32 1 0 0.928596 -0.237233 -0.446000 33 1 0 -0.765426 -0.763764 -0.515343 34 1 0 -0.382399 0.953094 -0.568869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510855 0.000000 3 C 2.480307 1.342204 0.000000 4 C 3.930498 2.568054 1.505298 0.000000 5 C 4.830306 3.610246 2.534556 1.553650 0.000000 6 C 6.267499 4.951261 3.892304 2.568630 1.512407 7 C 7.181633 5.962118 4.759261 3.509148 2.483464 8 C 8.578627 7.310399 6.130928 4.794452 3.865597 9 C 9.547398 8.361628 7.111916 5.861957 4.952112 10 C 10.948907 9.712905 8.492238 7.175414 6.305830 11 C 12.014752 10.861656 9.588551 8.357901 7.496509 12 H 12.983470 11.787148 10.536559 9.254607 8.409178 13 H 12.101703 11.021642 9.734477 8.590952 7.594110 14 H 11.884086 10.777879 9.479589 8.302285 7.589385 15 O 11.356453 10.033460 8.891905 7.486726 6.656370 16 H 9.424662 8.358854 7.054839 5.956384 5.053770 17 H 9.011194 7.654224 6.577647 5.151065 4.296283 18 H 6.990928 5.929545 4.640680 3.627732 2.633543 19 C 6.839660 5.406472 4.618157 3.244026 2.557602 20 H 7.906183 6.462391 5.638002 4.209264 3.512781 21 H 6.465315 4.971231 4.327622 2.950957 2.825762 22 H 6.834435 5.460683 4.837608 3.667610 2.818243 23 H 4.691852 3.530699 2.773957 2.164382 1.099352 24 H 4.888701 3.917089 2.718211 2.168989 1.096879 25 H 4.523493 3.279076 2.138280 1.099543 2.162351 26 H 4.243622 2.745175 2.158274 1.094260 2.181920 27 H 2.630824 2.080952 1.092011 2.191744 2.862721 28 C 2.537429 1.509525 2.531214 3.151174 4.210077 29 H 3.499774 2.188128 2.717831 2.765381 3.794456 30 H 2.794115 2.157607 3.250071 3.916264 5.151310 31 H 2.800074 2.156584 3.246136 3.904306 4.675099 32 H 1.094524 2.172007 2.608250 4.109882 4.869863 33 H 1.099219 2.165058 3.214111 4.584552 5.268285 34 H 1.099178 2.164800 3.208923 4.583444 5.683254 6 7 8 9 10 6 C 0.000000 7 C 1.355389 0.000000 8 C 2.505908 1.443782 0.000000 9 C 3.739206 2.474778 1.352272 0.000000 10 C 4.975403 3.829257 2.469645 1.480455 0.000000 11 C 6.279295 5.024926 3.809749 2.551148 1.520854 12 H 7.116763 5.925804 4.612338 3.469258 2.151688 13 H 6.472424 5.183643 4.111983 2.827075 2.165104 14 H 6.473350 5.183466 4.112494 2.825882 2.165283 15 O 5.206287 4.284361 2.840669 2.373690 1.225366 16 H 4.091849 2.737508 2.125625 1.089194 2.212239 17 H 2.798646 2.193871 1.087946 2.074688 2.614524 18 H 2.094613 1.090701 2.152335 2.683221 4.158438 19 C 1.506766 2.531741 3.075980 4.428133 5.359147 20 H 2.184126 2.707750 2.691450 3.991132 4.670267 21 H 2.158461 3.255115 3.836784 5.163831 6.065026 22 H 2.148597 3.244118 3.835388 5.159245 6.066651 23 H 2.148743 3.257361 4.552270 5.692913 6.993887 24 H 2.146367 2.576245 4.014924 4.874079 6.316147 25 H 2.765003 3.355358 4.529114 5.458724 6.750532 26 H 2.821912 3.952237 5.071278 6.254890 7.448824 27 H 4.249503 4.866212 6.271712 7.095919 8.532289 28 C 5.314107 6.502114 7.731545 8.908961 10.155787 29 H 4.655418 5.895514 7.018668 8.247950 9.416812 30 H 6.198823 7.345831 8.535999 9.691648 10.912399 31 H 5.801524 7.048249 8.284996 9.497269 10.741450 32 H 6.342950 7.090119 8.511483 9.363275 10.804596 33 H 6.722234 7.709050 9.114760 10.127064 11.527176 34 H 7.055036 7.967401 9.328336 10.293423 11.670285 11 12 13 14 15 11 C 0.000000 12 H 1.091597 0.000000 13 H 1.097680 1.788051 0.000000 14 H 1.097669 1.788142 1.763667 0.000000 15 O 2.397351 2.526283 3.116697 3.118242 0.000000 16 H 2.699021 3.763514 2.711475 2.707566 3.316389 17 H 4.117093 4.712322 4.555751 4.557602 2.477856 18 H 5.097580 6.101579 5.117340 5.115772 4.863430 19 C 6.815073 7.489734 7.129225 7.135956 5.238377 20 H 6.175960 6.739447 6.572212 6.583057 4.363306 21 H 7.518742 8.171494 7.931637 7.741510 5.896169 22 H 7.515874 8.172727 7.727254 7.932939 5.906180 23 H 8.227726 9.109226 8.263794 8.423824 7.257626 24 H 7.344682 8.329255 7.322311 7.375749 6.852566 25 H 7.849634 8.750681 8.154524 7.672410 7.129576 26 H 8.736399 9.555014 9.058556 8.736593 7.587381 27 H 9.497533 10.498081 9.561085 9.324683 9.072198 28 C 11.424413 12.273005 11.669278 11.413026 10.300944 29 H 10.742364 11.539032 11.048271 10.773070 9.469743 30 H 12.167927 13.003375 12.469348 12.095103 11.042032 31 H 12.038321 12.881217 12.226672 12.102122 10.854297 32 H 11.765548 12.773695 11.788738 11.584918 11.323364 33 H 12.627133 13.590578 12.663140 12.570476 11.900962 34 H 12.733666 13.689309 12.880559 12.546276 12.056680 16 17 18 19 20 16 H 0.000000 17 H 3.058788 0.000000 18 H 2.488638 3.119109 0.000000 19 C 5.062899 2.791853 3.496109 0.000000 20 H 4.809267 2.059050 3.787907 1.091310 0.000000 21 H 5.782678 3.522306 4.140499 1.097675 1.767353 22 H 5.771627 3.532502 4.122065 1.098721 1.771001 23 H 5.851597 4.852640 3.489278 2.738758 3.764809 24 H 4.742687 4.676324 2.264337 3.472459 4.309725 25 H 5.493204 4.967009 3.374162 3.583448 4.369806 26 H 6.518655 5.202557 4.326142 2.952147 3.910274 27 H 6.872331 6.875873 4.500428 5.242592 6.218889 28 C 9.077466 7.870617 6.705026 5.344743 6.366435 29 H 8.525509 7.047944 6.251889 4.474895 5.447241 30 H 9.856992 8.656407 7.538360 6.190405 7.162724 31 H 9.686004 8.387185 7.275238 5.737748 6.772972 32 H 9.118492 9.064692 6.736466 7.132912 8.180476 33 H 10.032234 9.507813 7.558052 7.200991 8.288855 34 H 10.180844 9.731667 7.796419 7.555415 8.598356 21 22 23 24 25 21 H 0.000000 22 H 1.758517 0.000000 23 H 3.043875 2.552310 0.000000 24 H 3.859731 3.729858 1.761970 0.000000 25 H 3.269743 4.261182 3.059837 2.518437 0.000000 26 H 2.337464 3.338313 2.507017 3.074061 1.756718 27 H 5.107481 5.498998 3.219002 2.603642 2.506628 28 C 4.711548 5.293503 3.960619 4.826449 3.933429 29 H 3.741908 4.470780 3.596580 4.604515 3.540876 30 H 5.441298 6.220932 5.008144 5.745151 4.505477 31 H 5.197759 5.475372 4.173061 5.280438 4.816217 32 H 6.876435 7.187280 4.847559 4.683276 4.567546 33 H 6.881741 7.028809 4.904626 5.350222 5.331534 34 H 7.057276 7.614379 5.622803 5.796565 5.039461 26 27 28 29 30 26 H 0.000000 27 H 3.093416 0.000000 28 C 2.757181 3.493025 0.000000 29 H 2.043485 3.798053 1.092440 0.000000 30 H 3.472951 4.128128 1.098863 1.769988 0.000000 31 H 3.521768 4.122852 1.098920 1.770304 1.758765 32 H 4.670241 2.284744 3.489287 4.341524 3.800870 33 H 4.818129 3.407291 2.806273 3.818410 3.146980 34 H 4.773314 3.403029 2.810017 3.817299 2.618351 31 32 33 34 31 H 0.000000 32 H 3.802629 0.000000 33 H 2.620722 1.775319 0.000000 34 H 3.163936 1.775017 1.759880 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.909770 -1.224480 0.112387 2 6 0 -4.728429 -0.336235 -0.200882 3 6 0 -3.482517 -0.835173 -0.217469 4 6 0 -2.186318 -0.122009 -0.495291 5 6 0 -1.251520 -0.114732 0.745647 6 6 0 0.101097 0.510597 0.487257 7 6 0 1.202835 -0.274219 0.401702 8 6 0 2.557436 0.153311 0.143280 9 6 0 3.621851 -0.677495 0.069650 10 6 0 4.982894 -0.160941 -0.199570 11 6 0 6.099310 -1.192202 -0.255354 12 1 0 7.050338 -0.697096 -0.460292 13 1 0 6.167015 -1.737470 0.694909 14 1 0 5.897204 -1.936281 -1.036621 15 8 0 5.209989 1.031179 -0.369275 16 1 0 3.499692 -1.750968 0.207770 17 1 0 2.765355 1.210598 -0.006856 18 1 0 1.066864 -1.347279 0.541993 19 6 0 0.112625 2.009866 0.337583 20 1 0 1.106225 2.419995 0.149136 21 1 0 -0.540740 2.327506 -0.485284 22 1 0 -0.281921 2.483526 1.247071 23 1 0 -1.761802 0.426946 1.554827 24 1 0 -1.120712 -1.147455 1.091358 25 1 0 -1.658323 -0.631373 -1.314294 26 1 0 -2.362206 0.904200 -0.831986 27 1 0 -3.368291 -1.896761 0.011599 28 6 0 -5.090083 1.101879 -0.483192 29 1 0 -4.227528 1.730594 -0.715875 30 1 0 -5.789487 1.166574 -1.328264 31 1 0 -5.606213 1.546272 0.379218 32 1 0 -5.604186 -2.255810 0.314771 33 1 0 -6.461926 -0.854827 0.988037 34 1 0 -6.625734 -1.239314 -0.721500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2502623 0.1651495 0.1574611 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.5384066308 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000026 0.000041 0.000063 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620528880 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0099 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 0.000020711 -0.000029774 0.000015068 2 6 -0.000066582 0.000001811 -0.000016190 3 6 0.000043910 0.000046111 0.000128982 4 6 -0.000048763 0.000107369 -0.000125569 5 6 0.000037921 -0.000210139 0.000060659 6 6 -0.000025241 -0.000003194 -0.000008945 7 6 -0.000078273 0.000044432 -0.000374352 8 6 0.000155946 0.000008308 0.000394703 9 6 -0.000116872 0.000038122 -0.000245929 10 6 0.000114508 -0.000050444 0.000115289 11 6 -0.000071363 0.000030975 0.000038947 12 1 -0.000016564 -0.000000321 0.000003603 13 1 0.000009007 0.000009072 -0.000022286 14 1 0.000009889 -0.000013319 -0.000017705 15 8 -0.000011557 0.000013030 0.000015642 16 1 0.000013140 -0.000003272 0.000021897 17 1 0.000044083 -0.000022677 -0.000033740 18 1 0.000020515 -0.000022606 0.000052722 19 6 -0.000032199 -0.000014279 0.000048457 20 1 -0.000031452 -0.000026952 -0.000057929 21 1 -0.000014468 0.000038094 0.000030991 22 1 -0.000007810 0.000043433 -0.000032177 23 1 0.000005675 0.000028448 -0.000000420 24 1 0.000008580 0.000027726 0.000001845 25 1 0.000032212 0.000010768 0.000015733 26 1 0.000024317 -0.000030314 0.000017304 27 1 -0.000000670 -0.000021942 0.000004605 28 6 0.000009512 0.000003734 0.000015763 29 1 -0.000010036 -0.000028561 -0.000018488 30 1 0.000020716 0.000004695 0.000012037 31 1 -0.000024020 0.000014577 -0.000030849 32 1 -0.000000406 0.000004955 0.000001474 33 1 0.000001513 0.000001543 0.000002120 34 1 -0.000015881 0.000000590 -0.000013261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394703 RMS 0.000075490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295914 RMS 0.000043398 Search for a local minimum. Step number 9 out of a maximum of 165 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 5 6 7 8 9 DE= -1.08D-05 DEPred=-3.93D-06 R= 2.76D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 1.3637D+00 1.5965D-01 Trust test= 2.76D+00 RLast= 5.32D-02 DXMaxT set to 8.11D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00277 0.00338 0.00486 0.00562 Eigenvalues --- 0.00614 0.00624 0.01206 0.01261 0.01548 Eigenvalues --- 0.01855 0.02631 0.02723 0.02787 0.02796 Eigenvalues --- 0.02811 0.02814 0.02823 0.02870 0.03973 Eigenvalues --- 0.04122 0.05402 0.05467 0.06797 0.06836 Eigenvalues --- 0.06973 0.07175 0.07196 0.07236 0.07260 Eigenvalues --- 0.07284 0.09228 0.09437 0.12806 0.12929 Eigenvalues --- 0.15764 0.15952 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16060 0.16098 0.16118 0.16226 Eigenvalues --- 0.16298 0.21226 0.21865 0.21973 0.22024 Eigenvalues --- 0.22795 0.22907 0.24680 0.24876 0.25001 Eigenvalues --- 0.25021 0.25637 0.26301 0.28893 0.30400 Eigenvalues --- 0.30823 0.31198 0.31263 0.31393 0.31557 Eigenvalues --- 0.32003 0.32036 0.32119 0.32123 0.32148 Eigenvalues --- 0.32167 0.32192 0.32201 0.32222 0.32224 Eigenvalues --- 0.32236 0.32242 0.32310 0.32470 0.32709 Eigenvalues --- 0.33213 0.33296 0.33387 0.33818 0.34851 Eigenvalues --- 0.44865 0.54911 0.56054 0.56751 0.60127 Eigenvalues --- 1.00062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-5.48455175D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41862 -0.23430 -0.21160 -0.02233 0.03935 RFO-DIIS coefs: 0.03194 -0.02167 Iteration 1 RMS(Cart)= 0.00797780 RMS(Int)= 0.00002655 Iteration 2 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85510 -0.00000 0.00006 -0.00002 0.00003 2.85514 R2 2.06835 -0.00000 -0.00015 0.00006 -0.00009 2.06827 R3 2.07722 -0.00000 -0.00019 0.00012 -0.00007 2.07715 R4 2.07714 0.00001 -0.00017 0.00012 -0.00005 2.07710 R5 2.53640 0.00007 -0.00016 0.00020 0.00005 2.53644 R6 2.85259 -0.00001 0.00013 -0.00011 0.00002 2.85261 R7 2.84460 -0.00010 0.00061 -0.00073 -0.00012 2.84448 R8 2.06360 0.00000 -0.00014 0.00011 -0.00003 2.06357 R9 2.93597 0.00008 -0.00120 0.00097 -0.00022 2.93575 R10 2.07784 0.00003 -0.00007 0.00016 0.00009 2.07792 R11 2.06785 -0.00002 -0.00008 -0.00007 -0.00015 2.06770 R12 2.85804 -0.00007 0.00016 -0.00027 -0.00011 2.85792 R13 2.07747 -0.00002 -0.00009 -0.00001 -0.00010 2.07738 R14 2.07280 -0.00000 -0.00010 0.00005 -0.00005 2.07275 R15 2.56131 0.00004 0.00052 -0.00031 0.00021 2.56152 R16 2.84738 0.00007 -0.00028 0.00034 0.00006 2.84744 R17 2.72835 0.00030 -0.00147 0.00147 0.00000 2.72836 R18 2.06113 -0.00002 -0.00005 -0.00002 -0.00008 2.06105 R19 2.55542 -0.00010 0.00079 -0.00065 0.00013 2.55555 R20 2.05592 -0.00006 0.00006 -0.00016 -0.00010 2.05582 R21 2.79765 0.00014 -0.00346 0.00235 -0.00111 2.79654 R22 2.05828 -0.00000 0.00004 -0.00004 -0.00000 2.05828 R23 2.87400 -0.00007 0.00062 -0.00059 0.00003 2.87403 R24 2.31561 0.00002 0.00107 -0.00061 0.00047 2.31607 R25 2.06282 0.00000 -0.00022 0.00007 -0.00015 2.06267 R26 2.07431 0.00000 -0.00025 0.00017 -0.00007 2.07424 R27 2.07429 0.00000 -0.00017 0.00013 -0.00004 2.07425 R28 2.06228 -0.00006 -0.00013 -0.00008 -0.00021 2.06207 R29 2.07431 0.00003 0.00008 0.00003 0.00011 2.07441 R30 2.07628 -0.00002 -0.00030 0.00011 -0.00019 2.07609 R31 2.06441 -0.00002 -0.00016 0.00002 -0.00014 2.06427 R32 2.07655 -0.00001 -0.00009 0.00006 -0.00003 2.07652 R33 2.07666 0.00001 -0.00025 0.00016 -0.00009 2.07657 A1 1.95412 -0.00000 -0.00011 0.00007 -0.00005 1.95407 A2 1.93931 -0.00001 0.00003 -0.00003 -0.00000 1.93931 A3 1.93899 0.00001 0.00001 0.00005 0.00006 1.93906 A4 1.88580 0.00000 0.00013 -0.00005 0.00008 1.88588 A5 1.88538 -0.00000 0.00004 0.00001 0.00004 1.88542 A6 1.85635 -0.00001 -0.00008 -0.00005 -0.00014 1.85622 A7 2.10578 -0.00005 0.00004 -0.00030 -0.00026 2.10552 A8 1.99495 -0.00002 -0.00016 -0.00002 -0.00018 1.99477 A9 2.18246 0.00007 0.00012 0.00031 0.00044 2.18289 A10 2.24655 0.00008 -0.00020 0.00068 0.00048 2.24703 A11 2.04416 -0.00003 0.00015 -0.00031 -0.00016 2.04400 A12 1.99239 -0.00005 0.00006 -0.00038 -0.00032 1.99207 A13 1.95293 -0.00002 0.00058 -0.00050 0.00007 1.95301 A14 1.90868 0.00001 -0.00012 0.00010 -0.00002 1.90866 A15 1.94194 0.00003 -0.00048 0.00061 0.00013 1.94207 A16 1.88408 -0.00000 0.00019 -0.00031 -0.00012 1.88395 A17 1.91567 -0.00002 0.00013 -0.00017 -0.00003 1.91564 A18 1.85713 0.00000 -0.00033 0.00029 -0.00004 1.85710 A19 1.98623 -0.00008 0.00029 -0.00043 -0.00014 1.98609 A20 1.88697 0.00001 0.00030 -0.00027 0.00002 1.88699 A21 1.89556 0.00001 0.00058 -0.00041 0.00017 1.89573 A22 1.91469 0.00004 -0.00080 0.00069 -0.00010 1.91458 A23 1.91397 0.00003 -0.00016 0.00008 -0.00008 1.91388 A24 1.86218 0.00000 -0.00022 0.00038 0.00015 1.86233 A25 2.09249 -0.00012 0.00003 -0.00042 -0.00039 2.09210 A26 2.02108 -0.00004 -0.00000 0.00003 0.00002 2.02111 A27 2.16961 0.00016 -0.00002 0.00039 0.00036 2.16997 A28 2.21741 0.00010 -0.00041 0.00050 0.00009 2.21750 A29 2.04903 0.00001 -0.00078 0.00071 -0.00007 2.04896 A30 2.01675 -0.00011 0.00120 -0.00121 -0.00002 2.01673 A31 2.17284 -0.00004 0.00068 -0.00057 0.00011 2.17295 A32 2.08493 0.00003 0.00003 0.00008 0.00011 2.08504 A33 2.02542 0.00001 -0.00071 0.00049 -0.00022 2.02519 A34 2.11668 -0.00005 0.00105 -0.00092 0.00013 2.11681 A35 2.10636 0.00005 -0.00184 0.00143 -0.00041 2.10595 A36 2.06014 0.00000 0.00079 -0.00051 0.00028 2.06042 A37 2.03190 0.00005 0.00086 -0.00030 0.00056 2.03246 A38 2.13532 -0.00002 0.00024 -0.00032 -0.00008 2.13524 A39 2.11596 -0.00003 -0.00110 0.00062 -0.00048 2.11548 A40 1.91652 -0.00002 -0.00099 0.00045 -0.00054 1.91598 A41 1.92875 0.00000 0.00044 -0.00018 0.00026 1.92901 A42 1.92901 0.00001 0.00007 -0.00004 0.00002 1.92903 A43 1.91144 0.00002 0.00029 0.00002 0.00030 1.91175 A44 1.91160 0.00001 0.00007 0.00010 0.00017 1.91177 A45 1.86585 -0.00002 0.00017 -0.00036 -0.00020 1.86565 A46 1.98020 0.00002 -0.00008 0.00011 0.00003 1.98023 A47 1.93676 0.00002 -0.00067 0.00055 -0.00012 1.93664 A48 1.92195 -0.00001 0.00062 -0.00040 0.00022 1.92217 A49 1.87941 -0.00002 -0.00002 -0.00012 -0.00013 1.87927 A50 1.88375 -0.00000 0.00033 -0.00011 0.00022 1.88397 A51 1.85672 -0.00002 -0.00019 -0.00003 -0.00022 1.85649 A52 1.98118 0.00001 0.00000 0.00013 0.00014 1.98131 A53 1.93093 -0.00002 -0.00005 -0.00007 -0.00012 1.93081 A54 1.92945 0.00001 0.00012 -0.00011 0.00001 1.92946 A55 1.88059 0.00001 -0.00027 0.00019 -0.00008 1.88050 A56 1.88100 -0.00000 0.00032 -0.00012 0.00020 1.88120 A57 1.85541 -0.00001 -0.00013 -0.00002 -0.00015 1.85526 D1 0.00746 -0.00000 -0.00006 -0.00067 -0.00074 0.00672 D2 -3.13728 -0.00000 -0.00055 -0.00051 -0.00106 -3.13835 D3 2.11789 -0.00001 0.00005 -0.00071 -0.00067 2.11722 D4 -1.02685 -0.00000 -0.00045 -0.00055 -0.00099 -1.02784 D5 -2.10222 -0.00001 -0.00003 -0.00077 -0.00080 -2.10302 D6 1.03622 -0.00001 -0.00052 -0.00060 -0.00113 1.03510 D7 -3.13434 -0.00000 -0.00114 0.00065 -0.00049 -3.13482 D8 -0.00856 -0.00001 0.00061 -0.00066 -0.00005 -0.00861 D9 0.01076 -0.00000 -0.00059 0.00047 -0.00012 0.01064 D10 3.13654 -0.00001 0.00115 -0.00084 0.00031 3.13685 D11 -3.13350 -0.00002 -0.00441 -0.00142 -0.00583 -3.13933 D12 -1.01692 -0.00002 -0.00480 -0.00114 -0.00593 -1.02286 D13 1.03365 -0.00004 -0.00491 -0.00127 -0.00619 1.02746 D14 0.00478 -0.00002 -0.00493 -0.00125 -0.00617 -0.00139 D15 2.12136 -0.00002 -0.00532 -0.00096 -0.00628 2.11508 D16 -2.11125 -0.00004 -0.00543 -0.00110 -0.00653 -2.11778 D17 2.01889 -0.00001 0.01147 -0.00157 0.00990 2.02879 D18 -2.17767 -0.00002 0.01199 -0.00222 0.00978 -2.16790 D19 -0.13115 0.00001 0.01123 -0.00144 0.00979 -0.12136 D20 -1.10727 0.00000 0.00977 -0.00029 0.00948 -1.09780 D21 0.97935 -0.00001 0.01029 -0.00094 0.00935 0.98870 D22 3.02587 0.00002 0.00953 -0.00016 0.00937 3.03524 D23 3.07448 -0.00001 0.00197 -0.00170 0.00026 3.07474 D24 -1.07692 -0.00001 0.00136 -0.00130 0.00006 -1.07687 D25 0.93734 0.00000 0.00155 -0.00121 0.00034 0.93768 D26 0.97346 -0.00001 0.00164 -0.00131 0.00032 0.97378 D27 3.10524 -0.00001 0.00103 -0.00091 0.00012 3.10536 D28 -1.16368 0.00001 0.00122 -0.00082 0.00040 -1.16328 D29 -1.04387 0.00000 0.00185 -0.00139 0.00046 -1.04342 D30 1.08791 0.00000 0.00124 -0.00099 0.00025 1.08816 D31 3.10217 0.00002 0.00143 -0.00090 0.00053 3.10270 D32 -1.87133 0.00001 0.00153 -0.00227 -0.00074 -1.87207 D33 1.26788 -0.00001 -0.00000 -0.00218 -0.00218 1.26570 D34 2.29544 0.00002 0.00153 -0.00213 -0.00060 2.29484 D35 -0.84853 0.00001 0.00000 -0.00204 -0.00204 -0.85057 D36 0.25565 -0.00002 0.00235 -0.00303 -0.00068 0.25497 D37 -2.88832 -0.00003 0.00083 -0.00295 -0.00212 -2.89044 D38 3.12549 -0.00002 0.00055 -0.00121 -0.00067 3.12483 D39 -0.01710 -0.00001 -0.00027 -0.00037 -0.00064 -0.01774 D40 -0.01350 -0.00001 0.00221 -0.00131 0.00090 -0.01260 D41 3.12708 0.00000 0.00140 -0.00047 0.00093 3.12802 D42 -3.13815 -0.00003 -0.01073 -0.00126 -0.01199 3.13305 D43 -1.01949 -0.00002 -0.01130 -0.00093 -0.01223 -1.03172 D44 1.03162 -0.00004 -0.01155 -0.00089 -0.01244 1.01918 D45 0.00094 -0.00004 -0.01233 -0.00117 -0.01350 -0.01256 D46 2.11960 -0.00004 -0.01290 -0.00084 -0.01374 2.10586 D47 -2.11247 -0.00005 -0.01316 -0.00080 -0.01396 -2.12643 D48 3.14068 0.00003 0.00028 0.00089 0.00117 -3.14134 D49 -0.00139 0.00002 0.00046 0.00061 0.00108 -0.00032 D50 0.00007 0.00002 0.00108 0.00007 0.00115 0.00122 D51 3.14119 0.00001 0.00126 -0.00021 0.00105 -3.14095 D52 -3.14153 -0.00000 0.00026 -0.00022 0.00005 -3.14148 D53 -0.00001 -0.00000 0.00038 -0.00023 0.00015 0.00015 D54 0.00053 0.00000 0.00009 0.00005 0.00014 0.00066 D55 -3.14114 0.00000 0.00021 0.00004 0.00025 -3.14089 D56 3.13891 0.00001 0.00025 0.00011 0.00037 3.13928 D57 -0.00204 -0.00000 0.00030 -0.00005 0.00025 -0.00180 D58 -0.00261 0.00001 0.00014 0.00012 0.00026 -0.00235 D59 3.13962 -0.00000 0.00018 -0.00004 0.00014 3.13976 D60 3.14006 -0.00000 0.00138 -0.00002 0.00135 3.14141 D61 -1.03263 0.00000 0.00137 0.00018 0.00155 -1.03108 D62 1.02921 -0.00001 0.00189 -0.00041 0.00148 1.03069 D63 -0.00216 0.00001 0.00133 0.00013 0.00147 -0.00069 D64 2.10833 0.00002 0.00133 0.00033 0.00167 2.11000 D65 -2.11301 -0.00000 0.00185 -0.00025 0.00160 -2.11142 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.038710 0.001800 NO RMS Displacement 0.007976 0.001200 NO Predicted change in Energy=-2.536715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085704 -0.000511 -0.109969 2 6 0 -0.181518 0.068882 1.396265 3 6 0 0.900051 -0.147354 2.161136 4 6 0 1.010636 -0.132192 3.662227 5 6 0 1.398264 -1.525831 4.228771 6 6 0 1.610841 -1.538201 5.726053 7 6 0 2.865124 -1.644269 6.228945 8 6 0 3.246294 -1.652189 7.621481 9 6 0 4.518593 -1.760764 8.066785 10 6 0 4.828942 -1.761232 9.513742 11 6 0 6.296223 -1.892244 9.891857 12 1 0 6.400136 -1.880220 10.978352 13 1 0 6.714442 -2.825619 9.493459 14 1 0 6.880291 -1.070303 9.458145 15 8 0 3.958603 -1.662506 10.370997 16 1 0 5.346875 -1.850685 7.365213 17 1 0 2.478178 -1.565880 8.387029 18 1 0 3.685610 -1.735034 5.516129 19 6 0 0.365415 -1.422358 6.566254 20 1 0 0.561851 -1.443777 7.639413 21 1 0 -0.172760 -0.491664 6.344458 22 1 0 -0.326243 -2.243246 6.332326 23 1 0 0.603402 -2.236619 3.961496 24 1 0 2.309923 -1.867873 3.723821 25 1 0 1.788693 0.584161 3.963159 26 1 0 0.080109 0.209603 4.125397 27 1 0 1.834767 -0.380324 1.646855 28 6 0 -1.560088 0.397114 1.916359 29 1 0 -1.614551 0.446286 3.006256 30 1 0 -1.903623 1.362683 1.519964 31 1 0 -2.288790 -0.352280 1.577350 32 1 0 0.927519 -0.243634 -0.444865 33 1 0 -0.769800 -0.759185 -0.515707 34 1 0 -0.375680 0.955012 -0.569344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510873 0.000000 3 C 2.480160 1.342228 0.000000 4 C 3.930492 2.568316 1.505235 0.000000 5 C 4.832539 3.614127 2.534469 1.553531 0.000000 6 C 6.269124 4.954022 3.892083 2.568363 1.512347 7 C 7.182698 5.964202 4.759132 3.509066 2.483223 8 C 8.579370 7.311997 6.130641 4.794190 3.865445 9 C 9.547636 8.362684 7.111514 5.861582 4.951968 10 C 10.948503 9.713262 8.491266 7.174501 6.305226 11 C 12.014332 10.861962 9.587875 8.357243 7.496319 12 H 12.982692 11.787009 10.535514 9.253540 8.408398 13 H 12.101613 11.022565 9.733612 8.590182 7.593953 14 H 11.883533 10.777792 9.479528 8.302143 7.589893 15 O 11.356465 10.034148 8.891133 7.485985 6.655896 16 H 9.424140 8.359199 7.053935 5.955527 5.053150 17 H 9.012372 7.656188 6.577571 5.151010 4.296385 18 H 6.991735 5.931448 4.640694 3.627884 2.633060 19 C 6.840841 5.408486 4.616983 3.242563 2.557598 20 H 7.909189 6.466656 5.639735 4.211850 3.512662 21 H 6.473673 4.979850 4.332396 2.953644 2.830857 22 H 6.825752 5.452668 4.826529 3.656942 2.813103 23 H 4.695943 3.537209 2.773865 2.164259 1.099301 24 H 4.891219 3.921201 2.718439 2.168993 1.096854 25 H 4.521679 3.276612 2.138243 1.099588 2.162187 26 H 4.243815 2.745253 2.158250 1.094180 2.181731 27 H 2.630381 2.080862 1.091996 2.191457 2.858148 28 C 2.537306 1.509534 2.531530 3.152275 4.218628 29 H 3.499694 2.188170 2.718429 2.767045 3.802742 30 H 2.796393 2.157515 3.248369 3.913674 5.155930 31 H 2.797208 2.156564 3.248308 3.909138 4.690589 32 H 1.094479 2.171954 2.607924 4.109444 4.869138 33 H 1.099180 2.165042 3.213756 4.584561 5.272411 34 H 1.099152 2.164842 3.209084 4.583675 5.685365 6 7 8 9 10 6 C 0.000000 7 C 1.355499 0.000000 8 C 2.506062 1.443784 0.000000 9 C 3.739462 2.474911 1.352341 0.000000 10 C 4.975189 3.828858 2.469274 1.479866 0.000000 11 C 6.279496 5.025023 3.809763 2.551106 1.520871 12 H 7.116247 5.925273 4.611648 3.468674 2.151254 13 H 6.472830 5.183617 4.112090 2.826848 2.165281 14 H 6.474144 5.184471 4.113132 2.826701 2.165296 15 O 5.206049 4.283997 2.840304 2.373318 1.225612 16 H 4.091753 2.737298 2.125444 1.089193 2.211885 17 H 2.798899 2.193901 1.087895 2.074567 2.614141 18 H 2.094630 1.090661 2.152294 2.683350 4.157981 19 C 1.506799 2.532108 3.076653 4.428882 5.359627 20 H 2.184089 2.708262 2.692581 3.992359 4.671397 21 H 2.158448 3.251243 3.829822 5.156143 6.055839 22 H 2.148709 3.248736 3.843734 5.168517 6.076979 23 H 2.148577 3.256929 4.552135 5.692851 6.993470 24 H 2.146237 2.575634 4.014357 4.873503 6.315062 25 H 2.764751 3.355352 4.528707 5.458092 6.749293 26 H 2.821358 3.951969 5.070858 6.254360 7.447810 27 H 4.246254 4.863613 6.269466 7.093943 8.529941 28 C 5.321090 6.507545 7.736238 8.912605 10.158661 29 H 4.662471 5.901155 7.023654 8.251998 9.420144 30 H 6.201433 7.345557 8.534613 9.688222 10.908106 31 H 5.815950 7.061827 8.298099 9.509840 10.753306 32 H 6.342165 7.089134 8.510387 9.361927 10.802688 33 H 6.725614 7.712740 9.118130 10.130618 11.529954 34 H 7.056515 7.967170 9.327691 10.291359 11.667678 11 12 13 14 15 11 C 0.000000 12 H 1.091520 0.000000 13 H 1.097641 1.788149 0.000000 14 H 1.097647 1.788167 1.763487 0.000000 15 O 2.397253 2.525345 3.117299 3.117734 0.000000 16 H 2.699429 3.763643 2.711119 2.709377 3.316241 17 H 4.116854 4.711212 4.555991 4.557574 2.477322 18 H 5.097745 6.101280 5.116869 5.117357 4.863078 19 C 6.815784 7.489600 7.130765 7.136567 5.238773 20 H 6.177187 6.739775 6.572773 6.585586 4.364323 21 H 7.509554 8.161129 7.924462 7.731455 5.886599 22 H 7.526653 8.183002 7.739713 7.942333 5.916758 23 H 8.227757 9.108535 8.264039 8.424534 7.257319 24 H 7.344102 8.328158 7.321597 7.376100 6.851662 25 H 7.848558 8.749373 8.153148 7.671799 7.128563 26 H 8.735553 9.553696 9.057761 8.736065 7.586503 27 H 9.495817 10.496147 9.558236 9.324678 9.070023 28 C 11.426782 12.274817 11.673315 11.413669 10.304314 29 H 10.745257 11.541324 11.052659 10.774472 9.473461 30 H 12.162262 12.997305 12.465534 12.086823 11.038942 31 H 12.050102 12.892280 12.240930 12.111752 10.866225 32 H 11.763873 12.771759 11.786662 11.583975 11.321817 33 H 12.630513 13.593310 12.667573 12.573719 11.903533 34 H 12.730196 13.685741 12.877228 12.541992 12.055226 16 17 18 19 20 16 H 0.000000 17 H 3.058536 0.000000 18 H 2.488431 3.119066 0.000000 19 C 5.063274 2.792775 3.496316 0.000000 20 H 4.810115 2.060618 3.788276 1.091200 0.000000 21 H 5.775400 3.514756 4.137525 1.097732 1.767225 22 H 5.779725 3.541949 4.125460 1.098622 1.770971 23 H 5.851049 4.852836 3.488335 2.739420 3.762632 24 H 4.741635 4.676005 2.263300 3.472610 4.308999 25 H 5.492095 4.966759 3.374711 3.581612 4.374074 26 H 6.517670 5.202363 4.326128 2.949996 3.913317 27 H 6.869969 6.873824 4.498015 5.238827 6.217877 28 C 9.080129 7.875945 6.709825 5.351594 6.375332 29 H 8.528659 7.053507 6.256942 4.481705 5.456667 30 H 9.852025 8.656399 7.536890 6.194354 7.169550 31 H 9.697833 8.400509 7.288309 5.751437 6.787204 32 H 9.116504 9.063952 6.735339 7.131699 8.181052 33 H 10.035635 9.510984 7.562142 7.202963 8.291438 34 H 10.177267 9.732216 7.795089 7.557636 8.603305 21 22 23 24 25 21 H 0.000000 22 H 1.758336 0.000000 23 H 3.053818 2.546589 0.000000 24 H 3.863341 3.727543 1.762010 0.000000 25 H 3.267305 4.252075 3.059693 2.518220 0.000000 26 H 2.340929 3.324474 2.506931 3.073961 1.756666 27 H 5.109798 5.485807 3.212422 2.598531 2.509505 28 C 4.724687 5.290996 3.974900 4.834674 3.929213 29 H 3.755277 4.467221 3.609679 4.612128 3.537900 30 H 5.450709 6.216887 5.020083 5.748691 4.495386 31 H 5.217503 5.480616 4.195195 5.296464 4.816106 32 H 6.882371 7.176398 4.846964 4.682642 4.567005 33 H 6.891291 7.021021 4.910584 5.356069 5.330169 34 H 7.066449 7.606862 5.627933 5.797621 5.036430 26 27 28 29 30 26 H 0.000000 27 H 3.093543 0.000000 28 C 2.757763 3.493149 0.000000 29 H 2.044594 3.798559 1.092364 0.000000 30 H 3.471753 4.126711 1.098849 1.769861 0.000000 31 H 3.524193 4.124239 1.098875 1.770333 1.758621 32 H 4.670205 2.284092 3.489144 4.341467 3.802127 33 H 4.816714 3.406462 2.806516 3.817196 3.151482 34 H 4.775350 3.403049 2.809412 3.818182 2.620308 31 32 33 34 31 H 0.000000 32 H 3.800763 0.000000 33 H 2.617974 1.775303 0.000000 34 H 3.158686 1.774986 1.759738 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.909646 -1.225352 0.111385 2 6 0 -4.729139 -0.336327 -0.202897 3 6 0 -3.482140 -0.832809 -0.211608 4 6 0 -2.186070 -0.119496 -0.489309 5 6 0 -1.250118 -0.114672 0.750622 6 6 0 0.102149 0.511146 0.491930 7 6 0 1.203717 -0.273898 0.404586 8 6 0 2.558146 0.153403 0.144880 9 6 0 3.622175 -0.677734 0.068188 10 6 0 4.982552 -0.161623 -0.202004 11 6 0 6.098842 -1.192816 -0.261892 12 1 0 7.049423 -0.696662 -0.465954 13 1 0 6.167281 -1.741384 0.686372 14 1 0 5.896179 -1.934307 -1.045440 15 8 0 5.210017 1.030963 -0.369702 16 1 0 3.499342 -1.751356 0.204531 17 1 0 2.766468 1.210759 -0.003831 18 1 0 1.067613 -1.346974 0.544319 19 6 0 0.113099 2.010446 0.342182 20 1 0 1.108088 2.422082 0.165349 21 1 0 -0.530943 2.326840 -0.488553 22 1 0 -0.293174 2.483763 1.246551 23 1 0 -1.759454 0.425587 1.561276 24 1 0 -1.118822 -1.147998 1.094262 25 1 0 -1.658899 -0.627605 -1.309681 26 1 0 -2.361858 0.907284 -0.824049 27 1 0 -3.366814 -1.892710 0.024542 28 6 0 -5.093300 1.099033 -0.495850 29 1 0 -4.231005 1.729810 -0.723503 30 1 0 -5.784779 1.156813 -1.347899 31 1 0 -5.619506 1.545709 0.359202 32 1 0 -5.602509 -2.254819 0.320548 33 1 0 -6.465547 -0.851967 0.983023 34 1 0 -6.622825 -1.246381 -0.724719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2470387 0.1651044 0.1574430 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.4868869768 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000078 0.000000 -0.000022 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620531804 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0099 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 0.000006288 -0.000010745 0.000030062 2 6 -0.000048185 -0.000023199 -0.000019993 3 6 0.000000303 0.000011986 0.000107401 4 6 -0.000033835 0.000128671 -0.000136052 5 6 0.000012241 -0.000202329 0.000064259 6 6 0.000079762 0.000022409 0.000018080 7 6 -0.000180788 0.000009531 -0.000331272 8 6 0.000170400 -0.000002488 0.000402052 9 6 -0.000189453 0.000039314 -0.000584302 10 6 -0.000031041 -0.000026539 0.000599588 11 6 -0.000121765 0.000034059 -0.000033157 12 1 0.000030090 -0.000002591 0.000043560 13 1 0.000005895 -0.000021750 -0.000013170 14 1 0.000013796 0.000015646 -0.000010791 15 8 0.000170967 -0.000007948 -0.000175030 16 1 0.000038065 -0.000005252 0.000038195 17 1 -0.000006516 -0.000013967 -0.000023521 18 1 0.000037652 -0.000012850 0.000038584 19 6 -0.000012669 0.000011034 -0.000020021 20 1 -0.000000900 -0.000020202 0.000019409 21 1 -0.000006645 0.000046860 0.000028726 22 1 -0.000003422 -0.000001541 -0.000023405 23 1 -0.000011380 -0.000002437 -0.000018431 24 1 0.000015100 0.000027408 -0.000019452 25 1 0.000037346 0.000014080 0.000023773 26 1 -0.000029823 -0.000003716 0.000025751 27 1 0.000021100 0.000001867 -0.000011258 28 6 0.000047626 0.000006811 -0.000011137 29 1 -0.000001721 -0.000024997 0.000038813 30 1 0.000014613 0.000026621 0.000004663 31 1 -0.000025700 -0.000012059 -0.000017909 32 1 0.000021498 -0.000000198 -0.000015826 33 1 -0.000008590 -0.000024402 -0.000001653 34 1 -0.000010310 0.000022912 -0.000016537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599588 RMS 0.000112278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416740 RMS 0.000051979 Search for a local minimum. Step number 10 out of a maximum of 165 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 6 7 8 9 10 DE= -2.92D-06 DEPred=-2.54D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 1.3637D+00 1.2883D-01 Trust test= 1.15D+00 RLast= 4.29D-02 DXMaxT set to 8.11D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00207 0.00311 0.00486 0.00568 Eigenvalues --- 0.00614 0.00626 0.01216 0.01260 0.01547 Eigenvalues --- 0.01850 0.02630 0.02722 0.02774 0.02780 Eigenvalues --- 0.02811 0.02815 0.02824 0.02870 0.03975 Eigenvalues --- 0.04132 0.05396 0.05470 0.06789 0.06835 Eigenvalues --- 0.06973 0.07170 0.07197 0.07205 0.07261 Eigenvalues --- 0.07307 0.09199 0.09408 0.12804 0.12915 Eigenvalues --- 0.15625 0.15959 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16032 0.16060 0.16098 0.16128 0.16209 Eigenvalues --- 0.16552 0.21235 0.21711 0.21977 0.22030 Eigenvalues --- 0.22800 0.22866 0.24790 0.24920 0.24990 Eigenvalues --- 0.25072 0.25416 0.27563 0.28696 0.30272 Eigenvalues --- 0.30748 0.31199 0.31271 0.31436 0.31484 Eigenvalues --- 0.32008 0.32043 0.32120 0.32125 0.32153 Eigenvalues --- 0.32169 0.32191 0.32202 0.32222 0.32229 Eigenvalues --- 0.32242 0.32254 0.32321 0.32481 0.32891 Eigenvalues --- 0.33212 0.33300 0.33378 0.33976 0.34944 Eigenvalues --- 0.47179 0.55037 0.56061 0.57042 0.60143 Eigenvalues --- 1.03057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.71703444D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.35372 -1.47054 0.10683 -0.06565 0.02514 RFO-DIIS coefs: 0.03263 0.03004 -0.01217 Iteration 1 RMS(Cart)= 0.00526309 RMS(Int)= 0.00002915 Iteration 2 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85514 0.00001 -0.00001 0.00004 0.00003 2.85517 R2 2.06827 0.00003 -0.00012 0.00011 -0.00001 2.06826 R3 2.07715 0.00002 -0.00010 0.00013 0.00003 2.07718 R4 2.07710 0.00003 -0.00005 0.00010 0.00005 2.07714 R5 2.53644 0.00000 0.00010 -0.00011 -0.00001 2.53643 R6 2.85261 -0.00003 0.00004 -0.00014 -0.00011 2.85250 R7 2.84448 -0.00009 -0.00010 -0.00015 -0.00026 2.84422 R8 2.06357 0.00002 -0.00009 0.00011 0.00002 2.06359 R9 2.93575 0.00010 -0.00002 0.00043 0.00040 2.93615 R10 2.07792 0.00004 0.00001 0.00006 0.00007 2.07799 R11 2.06770 0.00003 -0.00014 0.00021 0.00007 2.06777 R12 2.85792 -0.00003 -0.00023 0.00016 -0.00007 2.85785 R13 2.07738 0.00001 -0.00016 0.00012 -0.00004 2.07734 R14 2.07275 0.00001 -0.00010 0.00006 -0.00004 2.07271 R15 2.56152 -0.00008 0.00025 -0.00038 -0.00014 2.56138 R16 2.84744 0.00003 0.00010 -0.00011 -0.00000 2.84744 R17 2.72836 0.00026 0.00032 0.00040 0.00072 2.72907 R18 2.06105 0.00000 -0.00013 0.00007 -0.00006 2.06099 R19 2.55555 -0.00013 0.00004 -0.00021 -0.00017 2.55539 R20 2.05582 -0.00001 -0.00017 0.00013 -0.00004 2.05578 R21 2.79654 0.00042 -0.00105 0.00132 0.00027 2.79681 R22 2.05828 0.00000 -0.00002 0.00001 -0.00000 2.05827 R23 2.87403 -0.00008 -0.00012 -0.00017 -0.00029 2.87374 R24 2.31607 -0.00024 0.00056 -0.00046 0.00010 2.31617 R25 2.06267 0.00005 -0.00018 0.00017 -0.00001 2.06267 R26 2.07424 0.00003 -0.00009 0.00013 0.00003 2.07428 R27 2.07425 0.00002 -0.00009 0.00012 0.00003 2.07428 R28 2.06207 0.00002 -0.00032 0.00031 -0.00001 2.06206 R29 2.07441 0.00004 0.00016 0.00003 0.00018 2.07460 R30 2.07609 0.00001 -0.00023 0.00011 -0.00011 2.07598 R31 2.06427 0.00004 -0.00019 0.00023 0.00004 2.06431 R32 2.07652 0.00002 -0.00003 0.00012 0.00009 2.07661 R33 2.07657 0.00003 -0.00010 0.00008 -0.00002 2.07655 A1 1.95407 0.00001 -0.00009 0.00010 0.00001 1.95407 A2 1.93931 -0.00001 -0.00004 -0.00004 -0.00008 1.93922 A3 1.93906 0.00001 0.00015 -0.00003 0.00012 1.93918 A4 1.88588 -0.00000 0.00012 -0.00007 0.00005 1.88593 A5 1.88542 -0.00001 0.00011 -0.00009 0.00002 1.88544 A6 1.85622 0.00000 -0.00025 0.00012 -0.00013 1.85609 A7 2.10552 0.00001 -0.00024 0.00028 0.00004 2.10556 A8 1.99477 0.00003 -0.00005 0.00028 0.00023 1.99499 A9 2.18289 -0.00005 0.00029 -0.00056 -0.00027 2.18262 A10 2.24703 -0.00002 0.00021 -0.00042 -0.00020 2.24683 A11 2.04400 0.00001 -0.00013 0.00015 0.00003 2.04403 A12 1.99207 0.00001 -0.00009 0.00027 0.00017 1.99224 A13 1.95301 -0.00004 0.00031 -0.00023 0.00007 1.95308 A14 1.90866 0.00002 -0.00002 0.00023 0.00021 1.90887 A15 1.94207 0.00002 0.00019 -0.00007 0.00012 1.94219 A16 1.88395 0.00001 -0.00018 0.00004 -0.00014 1.88381 A17 1.91564 -0.00001 -0.00025 -0.00004 -0.00029 1.91535 A18 1.85710 -0.00000 -0.00007 0.00009 0.00002 1.85712 A19 1.98609 -0.00007 -0.00060 -0.00002 -0.00062 1.98547 A20 1.88699 0.00001 -0.00001 -0.00014 -0.00015 1.88684 A21 1.89573 0.00000 0.00016 -0.00023 -0.00007 1.89566 A22 1.91458 0.00004 0.00009 0.00030 0.00040 1.91498 A23 1.91388 0.00003 0.00009 0.00012 0.00021 1.91410 A24 1.86233 -0.00000 0.00031 -0.00004 0.00028 1.86261 A25 2.09210 -0.00002 -0.00060 0.00044 -0.00015 2.09195 A26 2.02111 -0.00000 -0.00006 0.00024 0.00018 2.02128 A27 2.16997 0.00002 0.00065 -0.00068 -0.00003 2.16994 A28 2.21750 0.00003 0.00014 -0.00036 -0.00021 2.21728 A29 2.04896 0.00004 0.00004 0.00045 0.00049 2.04945 A30 2.01673 -0.00007 -0.00019 -0.00009 -0.00028 2.01645 A31 2.17295 -0.00006 0.00012 -0.00028 -0.00016 2.17279 A32 2.08504 0.00001 0.00014 -0.00017 -0.00004 2.08501 A33 2.02519 0.00005 -0.00026 0.00045 0.00019 2.02539 A34 2.11681 -0.00005 -0.00003 -0.00023 -0.00026 2.11656 A35 2.10595 0.00008 -0.00031 0.00060 0.00028 2.10624 A36 2.06042 -0.00003 0.00035 -0.00037 -0.00002 2.06039 A37 2.03246 -0.00002 0.00079 -0.00041 0.00038 2.03285 A38 2.13524 0.00001 -0.00018 0.00005 -0.00014 2.13511 A39 2.11548 0.00002 -0.00061 0.00036 -0.00025 2.11523 A40 1.91598 0.00004 -0.00069 0.00056 -0.00014 1.91584 A41 1.92901 -0.00002 0.00015 -0.00012 0.00003 1.92904 A42 1.92903 -0.00000 0.00004 -0.00008 -0.00004 1.92899 A43 1.91175 -0.00001 0.00044 -0.00022 0.00022 1.91197 A44 1.91177 -0.00001 0.00043 -0.00022 0.00021 1.91198 A45 1.86565 -0.00000 -0.00034 0.00006 -0.00028 1.86537 A46 1.98023 0.00000 0.00011 -0.00031 -0.00019 1.98003 A47 1.93664 0.00002 -0.00015 0.00016 0.00001 1.93664 A48 1.92217 -0.00002 0.00016 -0.00010 0.00006 1.92223 A49 1.87927 -0.00001 -0.00003 -0.00005 -0.00009 1.87919 A50 1.88397 0.00001 0.00028 -0.00003 0.00025 1.88422 A51 1.85649 0.00001 -0.00040 0.00037 -0.00003 1.85647 A52 1.98131 -0.00001 0.00006 -0.00021 -0.00014 1.98117 A53 1.93081 -0.00002 -0.00020 0.00013 -0.00007 1.93074 A54 1.92946 0.00001 0.00012 -0.00008 0.00005 1.92951 A55 1.88050 0.00001 -0.00001 0.00007 0.00006 1.88056 A56 1.88120 -0.00000 0.00027 -0.00010 0.00017 1.88137 A57 1.85526 0.00001 -0.00027 0.00021 -0.00005 1.85521 D1 0.00672 -0.00000 -0.00151 -0.00028 -0.00180 0.00492 D2 -3.13835 -0.00000 -0.00192 -0.00064 -0.00256 -3.14090 D3 2.11722 -0.00001 -0.00145 -0.00033 -0.00178 2.11544 D4 -1.02784 -0.00001 -0.00185 -0.00069 -0.00254 -1.03039 D5 -2.10302 -0.00001 -0.00170 -0.00022 -0.00192 -2.10494 D6 1.03510 -0.00001 -0.00210 -0.00058 -0.00268 1.03242 D7 -3.13482 -0.00000 -0.00018 -0.00015 -0.00033 -3.13515 D8 -0.00861 -0.00001 -0.00034 0.00021 -0.00013 -0.00874 D9 0.01064 -0.00000 0.00027 0.00024 0.00052 0.01115 D10 3.13685 -0.00000 0.00011 0.00061 0.00071 3.13756 D11 -3.13933 -0.00002 -0.00841 -0.00016 -0.00857 3.13528 D12 -1.02286 -0.00002 -0.00852 -0.00012 -0.00864 -1.03150 D13 1.02746 -0.00002 -0.00890 0.00017 -0.00872 1.01874 D14 -0.00139 -0.00002 -0.00884 -0.00053 -0.00937 -0.01076 D15 2.11508 -0.00002 -0.00895 -0.00049 -0.00944 2.10564 D16 -2.11778 -0.00002 -0.00932 -0.00020 -0.00952 -2.12730 D17 2.02879 -0.00002 0.00283 -0.00125 0.00158 2.03038 D18 -2.16790 -0.00002 0.00278 -0.00119 0.00159 -2.16630 D19 -0.12136 0.00001 0.00280 -0.00098 0.00182 -0.11954 D20 -1.09780 -0.00001 0.00299 -0.00160 0.00139 -1.09641 D21 0.98870 -0.00002 0.00295 -0.00155 0.00140 0.99010 D22 3.03524 0.00001 0.00296 -0.00133 0.00162 3.03686 D23 3.07474 -0.00000 0.00132 -0.00102 0.00030 3.07504 D24 -1.07687 0.00000 0.00104 -0.00075 0.00029 -1.07658 D25 0.93768 0.00001 0.00149 -0.00099 0.00050 0.93818 D26 0.97378 -0.00001 0.00127 -0.00119 0.00008 0.97386 D27 3.10536 -0.00000 0.00099 -0.00092 0.00007 3.10543 D28 -1.16328 -0.00000 0.00144 -0.00116 0.00028 -1.16300 D29 -1.04342 -0.00001 0.00159 -0.00130 0.00029 -1.04313 D30 1.08816 -0.00000 0.00131 -0.00103 0.00028 1.08844 D31 3.10270 0.00000 0.00176 -0.00127 0.00049 3.10319 D32 -1.87207 -0.00000 0.00186 -0.00293 -0.00106 -1.87314 D33 1.26570 -0.00001 -0.00022 -0.00210 -0.00232 1.26338 D34 2.29484 0.00001 0.00222 -0.00295 -0.00074 2.29411 D35 -0.85057 0.00001 0.00013 -0.00213 -0.00200 -0.85257 D36 0.25497 -0.00003 0.00172 -0.00315 -0.00143 0.25354 D37 -2.89044 -0.00003 -0.00036 -0.00233 -0.00269 -2.89313 D38 3.12483 -0.00001 -0.00136 0.00028 -0.00108 3.12375 D39 -0.01774 0.00000 -0.00131 0.00065 -0.00067 -0.01841 D40 -0.01260 -0.00001 0.00092 -0.00062 0.00029 -0.01230 D41 3.12802 0.00001 0.00096 -0.00025 0.00070 3.12872 D42 3.13305 -0.00002 -0.01200 -0.00121 -0.01321 3.11984 D43 -1.03172 -0.00003 -0.01208 -0.00138 -0.01345 -1.04517 D44 1.01918 -0.00002 -0.01256 -0.00088 -0.01344 1.00574 D45 -0.01256 -0.00003 -0.01419 -0.00034 -0.01453 -0.02709 D46 2.10586 -0.00003 -0.01427 -0.00051 -0.01478 2.09108 D47 -2.12643 -0.00002 -0.01475 -0.00001 -0.01477 -2.14119 D48 -3.14134 0.00003 0.00156 0.00056 0.00212 -3.13922 D49 -0.00032 0.00002 0.00136 0.00036 0.00172 0.00141 D50 0.00122 0.00002 0.00151 0.00020 0.00171 0.00293 D51 -3.14095 0.00001 0.00132 0.00000 0.00132 -3.13963 D52 -3.14148 -0.00000 -0.00005 -0.00019 -0.00024 3.14147 D53 0.00015 -0.00000 0.00010 -0.00018 -0.00008 0.00007 D54 0.00066 0.00000 0.00015 0.00000 0.00015 0.00081 D55 -3.14089 0.00000 0.00029 0.00001 0.00030 -3.14059 D56 3.13928 0.00001 0.00055 0.00012 0.00067 3.13995 D57 -0.00180 -0.00000 0.00046 -0.00013 0.00033 -0.00147 D58 -0.00235 0.00001 0.00040 0.00011 0.00052 -0.00183 D59 3.13976 -0.00000 0.00032 -0.00014 0.00017 3.13993 D60 3.14141 -0.00000 0.00078 -0.00023 0.00054 -3.14123 D61 -1.03108 -0.00000 0.00097 -0.00022 0.00075 -1.03033 D62 1.03069 -0.00001 0.00067 -0.00027 0.00040 1.03109 D63 -0.00069 0.00001 0.00086 0.00002 0.00088 0.00019 D64 2.11000 0.00001 0.00105 0.00004 0.00109 2.11109 D65 -2.11142 -0.00000 0.00075 -0.00002 0.00074 -2.11068 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.024299 0.001800 NO RMS Displacement 0.005263 0.001200 NO Predicted change in Energy=-1.823568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086685 -0.000032 -0.109722 2 6 0 -0.181796 0.068567 1.396609 3 6 0 0.899781 -0.149470 2.160943 4 6 0 1.010720 -0.134904 3.661877 5 6 0 1.398750 -1.528862 4.227943 6 6 0 1.611070 -1.540877 5.725225 7 6 0 2.865207 -1.647659 6.228134 8 6 0 3.246277 -1.654135 7.621099 9 6 0 4.518597 -1.761165 8.066447 10 6 0 4.828641 -1.759899 9.513617 11 6 0 6.295740 -1.888307 9.892711 12 1 0 6.398768 -1.875681 10.979280 13 1 0 6.715864 -2.821044 9.494772 14 1 0 6.878724 -1.065616 9.458925 15 8 0 3.957832 -1.661385 10.370493 16 1 0 5.347150 -1.850931 7.365178 17 1 0 2.477989 -1.567581 8.386414 18 1 0 3.685904 -1.739894 5.515797 19 6 0 0.365894 -1.422191 6.565398 20 1 0 0.561200 -1.456636 7.638420 21 1 0 -0.163279 -0.484066 6.352969 22 1 0 -0.333235 -2.233910 6.322154 23 1 0 0.604016 -2.239617 3.960282 24 1 0 2.310620 -1.870288 3.723003 25 1 0 1.788722 0.581426 3.963148 26 1 0 0.080196 0.206332 4.125554 27 1 0 1.834011 -0.383422 1.646204 28 6 0 -1.559343 0.399188 1.917739 29 1 0 -1.614821 0.439301 3.007975 30 1 0 -1.897489 1.369880 1.529172 31 1 0 -2.291370 -0.343536 1.571336 32 1 0 0.926499 -0.242433 -0.445241 33 1 0 -0.770615 -0.758900 -0.515419 34 1 0 -0.377512 0.955490 -0.568622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510888 0.000000 3 C 2.480195 1.342220 0.000000 4 C 3.930324 2.568060 1.505099 0.000000 5 C 4.833133 3.614742 2.534597 1.553743 0.000000 6 C 6.269225 4.953947 3.891792 2.567992 1.512308 7 C 7.183089 5.964335 4.759150 3.509021 2.483017 8 C 8.579644 7.311885 6.130527 4.793873 3.865560 9 C 9.547772 8.362318 7.111144 5.860902 4.951921 10 C 10.948343 9.712548 8.490655 7.173562 6.305226 11 C 12.014558 10.861472 9.587500 8.356384 7.496620 12 H 12.982493 11.786073 10.534787 9.252338 8.408390 13 H 12.102855 11.023058 9.733919 8.589918 7.594795 14 H 11.883240 10.776746 9.478799 8.300932 7.589986 15 O 11.355753 10.032938 8.890122 7.484727 6.655628 16 H 9.424782 8.359278 7.053943 5.955150 5.053299 17 H 9.012163 7.655639 6.577101 5.150407 4.296409 18 H 6.993283 5.932735 4.641871 3.628997 2.633282 19 C 6.839927 5.407283 4.615634 3.240886 2.557707 20 H 7.910446 6.468268 5.641460 4.214491 3.512557 21 H 6.481244 4.987109 4.337641 2.956714 2.836770 22 H 6.813224 5.439240 4.814654 3.645424 2.807594 23 H 4.696567 3.538027 2.773772 2.164318 1.099280 24 H 4.892311 3.922168 2.718770 2.169109 1.096833 25 H 4.521451 3.276139 2.138310 1.099627 2.162293 26 H 4.243583 2.744952 2.158242 1.094217 2.181734 27 H 2.630464 2.080881 1.092005 2.191462 2.857772 28 C 2.537458 1.509478 2.531297 3.151586 4.219566 29 H 3.499750 2.188037 2.717966 2.766002 3.800474 30 H 2.800294 2.157451 3.245348 3.907747 5.152792 31 H 2.793669 2.156539 3.250960 3.913782 4.698888 32 H 1.094474 2.171969 2.607979 4.109389 4.869967 33 H 1.099196 2.165008 3.213183 4.583921 5.272426 34 H 1.099178 2.164964 3.209820 4.584023 5.686313 6 7 8 9 10 6 C 0.000000 7 C 1.355426 0.000000 8 C 2.506206 1.444163 0.000000 9 C 3.739460 2.475071 1.352253 0.000000 10 C 4.975203 3.829107 2.469146 1.480010 0.000000 11 C 6.279712 5.025494 3.809761 2.551400 1.520718 12 H 7.116126 5.925490 4.611362 3.468826 2.151017 13 H 6.473580 5.184140 4.112221 2.826913 2.165178 14 H 6.474146 5.185084 4.113226 2.827186 2.165147 15 O 5.205798 4.284058 2.839988 2.373403 1.225663 16 H 4.091927 2.737558 2.125533 1.089191 2.211997 17 H 2.798962 2.194201 1.087872 2.074593 2.614027 18 H 2.094851 1.090631 2.152422 2.683216 4.157982 19 C 1.506798 2.532024 3.076509 4.428656 5.359304 20 H 2.183951 2.708107 2.692387 3.992110 4.671123 21 H 2.158524 3.246730 3.821294 5.146548 6.044560 22 H 2.148707 3.253085 3.851792 5.177482 6.087288 23 H 2.148818 3.256770 4.552572 5.693282 6.994077 24 H 2.146339 2.575425 4.014639 4.873662 6.315364 25 H 2.764172 3.355265 4.528002 5.456832 6.747637 26 H 2.820507 3.951507 5.069935 6.253086 7.446141 27 H 4.245917 4.863717 6.269655 7.093990 8.529870 28 C 5.320932 6.507360 7.735531 8.911515 10.157035 29 H 4.659499 5.898770 7.020945 8.249183 9.416903 30 H 6.195915 7.339555 8.527284 9.680164 10.898977 31 H 5.823870 7.069427 8.305591 9.516922 10.760133 32 H 6.342653 7.089936 8.511176 9.362615 10.803160 33 H 6.725292 7.712627 9.118103 10.130584 11.529754 34 H 7.056828 7.967905 9.328104 10.291575 11.667429 11 12 13 14 15 11 C 0.000000 12 H 1.091516 0.000000 13 H 1.097660 1.788302 0.000000 14 H 1.097662 1.788307 1.763331 0.000000 15 O 2.396994 2.524819 3.117440 3.117291 0.000000 16 H 2.699934 3.764074 2.711028 2.710391 3.316331 17 H 4.116676 4.710668 4.556227 4.557271 2.476955 18 H 5.098103 6.101453 5.116814 5.118302 4.862940 19 C 6.815522 7.488897 7.131629 7.135586 5.238127 20 H 6.176822 6.739002 6.571723 6.586217 4.363858 21 H 7.498039 8.148608 7.915491 7.718482 5.874533 22 H 7.537349 8.193718 7.752421 7.950886 5.927064 23 H 8.228782 9.109223 8.265792 8.425278 7.257633 24 H 7.344849 8.328658 7.322802 7.376712 6.851720 25 H 7.846815 8.747343 8.151834 7.669709 7.126662 26 H 8.733877 9.551581 9.056798 8.733996 7.584438 27 H 9.496135 10.496197 9.559001 9.324866 9.069566 28 C 11.425198 12.272656 11.673062 11.411228 10.302147 29 H 10.742176 11.537698 11.050281 10.771251 9.469637 30 H 12.152925 12.987152 12.458109 12.076198 11.029158 31 H 12.056951 12.898658 12.249455 12.117182 10.872646 32 H 11.764817 12.772350 11.788547 11.584435 11.321772 33 H 12.630840 13.593211 12.669007 12.573544 11.902763 34 H 12.730238 13.685304 12.878280 12.541513 12.054356 16 17 18 19 20 16 H 0.000000 17 H 3.058642 0.000000 18 H 2.488429 3.119165 0.000000 19 C 5.063237 2.792522 3.496435 0.000000 20 H 4.809932 2.060555 3.788079 1.091195 0.000000 21 H 5.766950 3.505025 4.134509 1.097829 1.767242 22 H 5.788034 3.550795 4.128891 1.098561 1.771080 23 H 5.851642 4.853251 3.488177 2.740715 3.760796 24 H 4.741975 4.676221 2.263298 3.473033 4.308372 25 H 5.491136 4.965743 3.376173 3.579193 4.378142 26 H 6.516770 5.201068 4.326858 2.947296 3.916255 27 H 6.870399 6.873672 4.499252 5.237640 6.219203 28 C 9.079497 7.874769 6.710760 5.350206 6.377066 29 H 8.526396 7.050268 6.255857 4.477013 5.456250 30 H 9.844663 8.648425 7.532473 6.187257 7.166398 31 H 9.705041 8.407756 7.296327 5.758924 6.796003 32 H 9.117679 9.064285 6.737260 7.131281 8.182500 33 H 10.036104 9.510522 7.562967 7.202054 8.291300 34 H 10.178061 9.732032 7.797217 7.556472 8.605525 21 22 23 24 25 21 H 0.000000 22 H 1.758348 0.000000 23 H 3.065232 2.541045 0.000000 24 H 3.867622 3.725288 1.762158 0.000000 25 H 3.264479 4.241901 3.059709 2.518124 0.000000 26 H 2.344634 3.309193 2.506864 3.073952 1.756739 27 H 5.113993 5.475926 3.211433 2.598272 2.510221 28 C 4.732906 5.275928 3.976858 4.835919 3.927652 29 H 3.761458 4.446606 3.606484 4.610266 3.537890 30 H 5.451020 6.197328 5.019591 5.746283 4.487099 31 H 5.235698 5.475224 4.205407 5.304616 4.819074 32 H 6.889242 7.165930 4.847822 4.684011 4.566844 33 H 6.900663 7.008521 4.910604 5.356623 5.329563 34 H 7.072951 7.593222 5.628772 5.799062 5.036808 26 27 28 29 30 26 H 0.000000 27 H 3.093679 0.000000 28 C 2.756761 3.493001 0.000000 29 H 2.043610 3.798123 1.092383 0.000000 30 H 3.465009 4.124544 1.098895 1.769954 0.000000 31 H 3.528557 4.126253 1.098862 1.770447 1.758612 32 H 4.670094 2.284207 3.489235 4.341402 3.804309 33 H 4.816034 3.405536 2.807760 3.816107 3.159415 34 H 4.775565 3.404258 2.808591 3.819611 2.623507 31 32 33 34 31 H 0.000000 32 H 3.798879 0.000000 33 H 2.615295 1.775348 0.000000 34 H 3.151149 1.775017 1.759686 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.909992 -1.224445 0.109443 2 6 0 -4.728842 -0.335853 -0.203722 3 6 0 -3.481942 -0.832590 -0.210540 4 6 0 -2.185666 -0.119566 -0.487282 5 6 0 -1.250007 -0.115675 0.753140 6 6 0 0.102090 0.510430 0.494485 7 6 0 1.203744 -0.274440 0.407783 8 6 0 2.558237 0.153224 0.146903 9 6 0 3.622037 -0.677911 0.068599 10 6 0 4.982138 -0.161381 -0.202974 11 6 0 6.098663 -1.191923 -0.265702 12 1 0 7.048749 -0.694934 -0.470020 13 1 0 6.168244 -1.742128 0.681553 14 1 0 5.895333 -1.932336 -1.050116 15 8 0 5.209100 1.031449 -0.369994 16 1 0 3.499554 -1.751639 0.204399 17 1 0 2.766246 1.210638 -0.001670 18 1 0 1.068408 -1.347448 0.548543 19 6 0 0.112632 2.009491 0.342348 20 1 0 1.109377 2.422309 0.178679 21 1 0 -0.520172 2.323419 -0.498030 22 1 0 -0.307156 2.483669 1.239995 23 1 0 -1.759714 0.424039 1.563896 24 1 0 -1.118751 -1.149280 1.095885 25 1 0 -1.658124 -0.627214 -1.307753 26 1 0 -2.360886 0.907588 -0.821296 27 1 0 -3.367097 -1.892373 0.026412 28 6 0 -5.092018 1.099236 -0.498932 29 1 0 -4.228251 1.731292 -0.717364 30 1 0 -5.775012 1.156819 -1.357869 31 1 0 -5.627472 1.544371 0.351151 32 1 0 -5.603553 -2.254286 0.317761 33 1 0 -6.465858 -0.851420 0.981278 34 1 0 -6.623115 -1.244269 -0.726771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2464155 0.1651195 0.1574709 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.5058916004 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 0.000025 -0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620534596 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0099 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 -0.000030004 -0.000001353 0.000032244 2 6 -0.000016558 -0.000003868 -0.000034598 3 6 0.000002952 0.000003930 0.000055704 4 6 -0.000022622 0.000039138 -0.000039423 5 6 -0.000017034 -0.000036488 0.000036262 6 6 0.000085450 -0.000017729 -0.000040210 7 6 -0.000087931 -0.000021603 -0.000020077 8 6 0.000080039 0.000001467 0.000113370 9 6 -0.000111429 0.000015392 -0.000448032 10 6 -0.000158954 0.000020882 0.000616974 11 6 -0.000062636 0.000003517 -0.000096365 12 1 0.000049896 -0.000001602 0.000035532 13 1 0.000002526 -0.000025422 0.000011630 14 1 0.000008271 0.000025989 0.000011628 15 8 0.000203099 -0.000023169 -0.000231575 16 1 0.000027464 -0.000002464 0.000028114 17 1 -0.000003621 -0.000010569 -0.000012163 18 1 0.000023166 0.000002047 0.000004725 19 6 -0.000032386 0.000032119 -0.000048402 20 1 -0.000012283 -0.000006892 0.000021745 21 1 0.000004941 0.000026957 0.000032452 22 1 0.000000831 -0.000013005 0.000000650 23 1 -0.000003087 -0.000020584 -0.000000601 24 1 0.000019926 0.000007635 -0.000015985 25 1 0.000020549 0.000006801 0.000010411 26 1 -0.000000086 0.000003008 0.000004254 27 1 0.000020898 0.000002824 -0.000001706 28 6 0.000014228 0.000012189 -0.000036662 29 1 -0.000020762 -0.000011165 0.000013103 30 1 0.000005253 0.000015632 0.000007206 31 1 -0.000016721 -0.000016584 0.000006439 32 1 0.000021630 -0.000002173 -0.000015858 33 1 0.000000990 -0.000022739 0.000000532 34 1 0.000004004 0.000017882 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616974 RMS 0.000088593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349586 RMS 0.000043119 Search for a local minimum. Step number 11 out of a maximum of 165 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 6 7 8 9 10 11 DE= -2.79D-06 DEPred=-1.82D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 1.3637D+00 1.2604D-01 Trust test= 1.53D+00 RLast= 4.20D-02 DXMaxT set to 8.11D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00170 0.00307 0.00487 0.00580 Eigenvalues --- 0.00614 0.00640 0.01217 0.01264 0.01550 Eigenvalues --- 0.01867 0.02629 0.02722 0.02756 0.02787 Eigenvalues --- 0.02811 0.02816 0.02825 0.02871 0.03980 Eigenvalues --- 0.04139 0.05413 0.05467 0.06787 0.06837 Eigenvalues --- 0.06973 0.07176 0.07199 0.07203 0.07263 Eigenvalues --- 0.07377 0.09147 0.09379 0.12806 0.12910 Eigenvalues --- 0.15168 0.15974 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16022 Eigenvalues --- 0.16055 0.16064 0.16099 0.16109 0.16217 Eigenvalues --- 0.16626 0.21275 0.21854 0.22021 0.22070 Eigenvalues --- 0.22373 0.23026 0.24798 0.24984 0.25087 Eigenvalues --- 0.25146 0.26038 0.27287 0.28529 0.30257 Eigenvalues --- 0.30763 0.31204 0.31276 0.31460 0.31519 Eigenvalues --- 0.32019 0.32044 0.32121 0.32128 0.32154 Eigenvalues --- 0.32173 0.32191 0.32209 0.32226 0.32232 Eigenvalues --- 0.32254 0.32279 0.32328 0.32500 0.32959 Eigenvalues --- 0.33185 0.33301 0.33387 0.34026 0.34541 Eigenvalues --- 0.41840 0.55955 0.56823 0.57698 0.60215 Eigenvalues --- 1.03413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.33631151D-06. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.16536 -0.67982 -0.98442 0.43820 0.06668 RFO-DIIS coefs: -0.00763 0.02899 -0.02736 0.00000 Iteration 1 RMS(Cart)= 0.00700869 RMS(Int)= 0.00003118 Iteration 2 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85517 -0.00001 0.00005 -0.00011 -0.00006 2.85510 R2 2.06826 0.00003 0.00009 -0.00001 0.00008 2.06834 R3 2.07718 0.00002 0.00014 -0.00008 0.00006 2.07724 R4 2.07714 0.00001 0.00017 -0.00012 0.00005 2.07720 R5 2.53643 0.00004 0.00008 0.00002 0.00010 2.53653 R6 2.85250 0.00001 -0.00024 0.00026 0.00002 2.85252 R7 2.84422 -0.00002 -0.00092 0.00069 -0.00022 2.84400 R8 2.06359 0.00002 0.00016 -0.00008 0.00009 2.06368 R9 2.93615 0.00004 0.00110 -0.00066 0.00043 2.93658 R10 2.07799 0.00002 0.00031 -0.00020 0.00011 2.07810 R11 2.06777 0.00000 0.00008 -0.00009 -0.00001 2.06776 R12 2.85785 -0.00002 -0.00030 0.00019 -0.00010 2.85774 R13 2.07734 0.00002 0.00002 0.00002 0.00004 2.07738 R14 2.07271 0.00002 0.00004 0.00001 0.00005 2.07276 R15 2.56138 -0.00002 -0.00040 0.00022 -0.00018 2.56120 R16 2.84744 0.00004 0.00028 -0.00010 0.00018 2.84761 R17 2.72907 0.00004 0.00181 -0.00122 0.00059 2.72966 R18 2.06099 0.00001 -0.00004 0.00005 0.00002 2.06101 R19 2.55539 -0.00006 -0.00070 0.00041 -0.00028 2.55510 R20 2.05578 -0.00001 -0.00016 0.00013 -0.00003 2.05575 R21 2.79681 0.00035 0.00264 -0.00124 0.00140 2.79821 R22 2.05827 0.00000 -0.00004 0.00002 -0.00002 2.05825 R23 2.87374 -0.00001 -0.00073 0.00055 -0.00019 2.87355 R24 2.31617 -0.00031 -0.00061 0.00015 -0.00045 2.31571 R25 2.06267 0.00004 0.00018 -0.00005 0.00013 2.06280 R26 2.07428 0.00002 0.00018 -0.00011 0.00007 2.07434 R27 2.07428 0.00002 0.00014 -0.00006 0.00008 2.07436 R28 2.06206 0.00002 0.00001 0.00009 0.00009 2.06215 R29 2.07460 0.00001 0.00020 -0.00008 0.00012 2.07472 R30 2.07598 0.00001 0.00001 -0.00007 -0.00006 2.07592 R31 2.06431 0.00001 0.00014 -0.00010 0.00005 2.06435 R32 2.07661 0.00001 0.00009 -0.00002 0.00007 2.07668 R33 2.07655 0.00002 0.00018 -0.00014 0.00003 2.07658 A1 1.95407 0.00001 0.00013 -0.00008 0.00005 1.95413 A2 1.93922 -0.00001 -0.00015 0.00010 -0.00005 1.93917 A3 1.93918 -0.00001 0.00017 -0.00015 0.00002 1.93920 A4 1.88593 -0.00001 -0.00006 0.00000 -0.00006 1.88588 A5 1.88544 -0.00001 -0.00003 -0.00005 -0.00008 1.88536 A6 1.85609 0.00001 -0.00007 0.00019 0.00012 1.85621 A7 2.10556 -0.00001 -0.00011 0.00003 -0.00008 2.10548 A8 1.99499 -0.00002 0.00020 -0.00025 -0.00005 1.99494 A9 2.18262 0.00004 -0.00009 0.00022 0.00013 2.18276 A10 2.24683 0.00005 0.00039 -0.00003 0.00037 2.24720 A11 2.04403 -0.00002 -0.00016 0.00002 -0.00013 2.04389 A12 1.99224 -0.00003 -0.00024 0.00001 -0.00024 1.99201 A13 1.95308 -0.00004 -0.00066 0.00033 -0.00032 1.95276 A14 1.90887 0.00001 0.00047 -0.00028 0.00019 1.90906 A15 1.94219 0.00002 0.00053 -0.00025 0.00028 1.94247 A16 1.88381 0.00001 -0.00023 0.00011 -0.00011 1.88370 A17 1.91535 0.00001 -0.00044 0.00033 -0.00011 1.91524 A18 1.85712 -0.00001 0.00036 -0.00027 0.00009 1.85721 A19 1.98547 0.00001 -0.00075 0.00074 -0.00000 1.98547 A20 1.88684 -0.00000 -0.00028 0.00006 -0.00022 1.88663 A21 1.89566 -0.00001 -0.00046 0.00041 -0.00005 1.89560 A22 1.91498 -0.00000 0.00081 -0.00070 0.00011 1.91509 A23 1.91410 -0.00000 0.00024 -0.00018 0.00006 1.91416 A24 1.86261 0.00000 0.00051 -0.00040 0.00011 1.86271 A25 2.09195 0.00001 -0.00037 0.00041 0.00004 2.09199 A26 2.02128 -0.00003 0.00014 -0.00008 0.00006 2.02135 A27 2.16994 0.00002 0.00022 -0.00033 -0.00011 2.16983 A28 2.21728 0.00006 0.00035 -0.00014 0.00021 2.21749 A29 2.04945 -0.00001 0.00097 -0.00067 0.00030 2.04975 A30 2.01645 -0.00005 -0.00132 0.00081 -0.00051 2.01594 A31 2.17279 -0.00004 -0.00071 0.00034 -0.00037 2.17242 A32 2.08501 0.00001 0.00004 -0.00005 -0.00001 2.08500 A33 2.02539 0.00003 0.00066 -0.00029 0.00038 2.02576 A34 2.11656 -0.00001 -0.00092 0.00067 -0.00026 2.11630 A35 2.10624 0.00005 0.00151 -0.00088 0.00063 2.10687 A36 2.06039 -0.00003 -0.00059 0.00021 -0.00038 2.06002 A37 2.03285 -0.00009 -0.00019 -0.00028 -0.00046 2.03238 A38 2.13511 0.00002 -0.00022 0.00019 -0.00003 2.13508 A39 2.11523 0.00007 0.00040 0.00009 0.00049 2.11573 A40 1.91584 0.00006 0.00057 -0.00009 0.00048 1.91632 A41 1.92904 -0.00001 -0.00014 0.00016 0.00002 1.92906 A42 1.92899 -0.00001 -0.00016 0.00008 -0.00008 1.92891 A43 1.91197 -0.00003 0.00006 -0.00024 -0.00018 1.91179 A44 1.91198 -0.00003 0.00006 -0.00033 -0.00027 1.91170 A45 1.86537 0.00001 -0.00042 0.00043 0.00001 1.86538 A46 1.98003 0.00001 -0.00012 -0.00008 -0.00020 1.97984 A47 1.93664 0.00002 0.00053 -0.00035 0.00019 1.93683 A48 1.92223 -0.00001 -0.00032 0.00045 0.00012 1.92235 A49 1.87919 -0.00002 -0.00025 -0.00014 -0.00039 1.87880 A50 1.88422 -0.00001 0.00004 -0.00006 -0.00002 1.88420 A51 1.85647 0.00001 0.00012 0.00020 0.00031 1.85678 A52 1.98117 0.00002 -0.00006 0.00013 0.00008 1.98125 A53 1.93074 -0.00001 -0.00019 0.00020 0.00001 1.93075 A54 1.92951 0.00001 0.00005 0.00002 0.00007 1.92958 A55 1.88056 -0.00001 0.00016 -0.00023 -0.00007 1.88049 A56 1.88137 -0.00002 -0.00001 -0.00017 -0.00018 1.88119 A57 1.85521 0.00001 0.00006 0.00002 0.00008 1.85529 D1 0.00492 -0.00000 -0.00195 -0.00006 -0.00201 0.00292 D2 -3.14090 -0.00000 -0.00233 0.00022 -0.00211 3.14017 D3 2.11544 -0.00001 -0.00204 -0.00004 -0.00208 2.11336 D4 -1.03039 -0.00001 -0.00242 0.00024 -0.00219 -1.03257 D5 -2.10494 -0.00000 -0.00212 0.00017 -0.00195 -2.10689 D6 1.03242 0.00000 -0.00250 0.00045 -0.00206 1.03036 D7 -3.13515 0.00000 -0.00004 0.00029 0.00025 -3.13490 D8 -0.00874 -0.00000 -0.00060 0.00067 0.00007 -0.00868 D9 0.01115 0.00000 0.00038 -0.00001 0.00037 0.01152 D10 3.13756 -0.00001 -0.00018 0.00037 0.00019 3.13775 D11 3.13528 -0.00001 -0.00755 0.00073 -0.00682 3.12846 D12 -1.03150 -0.00001 -0.00753 0.00067 -0.00686 -1.03836 D13 1.01874 -0.00000 -0.00754 0.00083 -0.00671 1.01203 D14 -0.01076 -0.00001 -0.00795 0.00101 -0.00694 -0.01770 D15 2.10564 -0.00001 -0.00793 0.00096 -0.00697 2.09867 D16 -2.12730 0.00000 -0.00794 0.00112 -0.00682 -2.13412 D17 2.03038 -0.00001 0.00209 -0.00078 0.00131 2.03169 D18 -2.16630 -0.00002 0.00171 -0.00062 0.00109 -2.16521 D19 -0.11954 -0.00000 0.00276 -0.00127 0.00149 -0.11805 D20 -1.09641 -0.00001 0.00264 -0.00116 0.00149 -1.09492 D21 0.99010 -0.00001 0.00226 -0.00099 0.00127 0.99137 D22 3.03686 0.00000 0.00331 -0.00165 0.00166 3.03853 D23 3.07504 -0.00000 -0.00179 -0.00054 -0.00233 3.07271 D24 -1.07658 -0.00000 -0.00146 -0.00090 -0.00235 -1.07893 D25 0.93818 -0.00001 -0.00125 -0.00112 -0.00237 0.93581 D26 0.97386 -0.00000 -0.00183 -0.00047 -0.00230 0.97156 D27 3.10543 0.00000 -0.00149 -0.00083 -0.00232 3.10311 D28 -1.16300 -0.00000 -0.00129 -0.00105 -0.00234 -1.16534 D29 -1.04313 -0.00000 -0.00189 -0.00039 -0.00229 -1.04541 D30 1.08844 -0.00000 -0.00156 -0.00075 -0.00231 1.08613 D31 3.10319 -0.00001 -0.00136 -0.00097 -0.00232 3.10087 D32 -1.87314 -0.00001 -0.00487 -0.00215 -0.00702 -1.88016 D33 1.26338 -0.00002 -0.00584 -0.00181 -0.00765 1.25572 D34 2.29411 -0.00002 -0.00458 -0.00224 -0.00682 2.28729 D35 -0.85257 -0.00002 -0.00555 -0.00190 -0.00745 -0.86002 D36 0.25354 -0.00001 -0.00581 -0.00124 -0.00705 0.24649 D37 -2.89313 -0.00002 -0.00678 -0.00090 -0.00768 -2.90081 D38 3.12375 -0.00000 -0.00175 0.00123 -0.00052 3.12323 D39 -0.01841 0.00001 -0.00051 0.00075 0.00024 -0.01817 D40 -0.01230 0.00000 -0.00070 0.00086 0.00017 -0.01214 D41 3.12872 0.00001 0.00055 0.00037 0.00092 3.12965 D42 3.11984 -0.00001 -0.01236 -0.00061 -0.01296 3.10688 D43 -1.04517 -0.00002 -0.01236 -0.00111 -0.01347 -1.05864 D44 1.00574 -0.00000 -0.01210 -0.00080 -0.01289 0.99284 D45 -0.02709 -0.00001 -0.01338 -0.00025 -0.01362 -0.04071 D46 2.09108 -0.00002 -0.01338 -0.00075 -0.01413 2.07695 D47 -2.14119 -0.00000 -0.01311 -0.00044 -0.01355 -2.15475 D48 -3.13922 0.00002 0.00262 -0.00038 0.00224 -3.13698 D49 0.00141 0.00002 0.00201 -0.00004 0.00197 0.00337 D50 0.00293 0.00001 0.00139 0.00010 0.00149 0.00442 D51 -3.13963 0.00001 0.00078 0.00044 0.00122 -3.13841 D52 3.14147 0.00000 -0.00040 0.00027 -0.00013 3.14134 D53 0.00007 -0.00000 -0.00029 0.00024 -0.00005 0.00002 D54 0.00081 0.00000 0.00020 -0.00006 0.00013 0.00095 D55 -3.14059 0.00000 0.00030 -0.00009 0.00021 -3.14038 D56 3.13995 0.00000 0.00052 -0.00001 0.00051 3.14046 D57 -0.00147 -0.00000 0.00022 -0.00009 0.00012 -0.00135 D58 -0.00183 0.00000 0.00041 0.00002 0.00044 -0.00140 D59 3.13993 0.00000 0.00011 -0.00006 0.00005 3.13998 D60 -3.14123 -0.00000 0.00066 -0.00029 0.00037 -3.14086 D61 -1.03033 -0.00000 0.00102 -0.00055 0.00048 -1.02986 D62 1.03109 0.00000 0.00032 0.00013 0.00045 1.03154 D63 0.00019 -0.00000 0.00095 -0.00020 0.00075 0.00095 D64 2.11109 -0.00000 0.00131 -0.00046 0.00086 2.11194 D65 -2.11068 0.00000 0.00061 0.00022 0.00084 -2.10984 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.033585 0.001800 NO RMS Displacement 0.007007 0.001200 NO Predicted change in Energy=-8.378374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083719 -0.000471 -0.110388 2 6 0 -0.182777 0.067241 1.395695 3 6 0 0.897725 -0.147519 2.162564 4 6 0 1.005488 -0.133582 3.663617 5 6 0 1.399046 -1.526508 4.229041 6 6 0 1.611562 -1.538425 5.726240 7 6 0 2.865335 -1.648796 6.229023 8 6 0 3.246982 -1.655176 7.622155 9 6 0 4.519364 -1.763464 8.066565 10 6 0 4.830261 -1.761856 9.514308 11 6 0 6.297535 -1.891107 9.892036 12 1 0 6.402085 -1.878614 10.978531 13 1 0 6.716825 -2.824048 9.493599 14 1 0 6.880531 -1.068627 9.457753 15 8 0 3.960116 -1.662067 10.371366 16 1 0 5.347737 -1.854473 7.365259 17 1 0 2.479097 -1.567229 8.387691 18 1 0 3.685902 -1.743697 5.516872 19 6 0 0.366948 -1.414642 6.566678 20 1 0 0.561151 -1.462101 7.639452 21 1 0 -0.151662 -0.468451 6.363859 22 1 0 -0.340827 -2.216137 6.314842 23 1 0 0.606902 -2.240045 3.961018 24 1 0 2.312180 -1.864119 3.723768 25 1 0 1.779611 0.586034 3.967248 26 1 0 0.072467 0.202664 4.125905 27 1 0 1.833942 -0.378105 1.649824 28 6 0 -1.562702 0.393244 1.913464 29 1 0 -1.622671 0.426128 3.003728 30 1 0 -1.900145 1.366242 1.529976 31 1 0 -2.292731 -0.347839 1.559363 32 1 0 0.931560 -0.237404 -0.443616 33 1 0 -0.762619 -0.762948 -0.517847 34 1 0 -0.378478 0.953641 -0.569779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510856 0.000000 3 C 2.480155 1.342273 0.000000 4 C 3.930293 2.568224 1.504980 0.000000 5 C 4.833014 3.615252 2.534414 1.553973 0.000000 6 C 6.269411 4.954941 3.891525 2.568137 1.512253 7 C 7.183455 5.966308 4.760400 3.512295 2.482919 8 C 8.580434 7.314286 6.131816 4.796829 3.865831 9 C 9.547726 8.364336 7.112297 5.864281 4.951679 10 C 10.949176 9.715350 8.492294 7.177100 6.305766 11 C 12.014299 10.863580 9.588679 8.359896 7.496508 12 H 12.982958 11.788872 10.536410 9.256153 8.408923 13 H 12.101924 11.024524 9.734978 8.593409 7.594601 14 H 11.882385 10.778557 9.479567 8.304364 7.589187 15 O 11.356966 10.035773 8.891373 7.487322 6.656246 16 H 9.424614 8.361535 7.055801 5.959761 5.053275 17 H 9.013329 7.658007 6.577881 5.152062 4.296806 18 H 6.993921 5.935510 4.644684 3.634782 2.633513 19 C 6.840043 5.407147 4.613408 3.236759 2.557789 20 H 7.912790 6.471230 5.642491 4.215408 3.512423 21 H 6.491494 4.997057 4.342244 2.956762 2.842820 22 H 6.801387 5.425569 4.801520 3.630233 2.802376 23 H 4.697765 3.539498 2.774469 2.164372 1.099301 24 H 4.890222 3.921083 2.717490 2.169290 1.096858 25 H 4.521405 3.276125 2.138389 1.099684 2.162451 26 H 4.244036 2.745457 2.158329 1.094212 2.181853 27 H 2.630281 2.080882 1.092050 2.191229 2.856628 28 C 2.537397 1.509488 2.531438 3.152170 4.221290 29 H 3.499726 2.188119 2.718276 2.766938 3.800651 30 H 2.803231 2.157495 3.243412 3.904433 5.151467 31 H 2.790783 2.156614 3.253151 3.918168 4.705917 32 H 1.094518 2.172009 2.607950 4.109210 4.869708 33 H 1.099227 2.164965 3.212491 4.583333 5.271505 34 H 1.099205 2.164969 3.210444 4.584654 5.686774 6 7 8 9 10 6 C 0.000000 7 C 1.355330 0.000000 8 C 2.506536 1.444476 0.000000 9 C 3.739395 2.474979 1.352102 0.000000 10 C 4.975883 3.829728 2.469493 1.480751 0.000000 11 C 6.279855 5.025572 3.809711 2.551574 1.520617 12 H 7.116979 5.926149 4.611925 3.469502 2.151327 13 H 6.473758 5.183884 4.111980 2.826677 2.165134 14 H 6.473557 5.184891 4.112923 2.827245 2.165033 15 O 5.206552 4.284592 2.840206 2.373847 1.225422 16 H 4.092099 2.737820 2.125767 1.089180 2.212413 17 H 2.799423 2.194466 1.087855 2.074686 2.614406 18 H 2.094960 1.090640 2.152371 2.682532 4.158051 19 C 1.506891 2.531951 3.076765 4.428758 5.360061 20 H 2.183934 2.708030 2.692817 3.992579 4.672284 21 H 2.158787 3.242478 3.813451 5.137582 6.034715 22 H 2.148852 3.257102 3.859549 5.186029 6.097796 23 H 2.148865 3.254833 4.551485 5.691221 6.993173 24 H 2.146354 2.574616 4.014341 4.872543 6.315184 25 H 2.763262 3.359894 4.531506 5.461756 6.751958 26 H 2.821573 3.956149 5.074729 6.258542 7.451901 27 H 4.244168 4.862869 6.268678 7.092621 8.528940 28 C 5.323961 6.511642 7.740687 8.916477 10.163034 29 H 4.661738 5.903391 7.026750 8.255375 9.424185 30 H 6.194983 7.340388 8.528571 9.681536 10.901052 31 H 5.832998 7.078408 8.315949 9.526401 10.771148 32 H 6.342096 7.089120 8.510459 9.360789 10.802041 33 H 6.725082 7.711487 9.117708 10.128795 11.529192 34 H 7.057656 7.969863 9.330470 10.293588 11.670206 11 12 13 14 15 11 C 0.000000 12 H 1.091585 0.000000 13 H 1.097696 1.788275 0.000000 14 H 1.097706 1.788226 1.763403 0.000000 15 O 2.397029 2.525620 3.117711 3.116999 0.000000 16 H 2.699640 3.764035 2.710039 2.710266 3.316503 17 H 4.116846 4.711607 4.556421 4.557001 2.477373 18 H 5.097491 6.101276 5.115468 5.117804 4.862917 19 C 6.815929 7.490166 7.132618 7.134760 5.239058 20 H 6.177724 6.740878 6.571536 6.587533 4.365352 21 H 7.487598 8.138511 7.906974 7.706110 5.864431 22 H 7.547835 8.205533 7.764310 7.958811 5.938054 23 H 8.226909 9.108252 8.263273 8.422870 7.257456 24 H 7.343794 8.328212 7.322111 7.374362 6.851793 25 H 7.851813 8.752133 8.157530 7.674825 7.128905 26 H 8.739771 9.557942 9.062043 8.740395 7.589256 27 H 9.494572 10.494962 9.557719 9.322480 9.068322 28 C 11.430625 12.279031 11.677328 11.416722 10.308342 29 H 10.749326 11.545822 11.055734 10.779293 9.476822 30 H 12.154683 12.989661 12.459133 12.078017 11.031024 31 H 12.066805 12.909835 12.257889 12.126535 10.884700 32 H 11.762403 12.770499 11.785935 11.580946 11.321027 33 H 12.628704 13.592071 12.665673 12.570751 11.903260 34 H 12.732294 13.687993 12.879668 12.543292 12.057113 16 17 18 19 20 16 H 0.000000 17 H 3.058917 0.000000 18 H 2.488072 3.119154 0.000000 19 C 5.063540 2.792946 3.496544 0.000000 20 H 4.810461 2.061414 3.787968 1.091243 0.000000 21 H 5.759102 3.496299 4.131650 1.097893 1.767083 22 H 5.796028 3.559460 4.132130 1.098527 1.771081 23 H 5.849191 4.853167 3.485295 2.743780 3.760075 24 H 4.740797 4.676343 2.262042 3.473916 4.308167 25 H 5.498552 4.966502 3.385694 3.571464 4.377737 26 H 6.523319 5.204537 4.333592 2.942748 3.918580 27 H 6.869688 6.872343 4.499851 5.234685 6.218576 28 C 9.084518 7.880051 6.715572 5.352046 6.382789 29 H 8.532917 7.055850 6.261387 4.476787 5.461174 30 H 9.846590 8.649351 7.534652 6.183962 7.168208 31 H 9.713657 8.419224 7.304406 5.769330 6.808356 32 H 9.115704 9.063956 6.736671 7.130841 8.183708 33 H 10.033506 9.511267 7.561021 7.203549 8.293534 34 H 10.180367 9.734310 7.800137 7.556020 8.608728 21 22 23 24 25 21 H 0.000000 22 H 1.758577 0.000000 23 H 3.080196 2.537567 0.000000 24 H 3.871496 3.725054 1.762266 0.000000 25 H 3.253536 4.226064 3.059739 2.519158 0.000000 26 H 2.347140 3.288290 2.505920 3.074023 1.756839 27 H 5.115946 5.465379 3.211552 2.595803 2.510571 28 C 4.747585 5.260606 3.979179 4.836072 3.927627 29 H 3.775528 4.425851 3.604979 4.609418 3.539698 30 H 5.457995 6.177366 5.020016 5.743835 4.482145 31 H 5.261360 5.469465 4.213818 5.309328 4.822240 32 H 6.896990 7.156194 4.849410 4.681816 4.566504 33 H 6.915047 6.998236 4.910971 5.353341 5.329049 34 H 7.081605 7.579375 5.630162 5.797755 5.037569 26 27 28 29 30 26 H 0.000000 27 H 3.093713 0.000000 28 C 2.757715 3.493089 0.000000 29 H 2.045168 3.798423 1.092407 0.000000 30 H 3.461786 4.123167 1.098934 1.769958 0.000000 31 H 3.533321 4.127775 1.098879 1.770367 1.758710 32 H 4.670356 2.283984 3.489253 4.341492 3.805956 33 H 4.816037 3.404266 2.808592 3.815113 3.165596 34 H 4.776690 3.405141 2.807655 3.820503 2.625773 31 32 33 34 31 H 0.000000 32 H 3.797391 0.000000 33 H 2.613113 1.775373 0.000000 34 H 3.145070 1.775022 1.759813 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.908870 -1.228631 0.107888 2 6 0 -4.730029 -0.336121 -0.202670 3 6 0 -3.482128 -0.830402 -0.213834 4 6 0 -2.187463 -0.113953 -0.488624 5 6 0 -1.249566 -0.116831 0.750398 6 6 0 0.102425 0.509717 0.492586 7 6 0 1.204602 -0.274508 0.408222 8 6 0 2.559435 0.153418 0.147804 9 6 0 3.622884 -0.677929 0.069577 10 6 0 4.983745 -0.161139 -0.201729 11 6 0 6.099585 -1.192240 -0.265037 12 1 0 7.050345 -0.696076 -0.468593 13 1 0 6.168474 -1.743462 0.681718 14 1 0 5.896014 -1.931747 -1.050305 15 8 0 5.210741 1.031507 -0.368244 16 1 0 3.500715 -1.751736 0.204956 17 1 0 2.767377 1.210855 -0.000573 18 1 0 1.070057 -1.347501 0.549917 19 6 0 0.112241 2.008592 0.337677 20 1 0 1.110560 2.422877 0.187545 21 1 0 -0.508605 2.319830 -0.512647 22 1 0 -0.321230 2.483782 1.228216 23 1 0 -1.757757 0.419199 1.564570 24 1 0 -1.118428 -1.152255 1.087736 25 1 0 -1.660571 -0.615748 -1.313180 26 1 0 -2.364419 0.915130 -0.815692 27 1 0 -3.365004 -1.891187 0.017658 28 6 0 -5.096653 1.099632 -0.490341 29 1 0 -4.234014 1.736116 -0.700327 30 1 0 -5.775540 1.160517 -1.352351 31 1 0 -5.637780 1.537494 0.359950 32 1 0 -5.600253 -2.259365 0.308667 33 1 0 -6.462892 -0.862186 0.983718 34 1 0 -6.624236 -1.244218 -0.726534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2483333 0.1650489 0.1573900 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.4474083161 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000593 -0.000006 -0.000048 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620536585 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0099 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 -0.000006685 0.000012470 -0.000007034 2 6 0.000017274 -0.000033469 0.000018802 3 6 -0.000007882 0.000005636 -0.000041456 4 6 -0.000004370 -0.000070008 0.000051711 5 6 -0.000015676 0.000099901 -0.000004240 6 6 0.000001243 -0.000031390 -0.000046852 7 6 0.000046766 -0.000014326 0.000156692 8 6 -0.000037289 -0.000004644 -0.000143249 9 6 0.000023634 -0.000010494 0.000014947 10 6 -0.000075138 0.000043281 0.000075614 11 6 0.000032747 -0.000014983 -0.000027661 12 1 0.000009902 -0.000000792 0.000000420 13 1 -0.000007429 -0.000001080 0.000009500 14 1 -0.000011299 0.000002402 0.000006982 15 8 0.000042158 -0.000018894 -0.000052794 16 1 -0.000003479 0.000001645 -0.000004359 17 1 0.000001545 -0.000004111 0.000007046 18 1 -0.000008515 0.000008907 -0.000015188 19 6 -0.000011661 0.000020870 -0.000006676 20 1 -0.000001921 -0.000003965 0.000000317 21 1 0.000008624 0.000001042 0.000009140 22 1 -0.000000769 0.000004676 0.000002906 23 1 0.000001339 -0.000029147 0.000008537 24 1 0.000001464 -0.000000702 0.000001995 25 1 -0.000000699 0.000000165 -0.000014234 26 1 -0.000008952 0.000015159 -0.000016154 27 1 -0.000001096 0.000018525 0.000002257 28 6 -0.000000068 0.000005996 -0.000005605 29 1 0.000004344 0.000002999 0.000012424 30 1 -0.000000283 -0.000002918 -0.000000704 31 1 0.000008158 -0.000003343 0.000006005 32 1 -0.000001957 0.000001194 -0.000001814 33 1 0.000004247 0.000001719 0.000003461 34 1 0.000001726 -0.000002322 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156692 RMS 0.000031163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115079 RMS 0.000016915 Search for a local minimum. Step number 12 out of a maximum of 165 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 6 7 8 9 10 11 12 DE= -1.99D-06 DEPred=-8.38D-07 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 1.3637D+00 1.2708D-01 Trust test= 2.37D+00 RLast= 4.24D-02 DXMaxT set to 8.11D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00155 0.00300 0.00486 0.00517 Eigenvalues --- 0.00614 0.00644 0.01221 0.01263 0.01552 Eigenvalues --- 0.01853 0.02630 0.02722 0.02750 0.02807 Eigenvalues --- 0.02812 0.02821 0.02839 0.02872 0.03989 Eigenvalues --- 0.04147 0.05428 0.05466 0.06797 0.06835 Eigenvalues --- 0.06973 0.07176 0.07196 0.07221 0.07262 Eigenvalues --- 0.07340 0.09285 0.09505 0.12806 0.12930 Eigenvalues --- 0.15173 0.15973 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16020 Eigenvalues --- 0.16050 0.16082 0.16110 0.16144 0.16217 Eigenvalues --- 0.16381 0.20952 0.21907 0.22053 0.22118 Eigenvalues --- 0.22856 0.23047 0.24415 0.24981 0.25026 Eigenvalues --- 0.25185 0.25845 0.27426 0.29304 0.30485 Eigenvalues --- 0.30870 0.31208 0.31266 0.31533 0.31656 Eigenvalues --- 0.32029 0.32046 0.32125 0.32139 0.32165 Eigenvalues --- 0.32189 0.32196 0.32208 0.32225 0.32235 Eigenvalues --- 0.32244 0.32282 0.32345 0.32520 0.33110 Eigenvalues --- 0.33205 0.33298 0.33425 0.34119 0.34780 Eigenvalues --- 0.40425 0.56066 0.56426 0.58647 0.60166 Eigenvalues --- 0.99142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.66983446D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21905 0.12928 0.04084 -0.64448 0.20053 RFO-DIIS coefs: 0.05478 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00404734 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85510 0.00001 -0.00001 0.00002 0.00001 2.85511 R2 2.06834 -0.00000 0.00005 -0.00004 0.00001 2.06835 R3 2.07724 -0.00000 0.00007 -0.00006 0.00001 2.07725 R4 2.07720 -0.00000 0.00008 -0.00006 0.00002 2.07722 R5 2.53653 -0.00004 0.00009 -0.00012 -0.00002 2.53650 R6 2.85252 -0.00001 -0.00008 0.00004 -0.00004 2.85248 R7 2.84400 0.00001 -0.00045 0.00036 -0.00009 2.84391 R8 2.06368 -0.00001 0.00007 -0.00007 0.00001 2.06368 R9 2.93658 -0.00005 0.00063 -0.00053 0.00010 2.93669 R10 2.07810 -0.00000 0.00013 -0.00010 0.00003 2.07813 R11 2.06776 0.00001 0.00001 0.00002 0.00003 2.06779 R12 2.85774 -0.00001 -0.00019 0.00012 -0.00008 2.85767 R13 2.07738 0.00002 0.00000 0.00002 0.00003 2.07740 R14 2.07276 0.00000 0.00002 -0.00002 -0.00000 2.07276 R15 2.56120 0.00002 -0.00019 0.00016 -0.00004 2.56116 R16 2.84761 0.00001 0.00020 -0.00013 0.00007 2.84768 R17 2.72966 -0.00012 0.00100 -0.00080 0.00019 2.72986 R18 2.06101 0.00000 -0.00002 0.00001 -0.00001 2.06100 R19 2.55510 0.00002 -0.00041 0.00032 -0.00009 2.55502 R20 2.05575 0.00000 -0.00011 0.00009 -0.00002 2.05573 R21 2.79821 0.00001 0.00154 -0.00118 0.00036 2.79857 R22 2.05825 -0.00000 -0.00003 0.00002 -0.00001 2.05825 R23 2.87355 0.00002 -0.00040 0.00032 -0.00008 2.87347 R24 2.31571 -0.00007 -0.00038 0.00027 -0.00010 2.31561 R25 2.06280 0.00000 0.00009 -0.00007 0.00003 2.06282 R26 2.07434 -0.00001 0.00009 -0.00008 0.00001 2.07436 R27 2.07436 -0.00001 0.00007 -0.00006 0.00001 2.07437 R28 2.06215 0.00000 -0.00002 0.00003 0.00000 2.06216 R29 2.07472 -0.00000 0.00010 -0.00003 0.00007 2.07479 R30 2.07592 -0.00000 -0.00000 -0.00005 -0.00005 2.07586 R31 2.06435 0.00001 0.00004 -0.00000 0.00004 2.06439 R32 2.07668 -0.00000 0.00005 -0.00001 0.00003 2.07672 R33 2.07658 -0.00001 0.00009 -0.00010 -0.00001 2.07657 A1 1.95413 0.00000 0.00005 -0.00003 0.00002 1.95415 A2 1.93917 -0.00000 -0.00007 0.00002 -0.00005 1.93912 A3 1.93920 0.00000 0.00008 -0.00002 0.00006 1.93926 A4 1.88588 -0.00000 -0.00003 0.00003 -0.00001 1.88587 A5 1.88536 -0.00000 -0.00001 -0.00001 -0.00002 1.88534 A6 1.85621 0.00000 -0.00003 0.00002 -0.00001 1.85620 A7 2.10548 0.00003 -0.00010 0.00017 0.00006 2.10554 A8 1.99494 0.00001 0.00006 0.00002 0.00009 1.99503 A9 2.18276 -0.00004 0.00004 -0.00019 -0.00015 2.18260 A10 2.24720 -0.00004 0.00027 -0.00041 -0.00013 2.24706 A11 2.04389 0.00002 -0.00013 0.00017 0.00005 2.04394 A12 1.99201 0.00002 -0.00016 0.00024 0.00008 1.99209 A13 1.95276 -0.00000 -0.00032 0.00028 -0.00004 1.95272 A14 1.90906 -0.00001 0.00021 -0.00019 0.00002 1.90909 A15 1.94247 -0.00001 0.00034 -0.00035 -0.00001 1.94246 A16 1.88370 0.00001 -0.00015 0.00020 0.00004 1.88374 A17 1.91524 0.00001 -0.00024 0.00018 -0.00006 1.91518 A18 1.85721 0.00000 0.00018 -0.00013 0.00004 1.85725 A19 1.98547 0.00006 -0.00039 0.00038 -0.00001 1.98546 A20 1.88663 -0.00001 -0.00018 0.00009 -0.00009 1.88654 A21 1.89560 -0.00001 -0.00023 0.00025 0.00002 1.89563 A22 1.91509 -0.00003 0.00043 -0.00042 0.00000 1.91509 A23 1.91416 -0.00002 0.00013 -0.00010 0.00003 1.91419 A24 1.86271 0.00000 0.00027 -0.00023 0.00004 1.86275 A25 2.09199 0.00001 -0.00023 0.00020 -0.00003 2.09196 A26 2.02135 -0.00000 0.00003 0.00001 0.00004 2.02139 A27 2.16983 -0.00001 0.00019 -0.00021 -0.00002 2.16982 A28 2.21749 0.00001 0.00028 -0.00024 0.00004 2.21753 A29 2.04975 -0.00002 0.00049 -0.00039 0.00010 2.04986 A30 2.01594 0.00001 -0.00077 0.00063 -0.00014 2.01580 A31 2.17242 0.00001 -0.00039 0.00032 -0.00007 2.17235 A32 2.08500 -0.00000 0.00004 -0.00004 -0.00000 2.08500 A33 2.02576 -0.00001 0.00035 -0.00028 0.00008 2.02584 A34 2.11630 0.00001 -0.00053 0.00043 -0.00010 2.11620 A35 2.10687 -0.00001 0.00086 -0.00069 0.00017 2.10704 A36 2.06002 0.00000 -0.00034 0.00027 -0.00007 2.05995 A37 2.03238 -0.00004 -0.00018 0.00011 -0.00007 2.03231 A38 2.13508 0.00001 -0.00014 0.00012 -0.00002 2.13506 A39 2.11573 0.00003 0.00032 -0.00023 0.00009 2.11582 A40 1.91632 0.00001 0.00033 -0.00023 0.00010 1.91642 A41 1.92906 -0.00000 -0.00010 0.00009 -0.00001 1.92905 A42 1.92891 -0.00001 -0.00007 0.00001 -0.00006 1.92886 A43 1.91179 -0.00001 0.00001 -0.00001 -0.00000 1.91179 A44 1.91170 -0.00000 0.00002 -0.00003 -0.00001 1.91169 A45 1.86538 0.00001 -0.00021 0.00019 -0.00002 1.86536 A46 1.97984 -0.00000 -0.00003 -0.00006 -0.00009 1.97975 A47 1.93683 -0.00000 0.00029 -0.00026 0.00003 1.93686 A48 1.92235 0.00001 -0.00015 0.00023 0.00009 1.92244 A49 1.87880 -0.00000 -0.00016 0.00002 -0.00014 1.87866 A50 1.88420 -0.00000 -0.00001 0.00006 0.00005 1.88425 A51 1.85678 0.00000 0.00006 0.00001 0.00007 1.85685 A52 1.98125 -0.00001 0.00001 -0.00007 -0.00006 1.98119 A53 1.93075 0.00000 -0.00009 0.00009 -0.00001 1.93074 A54 1.92958 -0.00001 0.00005 -0.00004 0.00001 1.92959 A55 1.88049 0.00000 0.00008 -0.00006 0.00002 1.88051 A56 1.88119 0.00000 -0.00005 0.00007 0.00001 1.88121 A57 1.85529 0.00000 0.00001 0.00002 0.00003 1.85532 D1 0.00292 0.00000 -0.00130 0.00033 -0.00097 0.00195 D2 3.14017 -0.00000 -0.00138 0.00007 -0.00131 3.13886 D3 2.11336 -0.00000 -0.00136 0.00036 -0.00100 2.11236 D4 -1.03257 -0.00000 -0.00143 0.00009 -0.00134 -1.03391 D5 -2.10689 0.00000 -0.00139 0.00038 -0.00101 -2.10789 D6 1.03036 -0.00000 -0.00146 0.00011 -0.00134 1.02902 D7 -3.13490 -0.00000 0.00024 -0.00032 -0.00007 -3.13498 D8 -0.00868 -0.00000 -0.00035 0.00023 -0.00012 -0.00880 D9 0.01152 0.00000 0.00032 -0.00002 0.00030 0.01182 D10 3.13775 0.00000 -0.00027 0.00053 0.00025 3.13800 D11 3.12846 0.00000 -0.00446 0.00101 -0.00345 3.12501 D12 -1.03836 0.00000 -0.00442 0.00095 -0.00347 -1.04183 D13 1.01203 0.00001 -0.00443 0.00100 -0.00344 1.00860 D14 -0.01770 0.00000 -0.00453 0.00073 -0.00380 -0.02151 D15 2.09867 0.00000 -0.00449 0.00067 -0.00383 2.09484 D16 -2.13412 0.00001 -0.00451 0.00072 -0.00379 -2.13791 D17 2.03169 -0.00001 -0.00092 -0.00012 -0.00105 2.03064 D18 -2.16521 -0.00000 -0.00118 0.00018 -0.00100 -2.16621 D19 -0.11805 -0.00002 -0.00063 -0.00031 -0.00094 -0.11899 D20 -1.09492 -0.00001 -0.00034 -0.00066 -0.00100 -1.09592 D21 0.99137 -0.00000 -0.00060 -0.00035 -0.00095 0.99042 D22 3.03853 -0.00002 -0.00005 -0.00084 -0.00089 3.03764 D23 3.07271 0.00000 -0.00118 0.00050 -0.00068 3.07202 D24 -1.07893 -0.00000 -0.00102 0.00027 -0.00075 -1.07968 D25 0.93581 -0.00000 -0.00091 0.00018 -0.00073 0.93507 D26 0.97156 0.00001 -0.00114 0.00042 -0.00072 0.97085 D27 3.10311 0.00000 -0.00098 0.00020 -0.00078 3.10233 D28 -1.16534 0.00000 -0.00087 0.00010 -0.00077 -1.16611 D29 -1.04541 -0.00001 -0.00114 0.00038 -0.00076 -1.04617 D30 1.08613 -0.00001 -0.00098 0.00015 -0.00083 1.08531 D31 3.10087 -0.00001 -0.00087 0.00005 -0.00082 3.10006 D32 -1.88016 -0.00002 -0.00288 -0.00063 -0.00350 -1.88366 D33 1.25572 -0.00002 -0.00334 -0.00061 -0.00396 1.25177 D34 2.28729 -0.00003 -0.00269 -0.00069 -0.00339 2.28390 D35 -0.86002 -0.00003 -0.00316 -0.00068 -0.00384 -0.86386 D36 0.24649 -0.00000 -0.00335 -0.00011 -0.00345 0.24304 D37 -2.90081 -0.00000 -0.00382 -0.00009 -0.00391 -2.90472 D38 3.12323 0.00001 -0.00094 0.00078 -0.00016 3.12307 D39 -0.01817 0.00001 -0.00026 0.00035 0.00009 -0.01808 D40 -0.01214 0.00001 -0.00043 0.00076 0.00034 -0.01180 D41 3.12965 0.00001 0.00025 0.00033 0.00059 3.13023 D42 3.10688 -0.00000 -0.00663 -0.00027 -0.00690 3.09998 D43 -1.05864 -0.00001 -0.00665 -0.00047 -0.00712 -1.06576 D44 0.99284 -0.00000 -0.00649 -0.00048 -0.00696 0.98588 D45 -0.04071 -0.00000 -0.00712 -0.00025 -0.00737 -0.04808 D46 2.07695 -0.00001 -0.00714 -0.00046 -0.00759 2.06936 D47 -2.15475 -0.00000 -0.00698 -0.00046 -0.00744 -2.16218 D48 -3.13698 0.00000 0.00149 -0.00039 0.00110 -3.13588 D49 0.00337 0.00000 0.00118 -0.00021 0.00097 0.00435 D50 0.00442 0.00000 0.00082 0.00004 0.00085 0.00528 D51 -3.13841 0.00000 0.00051 0.00022 0.00073 -3.13768 D52 3.14134 0.00000 -0.00020 0.00015 -0.00006 3.14128 D53 0.00002 0.00000 -0.00015 0.00015 0.00000 0.00002 D54 0.00095 -0.00000 0.00010 -0.00003 0.00007 0.00101 D55 -3.14038 -0.00000 0.00015 -0.00002 0.00013 -3.14025 D56 3.14046 -0.00001 0.00037 -0.00025 0.00012 3.14058 D57 -0.00135 0.00000 0.00006 0.00023 0.00029 -0.00106 D58 -0.00140 -0.00001 0.00032 -0.00026 0.00006 -0.00133 D59 3.13998 0.00000 0.00001 0.00022 0.00023 3.14021 D60 -3.14086 0.00000 0.00007 0.00016 0.00024 -3.14062 D61 -1.02986 0.00000 0.00023 0.00005 0.00029 -1.02957 D62 1.03154 0.00001 -0.00013 0.00035 0.00022 1.03177 D63 0.00095 -0.00001 0.00039 -0.00031 0.00007 0.00102 D64 2.11194 -0.00001 0.00055 -0.00042 0.00013 2.11207 D65 -2.10984 -0.00000 0.00019 -0.00013 0.00006 -2.10978 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020737 0.001800 NO RMS Displacement 0.004047 0.001200 NO Predicted change in Energy=-3.416212D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083250 -0.000679 -0.110686 2 6 0 -0.183297 0.066022 1.395380 3 6 0 0.897371 -0.145914 2.162779 4 6 0 1.004030 -0.132230 3.663866 5 6 0 1.399786 -1.524662 4.229120 6 6 0 1.612170 -1.536472 5.726299 7 6 0 2.865695 -1.649006 6.229168 8 6 0 3.247367 -1.655457 7.622400 9 6 0 4.519646 -1.764755 8.066716 10 6 0 4.830560 -1.763070 9.514651 11 6 0 6.297716 -1.893352 9.892314 12 1 0 6.402420 -1.880964 10.978810 13 1 0 6.716343 -2.826562 9.493791 14 1 0 6.881226 -1.071252 9.457989 15 8 0 3.960483 -1.662611 10.371622 16 1 0 5.348003 -1.856607 7.365507 17 1 0 2.479577 -1.566589 8.387910 18 1 0 3.686194 -1.745585 5.517173 19 6 0 0.367794 -1.409481 6.566675 20 1 0 0.561135 -1.463830 7.639281 21 1 0 -0.144777 -0.458929 6.368753 22 1 0 -0.344814 -2.205164 6.310203 23 1 0 0.608726 -2.239352 3.960914 24 1 0 2.313479 -1.860768 3.723856 25 1 0 1.776569 0.588772 3.968297 26 1 0 0.070002 0.202043 4.125586 27 1 0 1.834564 -0.373628 1.650533 28 6 0 -1.564280 0.388162 1.912682 29 1 0 -1.625536 0.416940 3.003012 30 1 0 -1.902636 1.362112 1.532375 31 1 0 -2.292837 -0.352646 1.555007 32 1 0 0.933105 -0.233506 -0.443544 33 1 0 -0.758968 -0.765671 -0.518734 34 1 0 -0.381540 0.952436 -0.569892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510858 0.000000 3 C 2.480192 1.342260 0.000000 4 C 3.930232 2.568088 1.504934 0.000000 5 C 4.832788 3.614763 2.534390 1.554027 0.000000 6 C 6.269250 4.954649 3.891435 2.568143 1.512214 7 C 7.183802 5.966840 4.761208 3.513855 2.482849 8 C 8.580904 7.314965 6.132590 4.798205 3.865877 9 C 9.548221 8.365175 7.113227 5.865985 4.951597 10 C 10.949824 9.716321 8.493244 7.178694 6.305860 11 C 12.014947 10.864647 9.589733 8.361712 7.496493 12 H 12.983694 11.790019 10.537475 9.257920 8.409019 13 H 12.102316 11.025259 9.736018 8.595229 7.594569 14 H 11.883165 10.779914 9.480658 8.306326 7.588994 15 O 11.357490 10.036533 8.892026 7.488436 6.656314 16 H 9.425309 8.362667 7.057123 5.962024 5.053269 17 H 9.013673 7.658446 6.578295 5.152788 4.296887 18 H 6.994727 5.936670 4.646336 3.637535 2.633542 19 C 6.839248 5.405840 4.612088 3.234574 2.557819 20 H 7.913155 6.471547 5.642874 4.215832 3.512297 21 H 6.495914 5.001149 4.344453 2.956840 2.845960 22 H 6.793820 5.416628 4.794232 3.622090 2.799575 23 H 4.697703 3.538929 2.774723 2.164363 1.099315 24 H 4.889576 3.920231 2.717177 2.169355 1.096856 25 H 4.521558 3.276316 2.138376 1.099700 2.162544 26 H 4.243888 2.745303 2.158292 1.094227 2.181870 27 H 2.630398 2.080903 1.092053 2.191248 2.857100 28 C 2.537452 1.509466 2.531306 3.151772 4.220245 29 H 3.499738 2.188077 2.718061 2.766394 3.798123 30 H 2.804819 2.157485 3.242158 3.901925 5.148970 31 H 2.789388 2.156599 3.254159 3.919847 4.707438 32 H 1.094523 2.172030 2.608039 4.109270 4.870182 33 H 1.099232 2.164935 3.212175 4.582963 5.270523 34 H 1.099216 2.165023 3.210837 4.584868 5.686797 6 7 8 9 10 6 C 0.000000 7 C 1.355310 0.000000 8 C 2.506636 1.444579 0.000000 9 C 3.739396 2.474982 1.352056 0.000000 10 C 4.976041 3.829896 2.469553 1.480940 0.000000 11 C 6.279919 5.025645 3.809689 2.551642 1.520575 12 H 7.117165 5.926325 4.612017 3.469673 2.151373 13 H 6.473864 5.183811 4.111859 2.826562 2.165093 14 H 6.473399 5.184937 4.112860 2.827304 2.164960 15 O 5.206679 4.284702 2.840213 2.373960 1.225368 16 H 4.092181 2.737923 2.125824 1.089178 2.212536 17 H 2.799550 2.194550 1.087844 2.074684 2.614434 18 H 2.095003 1.090635 2.152364 2.682384 4.158089 19 C 1.506928 2.531954 3.076849 4.428794 5.360211 20 H 2.183907 2.708081 2.693111 3.992877 4.672745 21 H 2.158867 3.240170 3.809192 5.132747 6.029214 22 H 2.148925 3.259332 3.863651 5.190594 6.103149 23 H 2.148842 3.253827 4.550806 5.690180 6.992475 24 H 2.146341 2.574174 4.014093 4.872045 6.314946 25 H 2.763016 3.362347 4.533461 5.464485 6.754262 26 H 2.821878 3.958198 5.076776 6.261001 7.454300 27 H 4.244235 4.863509 6.269154 7.093117 8.529413 28 C 5.323319 6.512048 7.741395 8.917474 10.164236 29 H 4.659919 5.903166 7.027002 8.256159 9.425235 30 H 6.192305 7.339187 8.527405 9.680941 10.900431 31 H 5.835255 7.080874 8.318920 9.529235 10.774414 32 H 6.342382 7.089685 8.511005 9.361225 10.802563 33 H 6.724349 7.710554 9.117044 10.127778 11.528505 34 H 7.057731 7.971151 9.331865 10.295424 11.672102 11 12 13 14 15 11 C 0.000000 12 H 1.091600 0.000000 13 H 1.097702 1.788290 0.000000 14 H 1.097711 1.788234 1.763400 0.000000 15 O 2.397006 2.525750 3.117713 3.116917 0.000000 16 H 2.699640 3.764086 2.709753 2.710357 3.316560 17 H 4.116817 4.711718 4.556389 4.556856 2.477380 18 H 5.097425 6.101286 5.115057 5.117908 4.862900 19 C 6.816009 7.490390 7.133036 7.134346 5.239189 20 H 6.178107 6.741444 6.571364 6.588275 4.365864 21 H 7.481895 8.132687 7.902310 7.699547 5.858751 22 H 7.553274 8.211343 7.770540 7.963037 5.943489 23 H 8.225924 9.107480 8.261993 8.421790 7.257002 24 H 7.343369 8.327917 7.321893 7.373461 6.851618 25 H 7.854659 8.754734 8.160695 7.677885 7.130271 26 H 8.742439 9.560602 9.064431 8.743487 7.591161 27 H 9.495064 10.495433 9.558522 9.322652 9.068539 28 C 11.432008 12.280550 11.678029 11.418762 10.309332 29 H 10.750714 11.547372 11.056105 10.781764 9.477581 30 H 12.154521 12.989481 12.458568 12.078611 11.029841 31 H 12.069882 12.913222 12.260093 12.130002 10.888191 32 H 11.762827 12.770971 11.786450 11.581120 11.321447 33 H 12.627683 13.591279 12.664052 12.569843 11.902839 34 H 12.734548 13.690244 12.881711 12.545975 12.058539 16 17 18 19 20 16 H 0.000000 17 H 3.058968 0.000000 18 H 2.488026 3.119150 0.000000 19 C 5.063649 2.793064 3.496599 0.000000 20 H 4.810752 2.061899 3.787971 1.091246 0.000000 21 H 5.754794 3.491581 4.130013 1.097930 1.767025 22 H 5.800287 3.563963 4.133901 1.098499 1.771092 23 H 5.847948 4.852936 3.483756 2.745310 3.759532 24 H 4.740251 4.676273 2.261327 3.474330 4.307995 25 H 5.502368 4.967170 3.390413 3.567805 4.377965 26 H 6.526287 5.205912 4.336659 2.940171 3.919489 27 H 6.870547 6.872514 4.501300 5.233819 6.218944 28 C 9.085810 7.880508 6.716599 5.350148 6.382883 29 H 8.534086 7.055740 6.261948 4.473128 5.460203 30 H 9.846692 8.647511 7.534680 6.179058 7.165920 31 H 9.716288 8.422480 7.306699 5.771713 6.811628 32 H 9.116308 9.064396 6.737657 7.130615 8.184383 33 H 10.032273 9.510939 7.559886 7.203271 8.293570 34 H 10.182777 9.735179 7.802444 7.554518 8.609152 21 22 23 24 25 21 H 0.000000 22 H 1.758629 0.000000 23 H 3.087937 2.535659 0.000000 24 H 3.873455 3.724825 1.762301 0.000000 25 H 3.248297 4.217922 3.059771 2.519577 0.000000 26 H 2.348363 3.277082 2.505544 3.074047 1.756892 27 H 5.117291 5.460470 3.212704 2.596077 2.510300 28 C 4.752801 5.248869 3.977567 4.834775 3.927731 29 H 3.779948 4.410577 3.600749 4.606888 3.540568 30 H 5.458645 6.162784 5.017498 5.741530 4.479768 31 H 5.272344 5.462463 4.215106 5.310036 4.823931 32 H 6.900727 7.150777 4.850556 4.681948 4.566390 33 H 6.921618 6.991284 4.910150 5.351518 5.328876 34 H 7.084688 7.570172 5.629951 5.797717 5.038338 26 27 28 29 30 26 H 0.000000 27 H 3.093697 0.000000 28 C 2.757256 3.493020 0.000000 29 H 2.044799 3.798222 1.092429 0.000000 30 H 3.458584 4.122307 1.098952 1.770002 0.000000 31 H 3.535331 4.128559 1.098874 1.770388 1.758739 32 H 4.670289 2.284168 3.489299 4.341483 3.806794 33 H 4.815950 3.403796 2.809207 3.814736 3.168988 34 H 4.776452 3.405855 2.807215 3.820986 2.626993 31 32 33 34 31 H 0.000000 32 H 3.796722 0.000000 33 H 2.612230 1.775377 0.000000 34 H 3.141893 1.775025 1.759819 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.908811 -1.229610 0.106871 2 6 0 -4.730370 -0.335890 -0.201729 3 6 0 -3.482446 -0.829990 -0.216252 4 6 0 -2.188331 -0.112247 -0.489999 5 6 0 -1.249501 -0.118238 0.748372 6 6 0 0.102347 0.508738 0.491086 7 6 0 1.204914 -0.275049 0.408086 8 6 0 2.559833 0.153242 0.148140 9 6 0 3.623387 -0.677914 0.070117 10 6 0 4.984371 -0.160694 -0.200789 11 6 0 6.100348 -1.191587 -0.264073 12 1 0 7.051182 -0.695298 -0.467052 13 1 0 6.168894 -1.743215 0.682478 14 1 0 5.897130 -1.930786 -1.049729 15 8 0 5.211139 1.032012 -0.366785 16 1 0 3.501508 -1.751781 0.205257 17 1 0 2.767571 1.210726 -0.000108 18 1 0 1.070838 -1.348020 0.550358 19 6 0 0.111551 2.007479 0.334484 20 1 0 1.110544 2.422718 0.191629 21 1 0 -0.502876 2.316986 -0.521164 22 1 0 -0.329437 2.483251 1.220976 23 1 0 -1.757083 0.415974 1.564136 24 1 0 -1.118283 -1.154475 1.083169 25 1 0 -1.661851 -0.611462 -1.316403 26 1 0 -2.365979 0.917722 -0.813939 27 1 0 -3.364874 -1.891601 0.011213 28 6 0 -5.097297 1.100828 -0.484030 29 1 0 -4.234552 1.738757 -0.689259 30 1 0 -5.774222 1.164985 -1.347367 31 1 0 -5.640671 1.534658 0.366888 32 1 0 -5.600031 -2.261300 0.302452 33 1 0 -6.461179 -0.867012 0.985348 34 1 0 -6.625711 -1.241330 -0.726311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2504581 0.1650288 0.1573627 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.4474519073 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000402 0.000004 -0.000018 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620536970 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0099 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 -0.000011021 0.000011030 -0.000008192 2 6 0.000023536 -0.000013190 0.000009701 3 6 0.000003609 0.000001713 -0.000059883 4 6 -0.000003712 -0.000100874 0.000081643 5 6 -0.000015574 0.000144684 -0.000016232 6 6 -0.000008153 -0.000032600 -0.000044656 7 6 0.000078632 -0.000019860 0.000223739 8 6 -0.000076822 -0.000003918 -0.000226233 9 6 0.000064517 -0.000009212 0.000133564 10 6 -0.000069342 0.000013602 -0.000050377 11 6 0.000056584 -0.000010679 -0.000020854 12 1 0.000003983 0.000000155 -0.000008279 13 1 -0.000009608 0.000002407 0.000011465 14 1 -0.000009398 0.000000094 0.000009338 15 8 0.000004949 -0.000004616 -0.000014186 16 1 -0.000010311 0.000003735 -0.000011628 17 1 -0.000002857 -0.000000080 0.000013787 18 1 -0.000015730 0.000012519 -0.000023235 19 6 -0.000006684 0.000020174 -0.000007327 20 1 0.000003271 -0.000001522 0.000003283 21 1 0.000012990 -0.000008767 0.000005108 22 1 -0.000001086 0.000003184 0.000007499 23 1 0.000002764 -0.000029686 0.000010372 24 1 -0.000001397 -0.000006624 0.000004761 25 1 -0.000007823 -0.000005122 -0.000017597 26 1 0.000007220 0.000015040 -0.000021839 27 1 -0.000003685 0.000017484 0.000004728 28 6 -0.000017482 0.000004690 -0.000003924 29 1 -0.000000803 0.000008678 -0.000005025 30 1 -0.000005714 -0.000009654 -0.000002501 31 1 0.000010373 -0.000001923 0.000012644 32 1 -0.000004675 0.000000217 0.000002321 33 1 0.000004588 0.000005170 0.000001600 34 1 0.000004861 -0.000006247 0.000006418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226233 RMS 0.000044264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169395 RMS 0.000021590 Search for a local minimum. Step number 13 out of a maximum of 165 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 6 7 8 9 10 11 12 13 DE= -3.86D-07 DEPred=-3.42D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.23D-02 DXMaxT set to 8.11D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00142 0.00289 0.00424 0.00487 Eigenvalues --- 0.00615 0.00634 0.01222 0.01269 0.01553 Eigenvalues --- 0.01880 0.02631 0.02723 0.02753 0.02804 Eigenvalues --- 0.02812 0.02819 0.02839 0.02870 0.03989 Eigenvalues --- 0.04154 0.05407 0.05476 0.06803 0.06836 Eigenvalues --- 0.06974 0.07174 0.07196 0.07227 0.07264 Eigenvalues --- 0.07276 0.09280 0.09493 0.12805 0.12928 Eigenvalues --- 0.15591 0.15930 0.15982 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16023 Eigenvalues --- 0.16064 0.16099 0.16109 0.16154 0.16226 Eigenvalues --- 0.16287 0.20948 0.21927 0.21964 0.22253 Eigenvalues --- 0.22918 0.23251 0.24439 0.24986 0.25007 Eigenvalues --- 0.25304 0.25949 0.27453 0.29267 0.30421 Eigenvalues --- 0.30861 0.31215 0.31281 0.31576 0.31786 Eigenvalues --- 0.32026 0.32052 0.32124 0.32146 0.32158 Eigenvalues --- 0.32181 0.32192 0.32203 0.32224 0.32238 Eigenvalues --- 0.32248 0.32295 0.32378 0.32629 0.33077 Eigenvalues --- 0.33238 0.33300 0.33404 0.34080 0.35365 Eigenvalues --- 0.44830 0.55500 0.56488 0.57785 0.60262 Eigenvalues --- 0.98763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.82062640D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.93492 -0.38959 -1.06761 0.33523 0.18705 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00805813 RMS(Int)= 0.00001410 Iteration 2 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85511 -0.00000 -0.00005 0.00004 -0.00001 2.85510 R2 2.06835 -0.00000 0.00008 -0.00006 0.00002 2.06837 R3 2.07725 -0.00001 0.00004 -0.00004 -0.00001 2.07724 R4 2.07722 -0.00001 0.00003 -0.00004 -0.00001 2.07721 R5 2.53650 -0.00001 0.00003 -0.00005 -0.00002 2.53648 R6 2.85248 0.00001 0.00002 -0.00001 0.00002 2.85250 R7 2.84391 0.00004 -0.00005 0.00011 0.00007 2.84398 R8 2.06368 -0.00001 0.00005 -0.00006 -0.00001 2.06367 R9 2.93669 -0.00007 0.00017 -0.00033 -0.00016 2.93652 R10 2.07813 -0.00001 0.00003 -0.00003 0.00000 2.07813 R11 2.06779 -0.00001 0.00001 -0.00003 -0.00001 2.06778 R12 2.85767 0.00000 -0.00007 0.00001 -0.00005 2.85762 R13 2.07740 0.00001 0.00008 0.00001 0.00009 2.07750 R14 2.07276 -0.00000 0.00005 -0.00004 0.00001 2.07277 R15 2.56116 0.00003 -0.00010 0.00012 0.00002 2.56119 R16 2.84768 -0.00000 0.00015 -0.00006 0.00009 2.84777 R17 2.72986 -0.00017 0.00013 -0.00034 -0.00021 2.72965 R18 2.06100 0.00000 0.00004 -0.00003 0.00001 2.06102 R19 2.55502 0.00004 -0.00017 0.00017 -0.00000 2.55502 R20 2.05573 0.00001 0.00000 0.00001 0.00002 2.05575 R21 2.79857 -0.00008 0.00116 -0.00088 0.00029 2.79886 R22 2.05825 -0.00000 -0.00001 0.00001 -0.00000 2.05824 R23 2.87347 0.00004 -0.00003 0.00011 0.00008 2.87355 R24 2.31561 -0.00001 -0.00048 0.00030 -0.00018 2.31543 R25 2.06282 -0.00001 0.00013 -0.00009 0.00004 2.06286 R26 2.07436 -0.00001 0.00004 -0.00006 -0.00001 2.07434 R27 2.07437 -0.00001 0.00005 -0.00006 -0.00001 2.07436 R28 2.06216 0.00000 0.00010 -0.00007 0.00003 2.06219 R29 2.07479 -0.00001 0.00001 -0.00002 -0.00000 2.07478 R30 2.07586 -0.00000 0.00001 -0.00004 -0.00003 2.07583 R31 2.06439 -0.00000 0.00007 -0.00004 0.00003 2.06442 R32 2.07672 -0.00001 0.00003 -0.00004 -0.00000 2.07671 R33 2.07657 -0.00001 0.00004 -0.00004 -0.00001 2.07656 A1 1.95415 -0.00000 0.00005 -0.00003 0.00002 1.95416 A2 1.93912 0.00000 -0.00003 0.00002 -0.00002 1.93910 A3 1.93926 -0.00000 -0.00001 0.00002 0.00001 1.93927 A4 1.88587 -0.00000 -0.00008 0.00004 -0.00004 1.88583 A5 1.88534 0.00000 -0.00008 0.00005 -0.00003 1.88531 A6 1.85620 0.00000 0.00015 -0.00009 0.00006 1.85626 A7 2.10554 0.00001 0.00005 0.00002 0.00007 2.10561 A8 1.99503 -0.00001 -0.00003 0.00002 -0.00001 1.99502 A9 2.18260 0.00000 -0.00001 -0.00004 -0.00006 2.18254 A10 2.24706 -0.00001 0.00009 -0.00019 -0.00010 2.24696 A11 2.04394 0.00001 -0.00001 0.00007 0.00006 2.04400 A12 1.99209 0.00001 -0.00008 0.00012 0.00003 1.99212 A13 1.95272 0.00001 -0.00026 0.00019 -0.00007 1.95265 A14 1.90909 -0.00002 0.00002 -0.00017 -0.00015 1.90893 A15 1.94246 -0.00001 0.00005 -0.00017 -0.00012 1.94234 A16 1.88374 0.00001 0.00008 0.00011 0.00019 1.88393 A17 1.91518 0.00001 0.00004 0.00007 0.00012 1.91530 A18 1.85725 -0.00000 0.00009 -0.00003 0.00005 1.85730 A19 1.98546 0.00009 0.00034 0.00019 0.00053 1.98599 A20 1.88654 -0.00002 -0.00013 0.00004 -0.00009 1.88645 A21 1.89563 -0.00001 -0.00000 0.00012 0.00012 1.89574 A22 1.91509 -0.00004 -0.00013 -0.00019 -0.00032 1.91478 A23 1.91419 -0.00003 -0.00003 -0.00008 -0.00012 1.91407 A24 1.86275 0.00000 -0.00008 -0.00008 -0.00016 1.86259 A25 2.09196 0.00003 0.00015 -0.00005 0.00010 2.09207 A26 2.02139 0.00001 -0.00003 0.00007 0.00004 2.02143 A27 2.16982 -0.00004 -0.00013 -0.00002 -0.00014 2.16967 A28 2.21753 -0.00001 0.00025 -0.00017 0.00008 2.21762 A29 2.04986 -0.00002 0.00001 -0.00014 -0.00013 2.04973 A30 2.01580 0.00003 -0.00026 0.00031 0.00005 2.01584 A31 2.17235 0.00003 -0.00021 0.00023 0.00002 2.17237 A32 2.08500 -0.00001 -0.00001 0.00001 0.00000 2.08500 A33 2.02584 -0.00002 0.00022 -0.00024 -0.00002 2.02581 A34 2.11620 0.00002 -0.00012 0.00015 0.00003 2.11623 A35 2.10704 -0.00003 0.00043 -0.00040 0.00003 2.10707 A36 2.05995 0.00001 -0.00031 0.00025 -0.00006 2.05988 A37 2.03231 -0.00003 -0.00063 0.00031 -0.00032 2.03199 A38 2.13506 0.00001 0.00005 0.00001 0.00007 2.13513 A39 2.11582 0.00002 0.00057 -0.00032 0.00025 2.11606 A40 1.91642 0.00001 0.00053 -0.00032 0.00021 1.91663 A41 1.92905 -0.00000 -0.00006 -0.00001 -0.00007 1.92898 A42 1.92886 -0.00000 -0.00008 0.00004 -0.00004 1.92881 A43 1.91179 -0.00000 -0.00027 0.00015 -0.00012 1.91167 A44 1.91169 -0.00000 -0.00030 0.00017 -0.00013 1.91156 A45 1.86536 0.00001 0.00017 -0.00003 0.00015 1.86551 A46 1.97975 -0.00001 -0.00009 -0.00001 -0.00011 1.97964 A47 1.93686 -0.00001 0.00015 -0.00013 0.00001 1.93687 A48 1.92244 0.00001 0.00007 0.00009 0.00017 1.92261 A49 1.87866 0.00000 -0.00027 0.00009 -0.00018 1.87848 A50 1.88425 -0.00000 -0.00013 0.00010 -0.00004 1.88421 A51 1.85685 0.00000 0.00029 -0.00014 0.00015 1.85700 A52 1.98119 0.00000 0.00004 -0.00004 0.00000 1.98119 A53 1.93074 0.00001 0.00006 -0.00002 0.00003 1.93078 A54 1.92959 -0.00001 0.00002 -0.00004 -0.00001 1.92958 A55 1.88051 -0.00000 -0.00004 0.00003 -0.00000 1.88051 A56 1.88121 -0.00000 -0.00021 0.00013 -0.00008 1.88112 A57 1.85532 0.00000 0.00013 -0.00006 0.00006 1.85538 D1 0.00195 0.00000 -0.00092 0.00041 -0.00052 0.00143 D2 3.13886 0.00000 -0.00084 0.00034 -0.00050 3.13836 D3 2.11236 0.00000 -0.00101 0.00045 -0.00057 2.11180 D4 -1.03391 0.00000 -0.00093 0.00038 -0.00055 -1.03446 D5 -2.10789 0.00000 -0.00085 0.00035 -0.00050 -2.10839 D6 1.02902 0.00000 -0.00077 0.00029 -0.00048 1.02854 D7 -3.13498 0.00000 0.00033 -0.00017 0.00016 -3.13482 D8 -0.00880 0.00000 0.00000 -0.00006 -0.00006 -0.00886 D9 0.01182 0.00000 0.00023 -0.00010 0.00014 0.01196 D10 3.13800 0.00000 -0.00009 0.00002 -0.00008 3.13793 D11 3.12501 0.00001 -0.00138 0.00098 -0.00040 3.12461 D12 -1.04183 0.00001 -0.00136 0.00098 -0.00038 -1.04221 D13 1.00860 0.00001 -0.00115 0.00087 -0.00028 1.00831 D14 -0.02151 0.00001 -0.00129 0.00091 -0.00038 -0.02189 D15 2.09484 0.00001 -0.00127 0.00091 -0.00036 2.09448 D16 -2.13791 0.00001 -0.00107 0.00080 -0.00027 -2.13818 D17 2.03064 -0.00001 -0.00294 -0.00017 -0.00311 2.02753 D18 -2.16621 -0.00000 -0.00300 -0.00003 -0.00303 -2.16923 D19 -0.11899 -0.00002 -0.00285 -0.00028 -0.00313 -0.12212 D20 -1.09592 -0.00001 -0.00262 -0.00028 -0.00290 -1.09882 D21 0.99042 -0.00000 -0.00268 -0.00014 -0.00282 0.98760 D22 3.03764 -0.00002 -0.00253 -0.00039 -0.00291 3.03472 D23 3.07202 0.00000 -0.00211 0.00040 -0.00171 3.07031 D24 -1.07968 -0.00000 -0.00214 0.00031 -0.00183 -1.08151 D25 0.93507 -0.00001 -0.00230 0.00029 -0.00201 0.93306 D26 0.97085 0.00001 -0.00203 0.00043 -0.00160 0.96925 D27 3.10233 0.00000 -0.00206 0.00034 -0.00172 3.10061 D28 -1.16611 -0.00000 -0.00222 0.00032 -0.00189 -1.16800 D29 -1.04617 -0.00000 -0.00220 0.00037 -0.00183 -1.04800 D30 1.08531 -0.00001 -0.00223 0.00028 -0.00195 1.08336 D31 3.10006 -0.00001 -0.00239 0.00026 -0.00212 3.09793 D32 -1.88366 -0.00002 -0.00641 -0.00025 -0.00667 -1.89033 D33 1.25177 -0.00002 -0.00625 -0.00021 -0.00647 1.24530 D34 2.28390 -0.00003 -0.00639 -0.00029 -0.00668 2.27722 D35 -0.86386 -0.00003 -0.00623 -0.00025 -0.00648 -0.87034 D36 0.24304 0.00000 -0.00620 -0.00003 -0.00623 0.23680 D37 -2.90472 0.00001 -0.00604 0.00001 -0.00603 -2.91075 D38 3.12307 0.00002 0.00026 0.00047 0.00073 3.12380 D39 -0.01808 0.00001 0.00069 0.00014 0.00083 -0.01725 D40 -0.01180 0.00001 0.00008 0.00043 0.00051 -0.01129 D41 3.13023 0.00001 0.00051 0.00010 0.00061 3.13084 D42 3.09998 -0.00000 -0.00438 -0.00045 -0.00483 3.09515 D43 -1.06576 -0.00001 -0.00469 -0.00044 -0.00512 -1.07089 D44 0.98588 -0.00000 -0.00419 -0.00063 -0.00483 0.98105 D45 -0.04808 0.00000 -0.00421 -0.00041 -0.00462 -0.05270 D46 2.06936 -0.00000 -0.00452 -0.00040 -0.00491 2.06444 D47 -2.16218 0.00000 -0.00402 -0.00059 -0.00462 -2.16680 D48 -3.13588 -0.00001 0.00092 -0.00038 0.00055 -3.13533 D49 0.00435 -0.00000 0.00088 -0.00027 0.00061 0.00495 D50 0.00528 -0.00000 0.00050 -0.00005 0.00045 0.00573 D51 -3.13768 0.00000 0.00046 0.00005 0.00051 -3.13717 D52 3.14128 0.00000 -0.00001 0.00012 0.00011 3.14139 D53 0.00002 0.00000 -0.00001 0.00012 0.00011 0.00013 D54 0.00101 -0.00000 0.00003 0.00002 0.00005 0.00106 D55 -3.14025 -0.00000 0.00003 0.00002 0.00005 -3.14020 D56 3.14058 -0.00000 -0.00003 0.00013 0.00011 3.14069 D57 -0.00106 -0.00000 0.00012 -0.00020 -0.00008 -0.00114 D58 -0.00133 -0.00000 -0.00002 0.00013 0.00011 -0.00123 D59 3.14021 0.00000 0.00012 -0.00021 -0.00008 3.14013 D60 -3.14062 0.00000 -0.00011 -0.00021 -0.00032 -3.14094 D61 -1.02957 -0.00000 -0.00015 -0.00023 -0.00038 -1.02995 D62 1.03177 0.00000 -0.00003 -0.00024 -0.00027 1.03150 D63 0.00102 -0.00000 -0.00026 0.00013 -0.00013 0.00089 D64 2.11207 -0.00001 -0.00030 0.00010 -0.00019 2.11188 D65 -2.10978 0.00000 -0.00017 0.00009 -0.00008 -2.10986 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.031746 0.001800 NO RMS Displacement 0.008056 0.001200 NO Predicted change in Energy=-3.486278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081738 -0.001541 -0.111589 2 6 0 -0.184360 0.063790 1.394357 3 6 0 0.896611 -0.140971 2.163253 4 6 0 1.000783 -0.127347 3.664550 5 6 0 1.401071 -1.518358 4.229874 6 6 0 1.613557 -1.530169 5.727009 7 6 0 2.866704 -1.646682 6.229947 8 6 0 3.248343 -1.654588 7.623067 9 6 0 4.520331 -1.767312 8.067361 10 6 0 4.831297 -1.767059 9.515440 11 6 0 6.298294 -1.901114 9.892567 12 1 0 6.403640 -1.889216 10.979027 13 1 0 6.714337 -2.835342 9.493748 14 1 0 6.883672 -1.080365 9.458214 15 8 0 3.961623 -1.664699 10.372457 16 1 0 5.348487 -1.860960 7.366154 17 1 0 2.480782 -1.564063 8.388626 18 1 0 3.686872 -1.745571 5.517875 19 6 0 0.369667 -1.398851 6.567524 20 1 0 0.562494 -1.458147 7.639977 21 1 0 -0.137109 -0.444489 6.373063 22 1 0 -0.347627 -2.189352 6.308174 23 1 0 0.612249 -2.235604 3.961697 24 1 0 2.315738 -1.851719 3.724541 25 1 0 1.769958 0.596689 3.970302 26 1 0 0.064661 0.203133 4.124740 27 1 0 1.836131 -0.362014 1.652357 28 6 0 -1.568288 0.376092 1.909844 29 1 0 -1.631374 0.403570 3.000119 30 1 0 -1.912748 1.348003 1.529809 31 1 0 -2.291208 -0.369446 1.550574 32 1 0 0.936785 -0.226649 -0.443156 33 1 0 -0.751139 -0.771415 -0.520858 34 1 0 -0.386469 0.949513 -0.570832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510852 0.000000 3 C 2.480225 1.342246 0.000000 4 C 3.930256 2.568048 1.504969 0.000000 5 C 4.831952 3.613438 2.534284 1.553941 0.000000 6 C 6.268968 4.954299 3.891560 2.568489 1.512185 7 C 7.184350 5.968051 4.763028 3.517286 2.482910 8 C 8.581778 7.316632 6.134432 4.801442 3.865842 9 C 9.549462 8.367558 7.115815 5.870387 4.951573 10 C 10.951468 9.719095 8.495915 7.182924 6.305990 11 C 12.016503 10.867622 9.592632 8.366484 7.496359 12 H 12.985577 11.793297 10.540474 9.262646 8.409180 13 H 12.102874 11.027108 9.738672 8.599853 7.594315 14 H 11.885367 10.783875 9.483872 8.311628 7.588564 15 O 11.359141 10.039080 8.894216 7.491731 6.656514 16 H 9.426634 8.365370 7.060293 5.967396 5.053289 17 H 9.014524 7.659809 6.579518 5.154749 4.296869 18 H 6.995351 5.938318 4.649063 3.642600 2.633526 19 C 6.838625 5.404435 4.610589 3.231453 2.557867 20 H 7.913502 6.471619 5.642792 4.215109 3.512213 21 H 6.499998 5.004806 4.345480 2.954897 2.848237 22 H 6.787531 5.408225 4.787939 3.613699 2.797768 23 H 4.697266 3.537376 2.775382 2.164255 1.099363 24 H 4.887427 3.917833 2.716284 2.169369 1.096862 25 H 4.522001 3.277015 2.138295 1.099700 2.162609 26 H 4.243796 2.745253 2.158236 1.094220 2.181875 27 H 2.630526 2.080926 1.092049 2.191300 2.858321 28 C 2.537446 1.509476 2.531265 3.151599 4.217650 29 H 3.499745 2.188098 2.718011 2.766152 3.794974 30 H 2.805006 2.157517 3.242036 3.901595 5.146628 31 H 2.789247 2.156596 3.254192 3.919785 4.704420 32 H 1.094532 2.172044 2.608126 4.109405 4.870450 33 H 1.099229 2.164916 3.212007 4.582761 5.268718 34 H 1.099213 2.165022 3.211023 4.585036 5.686164 6 7 8 9 10 6 C 0.000000 7 C 1.355323 0.000000 8 C 2.506600 1.444470 0.000000 9 C 3.739361 2.474899 1.352056 0.000000 10 C 4.976161 3.829958 2.469710 1.481092 0.000000 11 C 6.279828 5.025468 3.809673 2.551555 1.520617 12 H 7.117409 5.926424 4.612311 3.469800 2.151574 13 H 6.473775 5.183589 4.111781 2.826470 2.165073 14 H 6.472892 5.184444 4.112556 2.826969 2.164964 15 O 5.206890 4.284806 2.840425 2.374058 1.225271 16 H 4.092178 2.737906 2.125840 1.089175 2.212630 17 H 2.799542 2.194460 1.087853 2.074676 2.614543 18 H 2.094939 1.090643 2.152305 2.682351 4.158208 19 C 1.506974 2.531910 3.076743 4.428689 5.360217 20 H 2.183888 2.707972 2.693077 3.992833 4.672844 21 H 2.158916 3.238617 3.806329 5.129548 6.025678 22 H 2.149073 3.260756 3.865995 5.193252 6.106237 23 H 2.148623 3.251823 4.548868 5.687607 6.990276 24 H 2.146237 2.573454 4.013368 4.871082 6.314247 25 H 2.762970 3.367723 4.538344 5.471649 6.760744 26 H 2.823239 3.962973 5.081856 6.267369 7.460706 27 H 4.244633 4.864852 6.270125 7.094510 8.530724 28 C 5.322473 6.513375 7.743676 8.920789 10.168229 29 H 4.658847 5.904916 7.029887 8.260336 9.430120 30 H 6.191542 7.341839 8.531132 9.686552 10.906698 31 H 5.834130 7.080390 8.319458 9.529932 10.776015 32 H 6.342564 7.090232 8.511537 9.361856 10.803413 33 H 6.723343 7.708972 9.115886 10.126091 11.527453 34 H 7.057742 7.973328 9.334516 10.299330 11.676375 11 12 13 14 15 11 C 0.000000 12 H 1.091620 0.000000 13 H 1.097694 1.788223 0.000000 14 H 1.097706 1.788167 1.763486 0.000000 15 O 2.397127 2.526219 3.117687 3.116995 0.000000 16 H 2.699353 3.763907 2.709543 2.709767 3.316590 17 H 4.116896 4.712188 4.556362 4.556690 2.477620 18 H 5.097220 6.101282 5.114754 5.117451 4.863023 19 C 6.815922 7.490704 7.133101 7.133708 5.239307 20 H 6.178170 6.741963 6.571020 6.588323 4.366141 21 H 7.478174 8.129179 7.899188 7.695055 5.855226 22 H 7.556402 8.215020 7.774092 7.965192 5.946704 23 H 8.223029 9.105115 8.258253 8.418849 7.255487 24 H 7.342189 8.327059 7.321129 7.371297 6.851183 25 H 7.862447 8.762018 8.169099 7.686336 7.134764 26 H 8.749507 9.567750 9.070655 8.751699 7.596649 27 H 9.496357 10.496726 9.560421 9.323364 9.069446 28 C 11.436461 12.285493 11.680359 11.425182 10.313126 29 H 10.756256 11.553411 11.059325 10.789582 9.482126 30 H 12.161978 12.997293 12.464000 12.088573 11.035263 31 H 12.071222 12.915332 12.258650 12.133203 10.890418 32 H 11.763366 12.771722 11.786749 11.581512 11.322328 33 H 12.625773 13.589985 12.660389 12.568519 11.902622 34 H 12.739499 13.695371 12.885741 12.552176 12.062155 16 17 18 19 20 16 H 0.000000 17 H 3.058974 0.000000 18 H 2.488055 3.119103 0.000000 19 C 5.063596 2.792940 3.496544 0.000000 20 H 4.810714 2.061922 3.787831 1.091263 0.000000 21 H 5.751903 3.488452 4.128800 1.097928 1.766924 22 H 5.802833 3.566394 4.135056 1.098483 1.771067 23 H 5.844881 4.851812 3.480679 2.747605 3.759875 24 H 4.739093 4.675861 2.259939 3.474886 4.308063 25 H 5.511599 4.969477 3.399371 3.562099 4.375709 26 H 6.533458 5.209736 4.342659 2.937103 3.919768 27 H 6.872479 6.872977 4.503521 5.233011 6.218943 28 C 9.089417 7.882499 6.718337 5.347904 6.382718 29 H 8.538666 7.058145 6.264315 4.469817 5.459609 30 H 9.853218 8.650237 7.538608 6.175208 7.164876 31 H 9.716508 8.423654 7.305521 5.771457 6.812467 32 H 9.116985 9.064931 6.738248 7.130590 8.184969 33 H 10.029831 9.510653 7.557196 7.203821 8.294364 34 H 10.187454 9.737098 7.805635 7.552660 8.608992 21 22 23 24 25 21 H 0.000000 22 H 1.758714 0.000000 23 H 3.095855 2.535637 0.000000 24 H 3.874458 3.725945 1.762238 0.000000 25 H 3.239477 4.208543 3.059778 2.520511 0.000000 26 H 2.348421 3.265172 2.504770 3.074073 1.756922 27 H 5.117181 5.457526 3.215785 2.596765 2.509255 28 C 4.758355 5.236108 3.973135 4.831349 3.929127 29 H 3.785337 4.394824 3.594957 4.603348 3.542260 30 H 5.461046 6.147785 5.013176 5.738917 4.481384 31 H 5.282250 5.452002 4.210240 5.305395 4.825097 32 H 6.903734 7.147193 4.852211 4.681032 4.566254 33 H 6.928929 6.986348 4.908765 5.347542 5.328992 34 H 7.086825 7.561396 5.629051 5.796469 5.039500 26 27 28 29 30 26 H 0.000000 27 H 3.093570 0.000000 28 C 2.757209 3.493017 0.000000 29 H 2.044867 3.798180 1.092444 0.000000 30 H 3.457534 4.122290 1.098950 1.770010 0.000000 31 H 3.536141 4.128600 1.098870 1.770343 1.758776 32 H 4.670223 2.284365 3.489312 4.341516 3.806831 33 H 4.816311 3.403592 2.809417 3.814799 3.169623 34 H 4.775876 3.406262 2.807003 3.820934 2.626979 31 32 33 34 31 H 0.000000 32 H 3.796747 0.000000 33 H 2.612322 1.775357 0.000000 34 H 3.141345 1.775009 1.759851 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.908592 -1.232180 0.106282 2 6 0 -4.731494 -0.335617 -0.199151 3 6 0 -3.483469 -0.829108 -0.222087 4 6 0 -2.190601 -0.108490 -0.494366 5 6 0 -1.249428 -0.120549 0.742073 6 6 0 0.102340 0.506958 0.485828 7 6 0 1.205588 -0.276134 0.405131 8 6 0 2.560593 0.152791 0.147298 9 6 0 3.624700 -0.677814 0.070954 10 6 0 4.986012 -0.159871 -0.197743 11 6 0 6.102276 -1.190617 -0.259321 12 1 0 7.053436 -0.694389 -0.461030 13 1 0 6.169566 -1.742017 0.687444 14 1 0 5.900270 -1.929903 -1.045202 15 8 0 5.212524 1.032832 -0.363394 16 1 0 3.503186 -1.751752 0.205834 17 1 0 2.768048 1.210388 -0.000608 18 1 0 1.071840 -1.349118 0.547676 19 6 0 0.110921 2.005596 0.327778 20 1 0 1.110383 2.421642 0.190531 21 1 0 -0.498419 2.313600 -0.532038 22 1 0 -0.335857 2.481944 1.211037 23 1 0 -1.755279 0.410213 1.561223 24 1 0 -1.118113 -1.158309 1.072099 25 1 0 -1.665431 -0.602564 -1.324683 26 1 0 -2.370065 0.923074 -0.812147 27 1 0 -3.364657 -1.892470 -0.003650 28 6 0 -5.099826 1.103249 -0.468434 29 1 0 -4.237948 1.743194 -0.671093 30 1 0 -5.779495 1.174303 -1.329068 31 1 0 -5.640581 1.529852 0.387784 32 1 0 -5.598908 -2.265454 0.291864 33 1 0 -6.457631 -0.877231 0.989951 34 1 0 -6.628653 -1.236947 -0.724234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2557194 0.1649677 0.1572791 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.4307277790 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000764 -0.000013 -0.000033 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620537835 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0099 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 0.000004107 0.000007317 -0.000009744 2 6 0.000008841 -0.000001480 0.000006397 3 6 0.000014560 -0.000000737 -0.000045782 4 6 -0.000007991 -0.000076617 0.000058122 5 6 0.000002057 0.000100619 -0.000011040 6 6 -0.000031914 -0.000020808 -0.000013024 7 6 0.000064933 -0.000007277 0.000115381 8 6 -0.000061008 -0.000006365 -0.000142894 9 6 0.000060884 -0.000017857 0.000197909 10 6 0.000022672 0.000029398 -0.000215525 11 6 0.000043945 -0.000013294 0.000023460 12 1 -0.000014831 -0.000000026 -0.000015079 13 1 -0.000002003 0.000006237 0.000000622 14 1 -0.000007847 -0.000007563 -0.000001800 15 8 -0.000063557 -0.000005828 0.000064603 16 1 -0.000011654 0.000003247 -0.000013460 17 1 -0.000000239 0.000003719 0.000012392 18 1 -0.000014202 0.000009805 -0.000010759 19 6 0.000010421 0.000009476 0.000012744 20 1 0.000006849 -0.000003658 -0.000004916 21 1 0.000007959 -0.000009355 -0.000002365 22 1 -0.000004027 0.000006978 -0.000000829 23 1 0.000001007 -0.000017871 0.000004424 24 1 -0.000004888 -0.000004065 0.000007051 25 1 -0.000007829 -0.000007125 -0.000013804 26 1 0.000010189 0.000009975 -0.000015256 27 1 -0.000006180 0.000013453 0.000002470 28 6 -0.000016384 0.000000213 0.000011787 29 1 0.000002918 0.000009110 -0.000012455 30 1 -0.000008404 -0.000011392 -0.000007747 31 1 0.000008488 0.000000580 0.000007568 32 1 -0.000007581 -0.000000380 0.000007014 33 1 -0.000000592 0.000008427 -0.000001203 34 1 0.000001300 -0.000006858 0.000005734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215525 RMS 0.000041107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144352 RMS 0.000020126 Search for a local minimum. Step number 14 out of a maximum of 165 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 6 7 8 9 10 11 12 13 14 DE= -8.65D-07 DEPred=-3.49D-07 R= 2.48D+00 Trust test= 2.48D+00 RLast= 2.19D-02 DXMaxT set to 8.11D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00123 0.00233 0.00333 0.00487 Eigenvalues --- 0.00615 0.00633 0.01225 0.01269 0.01552 Eigenvalues --- 0.01924 0.02630 0.02722 0.02742 0.02779 Eigenvalues --- 0.02811 0.02812 0.02834 0.02872 0.03973 Eigenvalues --- 0.04161 0.05373 0.05481 0.06793 0.06835 Eigenvalues --- 0.06976 0.07173 0.07195 0.07205 0.07261 Eigenvalues --- 0.07311 0.09118 0.09373 0.12802 0.12917 Eigenvalues --- 0.15430 0.15956 0.15990 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16032 Eigenvalues --- 0.16057 0.16074 0.16108 0.16116 0.16224 Eigenvalues --- 0.16587 0.21006 0.21524 0.21956 0.22148 Eigenvalues --- 0.22744 0.23083 0.24824 0.24975 0.25144 Eigenvalues --- 0.25463 0.26280 0.27719 0.28719 0.30259 Eigenvalues --- 0.30819 0.31214 0.31293 0.31599 0.31764 Eigenvalues --- 0.32022 0.32057 0.32115 0.32129 0.32152 Eigenvalues --- 0.32179 0.32192 0.32211 0.32224 0.32236 Eigenvalues --- 0.32253 0.32302 0.32374 0.32651 0.33104 Eigenvalues --- 0.33233 0.33300 0.33392 0.34146 0.35053 Eigenvalues --- 0.45951 0.55745 0.56447 0.57578 0.60362 Eigenvalues --- 1.04198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.52067365D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.54707 -2.00000 0.80852 -0.35559 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01558783 RMS(Int)= 0.00005385 Iteration 2 RMS(Cart)= 0.00008811 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85510 -0.00000 -0.00004 0.00004 -0.00000 2.85510 R2 2.06837 -0.00001 0.00005 -0.00004 0.00001 2.06838 R3 2.07724 -0.00000 0.00001 -0.00002 -0.00001 2.07723 R4 2.07721 -0.00001 -0.00000 -0.00001 -0.00001 2.07720 R5 2.53648 0.00000 0.00001 -0.00006 -0.00005 2.53643 R6 2.85250 0.00001 0.00005 -0.00004 0.00001 2.85251 R7 2.84398 0.00004 0.00006 0.00005 0.00012 2.84410 R8 2.06367 -0.00001 0.00001 -0.00003 -0.00002 2.06366 R9 2.93652 -0.00005 -0.00014 -0.00020 -0.00035 2.93618 R10 2.07813 -0.00001 0.00003 -0.00001 0.00002 2.07815 R11 2.06778 -0.00001 -0.00004 0.00001 -0.00003 2.06775 R12 2.85762 0.00001 -0.00009 -0.00000 -0.00009 2.85753 R13 2.07750 0.00001 0.00014 0.00004 0.00018 2.07768 R14 2.07277 -0.00001 0.00004 -0.00003 0.00001 2.07278 R15 2.56119 0.00002 -0.00001 0.00008 0.00007 2.56126 R16 2.84777 -0.00001 0.00017 -0.00006 0.00011 2.84788 R17 2.72965 -0.00009 -0.00020 -0.00015 -0.00035 2.72930 R18 2.06102 -0.00000 0.00003 -0.00003 0.00000 2.06102 R19 2.55502 0.00004 -0.00006 0.00010 0.00003 2.55505 R20 2.05575 0.00001 0.00002 0.00000 0.00003 2.05577 R21 2.79886 -0.00014 0.00078 -0.00057 0.00021 2.79907 R22 2.05824 -0.00000 -0.00001 0.00001 -0.00000 2.05824 R23 2.87355 0.00002 0.00009 0.00004 0.00013 2.87367 R24 2.31543 0.00009 -0.00040 0.00022 -0.00018 2.31525 R25 2.06286 -0.00002 0.00009 -0.00006 0.00004 2.06290 R26 2.07434 -0.00001 -0.00000 -0.00002 -0.00002 2.07432 R27 2.07436 -0.00001 0.00001 -0.00004 -0.00002 2.07434 R28 2.06219 -0.00000 0.00008 -0.00005 0.00003 2.06221 R29 2.07478 -0.00001 0.00001 0.00001 0.00002 2.07480 R30 2.07583 -0.00000 -0.00005 -0.00002 -0.00007 2.07576 R31 2.06442 -0.00001 0.00004 -0.00001 0.00004 2.06446 R32 2.07671 -0.00000 0.00000 -0.00001 -0.00001 2.07671 R33 2.07656 -0.00001 0.00000 -0.00002 -0.00002 2.07655 A1 1.95416 -0.00001 0.00004 -0.00002 0.00002 1.95418 A2 1.93910 0.00001 -0.00002 0.00000 -0.00002 1.93908 A3 1.93927 -0.00000 -0.00001 0.00002 0.00002 1.93929 A4 1.88583 0.00000 -0.00007 0.00004 -0.00004 1.88579 A5 1.88531 0.00000 -0.00007 0.00004 -0.00003 1.88528 A6 1.85626 -0.00000 0.00013 -0.00008 0.00005 1.85631 A7 2.10561 -0.00000 0.00005 0.00005 0.00010 2.10571 A8 1.99502 -0.00001 -0.00008 0.00006 -0.00002 1.99500 A9 2.18254 0.00001 0.00003 -0.00011 -0.00008 2.18246 A10 2.24696 -0.00000 0.00004 -0.00021 -0.00017 2.24680 A11 2.04400 0.00000 0.00003 0.00008 0.00010 2.04410 A12 1.99212 0.00000 -0.00007 0.00013 0.00006 1.99219 A13 1.95265 0.00002 -0.00021 0.00010 -0.00012 1.95253 A14 1.90893 -0.00001 -0.00018 -0.00013 -0.00031 1.90863 A15 1.94234 -0.00001 -0.00008 -0.00015 -0.00023 1.94212 A16 1.88393 0.00000 0.00023 0.00013 0.00036 1.88429 A17 1.91530 0.00000 0.00017 0.00005 0.00022 1.91552 A18 1.85730 0.00000 0.00009 0.00000 0.00010 1.85740 A19 1.98599 0.00007 0.00082 0.00025 0.00107 1.98706 A20 1.88645 -0.00002 -0.00018 -0.00003 -0.00021 1.88624 A21 1.89574 -0.00001 0.00015 0.00010 0.00025 1.89599 A22 1.91478 -0.00003 -0.00045 -0.00016 -0.00061 1.91417 A23 1.91407 -0.00003 -0.00017 -0.00009 -0.00026 1.91381 A24 1.86259 0.00000 -0.00023 -0.00008 -0.00031 1.86228 A25 2.09207 0.00001 0.00019 -0.00007 0.00011 2.09218 A26 2.02143 0.00002 0.00007 0.00008 0.00015 2.02158 A27 2.16967 -0.00003 -0.00025 -0.00001 -0.00026 2.16941 A28 2.21762 -0.00002 0.00018 -0.00008 0.00010 2.21772 A29 2.04973 -0.00001 -0.00014 -0.00006 -0.00020 2.04953 A30 2.01584 0.00003 -0.00004 0.00014 0.00010 2.01594 A31 2.17237 0.00002 -0.00006 0.00013 0.00007 2.17244 A32 2.08500 -0.00000 0.00000 0.00004 0.00004 2.08504 A33 2.02581 -0.00002 0.00006 -0.00017 -0.00011 2.02571 A34 2.11623 0.00001 0.00000 0.00006 0.00006 2.11630 A35 2.10707 -0.00002 0.00020 -0.00022 -0.00003 2.10704 A36 2.05988 0.00001 -0.00020 0.00016 -0.00003 2.05985 A37 2.03199 0.00002 -0.00062 0.00027 -0.00035 2.03164 A38 2.13513 -0.00001 0.00010 -0.00001 0.00009 2.13522 A39 2.11606 -0.00001 0.00052 -0.00026 0.00026 2.11632 A40 1.91663 -0.00002 0.00044 -0.00023 0.00021 1.91684 A41 1.92898 0.00000 -0.00009 0.00004 -0.00005 1.92893 A42 1.92881 -0.00000 -0.00007 -0.00004 -0.00011 1.92871 A43 1.91167 0.00001 -0.00025 0.00013 -0.00012 1.91154 A44 1.91156 0.00001 -0.00029 0.00017 -0.00012 1.91144 A45 1.86551 0.00000 0.00024 -0.00005 0.00019 1.86570 A46 1.97964 -0.00001 -0.00020 -0.00002 -0.00022 1.97942 A47 1.93687 -0.00001 0.00007 -0.00009 -0.00001 1.93686 A48 1.92261 0.00001 0.00026 0.00005 0.00032 1.92292 A49 1.87848 0.00001 -0.00035 0.00006 -0.00029 1.87819 A50 1.88421 0.00000 -0.00009 0.00010 0.00001 1.88422 A51 1.85700 -0.00000 0.00031 -0.00010 0.00022 1.85721 A52 1.98119 0.00000 0.00006 -0.00006 -0.00001 1.98118 A53 1.93078 0.00001 0.00006 -0.00000 0.00006 1.93083 A54 1.92958 -0.00001 0.00000 -0.00006 -0.00005 1.92953 A55 1.88051 -0.00000 -0.00004 0.00007 0.00003 1.88054 A56 1.88112 0.00000 -0.00020 0.00010 -0.00010 1.88103 A57 1.85538 -0.00000 0.00012 -0.00004 0.00007 1.85545 D1 0.00143 0.00000 -0.00108 0.00041 -0.00066 0.00076 D2 3.13836 0.00000 -0.00094 0.00028 -0.00065 3.13770 D3 2.11180 0.00000 -0.00116 0.00045 -0.00072 2.11108 D4 -1.03446 0.00000 -0.00102 0.00032 -0.00070 -1.03516 D5 -2.10839 0.00000 -0.00101 0.00036 -0.00065 -2.10904 D6 1.02854 0.00000 -0.00087 0.00023 -0.00064 1.02790 D7 -3.13482 0.00000 0.00037 -0.00021 0.00016 -3.13467 D8 -0.00886 0.00000 -0.00001 -0.00009 -0.00010 -0.00896 D9 0.01196 0.00000 0.00021 -0.00007 0.00014 0.01211 D10 3.13793 0.00000 -0.00017 0.00006 -0.00011 3.13782 D11 3.12461 0.00001 -0.00148 0.00108 -0.00040 3.12420 D12 -1.04221 0.00001 -0.00145 0.00112 -0.00033 -1.04253 D13 1.00831 0.00001 -0.00127 0.00103 -0.00023 1.00808 D14 -0.02189 0.00001 -0.00133 0.00094 -0.00039 -0.02228 D15 2.09448 0.00001 -0.00130 0.00099 -0.00032 2.09417 D16 -2.13818 0.00001 -0.00112 0.00090 -0.00022 -2.13840 D17 2.02753 -0.00001 -0.00387 -0.00074 -0.00462 2.02291 D18 -2.16923 -0.00000 -0.00384 -0.00061 -0.00445 -2.17368 D19 -0.12212 -0.00001 -0.00388 -0.00077 -0.00465 -0.12677 D20 -1.09882 -0.00001 -0.00351 -0.00086 -0.00437 -1.10319 D21 0.98760 -0.00000 -0.00347 -0.00073 -0.00420 0.98340 D22 3.03472 -0.00001 -0.00351 -0.00089 -0.00441 3.03032 D23 3.07031 -0.00000 -0.00317 -0.00025 -0.00342 3.06689 D24 -1.08151 -0.00000 -0.00333 -0.00031 -0.00365 -1.08516 D25 0.93306 -0.00001 -0.00362 -0.00038 -0.00400 0.92907 D26 0.96925 0.00000 -0.00297 -0.00024 -0.00321 0.96604 D27 3.10061 0.00000 -0.00313 -0.00030 -0.00343 3.09718 D28 -1.16800 -0.00000 -0.00341 -0.00036 -0.00378 -1.17178 D29 -1.04800 -0.00000 -0.00330 -0.00034 -0.00363 -1.05164 D30 1.08336 -0.00000 -0.00346 -0.00040 -0.00386 1.07950 D31 3.09793 -0.00001 -0.00374 -0.00046 -0.00421 3.09373 D32 -1.89033 -0.00002 -0.01122 -0.00231 -0.01354 -1.90386 D33 1.24530 -0.00001 -0.01093 -0.00229 -0.01322 1.23208 D34 2.27722 -0.00002 -0.01123 -0.00232 -0.01355 2.26366 D35 -0.87034 -0.00002 -0.01094 -0.00230 -0.01324 -0.88358 D36 0.23680 0.00000 -0.01059 -0.00208 -0.01267 0.22414 D37 -2.91075 0.00001 -0.01030 -0.00205 -0.01235 -2.92310 D38 3.12380 0.00001 0.00102 0.00046 0.00147 3.12528 D39 -0.01725 0.00001 0.00132 0.00026 0.00158 -0.01567 D40 -0.01129 0.00001 0.00070 0.00043 0.00113 -0.01016 D41 3.13084 0.00000 0.00100 0.00023 0.00124 3.13207 D42 3.09515 -0.00000 -0.00896 -0.00239 -0.01135 3.08380 D43 -1.07089 -0.00000 -0.00949 -0.00240 -0.01189 -1.08278 D44 0.98105 -0.00001 -0.00890 -0.00254 -0.01144 0.96962 D45 -0.05270 0.00000 -0.00865 -0.00236 -0.01101 -0.06372 D46 2.06444 -0.00000 -0.00919 -0.00237 -0.01156 2.05288 D47 -2.16680 -0.00000 -0.00859 -0.00251 -0.01110 -2.17791 D48 -3.13533 -0.00001 0.00114 -0.00015 0.00099 -3.13435 D49 0.00495 -0.00001 0.00120 -0.00016 0.00104 0.00600 D50 0.00573 -0.00000 0.00084 0.00004 0.00088 0.00661 D51 -3.13717 -0.00000 0.00090 0.00004 0.00094 -3.13623 D52 3.14139 0.00000 0.00015 0.00002 0.00017 3.14156 D53 0.00013 0.00000 0.00015 0.00004 0.00019 0.00031 D54 0.00106 -0.00000 0.00009 0.00002 0.00011 0.00117 D55 -3.14020 -0.00000 0.00009 0.00004 0.00013 -3.14007 D56 3.14069 -0.00001 0.00029 -0.00067 -0.00038 3.14031 D57 -0.00114 0.00000 -0.00022 0.00065 0.00043 -0.00071 D58 -0.00123 -0.00001 0.00029 -0.00069 -0.00040 -0.00162 D59 3.14013 0.00000 -0.00021 0.00063 0.00041 3.14054 D60 -3.14094 0.00001 -0.00047 0.00065 0.00018 -3.14076 D61 -1.02995 0.00000 -0.00055 0.00068 0.00013 -1.02983 D62 1.03150 0.00001 -0.00036 0.00061 0.00026 1.03175 D63 0.00089 -0.00001 0.00003 -0.00065 -0.00062 0.00026 D64 2.11188 -0.00001 -0.00005 -0.00062 -0.00067 2.11120 D65 -2.10986 -0.00001 0.00014 -0.00069 -0.00054 -2.11041 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.060148 0.001800 NO RMS Displacement 0.015580 0.001200 NO Predicted change in Energy=-7.348921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078862 -0.003206 -0.113443 2 6 0 -0.186711 0.059425 1.392253 3 6 0 0.894480 -0.132013 2.164222 4 6 0 0.993668 -0.118507 3.665920 5 6 0 1.403786 -1.506374 4.231422 6 6 0 1.616476 -1.518040 5.728481 7 6 0 2.868931 -1.642029 6.231459 8 6 0 3.250531 -1.652661 7.624381 9 6 0 4.521958 -1.771857 8.068647 10 6 0 4.832968 -1.774230 9.516828 11 6 0 6.299451 -1.916188 9.893333 12 1 0 6.405465 -1.905839 10.979762 13 1 0 6.710467 -2.852215 9.493548 14 1 0 6.888783 -1.097994 9.459538 15 8 0 3.963914 -1.668805 10.373966 16 1 0 5.349666 -1.868934 7.367380 17 1 0 2.483463 -1.558926 8.390066 18 1 0 3.688418 -1.745330 5.519228 19 6 0 0.373645 -1.378390 6.569321 20 1 0 0.565172 -1.449126 7.641328 21 1 0 -0.120819 -0.415972 6.382984 22 1 0 -0.353429 -2.157523 6.303052 23 1 0 0.619874 -2.229144 3.963285 24 1 0 2.320576 -1.833727 3.725999 25 1 0 1.755660 0.611987 3.974317 26 1 0 0.053230 0.203824 4.123046 27 1 0 1.838339 -0.340524 1.656085 28 6 0 -1.576079 0.353318 1.903939 29 1 0 -1.642787 0.378597 2.994071 30 1 0 -1.931903 1.321174 1.524034 31 1 0 -2.288221 -0.401080 1.541678 32 1 0 0.943581 -0.214157 -0.442263 33 1 0 -0.736510 -0.781795 -0.525258 34 1 0 -0.395152 0.944004 -0.572798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510852 0.000000 3 C 2.480271 1.342221 0.000000 4 C 3.930293 2.567979 1.505031 0.000000 5 C 4.830694 3.611411 2.534083 1.553757 0.000000 6 C 6.268729 4.954064 3.891823 2.569190 1.512137 7 C 7.185611 5.970746 4.766657 3.524162 2.482982 8 C 8.583674 7.320197 6.138133 4.807958 3.865752 9 C 9.552082 8.372538 7.121090 5.879319 4.951543 10 C 10.954667 9.724618 8.501140 7.191298 6.306073 11 C 12.019897 10.873899 9.598757 8.376374 7.496180 12 H 12.989446 11.799973 10.546619 9.272237 8.409308 13 H 12.103971 11.030851 9.743932 8.609076 7.593558 14 H 11.890694 10.792744 9.491387 8.323327 7.588489 15 O 11.362394 10.044184 8.898485 7.498243 6.656687 16 H 9.429346 8.370913 7.066713 5.978254 5.053281 17 H 9.016398 7.662785 6.581951 5.158667 4.296834 18 H 6.996740 5.941859 4.654562 3.652804 2.633455 19 C 6.837779 5.402161 4.607561 3.225131 2.557996 20 H 7.914665 6.472402 5.642864 4.214026 3.511981 21 H 6.509661 5.013754 4.348495 2.951779 2.853527 22 H 6.774058 5.390603 4.773874 3.595374 2.793466 23 H 4.697099 3.535298 2.776688 2.164009 1.099460 24 H 4.883587 3.913679 2.714540 2.169394 1.096866 25 H 4.522578 3.277985 2.138132 1.099710 2.162723 26 H 4.243601 2.745114 2.158119 1.094205 2.181863 27 H 2.630717 2.080960 1.092040 2.191392 2.860140 28 C 2.537439 1.509483 2.531196 3.151317 4.213695 29 H 3.499753 2.188115 2.717921 2.765753 3.790219 30 H 2.805187 2.157561 3.241918 3.901195 5.143131 31 H 2.789085 2.156557 3.254158 3.919573 4.699715 32 H 1.094538 2.172063 2.608241 4.109602 4.870826 33 H 1.099224 2.164897 3.211798 4.582515 5.266107 34 H 1.099206 2.165029 3.211268 4.585246 5.685161 6 7 8 9 10 6 C 0.000000 7 C 1.355361 0.000000 8 C 2.506530 1.444286 0.000000 9 C 3.739335 2.474795 1.352075 0.000000 10 C 4.976247 3.829957 2.469868 1.481203 0.000000 11 C 6.279710 5.025231 3.809659 2.551429 1.520683 12 H 7.117637 5.926470 4.612623 3.469891 2.151800 13 H 6.473368 5.182969 4.111432 2.826144 2.165086 14 H 6.472592 5.184176 4.112461 2.826753 2.164937 15 O 5.207084 4.284864 2.840668 2.374137 1.225175 16 H 4.092167 2.737855 2.125839 1.089174 2.212707 17 H 2.799531 2.194328 1.087867 2.074635 2.614599 18 H 2.094849 1.090643 2.152208 2.682355 4.158321 19 C 1.507031 2.531819 3.076499 4.428464 5.360042 20 H 2.183797 2.707812 2.693114 3.992857 4.673037 21 H 2.158963 3.234931 3.799535 5.122037 6.017131 22 H 2.149324 3.264117 3.871605 5.199563 6.113427 23 H 2.148209 3.247703 4.544921 5.682373 6.985625 24 H 2.146008 2.571920 4.011855 4.869138 6.312635 25 H 2.762875 3.378557 4.548212 5.486224 6.773720 26 H 2.825947 3.972499 5.092015 6.280176 7.473385 27 H 4.245018 4.867246 6.271885 7.097287 8.533148 28 C 5.321796 6.516667 7.748779 8.927825 10.176366 29 H 4.658007 5.909248 7.036358 8.269211 9.440150 30 H 6.191082 7.347681 8.539059 9.697995 10.919238 31 H 5.832973 7.080270 8.321268 9.531993 10.779606 32 H 6.342789 7.091146 8.512464 9.363055 10.804844 33 H 6.722191 7.706648 9.114357 10.123582 11.525949 34 H 7.057933 7.977450 9.339561 10.306718 11.684288 11 12 13 14 15 11 C 0.000000 12 H 1.091639 0.000000 13 H 1.097683 1.788152 0.000000 14 H 1.097694 1.788097 1.763589 0.000000 15 O 2.397277 2.526726 3.117555 3.117188 0.000000 16 H 2.699029 3.763692 2.709097 2.709309 3.316612 17 H 4.116942 4.712640 4.556077 4.556652 2.477835 18 H 5.097006 6.101274 5.114019 5.117365 4.863150 19 C 6.815677 7.490864 7.132922 7.132952 5.239246 20 H 6.178319 6.742607 6.569934 6.589176 4.366579 21 H 7.469475 8.120497 7.891601 7.685367 5.846587 22 H 7.563674 8.222993 7.782062 7.970925 5.954043 23 H 8.217116 9.099920 8.250294 8.413532 7.252131 24 H 7.339908 8.325179 7.319363 7.367719 6.850052 25 H 7.878607 8.777038 8.186130 7.704585 7.143801 26 H 8.763899 9.582073 9.082977 8.769131 7.607508 27 H 9.499289 10.499515 9.564102 9.326019 9.071044 28 C 11.445743 12.295504 11.685224 11.438849 10.320943 29 H 10.767776 11.565651 11.066083 10.806030 9.491565 30 H 12.177062 13.012921 12.474810 12.109050 11.046353 31 H 12.074510 12.919827 12.256292 12.140659 10.895211 32 H 11.764641 12.773278 11.787139 11.583275 11.323834 33 H 12.622940 13.588111 12.653876 12.567467 11.902682 34 H 12.749050 13.705168 12.893115 12.564761 12.068962 16 17 18 19 20 16 H 0.000000 17 H 3.058940 0.000000 18 H 2.488110 3.119034 0.000000 19 C 5.063429 2.792676 3.496435 0.000000 20 H 4.810683 2.062160 3.787573 1.091277 0.000000 21 H 5.745115 3.480949 4.125961 1.097937 1.766754 22 H 5.808732 3.572380 4.137730 1.098446 1.771056 23 H 5.838540 4.849592 3.474334 2.752423 3.760242 24 H 4.736696 4.674994 2.257095 3.475967 4.308034 25 H 5.530346 4.974073 3.417491 3.550438 4.371775 26 H 6.547844 5.217354 4.354666 2.930926 3.920795 27 H 6.876362 6.873659 4.507788 5.230907 6.218769 28 C 9.096897 7.887104 6.722319 5.344719 6.383682 29 H 8.548195 7.063759 6.269708 4.464909 5.460096 30 H 9.866242 8.656375 7.546723 6.169126 7.164581 31 H 9.717547 8.426743 7.303981 5.772163 6.815129 32 H 9.118245 9.065852 6.739287 7.130398 8.186133 33 H 10.025824 9.510791 7.552761 7.205652 8.296555 34 H 10.196175 9.740842 7.811584 7.549465 8.609364 21 22 23 24 25 21 H 0.000000 22 H 1.758834 0.000000 23 H 3.113063 2.535144 0.000000 24 H 3.876855 3.727780 1.762114 0.000000 25 H 3.221731 4.188251 3.059764 2.522362 0.000000 26 H 2.349842 3.239407 2.503186 3.074104 1.756982 27 H 5.117379 5.449737 3.220980 2.597451 2.507652 28 C 4.771942 5.210700 3.966387 4.825660 3.931140 29 H 3.799007 4.363909 3.585990 4.597645 3.544686 30 H 5.468737 6.118163 5.006622 5.734599 4.483854 31 H 5.304347 5.431316 4.202739 5.297617 4.826698 32 H 6.910692 7.138500 4.855287 4.679052 4.565979 33 H 6.945265 6.976044 4.907302 5.340929 5.329138 34 H 7.092791 7.543111 5.628072 5.794016 5.041079 26 27 28 29 30 26 H 0.000000 27 H 3.093352 0.000000 28 C 2.757070 3.493007 0.000000 29 H 2.044897 3.798103 1.092463 0.000000 30 H 3.456022 4.122305 1.098946 1.770041 0.000000 31 H 3.537197 4.128590 1.098861 1.770290 1.758815 32 H 4.670062 2.284649 3.489323 4.341549 3.806832 33 H 4.816831 3.403354 2.809689 3.814908 3.170338 34 H 4.774920 3.406818 2.806728 3.820842 2.626893 31 32 33 34 31 H 0.000000 32 H 3.796776 0.000000 33 H 2.612465 1.775333 0.000000 34 H 3.140696 1.774988 1.759878 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.908250 -1.237308 0.104928 2 6 0 -4.733905 -0.335019 -0.194173 3 6 0 -3.485621 -0.826800 -0.232848 4 6 0 -2.195276 -0.100437 -0.502150 5 6 0 -1.249062 -0.125176 0.730014 6 6 0 0.102523 0.503402 0.475721 7 6 0 1.207011 -0.278429 0.399227 8 6 0 2.562189 0.151748 0.145453 9 6 0 3.627373 -0.677780 0.072154 10 6 0 4.989109 -0.158455 -0.192302 11 6 0 6.106303 -1.188511 -0.250105 12 1 0 7.057926 -0.691858 -0.448666 13 1 0 6.170789 -1.739746 0.696937 14 1 0 5.907352 -1.927859 -1.036689 15 8 0 5.215158 1.034430 -0.356564 16 1 0 3.506499 -1.751869 0.206407 17 1 0 2.769127 1.209564 -0.001703 18 1 0 1.073883 -1.351440 0.542153 19 6 0 0.109982 2.001822 0.315018 20 1 0 1.110410 2.419603 0.190568 21 1 0 -0.487872 2.306864 -0.553881 22 1 0 -0.349778 2.479087 1.191044 23 1 0 -1.751185 0.398308 1.556240 24 1 0 -1.117510 -1.166051 1.049996 25 1 0 -1.673011 -0.583834 -1.340559 26 1 0 -2.378339 0.934354 -0.807078 27 1 0 -3.364287 -1.893262 -0.031628 28 6 0 -5.105199 1.107506 -0.438717 29 1 0 -4.245143 1.751415 -0.636611 30 1 0 -5.790233 1.191344 -1.293926 31 1 0 -5.640950 1.520144 0.427421 32 1 0 -5.596597 -2.273183 0.271811 33 1 0 -6.451405 -0.897012 0.997943 34 1 0 -6.633997 -1.229382 -0.720592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2659945 0.1648366 0.1571091 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.3909164630 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001523 -0.000028 -0.000067 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620538714 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0099 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 0.000020226 0.000000965 -0.000006640 2 6 -0.000010801 0.000019738 -0.000008777 3 6 0.000032328 -0.000004569 -0.000018677 4 6 -0.000012549 -0.000025212 0.000018665 5 6 0.000027282 0.000018706 -0.000001309 6 6 -0.000043309 -0.000000996 0.000031023 7 6 0.000025768 0.000005273 -0.000057820 8 6 -0.000027148 -0.000005431 0.000003399 9 6 0.000043137 0.000011728 0.000225005 10 6 0.000118030 -0.000091629 -0.000358733 11 6 0.000019447 0.000029428 0.000068944 12 1 -0.000033847 0.000001521 -0.000021205 13 1 -0.000001318 0.000010643 -0.000013688 14 1 0.000007860 -0.000015142 -0.000012701 15 8 -0.000127655 0.000041207 0.000142299 16 1 -0.000009806 0.000005546 -0.000012007 17 1 -0.000000971 0.000010991 0.000007092 18 1 -0.000007131 0.000006335 0.000007289 19 6 0.000023768 -0.000005936 0.000029314 20 1 0.000012235 -0.000006405 -0.000008458 21 1 0.000000641 -0.000008090 -0.000012052 22 1 -0.000006617 0.000009721 -0.000007578 23 1 -0.000001600 0.000001925 -0.000003478 24 1 -0.000008936 -0.000000956 0.000007059 25 1 -0.000006893 -0.000011215 -0.000005636 26 1 0.000013792 0.000001616 -0.000000128 27 1 -0.000009068 0.000006088 -0.000000725 28 6 -0.000015275 -0.000008122 0.000029165 29 1 0.000005423 0.000009490 -0.000021918 30 1 -0.000010960 -0.000013163 -0.000012767 31 1 0.000002365 0.000002607 0.000002846 32 1 -0.000009478 -0.000001892 0.000011324 33 1 -0.000006831 0.000010888 -0.000004701 34 1 -0.000002109 -0.000005655 0.000005572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358733 RMS 0.000051322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193882 RMS 0.000025995 Search for a local minimum. Step number 15 out of a maximum of 165 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 6 7 8 9 10 11 12 13 14 15 DE= -8.79D-07 DEPred=-7.35D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.55D-02 DXMaxT set to 8.11D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00117 0.00207 0.00324 0.00487 Eigenvalues --- 0.00614 0.00630 0.01227 0.01268 0.01554 Eigenvalues --- 0.02040 0.02631 0.02721 0.02732 0.02780 Eigenvalues --- 0.02812 0.02815 0.02835 0.02873 0.03964 Eigenvalues --- 0.04167 0.05371 0.05477 0.06794 0.06835 Eigenvalues --- 0.06976 0.07175 0.07197 0.07209 0.07261 Eigenvalues --- 0.07351 0.09074 0.09376 0.12803 0.12933 Eigenvalues --- 0.15149 0.15968 0.15992 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16041 Eigenvalues --- 0.16054 0.16073 0.16118 0.16145 0.16227 Eigenvalues --- 0.16661 0.21150 0.21409 0.21953 0.22128 Eigenvalues --- 0.22559 0.23103 0.24789 0.24983 0.25134 Eigenvalues --- 0.25616 0.26556 0.27636 0.28573 0.30267 Eigenvalues --- 0.30803 0.31215 0.31299 0.31605 0.31686 Eigenvalues --- 0.32024 0.32058 0.32104 0.32128 0.32155 Eigenvalues --- 0.32183 0.32193 0.32217 0.32224 0.32236 Eigenvalues --- 0.32259 0.32305 0.32371 0.32680 0.33117 Eigenvalues --- 0.33211 0.33299 0.33399 0.34186 0.34704 Eigenvalues --- 0.42006 0.56290 0.56840 0.58637 0.60485 Eigenvalues --- 1.04439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.89218002D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04247 0.67472 -1.09303 0.30463 0.07121 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00450457 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85510 -0.00000 -0.00001 0.00000 -0.00001 2.85509 R2 2.06838 -0.00001 0.00000 -0.00002 -0.00002 2.06836 R3 2.07723 -0.00000 -0.00001 0.00000 -0.00001 2.07722 R4 2.07720 -0.00001 -0.00002 -0.00000 -0.00002 2.07718 R5 2.53643 0.00003 -0.00002 0.00003 0.00001 2.53644 R6 2.85251 0.00001 0.00003 0.00000 0.00003 2.85254 R7 2.84410 0.00003 0.00010 0.00002 0.00012 2.84422 R8 2.06366 -0.00001 -0.00002 -0.00001 -0.00003 2.06363 R9 2.93618 -0.00001 -0.00020 0.00002 -0.00018 2.93599 R10 2.07815 -0.00001 -0.00002 -0.00001 -0.00003 2.07812 R11 2.06775 -0.00001 -0.00002 -0.00000 -0.00002 2.06773 R12 2.85753 0.00001 -0.00001 0.00002 0.00002 2.85754 R13 2.07768 0.00000 0.00006 -0.00001 0.00005 2.07773 R14 2.07278 -0.00001 0.00001 -0.00002 -0.00001 2.07276 R15 2.56126 -0.00000 0.00005 -0.00000 0.00004 2.56131 R16 2.84788 -0.00002 0.00003 -0.00007 -0.00004 2.84784 R17 2.72930 0.00003 -0.00028 0.00010 -0.00018 2.72913 R18 2.06102 -0.00001 0.00001 -0.00003 -0.00001 2.06100 R19 2.55505 0.00002 0.00005 0.00003 0.00008 2.55513 R20 2.05577 0.00001 0.00002 0.00000 0.00002 2.05579 R21 2.79907 -0.00019 -0.00002 -0.00034 -0.00036 2.79871 R22 2.05824 -0.00000 0.00000 0.00000 0.00001 2.05825 R23 2.87367 -0.00001 0.00010 -0.00004 0.00006 2.87374 R24 2.31525 0.00019 -0.00007 0.00019 0.00012 2.31537 R25 2.06290 -0.00002 0.00001 -0.00005 -0.00004 2.06286 R26 2.07432 -0.00000 -0.00002 0.00001 -0.00001 2.07431 R27 2.07434 -0.00000 -0.00002 0.00000 -0.00001 2.07433 R28 2.06221 -0.00001 0.00002 -0.00002 -0.00000 2.06221 R29 2.07480 -0.00000 -0.00004 0.00002 -0.00002 2.07478 R30 2.07576 -0.00000 0.00000 -0.00000 -0.00000 2.07576 R31 2.06446 -0.00002 0.00000 -0.00004 -0.00003 2.06442 R32 2.07671 -0.00000 -0.00002 0.00000 -0.00002 2.07669 R33 2.07655 -0.00000 -0.00001 0.00000 -0.00000 2.07654 A1 1.95418 -0.00001 0.00000 -0.00003 -0.00002 1.95416 A2 1.93908 0.00001 0.00001 0.00003 0.00004 1.93912 A3 1.93929 -0.00000 -0.00002 -0.00002 -0.00004 1.93925 A4 1.88579 0.00000 -0.00002 0.00004 0.00002 1.88581 A5 1.88528 0.00001 -0.00001 0.00004 0.00003 1.88531 A6 1.85631 -0.00001 0.00004 -0.00006 -0.00002 1.85629 A7 2.10571 -0.00002 0.00004 -0.00005 -0.00002 2.10569 A8 1.99500 -0.00000 -0.00004 0.00001 -0.00002 1.99498 A9 2.18246 0.00002 0.00000 0.00004 0.00004 2.18250 A10 2.24680 0.00001 -0.00005 0.00000 -0.00005 2.24674 A11 2.04410 -0.00001 0.00004 -0.00003 0.00001 2.04411 A12 1.99219 0.00000 0.00001 0.00003 0.00004 1.99223 A13 1.95253 0.00002 -0.00002 0.00009 0.00007 1.95260 A14 1.90863 -0.00001 -0.00015 -0.00000 -0.00015 1.90848 A15 1.94212 -0.00000 -0.00011 0.00004 -0.00007 1.94204 A16 1.88429 -0.00001 0.00014 -0.00005 0.00009 1.88438 A17 1.91552 -0.00001 0.00012 -0.00005 0.00007 1.91559 A18 1.85740 0.00000 0.00002 -0.00003 -0.00001 1.85739 A19 1.98706 0.00002 0.00043 -0.00007 0.00036 1.98742 A20 1.88624 -0.00001 -0.00002 -0.00005 -0.00008 1.88616 A21 1.89599 0.00000 0.00009 0.00003 0.00012 1.89610 A22 1.91417 -0.00000 -0.00026 0.00005 -0.00021 1.91396 A23 1.91381 -0.00001 -0.00011 0.00003 -0.00008 1.91373 A24 1.86228 0.00000 -0.00015 0.00002 -0.00013 1.86215 A25 2.09218 -0.00000 0.00009 -0.00006 0.00002 2.09221 A26 2.02158 0.00003 0.00002 0.00007 0.00009 2.02167 A27 2.16941 -0.00003 -0.00010 -0.00001 -0.00011 2.16929 A28 2.21772 -0.00005 0.00003 -0.00014 -0.00011 2.21760 A29 2.04953 0.00003 -0.00016 0.00012 -0.00005 2.04948 A30 2.01594 0.00002 0.00013 0.00003 0.00016 2.01610 A31 2.17244 0.00001 0.00007 0.00002 0.00009 2.17253 A32 2.08504 -0.00000 0.00000 0.00001 0.00001 2.08505 A33 2.02571 -0.00001 -0.00008 -0.00003 -0.00011 2.02560 A34 2.11630 -0.00000 0.00008 -0.00002 0.00007 2.11636 A35 2.10704 -0.00001 -0.00009 -0.00007 -0.00016 2.10688 A36 2.05985 0.00002 0.00001 0.00009 0.00009 2.05994 A37 2.03164 0.00007 -0.00018 0.00030 0.00012 2.03176 A38 2.13522 -0.00002 0.00006 -0.00006 0.00000 2.13522 A39 2.11632 -0.00005 0.00012 -0.00024 -0.00012 2.11620 A40 1.91684 -0.00004 0.00009 -0.00022 -0.00013 1.91670 A41 1.92893 -0.00000 -0.00005 0.00000 -0.00005 1.92888 A42 1.92871 0.00002 -0.00001 0.00008 0.00007 1.92878 A43 1.91154 0.00002 -0.00008 0.00012 0.00004 1.91158 A44 1.91144 0.00002 -0.00007 0.00015 0.00008 1.91152 A45 1.86570 -0.00001 0.00012 -0.00012 -0.00001 1.86569 A46 1.97942 -0.00002 -0.00004 -0.00002 -0.00006 1.97936 A47 1.93686 -0.00001 -0.00001 -0.00005 -0.00006 1.93679 A48 1.92292 0.00001 0.00009 -0.00001 0.00008 1.92300 A49 1.87819 0.00002 -0.00006 0.00009 0.00003 1.87823 A50 1.88422 0.00001 -0.00005 0.00008 0.00003 1.88426 A51 1.85721 -0.00001 0.00007 -0.00009 -0.00002 1.85720 A52 1.98118 -0.00000 0.00002 -0.00001 0.00001 1.98120 A53 1.93083 0.00001 0.00003 -0.00000 0.00003 1.93086 A54 1.92953 -0.00000 -0.00002 -0.00001 -0.00003 1.92950 A55 1.88054 0.00000 -0.00000 0.00004 0.00004 1.88057 A56 1.88103 0.00000 -0.00006 0.00005 -0.00001 1.88102 A57 1.85545 -0.00001 0.00003 -0.00007 -0.00004 1.85541 D1 0.00076 0.00000 0.00011 0.00043 0.00054 0.00130 D2 3.13770 0.00000 0.00025 0.00054 0.00080 3.13850 D3 2.11108 0.00001 0.00009 0.00048 0.00057 2.11165 D4 -1.03516 0.00001 0.00023 0.00060 0.00083 -1.03433 D5 -2.10904 0.00000 0.00013 0.00042 0.00055 -2.10849 D6 1.02790 0.00000 0.00028 0.00053 0.00081 1.02870 D7 -3.13467 0.00000 0.00013 0.00001 0.00014 -3.13453 D8 -0.00896 0.00000 -0.00001 0.00003 0.00003 -0.00893 D9 0.01211 -0.00000 -0.00003 -0.00011 -0.00015 0.01196 D10 3.13782 -0.00000 -0.00017 -0.00009 -0.00026 3.13756 D11 3.12420 0.00001 0.00148 0.00074 0.00222 3.12642 D12 -1.04253 0.00001 0.00151 0.00079 0.00229 -1.04024 D13 1.00808 0.00000 0.00156 0.00069 0.00224 1.01032 D14 -0.02228 0.00001 0.00163 0.00086 0.00249 -0.01979 D15 2.09417 0.00002 0.00166 0.00090 0.00257 2.09674 D16 -2.13840 0.00001 0.00171 0.00080 0.00251 -2.13589 D17 2.02291 -0.00000 -0.00213 -0.00003 -0.00216 2.02075 D18 -2.17368 -0.00000 -0.00206 -0.00004 -0.00210 -2.17578 D19 -0.12677 -0.00001 -0.00219 -0.00005 -0.00225 -0.12902 D20 -1.10319 -0.00000 -0.00200 -0.00005 -0.00205 -1.10524 D21 0.98340 -0.00000 -0.00193 -0.00006 -0.00199 0.98141 D22 3.03032 -0.00001 -0.00206 -0.00007 -0.00214 3.02818 D23 3.06689 -0.00000 -0.00095 0.00026 -0.00069 3.06620 D24 -1.08516 -0.00000 -0.00102 0.00024 -0.00078 -1.08594 D25 0.92907 -0.00000 -0.00116 0.00025 -0.00091 0.92815 D26 0.96604 -0.00000 -0.00085 0.00024 -0.00061 0.96543 D27 3.09718 -0.00000 -0.00092 0.00022 -0.00070 3.09648 D28 -1.17178 -0.00000 -0.00106 0.00023 -0.00083 -1.17262 D29 -1.05164 0.00001 -0.00102 0.00033 -0.00069 -1.05232 D30 1.07950 0.00001 -0.00108 0.00031 -0.00077 1.07873 D31 3.09373 0.00000 -0.00123 0.00032 -0.00091 3.09282 D32 -1.90386 -0.00001 -0.00354 0.00040 -0.00314 -1.90701 D33 1.23208 -0.00001 -0.00317 0.00033 -0.00284 1.22925 D34 2.26366 -0.00000 -0.00361 0.00047 -0.00313 2.26053 D35 -0.88358 -0.00000 -0.00324 0.00041 -0.00283 -0.88640 D36 0.22414 0.00000 -0.00321 0.00040 -0.00280 0.22133 D37 -2.92310 0.00000 -0.00284 0.00034 -0.00250 -2.92560 D38 3.12528 0.00001 0.00068 -0.00004 0.00064 3.12592 D39 -0.01567 -0.00000 0.00061 -0.00015 0.00046 -0.01521 D40 -0.01016 0.00000 0.00028 0.00003 0.00031 -0.00986 D41 3.13207 -0.00000 0.00020 -0.00008 0.00013 3.13220 D42 3.08380 -0.00000 -0.00043 -0.00062 -0.00105 3.08275 D43 -1.08278 0.00000 -0.00055 -0.00055 -0.00110 -1.08388 D44 0.96962 -0.00001 -0.00041 -0.00070 -0.00111 0.96850 D45 -0.06372 -0.00000 -0.00004 -0.00069 -0.00073 -0.06445 D46 2.05288 0.00000 -0.00015 -0.00062 -0.00078 2.05211 D47 -2.17791 -0.00001 -0.00002 -0.00077 -0.00079 -2.17869 D48 -3.13435 -0.00001 -0.00014 -0.00027 -0.00041 -3.13476 D49 0.00600 -0.00001 -0.00003 -0.00029 -0.00032 0.00568 D50 0.00661 -0.00001 -0.00007 -0.00017 -0.00023 0.00638 D51 -3.13623 -0.00001 0.00005 -0.00019 -0.00014 -3.13637 D52 3.14156 0.00000 0.00012 0.00003 0.00014 -3.14149 D53 0.00031 0.00000 0.00009 0.00002 0.00011 0.00042 D54 0.00117 0.00000 0.00001 0.00004 0.00005 0.00122 D55 -3.14007 0.00000 -0.00002 0.00004 0.00001 -3.14006 D56 3.14031 0.00001 -0.00002 0.00020 0.00018 3.14049 D57 -0.00071 -0.00001 -0.00016 -0.00031 -0.00047 -0.00118 D58 -0.00162 0.00001 0.00001 0.00021 0.00021 -0.00141 D59 3.14054 -0.00001 -0.00013 -0.00031 -0.00044 3.14011 D60 -3.14076 -0.00001 -0.00034 -0.00028 -0.00062 -3.14139 D61 -1.02983 -0.00001 -0.00041 -0.00028 -0.00069 -1.03051 D62 1.03175 -0.00002 -0.00030 -0.00038 -0.00068 1.03107 D63 0.00026 0.00001 -0.00020 0.00022 0.00002 0.00028 D64 2.11120 0.00001 -0.00028 0.00023 -0.00005 2.11116 D65 -2.11041 0.00000 -0.00016 0.00013 -0.00004 -2.11044 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.021060 0.001800 NO RMS Displacement 0.004504 0.001200 NO Predicted change in Energy=-2.428449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078498 -0.003585 -0.113918 2 6 0 -0.187401 0.058364 1.391727 3 6 0 0.894132 -0.128978 2.164232 4 6 0 0.992379 -0.115495 3.666058 5 6 0 1.404675 -1.502557 4.231686 6 6 0 1.617488 -1.514242 5.728736 7 6 0 2.869804 -1.640087 6.231663 8 6 0 3.251224 -1.651736 7.624528 9 6 0 4.522400 -1.773233 8.069023 10 6 0 4.833164 -1.776691 9.517059 11 6 0 6.299367 -1.921004 9.893889 12 1 0 6.405037 -1.910613 10.980332 13 1 0 6.708850 -2.857819 9.494399 14 1 0 6.890207 -1.103932 9.460049 15 8 0 3.964172 -1.669653 10.374152 16 1 0 5.349975 -1.871450 7.367753 17 1 0 2.484234 -1.556969 8.390183 18 1 0 3.689090 -1.744374 5.519355 19 6 0 0.375003 -1.372894 6.569767 20 1 0 0.566553 -1.444754 7.641692 21 1 0 -0.117616 -0.409404 6.384145 22 1 0 -0.353611 -2.150423 6.303022 23 1 0 0.621812 -2.226543 3.963654 24 1 0 2.321858 -1.828714 3.726221 25 1 0 1.752808 0.616432 3.974864 26 1 0 0.051075 0.205131 4.122573 27 1 0 1.839063 -0.333677 1.656565 28 6 0 -1.578281 0.346384 1.902695 29 1 0 -1.645263 0.373400 2.992751 30 1 0 -1.938870 1.311705 1.520872 31 1 0 -2.286622 -0.412224 1.541783 32 1 0 0.944834 -0.211012 -0.442181 33 1 0 -0.733292 -0.784268 -0.526306 34 1 0 -0.397723 0.942660 -0.573211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510849 0.000000 3 C 2.480263 1.342228 0.000000 4 C 3.930333 2.568012 1.505096 0.000000 5 C 4.830217 3.610616 2.534115 1.553662 0.000000 6 C 6.268577 4.953823 3.892029 2.569416 1.512146 7 C 7.185891 5.971283 4.767675 3.525824 2.483027 8 C 8.584114 7.320956 6.139178 4.809564 3.865666 9 C 9.553033 8.373963 7.122812 5.881772 4.951629 10 C 10.955548 9.725971 8.502646 7.193428 6.305938 11 C 12.021226 10.875790 9.600808 8.379133 7.496242 12 H 12.990588 11.801629 10.548360 9.274585 8.409182 13 H 12.105144 11.032483 9.746223 8.612081 7.593889 14 H 11.892622 10.795429 9.493808 8.326567 7.588527 15 O 11.363036 10.045177 8.899529 7.499700 6.656489 16 H 9.430411 8.372551 7.068761 5.981185 5.053355 17 H 9.016670 7.663245 6.582556 5.159539 4.296686 18 H 6.997059 5.942589 4.655979 3.655162 2.633461 19 C 6.837566 5.401564 4.607120 3.223931 2.558057 20 H 7.914705 6.472239 5.642796 4.213541 3.511970 21 H 6.510841 5.014770 4.348556 2.950673 2.854021 22 H 6.772128 5.387688 4.772073 3.592520 2.793158 23 H 4.696656 3.534181 2.777023 2.163888 1.099487 24 H 4.882568 3.912455 2.714279 2.169391 1.096859 25 H 4.522858 3.278483 2.138071 1.099696 2.162699 26 H 4.243608 2.745165 2.158118 1.094194 2.181820 27 H 2.630706 2.080959 1.092027 2.191470 2.861157 28 C 2.537431 1.509500 2.531244 3.151360 4.211983 29 H 3.499752 2.188124 2.717969 2.765776 3.788970 30 H 2.804196 2.157588 3.242743 3.902684 5.142750 31 H 2.790008 2.156548 3.253440 3.918219 4.695751 32 H 1.094527 2.172035 2.608196 4.109624 4.870788 33 H 1.099220 2.164919 3.211994 4.582697 5.265484 34 H 1.099197 2.164993 3.211058 4.585136 5.684607 6 7 8 9 10 6 C 0.000000 7 C 1.355385 0.000000 8 C 2.506397 1.444192 0.000000 9 C 3.739322 2.474811 1.352119 0.000000 10 C 4.976027 3.829787 2.469781 1.481011 0.000000 11 C 6.279645 5.025208 3.809682 2.551389 1.520716 12 H 7.117373 5.926290 4.612480 3.469714 2.151717 13 H 6.473591 5.183299 4.111718 2.826409 2.165075 14 H 6.472451 5.183973 4.112350 2.826558 2.165013 15 O 5.206820 4.284709 2.840607 2.374020 1.225240 16 H 4.092119 2.737788 2.125786 1.089177 2.212597 17 H 2.799353 2.194261 1.087879 2.074616 2.614497 18 H 2.094835 1.090636 2.152222 2.682544 4.158315 19 C 1.507010 2.531745 3.076186 4.428198 5.359550 20 H 2.183734 2.707638 2.692693 3.992397 4.672382 21 H 2.158892 3.234580 3.798819 5.121386 6.016215 22 H 2.149363 3.264343 3.871679 5.199664 6.113292 23 H 2.148082 3.246731 4.543810 5.681032 6.984136 24 H 2.145949 2.571588 4.011464 4.868818 6.312144 25 H 2.762996 3.381227 4.550811 5.490289 6.777282 26 H 2.826598 3.974711 5.094370 6.283402 7.476394 27 H 4.245634 4.868332 6.272804 7.098749 8.534301 28 C 5.321039 6.517015 7.749579 8.929427 10.178045 29 H 4.657719 5.910204 7.037764 8.271435 9.442430 30 H 6.191912 7.350372 8.542463 9.702738 10.924176 31 H 5.829845 7.077525 8.318890 9.529952 10.777669 32 H 6.342798 7.091400 8.512750 9.363765 10.805411 33 H 6.721947 7.706158 9.113998 10.123242 11.525602 34 H 7.057760 7.978322 9.340698 10.308826 11.686342 11 12 13 14 15 11 C 0.000000 12 H 1.091619 0.000000 13 H 1.097676 1.788155 0.000000 14 H 1.097686 1.788123 1.763573 0.000000 15 O 2.397283 2.526526 3.117525 3.117259 0.000000 16 H 2.699104 3.763696 2.709628 2.709077 3.316566 17 H 4.116903 4.712391 4.556191 4.556583 2.477710 18 H 5.097185 6.101333 5.114654 5.117263 4.863158 19 C 6.815299 7.490229 7.132747 7.132597 5.238659 20 H 6.177731 6.741768 6.569405 6.588716 4.365860 21 H 7.468662 8.119333 7.891074 7.684604 5.845458 22 H 7.563668 8.222776 7.782265 7.970875 5.953864 23 H 8.215575 9.098311 8.248616 8.412097 7.250930 24 H 7.339566 8.324733 7.319606 7.366947 6.849634 25 H 7.883187 8.780989 8.191339 7.709719 7.146132 26 H 8.767537 9.585305 9.086482 8.773598 7.609822 27 H 9.500917 10.500832 9.566491 9.327471 9.071783 28 C 11.448037 12.297596 11.686634 11.442565 10.322247 29 H 10.770661 11.568297 11.068125 10.810305 9.493414 30 H 12.183036 13.018659 12.479788 12.116865 11.050564 31 H 12.072834 12.918062 12.253308 12.140494 10.893315 32 H 11.765604 12.774046 11.788345 11.584426 11.324182 33 H 12.622635 13.587755 12.653047 12.567705 11.902523 34 H 12.751932 13.707774 12.895882 12.568563 12.070422 16 17 18 19 20 16 H 0.000000 17 H 3.058878 0.000000 18 H 2.488225 3.119046 0.000000 19 C 5.063169 2.792249 3.496359 0.000000 20 H 4.810222 2.061633 3.787390 1.091274 0.000000 21 H 5.744530 3.480046 4.125654 1.097926 1.766766 22 H 5.808818 3.572365 4.137927 1.098446 1.771075 23 H 5.836909 4.848825 3.472878 2.753444 3.760613 24 H 4.736252 4.674693 2.256494 3.476172 4.308067 25 H 5.535419 4.975309 3.421702 3.548138 4.370506 26 H 6.551468 5.218981 4.357376 2.929821 3.920720 27 H 6.878148 6.874176 4.509303 5.230965 6.218965 28 C 9.098702 7.887603 6.722848 5.343481 6.383148 29 H 8.550635 7.064796 6.270886 4.463862 5.459896 30 H 9.871462 8.659132 7.549928 6.168664 7.165169 31 H 9.715395 8.424494 7.301017 5.769555 6.812901 32 H 9.119068 9.065981 6.739588 7.130363 8.186221 33 H 10.025182 9.510695 7.551773 7.206181 8.297110 34 H 10.198734 9.741471 7.812909 7.548578 8.608961 21 22 23 24 25 21 H 0.000000 22 H 1.758812 0.000000 23 H 3.115691 2.535722 0.000000 24 H 3.876860 3.728477 1.762044 0.000000 25 H 3.217991 4.184830 3.059703 2.522772 0.000000 26 H 2.349643 3.235238 2.502806 3.074098 1.756953 27 H 5.117064 5.449582 3.222934 2.598403 2.506922 28 C 4.773693 5.205453 3.963321 4.823627 3.932297 29 H 3.801058 4.358433 3.583572 4.596231 3.545490 30 H 5.470887 6.112964 5.004346 5.734074 4.487089 31 H 5.305947 5.424691 4.197167 5.293043 4.826491 32 H 6.911359 7.137579 4.855728 4.678539 4.565936 33 H 6.947943 6.974974 4.906751 5.339362 5.329464 34 H 7.093049 7.540006 5.627295 5.793250 5.041448 26 27 28 29 30 26 H 0.000000 27 H 3.093285 0.000000 28 C 2.757283 3.493036 0.000000 29 H 2.045085 3.798142 1.092446 0.000000 30 H 3.457345 4.122921 1.098935 1.770042 0.000000 31 H 3.536444 4.128029 1.098859 1.770270 1.758778 32 H 4.670006 2.284606 3.489304 4.341531 3.806309 33 H 4.817283 3.403670 2.809347 3.815187 3.168195 34 H 4.774490 3.406486 2.807023 3.820537 2.626122 31 32 33 34 31 H 0.000000 32 H 3.797223 0.000000 33 H 2.613091 1.775332 0.000000 34 H 3.142746 1.774989 1.759854 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.908344 -1.238196 0.104759 2 6 0 -4.734537 -0.334687 -0.192754 3 6 0 -3.486380 -0.826412 -0.236163 4 6 0 -2.196481 -0.098858 -0.504750 5 6 0 -1.249058 -0.126562 0.726300 6 6 0 0.102540 0.502225 0.472540 7 6 0 1.207291 -0.279370 0.397019 8 6 0 2.562479 0.151255 0.144595 9 6 0 3.628184 -0.677793 0.072626 10 6 0 4.989828 -0.157999 -0.190305 11 6 0 6.107629 -1.187510 -0.246944 12 1 0 7.059033 -0.690318 -0.445092 13 1 0 6.171791 -1.738234 0.700409 14 1 0 5.909625 -1.927361 -1.033283 15 8 0 5.215503 1.034967 -0.354971 16 1 0 3.507511 -1.751899 0.206944 17 1 0 2.769179 1.209134 -0.002534 18 1 0 1.074239 -1.352392 0.539880 19 6 0 0.109939 2.000599 0.311606 20 1 0 1.110495 2.418499 0.188613 21 1 0 -0.486627 2.305307 -0.558281 22 1 0 -0.351286 2.477989 1.186793 23 1 0 -1.750266 0.395256 1.554170 24 1 0 -1.117484 -1.168118 1.044024 25 1 0 -1.675022 -0.579869 -1.345012 26 1 0 -2.380259 0.936647 -0.806771 27 1 0 -3.364741 -1.893756 -0.039943 28 6 0 -5.106207 1.109011 -0.429798 29 1 0 -4.246732 1.753330 -0.628781 30 1 0 -5.794953 1.196677 -1.281620 31 1 0 -5.637982 1.518327 0.440356 32 1 0 -5.596360 -2.274706 0.266944 33 1 0 -6.450004 -0.901511 1.000041 34 1 0 -6.635484 -1.226962 -0.719484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2692528 0.1648051 0.1570671 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.3881312315 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000410 -0.000010 -0.000014 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620539078 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0099 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 0.000017528 0.000002406 -0.000001781 2 6 -0.000015955 0.000010219 -0.000006023 3 6 0.000018615 -0.000003737 0.000010153 4 6 -0.000012053 0.000017745 -0.000016381 5 6 0.000022746 -0.000034830 0.000008571 6 6 -0.000025251 0.000003473 0.000027326 7 6 -0.000007525 0.000011965 -0.000115895 8 6 0.000012646 -0.000008698 0.000085409 9 6 0.000000966 -0.000010205 0.000104606 10 6 0.000105825 0.000008146 -0.000219065 11 6 -0.000011193 0.000000863 0.000050215 12 1 -0.000022785 -0.000000015 -0.000010487 13 1 0.000008106 0.000004344 -0.000011287 14 1 0.000002929 -0.000009825 -0.000012275 15 8 -0.000084203 0.000002472 0.000094286 16 1 -0.000002578 0.000001911 -0.000003943 17 1 0.000004307 0.000008971 -0.000001595 18 1 0.000001302 0.000003917 0.000014196 19 6 0.000013947 -0.000006159 0.000022593 20 1 0.000003867 -0.000005843 -0.000010464 21 1 -0.000003205 -0.000001340 -0.000005291 22 1 -0.000004833 0.000007118 -0.000008048 23 1 -0.000002029 0.000006386 -0.000005418 24 1 -0.000004090 0.000003276 0.000004073 25 1 -0.000000483 -0.000006203 -0.000000255 26 1 0.000005291 -0.000002747 0.000004182 27 1 -0.000004409 0.000000903 -0.000001470 28 6 -0.000001564 -0.000005741 0.000019151 29 1 0.000004945 0.000006039 -0.000009216 30 1 -0.000006724 -0.000007685 -0.000010092 31 1 -0.000000960 -0.000001535 0.000000433 32 1 -0.000004608 -0.000001940 0.000005971 33 1 -0.000006111 0.000006560 -0.000002916 34 1 -0.000002461 -0.000000210 0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219065 RMS 0.000034138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126123 RMS 0.000017038 Search for a local minimum. Step number 16 out of a maximum of 165 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 6 7 8 9 10 11 12 13 14 15 16 DE= -3.64D-07 DEPred=-2.43D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.13D-02 DXMaxT set to 8.11D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00113 0.00186 0.00314 0.00487 Eigenvalues --- 0.00569 0.00615 0.01230 0.01269 0.01556 Eigenvalues --- 0.02383 0.02634 0.02714 0.02724 0.02790 Eigenvalues --- 0.02812 0.02818 0.02870 0.02874 0.03974 Eigenvalues --- 0.04168 0.05393 0.05475 0.06800 0.06835 Eigenvalues --- 0.06975 0.07175 0.07202 0.07216 0.07263 Eigenvalues --- 0.07331 0.09178 0.09418 0.12802 0.12957 Eigenvalues --- 0.14733 0.15966 0.15996 0.15997 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16011 0.16031 Eigenvalues --- 0.16072 0.16091 0.16137 0.16219 0.16259 Eigenvalues --- 0.16418 0.20908 0.21611 0.21963 0.22096 Eigenvalues --- 0.22457 0.23063 0.24352 0.24991 0.25050 Eigenvalues --- 0.25800 0.25993 0.27677 0.29085 0.30460 Eigenvalues --- 0.30849 0.31216 0.31300 0.31580 0.31730 Eigenvalues --- 0.32031 0.32056 0.32100 0.32142 0.32160 Eigenvalues --- 0.32179 0.32193 0.32206 0.32224 0.32237 Eigenvalues --- 0.32244 0.32299 0.32376 0.32731 0.33152 Eigenvalues --- 0.33211 0.33296 0.33424 0.34138 0.34893 Eigenvalues --- 0.38680 0.56249 0.56924 0.58886 0.60233 Eigenvalues --- 0.99170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.41015806D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.75080 -1.27861 -2.00000 1.95813 -0.43032 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00461902 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85509 -0.00000 0.00001 -0.00001 -0.00000 2.85509 R2 2.06836 -0.00001 -0.00005 0.00002 -0.00003 2.06833 R3 2.07722 0.00000 -0.00001 0.00000 -0.00000 2.07722 R4 2.07718 -0.00000 -0.00002 0.00002 0.00000 2.07718 R5 2.53644 0.00002 0.00003 0.00000 0.00003 2.53647 R6 2.85254 0.00000 0.00002 -0.00002 0.00000 2.85254 R7 2.84422 -0.00000 0.00013 -0.00011 0.00002 2.84424 R8 2.06363 -0.00000 -0.00004 0.00001 -0.00002 2.06361 R9 2.93599 0.00002 -0.00019 0.00017 -0.00001 2.93598 R10 2.07812 -0.00000 -0.00003 0.00001 -0.00002 2.07810 R11 2.06773 -0.00000 -0.00002 0.00001 -0.00001 2.06772 R12 2.85754 0.00000 0.00003 -0.00005 -0.00001 2.85753 R13 2.07773 -0.00000 0.00005 -0.00001 0.00004 2.07777 R14 2.07276 -0.00001 -0.00004 0.00001 -0.00003 2.07273 R15 2.56131 -0.00001 0.00006 -0.00004 0.00002 2.56133 R16 2.84784 -0.00001 -0.00012 0.00009 -0.00003 2.84780 R17 2.72913 0.00008 -0.00008 0.00020 0.00012 2.72925 R18 2.06100 -0.00001 -0.00005 0.00001 -0.00004 2.06096 R19 2.55513 -0.00001 0.00012 -0.00009 0.00003 2.55516 R20 2.05579 -0.00000 0.00002 -0.00003 -0.00001 2.05578 R21 2.79871 -0.00011 -0.00082 0.00036 -0.00046 2.79825 R22 2.05825 0.00000 0.00001 -0.00001 0.00001 2.05825 R23 2.87374 -0.00002 0.00001 -0.00007 -0.00006 2.87368 R24 2.31537 0.00013 0.00036 -0.00013 0.00024 2.31560 R25 2.06286 -0.00001 -0.00010 0.00003 -0.00006 2.06280 R26 2.07431 0.00000 -0.00001 0.00002 0.00002 2.07432 R27 2.07433 -0.00000 -0.00002 0.00001 -0.00000 2.07432 R28 2.06221 -0.00001 -0.00004 0.00000 -0.00004 2.06217 R29 2.07478 0.00000 0.00001 0.00001 0.00001 2.07479 R30 2.07576 -0.00000 -0.00001 -0.00000 -0.00001 2.07575 R31 2.06442 -0.00001 -0.00007 0.00003 -0.00004 2.06439 R32 2.07669 -0.00000 -0.00002 0.00000 -0.00002 2.07667 R33 2.07654 0.00000 -0.00000 0.00002 0.00002 2.07656 A1 1.95416 -0.00001 -0.00005 0.00003 -0.00003 1.95413 A2 1.93912 0.00000 0.00006 -0.00002 0.00004 1.93916 A3 1.93925 -0.00000 -0.00005 0.00001 -0.00004 1.93922 A4 1.88581 0.00000 0.00007 -0.00002 0.00004 1.88585 A5 1.88531 0.00000 0.00007 -0.00003 0.00005 1.88535 A6 1.85629 -0.00000 -0.00010 0.00003 -0.00007 1.85622 A7 2.10569 -0.00001 -0.00006 0.00002 -0.00005 2.10565 A8 1.99498 0.00000 0.00001 0.00003 0.00003 1.99501 A9 2.18250 0.00001 0.00006 -0.00004 0.00001 2.18252 A10 2.24674 0.00000 -0.00008 0.00002 -0.00006 2.24669 A11 2.04411 -0.00001 -0.00001 0.00000 -0.00001 2.04410 A12 1.99223 0.00000 0.00009 -0.00002 0.00006 1.99230 A13 1.95260 0.00001 0.00016 -0.00009 0.00007 1.95267 A14 1.90848 -0.00000 -0.00016 0.00007 -0.00009 1.90839 A15 1.94204 0.00000 -0.00006 0.00005 -0.00001 1.94204 A16 1.88438 -0.00001 0.00006 -0.00002 0.00004 1.88442 A17 1.91559 -0.00001 0.00002 -0.00006 -0.00004 1.91555 A18 1.85739 0.00000 -0.00004 0.00005 0.00002 1.85740 A19 1.98742 -0.00001 0.00032 -0.00015 0.00017 1.98759 A20 1.88616 -0.00000 -0.00013 0.00000 -0.00013 1.88604 A21 1.89610 0.00000 0.00015 -0.00004 0.00011 1.89621 A22 1.91396 0.00001 -0.00018 0.00010 -0.00008 1.91388 A23 1.91373 0.00000 -0.00008 0.00004 -0.00004 1.91369 A24 1.86215 0.00000 -0.00011 0.00007 -0.00004 1.86210 A25 2.09221 -0.00002 -0.00007 -0.00002 -0.00009 2.09211 A26 2.02167 0.00002 0.00018 -0.00006 0.00013 2.02180 A27 2.16929 0.00000 -0.00011 0.00008 -0.00003 2.16926 A28 2.21760 -0.00002 -0.00026 0.00011 -0.00014 2.21746 A29 2.04948 0.00002 0.00007 0.00007 0.00014 2.04962 A30 2.01610 -0.00000 0.00019 -0.00019 0.00000 2.01610 A31 2.17253 -0.00000 0.00013 -0.00013 0.00001 2.17254 A32 2.08505 0.00000 0.00003 0.00001 0.00004 2.08509 A33 2.02560 -0.00000 -0.00017 0.00012 -0.00005 2.02555 A34 2.11636 -0.00001 0.00005 -0.00006 -0.00001 2.11635 A35 2.10688 0.00000 -0.00027 0.00017 -0.00010 2.10679 A36 2.05994 0.00001 0.00021 -0.00011 0.00011 2.06005 A37 2.03176 0.00006 0.00050 -0.00012 0.00038 2.03214 A38 2.13522 -0.00002 -0.00007 -0.00001 -0.00008 2.13514 A39 2.11620 -0.00004 -0.00043 0.00013 -0.00030 2.11591 A40 1.91670 -0.00003 -0.00040 0.00013 -0.00028 1.91643 A41 1.92888 0.00001 -0.00001 0.00003 0.00003 1.92891 A42 1.92878 0.00001 0.00012 -0.00002 0.00010 1.92888 A43 1.91158 0.00001 0.00020 -0.00008 0.00012 1.91170 A44 1.91152 0.00002 0.00027 -0.00007 0.00019 1.91171 A45 1.86569 -0.00001 -0.00015 0.00000 -0.00015 1.86554 A46 1.97936 -0.00001 -0.00009 0.00002 -0.00007 1.97929 A47 1.93679 -0.00000 -0.00012 0.00009 -0.00004 1.93676 A48 1.92300 0.00000 0.00007 -0.00001 0.00006 1.92306 A49 1.87823 0.00001 0.00013 -0.00007 0.00006 1.87829 A50 1.88426 0.00001 0.00015 -0.00007 0.00007 1.88433 A51 1.85720 -0.00001 -0.00013 0.00005 -0.00009 1.85711 A52 1.98120 -0.00000 -0.00001 -0.00000 -0.00001 1.98118 A53 1.93086 0.00000 0.00002 0.00001 0.00003 1.93089 A54 1.92950 -0.00000 -0.00006 0.00002 -0.00004 1.92946 A55 1.88057 0.00000 0.00009 -0.00001 0.00008 1.88065 A56 1.88102 0.00000 0.00008 -0.00005 0.00003 1.88105 A57 1.85541 -0.00001 -0.00012 0.00004 -0.00009 1.85533 D1 0.00130 0.00000 0.00101 0.00010 0.00110 0.00240 D2 3.13850 0.00000 0.00129 0.00003 0.00132 3.13982 D3 2.11165 0.00001 0.00110 0.00007 0.00117 2.11282 D4 -1.03433 0.00001 0.00138 0.00000 0.00139 -1.03295 D5 -2.10849 0.00000 0.00098 0.00010 0.00109 -2.10741 D6 1.02870 0.00000 0.00127 0.00004 0.00131 1.03001 D7 -3.13453 -0.00000 0.00005 0.00000 0.00005 -3.13448 D8 -0.00893 -0.00000 0.00004 -0.00016 -0.00012 -0.00905 D9 0.01196 -0.00000 -0.00027 0.00008 -0.00020 0.01176 D10 3.13756 -0.00000 -0.00028 -0.00008 -0.00036 3.13719 D11 3.12642 0.00001 0.00282 0.00028 0.00309 3.12952 D12 -1.04024 0.00001 0.00294 0.00026 0.00321 -1.03703 D13 1.01032 0.00000 0.00277 0.00033 0.00310 1.01342 D14 -0.01979 0.00001 0.00312 0.00020 0.00333 -0.01646 D15 2.09674 0.00001 0.00325 0.00019 0.00344 2.10017 D16 -2.13589 0.00000 0.00307 0.00026 0.00333 -2.13256 D17 2.02075 -0.00000 -0.00166 -0.00044 -0.00210 2.01865 D18 -2.17578 -0.00000 -0.00158 -0.00048 -0.00206 -2.17784 D19 -0.12902 -0.00000 -0.00176 -0.00034 -0.00210 -0.13111 D20 -1.10524 -0.00000 -0.00165 -0.00029 -0.00194 -1.10718 D21 0.98141 -0.00000 -0.00157 -0.00033 -0.00190 0.97951 D22 3.02818 0.00000 -0.00175 -0.00019 -0.00194 3.02624 D23 3.06620 -0.00000 -0.00050 -0.00005 -0.00055 3.06564 D24 -1.08594 -0.00000 -0.00061 -0.00002 -0.00064 -1.08657 D25 0.92815 -0.00000 -0.00074 0.00004 -0.00070 0.92745 D26 0.96543 -0.00000 -0.00045 -0.00007 -0.00052 0.96491 D27 3.09648 -0.00000 -0.00056 -0.00004 -0.00060 3.09588 D28 -1.17262 -0.00000 -0.00068 0.00002 -0.00066 -1.17328 D29 -1.05232 0.00000 -0.00045 -0.00009 -0.00054 -1.05286 D30 1.07873 0.00000 -0.00056 -0.00006 -0.00062 1.07811 D31 3.09282 0.00000 -0.00068 -0.00000 -0.00068 3.09214 D32 -1.90701 -0.00000 -0.00322 0.00005 -0.00316 -1.91017 D33 1.22925 -0.00000 -0.00303 -0.00004 -0.00307 1.22618 D34 2.26053 0.00000 -0.00314 0.00008 -0.00305 2.25748 D35 -0.88640 0.00000 -0.00295 -0.00001 -0.00296 -0.88936 D36 0.22133 -0.00000 -0.00285 -0.00008 -0.00293 0.21840 D37 -2.92560 -0.00000 -0.00267 -0.00017 -0.00284 -2.92844 D38 3.12592 -0.00000 0.00063 -0.00025 0.00039 3.12630 D39 -0.01521 -0.00000 0.00033 -0.00009 0.00024 -0.01497 D40 -0.00986 -0.00000 0.00043 -0.00015 0.00028 -0.00958 D41 3.13220 -0.00000 0.00013 0.00001 0.00014 3.13234 D42 3.08275 -0.00000 -0.00279 -0.00037 -0.00316 3.07959 D43 -1.08388 0.00000 -0.00277 -0.00039 -0.00316 -1.08704 D44 0.96850 -0.00001 -0.00297 -0.00028 -0.00325 0.96525 D45 -0.06445 -0.00000 -0.00259 -0.00047 -0.00306 -0.06751 D46 2.05211 0.00000 -0.00258 -0.00048 -0.00306 2.04905 D47 -2.17869 -0.00001 -0.00277 -0.00038 -0.00315 -2.18185 D48 -3.13476 -0.00001 -0.00061 0.00007 -0.00054 -3.13530 D49 0.00568 -0.00001 -0.00057 -0.00003 -0.00060 0.00508 D50 0.00638 -0.00001 -0.00032 -0.00008 -0.00040 0.00598 D51 -3.13637 -0.00001 -0.00027 -0.00018 -0.00045 -3.13682 D52 -3.14149 -0.00000 0.00013 -0.00009 0.00004 -3.14145 D53 0.00042 -0.00000 0.00011 -0.00009 0.00002 0.00043 D54 0.00122 0.00000 0.00009 0.00000 0.00010 0.00132 D55 -3.14006 0.00000 0.00007 0.00000 0.00007 -3.13999 D56 3.14049 -0.00001 0.00002 -0.00038 -0.00036 3.14013 D57 -0.00118 0.00000 -0.00037 0.00034 -0.00004 -0.00122 D58 -0.00141 -0.00001 0.00005 -0.00038 -0.00033 -0.00174 D59 3.14011 0.00000 -0.00035 0.00034 -0.00001 3.14009 D60 -3.14139 0.00000 -0.00042 0.00031 -0.00010 -3.14149 D61 -1.03051 0.00001 -0.00044 0.00032 -0.00012 -1.03063 D62 1.03107 -0.00000 -0.00056 0.00033 -0.00023 1.03085 D63 0.00028 -0.00000 -0.00002 -0.00040 -0.00042 -0.00014 D64 2.11116 -0.00000 -0.00005 -0.00039 -0.00043 2.11072 D65 -2.11044 -0.00001 -0.00017 -0.00037 -0.00054 -2.11098 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.022096 0.001800 NO RMS Displacement 0.004619 0.001200 NO Predicted change in Energy=-1.327702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078254 -0.003709 -0.114294 2 6 0 -0.188172 0.057288 1.391315 3 6 0 0.893746 -0.126042 2.164270 4 6 0 0.991142 -0.112739 3.666163 5 6 0 1.405748 -1.499109 4.231781 6 6 0 1.618528 -1.510722 5.728829 7 6 0 2.870712 -1.638268 6.231685 8 6 0 3.252002 -1.650551 7.624648 9 6 0 4.522925 -1.774355 8.069276 10 6 0 4.833473 -1.778361 9.517108 11 6 0 6.299151 -1.925786 9.894657 12 1 0 6.404028 -1.915351 10.981142 13 1 0 6.706804 -2.863589 9.495589 14 1 0 6.892082 -1.110214 9.460855 15 8 0 3.964431 -1.669683 10.374122 16 1 0 5.350323 -1.874099 7.368008 17 1 0 2.485160 -1.554292 8.390256 18 1 0 3.689894 -1.743699 5.519461 19 6 0 0.376349 -1.367491 6.569962 20 1 0 0.567544 -1.442508 7.641714 21 1 0 -0.113196 -0.402012 6.386515 22 1 0 -0.354718 -2.142017 6.301221 23 1 0 0.624006 -2.224309 3.963673 24 1 0 2.323426 -1.823858 3.726340 25 1 0 1.749995 0.620595 3.975471 26 1 0 0.048985 0.205989 4.122230 27 1 0 1.839680 -0.326925 1.656975 28 6 0 -1.580486 0.339318 1.901722 29 1 0 -1.647477 0.368726 2.991696 30 1 0 -1.946228 1.301710 1.517437 31 1 0 -2.284861 -0.423917 1.542781 32 1 0 0.945846 -0.208062 -0.442041 33 1 0 -0.730612 -0.786035 -0.527424 34 1 0 -0.399955 0.941821 -0.573331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510849 0.000000 3 C 2.480243 1.342243 0.000000 4 C 3.930312 2.567999 1.505106 0.000000 5 C 4.829788 3.609875 2.534179 1.553655 0.000000 6 C 6.268352 4.953468 3.892136 2.569545 1.512138 7 C 7.186072 5.971671 4.768552 3.527311 2.482962 8 C 8.584516 7.321608 6.140132 4.811024 3.865635 9 C 9.553892 8.375232 7.124393 5.884035 4.951658 10 C 10.956202 9.727026 8.503872 7.195232 6.305709 11 C 12.022677 10.877718 9.602935 8.381899 7.496373 12 H 12.991654 11.803101 10.549980 9.276728 8.408920 13 H 12.106435 11.034105 9.748541 8.614997 7.594121 14 H 11.895101 10.798636 9.496778 8.330337 7.589092 15 O 11.363347 10.045763 8.900203 7.500749 6.656148 16 H 9.431472 8.374129 7.070762 5.984021 5.053337 17 H 9.016805 7.663489 6.582962 5.160157 4.296636 18 H 6.997550 5.943445 4.657528 3.657596 2.633490 19 C 6.837094 5.400654 4.606411 3.222488 2.558139 20 H 7.914724 6.472092 5.642861 4.213398 3.511898 21 H 6.513093 5.016831 4.349419 2.950179 2.855467 22 H 6.768134 5.382551 4.768352 3.587874 2.791980 23 H 4.696174 3.533036 2.777290 2.163800 1.099508 24 H 4.881749 3.911416 2.714153 2.169453 1.096843 25 H 4.523100 3.278973 2.138008 1.099686 2.162718 26 H 4.243619 2.745223 2.158118 1.094188 2.181781 27 H 2.630653 2.080956 1.092014 2.191513 2.862157 28 C 2.537458 1.509501 2.531268 3.151330 4.210295 29 H 3.499763 2.188100 2.717948 2.765687 3.787981 30 H 2.802854 2.157603 3.243812 3.904591 5.142761 31 H 2.791341 2.156526 3.252464 3.916348 4.691200 32 H 1.094513 2.172004 2.608122 4.109559 4.870618 33 H 1.099218 2.164947 3.212374 4.583005 5.265220 34 H 1.099197 2.164968 3.210678 4.584818 5.683995 6 7 8 9 10 6 C 0.000000 7 C 1.355395 0.000000 8 C 2.506375 1.444257 0.000000 9 C 3.739347 2.474888 1.352134 0.000000 10 C 4.975797 3.829630 2.469573 1.480768 0.000000 11 C 6.279700 5.025358 3.809700 2.551456 1.520687 12 H 7.116989 5.926082 4.612098 3.469495 2.151466 13 H 6.473738 5.183636 4.111878 2.826681 2.165075 14 H 6.472928 5.184381 4.112640 2.826744 2.165054 15 O 5.206465 4.284506 2.840340 2.373855 1.225365 16 H 4.092096 2.737758 2.125745 1.089180 2.212449 17 H 2.799311 2.194340 1.087873 2.074594 2.614302 18 H 2.094916 1.090614 2.152263 2.682617 4.158143 19 C 1.506993 2.531718 3.076014 4.428043 5.359145 20 H 2.183655 2.707597 2.692561 3.992239 4.672050 21 H 2.158856 3.233575 3.796891 5.119436 6.013692 22 H 2.149387 3.265271 3.873167 5.201211 6.114859 23 H 2.148036 3.245768 4.542939 5.679789 6.982773 24 H 2.145902 2.571132 4.011121 4.868402 6.311529 25 H 2.762980 3.383633 4.553089 5.494012 6.780308 26 H 2.826963 3.976585 5.096370 6.286261 7.478882 27 H 4.246208 4.869355 6.273736 7.100174 8.535289 28 C 5.320065 6.517100 7.750122 8.930731 10.179270 29 H 4.657361 5.910971 7.038936 8.273359 9.444242 30 H 6.192986 7.353265 8.546079 9.707662 10.929132 31 H 5.825855 7.073924 8.315683 9.527054 10.774743 32 H 6.342638 7.091489 8.512966 9.364362 10.805745 33 H 6.721929 7.705932 9.113993 10.123225 11.525466 34 H 7.057369 7.978869 9.341522 10.310529 11.687819 11 12 13 14 15 11 C 0.000000 12 H 1.091586 0.000000 13 H 1.097684 1.788211 0.000000 14 H 1.097684 1.788216 1.763479 0.000000 15 O 2.397164 2.525958 3.117346 3.117404 0.000000 16 H 2.699425 3.763872 2.710301 2.709345 3.316505 17 H 4.116766 4.711750 4.556128 4.556792 2.477354 18 H 5.097422 6.101307 5.115221 5.117607 4.862981 19 C 6.815047 7.489431 7.132479 7.132898 5.238061 20 H 6.177429 6.740913 6.568625 6.589346 4.365375 21 H 7.466401 8.116342 7.889113 7.682906 5.842520 22 H 7.565283 8.223970 7.783941 7.972704 5.955389 23 H 8.214192 9.096647 8.246891 8.411243 7.249821 24 H 7.339272 8.324173 7.319787 7.366585 6.849064 25 H 7.887689 8.784673 8.196414 7.715323 7.147856 26 H 8.770972 9.588083 9.089656 8.778456 7.611505 27 H 9.502770 10.502213 9.569087 9.329569 9.072278 28 C 11.450170 12.299263 11.687797 11.446661 10.322972 29 H 10.773326 11.570437 11.069891 10.814868 9.494674 30 H 12.189373 13.024515 12.485014 12.125634 11.054679 31 H 12.070406 12.915256 12.249457 12.140148 10.890278 32 H 11.766723 12.774808 11.789697 11.586154 11.324203 33 H 12.622851 13.587698 12.652754 12.568862 11.902435 34 H 12.754605 13.709977 12.898462 12.572571 12.071228 16 17 18 19 20 16 H 0.000000 17 H 3.058828 0.000000 18 H 2.488203 3.119089 0.000000 19 C 5.062998 2.792032 3.496379 0.000000 20 H 4.810006 2.061568 3.787313 1.091253 0.000000 21 H 5.742858 3.477669 4.124973 1.097934 1.766794 22 H 5.810104 3.574128 4.138682 1.098440 1.771101 23 H 5.835257 4.848448 3.471475 2.754671 3.760636 24 H 4.735650 4.674498 2.255869 3.476430 4.307981 25 H 5.540323 4.976035 3.425931 3.545529 4.369888 26 H 6.554848 5.220113 4.360019 2.928208 3.920868 27 H 6.879991 6.874602 4.511025 5.230829 6.219321 28 C 9.100309 7.887732 6.723385 5.341804 6.382511 29 H 8.552870 7.065489 6.272119 4.462546 5.459812 30 H 9.876974 8.661962 7.553581 6.168226 7.166348 31 H 9.712484 8.421327 7.297500 5.765841 6.809605 32 H 9.119867 9.065941 6.739992 7.129993 8.186211 33 H 10.024944 9.510858 7.551346 7.206688 8.297649 34 H 10.200979 9.741681 7.814154 7.547331 8.608602 21 22 23 24 25 21 H 0.000000 22 H 1.758757 0.000000 23 H 3.119999 2.535509 0.000000 24 H 3.877538 3.728765 1.762021 0.000000 25 H 3.214085 4.179828 3.059653 2.523141 0.000000 26 H 2.350096 3.228639 2.502427 3.074100 1.756950 27 H 5.117413 5.447841 3.224716 2.599441 2.506245 28 C 4.776597 5.197608 3.960254 4.821731 3.933403 29 H 3.804320 4.350634 3.581648 4.595127 3.545994 30 H 5.474540 6.105469 5.002298 5.733966 4.490870 31 H 5.308330 5.414801 4.190899 5.288106 4.825873 32 H 6.912913 7.134650 4.855837 4.678025 4.565932 33 H 6.952066 6.972114 4.906483 5.338420 5.329923 34 H 7.094193 7.534691 5.626480 5.792491 5.041534 26 27 28 29 30 26 H 0.000000 27 H 3.093231 0.000000 28 C 2.757464 3.493039 0.000000 29 H 2.045134 3.798115 1.092427 0.000000 30 H 3.459252 4.123715 1.098927 1.770071 0.000000 31 H 3.535134 4.127262 1.098868 1.770281 1.758722 32 H 4.669943 2.284499 3.489298 4.341492 3.805661 33 H 4.817797 3.404230 2.808817 3.815536 3.165100 34 H 4.774022 3.405869 2.807588 3.820231 2.625222 31 32 33 34 31 H 0.000000 32 H 3.797839 0.000000 33 H 2.613918 1.775346 0.000000 34 H 3.145797 1.775007 1.759809 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.908416 -1.239003 0.104120 2 6 0 -4.735067 -0.334270 -0.191469 3 6 0 -3.487061 -0.825991 -0.239485 4 6 0 -2.197580 -0.097326 -0.507125 5 6 0 -1.249017 -0.128199 0.722964 6 6 0 0.102499 0.500959 0.469732 7 6 0 1.207486 -0.280400 0.395055 8 6 0 2.562769 0.150737 0.143641 9 6 0 3.628932 -0.677864 0.073040 10 6 0 4.990354 -0.157637 -0.188814 11 6 0 6.109117 -1.186162 -0.243572 12 1 0 7.060088 -0.688017 -0.441221 13 1 0 6.172912 -1.736083 0.704281 14 1 0 5.912553 -1.926938 -1.029399 15 8 0 5.215547 1.035497 -0.353850 16 1 0 3.508526 -1.751951 0.207770 17 1 0 2.769156 1.208617 -0.003874 18 1 0 1.074737 -1.353434 0.537932 19 6 0 0.109692 1.999280 0.308452 20 1 0 1.110478 2.417603 0.189012 21 1 0 -0.483873 2.303417 -0.563695 22 1 0 -0.355047 2.476696 1.181757 23 1 0 -1.749463 0.391759 1.552491 24 1 0 -1.117349 -1.170490 1.038173 25 1 0 -1.676813 -0.575851 -1.349220 26 1 0 -2.381901 0.938973 -0.806051 27 1 0 -3.365226 -1.894209 -0.048275 28 6 0 -5.106934 1.110608 -0.420897 29 1 0 -4.248030 1.755127 -0.621583 30 1 0 -5.799940 1.202147 -1.268838 31 1 0 -5.634091 1.516760 0.453549 32 1 0 -5.596106 -2.276057 0.262047 33 1 0 -6.449071 -0.905711 1.001277 34 1 0 -6.636559 -1.224733 -0.719189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2724792 0.1647790 0.1570320 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.3906185132 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000429 -0.000007 -0.000018 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620539352 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0099 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 -0.000001089 0.000002035 0.000002579 2 6 -0.000002908 0.000004391 -0.000002801 3 6 -0.000002897 -0.000003293 0.000012989 4 6 -0.000002575 0.000025361 -0.000016717 5 6 -0.000000496 -0.000035041 0.000004890 6 6 0.000008516 -0.000001107 0.000004978 7 6 -0.000017699 0.000007365 -0.000039104 8 6 0.000014399 -0.000003401 0.000043110 9 6 -0.000010232 0.000002814 -0.000018489 10 6 0.000003105 -0.000012851 0.000011779 11 6 -0.000011481 0.000005378 -0.000004186 12 1 0.000002580 0.000000089 0.000003256 13 1 0.000000900 -0.000000839 0.000000041 14 1 0.000003009 0.000000852 0.000000317 15 8 0.000006117 0.000004056 -0.000003508 16 1 0.000002231 0.000001650 0.000000973 17 1 -0.000000054 0.000004446 -0.000004084 18 1 0.000003517 0.000002300 0.000003798 19 6 -0.000002795 -0.000003757 -0.000004004 20 1 -0.000000754 -0.000002848 0.000001339 21 1 0.000000277 0.000003247 0.000004200 22 1 0.000001585 0.000000787 -0.000001626 23 1 0.000000359 0.000005688 -0.000002017 24 1 0.000000611 0.000003172 -0.000001011 25 1 0.000002902 -0.000002171 0.000003006 26 1 -0.000000092 -0.000003999 0.000002737 27 1 0.000001168 -0.000000524 -0.000000886 28 6 0.000003501 -0.000001631 -0.000002138 29 1 -0.000000278 0.000002599 0.000002100 30 1 -0.000000206 -0.000002045 -0.000001520 31 1 -0.000002309 -0.000004498 0.000002005 32 1 0.000001235 -0.000001030 -0.000000961 33 1 -0.000000940 0.000000214 -0.000000897 34 1 0.000000795 0.000002591 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043110 RMS 0.000008781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031724 RMS 0.000004113 Search for a local minimum. Step number 17 out of a maximum of 165 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.74D-07 DEPred=-1.33D-07 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.47D-02 DXMaxT set to 8.11D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00114 0.00184 0.00301 0.00449 Eigenvalues --- 0.00488 0.00615 0.01230 0.01272 0.01556 Eigenvalues --- 0.02463 0.02613 0.02688 0.02724 0.02769 Eigenvalues --- 0.02811 0.02822 0.02868 0.02874 0.03979 Eigenvalues --- 0.04171 0.05378 0.05486 0.06801 0.06836 Eigenvalues --- 0.06974 0.07174 0.07207 0.07222 0.07261 Eigenvalues --- 0.07294 0.09215 0.09429 0.12801 0.12944 Eigenvalues --- 0.15405 0.15786 0.15980 0.15997 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16014 0.16016 Eigenvalues --- 0.16060 0.16089 0.16109 0.16219 0.16247 Eigenvalues --- 0.16312 0.20709 0.21839 0.21956 0.22251 Eigenvalues --- 0.22823 0.22994 0.24079 0.24973 0.25007 Eigenvalues --- 0.25314 0.26033 0.27804 0.29041 0.30327 Eigenvalues --- 0.30826 0.31216 0.31292 0.31610 0.31798 Eigenvalues --- 0.32025 0.32057 0.32131 0.32133 0.32144 Eigenvalues --- 0.32171 0.32193 0.32202 0.32224 0.32238 Eigenvalues --- 0.32255 0.32305 0.32401 0.32785 0.33168 Eigenvalues --- 0.33244 0.33298 0.33400 0.34222 0.35372 Eigenvalues --- 0.41733 0.53340 0.56511 0.57574 0.60308 Eigenvalues --- 0.98164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.65922204D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54548 -0.85895 0.30649 0.00698 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074981 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85509 -0.00000 0.00000 -0.00000 -0.00000 2.85509 R2 2.06833 0.00000 -0.00001 0.00001 0.00000 2.06833 R3 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 R4 2.07718 0.00000 0.00001 -0.00000 0.00001 2.07719 R5 2.53647 0.00000 0.00001 -0.00000 0.00001 2.53648 R6 2.85254 -0.00000 -0.00001 -0.00000 -0.00001 2.85253 R7 2.84424 -0.00001 -0.00003 -0.00000 -0.00003 2.84421 R8 2.06361 0.00000 -0.00000 0.00001 0.00000 2.06361 R9 2.93598 0.00002 0.00005 0.00002 0.00008 2.93606 R10 2.07810 0.00000 -0.00000 0.00000 0.00000 2.07811 R11 2.06772 -0.00000 0.00000 -0.00000 -0.00000 2.06771 R12 2.85753 0.00000 -0.00001 0.00001 -0.00000 2.85752 R13 2.07777 -0.00000 0.00000 -0.00001 -0.00001 2.07776 R14 2.07273 -0.00000 -0.00001 0.00000 -0.00001 2.07273 R15 2.56133 -0.00001 -0.00000 -0.00002 -0.00002 2.56131 R16 2.84780 0.00000 -0.00001 0.00001 0.00000 2.84781 R17 2.72925 0.00003 0.00013 -0.00002 0.00011 2.72936 R18 2.06096 -0.00000 -0.00002 0.00001 -0.00001 2.06095 R19 2.55516 -0.00001 -0.00001 -0.00001 -0.00002 2.55515 R20 2.05578 -0.00000 -0.00001 0.00000 -0.00001 2.05577 R21 2.79825 0.00001 -0.00014 0.00010 -0.00003 2.79821 R22 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R23 2.87368 -0.00001 -0.00005 0.00001 -0.00004 2.87365 R24 2.31560 -0.00001 0.00009 -0.00006 0.00003 2.31563 R25 2.06280 0.00000 -0.00002 0.00002 0.00000 2.06280 R26 2.07432 0.00000 0.00001 -0.00001 0.00001 2.07433 R27 2.07432 0.00000 0.00000 0.00000 0.00001 2.07433 R28 2.06217 0.00000 -0.00002 0.00002 0.00000 2.06217 R29 2.07479 0.00000 0.00001 -0.00000 0.00001 2.07481 R30 2.07575 -0.00000 -0.00001 -0.00001 -0.00001 2.07574 R31 2.06439 0.00000 -0.00001 0.00001 0.00000 2.06439 R32 2.07667 -0.00000 -0.00000 -0.00001 -0.00001 2.07666 R33 2.07656 0.00000 0.00001 0.00001 0.00001 2.07657 A1 1.95413 0.00000 -0.00001 0.00001 -0.00000 1.95413 A2 1.93916 0.00000 0.00001 0.00001 0.00002 1.93918 A3 1.93922 -0.00000 -0.00001 -0.00000 -0.00001 1.93920 A4 1.88585 -0.00000 0.00002 -0.00002 0.00000 1.88585 A5 1.88535 -0.00000 0.00002 -0.00002 -0.00000 1.88535 A6 1.85622 0.00000 -0.00003 0.00002 -0.00001 1.85622 A7 2.10565 -0.00000 -0.00002 0.00001 -0.00001 2.10564 A8 1.99501 0.00000 0.00002 -0.00001 0.00001 1.99502 A9 2.18252 -0.00000 -0.00000 -0.00000 -0.00000 2.18251 A10 2.24669 0.00000 -0.00001 0.00003 0.00001 2.24670 A11 2.04410 -0.00000 -0.00001 -0.00001 -0.00001 2.04409 A12 1.99230 -0.00000 0.00002 -0.00002 0.00000 1.99230 A13 1.95267 -0.00000 0.00002 -0.00002 -0.00000 1.95267 A14 1.90839 0.00000 0.00000 0.00003 0.00003 1.90842 A15 1.94204 0.00000 0.00002 0.00001 0.00003 1.94207 A16 1.88442 -0.00000 -0.00001 -0.00003 -0.00003 1.88439 A17 1.91555 -0.00000 -0.00004 -0.00001 -0.00005 1.91550 A18 1.85740 0.00000 0.00001 0.00002 0.00003 1.85743 A19 1.98759 -0.00001 -0.00003 -0.00002 -0.00005 1.98754 A20 1.88604 0.00000 -0.00005 0.00002 -0.00002 1.88601 A21 1.89621 0.00000 0.00002 -0.00004 -0.00002 1.89619 A22 1.91388 0.00001 0.00003 0.00002 0.00005 1.91393 A23 1.91369 0.00001 0.00001 0.00000 0.00001 1.91370 A24 1.86210 -0.00000 0.00002 0.00001 0.00003 1.86214 A25 2.09211 -0.00000 -0.00006 0.00005 -0.00001 2.09210 A26 2.02180 -0.00000 0.00004 -0.00001 0.00003 2.02182 A27 2.16926 0.00000 0.00002 -0.00003 -0.00001 2.16925 A28 2.21746 0.00000 -0.00004 0.00003 -0.00002 2.21744 A29 2.04962 0.00000 0.00009 -0.00002 0.00007 2.04969 A30 2.01610 -0.00001 -0.00005 -0.00000 -0.00005 2.01605 A31 2.17254 -0.00001 -0.00003 -0.00002 -0.00005 2.17249 A32 2.08509 0.00000 0.00002 -0.00002 0.00000 2.08509 A33 2.02555 0.00001 0.00001 0.00004 0.00005 2.02560 A34 2.11635 0.00000 -0.00003 0.00003 0.00000 2.11635 A35 2.10679 0.00000 -0.00000 0.00001 0.00000 2.10679 A36 2.06005 -0.00000 0.00003 -0.00003 -0.00001 2.06004 A37 2.03214 0.00000 0.00017 -0.00010 0.00007 2.03220 A38 2.13514 0.00000 -0.00004 0.00003 -0.00001 2.13513 A39 2.11591 -0.00000 -0.00013 0.00007 -0.00005 2.11585 A40 1.91643 0.00000 -0.00011 0.00008 -0.00003 1.91640 A41 1.92891 -0.00000 0.00003 -0.00003 0.00000 1.92891 A42 1.92888 0.00000 0.00003 0.00002 0.00005 1.92893 A43 1.91170 -0.00000 0.00005 -0.00005 0.00000 1.91171 A44 1.91171 -0.00000 0.00008 -0.00007 0.00001 1.91172 A45 1.86554 -0.00000 -0.00008 0.00005 -0.00004 1.86550 A46 1.97929 0.00000 -0.00002 -0.00001 -0.00003 1.97926 A47 1.93676 0.00000 -0.00000 0.00002 0.00002 1.93678 A48 1.92306 -0.00000 0.00001 0.00000 0.00001 1.92307 A49 1.87829 -0.00000 0.00002 -0.00004 -0.00002 1.87827 A50 1.88433 0.00000 0.00003 -0.00002 0.00001 1.88434 A51 1.85711 0.00000 -0.00004 0.00006 0.00001 1.85712 A52 1.98118 0.00000 -0.00001 0.00001 -0.00000 1.98118 A53 1.93089 -0.00000 0.00001 -0.00001 -0.00000 1.93089 A54 1.92946 0.00000 -0.00001 0.00002 0.00001 1.92946 A55 1.88065 0.00000 0.00003 -0.00003 0.00001 1.88066 A56 1.88105 -0.00000 0.00002 -0.00002 -0.00000 1.88105 A57 1.85533 0.00000 -0.00003 0.00003 -0.00001 1.85532 D1 0.00240 0.00000 0.00044 0.00000 0.00044 0.00284 D2 3.13982 0.00000 0.00048 0.00001 0.00049 3.14031 D3 2.11282 0.00000 0.00046 -0.00001 0.00045 2.11327 D4 -1.03295 0.00000 0.00050 0.00000 0.00050 -1.03244 D5 -2.10741 0.00000 0.00043 0.00002 0.00045 -2.10696 D6 1.03001 0.00000 0.00046 0.00004 0.00050 1.03051 D7 -3.13448 0.00000 -0.00002 0.00004 0.00002 -3.13446 D8 -0.00905 -0.00000 -0.00007 0.00006 -0.00001 -0.00906 D9 0.01176 -0.00000 -0.00006 0.00002 -0.00004 0.01172 D10 3.13719 -0.00000 -0.00012 0.00004 -0.00007 3.13712 D11 3.12952 0.00000 0.00100 0.00005 0.00105 3.13056 D12 -1.03703 0.00000 0.00103 0.00002 0.00105 -1.03598 D13 1.01342 0.00000 0.00099 0.00006 0.00105 1.01446 D14 -0.01646 0.00000 0.00104 0.00007 0.00110 -0.01536 D15 2.10017 0.00000 0.00107 0.00003 0.00111 2.10128 D16 -2.13256 0.00000 0.00103 0.00007 0.00110 -2.13146 D17 2.01865 -0.00000 -0.00044 0.00016 -0.00028 2.01837 D18 -2.17784 -0.00000 -0.00044 0.00013 -0.00031 -2.17815 D19 -0.13111 0.00000 -0.00041 0.00018 -0.00023 -0.13134 D20 -1.10718 0.00000 -0.00039 0.00014 -0.00025 -1.10743 D21 0.97951 -0.00000 -0.00038 0.00011 -0.00027 0.97924 D22 3.02624 0.00000 -0.00036 0.00016 -0.00020 3.02604 D23 3.06564 -0.00000 -0.00006 -0.00006 -0.00012 3.06553 D24 -1.08657 0.00000 -0.00008 -0.00002 -0.00010 -1.08667 D25 0.92745 0.00000 -0.00007 -0.00001 -0.00008 0.92737 D26 0.96491 -0.00000 -0.00007 -0.00006 -0.00013 0.96478 D27 3.09588 -0.00000 -0.00008 -0.00003 -0.00011 3.09577 D28 -1.17328 0.00000 -0.00007 -0.00002 -0.00009 -1.17337 D29 -1.05286 -0.00000 -0.00005 -0.00007 -0.00012 -1.05298 D30 1.07811 0.00000 -0.00007 -0.00003 -0.00010 1.07801 D31 3.09214 0.00000 -0.00006 -0.00002 -0.00008 3.09205 D32 -1.91017 0.00000 -0.00065 0.00035 -0.00029 -1.91046 D33 1.22618 0.00000 -0.00069 0.00031 -0.00038 1.22580 D34 2.25748 0.00001 -0.00059 0.00032 -0.00027 2.25721 D35 -0.88936 0.00000 -0.00063 0.00028 -0.00035 -0.88971 D36 0.21840 -0.00000 -0.00063 0.00029 -0.00034 0.21806 D37 -2.92844 -0.00000 -0.00068 0.00025 -0.00043 -2.92887 D38 3.12630 -0.00000 -0.00000 -0.00007 -0.00008 3.12623 D39 -0.01497 -0.00000 -0.00002 -0.00002 -0.00005 -0.01501 D40 -0.00958 -0.00000 0.00005 -0.00003 0.00002 -0.00956 D41 3.13234 -0.00000 0.00003 0.00003 0.00005 3.13239 D42 3.07959 -0.00000 -0.00132 -0.00033 -0.00164 3.07795 D43 -1.08704 -0.00000 -0.00130 -0.00038 -0.00167 -1.08871 D44 0.96525 -0.00000 -0.00135 -0.00029 -0.00164 0.96361 D45 -0.06751 -0.00000 -0.00136 -0.00037 -0.00174 -0.06924 D46 2.04905 -0.00000 -0.00134 -0.00042 -0.00177 2.04728 D47 -2.18185 -0.00000 -0.00139 -0.00034 -0.00173 -2.18358 D48 -3.13530 -0.00000 -0.00017 0.00003 -0.00015 -3.13544 D49 0.00508 -0.00000 -0.00023 0.00002 -0.00021 0.00487 D50 0.00598 -0.00000 -0.00015 -0.00003 -0.00018 0.00580 D51 -3.13682 -0.00000 -0.00021 -0.00003 -0.00024 -3.13706 D52 -3.14145 -0.00000 -0.00002 0.00002 0.00000 -3.14144 D53 0.00043 -0.00000 -0.00003 0.00002 -0.00001 0.00043 D54 0.00132 0.00000 0.00004 0.00003 0.00006 0.00138 D55 -3.13999 0.00000 0.00003 0.00002 0.00005 -3.13993 D56 3.14013 0.00000 -0.00025 0.00030 0.00006 3.14019 D57 -0.00122 -0.00000 0.00013 -0.00038 -0.00025 -0.00147 D58 -0.00174 0.00000 -0.00025 0.00031 0.00007 -0.00167 D59 3.14009 -0.00000 0.00013 -0.00037 -0.00024 3.13985 D60 -3.14149 -0.00000 0.00014 -0.00038 -0.00024 3.14145 D61 -1.03063 -0.00000 0.00015 -0.00041 -0.00026 -1.03089 D62 1.03085 -0.00000 0.00009 -0.00036 -0.00027 1.03058 D63 -0.00014 0.00000 -0.00023 0.00029 0.00006 -0.00007 D64 2.11072 0.00000 -0.00022 0.00026 0.00005 2.11077 D65 -2.11098 0.00000 -0.00028 0.00031 0.00003 -2.11095 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003365 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-2.038080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078095 -0.003568 -0.114298 2 6 0 -0.188213 0.057222 1.391305 3 6 0 0.893711 -0.125678 2.164359 4 6 0 0.990953 -0.112512 3.666246 5 6 0 1.405795 -1.498892 4.231775 6 6 0 1.618565 -1.510509 5.728822 7 6 0 2.870728 -1.638199 6.231666 8 6 0 3.252027 -1.650421 7.624687 9 6 0 4.522928 -1.774541 8.069265 10 6 0 4.833546 -1.778470 9.517063 11 6 0 6.299166 -1.926191 9.894645 12 1 0 6.404025 -1.915408 10.981130 13 1 0 6.706540 -2.864260 9.495910 14 1 0 6.892382 -1.110974 9.460554 15 8 0 3.964585 -1.669181 10.374104 16 1 0 5.350265 -1.874616 7.367970 17 1 0 2.485223 -1.553787 8.390278 18 1 0 3.689933 -1.743785 5.519498 19 6 0 0.376433 -1.367001 6.569981 20 1 0 0.567428 -1.443664 7.641652 21 1 0 -0.112002 -0.400714 6.387789 22 1 0 -0.355468 -2.140338 6.300121 23 1 0 0.624167 -2.224182 3.963589 24 1 0 2.323540 -1.823419 3.726322 25 1 0 1.749638 0.620920 3.975735 26 1 0 0.048683 0.205925 4.122281 27 1 0 1.839786 -0.326075 1.657130 28 6 0 -1.580721 0.338468 1.901598 29 1 0 -1.647632 0.368758 2.991553 30 1 0 -1.947342 1.300200 1.516512 31 1 0 -2.284468 -0.425698 1.543383 32 1 0 0.946057 -0.207839 -0.441936 33 1 0 -0.730374 -0.785849 -0.527639 34 1 0 -0.399764 0.942023 -0.573238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510848 0.000000 3 C 2.480241 1.342247 0.000000 4 C 3.930298 2.567995 1.505089 0.000000 5 C 4.829728 3.609795 2.534197 1.553695 0.000000 6 C 6.268300 4.953412 3.892116 2.569537 1.512137 7 C 7.186016 5.971655 4.768574 3.527415 2.482941 8 C 8.584505 7.321636 6.140169 4.811121 3.865668 9 C 9.553871 8.375282 7.124456 5.884197 4.951649 10 C 10.956168 9.727064 8.503898 7.195346 6.305705 11 C 12.022682 10.877813 9.603026 8.382095 7.496384 12 H 12.991595 11.803119 10.549983 9.276817 8.408899 13 H 12.106647 11.034369 9.748868 8.615395 7.594290 14 H 11.895028 10.798717 9.496806 8.330535 7.589022 15 O 11.363278 10.045739 8.900144 7.500738 6.656171 16 H 9.431450 8.374203 7.070872 5.984262 5.053290 17 H 9.016739 7.663435 6.582892 5.160097 4.296665 18 H 6.997575 5.943536 4.657691 3.657881 2.633532 19 C 6.837042 5.400549 4.606296 3.222275 2.558162 20 H 7.914881 6.472287 5.643074 4.213692 3.511862 21 H 6.514293 5.018004 4.350226 2.950655 2.856239 22 H 6.766646 5.380866 4.766952 3.586395 2.791337 23 H 4.696111 3.532904 2.777337 2.163815 1.099505 24 H 4.881606 3.911269 2.714123 2.169471 1.096839 25 H 4.523159 3.279071 2.138014 1.099686 2.162727 26 H 4.243650 2.745262 2.158123 1.094186 2.181775 27 H 2.630634 2.080952 1.092015 2.191500 2.862279 28 C 2.537462 1.509496 2.531263 3.151328 4.210094 29 H 3.499770 2.188094 2.717930 2.765675 3.788097 30 H 2.802399 2.157593 3.244137 3.905213 5.143063 31 H 2.791806 2.156531 3.252145 3.915739 4.690122 32 H 1.094514 2.172003 2.608115 4.109532 4.870497 33 H 1.099219 2.164960 3.212528 4.583123 5.265327 34 H 1.099200 2.164961 3.210530 4.584687 5.683860 6 7 8 9 10 6 C 0.000000 7 C 1.355384 0.000000 8 C 2.506407 1.444315 0.000000 9 C 3.739346 2.474899 1.352126 0.000000 10 C 4.975809 3.829644 2.469552 1.480750 0.000000 11 C 6.279721 5.025390 3.809700 2.551477 1.520668 12 H 7.116973 5.926082 4.612052 3.469485 2.151429 13 H 6.473876 5.183818 4.111999 2.826829 2.165062 14 H 6.472912 5.184341 4.112615 2.826715 2.165075 15 O 5.206498 4.284539 2.840314 2.373843 1.225380 16 H 4.092061 2.737734 2.125740 1.089181 2.212429 17 H 2.799342 2.194390 1.087867 2.074614 2.614335 18 H 2.094945 1.090609 2.152277 2.682561 4.158074 19 C 1.506995 2.531701 3.075999 4.428020 5.359147 20 H 2.183638 2.707600 2.692602 3.992282 4.672155 21 H 2.158876 3.233021 3.795837 5.118334 6.012405 22 H 2.149390 3.265757 3.874082 5.202156 6.116007 23 H 2.148070 3.245702 4.542960 5.679708 6.982736 24 H 2.145905 2.571083 4.011142 4.868351 6.311484 25 H 2.762877 3.383738 4.553132 5.494211 6.780404 26 H 2.826951 3.976711 5.096497 6.286477 7.479065 27 H 4.246234 4.869383 6.273759 7.100195 8.535256 28 C 5.319943 6.517062 7.750154 8.930815 10.179369 29 H 4.657503 5.911157 7.039153 8.273614 9.444498 30 H 6.193492 7.353956 8.546895 9.708604 10.930118 31 H 5.824808 7.072920 8.314745 9.526130 10.773844 32 H 6.342513 7.091350 8.512869 9.364245 10.805606 33 H 6.722051 7.706013 9.114133 10.123313 11.525561 34 H 7.057233 7.978746 9.341430 10.310455 11.687720 11 12 13 14 15 11 C 0.000000 12 H 1.091587 0.000000 13 H 1.097687 1.788215 0.000000 14 H 1.097687 1.788227 1.763461 0.000000 15 O 2.397125 2.525862 3.117332 3.117397 0.000000 16 H 2.699473 3.763907 2.710535 2.709276 3.316497 17 H 4.116791 4.711719 4.556235 4.556822 2.477376 18 H 5.097380 6.101243 5.115391 5.117426 4.862941 19 C 6.815046 7.489382 7.132537 7.132920 5.238081 20 H 6.177510 6.740959 6.568490 6.589699 4.365527 21 H 7.465132 8.114906 7.888091 7.681650 5.841085 22 H 7.566414 8.225156 7.785184 7.973661 5.956692 23 H 8.214124 9.096592 8.246910 8.411087 7.249904 24 H 7.339235 8.324125 7.319984 7.366363 6.849074 25 H 7.887932 8.784750 8.196931 7.715602 7.147704 26 H 8.771239 9.588234 9.090048 8.778816 7.611543 27 H 9.502794 10.502154 9.569438 9.329428 9.072173 28 C 11.450332 12.299351 11.688016 11.446929 10.323005 29 H 10.773628 11.570650 11.070286 10.815240 9.494852 30 H 12.190472 13.025531 12.486120 12.126924 11.055543 31 H 12.069542 12.914342 12.248571 12.139431 10.889378 32 H 11.766623 12.774648 11.789847 11.585929 11.324034 33 H 12.622948 13.587764 12.653024 12.568856 11.902559 34 H 12.754564 13.709846 12.898646 12.572477 12.071049 16 17 18 19 20 16 H 0.000000 17 H 3.058841 0.000000 18 H 2.488106 3.119102 0.000000 19 C 5.062950 2.792018 3.496392 0.000000 20 H 4.810006 2.061676 3.787301 1.091254 0.000000 21 H 5.741908 3.476366 4.124618 1.097941 1.766789 22 H 5.810878 3.575238 4.139069 1.098433 1.771101 23 H 5.835068 4.848560 3.471391 2.754889 3.760396 24 H 4.735535 4.674540 2.255848 3.476484 4.307894 25 H 5.540711 4.975804 3.426336 3.545086 4.370249 26 H 6.555145 5.220068 4.360308 2.927926 3.921251 27 H 6.880054 6.874528 4.511190 5.230778 6.219518 28 C 9.100414 7.887680 6.723449 5.341618 6.382692 29 H 8.553147 7.065614 6.272395 4.462605 5.460291 30 H 9.877960 8.662651 7.554377 6.168585 7.167300 31 H 9.711557 8.420363 7.296596 5.764819 6.808704 32 H 9.119749 9.065793 6.739932 7.129874 8.186270 33 H 10.024981 9.510996 7.551465 7.206870 8.297851 34 H 10.200936 9.741501 7.814130 7.547163 8.608797 21 22 23 24 25 21 H 0.000000 22 H 1.758765 0.000000 23 H 3.121494 2.534975 0.000000 24 H 3.878061 3.728534 1.762037 0.000000 25 H 3.213634 4.178372 3.059647 2.523165 0.000000 26 H 2.350820 3.226650 2.502356 3.074084 1.756971 27 H 5.118025 5.446840 3.224949 2.599541 2.506163 28 C 4.778016 5.195453 3.959863 4.821476 3.933588 29 H 3.805872 4.348778 3.581796 4.595186 3.545934 30 H 5.476396 6.103628 5.002211 5.734169 4.491866 31 H 5.309285 5.411801 4.189523 5.287021 4.825532 32 H 6.913887 7.133292 4.855708 4.677813 4.566005 33 H 6.953694 6.970905 4.906599 5.338458 5.330088 34 H 7.095185 7.532993 5.626375 5.792260 5.041448 26 27 28 29 30 26 H 0.000000 27 H 3.093226 0.000000 28 C 2.757528 3.493029 0.000000 29 H 2.045127 3.798100 1.092427 0.000000 30 H 3.459998 4.123941 1.098923 1.770073 0.000000 31 H 3.534580 4.127025 1.098875 1.770288 1.758721 32 H 4.669964 2.284471 3.489299 4.341490 3.805452 33 H 4.817915 3.404458 2.808625 3.815652 3.164043 34 H 4.773976 3.405613 2.807802 3.820151 2.624948 31 32 33 34 31 H 0.000000 32 H 3.798058 0.000000 33 H 2.614202 1.775349 0.000000 34 H 3.146881 1.775009 1.759808 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.908343 -1.239207 0.103855 2 6 0 -4.735075 -0.334267 -0.191421 3 6 0 -3.487058 -0.825926 -0.239910 4 6 0 -2.197645 -0.097095 -0.507326 5 6 0 -1.249037 -0.128314 0.722770 6 6 0 0.102470 0.500890 0.469610 7 6 0 1.207471 -0.280438 0.395018 8 6 0 2.562793 0.150760 0.143583 9 6 0 3.628972 -0.677829 0.073238 10 6 0 4.990385 -0.157642 -0.188638 11 6 0 6.109211 -1.186080 -0.243188 12 1 0 7.060103 -0.687895 -0.441123 13 1 0 6.173182 -1.735667 0.704851 14 1 0 5.912642 -1.927181 -1.028711 15 8 0 5.215516 1.035451 -0.354177 16 1 0 3.508584 -1.751889 0.208205 17 1 0 2.769105 1.208611 -0.004207 18 1 0 1.074820 -1.353473 0.537939 19 6 0 0.109640 1.999197 0.308182 20 1 0 1.110561 2.417682 0.190436 21 1 0 -0.482446 2.303140 -0.565046 22 1 0 -0.356702 2.476618 1.180620 23 1 0 -1.749482 0.391428 1.552429 24 1 0 -1.117375 -1.170697 1.037665 25 1 0 -1.676824 -0.575302 -1.349569 26 1 0 -2.382006 0.939309 -0.805859 27 1 0 -3.365175 -1.894246 -0.049296 28 6 0 -5.107005 1.110736 -0.419918 29 1 0 -4.248245 1.755197 -0.621411 30 1 0 -5.801010 1.202656 -1.266994 31 1 0 -5.633066 1.516677 0.455296 32 1 0 -5.595921 -2.276257 0.261589 33 1 0 -6.449150 -0.906182 1.001020 34 1 0 -6.636395 -1.224847 -0.719538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2726503 0.1647787 0.1570308 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.3913008788 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000031 0.000000 -0.000003 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) = -582.620539390 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0099 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 -0.000002475 0.000002234 0.000001268 2 6 0.000001412 0.000001429 -0.000000429 3 6 -0.000003524 -0.000001638 0.000003300 4 6 0.000001276 0.000009424 -0.000002386 5 6 -0.000001951 -0.000012145 0.000000234 6 6 0.000005502 -0.000004224 -0.000003869 7 6 -0.000003065 0.000006358 0.000006230 8 6 0.000002949 -0.000002088 -0.000000747 9 6 -0.000003928 -0.000009150 -0.000020067 10 6 -0.000012310 0.000033812 0.000037129 11 6 -0.000001316 -0.000010571 -0.000008562 12 1 0.000004194 -0.000000430 0.000001987 13 1 0.000002010 -0.000001426 0.000002011 14 1 -0.000002739 0.000001948 0.000001174 15 8 0.000013604 -0.000012830 -0.000016733 16 1 0.000000936 0.000000362 0.000000472 17 1 -0.000000937 0.000001165 -0.000001286 18 1 0.000001315 0.000000840 -0.000001492 19 6 -0.000004582 -0.000002854 -0.000004872 20 1 -0.000000644 -0.000001217 0.000002138 21 1 0.000000362 0.000002595 0.000001892 22 1 0.000001549 0.000000260 0.000000191 23 1 0.000001007 0.000002972 0.000000492 24 1 0.000001215 -0.000000005 -0.000001359 25 1 0.000000623 -0.000000947 0.000001031 26 1 -0.000001523 -0.000001048 0.000002232 27 1 0.000000805 -0.000000560 -0.000000045 28 6 0.000000225 -0.000001406 -0.000002545 29 1 -0.000000756 0.000001091 0.000001497 30 1 -0.000000027 -0.000000687 -0.000000149 31 1 -0.000000725 -0.000002138 0.000001769 32 1 0.000000706 -0.000000170 -0.000000954 33 1 0.000000286 -0.000000183 0.000000273 34 1 0.000000527 0.000001227 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037129 RMS 0.000006733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022270 RMS 0.000003252 Search for a local minimum. Step number 18 out of a maximum of 165 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.75D-08 DEPred=-2.04D-08 R= 1.84D+00 Trust test= 1.84D+00 RLast= 5.24D-03 DXMaxT set to 8.11D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00115 0.00169 0.00244 0.00347 Eigenvalues --- 0.00488 0.00615 0.01235 0.01273 0.01556 Eigenvalues --- 0.02565 0.02677 0.02712 0.02732 0.02749 Eigenvalues --- 0.02810 0.02818 0.02873 0.03098 0.03981 Eigenvalues --- 0.04174 0.05341 0.05478 0.06799 0.06835 Eigenvalues --- 0.06976 0.07174 0.07212 0.07217 0.07260 Eigenvalues --- 0.07325 0.08947 0.09383 0.12802 0.12945 Eigenvalues --- 0.15163 0.15859 0.15976 0.15988 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16008 0.16015 Eigenvalues --- 0.16066 0.16076 0.16117 0.16221 0.16239 Eigenvalues --- 0.16502 0.20585 0.21454 0.21949 0.22073 Eigenvalues --- 0.22629 0.23066 0.24633 0.24959 0.25121 Eigenvalues --- 0.25502 0.26220 0.27697 0.28594 0.30328 Eigenvalues --- 0.30819 0.31214 0.31308 0.31650 0.31753 Eigenvalues --- 0.32031 0.32053 0.32111 0.32133 0.32152 Eigenvalues --- 0.32174 0.32194 0.32207 0.32223 0.32239 Eigenvalues --- 0.32250 0.32298 0.32367 0.32798 0.33178 Eigenvalues --- 0.33230 0.33298 0.33405 0.34237 0.34931 Eigenvalues --- 0.40748 0.54129 0.56460 0.57647 0.60315 Eigenvalues --- 0.99933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.22338477D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51014 -0.55769 -0.01541 0.06296 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058482 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85509 -0.00000 -0.00000 -0.00000 -0.00000 2.85509 R2 2.06833 0.00000 0.00000 -0.00000 0.00000 2.06833 R3 2.07722 -0.00000 0.00000 -0.00000 0.00000 2.07722 R4 2.07719 0.00000 0.00000 -0.00000 0.00000 2.07719 R5 2.53648 -0.00000 0.00000 0.00000 0.00001 2.53648 R6 2.85253 -0.00000 -0.00001 0.00001 -0.00000 2.85253 R7 2.84421 -0.00000 -0.00003 0.00001 -0.00002 2.84419 R8 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R9 2.93606 0.00000 0.00005 -0.00001 0.00005 2.93610 R10 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 R11 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R12 2.85752 -0.00000 -0.00000 -0.00001 -0.00001 2.85752 R13 2.07776 -0.00000 -0.00001 -0.00001 -0.00002 2.07775 R14 2.07273 0.00000 -0.00000 0.00000 0.00000 2.07273 R15 2.56131 -0.00000 -0.00001 0.00000 -0.00001 2.56129 R16 2.84781 0.00000 0.00001 -0.00000 0.00001 2.84781 R17 2.72936 -0.00000 0.00006 -0.00002 0.00004 2.72940 R18 2.06095 0.00000 -0.00000 0.00000 0.00000 2.06095 R19 2.55515 -0.00000 -0.00001 0.00001 -0.00001 2.55514 R20 2.05577 0.00000 -0.00001 0.00000 -0.00000 2.05577 R21 2.79821 0.00002 0.00003 -0.00001 0.00002 2.79823 R22 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R23 2.87365 0.00000 -0.00002 0.00001 -0.00001 2.87364 R24 2.31563 -0.00002 -0.00000 -0.00000 -0.00001 2.31563 R25 2.06280 0.00000 0.00001 -0.00000 0.00001 2.06280 R26 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 R27 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 R28 2.06217 0.00000 0.00000 0.00000 0.00001 2.06218 R29 2.07481 0.00000 0.00001 0.00000 0.00001 2.07482 R30 2.07574 -0.00000 -0.00001 -0.00000 -0.00001 2.07573 R31 2.06439 0.00000 0.00000 -0.00000 0.00000 2.06439 R32 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 R33 2.07657 0.00000 0.00001 0.00000 0.00001 2.07658 A1 1.95413 0.00000 0.00000 -0.00000 0.00000 1.95413 A2 1.93918 -0.00000 0.00000 0.00000 0.00001 1.93919 A3 1.93920 -0.00000 -0.00000 -0.00000 -0.00001 1.93920 A4 1.88585 -0.00000 -0.00000 -0.00000 -0.00000 1.88585 A5 1.88535 -0.00000 -0.00000 0.00000 -0.00000 1.88535 A6 1.85622 0.00000 0.00000 0.00000 0.00000 1.85622 A7 2.10564 0.00000 -0.00000 -0.00001 -0.00001 2.10564 A8 1.99502 -0.00000 0.00001 -0.00001 -0.00000 1.99502 A9 2.18251 -0.00000 -0.00001 0.00002 0.00001 2.18252 A10 2.24670 0.00000 0.00001 0.00001 0.00003 2.24672 A11 2.04409 -0.00000 -0.00001 -0.00001 -0.00001 2.04408 A12 1.99230 -0.00000 -0.00000 -0.00001 -0.00001 1.99229 A13 1.95267 -0.00000 -0.00001 0.00000 -0.00000 1.95267 A14 1.90842 0.00000 0.00003 0.00000 0.00003 1.90845 A15 1.94207 0.00000 0.00002 0.00001 0.00003 1.94210 A16 1.88439 -0.00000 -0.00003 -0.00001 -0.00004 1.88435 A17 1.91550 -0.00000 -0.00003 -0.00001 -0.00004 1.91546 A18 1.85743 0.00000 0.00002 -0.00000 0.00002 1.85745 A19 1.98754 -0.00001 -0.00006 -0.00005 -0.00010 1.98744 A20 1.88601 0.00000 -0.00000 0.00000 0.00000 1.88601 A21 1.89619 0.00000 -0.00002 0.00002 -0.00000 1.89619 A22 1.91393 0.00000 0.00004 -0.00001 0.00004 1.91397 A23 1.91370 0.00000 0.00001 0.00003 0.00004 1.91374 A24 1.86214 -0.00000 0.00003 0.00001 0.00004 1.86218 A25 2.09210 0.00000 -0.00000 0.00002 0.00001 2.09211 A26 2.02182 -0.00001 0.00000 -0.00002 -0.00001 2.02181 A27 2.16925 0.00000 0.00000 0.00000 0.00000 2.16925 A28 2.21744 0.00000 0.00000 -0.00001 -0.00001 2.21744 A29 2.04969 -0.00000 0.00003 -0.00001 0.00002 2.04972 A30 2.01605 -0.00000 -0.00004 0.00002 -0.00002 2.01603 A31 2.17249 -0.00000 -0.00003 0.00001 -0.00002 2.17247 A32 2.08509 -0.00000 -0.00000 -0.00001 -0.00001 2.08508 A33 2.02560 0.00000 0.00003 -0.00000 0.00003 2.02563 A34 2.11635 0.00000 -0.00000 0.00001 0.00001 2.11636 A35 2.10679 0.00000 0.00002 -0.00001 0.00000 2.10679 A36 2.06004 -0.00000 -0.00001 0.00001 -0.00001 2.06003 A37 2.03220 -0.00001 0.00001 -0.00001 -0.00001 2.03220 A38 2.13513 0.00000 -0.00000 0.00000 -0.00000 2.13513 A39 2.11585 0.00001 -0.00001 0.00001 0.00001 2.11586 A40 1.91640 0.00001 0.00001 0.00001 0.00001 1.91641 A41 1.92891 0.00000 0.00000 0.00001 0.00001 1.92892 A42 1.92893 -0.00000 0.00002 -0.00002 -0.00000 1.92892 A43 1.91171 -0.00000 -0.00001 -0.00001 -0.00001 1.91169 A44 1.91172 -0.00000 -0.00001 0.00000 -0.00001 1.91172 A45 1.86550 0.00000 -0.00001 0.00001 -0.00000 1.86550 A46 1.97926 0.00000 -0.00001 0.00000 -0.00000 1.97926 A47 1.93678 0.00000 0.00002 -0.00001 0.00000 1.93678 A48 1.92307 -0.00000 -0.00000 0.00000 -0.00000 1.92307 A49 1.87827 -0.00000 -0.00001 0.00001 -0.00001 1.87826 A50 1.88434 -0.00000 -0.00000 0.00000 -0.00000 1.88434 A51 1.85712 0.00000 0.00001 -0.00000 0.00001 1.85713 A52 1.98118 0.00000 -0.00000 0.00001 0.00001 1.98118 A53 1.93089 -0.00000 -0.00000 -0.00001 -0.00001 1.93088 A54 1.92946 0.00000 0.00001 0.00001 0.00001 1.92947 A55 1.88066 -0.00000 -0.00000 -0.00000 -0.00000 1.88065 A56 1.88105 -0.00000 -0.00000 -0.00000 -0.00000 1.88105 A57 1.85532 0.00000 0.00000 -0.00000 -0.00000 1.85532 D1 0.00284 0.00000 0.00014 0.00012 0.00025 0.00309 D2 3.14031 0.00000 0.00014 0.00017 0.00030 3.14062 D3 2.11327 -0.00000 0.00014 0.00012 0.00025 2.11352 D4 -1.03244 0.00000 0.00014 0.00017 0.00031 -1.03214 D5 -2.10696 0.00000 0.00014 0.00012 0.00026 -2.10670 D6 1.03051 0.00000 0.00014 0.00017 0.00031 1.03082 D7 -3.13446 -0.00000 -0.00000 0.00002 0.00002 -3.13444 D8 -0.00906 -0.00000 -0.00000 -0.00001 -0.00001 -0.00907 D9 0.01172 -0.00000 -0.00000 -0.00004 -0.00004 0.01168 D10 3.13712 -0.00000 -0.00000 -0.00006 -0.00007 3.13705 D11 3.13056 0.00000 0.00025 0.00044 0.00068 3.13125 D12 -1.03598 0.00000 0.00024 0.00043 0.00067 -1.03531 D13 1.01446 0.00000 0.00025 0.00043 0.00067 1.01514 D14 -0.01536 0.00000 0.00025 0.00049 0.00074 -0.01462 D15 2.10128 0.00000 0.00024 0.00049 0.00073 2.10201 D16 -2.13146 0.00000 0.00025 0.00048 0.00073 -2.13073 D17 2.01837 -0.00000 0.00009 0.00002 0.00012 2.01849 D18 -2.17815 -0.00000 0.00007 0.00002 0.00009 -2.17806 D19 -0.13134 0.00000 0.00012 0.00002 0.00015 -0.13120 D20 -1.10743 0.00000 0.00010 0.00005 0.00014 -1.10728 D21 0.97924 -0.00000 0.00008 0.00004 0.00012 0.97936 D22 3.02604 0.00000 0.00013 0.00005 0.00017 3.02622 D23 3.06553 0.00000 0.00001 0.00020 0.00021 3.06574 D24 -1.08667 -0.00000 0.00003 0.00016 0.00019 -1.08648 D25 0.92737 0.00000 0.00005 0.00018 0.00023 0.92760 D26 0.96478 0.00000 -0.00000 0.00020 0.00020 0.96498 D27 3.09577 -0.00000 0.00002 0.00016 0.00018 3.09595 D28 -1.17337 0.00000 0.00004 0.00018 0.00022 -1.17315 D29 -1.05298 0.00000 0.00001 0.00021 0.00022 -1.05276 D30 1.07801 -0.00000 0.00003 0.00017 0.00020 1.07821 D31 3.09205 0.00000 0.00005 0.00019 0.00024 3.09229 D32 -1.91046 0.00000 0.00020 0.00034 0.00054 -1.90992 D33 1.22580 0.00000 0.00013 0.00024 0.00037 1.22617 D34 2.25721 0.00000 0.00021 0.00037 0.00058 2.25779 D35 -0.88971 0.00000 0.00014 0.00028 0.00041 -0.88930 D36 0.21806 0.00000 0.00014 0.00035 0.00049 0.21855 D37 -2.92887 -0.00000 0.00007 0.00025 0.00032 -2.92854 D38 3.12623 -0.00000 -0.00010 -0.00007 -0.00017 3.12606 D39 -0.01501 -0.00000 -0.00006 -0.00009 -0.00015 -0.01516 D40 -0.00956 -0.00000 -0.00002 0.00004 0.00002 -0.00954 D41 3.13239 0.00000 0.00001 0.00002 0.00003 3.13242 D42 3.07795 -0.00000 -0.00062 0.00028 -0.00034 3.07761 D43 -1.08871 -0.00000 -0.00063 0.00028 -0.00035 -1.08906 D44 0.96361 0.00000 -0.00061 0.00028 -0.00034 0.96327 D45 -0.06924 -0.00000 -0.00069 0.00018 -0.00052 -0.06976 D46 2.04728 -0.00000 -0.00071 0.00018 -0.00053 2.04676 D47 -2.18358 -0.00000 -0.00068 0.00017 -0.00051 -2.18409 D48 -3.13544 -0.00000 -0.00002 -0.00009 -0.00012 -3.13556 D49 0.00487 -0.00000 -0.00006 -0.00010 -0.00016 0.00471 D50 0.00580 -0.00000 -0.00006 -0.00007 -0.00013 0.00567 D51 -3.13706 -0.00000 -0.00009 -0.00008 -0.00017 -3.13724 D52 -3.14144 -0.00000 -0.00001 -0.00001 -0.00002 -3.14147 D53 0.00043 -0.00000 -0.00001 -0.00001 -0.00003 0.00040 D54 0.00138 -0.00000 0.00002 -0.00000 0.00002 0.00140 D55 -3.13993 -0.00000 0.00002 -0.00001 0.00002 -3.13991 D56 3.14019 -0.00000 0.00004 -0.00024 -0.00021 3.13998 D57 -0.00147 0.00000 -0.00010 0.00018 0.00008 -0.00139 D58 -0.00167 -0.00000 0.00004 -0.00024 -0.00020 -0.00188 D59 3.13985 0.00000 -0.00009 0.00018 0.00008 3.13994 D60 3.14145 0.00000 -0.00008 0.00018 0.00011 3.14156 D61 -1.03089 0.00000 -0.00008 0.00019 0.00010 -1.03078 D62 1.03058 0.00001 -0.00008 0.00019 0.00011 1.03068 D63 -0.00007 -0.00001 0.00005 -0.00023 -0.00018 -0.00025 D64 2.11077 -0.00000 0.00005 -0.00023 -0.00018 2.11059 D65 -2.11095 -0.00000 0.00004 -0.00022 -0.00017 -2.11113 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002689 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-1.090261D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078278 -0.003431 -0.114182 2 6 0 -0.188160 0.057408 1.391434 3 6 0 0.893800 -0.125961 2.164333 4 6 0 0.991298 -0.112864 3.666194 5 6 0 1.405817 -1.499410 4.231618 6 6 0 1.618526 -1.511057 5.728670 7 6 0 2.870695 -1.638383 6.231570 8 6 0 3.251940 -1.650383 7.624629 9 6 0 4.522846 -1.774269 8.069245 10 6 0 4.833449 -1.777955 9.517057 11 6 0 6.299052 -1.925704 9.894673 12 1 0 6.403907 -1.914841 10.981161 13 1 0 6.706406 -2.863821 9.496024 14 1 0 6.892304 -1.110543 9.460528 15 8 0 3.964456 -1.668749 10.374070 16 1 0 5.350211 -1.874332 7.367982 17 1 0 2.485087 -1.553724 8.390165 18 1 0 3.689972 -1.743811 5.519462 19 6 0 0.376322 -1.367769 6.569766 20 1 0 0.567224 -1.444785 7.641432 21 1 0 -0.112059 -0.401396 6.387849 22 1 0 -0.355579 -2.140992 6.299596 23 1 0 0.624022 -2.224487 3.963376 24 1 0 2.323509 -1.824092 3.726166 25 1 0 1.750274 0.620299 3.975606 26 1 0 0.049206 0.205818 4.122430 27 1 0 1.839708 -0.326774 1.656954 28 6 0 -1.580491 0.339187 1.901917 29 1 0 -1.647115 0.370181 2.991870 30 1 0 -1.947055 1.300734 1.516320 31 1 0 -2.284461 -0.425092 1.544370 32 1 0 0.945693 -0.208397 -0.441957 33 1 0 -0.731144 -0.785255 -0.527461 34 1 0 -0.399355 0.942395 -0.573058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510847 0.000000 3 C 2.480238 1.342250 0.000000 4 C 3.930294 2.568004 1.505079 0.000000 5 C 4.829749 3.609860 2.534205 1.553719 0.000000 6 C 6.268253 4.953363 3.892071 2.569468 1.512132 7 C 7.185964 5.971534 4.768433 3.527109 2.482939 8 C 8.584404 7.321445 6.139993 4.810787 3.865680 9 C 9.553779 8.375069 7.124246 5.883788 4.951646 10 C 10.956038 9.726811 8.503674 7.194946 6.305720 11 C 12.022590 10.877579 9.602812 8.381682 7.496377 12 H 12.991491 11.802880 10.549778 9.276432 8.408912 13 H 12.106603 11.034174 9.748639 8.614937 7.594197 14 H 11.894948 10.798488 9.496626 8.330159 7.589088 15 O 11.363117 10.045476 8.899939 7.500403 6.656202 16 H 9.431413 8.374026 7.070670 5.983823 5.053275 17 H 9.016550 7.663173 6.582681 5.159785 4.296659 18 H 6.997612 5.943477 4.657565 3.657517 2.633560 19 C 6.836903 5.400453 4.606269 3.222377 2.558149 20 H 7.914779 6.472222 5.643099 4.213831 3.511845 21 H 6.514287 5.018013 4.350368 2.950941 2.856382 22 H 6.766285 5.380617 4.766728 3.586389 2.791178 23 H 4.696041 3.532927 2.777255 2.163830 1.099497 24 H 4.881768 3.911457 2.714229 2.169489 1.096840 25 H 4.523164 3.279073 2.138028 1.099686 2.162721 26 H 4.243692 2.745306 2.158138 1.094188 2.181770 27 H 2.630616 2.080948 1.092017 2.191484 2.862208 28 C 2.537457 1.509495 2.531272 3.151368 4.210224 29 H 3.499771 2.188097 2.717944 2.765731 3.788501 30 H 2.802091 2.157584 3.244354 3.905654 5.143482 31 H 2.792104 2.156542 3.251950 3.915383 4.689735 32 H 1.094515 2.172004 2.608110 4.109514 4.870394 33 H 1.099219 2.164964 3.212610 4.583193 5.265497 34 H 1.099201 2.164956 3.210443 4.584620 5.683834 6 7 8 9 10 6 C 0.000000 7 C 1.355377 0.000000 8 C 2.506415 1.444335 0.000000 9 C 3.739338 2.474898 1.352121 0.000000 10 C 4.975826 3.829661 2.469560 1.480759 0.000000 11 C 6.279717 5.025387 3.809697 2.551476 1.520663 12 H 7.116992 5.926097 4.612064 3.469496 2.151436 13 H 6.473751 5.183728 4.111920 2.826792 2.165067 14 H 6.473014 5.184412 4.112688 2.826753 2.165068 15 O 5.206534 4.284570 2.840325 2.373847 1.225376 16 H 4.092040 2.737719 2.125738 1.089182 2.212432 17 H 2.799340 2.194400 1.087866 2.074631 2.614378 18 H 2.094954 1.090610 2.152284 2.682536 4.158061 19 C 1.506999 2.531700 3.076002 4.428017 5.359175 20 H 2.183641 2.707613 2.692630 3.992308 4.672220 21 H 2.158886 3.232860 3.795535 5.118029 6.012063 22 H 2.149387 3.265897 3.874352 5.202420 6.116360 23 H 2.148087 3.245883 4.543161 5.679937 6.982981 24 H 2.145930 2.571177 4.011256 4.868461 6.311604 25 H 2.762837 3.383247 4.552622 5.493541 6.779769 26 H 2.826736 3.976223 5.095919 6.285822 7.478392 27 H 4.246213 4.869330 6.273714 7.100138 8.535200 28 C 5.319883 6.516881 7.749852 8.930473 10.178962 29 H 4.657632 5.911056 7.038883 8.273259 9.444059 30 H 6.193822 7.354094 8.546934 9.708557 10.930020 31 H 5.824173 7.072309 8.314002 9.525424 10.773050 32 H 6.342418 7.091294 8.512808 9.364216 10.805559 33 H 6.722121 7.706203 9.114273 10.123533 11.525731 34 H 7.057127 7.978509 9.341120 10.310079 11.687299 11 12 13 14 15 11 C 0.000000 12 H 1.091589 0.000000 13 H 1.097689 1.788211 0.000000 14 H 1.097687 1.788225 1.763463 0.000000 15 O 2.397121 2.525875 3.117283 3.117442 0.000000 16 H 2.699464 3.763904 2.710519 2.709275 3.316496 17 H 4.116825 4.711774 4.556184 4.556934 2.477427 18 H 5.097338 6.101217 5.115304 5.117417 4.862941 19 C 6.815059 7.489424 7.132399 7.133070 5.238132 20 H 6.177559 6.741039 6.568312 6.589951 4.365622 21 H 7.464830 8.114607 7.887696 7.681494 5.840729 22 H 7.566707 8.225500 7.785324 7.974028 5.957101 23 H 8.214348 9.096826 8.247080 8.411355 7.250127 24 H 7.339330 8.324232 7.319979 7.366543 6.849195 25 H 7.887260 8.784135 8.196179 7.714963 7.147215 26 H 8.770562 9.587576 9.089363 8.778160 7.610926 27 H 9.502755 10.502129 9.569346 9.329458 9.072132 28 C 11.449938 12.298940 11.687702 11.446509 10.322578 29 H 10.773177 11.570179 11.069963 10.814701 9.494411 30 H 12.190364 13.025425 12.486055 12.126787 11.055475 31 H 12.068807 12.913563 12.247934 12.138716 10.888492 32 H 11.766627 12.774649 11.789849 11.585994 11.323957 33 H 12.623199 13.587983 12.653372 12.569117 11.902630 34 H 12.754139 13.709418 12.898276 12.572020 12.070648 16 17 18 19 20 16 H 0.000000 17 H 3.058854 0.000000 18 H 2.488063 3.119105 0.000000 19 C 5.062937 2.792010 3.496402 0.000000 20 H 4.810016 2.061714 3.787312 1.091258 0.000000 21 H 5.741655 3.475960 4.124514 1.097947 1.766793 22 H 5.811076 3.575576 4.139185 1.098428 1.771100 23 H 5.835307 4.848705 3.471671 2.754739 3.760220 24 H 4.735640 4.674622 2.256010 3.476468 4.307868 25 H 5.539941 4.975405 3.425629 3.545395 4.370636 26 H 6.554487 5.219489 4.359809 2.927907 3.921251 27 H 6.880001 6.874449 4.511147 5.230764 6.219578 28 C 9.100119 7.887293 6.723340 5.341501 6.382576 29 H 8.552822 7.065273 6.272335 4.462747 5.460387 30 H 9.877909 8.662653 7.554500 6.168979 7.167738 31 H 9.710972 8.419460 7.296179 5.763941 6.807793 32 H 9.119773 9.065650 6.739961 7.129698 8.186151 33 H 10.025318 9.510979 7.551846 7.206694 8.297684 34 H 10.200568 9.741149 7.813904 7.547084 8.608760 21 22 23 24 25 21 H 0.000000 22 H 1.758773 0.000000 23 H 3.121465 2.534663 0.000000 24 H 3.878223 3.728335 1.762055 0.000000 25 H 3.214197 4.178549 3.059641 2.523067 0.000000 26 H 2.350923 3.226673 2.502418 3.074087 1.756982 27 H 5.118235 5.446540 3.224716 2.599550 2.506212 28 C 4.777901 5.195313 3.960040 4.821708 3.933600 29 H 3.805837 4.349150 3.582484 4.595636 3.545779 30 H 5.476883 6.103933 5.002570 5.734603 4.492363 31 H 5.308406 5.410829 4.189116 5.286854 4.825230 32 H 6.913923 7.132795 4.855415 4.677830 4.566065 33 H 6.953569 6.970493 4.906677 5.338860 5.330163 34 H 7.095248 7.532766 5.626338 5.792302 5.041329 26 27 28 29 30 26 H 0.000000 27 H 3.093238 0.000000 28 C 2.757603 3.493031 0.000000 29 H 2.045161 3.798115 1.092427 0.000000 30 H 3.460593 4.124092 1.098920 1.770068 0.000000 31 H 3.534182 4.126877 1.098880 1.770289 1.758722 32 H 4.669999 2.284447 3.489297 4.341494 3.805301 33 H 4.817951 3.404578 2.808493 3.815720 3.163357 34 H 4.774029 3.405458 2.807925 3.820085 2.624745 31 32 33 34 31 H 0.000000 32 H 3.798204 0.000000 33 H 2.614382 1.775348 0.000000 34 H 3.147562 1.775011 1.759812 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.908365 -1.238936 0.103759 2 6 0 -4.734957 -0.334231 -0.191671 3 6 0 -3.486964 -0.826015 -0.239596 4 6 0 -2.197412 -0.097454 -0.507024 5 6 0 -1.249055 -0.128319 0.723305 6 6 0 0.102437 0.500899 0.470132 7 6 0 1.207416 -0.280425 0.395285 8 6 0 2.562706 0.150796 0.143606 9 6 0 3.628871 -0.677793 0.073142 10 6 0 4.990250 -0.157630 -0.189006 11 6 0 6.109095 -1.186049 -0.243391 12 1 0 7.059978 -0.687891 -0.441446 13 1 0 6.173112 -1.735463 0.704748 14 1 0 5.912519 -1.927300 -1.028771 15 8 0 5.215370 1.035454 -0.354592 16 1 0 3.508511 -1.751844 0.208213 17 1 0 2.768953 1.208641 -0.004313 18 1 0 1.074811 -1.353473 0.538156 19 6 0 0.109574 1.999216 0.308762 20 1 0 1.110513 2.417757 0.191343 21 1 0 -0.482253 2.303164 -0.564647 22 1 0 -0.357059 2.476574 1.181073 23 1 0 -1.749688 0.391631 1.552709 24 1 0 -1.117407 -1.170620 1.038481 25 1 0 -1.676437 -0.576047 -1.348952 26 1 0 -2.381546 0.938872 -0.805972 27 1 0 -3.365228 -1.894251 -0.048405 28 6 0 -5.106721 1.110696 -0.420915 29 1 0 -4.247934 1.754878 -0.623184 30 1 0 -5.801066 1.202201 -1.267756 31 1 0 -5.632341 1.517293 0.454264 32 1 0 -5.596033 -2.275885 0.262343 33 1 0 -6.449533 -0.905278 1.000472 34 1 0 -6.636078 -1.225132 -0.719945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2723407 0.1647848 0.1570388 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.3946846807 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000040 0.000002 0.000001 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) = -582.620539399 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0099 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 -0.000001688 0.000001783 -0.000000353 2 6 0.000002394 -0.000002518 0.000002309 3 6 -0.000003452 -0.000000550 -0.000002247 4 6 0.000001979 -0.000000080 0.000002225 5 6 -0.000003673 -0.000000151 -0.000001162 6 6 0.000002531 0.000001027 -0.000004900 7 6 0.000004662 0.000001074 0.000020552 8 6 -0.000002136 -0.000000342 -0.000016290 9 6 0.000001091 0.000002052 -0.000013146 10 6 -0.000015870 -0.000004076 0.000030759 11 6 0.000004454 0.000001245 -0.000006321 12 1 0.000002842 0.000000083 0.000000483 13 1 -0.000001390 -0.000000179 0.000001126 14 1 -0.000000403 0.000001375 0.000001361 15 8 0.000011389 0.000000716 -0.000013724 16 1 0.000000252 0.000000958 0.000000200 17 1 0.000000192 -0.000000693 0.000000131 18 1 -0.000000497 -0.000000112 -0.000002661 19 6 -0.000003326 -0.000002314 -0.000001584 20 1 -0.000000984 -0.000000458 0.000000040 21 1 0.000000791 -0.000000063 0.000001188 22 1 0.000000559 -0.000000263 0.000000702 23 1 0.000000800 -0.000000143 0.000000237 24 1 0.000000439 -0.000000369 -0.000000256 25 1 -0.000000632 0.000000219 -0.000000078 26 1 -0.000001360 0.000000288 -0.000000444 27 1 0.000000163 0.000001088 0.000000255 28 6 0.000000038 0.000000628 -0.000001706 29 1 -0.000000086 -0.000000013 0.000001871 30 1 -0.000000339 -0.000000119 0.000000608 31 1 0.000000738 -0.000000852 0.000000745 32 1 -0.000000039 0.000000607 -0.000000557 33 1 0.000000532 -0.000000121 0.000000522 34 1 0.000000028 0.000000274 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030759 RMS 0.000005094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017386 RMS 0.000002568 Search for a local minimum. Step number 19 out of a maximum of 165 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -9.48D-09 DEPred=-1.09D-08 R= 8.69D-01 Trust test= 8.69D-01 RLast= 2.61D-03 DXMaxT set to 8.11D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00111 0.00159 0.00216 0.00334 Eigenvalues --- 0.00488 0.00616 0.01251 0.01274 0.01559 Eigenvalues --- 0.02576 0.02699 0.02719 0.02727 0.02775 Eigenvalues --- 0.02810 0.02819 0.02872 0.03422 0.04003 Eigenvalues --- 0.04174 0.05347 0.05472 0.06801 0.06836 Eigenvalues --- 0.06975 0.07174 0.07212 0.07232 0.07257 Eigenvalues --- 0.07289 0.08989 0.09386 0.12802 0.12946 Eigenvalues --- 0.14785 0.15919 0.15964 0.15990 0.15995 Eigenvalues --- 0.15998 0.15999 0.16001 0.16006 0.16053 Eigenvalues --- 0.16061 0.16093 0.16125 0.16227 0.16253 Eigenvalues --- 0.16454 0.20692 0.20980 0.21978 0.22084 Eigenvalues --- 0.22578 0.22968 0.24226 0.24978 0.25039 Eigenvalues --- 0.25361 0.26225 0.27766 0.28765 0.30378 Eigenvalues --- 0.30832 0.31220 0.31327 0.31584 0.31731 Eigenvalues --- 0.32025 0.32056 0.32083 0.32142 0.32151 Eigenvalues --- 0.32167 0.32188 0.32200 0.32225 0.32234 Eigenvalues --- 0.32252 0.32298 0.32360 0.32810 0.33182 Eigenvalues --- 0.33228 0.33297 0.33407 0.34250 0.34754 Eigenvalues --- 0.38935 0.55647 0.56523 0.57938 0.60265 Eigenvalues --- 0.98003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.31884549D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35582 -0.38442 -0.00002 0.02862 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033111 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85509 0.00000 -0.00000 0.00000 0.00000 2.85509 R2 2.06833 0.00000 0.00000 0.00000 0.00000 2.06834 R3 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 R4 2.07719 -0.00000 0.00000 -0.00000 0.00000 2.07719 R5 2.53648 -0.00000 0.00000 -0.00001 -0.00001 2.53648 R6 2.85253 -0.00000 -0.00000 -0.00000 -0.00000 2.85253 R7 2.84419 0.00000 -0.00001 0.00000 -0.00000 2.84418 R8 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R9 2.93610 -0.00000 0.00001 -0.00000 0.00001 2.93611 R10 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07810 R11 2.06771 0.00000 0.00000 0.00000 0.00000 2.06772 R12 2.85752 -0.00000 -0.00000 0.00000 -0.00000 2.85751 R13 2.07775 -0.00000 -0.00001 0.00000 -0.00001 2.07774 R14 2.07273 0.00000 0.00000 0.00000 0.00000 2.07273 R15 2.56129 0.00000 -0.00000 0.00001 0.00000 2.56130 R16 2.84781 0.00000 0.00000 0.00001 0.00001 2.84783 R17 2.72940 -0.00001 0.00001 -0.00003 -0.00002 2.72938 R18 2.06095 0.00000 0.00000 0.00000 0.00000 2.06096 R19 2.55514 0.00000 -0.00000 0.00000 -0.00000 2.55514 R20 2.05577 0.00000 0.00000 -0.00000 -0.00000 2.05577 R21 2.79823 0.00001 0.00002 0.00002 0.00004 2.79827 R22 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 R23 2.87364 0.00000 -0.00000 0.00001 0.00001 2.87365 R24 2.31563 -0.00002 -0.00001 -0.00001 -0.00002 2.31560 R25 2.06280 0.00000 0.00000 0.00000 0.00000 2.06281 R26 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 R27 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 R28 2.06218 -0.00000 0.00000 -0.00000 0.00000 2.06218 R29 2.07482 -0.00000 0.00000 -0.00000 0.00000 2.07482 R30 2.07573 -0.00000 -0.00000 -0.00000 -0.00000 2.07573 R31 2.06439 0.00000 0.00000 0.00000 0.00001 2.06439 R32 2.07666 -0.00000 -0.00000 0.00000 -0.00000 2.07666 R33 2.07658 -0.00000 0.00000 -0.00000 0.00000 2.07658 A1 1.95413 0.00000 0.00000 0.00000 0.00000 1.95414 A2 1.93919 -0.00000 0.00000 -0.00000 -0.00000 1.93919 A3 1.93920 0.00000 -0.00000 0.00000 0.00000 1.93920 A4 1.88585 -0.00000 -0.00000 -0.00000 -0.00000 1.88585 A5 1.88535 -0.00000 -0.00000 -0.00000 -0.00000 1.88535 A6 1.85622 0.00000 0.00000 0.00000 0.00001 1.85623 A7 2.10564 0.00000 -0.00000 0.00001 0.00001 2.10565 A8 1.99502 0.00000 -0.00000 0.00000 0.00000 1.99502 A9 2.18252 -0.00000 0.00000 -0.00002 -0.00001 2.18251 A10 2.24672 -0.00000 0.00001 -0.00002 -0.00001 2.24671 A11 2.04408 0.00000 -0.00000 0.00001 0.00001 2.04408 A12 1.99229 0.00000 -0.00001 0.00001 0.00000 1.99229 A13 1.95267 -0.00000 -0.00000 0.00000 -0.00000 1.95266 A14 1.90845 0.00000 0.00001 -0.00000 0.00001 1.90846 A15 1.94210 -0.00000 0.00001 -0.00001 -0.00000 1.94210 A16 1.88435 0.00000 -0.00001 0.00001 -0.00000 1.88435 A17 1.91546 0.00000 -0.00001 0.00001 -0.00000 1.91546 A18 1.85745 -0.00000 0.00000 -0.00000 0.00000 1.85745 A19 1.98744 -0.00000 -0.00004 0.00001 -0.00003 1.98740 A20 1.88601 0.00000 0.00000 0.00001 0.00002 1.88603 A21 1.89619 0.00000 -0.00000 -0.00000 -0.00001 1.89618 A22 1.91397 -0.00000 0.00001 0.00000 0.00001 1.91398 A23 1.91374 0.00000 0.00001 -0.00001 0.00001 1.91374 A24 1.86218 -0.00000 0.00001 -0.00001 0.00001 1.86218 A25 2.09211 0.00000 0.00001 -0.00000 0.00001 2.09212 A26 2.02181 -0.00000 -0.00001 -0.00001 -0.00002 2.02179 A27 2.16925 0.00000 0.00000 0.00001 0.00001 2.16926 A28 2.21744 0.00000 0.00000 0.00002 0.00002 2.21746 A29 2.04972 -0.00000 0.00000 -0.00002 -0.00002 2.04969 A30 2.01603 0.00000 -0.00000 0.00001 0.00000 2.01603 A31 2.17247 0.00000 -0.00001 0.00001 0.00000 2.17247 A32 2.08508 -0.00000 -0.00001 -0.00000 -0.00001 2.08508 A33 2.02563 -0.00000 0.00001 -0.00001 0.00000 2.02564 A34 2.11636 0.00000 0.00000 0.00000 0.00000 2.11636 A35 2.10679 -0.00000 0.00000 0.00000 0.00000 2.10680 A36 2.06003 -0.00000 -0.00001 -0.00000 -0.00001 2.06003 A37 2.03220 -0.00001 -0.00001 -0.00003 -0.00004 2.03216 A38 2.13513 0.00000 0.00000 0.00000 0.00001 2.13513 A39 2.11586 0.00001 0.00001 0.00002 0.00003 2.11589 A40 1.91641 0.00000 0.00001 0.00001 0.00003 1.91644 A41 1.92892 -0.00000 0.00000 -0.00001 -0.00001 1.92891 A42 1.92892 -0.00000 -0.00001 0.00000 -0.00000 1.92892 A43 1.91169 -0.00000 -0.00001 -0.00001 -0.00002 1.91168 A44 1.91172 -0.00000 -0.00001 -0.00001 -0.00001 1.91170 A45 1.86550 0.00000 0.00001 0.00001 0.00002 1.86552 A46 1.97926 0.00000 0.00000 0.00001 0.00001 1.97926 A47 1.93678 -0.00000 0.00000 -0.00000 -0.00000 1.93678 A48 1.92307 0.00000 -0.00000 0.00001 0.00000 1.92307 A49 1.87826 -0.00000 -0.00000 -0.00001 -0.00001 1.87825 A50 1.88434 -0.00000 -0.00000 -0.00001 -0.00001 1.88433 A51 1.85713 0.00000 0.00001 0.00000 0.00001 1.85714 A52 1.98118 -0.00000 0.00000 -0.00001 -0.00000 1.98118 A53 1.93088 0.00000 -0.00000 0.00001 0.00000 1.93088 A54 1.92947 -0.00000 0.00001 -0.00001 -0.00000 1.92947 A55 1.88065 -0.00000 -0.00000 0.00000 -0.00000 1.88065 A56 1.88105 0.00000 -0.00000 -0.00000 -0.00000 1.88105 A57 1.85532 0.00000 0.00000 0.00001 0.00001 1.85533 D1 0.00309 0.00000 0.00005 -0.00001 0.00003 0.00313 D2 3.14062 -0.00000 0.00006 -0.00005 0.00001 3.14063 D3 2.11352 -0.00000 0.00004 -0.00002 0.00003 2.11355 D4 -1.03214 -0.00000 0.00005 -0.00005 0.00000 -1.03213 D5 -2.10670 0.00000 0.00005 -0.00001 0.00003 -2.10667 D6 1.03082 -0.00000 0.00006 -0.00005 0.00001 1.03083 D7 -3.13444 -0.00000 0.00000 -0.00002 -0.00001 -3.13446 D8 -0.00907 0.00000 0.00000 0.00000 0.00000 -0.00907 D9 0.01168 0.00000 -0.00001 0.00002 0.00001 0.01169 D10 3.13705 0.00000 -0.00001 0.00004 0.00003 3.13708 D11 3.13125 0.00000 0.00012 0.00006 0.00018 3.13143 D12 -1.03531 0.00000 0.00012 0.00006 0.00018 -1.03513 D13 1.01514 0.00000 0.00012 0.00007 0.00019 1.01533 D14 -0.01462 0.00000 0.00014 0.00002 0.00016 -0.01446 D15 2.10201 -0.00000 0.00013 0.00003 0.00015 2.10216 D16 -2.13073 0.00000 0.00013 0.00003 0.00016 -2.13057 D17 2.01849 0.00000 0.00011 -0.00010 0.00001 2.01849 D18 -2.17806 0.00000 0.00010 -0.00009 0.00001 -2.17805 D19 -0.13120 -0.00000 0.00012 -0.00010 0.00001 -0.13118 D20 -1.10728 -0.00000 0.00011 -0.00012 -0.00001 -1.10729 D21 0.97936 0.00000 0.00010 -0.00011 -0.00001 0.97935 D22 3.02622 -0.00000 0.00012 -0.00012 -0.00000 3.02621 D23 3.06574 0.00000 0.00009 -0.00002 0.00007 3.06581 D24 -1.08648 0.00000 0.00009 -0.00001 0.00008 -1.08640 D25 0.92760 0.00000 0.00010 -0.00001 0.00009 0.92770 D26 0.96498 0.00000 0.00009 -0.00002 0.00006 0.96504 D27 3.09595 0.00000 0.00008 -0.00001 0.00007 3.09602 D28 -1.17315 0.00000 0.00010 -0.00001 0.00008 -1.17307 D29 -1.05276 -0.00000 0.00010 -0.00003 0.00006 -1.05270 D30 1.07821 -0.00000 0.00009 -0.00002 0.00007 1.07828 D31 3.09229 -0.00000 0.00011 -0.00002 0.00008 3.09238 D32 -1.90992 0.00000 0.00029 0.00007 0.00036 -1.90956 D33 1.22617 0.00000 0.00023 0.00012 0.00035 1.22652 D34 2.25779 0.00000 0.00030 0.00005 0.00035 2.25814 D35 -0.88930 0.00000 0.00024 0.00010 0.00034 -0.88896 D36 0.21855 0.00000 0.00027 0.00006 0.00033 0.21887 D37 -2.92854 0.00000 0.00021 0.00011 0.00032 -2.92823 D38 3.12606 0.00000 -0.00007 0.00004 -0.00003 3.12604 D39 -0.01516 0.00000 -0.00006 0.00003 -0.00003 -0.01519 D40 -0.00954 0.00000 -0.00000 -0.00002 -0.00002 -0.00956 D41 3.13242 -0.00000 0.00001 -0.00003 -0.00002 3.13240 D42 3.07761 -0.00000 0.00002 0.00000 0.00002 3.07763 D43 -1.08906 -0.00000 0.00001 -0.00000 0.00001 -1.08905 D44 0.96327 -0.00000 0.00002 0.00000 0.00002 0.96330 D45 -0.06976 0.00000 -0.00005 0.00006 0.00001 -0.06975 D46 2.04676 -0.00000 -0.00005 0.00005 0.00000 2.04676 D47 -2.18409 -0.00000 -0.00004 0.00006 0.00001 -2.18408 D48 -3.13556 0.00000 -0.00002 0.00001 -0.00002 -3.13558 D49 0.00471 0.00000 -0.00003 0.00001 -0.00002 0.00469 D50 0.00567 0.00000 -0.00003 0.00002 -0.00001 0.00566 D51 -3.13724 0.00000 -0.00004 0.00003 -0.00002 -3.13726 D52 -3.14147 0.00000 -0.00001 0.00001 0.00000 -3.14147 D53 0.00040 0.00000 -0.00001 0.00001 -0.00000 0.00040 D54 0.00140 0.00000 0.00000 0.00000 0.00000 0.00141 D55 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D56 3.13998 0.00000 -0.00006 0.00006 -0.00000 3.13998 D57 -0.00139 -0.00000 0.00004 -0.00009 -0.00006 -0.00144 D58 -0.00188 0.00000 -0.00006 0.00006 0.00000 -0.00188 D59 3.13994 -0.00000 0.00004 -0.00009 -0.00005 3.13988 D60 3.14156 -0.00000 0.00005 -0.00011 -0.00006 3.14150 D61 -1.03078 -0.00000 0.00005 -0.00012 -0.00007 -1.03085 D62 1.03068 -0.00000 0.00005 -0.00011 -0.00006 1.03063 D63 -0.00025 0.00000 -0.00005 0.00004 -0.00001 -0.00026 D64 2.11059 0.00000 -0.00005 0.00003 -0.00002 2.11057 D65 -2.11113 0.00000 -0.00005 0.00004 -0.00001 -2.11113 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-2.080195D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 -DE/DX = 0.0 ! ! R2 R(1,32) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0992 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3422 -DE/DX = 0.0 ! ! R6 R(2,28) 1.5095 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5051 -DE/DX = 0.0 ! ! R8 R(3,27) 1.092 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5537 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,26) 1.0942 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5121 -DE/DX = 0.0 ! ! R13 R(5,23) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,24) 1.0968 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3554 -DE/DX = 0.0 ! ! R16 R(6,19) 1.507 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4443 -DE/DX = 0.0 ! ! R18 R(7,18) 1.0906 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3521 -DE/DX = 0.0 ! ! R20 R(8,17) 1.0879 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4808 -DE/DX = 0.0 ! ! R22 R(9,16) 1.0892 -DE/DX = 0.0 ! ! R23 R(10,11) 1.5207 -DE/DX = 0.0 ! ! R24 R(10,15) 1.2254 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0916 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0977 -DE/DX = 0.0 ! ! R27 R(11,14) 1.0977 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0913 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0979 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0984 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0924 -DE/DX = 0.0 ! ! R32 R(28,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(28,31) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,32) 111.9635 -DE/DX = 0.0 ! ! A2 A(2,1,33) 111.1074 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.1078 -DE/DX = 0.0 ! ! A4 A(32,1,33) 108.0513 -DE/DX = 0.0 ! ! A5 A(32,1,34) 108.0226 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.3537 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6441 -DE/DX = 0.0 ! ! A8 A(1,2,28) 114.3061 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.0494 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7278 -DE/DX = 0.0 ! ! A11 A(2,3,27) 117.1169 -DE/DX = 0.0 ! ! A12 A(4,3,27) 114.1496 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8795 -DE/DX = 0.0 ! ! A14 A(3,4,25) 109.3461 -DE/DX = 0.0 ! ! A15 A(3,4,26) 111.2741 -DE/DX = 0.0 ! ! A16 A(5,4,25) 107.9654 -DE/DX = 0.0 ! ! A17 A(5,4,26) 109.7478 -DE/DX = 0.0 ! ! A18 A(25,4,26) 106.424 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.8717 -DE/DX = 0.0 ! ! A20 A(4,5,23) 108.0605 -DE/DX = 0.0 ! ! A21 A(4,5,24) 108.6436 -DE/DX = 0.0 ! ! A22 A(6,5,23) 109.6624 -DE/DX = 0.0 ! ! A23 A(6,5,24) 109.649 -DE/DX = 0.0 ! ! A24 A(23,5,24) 106.6948 -DE/DX = 0.0 ! ! A25 A(5,6,7) 119.8691 -DE/DX = 0.0 ! ! A26 A(5,6,19) 115.8411 -DE/DX = 0.0 ! ! A27 A(7,6,19) 124.2889 -DE/DX = 0.0 ! ! A28 A(6,7,8) 127.0498 -DE/DX = 0.0 ! ! A29 A(6,7,18) 117.44 -DE/DX = 0.0 ! ! A30 A(8,7,18) 115.5102 -DE/DX = 0.0 ! ! A31 A(7,8,9) 124.4732 -DE/DX = 0.0 ! ! A32 A(7,8,17) 119.4665 -DE/DX = 0.0 ! ! A33 A(9,8,17) 116.0603 -DE/DX = 0.0 ! ! A34 A(8,9,10) 121.2585 -DE/DX = 0.0 ! ! A35 A(8,9,16) 120.7103 -DE/DX = 0.0 ! ! A36 A(10,9,16) 118.0312 -DE/DX = 0.0 ! ! A37 A(9,10,11) 116.4364 -DE/DX = 0.0 ! ! A38 A(9,10,15) 122.3338 -DE/DX = 0.0 ! ! A39 A(11,10,15) 121.2298 -DE/DX = 0.0 ! ! A40 A(10,11,12) 109.8023 -DE/DX = 0.0 ! ! A41 A(10,11,13) 110.5189 -DE/DX = 0.0 ! ! A42 A(10,11,14) 110.5191 -DE/DX = 0.0 ! ! A43 A(12,11,13) 109.5319 -DE/DX = 0.0 ! ! A44 A(12,11,14) 109.5333 -DE/DX = 0.0 ! ! A45 A(13,11,14) 106.8855 -DE/DX = 0.0 ! ! A46 A(6,19,20) 113.4031 -DE/DX = 0.0 ! ! A47 A(6,19,21) 110.9693 -DE/DX = 0.0 ! ! A48 A(6,19,22) 110.1836 -DE/DX = 0.0 ! ! A49 A(20,19,21) 107.6166 -DE/DX = 0.0 ! ! A50 A(20,19,22) 107.9646 -DE/DX = 0.0 ! ! A51 A(21,19,22) 106.4058 -DE/DX = 0.0 ! ! A52 A(2,28,29) 113.5135 -DE/DX = 0.0 ! ! A53 A(2,28,30) 110.6311 -DE/DX = 0.0 ! ! A54 A(2,28,31) 110.5506 -DE/DX = 0.0 ! ! A55 A(29,28,30) 107.7536 -DE/DX = 0.0 ! ! A56 A(29,28,31) 107.7762 -DE/DX = 0.0 ! ! A57 A(30,28,31) 106.3021 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 0.1772 -DE/DX = 0.0 ! ! D2 D(32,1,2,28) 179.944 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 121.096 -DE/DX = 0.0 ! ! D4 D(33,1,2,28) -59.1372 -DE/DX = 0.0 ! ! D5 D(34,1,2,3) -120.7051 -DE/DX = 0.0 ! ! D6 D(34,1,2,28) 59.0617 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5903 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) -0.5196 -DE/DX = 0.0 ! ! D9 D(28,2,3,4) 0.6693 -DE/DX = 0.0 ! ! D10 D(28,2,3,27) 179.74 -DE/DX = 0.0 ! ! D11 D(1,2,28,29) 179.4072 -DE/DX = 0.0 ! ! D12 D(1,2,28,30) -59.3187 -DE/DX = 0.0 ! ! D13 D(1,2,28,31) 58.1631 -DE/DX = 0.0 ! ! D14 D(3,2,28,29) -0.8379 -DE/DX = 0.0 ! ! D15 D(3,2,28,30) 120.4362 -DE/DX = 0.0 ! ! D16 D(3,2,28,31) -122.082 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 115.6508 -DE/DX = 0.0 ! ! D18 D(2,3,4,25) -124.7935 -DE/DX = 0.0 ! ! D19 D(2,3,4,26) -7.5171 -DE/DX = 0.0 ! ! D20 D(27,3,4,5) -63.4427 -DE/DX = 0.0 ! ! D21 D(27,3,4,25) 56.113 -DE/DX = 0.0 ! ! D22 D(27,3,4,26) 173.3894 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 175.6537 -DE/DX = 0.0 ! ! D24 D(3,4,5,23) -62.2507 -DE/DX = 0.0 ! ! D25 D(3,4,5,24) 53.1478 -DE/DX = 0.0 ! ! D26 D(25,4,5,6) 55.2893 -DE/DX = 0.0 ! ! D27 D(25,4,5,23) 177.3848 -DE/DX = 0.0 ! ! D28 D(25,4,5,24) -67.2167 -DE/DX = 0.0 ! ! D29 D(26,4,5,6) -60.3188 -DE/DX = 0.0 ! ! D30 D(26,4,5,23) 61.7767 -DE/DX = 0.0 ! ! D31 D(26,4,5,24) 177.1753 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -109.4303 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) 70.2546 -DE/DX = 0.0 ! ! D34 D(23,5,6,7) 129.3619 -DE/DX = 0.0 ! ! D35 D(23,5,6,19) -50.9532 -DE/DX = 0.0 ! ! D36 D(24,5,6,7) 12.5219 -DE/DX = 0.0 ! ! D37 D(24,5,6,19) -167.7932 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 179.1102 -DE/DX = 0.0 ! ! D39 D(5,6,7,18) -0.8689 -DE/DX = 0.0 ! ! D40 D(19,6,7,8) -0.5465 -DE/DX = 0.0 ! ! D41 D(19,6,7,18) 179.4744 -DE/DX = 0.0 ! ! D42 D(5,6,19,20) 176.3338 -DE/DX = 0.0 ! ! D43 D(5,6,19,21) -62.3986 -DE/DX = 0.0 ! ! D44 D(5,6,19,22) 55.1916 -DE/DX = 0.0 ! ! D45 D(7,6,19,20) -3.9969 -DE/DX = 0.0 ! ! D46 D(7,6,19,21) 117.2707 -DE/DX = 0.0 ! ! D47 D(7,6,19,22) -125.1392 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) -179.6544 -DE/DX = 0.0 ! ! D49 D(6,7,8,17) 0.2701 -DE/DX = 0.0 ! ! D50 D(18,7,8,9) 0.325 -DE/DX = 0.0 ! ! D51 D(18,7,8,17) -179.7505 -DE/DX = 0.0 ! ! D52 D(7,8,9,10) -179.9928 -DE/DX = 0.0 ! ! D53 D(7,8,9,16) 0.023 -DE/DX = 0.0 ! ! D54 D(17,8,9,10) 0.0804 -DE/DX = 0.0 ! ! D55 D(17,8,9,16) -179.9038 -DE/DX = 0.0 ! ! D56 D(8,9,10,11) 179.9079 -DE/DX = 0.0 ! ! D57 D(8,9,10,15) -0.0795 -DE/DX = 0.0 ! ! D58 D(16,9,10,11) -0.1075 -DE/DX = 0.0 ! ! D59 D(16,9,10,15) 179.9051 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) 179.9981 -DE/DX = 0.0 ! ! D61 D(9,10,11,13) -59.0596 -DE/DX = 0.0 ! ! D62 D(9,10,11,14) 59.0538 -DE/DX = 0.0 ! ! D63 D(15,10,11,12) -0.0144 -DE/DX = 0.0 ! ! D64 D(15,10,11,13) 120.9279 -DE/DX = 0.0 ! ! D65 D(15,10,11,14) -120.9586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078278 -0.003431 -0.114182 2 6 0 -0.188160 0.057408 1.391434 3 6 0 0.893800 -0.125961 2.164333 4 6 0 0.991298 -0.112864 3.666194 5 6 0 1.405817 -1.499410 4.231618 6 6 0 1.618526 -1.511057 5.728670 7 6 0 2.870695 -1.638383 6.231570 8 6 0 3.251940 -1.650383 7.624629 9 6 0 4.522846 -1.774269 8.069245 10 6 0 4.833449 -1.777955 9.517057 11 6 0 6.299052 -1.925704 9.894673 12 1 0 6.403907 -1.914841 10.981161 13 1 0 6.706406 -2.863821 9.496024 14 1 0 6.892304 -1.110543 9.460528 15 8 0 3.964456 -1.668749 10.374070 16 1 0 5.350211 -1.874332 7.367982 17 1 0 2.485087 -1.553724 8.390165 18 1 0 3.689972 -1.743811 5.519462 19 6 0 0.376322 -1.367769 6.569766 20 1 0 0.567224 -1.444785 7.641432 21 1 0 -0.112059 -0.401396 6.387849 22 1 0 -0.355579 -2.140992 6.299596 23 1 0 0.624022 -2.224487 3.963376 24 1 0 2.323509 -1.824092 3.726166 25 1 0 1.750274 0.620299 3.975606 26 1 0 0.049206 0.205818 4.122430 27 1 0 1.839708 -0.326774 1.656954 28 6 0 -1.580491 0.339187 1.901917 29 1 0 -1.647115 0.370181 2.991870 30 1 0 -1.947055 1.300734 1.516320 31 1 0 -2.284461 -0.425092 1.544370 32 1 0 0.945693 -0.208397 -0.441957 33 1 0 -0.731144 -0.785255 -0.527461 34 1 0 -0.399355 0.942395 -0.573058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510847 0.000000 3 C 2.480238 1.342250 0.000000 4 C 3.930294 2.568004 1.505079 0.000000 5 C 4.829749 3.609860 2.534205 1.553719 0.000000 6 C 6.268253 4.953363 3.892071 2.569468 1.512132 7 C 7.185964 5.971534 4.768433 3.527109 2.482939 8 C 8.584404 7.321445 6.139993 4.810787 3.865680 9 C 9.553779 8.375069 7.124246 5.883788 4.951646 10 C 10.956038 9.726811 8.503674 7.194946 6.305720 11 C 12.022590 10.877579 9.602812 8.381682 7.496377 12 H 12.991491 11.802880 10.549778 9.276432 8.408912 13 H 12.106603 11.034174 9.748639 8.614937 7.594197 14 H 11.894948 10.798488 9.496626 8.330159 7.589088 15 O 11.363117 10.045476 8.899939 7.500403 6.656202 16 H 9.431413 8.374026 7.070670 5.983823 5.053275 17 H 9.016550 7.663173 6.582681 5.159785 4.296659 18 H 6.997612 5.943477 4.657565 3.657517 2.633560 19 C 6.836903 5.400453 4.606269 3.222377 2.558149 20 H 7.914779 6.472222 5.643099 4.213831 3.511845 21 H 6.514287 5.018013 4.350368 2.950941 2.856382 22 H 6.766285 5.380617 4.766728 3.586389 2.791178 23 H 4.696041 3.532927 2.777255 2.163830 1.099497 24 H 4.881768 3.911457 2.714229 2.169489 1.096840 25 H 4.523164 3.279073 2.138028 1.099686 2.162721 26 H 4.243692 2.745306 2.158138 1.094188 2.181770 27 H 2.630616 2.080948 1.092017 2.191484 2.862208 28 C 2.537457 1.509495 2.531272 3.151368 4.210224 29 H 3.499771 2.188097 2.717944 2.765731 3.788501 30 H 2.802091 2.157584 3.244354 3.905654 5.143482 31 H 2.792104 2.156542 3.251950 3.915383 4.689735 32 H 1.094515 2.172004 2.608110 4.109514 4.870394 33 H 1.099219 2.164964 3.212610 4.583193 5.265497 34 H 1.099201 2.164956 3.210443 4.584620 5.683834 6 7 8 9 10 6 C 0.000000 7 C 1.355377 0.000000 8 C 2.506415 1.444335 0.000000 9 C 3.739338 2.474898 1.352121 0.000000 10 C 4.975826 3.829661 2.469560 1.480759 0.000000 11 C 6.279717 5.025387 3.809697 2.551476 1.520663 12 H 7.116992 5.926097 4.612064 3.469496 2.151436 13 H 6.473751 5.183728 4.111920 2.826792 2.165067 14 H 6.473014 5.184412 4.112688 2.826753 2.165068 15 O 5.206534 4.284570 2.840325 2.373847 1.225376 16 H 4.092040 2.737719 2.125738 1.089182 2.212432 17 H 2.799340 2.194400 1.087866 2.074631 2.614378 18 H 2.094954 1.090610 2.152284 2.682536 4.158061 19 C 1.506999 2.531700 3.076002 4.428017 5.359175 20 H 2.183641 2.707613 2.692630 3.992308 4.672220 21 H 2.158886 3.232860 3.795535 5.118029 6.012063 22 H 2.149387 3.265897 3.874352 5.202420 6.116360 23 H 2.148087 3.245883 4.543161 5.679937 6.982981 24 H 2.145930 2.571177 4.011256 4.868461 6.311604 25 H 2.762837 3.383247 4.552622 5.493541 6.779769 26 H 2.826736 3.976223 5.095919 6.285822 7.478392 27 H 4.246213 4.869330 6.273714 7.100138 8.535200 28 C 5.319883 6.516881 7.749852 8.930473 10.178962 29 H 4.657632 5.911056 7.038883 8.273259 9.444059 30 H 6.193822 7.354094 8.546934 9.708557 10.930020 31 H 5.824173 7.072309 8.314002 9.525424 10.773050 32 H 6.342418 7.091294 8.512808 9.364216 10.805559 33 H 6.722121 7.706203 9.114273 10.123533 11.525731 34 H 7.057127 7.978509 9.341120 10.310079 11.687299 11 12 13 14 15 11 C 0.000000 12 H 1.091589 0.000000 13 H 1.097689 1.788211 0.000000 14 H 1.097687 1.788225 1.763463 0.000000 15 O 2.397121 2.525875 3.117283 3.117442 0.000000 16 H 2.699464 3.763904 2.710519 2.709275 3.316496 17 H 4.116825 4.711774 4.556184 4.556934 2.477427 18 H 5.097338 6.101217 5.115304 5.117417 4.862941 19 C 6.815059 7.489424 7.132399 7.133070 5.238132 20 H 6.177559 6.741039 6.568312 6.589951 4.365622 21 H 7.464830 8.114607 7.887696 7.681494 5.840729 22 H 7.566707 8.225500 7.785324 7.974028 5.957101 23 H 8.214348 9.096826 8.247080 8.411355 7.250127 24 H 7.339330 8.324232 7.319979 7.366543 6.849195 25 H 7.887260 8.784135 8.196179 7.714963 7.147215 26 H 8.770562 9.587576 9.089363 8.778160 7.610926 27 H 9.502755 10.502129 9.569346 9.329458 9.072132 28 C 11.449938 12.298940 11.687702 11.446509 10.322578 29 H 10.773177 11.570179 11.069963 10.814701 9.494411 30 H 12.190364 13.025425 12.486055 12.126787 11.055475 31 H 12.068807 12.913563 12.247934 12.138716 10.888492 32 H 11.766627 12.774649 11.789849 11.585994 11.323957 33 H 12.623199 13.587983 12.653372 12.569117 11.902630 34 H 12.754139 13.709418 12.898276 12.572020 12.070648 16 17 18 19 20 16 H 0.000000 17 H 3.058854 0.000000 18 H 2.488063 3.119105 0.000000 19 C 5.062937 2.792010 3.496402 0.000000 20 H 4.810016 2.061714 3.787312 1.091258 0.000000 21 H 5.741655 3.475960 4.124514 1.097947 1.766793 22 H 5.811076 3.575576 4.139185 1.098428 1.771100 23 H 5.835307 4.848705 3.471671 2.754739 3.760220 24 H 4.735640 4.674622 2.256010 3.476468 4.307868 25 H 5.539941 4.975405 3.425629 3.545395 4.370636 26 H 6.554487 5.219489 4.359809 2.927907 3.921251 27 H 6.880001 6.874449 4.511147 5.230764 6.219578 28 C 9.100119 7.887293 6.723340 5.341501 6.382576 29 H 8.552822 7.065273 6.272335 4.462747 5.460387 30 H 9.877909 8.662653 7.554500 6.168979 7.167738 31 H 9.710972 8.419460 7.296179 5.763941 6.807793 32 H 9.119773 9.065650 6.739961 7.129698 8.186151 33 H 10.025318 9.510979 7.551846 7.206694 8.297684 34 H 10.200568 9.741149 7.813904 7.547084 8.608760 21 22 23 24 25 21 H 0.000000 22 H 1.758773 0.000000 23 H 3.121465 2.534663 0.000000 24 H 3.878223 3.728335 1.762055 0.000000 25 H 3.214197 4.178549 3.059641 2.523067 0.000000 26 H 2.350923 3.226673 2.502418 3.074087 1.756982 27 H 5.118235 5.446540 3.224716 2.599550 2.506212 28 C 4.777901 5.195313 3.960040 4.821708 3.933600 29 H 3.805837 4.349150 3.582484 4.595636 3.545779 30 H 5.476883 6.103933 5.002570 5.734603 4.492363 31 H 5.308406 5.410829 4.189116 5.286854 4.825230 32 H 6.913923 7.132795 4.855415 4.677830 4.566065 33 H 6.953569 6.970493 4.906677 5.338860 5.330163 34 H 7.095248 7.532766 5.626338 5.792302 5.041329 26 27 28 29 30 26 H 0.000000 27 H 3.093238 0.000000 28 C 2.757603 3.493031 0.000000 29 H 2.045161 3.798115 1.092427 0.000000 30 H 3.460593 4.124092 1.098920 1.770068 0.000000 31 H 3.534182 4.126877 1.098880 1.770289 1.758722 32 H 4.669999 2.284447 3.489297 4.341494 3.805301 33 H 4.817951 3.404578 2.808493 3.815720 3.163357 34 H 4.774029 3.405458 2.807925 3.820085 2.624745 31 32 33 34 31 H 0.000000 32 H 3.798204 0.000000 33 H 2.614382 1.775348 0.000000 34 H 3.147562 1.775011 1.759812 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.908365 -1.238936 0.103759 2 6 0 -4.734957 -0.334231 -0.191671 3 6 0 -3.486964 -0.826015 -0.239596 4 6 0 -2.197412 -0.097454 -0.507024 5 6 0 -1.249055 -0.128319 0.723305 6 6 0 0.102437 0.500899 0.470132 7 6 0 1.207416 -0.280425 0.395285 8 6 0 2.562706 0.150796 0.143606 9 6 0 3.628871 -0.677793 0.073142 10 6 0 4.990250 -0.157630 -0.189006 11 6 0 6.109095 -1.186049 -0.243391 12 1 0 7.059978 -0.687891 -0.441446 13 1 0 6.173112 -1.735463 0.704748 14 1 0 5.912519 -1.927300 -1.028771 15 8 0 5.215370 1.035454 -0.354592 16 1 0 3.508511 -1.751844 0.208213 17 1 0 2.768953 1.208641 -0.004313 18 1 0 1.074811 -1.353473 0.538156 19 6 0 0.109574 1.999216 0.308762 20 1 0 1.110513 2.417757 0.191343 21 1 0 -0.482253 2.303164 -0.564647 22 1 0 -0.357059 2.476574 1.181073 23 1 0 -1.749688 0.391631 1.552709 24 1 0 -1.117407 -1.170620 1.038481 25 1 0 -1.676437 -0.576047 -1.348952 26 1 0 -2.381546 0.938872 -0.805972 27 1 0 -3.365228 -1.894251 -0.048405 28 6 0 -5.106721 1.110696 -0.420915 29 1 0 -4.247934 1.754878 -0.623184 30 1 0 -5.801066 1.202201 -1.267756 31 1 0 -5.632341 1.517293 0.454264 32 1 0 -5.596033 -2.275885 0.262343 33 1 0 -6.449533 -0.905278 1.000472 34 1 0 -6.636078 -1.225132 -0.719945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2723407 0.1647848 0.1570388 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11877 -10.26165 -10.21076 -10.20132 -10.19375 Alpha occ. eigenvalues -- -10.19310 -10.19149 -10.19052 -10.18961 -10.18453 Alpha occ. eigenvalues -- -10.18294 -10.18065 -10.18002 -10.17910 -1.01690 Alpha occ. eigenvalues -- -0.83531 -0.81280 -0.78723 -0.75270 -0.73326 Alpha occ. eigenvalues -- -0.69546 -0.69306 -0.67888 -0.62503 -0.59150 Alpha occ. eigenvalues -- -0.53593 -0.52339 -0.51080 -0.47958 -0.46614 Alpha occ. eigenvalues -- -0.46377 -0.44312 -0.43804 -0.43268 -0.42992 Alpha occ. eigenvalues -- -0.42070 -0.41509 -0.40282 -0.38602 -0.38296 Alpha occ. eigenvalues -- -0.38072 -0.37579 -0.37411 -0.37021 -0.36204 Alpha occ. eigenvalues -- -0.35230 -0.34674 -0.33674 -0.32393 -0.30917 Alpha occ. eigenvalues -- -0.23698 -0.23491 -0.22174 Alpha virt. eigenvalues -- -0.06012 0.02523 0.03595 0.08140 0.09307 Alpha virt. eigenvalues -- 0.09886 0.10432 0.11246 0.12287 0.12895 Alpha virt. eigenvalues -- 0.13922 0.14393 0.15748 0.15974 0.16385 Alpha virt. eigenvalues -- 0.16887 0.17262 0.17636 0.18318 0.18747 Alpha virt. eigenvalues -- 0.19100 0.20430 0.21971 0.22746 0.23709 Alpha virt. eigenvalues -- 0.23785 0.25111 0.25319 0.26499 0.28403 Alpha virt. eigenvalues -- 0.32314 0.33553 0.33946 0.37231 0.40931 Alpha virt. eigenvalues -- 0.45068 0.46040 0.48966 0.49811 0.50901 Alpha virt. eigenvalues -- 0.51543 0.52533 0.53495 0.54747 0.55310 Alpha virt. eigenvalues -- 0.55770 0.56641 0.57893 0.58606 0.59581 Alpha virt. eigenvalues -- 0.59876 0.61117 0.62907 0.63506 0.64641 Alpha virt. eigenvalues -- 0.65925 0.66513 0.68844 0.69283 0.70161 Alpha virt. eigenvalues -- 0.71304 0.72768 0.73149 0.74054 0.74456 Alpha virt. eigenvalues -- 0.74871 0.77547 0.78412 0.80353 0.82384 Alpha virt. eigenvalues -- 0.82826 0.83334 0.83921 0.84244 0.86475 Alpha virt. eigenvalues -- 0.87285 0.87874 0.88913 0.89329 0.89535 Alpha virt. eigenvalues -- 0.90081 0.90569 0.91500 0.92128 0.92756 Alpha virt. eigenvalues -- 0.94444 0.94860 0.95141 0.95879 0.96931 Alpha virt. eigenvalues -- 0.97896 0.99172 1.01435 1.03348 1.03958 Alpha virt. eigenvalues -- 1.04987 1.07828 1.12605 1.16556 1.17431 Alpha virt. eigenvalues -- 1.17566 1.21953 1.23422 1.27998 1.29480 Alpha virt. eigenvalues -- 1.31760 1.35195 1.36070 1.37320 1.40427 Alpha virt. eigenvalues -- 1.41329 1.42615 1.43497 1.44777 1.46825 Alpha virt. eigenvalues -- 1.48042 1.50125 1.54062 1.61462 1.62440 Alpha virt. eigenvalues -- 1.67095 1.69842 1.71476 1.74709 1.79881 Alpha virt. eigenvalues -- 1.80973 1.81187 1.82321 1.84334 1.84495 Alpha virt. eigenvalues -- 1.85363 1.86760 1.90020 1.90222 1.92138 Alpha virt. eigenvalues -- 1.92849 1.93237 1.94574 1.97371 1.98964 Alpha virt. eigenvalues -- 2.01675 2.02346 2.04500 2.05222 2.06757 Alpha virt. eigenvalues -- 2.07674 2.11064 2.13421 2.15811 2.17458 Alpha virt. eigenvalues -- 2.19569 2.22127 2.22798 2.27307 2.27610 Alpha virt. eigenvalues -- 2.29024 2.30619 2.34616 2.36157 2.37060 Alpha virt. eigenvalues -- 2.38754 2.40070 2.41003 2.42221 2.44207 Alpha virt. eigenvalues -- 2.48420 2.49420 2.51920 2.52951 2.56377 Alpha virt. eigenvalues -- 2.61096 2.64626 2.68549 2.69537 2.72916 Alpha virt. eigenvalues -- 2.82342 2.87025 2.89645 2.95090 2.98207 Alpha virt. eigenvalues -- 3.05815 3.11235 3.15902 3.96892 4.08324 Alpha virt. eigenvalues -- 4.10666 4.15227 4.21186 4.22177 4.24352 Alpha virt. eigenvalues -- 4.28243 4.31168 4.33958 4.47614 4.50565 Alpha virt. eigenvalues -- 4.56522 4.59234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176899 0.363855 -0.025480 0.007010 -0.000081 0.000002 2 C 0.363855 4.589679 0.721217 -0.023427 -0.001651 0.000002 3 C -0.025480 0.721217 4.926469 0.360426 -0.042432 0.004002 4 C 0.007010 -0.023427 0.360426 5.095608 0.346367 -0.040278 5 C -0.000081 -0.001651 -0.042432 0.346367 5.151808 0.351216 6 C 0.000002 0.000002 0.004002 -0.040278 0.351216 4.700362 7 C 0.000000 -0.000001 0.000003 -0.004769 -0.017312 0.636779 8 C 0.000000 -0.000000 0.000002 -0.000126 0.006225 -0.012095 9 C -0.000000 0.000000 -0.000000 0.000005 -0.000228 0.002978 10 C 0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000247 11 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000022 16 H -0.000000 0.000000 0.000000 0.000000 -0.000008 0.000334 17 H 0.000000 -0.000000 0.000000 -0.000003 0.000047 -0.006439 18 H -0.000000 0.000000 -0.000031 0.000269 -0.014285 -0.043419 19 C 0.000000 -0.000001 0.000080 -0.001858 -0.079564 0.378417 20 H 0.000000 -0.000000 -0.000000 0.000078 0.004606 -0.022871 21 H -0.000000 0.000003 -0.000026 0.002533 -0.002129 -0.031517 22 H -0.000000 -0.000001 -0.000016 -0.000656 -0.002969 -0.030168 23 H -0.000048 0.001091 0.000756 -0.042517 0.355213 -0.030944 24 H -0.000006 0.000194 -0.002667 -0.038459 0.362646 -0.035581 25 H -0.000186 0.000023 -0.030838 0.364423 -0.047210 0.001198 26 H 0.000046 -0.006438 -0.035491 0.362981 -0.035950 -0.004397 27 H -0.017537 -0.031946 0.348961 -0.064751 -0.002306 -0.000037 28 C -0.088712 0.379494 -0.048569 -0.021196 0.000341 -0.000007 29 H 0.005222 -0.024290 -0.006488 0.002234 -0.000136 0.000007 30 H -0.002218 -0.032262 0.000357 0.000309 -0.000023 0.000001 31 H -0.001978 -0.031485 -0.000466 0.000694 0.000045 -0.000002 32 H 0.363326 -0.028948 -0.005101 0.000002 -0.000004 0.000000 33 H 0.363292 -0.032402 -0.001459 -0.000121 0.000015 -0.000000 34 H 0.362945 -0.032354 -0.001391 -0.000215 -0.000004 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000003 0.000002 -0.000000 0.000000 -0.000000 0.000000 4 C -0.004769 -0.000126 0.000005 -0.000000 -0.000000 -0.000000 5 C -0.017312 0.006225 -0.000228 0.000001 -0.000000 0.000000 6 C 0.636779 -0.012095 0.002978 -0.000247 -0.000000 -0.000000 7 C 4.974291 0.373810 -0.020395 0.004521 -0.000119 0.000001 8 C 0.373810 4.928202 0.542170 -0.000499 0.008906 -0.000176 9 C -0.020395 0.542170 5.317985 0.301765 -0.132488 0.005833 10 C 0.004521 -0.000499 0.301765 4.450060 0.325726 -0.018989 11 C -0.000119 0.008906 -0.132488 0.325726 5.370727 0.347761 12 H 0.000001 -0.000176 0.005833 -0.018989 0.347761 0.527297 13 H -0.000000 -0.000331 0.004129 -0.021765 0.350455 -0.021816 14 H -0.000000 -0.000328 0.004128 -0.021759 0.350391 -0.021826 15 O 0.000950 0.000268 -0.102066 0.591924 -0.085529 0.006745 16 H -0.005942 -0.055011 0.350514 -0.036450 0.000348 -0.000051 17 H -0.045740 0.354552 -0.060732 -0.006783 0.001172 -0.000014 18 H 0.355253 -0.056974 -0.005322 0.000155 0.000005 0.000000 19 C -0.053206 -0.018037 0.000829 0.000008 0.000000 -0.000000 20 H -0.010330 0.006155 0.000304 -0.000033 -0.000001 0.000000 21 H -0.000303 0.000353 -0.000005 0.000000 0.000000 -0.000000 22 H 0.001233 0.000261 -0.000006 0.000000 0.000000 -0.000000 23 H 0.001230 -0.000202 0.000004 -0.000000 0.000000 -0.000000 24 H -0.007012 0.000213 -0.000003 -0.000000 -0.000000 0.000000 25 H 0.002529 -0.000090 -0.000002 -0.000000 0.000000 -0.000000 26 H 0.000022 0.000011 -0.000000 0.000000 0.000000 -0.000000 27 H -0.000006 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 34 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000269 5 C 0.000000 -0.000000 -0.000000 -0.000008 0.000047 -0.014285 6 C 0.000000 0.000000 -0.000022 0.000334 -0.006439 -0.043419 7 C -0.000000 -0.000000 0.000950 -0.005942 -0.045740 0.355253 8 C -0.000331 -0.000328 0.000268 -0.055011 0.354552 -0.056974 9 C 0.004129 0.004128 -0.102066 0.350514 -0.060732 -0.005322 10 C -0.021765 -0.021759 0.591924 -0.036450 -0.006783 0.000155 11 C 0.350455 0.350391 -0.085529 0.000348 0.001172 0.000005 12 H -0.021816 -0.021826 0.006745 -0.000051 -0.000014 0.000000 13 H 0.550215 -0.028080 0.001431 0.000662 -0.000033 -0.000001 14 H -0.028080 0.550415 0.001435 0.000668 -0.000033 -0.000001 15 O 0.001431 0.001435 8.031492 0.003176 0.020521 0.000003 16 H 0.000662 0.000668 0.003176 0.609361 0.005982 0.005307 17 H -0.000033 -0.000033 0.020521 0.005982 0.561220 0.004765 18 H -0.000001 -0.000001 0.000003 0.005307 0.004765 0.618459 19 C -0.000000 -0.000000 0.000010 0.000000 0.001781 0.007173 20 H 0.000000 0.000000 -0.000068 0.000005 0.006034 -0.000028 21 H -0.000000 -0.000000 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-0.000000 -0.000026 -0.000016 0.000756 -0.002667 4 C -0.001858 0.000078 0.002533 -0.000656 -0.042517 -0.038459 5 C -0.079564 0.004606 -0.002129 -0.002969 0.355213 0.362646 6 C 0.378417 -0.022871 -0.031517 -0.030168 -0.030944 -0.035581 7 C -0.053206 -0.010330 -0.000303 0.001233 0.001230 -0.007012 8 C -0.018037 0.006155 0.000353 0.000261 -0.000202 0.000213 9 C 0.000829 0.000304 -0.000005 -0.000006 0.000004 -0.000003 10 C 0.000008 -0.000033 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 O 0.000010 -0.000068 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 0.000005 0.000000 0.000000 0.000000 0.000001 17 H 0.001781 0.006034 -0.000091 -0.000070 0.000002 0.000005 18 H 0.007173 -0.000028 -0.000163 -0.000153 0.000210 0.008480 19 C 5.198411 0.363121 0.363722 0.361074 -0.004586 0.005553 20 H 0.363121 0.535416 -0.027003 -0.026783 -0.000026 -0.000164 21 H 0.363722 -0.027003 0.559937 -0.034694 -0.000385 -0.000025 22 H 0.361074 -0.026783 -0.034694 0.565721 0.005506 -0.000021 23 H -0.004586 -0.000026 -0.000385 0.005506 0.600607 -0.034073 24 H 0.005553 -0.000164 -0.000025 -0.000021 -0.034073 0.590655 25 H -0.000300 -0.000023 0.000036 0.000083 0.006317 -0.004248 26 H 0.002552 -0.000069 0.002642 0.000190 -0.005093 0.005348 27 H 0.000002 0.000000 -0.000000 0.000001 -0.000171 0.004739 28 C -0.000004 0.000000 -0.000008 -0.000000 0.000215 0.000007 29 H -0.000003 0.000000 -0.000002 0.000006 0.000006 0.000003 30 H -0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 31 H 0.000000 -0.000000 -0.000000 0.000000 -0.000050 0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000006 -0.000000 34 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 25 26 27 28 29 30 1 C -0.000186 0.000046 -0.017537 -0.088712 0.005222 -0.002218 2 C 0.000023 -0.006438 -0.031946 0.379494 -0.024290 -0.032262 3 C -0.030838 -0.035491 0.348961 -0.048569 -0.006488 0.000357 4 C 0.364423 0.362981 -0.064751 -0.021196 0.002234 0.000309 5 C -0.047210 -0.035950 -0.002306 0.000341 -0.000136 -0.000023 6 C 0.001198 -0.004397 -0.000037 -0.000007 0.000007 0.000001 7 C 0.002529 0.000022 -0.000006 -0.000000 -0.000000 0.000000 8 C -0.000090 0.000011 -0.000000 -0.000000 0.000000 0.000000 9 C -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 17 H 0.000002 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000207 0.000008 0.000003 0.000000 -0.000000 -0.000000 19 C -0.000300 0.002552 0.000002 -0.000004 -0.000003 -0.000000 20 H -0.000023 -0.000069 0.000000 0.000000 0.000000 0.000000 21 H 0.000036 0.002642 -0.000000 -0.000008 -0.000002 0.000000 22 H 0.000083 0.000190 0.000001 -0.000000 0.000006 0.000000 23 H 0.006317 -0.005093 -0.000171 0.000215 0.000006 0.000005 24 H -0.004248 0.005348 0.004739 0.000007 0.000003 0.000000 25 H 0.597871 -0.035835 -0.002443 0.000437 -0.000161 0.000044 26 H -0.035835 0.590621 0.005382 0.002980 0.008216 -0.000211 27 H -0.002443 0.005382 0.631230 0.007897 -0.000039 -0.000174 28 C 0.000437 0.002980 0.007897 5.189006 0.359986 0.364651 29 H -0.000161 0.008216 -0.000039 0.359986 0.559223 -0.028078 30 H 0.000044 -0.000211 -0.000174 0.364651 -0.028078 0.575956 31 H -0.000023 -0.000202 -0.000186 0.364058 -0.028247 -0.037047 32 H -0.000010 0.000014 0.008942 0.005194 -0.000186 -0.000042 33 H -0.000004 0.000000 0.000256 -0.001091 -0.000053 -0.000871 34 H 0.000019 -0.000000 0.000288 -0.000835 -0.000033 0.004756 31 32 33 34 1 C -0.001978 0.363326 0.363292 0.362945 2 C -0.031485 -0.028948 -0.032402 -0.032354 3 C -0.000466 -0.005101 -0.001459 -0.001391 4 C 0.000694 0.000002 -0.000121 -0.000215 5 C 0.000045 -0.000004 0.000015 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C -0.000000 0.000000 -0.000000 0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 -0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 23 H -0.000050 -0.000001 -0.000006 0.000001 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000202 0.000014 0.000000 -0.000000 27 H -0.000186 0.008942 0.000256 0.000288 28 C 0.364058 0.005194 -0.001091 -0.000835 29 H -0.028247 -0.000186 -0.000053 -0.000033 30 H -0.037047 -0.000042 -0.000871 0.004756 31 H 0.577631 -0.000028 0.004749 -0.000872 32 H -0.000028 0.559884 -0.027461 -0.027554 33 H 0.004749 -0.027461 0.583631 -0.038722 34 H -0.000872 -0.027554 -0.038722 0.583021 Mulliken charges: 1 1 C -0.506351 2 C 0.189647 3 C -0.161816 4 C -0.304562 5 C -0.332239 6 C 0.182727 7 C -0.185485 8 C -0.077258 9 C -0.209398 10 C 0.432365 11 C -0.537354 12 H 0.175235 13 H 0.165133 14 H 0.164992 15 O -0.470270 16 H 0.121103 17 H 0.163856 18 H 0.120082 19 C -0.525175 20 H 0.171682 21 H 0.167124 22 H 0.161461 23 H 0.146942 24 H 0.144412 25 H 0.148183 26 H 0.142675 27 H 0.111895 28 C -0.513844 29 H 0.152812 30 H 0.154846 31 H 0.153411 32 H 0.151972 33 H 0.150248 34 H 0.150949 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053182 2 C 0.189647 3 C -0.049921 4 C -0.013704 5 C -0.040886 6 C 0.182727 7 C -0.065403 8 C 0.086598 9 C -0.088295 10 C 0.432365 11 C -0.031993 15 O -0.470270 19 C -0.024908 28 C -0.052776 Electronic spatial extent (au): = 6781.5667 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2056 Y= -1.6877 Z= 0.5137 Tot= 3.6590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.4807 YY= -84.1924 ZZ= -88.2728 XY= -14.0335 XZ= 1.4722 YZ= 0.4577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8320 YY= 4.4562 ZZ= 0.3758 XY= -14.0335 XZ= 1.4722 YZ= 0.4577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.2770 YYY= -0.3920 ZZZ= -2.2803 XYY= -1.0430 XXY= -65.1101 XXZ= 9.4332 XZZ= 5.9813 YZZ= 2.8115 YYZ= 1.8537 XYZ= 4.9612 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8299.7563 YYYY= -647.1939 ZZZZ= -205.5972 XXXY= -381.0159 XXXZ= 47.8470 YYYX= 6.4257 YYYZ= -1.2178 ZZZX= -13.6754 ZZZY= 0.5146 XXYY= -1523.7803 XXZZ= -1415.6513 YYZZ= -141.3040 XXYZ= 19.1667 YYXZ= -0.3655 ZZXY= -5.9249 N-N= 7.943946846807D+02 E-N=-2.938902040911D+03 KE= 5.768924331319D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\t-t pseudoionone C13H20O\\0,1\C,-0.0782776874,-0.0034307675,-0.1141822889\C,-0.1881603 167,0.0574077691,1.3914344359\C,0.8937996262,-0.1259609074,2.164333176 2\C,0.9912978448,-0.1128638615,3.6661940541\C,1.4058171404,-1.49941032 56,4.2316182857\C,1.6185258846,-1.5110574532,5.728669834\C,2.870694517 8,-1.6383832255,6.2315703988\C,3.2519403106,-1.6503832164,7.6246286903 \C,4.5228457571,-1.7742688428,8.0692454577\C,4.8334486554,-1.777955286 2,9.5170569336\C,6.2990520855,-1.9257042203,9.8946733911\H,6.403906948 8,-1.9148410046,10.9811606502\H,6.70640596,-2.8638207758,9.4960239126\ H,6.8923036131,-1.1105429344,9.4605282513\O,3.9644557406,-1.6687489776 ,10.3740702755\H,5.3502114056,-1.874331806,7.3679823341\H,2.4850865394 ,-1.5537244209,8.3901648784\H,3.6899724362,-1.743810542,5.5194621176\C ,0.3763220202,-1.3677693011,6.5697662172\H,0.5672240245,-1.444784704,7 .641432388\H,-0.1120593302,-0.4013960455,6.3878490129\H,-0.3555794344, -2.1409916107,6.2995961427\H,0.6240224483,-2.2244870087,3.9633763636\H ,2.3235086051,-1.8240920279,3.726165706\H,1.7502741922,0.620299269,3.9 75606355\H,0.0492057827,0.2058181012,4.1224296813\H,1.8397077174,-0.32 6774171,1.6569536677\C,-1.5804906709,0.3391872436,1.9019167907\H,-1.64 71147788,0.3701807007,2.9918701128\H,-1.9470549127,1.3007339842,1.5163 203109\H,-2.2844614918,-0.4250918026,1.5443704633\H,0.9456932999,-0.20 83966287,-0.4419567419\H,-0.7311443114,-0.78525495,-0.5274606171\H,-0. 3993550237,0.9423947206,-0.5730580296\\Version=ES64L-G16RevC.01\State= 1-A\HF=-582.6205394\RMSD=7.992e-09\RMSF=5.094e-06\Dipole=-0.1306035,0. 0451028,-1.4329082\Quadrupole=10.6170119,0.5170528,-11.1340648,-1.4616 541,1.0286502,0.6931546\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 1 hours 53 minutes 23.0 seconds. Elapsed time: 0 days 0 hours 9 minutes 31.6 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 22:55:59 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/513762/Gau-1577.chk" ------------------------ t-t pseudoionone C13H20O ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0782776874,-0.0034307675,-0.1141822889 C,0,-0.1881603167,0.0574077691,1.3914344359 C,0,0.8937996262,-0.1259609074,2.1643331762 C,0,0.9912978448,-0.1128638615,3.6661940541 C,0,1.4058171404,-1.4994103256,4.2316182857 C,0,1.6185258846,-1.5110574532,5.728669834 C,0,2.8706945178,-1.6383832255,6.2315703988 C,0,3.2519403106,-1.6503832164,7.6246286903 C,0,4.5228457571,-1.7742688428,8.0692454577 C,0,4.8334486554,-1.7779552862,9.5170569336 C,0,6.2990520855,-1.9257042203,9.8946733911 H,0,6.4039069488,-1.9148410046,10.9811606502 H,0,6.70640596,-2.8638207758,9.4960239126 H,0,6.8923036131,-1.1105429344,9.4605282513 O,0,3.9644557406,-1.6687489776,10.3740702755 H,0,5.3502114056,-1.874331806,7.3679823341 H,0,2.4850865394,-1.5537244209,8.3901648784 H,0,3.6899724362,-1.743810542,5.5194621176 C,0,0.3763220202,-1.3677693011,6.5697662172 H,0,0.5672240245,-1.444784704,7.641432388 H,0,-0.1120593302,-0.4013960455,6.3878490129 H,0,-0.3555794344,-2.1409916107,6.2995961427 H,0,0.6240224483,-2.2244870087,3.9633763636 H,0,2.3235086051,-1.8240920279,3.726165706 H,0,1.7502741922,0.620299269,3.975606355 H,0,0.0492057827,0.2058181012,4.1224296813 H,0,1.8397077174,-0.326774171,1.6569536677 C,0,-1.5804906709,0.3391872436,1.9019167907 H,0,-1.6471147788,0.3701807007,2.9918701128 H,0,-1.9470549127,1.3007339842,1.5163203109 H,0,-2.2844614918,-0.4250918026,1.5443704633 H,0,0.9456932999,-0.2083966287,-0.4419567419 H,0,-0.7311443114,-0.78525495,-0.5274606171 H,0,-0.3993550237,0.9423947206,-0.5730580296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 calculate D2E/DX2 analytically ! ! R2 R(1,32) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,33) 1.0992 calculate D2E/DX2 analytically ! ! R4 R(1,34) 1.0992 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3422 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.5095 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5051 calculate D2E/DX2 analytically ! ! R8 R(3,27) 1.092 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5537 calculate D2E/DX2 analytically ! ! R10 R(4,25) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(4,26) 1.0942 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5121 calculate D2E/DX2 analytically ! ! R13 R(5,23) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(5,24) 1.0968 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.3554 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.507 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4443 calculate D2E/DX2 analytically ! ! R18 R(7,18) 1.0906 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.3521 calculate D2E/DX2 analytically ! ! R20 R(8,17) 1.0879 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.4808 calculate D2E/DX2 analytically ! ! R22 R(9,16) 1.0892 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.5207 calculate D2E/DX2 analytically ! ! R24 R(10,15) 1.2254 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0916 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.0977 calculate D2E/DX2 analytically ! ! R27 R(11,14) 1.0977 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.0913 calculate D2E/DX2 analytically ! ! R29 R(19,21) 1.0979 calculate D2E/DX2 analytically ! ! R30 R(19,22) 1.0984 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.0924 calculate D2E/DX2 analytically ! ! R32 R(28,30) 1.0989 calculate D2E/DX2 analytically ! ! R33 R(28,31) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,32) 111.9635 calculate D2E/DX2 analytically ! ! A2 A(2,1,33) 111.1074 calculate D2E/DX2 analytically ! ! A3 A(2,1,34) 111.1078 calculate D2E/DX2 analytically ! ! A4 A(32,1,33) 108.0513 calculate D2E/DX2 analytically ! ! A5 A(32,1,34) 108.0226 calculate D2E/DX2 analytically ! ! A6 A(33,1,34) 106.3537 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6441 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 114.3061 calculate D2E/DX2 analytically ! ! A9 A(3,2,28) 125.0494 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.7278 calculate D2E/DX2 analytically ! ! A11 A(2,3,27) 117.1169 calculate D2E/DX2 analytically ! ! A12 A(4,3,27) 114.1496 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.8795 calculate D2E/DX2 analytically ! ! A14 A(3,4,25) 109.3461 calculate D2E/DX2 analytically ! ! A15 A(3,4,26) 111.2741 calculate D2E/DX2 analytically ! ! A16 A(5,4,25) 107.9654 calculate D2E/DX2 analytically ! ! A17 A(5,4,26) 109.7478 calculate D2E/DX2 analytically ! ! A18 A(25,4,26) 106.424 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.8717 calculate D2E/DX2 analytically ! ! A20 A(4,5,23) 108.0605 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 108.6436 calculate D2E/DX2 analytically ! ! A22 A(6,5,23) 109.6624 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 109.649 calculate D2E/DX2 analytically ! ! A24 A(23,5,24) 106.6948 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 119.8691 calculate D2E/DX2 analytically ! ! A26 A(5,6,19) 115.8411 calculate D2E/DX2 analytically ! ! A27 A(7,6,19) 124.2889 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 127.0498 calculate D2E/DX2 analytically ! ! A29 A(6,7,18) 117.44 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 115.5102 calculate D2E/DX2 analytically ! ! A31 A(7,8,9) 124.4732 calculate D2E/DX2 analytically ! ! A32 A(7,8,17) 119.4665 calculate D2E/DX2 analytically ! ! A33 A(9,8,17) 116.0603 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 121.2585 calculate D2E/DX2 analytically ! ! A35 A(8,9,16) 120.7103 calculate D2E/DX2 analytically ! ! A36 A(10,9,16) 118.0312 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 116.4364 calculate D2E/DX2 analytically ! ! A38 A(9,10,15) 122.3338 calculate D2E/DX2 analytically ! ! A39 A(11,10,15) 121.2298 calculate D2E/DX2 analytically ! ! A40 A(10,11,12) 109.8023 calculate D2E/DX2 analytically ! ! A41 A(10,11,13) 110.5189 calculate D2E/DX2 analytically ! ! A42 A(10,11,14) 110.5191 calculate D2E/DX2 analytically ! ! A43 A(12,11,13) 109.5319 calculate D2E/DX2 analytically ! ! A44 A(12,11,14) 109.5333 calculate D2E/DX2 analytically ! ! A45 A(13,11,14) 106.8855 calculate D2E/DX2 analytically ! ! A46 A(6,19,20) 113.4031 calculate D2E/DX2 analytically ! ! A47 A(6,19,21) 110.9693 calculate D2E/DX2 analytically ! ! A48 A(6,19,22) 110.1836 calculate D2E/DX2 analytically ! ! A49 A(20,19,21) 107.6166 calculate D2E/DX2 analytically ! ! A50 A(20,19,22) 107.9646 calculate D2E/DX2 analytically ! ! A51 A(21,19,22) 106.4058 calculate D2E/DX2 analytically ! ! A52 A(2,28,29) 113.5135 calculate D2E/DX2 analytically ! ! A53 A(2,28,30) 110.6311 calculate D2E/DX2 analytically ! ! A54 A(2,28,31) 110.5506 calculate D2E/DX2 analytically ! ! A55 A(29,28,30) 107.7536 calculate D2E/DX2 analytically ! ! A56 A(29,28,31) 107.7762 calculate D2E/DX2 analytically ! ! A57 A(30,28,31) 106.3021 calculate D2E/DX2 analytically ! ! D1 D(32,1,2,3) 0.1772 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,28) 179.944 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 121.096 calculate D2E/DX2 analytically ! ! D4 D(33,1,2,28) -59.1372 calculate D2E/DX2 analytically ! ! D5 D(34,1,2,3) -120.7051 calculate D2E/DX2 analytically ! ! D6 D(34,1,2,28) 59.0617 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.5903 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,27) -0.5196 calculate D2E/DX2 analytically ! ! D9 D(28,2,3,4) 0.6693 calculate D2E/DX2 analytically ! ! D10 D(28,2,3,27) 179.74 calculate D2E/DX2 analytically ! ! D11 D(1,2,28,29) 179.4072 calculate D2E/DX2 analytically ! ! D12 D(1,2,28,30) -59.3187 calculate D2E/DX2 analytically ! ! D13 D(1,2,28,31) 58.1631 calculate D2E/DX2 analytically ! ! D14 D(3,2,28,29) -0.8379 calculate D2E/DX2 analytically ! ! D15 D(3,2,28,30) 120.4362 calculate D2E/DX2 analytically ! ! D16 D(3,2,28,31) -122.082 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 115.6508 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,25) -124.7935 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,26) -7.5171 calculate D2E/DX2 analytically ! ! D20 D(27,3,4,5) -63.4427 calculate D2E/DX2 analytically ! ! D21 D(27,3,4,25) 56.113 calculate D2E/DX2 analytically ! ! D22 D(27,3,4,26) 173.3894 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 175.6537 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,23) -62.2507 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,24) 53.1478 calculate D2E/DX2 analytically ! ! D26 D(25,4,5,6) 55.2893 calculate D2E/DX2 analytically ! ! D27 D(25,4,5,23) 177.3848 calculate D2E/DX2 analytically ! ! D28 D(25,4,5,24) -67.2167 calculate D2E/DX2 analytically ! ! D29 D(26,4,5,6) -60.3188 calculate D2E/DX2 analytically ! ! D30 D(26,4,5,23) 61.7767 calculate D2E/DX2 analytically ! ! D31 D(26,4,5,24) 177.1753 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -109.4303 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,19) 70.2546 calculate D2E/DX2 analytically ! ! D34 D(23,5,6,7) 129.3619 calculate D2E/DX2 analytically ! ! D35 D(23,5,6,19) -50.9532 calculate D2E/DX2 analytically ! ! D36 D(24,5,6,7) 12.5219 calculate D2E/DX2 analytically ! ! D37 D(24,5,6,19) -167.7932 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) 179.1102 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,18) -0.8689 calculate D2E/DX2 analytically ! ! D40 D(19,6,7,8) -0.5465 calculate D2E/DX2 analytically ! ! D41 D(19,6,7,18) 179.4744 calculate D2E/DX2 analytically ! ! D42 D(5,6,19,20) 176.3338 calculate D2E/DX2 analytically ! ! D43 D(5,6,19,21) -62.3986 calculate D2E/DX2 analytically ! ! D44 D(5,6,19,22) 55.1916 calculate D2E/DX2 analytically ! ! D45 D(7,6,19,20) -3.9969 calculate D2E/DX2 analytically ! ! D46 D(7,6,19,21) 117.2707 calculate D2E/DX2 analytically ! ! D47 D(7,6,19,22) -125.1392 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,9) -179.6544 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,17) 0.2701 calculate D2E/DX2 analytically ! ! D50 D(18,7,8,9) 0.325 calculate D2E/DX2 analytically ! ! D51 D(18,7,8,17) -179.7505 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,10) -179.9928 calculate D2E/DX2 analytically ! ! D53 D(7,8,9,16) 0.023 calculate D2E/DX2 analytically ! ! D54 D(17,8,9,10) 0.0804 calculate D2E/DX2 analytically ! ! D55 D(17,8,9,16) -179.9038 calculate D2E/DX2 analytically ! ! D56 D(8,9,10,11) 179.9079 calculate D2E/DX2 analytically ! ! D57 D(8,9,10,15) -0.0795 calculate D2E/DX2 analytically ! ! D58 D(16,9,10,11) -0.1075 calculate D2E/DX2 analytically ! ! D59 D(16,9,10,15) 179.9051 calculate D2E/DX2 analytically ! ! D60 D(9,10,11,12) 179.9981 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,13) -59.0596 calculate D2E/DX2 analytically ! ! D62 D(9,10,11,14) 59.0538 calculate D2E/DX2 analytically ! ! D63 D(15,10,11,12) -0.0144 calculate D2E/DX2 analytically ! ! D64 D(15,10,11,13) 120.9279 calculate D2E/DX2 analytically ! ! D65 D(15,10,11,14) -120.9586 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 -0.078278 -0.003431 -0.114182 2 6 0 -0.188160 0.057408 1.391434 3 6 0 0.893800 -0.125961 2.164333 4 6 0 0.991298 -0.112864 3.666194 5 6 0 1.405817 -1.499410 4.231618 6 6 0 1.618526 -1.511057 5.728670 7 6 0 2.870695 -1.638383 6.231570 8 6 0 3.251940 -1.650383 7.624629 9 6 0 4.522846 -1.774269 8.069245 10 6 0 4.833449 -1.777955 9.517057 11 6 0 6.299052 -1.925704 9.894673 12 1 0 6.403907 -1.914841 10.981161 13 1 0 6.706406 -2.863821 9.496024 14 1 0 6.892304 -1.110543 9.460528 15 8 0 3.964456 -1.668749 10.374070 16 1 0 5.350211 -1.874332 7.367982 17 1 0 2.485087 -1.553724 8.390165 18 1 0 3.689972 -1.743811 5.519462 19 6 0 0.376322 -1.367769 6.569766 20 1 0 0.567224 -1.444785 7.641432 21 1 0 -0.112059 -0.401396 6.387849 22 1 0 -0.355579 -2.140992 6.299596 23 1 0 0.624022 -2.224487 3.963376 24 1 0 2.323509 -1.824092 3.726166 25 1 0 1.750274 0.620299 3.975606 26 1 0 0.049206 0.205818 4.122430 27 1 0 1.839708 -0.326774 1.656954 28 6 0 -1.580491 0.339187 1.901917 29 1 0 -1.647115 0.370181 2.991870 30 1 0 -1.947055 1.300734 1.516320 31 1 0 -2.284461 -0.425092 1.544370 32 1 0 0.945693 -0.208397 -0.441957 33 1 0 -0.731144 -0.785255 -0.527461 34 1 0 -0.399355 0.942395 -0.573058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510847 0.000000 3 C 2.480238 1.342250 0.000000 4 C 3.930294 2.568004 1.505079 0.000000 5 C 4.829749 3.609860 2.534205 1.553719 0.000000 6 C 6.268253 4.953363 3.892071 2.569468 1.512132 7 C 7.185964 5.971534 4.768433 3.527109 2.482939 8 C 8.584404 7.321445 6.139993 4.810787 3.865680 9 C 9.553779 8.375069 7.124246 5.883788 4.951646 10 C 10.956038 9.726811 8.503674 7.194946 6.305720 11 C 12.022590 10.877579 9.602812 8.381682 7.496377 12 H 12.991491 11.802880 10.549778 9.276432 8.408912 13 H 12.106603 11.034174 9.748639 8.614937 7.594197 14 H 11.894948 10.798488 9.496626 8.330159 7.589088 15 O 11.363117 10.045476 8.899939 7.500403 6.656202 16 H 9.431413 8.374026 7.070670 5.983823 5.053275 17 H 9.016550 7.663173 6.582681 5.159785 4.296659 18 H 6.997612 5.943477 4.657565 3.657517 2.633560 19 C 6.836903 5.400453 4.606269 3.222377 2.558149 20 H 7.914779 6.472222 5.643099 4.213831 3.511845 21 H 6.514287 5.018013 4.350368 2.950941 2.856382 22 H 6.766285 5.380617 4.766728 3.586389 2.791178 23 H 4.696041 3.532927 2.777255 2.163830 1.099497 24 H 4.881768 3.911457 2.714229 2.169489 1.096840 25 H 4.523164 3.279073 2.138028 1.099686 2.162721 26 H 4.243692 2.745306 2.158138 1.094188 2.181770 27 H 2.630616 2.080948 1.092017 2.191484 2.862208 28 C 2.537457 1.509495 2.531272 3.151368 4.210224 29 H 3.499771 2.188097 2.717944 2.765731 3.788501 30 H 2.802091 2.157584 3.244354 3.905654 5.143482 31 H 2.792104 2.156542 3.251950 3.915383 4.689735 32 H 1.094515 2.172004 2.608110 4.109514 4.870394 33 H 1.099219 2.164964 3.212610 4.583193 5.265497 34 H 1.099201 2.164956 3.210443 4.584620 5.683834 6 7 8 9 10 6 C 0.000000 7 C 1.355377 0.000000 8 C 2.506415 1.444335 0.000000 9 C 3.739338 2.474898 1.352121 0.000000 10 C 4.975826 3.829661 2.469560 1.480759 0.000000 11 C 6.279717 5.025387 3.809697 2.551476 1.520663 12 H 7.116992 5.926097 4.612064 3.469496 2.151436 13 H 6.473751 5.183728 4.111920 2.826792 2.165067 14 H 6.473014 5.184412 4.112688 2.826753 2.165068 15 O 5.206534 4.284570 2.840325 2.373847 1.225376 16 H 4.092040 2.737719 2.125738 1.089182 2.212432 17 H 2.799340 2.194400 1.087866 2.074631 2.614378 18 H 2.094954 1.090610 2.152284 2.682536 4.158061 19 C 1.506999 2.531700 3.076002 4.428017 5.359175 20 H 2.183641 2.707613 2.692630 3.992308 4.672220 21 H 2.158886 3.232860 3.795535 5.118029 6.012063 22 H 2.149387 3.265897 3.874352 5.202420 6.116360 23 H 2.148087 3.245883 4.543161 5.679937 6.982981 24 H 2.145930 2.571177 4.011256 4.868461 6.311604 25 H 2.762837 3.383247 4.552622 5.493541 6.779769 26 H 2.826736 3.976223 5.095919 6.285822 7.478392 27 H 4.246213 4.869330 6.273714 7.100138 8.535200 28 C 5.319883 6.516881 7.749852 8.930473 10.178962 29 H 4.657632 5.911056 7.038883 8.273259 9.444059 30 H 6.193822 7.354094 8.546934 9.708557 10.930020 31 H 5.824173 7.072309 8.314002 9.525424 10.773050 32 H 6.342418 7.091294 8.512808 9.364216 10.805559 33 H 6.722121 7.706203 9.114273 10.123533 11.525731 34 H 7.057127 7.978509 9.341120 10.310079 11.687299 11 12 13 14 15 11 C 0.000000 12 H 1.091589 0.000000 13 H 1.097689 1.788211 0.000000 14 H 1.097687 1.788225 1.763463 0.000000 15 O 2.397121 2.525875 3.117283 3.117442 0.000000 16 H 2.699464 3.763904 2.710519 2.709275 3.316496 17 H 4.116825 4.711774 4.556184 4.556934 2.477427 18 H 5.097338 6.101217 5.115304 5.117417 4.862941 19 C 6.815059 7.489424 7.132399 7.133070 5.238132 20 H 6.177559 6.741039 6.568312 6.589951 4.365622 21 H 7.464830 8.114607 7.887696 7.681494 5.840729 22 H 7.566707 8.225500 7.785324 7.974028 5.957101 23 H 8.214348 9.096826 8.247080 8.411355 7.250127 24 H 7.339330 8.324232 7.319979 7.366543 6.849195 25 H 7.887260 8.784135 8.196179 7.714963 7.147215 26 H 8.770562 9.587576 9.089363 8.778160 7.610926 27 H 9.502755 10.502129 9.569346 9.329458 9.072132 28 C 11.449938 12.298940 11.687702 11.446509 10.322578 29 H 10.773177 11.570179 11.069963 10.814701 9.494411 30 H 12.190364 13.025425 12.486055 12.126787 11.055475 31 H 12.068807 12.913563 12.247934 12.138716 10.888492 32 H 11.766627 12.774649 11.789849 11.585994 11.323957 33 H 12.623199 13.587983 12.653372 12.569117 11.902630 34 H 12.754139 13.709418 12.898276 12.572020 12.070648 16 17 18 19 20 16 H 0.000000 17 H 3.058854 0.000000 18 H 2.488063 3.119105 0.000000 19 C 5.062937 2.792010 3.496402 0.000000 20 H 4.810016 2.061714 3.787312 1.091258 0.000000 21 H 5.741655 3.475960 4.124514 1.097947 1.766793 22 H 5.811076 3.575576 4.139185 1.098428 1.771100 23 H 5.835307 4.848705 3.471671 2.754739 3.760220 24 H 4.735640 4.674622 2.256010 3.476468 4.307868 25 H 5.539941 4.975405 3.425629 3.545395 4.370636 26 H 6.554487 5.219489 4.359809 2.927907 3.921251 27 H 6.880001 6.874449 4.511147 5.230764 6.219578 28 C 9.100119 7.887293 6.723340 5.341501 6.382576 29 H 8.552822 7.065273 6.272335 4.462747 5.460387 30 H 9.877909 8.662653 7.554500 6.168979 7.167738 31 H 9.710972 8.419460 7.296179 5.763941 6.807793 32 H 9.119773 9.065650 6.739961 7.129698 8.186151 33 H 10.025318 9.510979 7.551846 7.206694 8.297684 34 H 10.200568 9.741149 7.813904 7.547084 8.608760 21 22 23 24 25 21 H 0.000000 22 H 1.758773 0.000000 23 H 3.121465 2.534663 0.000000 24 H 3.878223 3.728335 1.762055 0.000000 25 H 3.214197 4.178549 3.059641 2.523067 0.000000 26 H 2.350923 3.226673 2.502418 3.074087 1.756982 27 H 5.118235 5.446540 3.224716 2.599550 2.506212 28 C 4.777901 5.195313 3.960040 4.821708 3.933600 29 H 3.805837 4.349150 3.582484 4.595636 3.545779 30 H 5.476883 6.103933 5.002570 5.734603 4.492363 31 H 5.308406 5.410829 4.189116 5.286854 4.825230 32 H 6.913923 7.132795 4.855415 4.677830 4.566065 33 H 6.953569 6.970493 4.906677 5.338860 5.330163 34 H 7.095248 7.532766 5.626338 5.792302 5.041329 26 27 28 29 30 26 H 0.000000 27 H 3.093238 0.000000 28 C 2.757603 3.493031 0.000000 29 H 2.045161 3.798115 1.092427 0.000000 30 H 3.460593 4.124092 1.098920 1.770068 0.000000 31 H 3.534182 4.126877 1.098880 1.770289 1.758722 32 H 4.669999 2.284447 3.489297 4.341494 3.805301 33 H 4.817951 3.404578 2.808493 3.815720 3.163357 34 H 4.774029 3.405458 2.807925 3.820085 2.624745 31 32 33 34 31 H 0.000000 32 H 3.798204 0.000000 33 H 2.614382 1.775348 0.000000 34 H 3.147562 1.775011 1.759812 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.908365 -1.238936 0.103759 2 6 0 -4.734957 -0.334231 -0.191671 3 6 0 -3.486964 -0.826015 -0.239596 4 6 0 -2.197412 -0.097454 -0.507024 5 6 0 -1.249055 -0.128319 0.723305 6 6 0 0.102437 0.500899 0.470132 7 6 0 1.207416 -0.280425 0.395285 8 6 0 2.562706 0.150796 0.143606 9 6 0 3.628871 -0.677793 0.073142 10 6 0 4.990250 -0.157630 -0.189006 11 6 0 6.109095 -1.186049 -0.243391 12 1 0 7.059978 -0.687891 -0.441446 13 1 0 6.173112 -1.735463 0.704748 14 1 0 5.912519 -1.927300 -1.028771 15 8 0 5.215370 1.035454 -0.354592 16 1 0 3.508511 -1.751844 0.208213 17 1 0 2.768953 1.208641 -0.004313 18 1 0 1.074811 -1.353473 0.538156 19 6 0 0.109574 1.999216 0.308762 20 1 0 1.110513 2.417757 0.191343 21 1 0 -0.482253 2.303164 -0.564647 22 1 0 -0.357059 2.476574 1.181073 23 1 0 -1.749688 0.391631 1.552709 24 1 0 -1.117407 -1.170620 1.038481 25 1 0 -1.676437 -0.576047 -1.348952 26 1 0 -2.381546 0.938872 -0.805972 27 1 0 -3.365228 -1.894251 -0.048405 28 6 0 -5.106721 1.110696 -0.420915 29 1 0 -4.247934 1.754878 -0.623184 30 1 0 -5.801066 1.202201 -1.267756 31 1 0 -5.632341 1.517293 0.454264 32 1 0 -5.596033 -2.275885 0.262343 33 1 0 -6.449533 -0.905278 1.000472 34 1 0 -6.636078 -1.225132 -0.719945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2723407 0.1647848 0.1570388 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.3946846807 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513762/Gau-1577.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) = -582.620539399 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 250 NOA= 53 NOB= 53 NVA= 197 NVB= 197 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 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=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.38D+02 1.50D+01. AX will form 60 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 5.62D+01 1.16D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.56D-01 9.82D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.03D-03 3.28D-03. 102 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 9.95D-07 9.64D-05. 51 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.80D-10 2.54D-06. 4 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 5.82D-13 1.17D-07. 1 vectors produced by pass 7 Test12= 1.04D-14 1.00D-09 XBig12= 5.09D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 566 with 105 vectors. Isotropic polarizability for W= 0.000000 164.60 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11877 -10.26165 -10.21076 -10.20132 -10.19375 Alpha occ. eigenvalues -- -10.19310 -10.19149 -10.19052 -10.18961 -10.18453 Alpha occ. eigenvalues -- -10.18294 -10.18065 -10.18002 -10.17910 -1.01690 Alpha occ. eigenvalues -- -0.83531 -0.81280 -0.78723 -0.75270 -0.73326 Alpha occ. eigenvalues -- -0.69546 -0.69306 -0.67888 -0.62503 -0.59150 Alpha occ. eigenvalues -- -0.53593 -0.52339 -0.51080 -0.47958 -0.46614 Alpha occ. eigenvalues -- -0.46377 -0.44312 -0.43804 -0.43268 -0.42992 Alpha occ. eigenvalues -- -0.42070 -0.41509 -0.40282 -0.38602 -0.38296 Alpha occ. eigenvalues -- -0.38072 -0.37579 -0.37411 -0.37021 -0.36204 Alpha occ. eigenvalues -- -0.35230 -0.34674 -0.33674 -0.32393 -0.30917 Alpha occ. eigenvalues -- -0.23698 -0.23491 -0.22174 Alpha virt. eigenvalues -- -0.06012 0.02523 0.03595 0.08140 0.09307 Alpha virt. eigenvalues -- 0.09886 0.10432 0.11246 0.12287 0.12895 Alpha virt. eigenvalues -- 0.13922 0.14393 0.15748 0.15974 0.16385 Alpha virt. eigenvalues -- 0.16887 0.17262 0.17636 0.18318 0.18747 Alpha virt. eigenvalues -- 0.19100 0.20430 0.21971 0.22746 0.23709 Alpha virt. eigenvalues -- 0.23785 0.25111 0.25319 0.26499 0.28403 Alpha virt. eigenvalues -- 0.32314 0.33553 0.33946 0.37231 0.40931 Alpha virt. eigenvalues -- 0.45068 0.46040 0.48966 0.49811 0.50901 Alpha virt. eigenvalues -- 0.51543 0.52533 0.53495 0.54747 0.55310 Alpha virt. eigenvalues -- 0.55770 0.56641 0.57893 0.58606 0.59581 Alpha virt. eigenvalues -- 0.59876 0.61117 0.62907 0.63506 0.64641 Alpha virt. eigenvalues -- 0.65925 0.66513 0.68844 0.69283 0.70161 Alpha virt. eigenvalues -- 0.71304 0.72768 0.73149 0.74054 0.74456 Alpha virt. eigenvalues -- 0.74871 0.77547 0.78412 0.80353 0.82384 Alpha virt. eigenvalues -- 0.82826 0.83334 0.83921 0.84244 0.86475 Alpha virt. eigenvalues -- 0.87285 0.87874 0.88913 0.89329 0.89535 Alpha virt. eigenvalues -- 0.90081 0.90569 0.91500 0.92128 0.92756 Alpha virt. eigenvalues -- 0.94444 0.94860 0.95141 0.95879 0.96931 Alpha virt. eigenvalues -- 0.97896 0.99172 1.01435 1.03348 1.03958 Alpha virt. eigenvalues -- 1.04987 1.07828 1.12605 1.16556 1.17431 Alpha virt. eigenvalues -- 1.17566 1.21953 1.23422 1.27998 1.29480 Alpha virt. eigenvalues -- 1.31760 1.35195 1.36070 1.37320 1.40427 Alpha virt. eigenvalues -- 1.41329 1.42615 1.43497 1.44777 1.46825 Alpha virt. eigenvalues -- 1.48042 1.50125 1.54062 1.61462 1.62440 Alpha virt. eigenvalues -- 1.67095 1.69842 1.71476 1.74709 1.79881 Alpha virt. eigenvalues -- 1.80973 1.81187 1.82321 1.84334 1.84495 Alpha virt. eigenvalues -- 1.85363 1.86760 1.90020 1.90222 1.92138 Alpha virt. eigenvalues -- 1.92849 1.93237 1.94574 1.97371 1.98964 Alpha virt. eigenvalues -- 2.01675 2.02346 2.04500 2.05222 2.06757 Alpha virt. eigenvalues -- 2.07674 2.11064 2.13421 2.15811 2.17458 Alpha virt. eigenvalues -- 2.19569 2.22127 2.22798 2.27307 2.27610 Alpha virt. eigenvalues -- 2.29024 2.30619 2.34616 2.36157 2.37060 Alpha virt. eigenvalues -- 2.38754 2.40070 2.41003 2.42221 2.44207 Alpha virt. eigenvalues -- 2.48420 2.49420 2.51920 2.52951 2.56377 Alpha virt. eigenvalues -- 2.61096 2.64626 2.68549 2.69537 2.72916 Alpha virt. eigenvalues -- 2.82342 2.87025 2.89645 2.95090 2.98207 Alpha virt. eigenvalues -- 3.05815 3.11235 3.15902 3.96892 4.08324 Alpha virt. eigenvalues -- 4.10666 4.15227 4.21186 4.22177 4.24352 Alpha virt. eigenvalues -- 4.28243 4.31168 4.33958 4.47614 4.50565 Alpha virt. eigenvalues -- 4.56522 4.59234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176899 0.363855 -0.025480 0.007010 -0.000081 0.000002 2 C 0.363855 4.589676 0.721217 -0.023427 -0.001651 0.000002 3 C -0.025480 0.721217 4.926471 0.360425 -0.042432 0.004002 4 C 0.007010 -0.023427 0.360425 5.095608 0.346367 -0.040278 5 C -0.000081 -0.001651 -0.042432 0.346367 5.151809 0.351216 6 C 0.000002 0.000002 0.004002 -0.040278 0.351216 4.700362 7 C 0.000000 -0.000001 0.000003 -0.004769 -0.017312 0.636779 8 C 0.000000 -0.000000 0.000002 -0.000126 0.006225 -0.012095 9 C -0.000000 0.000000 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0.373810 -0.020395 0.004521 -0.000119 0.000001 8 C 0.373810 4.928202 0.542170 -0.000499 0.008906 -0.000176 9 C -0.020395 0.542170 5.317983 0.301765 -0.132488 0.005833 10 C 0.004521 -0.000499 0.301765 4.450058 0.325727 -0.018989 11 C -0.000119 0.008906 -0.132488 0.325727 5.370727 0.347761 12 H 0.000001 -0.000176 0.005833 -0.018989 0.347761 0.527297 13 H -0.000000 -0.000331 0.004129 -0.021764 0.350455 -0.021816 14 H -0.000000 -0.000328 0.004128 -0.021759 0.350391 -0.021826 15 O 0.000950 0.000268 -0.102066 0.591923 -0.085529 0.006745 16 H -0.005942 -0.055011 0.350514 -0.036450 0.000348 -0.000051 17 H -0.045740 0.354552 -0.060732 -0.006783 0.001172 -0.000014 18 H 0.355253 -0.056974 -0.005322 0.000155 0.000005 0.000000 19 C -0.053206 -0.018037 0.000829 0.000008 0.000000 -0.000000 20 H -0.010330 0.006155 0.000304 -0.000033 -0.000001 0.000000 21 H -0.000303 0.000353 -0.000005 0.000000 0.000000 -0.000000 22 H 0.001233 0.000261 -0.000006 0.000000 0.000000 -0.000000 23 H 0.001230 -0.000202 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0.363722 0.361075 -0.004586 0.005553 20 H 0.363121 0.535416 -0.027003 -0.026783 -0.000026 -0.000164 21 H 0.363722 -0.027003 0.559937 -0.034694 -0.000385 -0.000025 22 H 0.361075 -0.026783 -0.034694 0.565721 0.005506 -0.000021 23 H -0.004586 -0.000026 -0.000385 0.005506 0.600607 -0.034073 24 H 0.005553 -0.000164 -0.000025 -0.000021 -0.034073 0.590655 25 H -0.000300 -0.000023 0.000036 0.000083 0.006317 -0.004248 26 H 0.002552 -0.000069 0.002642 0.000190 -0.005093 0.005348 27 H 0.000002 0.000000 -0.000000 0.000001 -0.000171 0.004739 28 C -0.000004 0.000000 -0.000008 -0.000000 0.000215 0.000007 29 H -0.000003 0.000000 -0.000002 0.000006 0.000006 0.000003 30 H -0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 31 H 0.000000 -0.000000 -0.000000 0.000000 -0.000050 0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000006 -0.000000 34 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 25 26 27 28 29 30 1 C -0.000186 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-0.001091 -0.000053 -0.000871 34 H 0.000019 -0.000000 0.000288 -0.000835 -0.000033 0.004756 31 32 33 34 1 C -0.001978 0.363326 0.363292 0.362945 2 C -0.031485 -0.028948 -0.032402 -0.032353 3 C -0.000466 -0.005101 -0.001459 -0.001391 4 C 0.000694 0.000002 -0.000121 -0.000215 5 C 0.000045 -0.000004 0.000015 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C -0.000000 0.000000 -0.000000 0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 -0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 23 H -0.000050 -0.000001 -0.000006 0.000001 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000202 0.000014 0.000000 -0.000000 27 H -0.000186 0.008942 0.000256 0.000288 28 C 0.364058 0.005194 -0.001091 -0.000835 29 H -0.028247 -0.000186 -0.000053 -0.000033 30 H -0.037047 -0.000042 -0.000871 0.004756 31 H 0.577631 -0.000028 0.004749 -0.000872 32 H -0.000028 0.559884 -0.027461 -0.027554 33 H 0.004749 -0.027461 0.583631 -0.038722 34 H -0.000872 -0.027554 -0.038722 0.583021 Mulliken charges: 1 1 C -0.506351 2 C 0.189649 3 C -0.161818 4 C -0.304562 5 C -0.332240 6 C 0.182727 7 C -0.185486 8 C -0.077259 9 C -0.209397 10 C 0.432367 11 C -0.537354 12 H 0.175235 13 H 0.165133 14 H 0.164992 15 O -0.470272 16 H 0.121103 17 H 0.163857 18 H 0.120082 19 C -0.525174 20 H 0.171682 21 H 0.167124 22 H 0.161461 23 H 0.146942 24 H 0.144412 25 H 0.148183 26 H 0.142675 27 H 0.111895 28 C -0.513844 29 H 0.152812 30 H 0.154845 31 H 0.153411 32 H 0.151972 33 H 0.150248 34 H 0.150949 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053182 2 C 0.189649 3 C -0.049922 4 C -0.013704 5 C -0.040886 6 C 0.182727 7 C -0.065404 8 C 0.086598 9 C -0.088294 10 C 0.432367 11 C -0.031993 15 O -0.470272 19 C -0.024908 28 C -0.052776 APT charges: 1 1 C 0.070485 2 C 0.115779 3 C -0.049942 4 C 0.113420 5 C 0.039695 6 C 0.314725 7 C -0.332510 8 C 0.377062 9 C -0.622275 10 C 1.135158 11 C -0.120758 12 H -0.004510 13 H 0.000123 14 H -0.000294 15 O -0.742467 16 H 0.013759 17 H 0.045758 18 H -0.003709 19 C -0.023419 20 H 0.006608 21 H -0.001587 22 H -0.010308 23 H -0.055318 24 H -0.036379 25 H -0.048846 26 H -0.027872 27 H -0.024988 28 C 0.049617 29 H -0.011540 30 H -0.032453 31 H -0.027982 32 H -0.014532 33 H -0.045795 34 H -0.044704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034547 2 C 0.115779 3 C -0.074929 4 C 0.036702 5 C -0.052002 6 C 0.314725 7 C -0.336219 8 C 0.422820 9 C -0.608516 10 C 1.135158 11 C -0.125439 15 O -0.742467 19 C -0.028707 28 C -0.022358 Electronic spatial extent (au): = 6781.5666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2056 Y= -1.6877 Z= 0.5137 Tot= 3.6590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.4806 YY= -84.1925 ZZ= -88.2728 XY= -14.0335 XZ= 1.4722 YZ= 0.4577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8320 YY= 4.4562 ZZ= 0.3758 XY= -14.0335 XZ= 1.4722 YZ= 0.4577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.2775 YYY= -0.3920 ZZZ= -2.2803 XYY= -1.0429 XXY= -65.1103 XXZ= 9.4332 XZZ= 5.9813 YZZ= 2.8115 YYZ= 1.8537 XYZ= 4.9612 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8299.7551 YYYY= -647.1940 ZZZZ= -205.5972 XXXY= -381.0172 XXXZ= 47.8475 YYYX= 6.4257 YYYZ= -1.2178 ZZZX= -13.6754 ZZZY= 0.5146 XXYY= -1523.7807 XXZZ= -1415.6513 YYZZ= -141.3040 XXYZ= 19.1667 YYXZ= -0.3655 ZZXY= -5.9249 N-N= 7.943946846807D+02 E-N=-2.938902046375D+03 KE= 5.768924364389D+02 Exact polarizability: 272.850 -24.167 134.074 -11.555 -2.543 86.862 Approx polarizability: 341.451 -43.108 207.517 -20.905 -4.091 129.443 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 0.0005 0.0008 0.5392 1.3212 5.4064 Low frequencies --- 14.2684 29.9065 45.2932 Diagonal vibrational polarizability: 33.1328887 6.2174876 66.5934771 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 -- 14.2041 29.9046 45.2919 Red. masses -- 3.0787 3.6839 3.9559 Frc consts -- 0.0004 0.0019 0.0048 IR Inten -- 0.0174 0.2629 3.3560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.09 0.20 0.10 -0.01 -0.04 0.14 2 6 -0.02 0.01 0.06 -0.02 0.08 0.02 -0.06 -0.01 0.04 3 6 -0.02 0.02 -0.09 -0.06 -0.03 0.03 -0.03 0.05 0.08 4 6 -0.04 0.05 -0.08 -0.01 -0.15 -0.02 -0.06 0.08 0.01 5 6 -0.00 -0.02 -0.11 0.01 -0.16 -0.04 0.03 0.00 -0.06 6 6 -0.00 -0.02 -0.11 -0.01 -0.13 -0.03 0.02 0.00 -0.09 7 6 0.01 -0.01 -0.06 0.02 -0.10 -0.04 0.02 0.00 -0.10 8 6 0.01 -0.01 -0.03 0.00 -0.04 -0.02 0.03 0.00 -0.03 9 6 0.02 -0.00 0.03 0.04 0.00 -0.02 0.02 -0.01 -0.06 10 6 0.03 0.00 0.06 0.02 0.08 0.02 0.05 -0.01 0.06 11 6 0.04 0.01 0.14 0.08 0.14 0.03 0.01 -0.04 -0.12 12 1 0.04 0.02 0.16 0.05 0.19 0.05 0.04 -0.03 0.04 13 1 0.01 0.05 0.16 0.09 0.13 0.02 -0.06 -0.26 -0.24 14 1 0.08 -0.02 0.16 0.13 0.14 0.02 0.01 0.15 -0.30 15 8 0.02 0.00 0.03 -0.04 0.09 0.04 0.09 0.02 0.29 16 1 0.03 0.00 0.06 0.09 -0.00 -0.03 -0.01 -0.02 -0.19 17 1 0.01 -0.01 -0.06 -0.04 -0.03 -0.00 0.06 0.02 0.09 18 1 0.01 -0.01 -0.03 0.05 -0.10 -0.06 0.01 -0.00 -0.13 19 6 -0.01 -0.03 -0.16 -0.04 -0.13 -0.01 0.02 0.00 -0.08 20 1 -0.00 -0.02 -0.08 -0.05 -0.10 0.01 0.03 0.01 -0.05 21 1 0.08 -0.07 -0.24 -0.04 -0.12 -0.01 0.05 0.00 -0.10 22 1 -0.10 -0.00 -0.23 -0.06 -0.15 -0.01 -0.01 0.00 -0.10 23 1 0.03 -0.07 -0.07 0.01 -0.17 -0.02 0.09 -0.04 0.00 24 1 -0.00 -0.04 -0.17 0.02 -0.16 -0.05 0.04 -0.02 -0.13 25 1 -0.07 0.12 -0.13 -0.05 -0.23 -0.01 -0.12 0.13 -0.06 26 1 -0.07 0.07 0.00 0.07 -0.15 -0.07 -0.09 0.09 0.08 27 1 -0.01 -0.01 -0.23 -0.15 -0.03 0.09 0.02 0.07 0.18 28 6 -0.04 0.04 0.27 0.10 0.10 -0.06 -0.14 -0.05 -0.12 29 1 -0.05 0.06 0.29 0.15 0.01 -0.12 -0.17 -0.03 -0.18 30 1 -0.10 0.15 0.33 0.09 0.10 -0.05 -0.14 -0.18 -0.13 31 1 0.03 -0.08 0.36 0.16 0.20 -0.08 -0.16 0.01 -0.16 32 1 0.01 -0.05 -0.13 -0.18 0.18 0.16 0.05 -0.00 0.25 33 1 0.06 -0.15 0.10 -0.05 0.30 0.09 -0.01 0.03 0.12 34 1 -0.05 0.07 0.07 -0.11 0.21 0.11 -0.02 -0.16 0.15 4 5 6 A A A Frequencies -- 48.7507 57.4679 99.8889 Red. masses -- 2.9684 2.5523 3.6728 Frc consts -- 0.0042 0.0050 0.0216 IR Inten -- 0.8529 0.9618 0.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.06 0.02 -0.01 0.09 -0.09 0.03 -0.11 2 6 0.07 -0.03 0.01 0.01 -0.02 0.02 -0.03 -0.01 0.02 3 6 0.04 -0.10 -0.08 0.01 -0.02 -0.01 -0.05 -0.05 0.08 4 6 0.06 -0.15 -0.11 0.00 -0.02 -0.05 -0.03 -0.08 0.08 5 6 -0.04 0.06 -0.02 -0.01 0.02 -0.04 0.04 -0.12 0.03 6 6 -0.04 0.06 -0.01 -0.01 0.03 -0.03 -0.02 0.01 -0.00 7 6 -0.04 0.06 0.02 -0.03 0.02 -0.16 0.05 0.11 -0.03 8 6 -0.03 0.04 0.03 -0.02 0.02 -0.12 0.03 0.17 -0.04 9 6 -0.05 0.02 0.01 -0.03 0.00 -0.11 0.01 0.14 -0.04 10 6 -0.04 -0.01 0.02 0.00 -0.01 0.01 0.06 0.00 -0.01 11 6 -0.09 -0.05 -0.12 0.00 -0.02 0.18 -0.06 -0.14 0.04 12 1 -0.07 -0.07 -0.07 0.02 -0.04 0.25 0.02 -0.26 0.08 13 1 -0.10 -0.18 -0.19 -0.10 0.04 0.22 -0.17 -0.15 0.03 14 1 -0.13 0.05 -0.21 0.08 -0.07 0.21 -0.11 -0.11 0.02 15 8 0.01 -0.00 0.13 0.03 -0.02 -0.01 0.20 -0.03 -0.02 16 1 -0.08 0.02 -0.03 -0.05 0.00 -0.14 -0.06 0.14 -0.04 17 1 -0.01 0.04 0.07 0.00 0.02 -0.07 0.02 0.17 -0.03 18 1 -0.05 0.06 0.04 -0.04 0.01 -0.27 0.13 0.10 -0.04 19 6 -0.04 0.06 -0.05 0.01 0.05 0.17 -0.15 0.01 -0.01 20 1 -0.05 0.05 -0.17 -0.01 0.03 -0.08 -0.17 0.10 0.13 21 1 -0.14 0.04 0.02 -0.25 0.20 0.40 -0.06 -0.05 -0.10 22 1 0.07 0.08 -0.00 0.30 -0.05 0.38 -0.32 -0.03 -0.08 23 1 -0.13 0.18 -0.14 -0.02 0.03 -0.05 0.05 -0.21 0.10 24 1 -0.04 0.12 0.15 0.01 0.03 -0.02 0.14 -0.13 -0.05 25 1 0.13 -0.30 0.02 0.01 -0.06 -0.02 -0.07 -0.07 0.05 26 1 0.09 -0.20 -0.30 0.00 -0.04 -0.09 -0.01 -0.07 0.11 27 1 -0.01 -0.11 -0.10 0.01 -0.01 0.02 -0.09 -0.06 0.07 28 6 0.15 0.00 0.08 0.00 -0.02 -0.01 0.03 0.01 0.03 29 1 0.17 -0.05 0.01 -0.00 -0.03 -0.08 0.08 0.01 0.20 30 1 0.07 0.07 0.15 -0.04 -0.05 0.02 0.17 0.07 -0.07 31 1 0.27 0.02 0.14 0.05 0.01 -0.00 -0.09 -0.03 -0.03 32 1 -0.02 0.01 0.01 0.02 -0.00 0.11 -0.15 0.01 -0.10 33 1 0.11 0.04 0.11 0.05 0.02 0.10 -0.17 0.03 -0.16 34 1 -0.02 0.11 0.11 -0.01 -0.03 0.11 -0.01 0.07 -0.18 7 8 9 A A A Frequencies -- 101.4961 111.6963 126.4842 Red. masses -- 2.1215 1.1331 1.5682 Frc consts -- 0.0129 0.0083 0.0148 IR Inten -- 0.5759 0.0010 0.2591 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.14 0.02 0.00 0.03 -0.03 0.00 -0.01 2 6 0.01 0.01 -0.02 0.01 0.00 -0.01 -0.03 0.00 -0.00 3 6 0.01 0.02 -0.09 0.01 0.01 -0.02 -0.03 0.01 -0.01 4 6 0.00 0.03 -0.10 0.01 0.01 -0.02 -0.03 0.00 -0.02 5 6 -0.01 -0.07 -0.10 -0.00 -0.01 -0.01 0.00 -0.02 -0.05 6 6 -0.01 -0.01 0.01 -0.00 -0.00 0.02 0.01 -0.01 -0.04 7 6 0.01 0.03 0.05 0.00 0.00 0.02 0.02 0.00 0.02 8 6 0.01 0.05 0.09 -0.00 0.01 0.01 0.03 0.01 0.04 9 6 0.01 0.04 0.06 -0.00 0.01 0.02 0.05 0.03 0.15 10 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.03 0.01 0.03 11 6 -0.03 -0.05 -0.02 -0.00 -0.00 0.03 0.01 -0.01 -0.06 12 1 -0.05 -0.11 -0.30 0.07 0.05 0.54 0.02 -0.02 -0.03 13 1 0.13 0.15 0.08 -0.35 -0.41 -0.19 0.01 -0.11 -0.12 14 1 -0.20 -0.21 0.17 0.25 0.33 -0.36 -0.01 0.07 -0.13 15 8 0.04 -0.02 -0.06 -0.01 -0.01 -0.06 0.03 -0.00 -0.05 16 1 -0.02 0.05 0.06 -0.00 0.01 0.04 0.06 0.04 0.25 17 1 0.00 0.06 0.09 -0.01 0.01 0.00 0.01 0.00 -0.05 18 1 0.04 0.02 0.00 0.00 0.00 0.02 0.04 0.01 0.04 19 6 -0.05 -0.01 0.09 -0.01 -0.00 0.02 -0.00 -0.01 0.01 20 1 -0.04 0.05 0.35 -0.00 0.01 0.14 -0.04 -0.05 -0.47 21 1 0.14 0.01 -0.04 0.09 -0.01 -0.05 -0.43 0.06 0.32 22 1 -0.28 -0.07 0.00 -0.13 -0.01 -0.04 0.46 -0.03 0.27 23 1 -0.04 -0.18 -0.05 -0.01 -0.03 -0.00 0.02 -0.04 -0.03 24 1 0.01 -0.10 -0.21 -0.00 -0.02 -0.03 0.01 -0.03 -0.07 25 1 -0.01 0.09 -0.14 0.01 0.03 -0.02 -0.06 0.01 -0.04 26 1 -0.00 0.06 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.01 27 1 0.03 0.02 -0.08 0.01 0.01 -0.02 -0.03 0.00 -0.01 28 6 -0.03 -0.01 -0.05 -0.00 -0.00 -0.01 -0.04 0.00 0.01 29 1 -0.07 -0.02 -0.25 -0.01 -0.01 -0.07 -0.05 0.01 0.02 30 1 -0.18 -0.07 0.06 -0.04 -0.02 0.02 -0.03 0.01 -0.00 31 1 0.12 0.06 0.01 0.04 0.02 0.01 -0.06 -0.01 0.00 32 1 0.07 0.01 0.14 0.03 0.00 0.03 -0.03 -0.00 -0.01 33 1 0.15 0.03 0.19 0.04 0.01 0.04 -0.04 -0.01 -0.00 34 1 -0.05 -0.03 0.22 -0.01 -0.01 0.05 -0.03 0.01 -0.01 10 11 12 A A A Frequencies -- 147.7821 186.2221 197.3741 Red. masses -- 1.0654 1.8509 2.3712 Frc consts -- 0.0137 0.0378 0.0544 IR Inten -- 0.0803 0.4026 0.0140 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.05 -0.00 -0.02 -0.08 -0.00 -0.01 2 6 0.01 0.00 0.01 -0.02 -0.01 0.04 -0.06 -0.01 0.03 3 6 0.01 -0.00 -0.01 -0.02 -0.02 0.04 -0.06 -0.02 0.00 4 6 0.00 0.00 -0.03 -0.02 -0.05 -0.04 -0.04 -0.06 -0.09 5 6 -0.00 -0.00 -0.02 -0.00 0.05 -0.05 -0.02 0.05 -0.08 6 6 -0.00 0.00 -0.01 0.01 0.03 -0.05 0.02 0.03 -0.00 7 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.10 0.03 0.02 0.11 8 6 -0.00 -0.00 0.01 0.00 -0.02 -0.06 0.05 0.01 0.18 9 6 -0.00 -0.00 0.01 0.03 -0.01 0.15 0.01 -0.02 -0.13 10 6 -0.01 -0.00 0.00 0.01 -0.00 0.05 0.03 -0.01 -0.06 11 6 -0.00 0.00 -0.00 0.02 0.01 -0.05 0.06 0.01 0.03 12 1 -0.01 0.00 -0.00 -0.00 0.02 -0.10 0.06 0.04 0.09 13 1 -0.00 -0.00 -0.01 0.09 -0.03 -0.07 0.01 0.04 0.05 14 1 -0.00 0.01 -0.01 -0.03 0.04 -0.06 0.14 -0.01 0.03 15 8 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 0.03 -0.01 -0.03 16 1 -0.00 -0.00 0.01 0.05 0.01 0.30 -0.02 -0.05 -0.39 17 1 -0.00 -0.00 0.01 -0.01 -0.04 -0.21 0.10 0.03 0.45 18 1 -0.01 -0.00 -0.01 -0.04 0.00 -0.13 -0.00 0.01 0.04 19 6 0.00 0.00 0.01 0.07 0.05 0.08 0.06 0.03 0.02 20 1 0.00 0.01 0.05 0.11 0.05 0.44 0.07 0.00 0.02 21 1 0.03 0.01 -0.00 0.34 0.14 -0.07 0.07 0.05 0.02 22 1 -0.03 -0.01 0.00 -0.20 -0.03 -0.02 0.08 0.04 0.02 23 1 -0.01 -0.01 -0.03 -0.00 0.09 -0.08 -0.05 0.10 -0.13 24 1 -0.01 -0.00 -0.03 -0.00 0.07 0.02 -0.04 0.07 0.00 25 1 -0.00 0.00 -0.03 -0.04 -0.13 -0.00 -0.06 -0.17 -0.04 26 1 -0.00 0.00 -0.03 -0.01 -0.07 -0.13 -0.02 -0.09 -0.20 27 1 0.01 -0.00 -0.02 -0.03 -0.02 0.06 -0.07 -0.02 0.01 28 6 0.01 -0.00 -0.02 0.00 -0.01 0.03 -0.05 -0.01 0.04 29 1 0.06 0.09 0.49 0.02 -0.01 0.10 -0.04 0.01 0.14 30 1 0.43 0.04 -0.36 0.06 0.01 -0.01 0.02 0.02 -0.03 31 1 -0.46 -0.14 -0.24 -0.05 -0.02 0.01 -0.14 -0.05 0.00 32 1 -0.00 -0.03 -0.14 -0.04 0.04 0.23 -0.07 0.04 0.26 33 1 0.15 -0.09 0.16 -0.25 0.14 -0.20 -0.26 0.16 -0.18 34 1 -0.10 0.14 0.15 0.13 -0.18 -0.18 0.08 -0.19 -0.15 13 14 15 A A A Frequencies -- 201.7536 248.7451 273.6171 Red. masses -- 1.3874 3.2217 2.9816 Frc consts -- 0.0333 0.1174 0.1315 IR Inten -- 0.2503 4.4668 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.01 0.03 -0.01 0.04 -0.02 0.00 -0.03 2 6 0.05 0.02 0.03 -0.02 0.03 -0.03 0.02 -0.03 0.04 3 6 0.05 0.03 -0.01 -0.02 0.03 -0.09 0.02 -0.02 0.09 4 6 0.02 0.04 -0.01 0.02 -0.01 -0.03 -0.02 0.02 0.01 5 6 0.02 -0.05 -0.02 -0.10 0.07 0.08 0.07 -0.04 -0.08 6 6 -0.01 -0.02 -0.00 -0.02 -0.11 0.07 0.05 -0.03 -0.07 7 6 -0.01 -0.00 0.00 -0.04 -0.13 0.04 0.02 -0.05 -0.04 8 6 -0.02 0.01 -0.00 -0.07 -0.02 -0.07 -0.02 0.05 0.09 9 6 -0.03 -0.00 -0.01 0.03 0.11 -0.02 -0.04 0.06 0.01 10 6 -0.04 -0.00 0.00 0.05 0.10 -0.02 -0.08 0.07 0.01 11 6 -0.04 -0.01 0.01 -0.08 -0.04 0.02 -0.21 -0.04 0.04 12 1 -0.04 -0.02 0.01 -0.00 -0.20 0.02 -0.12 -0.22 0.04 13 1 -0.05 -0.00 0.01 -0.18 -0.03 0.03 -0.33 -0.04 0.05 14 1 -0.05 -0.01 0.01 -0.18 -0.03 0.03 -0.33 -0.03 0.05 15 8 -0.04 0.00 0.01 0.17 0.08 -0.01 -0.06 0.07 -0.02 16 1 -0.04 0.00 -0.00 0.12 0.11 0.07 -0.04 0.05 -0.11 17 1 -0.02 0.01 -0.00 -0.21 -0.01 -0.17 -0.02 0.06 0.22 18 1 0.01 -0.00 0.01 0.01 -0.13 0.09 0.04 -0.06 -0.12 19 6 -0.06 -0.02 -0.03 0.10 -0.12 -0.00 0.21 -0.03 -0.02 20 1 -0.08 -0.00 -0.14 0.12 -0.18 -0.00 0.26 -0.14 0.00 21 1 -0.16 -0.05 0.03 0.14 -0.12 -0.03 0.25 0.08 -0.01 22 1 0.02 -0.02 0.02 0.12 -0.04 -0.03 0.27 -0.00 -0.00 23 1 0.01 -0.12 0.02 -0.13 0.28 -0.06 0.12 -0.11 -0.00 24 1 0.03 -0.08 -0.11 -0.26 0.11 0.27 0.10 -0.06 -0.16 25 1 0.02 0.10 -0.05 0.10 -0.11 0.07 -0.09 0.08 -0.07 26 1 0.01 0.06 0.06 0.08 -0.04 -0.16 -0.07 0.04 0.09 27 1 0.06 0.03 -0.01 -0.04 0.03 -0.11 0.05 -0.01 0.11 28 6 0.04 0.02 0.02 -0.07 0.02 0.01 0.07 -0.02 -0.01 29 1 0.05 0.05 0.16 -0.08 0.07 0.11 0.09 -0.07 -0.08 30 1 0.16 0.03 -0.08 -0.02 0.03 -0.03 0.04 -0.03 0.02 31 1 -0.10 -0.02 -0.05 -0.15 -0.05 -0.00 0.13 0.04 -0.01 32 1 0.16 0.09 0.48 0.10 0.03 0.20 -0.08 -0.03 -0.15 33 1 -0.24 0.25 -0.27 -0.03 0.08 -0.04 -0.00 -0.07 0.01 34 1 0.32 -0.40 -0.21 0.06 -0.19 0.00 -0.03 0.14 -0.02 16 17 18 A A A Frequencies -- 301.9839 330.0930 361.4024 Red. masses -- 2.5060 2.8922 2.6315 Frc consts -- 0.1346 0.1857 0.2025 IR Inten -- 0.7730 2.2604 2.4870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 0.05 0.07 -0.06 -0.04 -0.00 -0.04 -0.04 2 6 -0.00 -0.12 -0.04 0.03 0.02 0.08 0.00 0.00 0.12 3 6 0.00 -0.11 -0.10 0.02 0.04 0.11 0.00 0.02 0.11 4 6 -0.09 0.14 0.05 -0.05 0.06 -0.00 -0.05 0.04 -0.10 5 6 -0.05 0.04 0.02 -0.08 0.09 -0.02 -0.03 0.01 -0.13 6 6 -0.03 0.01 0.02 -0.06 -0.04 -0.07 -0.01 0.00 0.01 7 6 -0.03 -0.01 0.01 -0.09 -0.09 -0.12 0.00 0.00 0.21 8 6 -0.02 -0.02 -0.01 -0.03 -0.06 0.14 -0.04 -0.04 -0.12 9 6 0.01 0.00 -0.00 0.03 0.01 0.04 -0.00 -0.01 -0.06 10 6 0.03 0.00 -0.01 0.04 0.02 0.02 0.00 0.00 -0.06 11 6 0.04 0.01 -0.01 0.03 0.00 -0.01 0.01 0.00 0.01 12 1 0.03 0.03 -0.01 0.03 0.01 -0.04 0.02 0.00 0.05 13 1 0.05 0.01 -0.01 0.07 -0.02 -0.03 -0.04 0.04 0.03 14 1 0.06 0.01 -0.01 0.01 0.02 -0.02 0.06 -0.03 0.03 15 8 0.05 -0.00 -0.00 0.08 0.00 -0.06 0.04 0.01 0.05 16 1 0.04 0.00 0.01 0.05 -0.02 -0.19 0.06 0.02 0.21 17 1 -0.03 -0.02 -0.02 -0.06 -0.01 0.40 -0.11 -0.07 -0.44 18 1 -0.05 -0.00 0.02 -0.15 -0.10 -0.28 0.02 0.03 0.43 19 6 0.03 0.01 -0.00 -0.12 -0.04 0.00 -0.01 0.01 0.04 20 1 0.04 -0.03 -0.02 -0.16 0.05 0.03 -0.00 0.01 0.07 21 1 0.03 0.02 -0.00 -0.13 -0.06 0.00 -0.02 0.07 0.07 22 1 0.05 0.05 -0.01 -0.19 -0.11 0.01 0.01 -0.06 0.08 23 1 -0.01 -0.00 0.08 -0.03 0.23 -0.08 -0.08 -0.06 -0.12 24 1 -0.06 0.02 -0.05 -0.20 0.11 0.08 -0.05 -0.01 -0.20 25 1 -0.02 0.44 -0.08 -0.07 0.03 0.00 -0.15 0.01 -0.14 26 1 -0.26 0.18 0.30 -0.08 0.04 -0.05 -0.08 0.03 -0.11 27 1 0.10 -0.11 -0.18 0.07 0.05 0.17 0.06 0.04 0.17 28 6 0.15 -0.09 -0.00 0.12 0.02 -0.03 0.08 -0.00 -0.02 29 1 0.20 -0.15 0.04 0.17 -0.07 -0.10 0.12 -0.09 -0.11 30 1 0.19 0.01 -0.03 0.11 0.01 -0.02 0.08 -0.05 -0.03 31 1 0.16 -0.06 -0.01 0.17 0.16 -0.05 0.12 0.15 -0.07 32 1 -0.28 0.04 0.24 0.15 -0.06 -0.19 0.01 -0.07 -0.21 33 1 -0.08 0.31 -0.01 0.02 -0.25 0.00 -0.08 -0.22 -0.02 34 1 -0.11 0.03 0.04 0.09 0.01 -0.05 0.06 0.08 -0.09 19 20 21 A A A Frequencies -- 397.1330 425.5189 443.0486 Red. masses -- 2.3561 2.7215 3.0672 Frc consts -- 0.2189 0.2903 0.3547 IR Inten -- 2.3322 1.7891 3.2309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.15 -0.04 0.02 0.06 -0.03 -0.05 -0.02 0.01 2 6 0.10 -0.04 0.07 0.08 0.02 0.15 -0.03 -0.03 -0.00 3 6 0.11 -0.02 0.02 0.05 -0.02 -0.00 -0.00 0.03 -0.00 4 6 0.07 0.03 -0.05 0.02 0.00 -0.04 -0.01 0.07 -0.03 5 6 0.04 0.06 -0.03 -0.06 -0.05 0.01 -0.03 0.12 0.01 6 6 0.04 -0.00 -0.01 -0.07 -0.03 0.06 0.07 -0.13 -0.04 7 6 0.01 -0.05 0.00 -0.06 0.02 -0.04 0.16 0.02 -0.00 8 6 0.01 -0.07 0.01 -0.08 0.13 0.00 0.10 0.19 -0.03 9 6 0.04 -0.03 -0.00 -0.11 0.09 0.02 -0.02 0.05 -0.01 10 6 0.01 0.04 -0.00 -0.03 -0.07 0.03 -0.03 -0.06 0.00 11 6 -0.05 -0.02 0.01 0.10 0.05 -0.02 0.01 -0.02 0.00 12 1 0.01 -0.13 0.01 -0.04 0.30 -0.04 -0.01 0.03 0.01 13 1 -0.12 -0.02 0.02 0.28 0.03 -0.05 0.04 -0.02 0.00 14 1 -0.12 -0.01 0.02 0.25 0.05 -0.06 0.05 -0.03 -0.00 15 8 -0.01 0.04 -0.00 0.05 -0.10 -0.01 -0.13 -0.04 0.03 16 1 0.10 -0.04 -0.01 -0.23 0.10 -0.01 -0.19 0.08 0.03 17 1 -0.01 -0.06 0.01 -0.09 0.14 0.06 0.11 0.18 -0.06 18 1 -0.04 -0.04 0.01 0.03 -0.00 -0.12 0.34 -0.00 0.02 19 6 -0.10 -0.00 0.01 0.10 -0.05 -0.02 -0.04 -0.16 0.03 20 1 -0.16 0.14 0.01 0.16 -0.22 -0.07 -0.10 -0.02 0.08 21 1 -0.16 -0.07 0.03 0.15 -0.04 -0.05 -0.08 -0.17 0.06 22 1 -0.17 -0.09 0.02 0.19 0.11 -0.07 -0.11 -0.29 0.07 23 1 0.02 0.12 -0.08 -0.12 -0.11 0.00 0.06 0.44 -0.14 24 1 -0.03 0.07 0.03 -0.05 -0.07 -0.05 -0.29 0.16 0.27 25 1 0.08 0.05 -0.04 0.04 0.04 -0.04 -0.00 0.01 0.01 26 1 0.00 0.02 -0.05 -0.00 0.01 0.01 -0.01 0.04 -0.10 27 1 0.14 -0.02 0.03 0.05 -0.03 -0.06 0.06 0.04 0.01 28 6 -0.11 -0.11 0.03 -0.05 -0.05 -0.01 0.04 -0.02 -0.00 29 1 -0.26 0.08 -0.04 -0.14 0.04 -0.13 0.08 -0.08 0.01 30 1 -0.17 -0.33 0.05 -0.06 -0.30 -0.02 0.05 0.04 -0.01 31 1 -0.18 -0.19 0.02 -0.11 0.03 -0.08 0.06 0.02 -0.00 32 1 -0.33 0.06 -0.06 -0.10 0.02 -0.13 -0.06 -0.03 0.01 33 1 -0.06 0.25 -0.09 -0.09 0.00 -0.07 -0.04 -0.01 0.01 34 1 0.04 0.38 -0.11 0.14 0.24 -0.14 -0.05 -0.01 0.01 22 23 24 A A A Frequencies -- 467.2213 507.4562 543.0692 Red. masses -- 2.4752 2.5448 3.0432 Frc consts -- 0.3184 0.3861 0.5288 IR Inten -- 4.0782 1.4718 3.3849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.10 -0.04 0.01 -0.14 -0.07 0.03 2 6 -0.04 0.04 0.24 -0.06 -0.06 -0.05 -0.08 -0.04 0.04 3 6 -0.06 -0.01 -0.16 0.02 0.11 0.08 0.01 0.13 -0.07 4 6 0.01 -0.00 -0.01 0.06 0.06 -0.12 0.16 0.04 0.02 5 6 -0.00 -0.01 0.06 -0.01 -0.02 -0.03 0.15 0.01 0.03 6 6 0.02 0.02 0.07 0.03 0.03 0.25 0.06 0.00 -0.12 7 6 0.04 0.03 -0.05 -0.00 0.00 -0.07 -0.02 -0.09 0.03 8 6 0.07 -0.03 -0.01 0.01 -0.00 -0.03 -0.10 -0.02 0.03 9 6 0.06 -0.04 0.00 0.01 -0.01 0.01 -0.08 0.03 0.01 10 6 0.03 0.03 0.01 0.01 0.01 0.04 -0.07 -0.02 -0.00 11 6 -0.03 -0.03 0.01 -0.00 -0.01 0.00 -0.03 0.07 -0.00 12 1 0.04 -0.16 -0.00 0.01 -0.04 -0.04 -0.13 0.26 0.00 13 1 -0.10 -0.04 0.01 0.03 -0.04 -0.02 0.08 0.08 -0.01 14 1 -0.13 -0.01 0.02 -0.07 0.02 -0.01 0.11 0.05 -0.02 15 8 -0.05 0.04 -0.00 -0.02 0.01 -0.01 0.10 -0.05 -0.00 16 1 0.09 -0.05 -0.03 0.01 -0.01 -0.02 -0.09 0.03 0.00 17 1 0.13 -0.03 0.03 0.04 0.00 0.05 -0.21 0.00 0.03 18 1 0.01 0.02 -0.11 -0.03 -0.02 -0.30 -0.05 -0.07 0.14 19 6 -0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.02 0.02 -0.00 20 1 -0.01 0.02 -0.07 -0.02 -0.02 -0.23 -0.07 0.16 0.07 21 1 -0.02 -0.08 -0.04 -0.04 -0.34 -0.10 -0.07 0.11 0.06 22 1 -0.01 0.11 -0.06 0.01 0.29 -0.17 -0.07 -0.18 0.08 23 1 -0.03 -0.02 0.04 -0.16 -0.17 -0.02 0.21 0.02 0.06 24 1 0.01 -0.01 0.06 -0.03 -0.06 -0.18 0.18 0.01 0.01 25 1 0.07 0.04 0.01 -0.00 -0.13 -0.05 0.15 -0.15 0.12 26 1 0.05 0.02 0.03 0.17 0.04 -0.26 0.39 0.04 -0.12 27 1 -0.09 -0.06 -0.47 0.14 0.16 0.27 0.07 0.12 -0.17 28 6 0.02 0.02 -0.04 0.03 -0.04 0.01 0.02 -0.03 0.00 29 1 0.08 -0.11 -0.22 0.12 -0.13 0.10 0.14 -0.19 -0.01 30 1 0.10 -0.24 -0.14 0.04 0.16 0.03 0.08 0.03 -0.04 31 1 -0.02 0.37 -0.23 0.10 -0.07 0.07 0.06 0.12 -0.05 32 1 0.00 -0.06 -0.11 -0.15 -0.06 0.02 -0.18 -0.08 0.04 33 1 -0.23 -0.24 -0.03 -0.05 0.01 0.02 -0.14 -0.04 0.02 34 1 0.09 0.02 -0.12 -0.12 -0.01 0.03 -0.13 -0.04 0.02 25 26 27 A A A Frequencies -- 591.8561 603.6090 634.4471 Red. masses -- 2.4425 2.9477 3.5577 Frc consts -- 0.5041 0.6328 0.8437 IR Inten -- 2.3854 34.7593 3.8456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.05 0.01 -0.01 0.00 -0.01 0.00 2 6 0.00 0.00 -0.00 0.01 0.03 -0.00 -0.01 0.01 0.00 3 6 -0.00 -0.01 -0.00 -0.05 -0.13 -0.00 -0.02 -0.06 -0.01 4 6 -0.01 -0.00 -0.00 -0.09 -0.04 -0.01 -0.01 -0.02 0.01 5 6 0.01 0.00 -0.01 0.10 0.08 -0.07 0.11 0.05 -0.05 6 6 0.01 -0.00 -0.02 0.16 0.02 0.14 0.10 0.03 0.05 7 6 0.01 0.00 0.07 0.07 -0.07 -0.01 -0.05 -0.17 0.03 8 6 -0.01 -0.01 -0.08 -0.01 -0.01 -0.02 -0.14 0.04 0.01 9 6 -0.02 -0.01 -0.11 -0.05 -0.02 0.02 -0.01 0.19 -0.02 10 6 0.04 0.03 0.30 -0.10 -0.02 0.01 0.08 -0.01 -0.01 11 6 -0.00 0.01 0.03 -0.11 0.12 0.00 0.18 -0.18 -0.01 12 1 -0.06 -0.01 -0.31 -0.22 0.32 0.00 0.23 -0.27 -0.01 13 1 0.39 -0.33 -0.20 0.01 0.12 -0.01 0.14 -0.17 -0.00 14 1 -0.44 0.31 -0.15 0.02 0.11 -0.02 0.13 -0.17 -0.00 15 8 -0.01 -0.01 -0.10 0.11 -0.06 -0.01 -0.15 0.03 0.02 16 1 -0.05 -0.03 -0.29 -0.05 -0.01 0.07 -0.08 0.20 0.01 17 1 0.00 0.01 0.08 -0.05 -0.01 -0.02 -0.47 0.10 0.05 18 1 0.03 0.02 0.21 0.03 -0.09 -0.21 -0.12 -0.17 -0.05 19 6 -0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.06 0.00 20 1 -0.00 0.02 0.03 -0.13 0.25 -0.12 -0.09 0.28 -0.07 21 1 -0.01 0.05 0.02 -0.13 -0.35 -0.03 -0.10 -0.13 -0.00 22 1 -0.00 -0.06 0.03 -0.13 0.06 -0.08 -0.09 0.03 -0.03 23 1 0.01 0.01 -0.01 0.07 0.11 -0.10 0.10 -0.02 -0.01 24 1 0.01 0.01 -0.00 0.07 0.10 0.01 0.17 0.05 -0.08 25 1 -0.01 0.02 -0.01 -0.13 0.15 -0.14 -0.03 0.05 -0.05 26 1 -0.02 -0.00 0.01 -0.32 -0.04 0.12 -0.11 -0.03 0.06 27 1 -0.01 -0.01 -0.01 -0.15 -0.15 -0.08 -0.08 -0.08 -0.09 28 6 -0.00 0.00 -0.00 -0.02 0.06 -0.01 -0.01 0.04 -0.01 29 1 -0.00 0.01 -0.00 -0.06 0.11 -0.03 -0.02 0.04 -0.02 30 1 -0.00 0.00 -0.00 -0.03 0.01 -0.01 -0.01 0.01 -0.01 31 1 -0.00 0.00 -0.00 -0.04 0.05 -0.02 -0.02 0.05 -0.02 32 1 0.01 0.00 -0.00 0.13 0.03 -0.01 0.04 0.01 0.01 33 1 0.00 -0.00 0.00 0.04 -0.04 0.01 0.00 -0.03 0.01 34 1 0.00 -0.00 0.00 0.03 -0.06 0.01 -0.01 -0.05 0.01 28 29 30 A A A Frequencies -- 764.9656 812.0819 828.8444 Red. masses -- 1.5466 2.1734 2.1449 Frc consts -- 0.5332 0.8445 0.8682 IR Inten -- 1.3331 0.1440 2.3919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.02 -0.08 -0.07 0.02 -0.03 -0.02 0.03 2 6 0.01 -0.00 -0.00 0.05 -0.02 0.00 0.02 -0.01 0.02 3 6 0.05 -0.04 0.02 0.06 -0.13 -0.00 0.02 -0.05 -0.05 4 6 0.11 -0.04 -0.05 0.03 0.05 0.01 -0.01 0.02 -0.05 5 6 0.03 -0.05 -0.01 0.02 0.12 -0.00 -0.11 -0.04 0.09 6 6 -0.03 -0.00 0.00 -0.03 0.03 -0.01 0.04 -0.04 -0.01 7 6 -0.02 0.03 -0.00 -0.03 0.06 -0.01 0.06 -0.12 -0.03 8 6 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.04 0.01 -0.03 9 6 -0.01 -0.01 0.00 -0.02 -0.03 0.01 0.07 0.06 0.04 10 6 0.00 0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.04 -0.00 11 6 0.01 -0.01 -0.00 0.02 -0.01 -0.00 -0.05 0.03 -0.01 12 1 0.02 -0.02 0.00 0.04 -0.05 0.00 -0.09 0.11 0.03 13 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.05 0.07 0.02 14 1 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.04 -0.01 0.01 15 8 0.00 0.01 -0.00 0.01 0.02 -0.00 -0.02 -0.05 0.01 16 1 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 -0.00 0.03 -0.28 17 1 0.02 -0.01 0.01 0.07 -0.02 0.00 -0.07 0.05 0.11 18 1 -0.03 0.03 0.01 -0.05 0.07 0.05 0.17 -0.09 0.29 19 6 -0.01 0.00 -0.00 0.00 -0.13 0.01 0.01 0.15 -0.03 20 1 0.03 -0.08 0.01 0.01 -0.15 0.03 -0.03 0.27 0.03 21 1 0.03 0.05 -0.01 -0.01 -0.13 0.02 -0.03 0.22 0.02 22 1 0.03 0.03 0.00 -0.01 -0.15 0.02 -0.02 0.01 0.03 23 1 -0.12 0.25 -0.30 0.13 -0.25 0.29 -0.11 -0.19 0.18 24 1 -0.04 0.06 0.38 0.15 -0.00 -0.45 -0.13 -0.11 -0.13 25 1 0.03 0.39 -0.33 0.24 -0.09 0.22 0.16 0.03 0.06 26 1 -0.05 0.08 0.45 -0.13 -0.07 -0.31 -0.06 -0.01 -0.11 27 1 0.04 -0.01 0.21 0.11 -0.11 0.07 0.11 0.05 0.49 28 6 -0.03 0.10 -0.02 -0.03 0.16 -0.03 -0.01 0.06 -0.02 29 1 -0.04 0.13 0.00 -0.11 0.27 -0.03 -0.04 0.12 0.03 30 1 -0.03 0.15 -0.01 -0.06 0.11 -0.01 -0.05 0.13 0.02 31 1 -0.01 0.07 0.01 -0.05 0.10 -0.01 0.01 -0.04 0.04 32 1 -0.09 -0.07 -0.01 -0.11 -0.08 0.02 -0.05 -0.05 -0.07 33 1 -0.12 -0.10 0.02 -0.09 -0.09 0.02 -0.14 -0.11 -0.01 34 1 -0.05 -0.05 -0.00 -0.07 -0.07 0.01 0.07 0.04 -0.06 31 32 33 A A A Frequencies -- 854.5391 871.2369 925.5161 Red. masses -- 1.5335 1.6145 3.2281 Frc consts -- 0.6598 0.7220 1.6292 IR Inten -- 3.9663 8.0194 0.9693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.04 0.05 0.03 0.01 0.01 0.01 2 6 0.02 -0.01 0.01 -0.04 0.03 0.03 -0.01 0.01 0.01 3 6 0.02 -0.01 -0.02 -0.07 -0.01 -0.13 -0.02 0.00 -0.03 4 6 0.01 0.01 0.02 -0.02 -0.01 -0.02 0.03 -0.02 0.04 5 6 -0.04 -0.01 0.01 0.06 0.02 0.04 0.04 0.05 -0.05 6 6 -0.00 -0.02 -0.03 0.01 0.03 -0.01 -0.07 0.05 -0.02 7 6 0.01 -0.03 0.01 -0.01 0.04 -0.00 -0.06 0.04 0.09 8 6 0.03 0.02 0.11 -0.02 -0.01 0.01 0.02 -0.06 -0.05 9 6 0.00 0.00 -0.15 -0.05 -0.03 0.00 0.24 0.19 -0.02 10 6 0.00 -0.01 0.01 -0.01 0.02 -0.00 0.04 -0.10 0.01 11 6 -0.01 0.01 0.03 0.03 -0.02 -0.00 -0.12 0.05 0.01 12 1 -0.04 0.02 -0.07 0.05 -0.05 -0.00 -0.24 0.28 0.02 13 1 0.11 -0.10 -0.05 0.02 -0.03 -0.00 -0.02 0.09 0.02 14 1 -0.13 0.11 -0.04 0.01 -0.01 0.00 0.02 0.04 -0.02 15 8 -0.01 -0.01 0.01 0.01 0.03 -0.00 -0.07 -0.12 0.02 16 1 0.13 0.10 0.75 -0.04 -0.03 0.05 0.40 0.16 -0.20 17 1 -0.06 -0.02 -0.26 0.02 -0.02 -0.01 -0.13 0.00 0.11 18 1 -0.03 -0.08 -0.40 -0.05 0.05 -0.01 -0.30 0.01 -0.36 19 6 -0.00 0.04 -0.00 0.01 -0.06 0.01 -0.03 -0.09 0.03 20 1 -0.00 0.05 -0.02 -0.01 -0.03 0.00 0.05 -0.30 -0.01 21 1 0.00 0.02 -0.02 -0.02 -0.10 0.01 0.06 -0.07 -0.03 22 1 -0.00 0.08 -0.02 -0.02 -0.09 0.01 0.05 0.07 -0.02 23 1 0.02 -0.02 0.05 0.10 0.01 0.07 0.06 0.02 -0.02 24 1 -0.06 -0.03 -0.02 0.15 0.03 0.03 0.16 0.07 -0.03 25 1 0.07 -0.02 0.07 0.08 0.11 -0.03 0.04 0.05 0.01 26 1 0.02 -0.01 -0.03 -0.05 0.00 0.04 0.02 -0.01 0.08 27 1 0.06 0.02 0.13 -0.03 0.16 0.76 -0.04 0.03 0.13 28 6 -0.00 0.03 -0.01 0.01 -0.07 -0.01 -0.00 -0.02 -0.00 29 1 -0.02 0.05 0.01 0.07 -0.13 0.10 0.03 -0.06 0.02 30 1 -0.02 0.04 0.00 -0.02 0.12 0.03 0.00 0.02 -0.00 31 1 -0.00 -0.01 0.01 0.08 -0.16 0.08 0.02 -0.02 0.01 32 1 -0.04 -0.03 -0.01 0.10 0.04 -0.15 0.03 0.01 -0.03 33 1 -0.05 -0.03 -0.00 -0.16 -0.14 -0.03 -0.03 -0.03 -0.00 34 1 0.02 0.01 -0.02 0.21 0.11 -0.12 0.03 0.01 -0.02 34 35 36 A A A Frequencies -- 931.8809 969.0592 973.9800 Red. masses -- 1.8041 1.7632 1.4172 Frc consts -- 0.9230 0.9755 0.7921 IR Inten -- 7.0630 93.8923 1.1365 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.00 0.01 -0.00 -0.11 0.03 0.00 2 6 -0.02 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.08 -0.02 3 6 -0.02 -0.00 0.03 -0.01 -0.00 -0.00 -0.01 0.01 0.01 4 6 0.01 -0.01 -0.06 0.03 -0.01 0.02 0.02 0.01 -0.01 5 6 0.04 0.03 0.04 -0.00 0.02 -0.02 -0.00 0.00 0.01 6 6 0.00 0.04 0.06 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.04 0.00 -0.17 -0.04 -0.03 0.00 0.00 -0.00 0.01 8 6 0.02 -0.01 0.11 -0.00 0.04 -0.00 0.00 -0.00 -0.00 9 6 0.05 0.04 -0.07 -0.03 -0.02 0.01 -0.00 -0.00 0.00 10 6 0.01 -0.02 -0.00 0.13 -0.06 -0.01 -0.01 0.00 0.00 11 6 -0.03 0.01 0.01 0.02 0.17 -0.02 -0.00 -0.01 0.00 12 1 -0.07 0.08 -0.02 0.33 -0.42 -0.00 -0.01 0.01 0.00 13 1 0.05 -0.03 -0.01 -0.50 0.15 0.00 0.02 -0.00 0.00 14 1 -0.03 0.05 -0.02 -0.48 0.16 0.11 0.02 -0.01 -0.00 15 8 -0.02 -0.03 0.01 -0.01 -0.08 0.01 0.00 0.00 -0.00 16 1 0.15 0.06 0.19 -0.29 0.01 0.04 0.01 -0.00 0.01 17 1 -0.07 -0.03 -0.18 -0.06 0.05 -0.01 0.01 0.00 0.02 18 1 0.04 0.12 0.82 -0.03 -0.03 0.04 0.00 -0.01 -0.04 19 6 0.00 -0.05 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 20 1 0.01 -0.05 0.06 -0.01 0.03 -0.00 0.00 -0.00 0.01 21 1 -0.01 0.03 0.03 -0.01 -0.01 0.01 0.00 0.02 -0.00 22 1 0.00 -0.13 0.04 -0.01 -0.01 -0.00 0.00 -0.00 0.00 23 1 -0.10 -0.07 0.01 -0.03 -0.03 -0.01 -0.00 -0.01 0.01 24 1 0.11 0.02 -0.03 0.04 0.02 -0.05 -0.01 -0.01 -0.01 25 1 -0.02 0.08 -0.12 0.04 0.05 -0.01 0.03 0.01 -0.00 26 1 -0.06 0.01 0.04 0.00 -0.00 0.06 -0.00 0.01 -0.01 27 1 -0.08 -0.03 -0.10 -0.05 -0.00 0.01 -0.05 -0.00 -0.01 28 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.11 -0.05 0.00 29 1 0.02 -0.05 -0.00 0.01 -0.03 0.00 -0.21 0.36 -0.05 30 1 0.02 -0.03 -0.00 0.01 -0.01 -0.00 -0.07 -0.37 0.11 31 1 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.09 -0.37 0.03 32 1 0.07 0.04 0.00 0.05 0.02 -0.01 0.39 0.17 -0.07 33 1 0.03 -0.00 0.01 -0.01 -0.02 0.01 -0.14 -0.32 0.12 34 1 -0.02 -0.04 0.02 -0.01 -0.03 0.00 -0.16 -0.35 0.05 37 38 39 A A A Frequencies -- 994.6333 1005.9157 1017.9421 Red. masses -- 1.7070 2.3594 1.8648 Frc consts -- 0.9950 1.4066 1.1385 IR Inten -- 3.8367 1.5914 2.7542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.02 -0.02 -0.01 0.01 -0.02 -0.07 0.03 2 6 0.04 -0.02 0.01 0.02 0.02 0.01 0.07 -0.00 -0.00 3 6 0.02 0.00 -0.04 0.01 0.02 -0.08 0.05 0.11 -0.04 4 6 -0.13 0.05 -0.03 0.06 -0.03 0.22 -0.11 -0.05 0.02 5 6 0.14 -0.05 0.02 -0.07 0.02 -0.21 -0.04 -0.05 0.02 6 6 -0.02 -0.04 0.03 -0.01 -0.02 0.02 0.04 0.07 -0.02 7 6 -0.00 -0.01 -0.02 -0.00 -0.02 -0.06 -0.02 0.06 -0.01 8 6 -0.01 -0.01 0.02 0.02 0.02 0.06 -0.02 -0.02 0.01 9 6 -0.00 0.01 0.00 -0.00 -0.01 0.02 0.01 0.02 -0.00 10 6 0.02 -0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.00 11 6 0.00 0.02 0.00 -0.00 -0.02 0.02 -0.00 0.01 -0.00 12 1 0.04 -0.05 -0.01 -0.04 0.04 -0.03 0.01 -0.02 -0.00 13 1 -0.06 0.01 -0.00 0.09 -0.06 -0.02 -0.03 0.01 -0.00 14 1 -0.07 0.03 0.01 0.01 0.03 -0.03 -0.04 0.02 0.01 15 8 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 16 1 -0.03 0.00 -0.07 -0.04 -0.04 -0.31 0.03 0.01 -0.03 17 1 -0.05 -0.02 -0.10 -0.02 -0.05 -0.46 -0.07 -0.01 -0.02 18 1 0.02 0.01 0.13 0.09 0.02 0.33 -0.13 0.08 0.03 19 6 -0.08 0.04 0.03 -0.00 0.03 0.06 0.10 -0.06 0.00 20 1 0.08 -0.36 -0.02 -0.01 -0.02 -0.13 -0.09 0.39 -0.03 21 1 0.14 0.13 -0.09 0.02 -0.23 -0.06 -0.15 -0.30 0.08 22 1 0.14 0.36 -0.04 -0.01 0.30 -0.10 -0.17 -0.31 -0.00 23 1 0.34 0.25 -0.04 0.00 0.10 -0.21 -0.14 -0.03 -0.05 24 1 -0.06 -0.01 0.23 -0.16 0.03 -0.12 0.09 0.01 0.17 25 1 -0.24 -0.23 0.06 0.05 -0.08 0.24 -0.28 -0.14 -0.03 26 1 0.02 0.00 -0.26 0.14 -0.04 0.13 0.01 -0.02 0.07 27 1 0.18 0.03 0.03 0.00 0.07 0.21 0.14 0.12 -0.04 28 6 0.03 0.04 -0.02 0.01 -0.00 -0.00 0.05 0.03 -0.03 29 1 -0.10 0.22 -0.00 -0.01 0.03 0.00 -0.13 0.28 -0.00 30 1 -0.06 -0.01 0.04 -0.01 -0.02 0.01 -0.07 -0.05 0.06 31 1 -0.02 -0.12 0.02 -0.00 -0.05 0.01 -0.02 -0.20 0.04 32 1 -0.11 -0.06 -0.00 -0.04 -0.03 -0.01 -0.29 -0.16 0.03 33 1 -0.04 0.01 -0.02 -0.05 -0.02 -0.00 -0.06 0.06 -0.04 34 1 0.04 0.06 -0.02 0.02 0.02 -0.02 0.06 0.14 -0.03 40 41 42 A A A Frequencies -- 1030.8721 1032.6536 1056.3695 Red. masses -- 1.2583 1.3194 1.7436 Frc consts -- 0.7878 0.8290 1.1464 IR Inten -- 1.7563 33.1819 0.2812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.09 -0.00 -0.01 0.00 -0.00 0.01 -0.00 2 6 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.05 0.00 0.01 -0.03 0.00 -0.00 0.02 4 6 -0.02 -0.00 -0.01 -0.00 -0.01 0.07 0.00 0.00 -0.03 5 6 0.01 -0.01 0.01 -0.00 0.00 -0.07 -0.00 -0.01 0.03 6 6 0.00 0.01 -0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.04 7 6 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.01 8 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.08 0.01 0.00 0.06 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.01 -0.00 -0.05 10 6 0.00 -0.00 -0.00 0.01 0.01 0.06 0.03 0.02 0.18 11 6 0.00 0.00 0.00 -0.01 -0.01 -0.06 -0.02 -0.01 -0.14 12 1 0.00 -0.01 -0.00 0.01 0.02 0.12 0.04 0.03 0.28 13 1 -0.00 -0.00 -0.00 -0.14 0.17 0.06 -0.34 0.40 0.14 14 1 -0.01 0.01 -0.00 0.17 -0.16 0.05 0.37 -0.37 0.12 15 8 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.03 16 1 0.00 0.00 -0.02 0.07 0.05 0.49 -0.02 -0.01 -0.13 17 1 -0.02 -0.00 -0.02 0.11 0.08 0.68 -0.07 -0.05 -0.43 18 1 -0.02 0.01 -0.01 0.05 0.02 0.26 -0.02 -0.00 -0.07 19 6 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.03 20 1 -0.00 0.02 -0.00 0.01 -0.05 0.02 -0.01 0.04 -0.07 21 1 -0.01 -0.02 0.00 0.02 0.06 -0.01 -0.00 -0.16 -0.02 22 1 -0.01 -0.02 -0.00 0.02 0.01 0.01 -0.03 0.10 -0.05 23 1 0.01 0.01 0.00 -0.00 0.04 -0.09 0.02 -0.01 0.05 24 1 0.02 -0.00 0.04 -0.05 0.01 -0.02 0.01 -0.01 0.01 25 1 -0.02 -0.00 -0.01 -0.04 -0.06 0.07 0.03 0.03 -0.03 26 1 -0.01 -0.00 -0.02 0.04 -0.01 0.02 -0.02 0.01 -0.01 27 1 0.07 0.10 0.44 0.02 0.03 0.08 -0.00 -0.01 -0.03 28 6 0.02 0.02 0.10 0.01 0.00 -0.00 -0.01 -0.00 0.00 29 1 -0.03 -0.01 -0.20 -0.02 0.04 -0.01 0.01 -0.02 0.00 30 1 0.13 -0.41 -0.05 -0.01 -0.03 0.01 0.01 0.01 -0.01 31 1 -0.16 0.35 -0.17 -0.01 -0.02 0.00 0.00 0.02 -0.00 32 1 -0.01 0.01 0.17 -0.05 -0.03 0.01 0.03 0.02 -0.00 33 1 0.34 0.24 0.03 -0.00 0.02 -0.01 0.00 -0.01 0.01 34 1 -0.31 -0.17 0.18 0.00 0.02 -0.00 -0.01 -0.02 0.00 43 44 45 A A A Frequencies -- 1075.9324 1083.1766 1118.3372 Red. masses -- 1.5423 1.8501 1.6572 Frc consts -- 1.0519 1.2789 1.2211 IR Inten -- 2.3359 0.1514 0.4333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.09 0.02 -0.02 -0.02 -0.12 2 6 0.01 0.01 0.00 0.03 0.06 -0.02 0.02 0.03 0.17 3 6 -0.01 0.02 -0.03 0.01 0.12 -0.00 0.01 -0.00 -0.02 4 6 -0.01 -0.02 0.05 -0.01 -0.11 -0.03 0.00 -0.01 -0.00 5 6 0.01 0.03 -0.05 0.00 0.11 0.04 -0.00 0.01 0.00 6 6 0.02 0.01 0.13 -0.03 -0.03 -0.04 -0.00 -0.00 -0.00 7 6 0.00 -0.02 -0.00 0.01 -0.08 0.01 -0.00 -0.00 0.00 8 6 0.01 0.01 0.03 0.04 0.04 -0.01 0.00 0.00 -0.00 9 6 -0.00 -0.01 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 10 6 0.00 0.01 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 12 1 -0.00 0.01 0.04 -0.02 0.02 -0.00 -0.00 0.00 -0.00 13 1 -0.04 0.06 0.02 0.04 -0.02 -0.00 0.00 -0.00 0.00 14 1 0.07 -0.06 0.02 0.02 -0.00 -0.01 0.00 -0.00 -0.00 15 8 0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 16 1 -0.04 -0.02 -0.12 -0.06 -0.01 0.02 -0.00 -0.00 0.00 17 1 -0.02 -0.02 -0.25 0.09 0.03 0.00 0.01 0.00 -0.00 18 1 -0.01 -0.05 -0.24 0.13 -0.10 0.00 0.01 -0.01 -0.00 19 6 -0.04 -0.02 -0.14 -0.06 0.02 0.04 -0.00 0.00 0.00 20 1 0.05 -0.11 0.30 0.04 -0.24 -0.05 -0.00 -0.00 -0.01 21 1 -0.02 0.61 0.08 0.09 -0.00 -0.07 0.00 -0.01 -0.00 22 1 0.14 -0.43 0.20 0.06 0.28 -0.05 -0.00 0.01 -0.00 23 1 -0.10 -0.03 -0.07 -0.05 -0.17 0.18 -0.02 -0.01 0.01 24 1 0.02 0.03 -0.04 0.28 0.07 -0.20 0.02 0.00 -0.01 25 1 -0.08 -0.04 0.02 0.05 0.18 -0.16 -0.01 0.01 -0.02 26 1 0.00 -0.02 0.03 -0.30 -0.10 0.19 -0.02 -0.01 0.01 27 1 -0.04 0.03 0.05 -0.30 0.08 -0.03 0.01 0.00 0.00 28 6 0.02 0.00 -0.01 0.05 -0.03 0.01 -0.02 -0.02 -0.11 29 1 -0.03 0.07 -0.00 -0.04 0.08 -0.02 0.04 0.02 0.25 30 1 -0.02 -0.03 0.02 0.00 -0.13 0.03 -0.16 0.41 0.07 31 1 -0.01 -0.06 0.01 -0.01 -0.10 0.00 0.20 -0.34 0.18 32 1 -0.11 -0.06 0.02 -0.34 -0.18 0.07 0.04 0.05 0.24 33 1 0.00 0.05 -0.02 0.01 0.14 -0.06 0.39 0.21 0.06 34 1 0.01 0.06 -0.00 0.01 0.15 0.00 -0.37 -0.19 0.21 46 47 48 A A A Frequencies -- 1141.1089 1169.3593 1186.2682 Red. masses -- 1.7862 2.0412 1.8943 Frc consts -- 1.3703 1.6445 1.5706 IR Inten -- 28.2221 13.7716 9.5900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.00 0.05 0.02 -0.01 -0.03 -0.03 0.01 2 6 0.05 -0.03 -0.01 -0.07 -0.08 0.02 0.05 0.08 -0.02 3 6 0.14 0.05 -0.04 -0.08 -0.05 0.00 0.03 0.02 0.00 4 6 -0.09 -0.08 0.03 0.02 0.05 -0.01 -0.01 0.00 -0.01 5 6 0.00 0.04 0.01 0.04 0.03 0.00 0.08 -0.04 -0.03 6 6 -0.02 0.01 0.00 -0.08 -0.01 -0.00 -0.10 -0.08 0.06 7 6 -0.02 -0.05 0.01 -0.11 -0.10 0.03 -0.12 -0.00 0.01 8 6 0.03 0.03 -0.01 0.09 0.09 -0.02 0.03 0.05 -0.01 9 6 0.00 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.03 0.00 10 6 0.01 0.00 -0.00 0.06 -0.01 -0.01 0.07 -0.01 -0.01 11 6 -0.01 -0.01 0.00 -0.05 -0.02 0.01 -0.04 -0.01 0.01 12 1 -0.04 0.04 0.00 -0.15 0.17 0.00 -0.12 0.14 0.00 13 1 0.03 -0.00 0.00 0.08 0.01 0.02 0.05 0.02 0.02 14 1 0.03 -0.00 -0.01 0.08 0.01 -0.04 0.04 0.01 -0.04 15 8 0.00 0.01 -0.00 -0.00 0.04 -0.00 -0.01 0.02 -0.00 16 1 -0.07 -0.01 0.01 -0.19 -0.03 0.03 0.00 -0.03 -0.00 17 1 0.09 0.02 -0.02 0.30 0.06 -0.06 0.27 0.01 -0.04 18 1 0.04 -0.07 -0.00 -0.03 -0.12 0.01 -0.04 -0.01 0.02 19 6 -0.01 -0.00 0.00 0.03 0.01 0.01 0.08 0.05 -0.03 20 1 0.01 -0.06 0.01 -0.03 0.13 -0.04 -0.05 0.37 0.02 21 1 0.01 0.03 -0.01 -0.05 -0.08 0.02 -0.15 -0.05 0.09 22 1 0.01 0.02 0.01 -0.08 -0.03 -0.02 -0.11 -0.17 -0.01 23 1 -0.13 -0.09 0.01 -0.20 -0.07 -0.08 0.46 0.21 0.06 24 1 0.27 0.08 0.02 0.40 0.11 0.10 -0.20 -0.05 0.03 25 1 -0.27 -0.10 -0.07 -0.19 -0.09 -0.06 0.18 0.07 0.07 26 1 -0.13 -0.07 0.08 0.42 0.15 0.07 -0.31 -0.09 -0.15 27 1 0.43 0.08 -0.04 0.19 -0.02 0.02 -0.24 -0.01 0.00 28 6 -0.08 -0.01 0.02 0.04 0.05 -0.01 -0.02 -0.04 0.01 29 1 0.13 -0.28 0.02 -0.11 0.24 -0.04 0.07 -0.16 0.02 30 1 0.08 0.18 -0.09 -0.07 -0.09 0.06 0.05 0.04 -0.04 31 1 0.06 0.24 -0.02 -0.08 -0.11 -0.01 0.05 0.06 0.01 32 1 0.33 0.18 -0.09 0.03 0.02 -0.01 -0.08 -0.04 0.02 33 1 -0.11 -0.24 0.10 0.06 0.07 -0.02 -0.04 -0.03 0.00 34 1 -0.06 -0.23 -0.01 0.07 0.08 -0.02 -0.04 -0.03 0.02 49 50 51 A A A Frequencies -- 1199.5712 1246.2933 1259.3219 Red. masses -- 1.6205 2.2333 1.8313 Frc consts -- 1.3739 2.0438 1.7112 IR Inten -- 101.9757 4.9646 4.0700 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.02 0.03 -0.01 -0.03 -0.05 0.02 2 6 -0.01 -0.02 0.01 -0.06 -0.09 0.02 0.10 0.16 -0.04 3 6 -0.01 -0.00 -0.00 -0.00 0.05 -0.00 -0.01 -0.09 -0.01 4 6 0.00 -0.00 -0.00 0.00 -0.06 -0.01 -0.00 0.09 0.02 5 6 0.03 0.03 -0.01 0.00 0.06 -0.02 0.03 0.02 0.02 6 6 -0.08 -0.06 0.02 -0.09 -0.12 0.04 -0.05 -0.03 -0.01 7 6 -0.02 -0.00 0.00 0.08 0.11 -0.03 0.04 0.03 -0.01 8 6 -0.02 0.02 0.00 -0.11 -0.08 0.03 -0.05 -0.03 0.01 9 6 0.01 0.04 -0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 10 6 -0.16 0.02 0.02 0.13 -0.02 -0.02 0.04 -0.01 -0.01 11 6 0.08 0.03 -0.02 -0.04 -0.01 0.01 -0.01 -0.00 0.00 12 1 0.25 -0.30 -0.00 -0.14 0.17 0.00 -0.05 0.06 0.00 13 1 -0.11 -0.05 -0.04 0.02 0.05 0.04 0.01 0.02 0.01 14 1 -0.09 -0.03 0.08 0.01 0.04 -0.05 -0.00 0.02 -0.02 15 8 0.01 -0.06 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 16 1 0.67 -0.04 -0.10 -0.04 -0.03 0.01 0.02 -0.02 0.00 17 1 0.29 -0.04 -0.04 -0.41 -0.03 0.07 -0.16 -0.01 0.02 18 1 0.33 -0.06 -0.04 0.61 0.04 -0.09 0.36 -0.02 -0.07 19 6 0.03 0.03 -0.01 0.03 0.03 -0.01 0.01 0.01 0.01 20 1 -0.02 0.16 -0.01 -0.04 0.20 0.00 -0.02 0.06 -0.04 21 1 -0.06 -0.02 0.03 -0.04 0.05 0.04 0.01 -0.01 0.00 22 1 -0.06 -0.04 -0.01 -0.02 0.01 -0.02 -0.03 0.02 -0.02 23 1 0.02 0.00 0.01 0.19 0.03 0.11 -0.38 -0.09 -0.16 24 1 0.19 0.06 0.00 0.19 0.07 -0.09 0.27 0.07 0.07 25 1 -0.05 -0.01 -0.03 0.08 0.07 -0.03 -0.35 -0.17 -0.05 26 1 0.07 0.02 0.04 -0.02 -0.02 0.14 0.29 0.11 -0.11 27 1 0.07 0.01 -0.00 0.20 0.06 -0.04 -0.24 -0.10 0.08 28 6 0.01 0.01 -0.00 0.02 0.03 -0.01 -0.04 -0.05 0.01 29 1 -0.02 0.04 -0.01 -0.07 0.15 -0.02 0.12 -0.25 0.03 30 1 -0.01 -0.01 0.01 -0.04 -0.01 0.03 0.06 0.00 -0.05 31 1 -0.01 -0.01 -0.00 -0.04 -0.03 -0.02 0.06 0.02 0.04 32 1 0.02 0.01 -0.01 0.11 0.06 -0.02 -0.19 -0.10 0.03 33 1 0.01 0.01 -0.00 0.05 0.03 0.01 -0.08 -0.06 -0.01 34 1 0.01 0.01 -0.01 0.04 0.02 -0.02 -0.06 -0.04 0.04 52 53 54 A A A Frequencies -- 1296.3063 1316.0456 1324.4056 Red. masses -- 1.3631 1.6009 1.1789 Frc consts -- 1.3496 1.6337 1.2183 IR Inten -- 31.8313 120.3695 31.4670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.03 0.06 -0.01 -0.00 0.01 -0.00 -0.02 -0.03 0.01 3 6 -0.00 -0.02 0.03 0.00 0.01 0.02 0.01 0.03 0.01 4 6 -0.09 -0.02 -0.06 -0.04 0.00 -0.01 -0.02 0.04 0.02 5 6 -0.07 -0.02 -0.06 -0.03 -0.04 -0.01 0.04 -0.05 -0.02 6 6 -0.00 0.02 0.03 0.08 0.07 -0.02 -0.04 0.01 -0.01 7 6 0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.01 -0.01 0.00 8 6 0.03 0.00 -0.01 -0.10 -0.02 0.02 0.02 0.01 -0.00 9 6 0.02 -0.01 -0.00 -0.08 0.05 0.01 0.03 -0.03 -0.00 10 6 -0.04 0.01 0.01 0.12 -0.02 -0.02 -0.03 0.00 0.00 11 6 0.01 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 12 1 0.04 -0.05 0.00 -0.11 0.15 -0.00 0.03 -0.04 0.00 13 1 0.00 -0.02 -0.02 -0.03 0.08 0.05 0.01 -0.02 -0.01 14 1 0.01 -0.02 0.02 -0.04 0.07 -0.06 0.02 -0.02 0.01 15 8 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 16 1 -0.12 0.01 0.02 0.27 -0.00 -0.04 -0.05 -0.02 0.01 17 1 -0.18 0.04 0.03 0.66 -0.16 -0.08 -0.25 0.07 0.03 18 1 -0.05 -0.00 0.04 0.34 -0.08 -0.04 0.10 -0.03 -0.02 19 6 -0.01 -0.02 -0.01 -0.03 -0.00 0.00 0.01 -0.00 0.00 20 1 -0.01 0.01 0.01 0.05 -0.18 0.00 0.00 0.00 -0.00 21 1 0.01 0.05 0.01 0.01 -0.05 -0.03 -0.00 -0.02 0.00 22 1 0.02 0.01 -0.00 0.00 -0.05 0.04 -0.01 -0.00 -0.00 23 1 0.37 0.08 0.16 -0.07 -0.01 -0.06 -0.40 -0.03 -0.30 24 1 0.41 0.13 0.21 0.08 0.02 0.13 0.28 0.06 0.23 25 1 0.43 0.10 0.20 0.33 0.07 0.18 0.42 0.08 0.28 26 1 0.43 0.15 0.19 0.01 0.01 -0.02 -0.39 -0.10 -0.27 27 1 0.13 -0.01 -0.04 0.04 0.00 -0.03 -0.08 0.02 -0.02 28 6 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 29 1 0.05 -0.09 0.01 0.00 -0.01 0.00 -0.04 0.06 0.00 30 1 0.01 -0.03 -0.02 0.00 -0.01 -0.00 -0.00 0.03 0.01 31 1 0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 0.03 -0.02 32 1 -0.06 -0.03 0.02 -0.01 -0.00 0.01 0.04 0.01 -0.00 33 1 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.02 0.02 0.00 34 1 -0.04 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.01 55 56 57 A A A Frequencies -- 1350.1931 1374.6336 1405.4284 Red. masses -- 1.6208 1.4177 1.3380 Frc consts -- 1.7409 1.5784 1.5571 IR Inten -- 11.8626 1.1309 7.6146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.03 0.00 2 6 0.00 0.00 -0.00 -0.01 0.05 -0.01 -0.06 0.11 -0.01 3 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.03 0.01 4 6 -0.01 -0.01 -0.01 -0.09 -0.06 -0.02 0.06 -0.01 0.02 5 6 -0.01 -0.01 0.01 0.12 0.05 0.03 -0.02 -0.02 -0.00 6 6 0.04 0.04 -0.01 -0.02 -0.06 -0.01 -0.00 0.04 -0.00 7 6 -0.02 -0.02 0.01 0.01 0.02 0.00 -0.02 -0.01 0.00 8 6 -0.03 0.15 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.02 -0.14 0.02 -0.00 0.01 -0.00 0.02 -0.01 -0.00 10 6 0.07 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.04 0.03 0.00 12 1 -0.06 0.07 0.00 0.00 0.00 -0.00 0.07 -0.15 0.01 13 1 0.01 0.06 0.04 -0.00 -0.00 0.00 0.13 -0.11 -0.09 14 1 -0.00 0.05 -0.05 -0.00 0.00 0.00 0.16 -0.09 0.07 15 8 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.73 -0.24 -0.08 -0.01 0.01 -0.00 -0.05 -0.00 0.01 17 1 -0.46 0.25 0.04 0.03 -0.01 -0.01 -0.05 0.01 0.01 18 1 -0.06 -0.01 0.01 -0.17 0.05 -0.01 0.21 -0.04 -0.02 19 6 -0.01 -0.03 0.00 0.01 0.01 0.00 -0.00 0.01 -0.00 20 1 -0.02 -0.01 0.00 -0.01 0.06 -0.04 0.05 -0.10 0.04 21 1 0.06 0.04 -0.03 0.01 0.01 0.00 -0.03 -0.10 -0.02 22 1 0.07 0.05 0.01 -0.02 0.01 -0.01 -0.00 -0.08 0.04 23 1 0.04 0.00 0.03 -0.40 -0.04 -0.23 0.09 0.01 0.05 24 1 -0.12 -0.03 -0.03 -0.39 -0.12 -0.31 -0.04 -0.01 0.05 25 1 0.01 0.01 -0.00 0.35 0.08 0.18 -0.07 0.06 -0.11 26 1 0.06 0.02 0.04 0.27 0.08 0.23 -0.27 -0.11 -0.15 27 1 0.02 -0.00 -0.00 0.33 0.02 -0.04 0.70 0.03 -0.09 28 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 29 1 0.01 -0.01 0.00 0.07 -0.09 0.00 0.11 -0.15 0.02 30 1 -0.00 -0.01 -0.00 -0.00 -0.09 -0.01 -0.01 -0.19 -0.01 31 1 -0.00 -0.01 0.00 -0.01 -0.10 0.04 0.01 -0.17 0.08 32 1 -0.01 -0.00 0.00 -0.03 -0.02 0.01 -0.06 -0.05 0.01 33 1 -0.00 -0.00 -0.00 -0.02 0.02 -0.02 -0.07 0.07 -0.08 34 1 -0.00 -0.00 0.00 -0.02 0.02 0.02 -0.05 0.10 0.06 58 59 60 A A A Frequencies -- 1407.4470 1418.6801 1439.9995 Red. masses -- 1.3034 1.4354 1.3372 Frc consts -- 1.5212 1.7021 1.6337 IR Inten -- 16.2007 110.4607 6.5590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.09 -0.08 0.02 2 6 0.03 -0.05 0.01 0.01 -0.01 0.00 0.01 0.06 -0.01 3 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 4 6 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 5 6 0.02 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 6 6 -0.00 0.05 -0.00 -0.03 0.12 -0.01 -0.00 -0.00 -0.00 7 6 -0.03 -0.01 0.01 -0.06 -0.03 0.01 -0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 9 6 0.02 -0.01 -0.00 0.07 -0.02 -0.01 0.00 -0.00 0.00 10 6 0.03 -0.01 -0.00 -0.06 0.01 0.01 0.00 -0.00 -0.00 11 6 -0.10 0.09 0.01 0.06 -0.05 -0.00 -0.00 0.00 0.00 12 1 0.16 -0.39 0.02 -0.08 0.21 -0.01 -0.00 -0.00 -0.00 13 1 0.35 -0.28 -0.22 -0.21 0.13 0.11 0.00 0.00 0.00 14 1 0.40 -0.23 0.17 -0.24 0.11 -0.07 0.00 0.00 -0.00 15 8 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 16 1 -0.06 -0.00 0.01 -0.19 0.01 0.03 0.00 -0.00 -0.00 17 1 -0.02 0.01 0.00 -0.19 0.05 0.02 -0.01 0.00 0.00 18 1 0.27 -0.05 -0.04 0.57 -0.13 -0.07 -0.01 0.00 0.00 19 6 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 0.01 -0.00 20 1 0.03 -0.08 -0.01 0.10 -0.23 0.02 0.02 -0.03 0.00 21 1 -0.01 -0.07 -0.02 -0.06 -0.24 -0.04 -0.00 -0.05 -0.02 22 1 -0.02 -0.08 0.03 -0.04 -0.23 0.10 0.00 -0.04 0.03 23 1 0.01 0.04 -0.02 0.08 0.09 -0.01 0.00 -0.00 0.00 24 1 -0.16 -0.05 -0.10 -0.29 -0.09 -0.14 -0.02 -0.01 -0.01 25 1 0.03 -0.03 0.04 0.01 -0.02 0.00 -0.01 -0.03 0.01 26 1 0.17 0.07 0.11 0.11 0.04 0.10 0.02 0.02 0.04 27 1 -0.29 -0.01 0.04 -0.07 -0.00 0.01 0.16 -0.01 -0.01 28 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.02 -0.09 0.02 29 1 -0.04 0.05 -0.01 0.00 -0.00 -0.01 -0.19 0.20 -0.02 30 1 0.00 0.07 0.00 0.00 0.00 -0.00 -0.04 0.33 0.09 31 1 -0.01 0.06 -0.03 -0.00 -0.00 0.00 -0.07 0.28 -0.19 32 1 0.02 0.02 -0.00 -0.00 0.00 0.00 0.40 0.07 -0.06 33 1 0.03 -0.04 0.03 0.00 -0.02 0.01 0.30 0.36 0.08 34 1 0.02 -0.05 -0.02 0.00 -0.02 -0.00 0.26 0.30 -0.26 61 62 63 A A A Frequencies -- 1448.8127 1451.0498 1495.5004 Red. masses -- 1.3263 1.2582 1.0585 Frc consts -- 1.6402 1.5609 1.3948 IR Inten -- 8.5600 3.1331 11.9990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.07 0.04 -0.01 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.02 0.04 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 5 6 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.08 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.00 7 6 -0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 8 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 9 6 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 11 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.03 0.01 12 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.16 -0.39 0.02 13 1 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.29 0.50 0.28 14 1 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.18 0.42 -0.45 15 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.00 16 1 -0.08 0.02 0.01 -0.02 0.00 0.00 -0.03 0.01 0.00 17 1 0.05 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 18 1 0.27 -0.07 -0.03 0.08 -0.02 -0.01 0.01 -0.00 -0.00 19 6 0.02 -0.14 0.01 0.00 -0.04 0.00 0.00 -0.00 -0.00 20 1 -0.18 0.34 -0.04 -0.05 0.09 -0.00 0.01 -0.01 0.00 21 1 -0.02 0.51 0.24 -0.01 0.14 0.07 -0.02 0.00 0.01 22 1 -0.08 0.44 -0.33 -0.02 0.12 -0.09 -0.02 0.00 -0.01 23 1 0.02 0.06 -0.03 0.01 0.03 -0.02 0.00 0.01 -0.00 24 1 -0.11 -0.05 -0.06 -0.05 -0.02 -0.05 -0.00 -0.00 -0.01 25 1 -0.00 0.03 -0.02 0.02 -0.05 0.03 -0.00 -0.00 0.00 26 1 -0.01 -0.01 -0.03 -0.03 0.01 0.07 0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 0.19 0.01 -0.02 0.00 -0.00 0.00 28 6 -0.01 0.02 -0.00 0.04 -0.10 0.02 -0.00 0.00 0.00 29 1 0.06 -0.07 0.00 -0.24 0.27 -0.03 -0.00 -0.00 -0.00 30 1 0.01 -0.10 -0.03 -0.07 0.41 0.14 0.00 0.00 -0.00 31 1 0.02 -0.09 0.06 -0.12 0.33 -0.26 -0.00 -0.00 0.00 32 1 0.12 0.03 -0.02 -0.31 -0.07 0.05 0.00 0.00 0.00 33 1 0.09 0.10 0.03 -0.26 -0.21 -0.11 0.00 -0.00 0.00 34 1 0.08 0.08 -0.08 -0.22 -0.15 0.23 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 1501.8448 1503.7122 1504.2981 Red. masses -- 1.0495 1.0760 1.0487 Frc consts -- 1.3947 1.4334 1.3982 IR Inten -- 0.7302 1.3166 8.0287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.04 0.00 -0.01 0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.00 0.00 -0.00 5 6 -0.01 -0.01 0.01 -0.02 -0.02 0.04 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 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 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -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 -0.02 11 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.06 12 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.11 0.08 0.72 13 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.47 0.08 -0.02 14 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.46 -0.07 0.13 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 -0.01 17 1 0.01 -0.00 0.00 0.03 -0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.01 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 20 1 -0.00 0.02 0.08 -0.03 0.14 0.34 -0.00 0.00 0.00 21 1 -0.03 -0.04 -0.00 -0.05 -0.17 -0.04 -0.00 -0.00 -0.00 22 1 0.06 0.03 0.01 0.32 0.14 0.08 0.00 0.00 0.00 23 1 0.01 0.10 -0.06 0.01 0.34 -0.19 -0.00 0.01 -0.00 24 1 0.07 -0.02 -0.09 0.21 -0.09 -0.32 0.00 -0.00 -0.01 25 1 -0.00 -0.09 0.04 -0.00 -0.29 0.15 -0.00 -0.00 0.00 26 1 -0.06 0.01 0.07 -0.17 0.06 0.27 -0.00 0.00 0.00 27 1 0.01 0.00 0.00 0.02 0.00 0.01 0.00 -0.00 0.00 28 6 -0.00 0.01 0.04 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 29 1 -0.06 -0.06 -0.42 -0.05 0.09 0.11 -0.00 0.00 0.00 30 1 0.21 0.20 -0.13 0.10 -0.11 -0.11 0.00 -0.00 -0.00 31 1 -0.12 -0.24 0.06 0.22 0.06 0.10 0.00 0.00 0.00 32 1 0.07 0.10 0.53 0.03 -0.02 -0.16 0.00 -0.00 -0.00 33 1 -0.01 -0.35 0.10 -0.05 0.13 -0.07 -0.00 0.00 -0.00 34 1 -0.00 0.38 -0.02 -0.04 -0.06 0.04 -0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 1511.8223 1516.5757 1520.1619 Red. masses -- 1.0565 1.0752 1.0471 Frc consts -- 1.4227 1.4571 1.4257 IR Inten -- 3.4523 7.6708 17.4757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.03 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 3 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.02 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 6 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.01 7 6 0.00 -0.00 -0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 8 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 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 -0.01 -0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 15 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 17 1 0.01 -0.00 0.01 0.03 -0.01 -0.01 0.00 -0.00 0.00 18 1 -0.00 0.00 0.01 0.08 -0.01 -0.02 0.03 -0.00 0.00 19 6 -0.00 -0.00 -0.04 -0.04 -0.02 0.03 -0.00 -0.01 -0.01 20 1 0.03 0.06 0.46 -0.20 0.30 -0.32 -0.01 0.06 0.12 21 1 -0.23 -0.21 0.07 0.53 0.06 -0.33 -0.02 -0.05 -0.01 22 1 0.26 0.21 0.00 0.25 -0.17 0.25 0.11 0.06 0.02 23 1 -0.02 0.07 -0.05 0.02 0.14 -0.07 -0.02 -0.14 0.07 24 1 0.05 -0.02 -0.07 0.08 -0.04 -0.12 -0.10 0.03 0.12 25 1 -0.00 0.25 -0.12 -0.01 0.01 -0.01 0.00 0.01 -0.01 26 1 0.14 -0.05 -0.23 -0.04 -0.02 -0.02 0.03 0.01 0.00 27 1 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.02 28 6 0.03 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.03 29 1 0.14 -0.16 0.01 0.10 -0.10 0.07 0.01 0.14 0.50 30 1 -0.26 0.05 0.23 -0.18 -0.02 0.15 -0.14 -0.29 0.06 31 1 -0.30 -0.03 -0.18 -0.16 0.01 -0.10 0.27 0.32 -0.01 32 1 -0.12 -0.02 0.03 -0.06 -0.00 0.07 0.08 0.08 0.40 33 1 0.15 -0.09 0.12 0.08 -0.08 0.07 -0.06 -0.26 0.04 34 1 0.12 -0.11 -0.11 0.07 -0.01 -0.06 -0.02 0.32 0.01 70 71 72 A A A Frequencies -- 1521.6185 1525.5535 1532.3341 Red. masses -- 1.0788 1.0798 1.0881 Frc consts -- 1.4716 1.4807 1.5054 IR Inten -- 6.9576 5.0362 4.9275 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.02 0.04 -0.00 -0.00 0.02 -0.00 2 6 0.00 -0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 -0.00 3 6 0.01 0.00 0.00 -0.04 -0.00 0.00 -0.03 0.01 0.01 4 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.03 0.04 5 6 0.02 0.02 -0.03 0.02 0.02 -0.03 -0.01 -0.01 0.02 6 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 6 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 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 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 -0.04 0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 17 1 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 0.10 -0.00 -0.00 0.04 -0.00 -0.00 -0.01 0.00 -0.00 19 6 -0.03 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 20 1 -0.11 0.26 0.21 -0.03 0.07 0.07 -0.01 0.01 -0.06 21 1 0.13 -0.14 -0.15 0.02 -0.03 -0.02 0.06 0.01 -0.03 22 1 0.39 0.11 0.14 0.10 0.05 0.02 -0.00 -0.04 0.02 23 1 -0.03 -0.31 0.16 -0.02 -0.26 0.13 0.00 0.20 -0.10 24 1 -0.20 0.07 0.28 -0.16 0.06 0.23 0.10 -0.06 -0.20 25 1 0.01 0.13 -0.06 0.03 -0.20 0.11 0.01 0.41 -0.21 26 1 0.11 -0.02 -0.11 -0.15 0.04 0.20 0.22 -0.09 -0.38 27 1 -0.05 -0.00 -0.00 0.12 0.02 -0.01 0.08 0.02 -0.02 28 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.01 29 1 -0.09 0.05 -0.20 -0.07 0.06 -0.05 -0.21 0.24 -0.01 30 1 0.18 0.11 -0.13 0.13 0.01 -0.10 0.28 0.01 -0.23 31 1 0.04 -0.08 0.08 0.11 -0.01 0.07 0.34 0.10 0.16 32 1 0.15 0.01 -0.14 -0.34 -0.07 0.02 -0.12 -0.02 0.03 33 1 -0.18 0.17 -0.17 0.36 -0.17 0.28 0.11 -0.08 0.10 34 1 -0.16 0.06 0.15 0.29 -0.32 -0.27 0.09 -0.11 -0.08 73 74 75 A A A Frequencies -- 1654.9901 1690.6079 1753.3627 Red. masses -- 5.8852 5.5956 6.2715 Frc consts -- 9.4973 9.4229 11.3597 IR Inten -- 336.4644 166.3569 2.4017 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 -0.05 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.47 -0.17 -0.02 3 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.46 0.11 0.03 4 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.07 -0.00 -0.01 5 6 -0.03 0.01 0.00 0.05 -0.01 -0.01 0.01 0.00 0.00 6 6 0.13 -0.09 -0.01 -0.36 0.24 0.03 -0.01 0.00 0.00 7 6 -0.02 0.05 -0.00 0.39 -0.18 -0.04 0.01 -0.00 -0.00 8 6 -0.38 0.17 0.04 -0.12 0.03 0.01 -0.00 0.00 0.00 9 6 0.39 -0.16 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.11 -0.15 0.03 -0.00 -0.13 0.01 -0.00 -0.00 0.00 11 6 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 12 1 0.05 -0.09 0.00 0.02 -0.05 0.00 0.00 -0.00 0.00 13 1 -0.02 0.08 0.04 -0.01 0.04 0.02 -0.00 0.00 0.00 14 1 -0.03 0.07 -0.05 -0.01 0.04 -0.02 -0.00 0.00 -0.00 15 8 0.03 0.11 -0.02 0.01 0.08 -0.01 0.00 0.00 -0.00 16 1 -0.46 -0.09 0.08 0.05 -0.01 -0.01 -0.00 -0.00 0.00 17 1 0.49 0.02 -0.08 0.26 -0.05 -0.03 0.01 -0.00 -0.00 18 1 -0.13 0.08 0.01 -0.45 -0.09 0.08 -0.01 -0.00 0.00 19 6 -0.01 0.02 -0.00 0.02 -0.05 0.00 0.00 -0.00 0.00 20 1 0.02 -0.06 0.02 -0.11 0.29 -0.02 -0.01 0.01 -0.01 21 1 -0.03 0.08 0.03 0.14 -0.16 -0.13 0.01 0.00 -0.00 22 1 -0.02 0.08 -0.04 0.16 -0.16 0.14 0.00 -0.00 0.00 23 1 -0.06 -0.02 -0.01 0.14 0.04 0.03 -0.02 -0.00 -0.02 24 1 0.10 0.02 0.00 -0.20 -0.03 0.02 -0.02 -0.01 -0.00 25 1 0.01 0.00 0.01 -0.03 0.00 -0.02 0.14 0.07 0.01 26 1 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.19 -0.04 0.01 27 1 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.34 0.23 -0.08 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 -0.00 29 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.14 -0.20 0.02 30 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.12 0.16 0.09 31 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.14 0.12 -0.12 32 1 0.00 0.00 0.00 -0.01 -0.00 0.00 0.19 0.06 -0.03 33 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.18 -0.05 -0.07 34 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.17 -0.02 0.12 76 77 78 A A A Frequencies -- 1776.6275 3023.2834 3023.9574 Red. masses -- 8.5122 1.0655 1.0391 Frc consts -- 15.8302 5.7380 5.5983 IR Inten -- 97.9254 0.4959 29.3419 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 0.05 0.01 -0.01 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 0.02 -0.01 -0.04 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.02 0.00 0.05 -0.00 -0.00 0.00 6 6 -0.06 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.11 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.17 0.09 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 0.14 -0.12 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.09 0.61 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.12 0.23 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.03 -0.16 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.06 -0.14 0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 8 -0.07 -0.38 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.37 -0.07 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.25 0.03 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 -0.15 -0.01 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 19 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 20 1 -0.02 0.04 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 21 1 0.02 -0.03 -0.02 -0.03 0.02 -0.05 -0.00 0.00 -0.00 22 1 0.02 -0.03 0.02 -0.04 0.04 0.07 -0.00 0.00 0.00 23 1 0.03 0.02 0.00 0.30 -0.32 -0.49 0.01 -0.01 -0.02 24 1 -0.02 -0.01 0.00 -0.04 0.27 -0.07 -0.00 0.01 -0.00 25 1 -0.00 0.00 -0.00 -0.31 0.29 0.50 0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.03 -0.16 0.03 -0.00 0.01 -0.00 27 1 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 29 1 0.00 -0.00 -0.00 0.03 0.02 -0.01 -0.09 -0.06 0.02 30 1 -0.00 0.00 -0.00 -0.04 0.00 -0.04 0.16 -0.01 0.20 31 1 -0.00 0.00 -0.00 -0.03 0.02 0.05 0.12 -0.09 -0.21 32 1 0.00 0.00 -0.00 0.00 -0.01 0.00 0.11 -0.32 0.05 33 1 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.29 0.19 0.50 34 1 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.39 0.01 -0.46 79 80 81 A A A Frequencies -- 3032.2989 3034.4228 3040.0097 Red. masses -- 1.0432 1.0633 1.0436 Frc consts -- 5.6514 5.7683 5.6825 IR Inten -- 71.3184 36.0917 33.9572 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.01 0.02 -0.01 -0.05 0.00 0.00 -0.01 5 6 0.01 0.00 -0.02 0.02 0.01 -0.04 0.01 0.00 -0.02 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 18 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.00 19 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.05 -0.00 20 1 -0.02 -0.01 0.00 -0.06 -0.02 0.01 0.27 0.10 -0.03 21 1 0.02 -0.01 0.03 0.07 -0.03 0.11 -0.33 0.16 -0.50 22 1 0.02 -0.02 -0.05 0.08 -0.08 -0.16 -0.28 0.28 0.55 23 1 -0.10 0.11 0.17 -0.23 0.24 0.37 -0.10 0.10 0.15 24 1 0.02 -0.12 0.03 0.04 -0.31 0.08 0.02 -0.13 0.04 25 1 -0.07 0.07 0.11 -0.32 0.30 0.51 -0.04 0.04 0.07 26 1 0.01 -0.07 0.02 0.03 -0.16 0.03 0.01 -0.07 0.02 27 1 -0.00 0.03 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 28 6 0.03 -0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 29 1 0.22 0.15 -0.05 -0.07 -0.04 0.01 -0.00 -0.00 0.00 30 1 -0.37 0.04 -0.46 0.12 -0.01 0.15 0.01 -0.00 0.01 31 1 -0.27 0.21 0.47 0.09 -0.07 -0.17 0.01 -0.01 -0.01 32 1 0.04 -0.13 0.02 -0.01 0.04 -0.01 -0.00 0.00 -0.00 33 1 -0.11 0.07 0.20 0.03 -0.02 -0.05 0.00 -0.00 -0.00 34 1 -0.15 0.00 -0.18 0.04 -0.00 0.05 0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 3043.9854 3067.9338 3072.9258 Red. masses -- 1.0387 1.0999 1.0994 Frc consts -- 5.6703 6.0995 6.1167 IR Inten -- 3.8448 9.5784 42.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -0.02 -0.08 -0.00 -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 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -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 -0.02 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 0.31 0.17 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.04 -0.32 0.58 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.12 -0.43 -0.48 -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 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 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 0.01 -0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 0.01 0.03 -0.01 -0.02 -0.08 29 1 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 30 1 -0.00 0.00 -0.00 -0.17 0.02 -0.20 0.42 -0.05 0.49 31 1 -0.00 0.00 0.00 0.13 -0.09 -0.21 -0.32 0.24 0.52 32 1 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 33 1 -0.00 0.00 0.00 -0.33 0.21 0.52 -0.13 0.08 0.21 34 1 -0.00 0.00 -0.00 0.44 -0.02 0.49 0.18 -0.01 0.19 85 86 87 A A A Frequencies -- 3075.5021 3082.4343 3099.8387 Red. masses -- 1.0975 1.0991 1.0996 Frc consts -- 6.1165 6.1529 6.2251 IR Inten -- 5.9856 22.2636 13.3829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.02 -0.08 -0.01 0.01 -0.03 -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 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 6 -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 -0.01 -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 0.04 -0.36 0.60 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.13 0.48 0.50 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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.01 -0.04 0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.03 -0.01 -0.01 -0.09 -0.00 -0.00 -0.00 20 1 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.00 0.00 -0.00 21 1 -0.12 0.06 -0.17 0.39 -0.19 0.55 0.00 -0.00 0.00 22 1 0.09 -0.08 -0.15 -0.28 0.27 0.50 -0.00 0.00 0.00 23 1 -0.18 0.18 0.30 -0.08 0.08 0.13 -0.00 0.00 0.00 24 1 -0.10 0.75 -0.22 -0.03 0.25 -0.08 -0.00 0.00 -0.00 25 1 0.01 -0.00 -0.01 -0.02 0.02 0.03 -0.00 0.00 0.00 26 1 0.06 -0.33 0.09 -0.00 0.01 -0.00 0.00 -0.00 0.00 27 1 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 30 1 0.03 -0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 31 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 3105.0508 3121.0431 3129.9785 Red. masses -- 1.0931 1.0983 1.0894 Frc consts -- 6.2094 6.3036 6.2882 IR Inten -- 21.2523 6.8268 48.6479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.04 -0.07 0.01 0.02 -0.03 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.03 -0.00 -0.01 0.03 -0.01 0.01 -0.07 0.01 4 6 0.02 -0.07 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 5 6 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 -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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 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 1 -0.00 -0.03 0.00 0.00 0.01 -0.00 -0.01 -0.04 0.01 19 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.03 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 21 1 -0.07 0.03 -0.09 0.01 -0.00 0.01 -0.01 0.01 -0.02 22 1 0.02 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 23 1 -0.07 0.07 0.12 0.01 -0.01 -0.01 -0.01 0.01 0.02 24 1 -0.03 0.24 -0.07 0.01 -0.04 0.01 -0.01 0.07 -0.02 25 1 -0.10 0.09 0.17 0.02 -0.02 -0.04 -0.05 0.04 0.07 26 1 -0.15 0.80 -0.22 0.02 -0.12 0.03 -0.04 0.22 -0.06 27 1 0.04 -0.32 0.06 0.04 -0.36 0.06 -0.09 0.84 -0.15 28 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 29 1 -0.11 -0.08 0.03 0.04 0.03 -0.01 -0.11 -0.08 0.03 30 1 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 31 1 -0.03 0.03 0.05 -0.00 0.00 -0.00 -0.01 0.01 0.02 32 1 -0.01 0.01 -0.00 -0.25 0.80 -0.12 -0.11 0.36 -0.05 33 1 -0.01 0.00 0.01 -0.11 0.06 0.20 -0.04 0.02 0.08 34 1 -0.01 -0.00 -0.01 -0.15 -0.01 -0.18 -0.06 -0.00 -0.07 91 92 93 A A A Frequencies -- 3143.1570 3143.7477 3156.5664 Red. masses -- 1.0887 1.0941 1.0956 Frc consts -- 6.3371 6.3707 6.4321 IR Inten -- 5.0997 52.3040 13.9220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.02 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 -0.01 -0.08 0.01 -0.00 -0.03 0.00 0.00 0.01 -0.00 8 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 9 6 0.00 0.01 -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 0.01 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 -0.01 -0.08 0.01 -0.00 -0.03 0.00 0.00 0.02 -0.00 17 1 -0.02 -0.10 0.01 -0.01 -0.04 0.01 -0.03 -0.19 0.03 18 1 0.12 0.92 -0.12 0.04 0.29 -0.04 -0.01 -0.07 0.01 19 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.02 0.01 20 1 0.04 0.02 -0.00 0.04 0.02 -0.00 0.86 0.34 -0.10 21 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.09 -0.05 0.16 22 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.07 -0.09 -0.16 23 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.01 24 1 -0.00 0.04 -0.01 -0.01 0.05 -0.01 0.00 -0.01 0.00 25 1 0.00 -0.00 -0.00 -0.02 0.01 0.03 0.00 -0.00 -0.01 26 1 0.01 -0.04 0.01 -0.04 0.18 -0.05 0.00 -0.02 0.01 27 1 0.00 -0.00 0.00 -0.01 0.09 -0.02 0.00 -0.01 0.00 28 6 0.02 0.01 -0.00 -0.07 -0.04 0.01 0.00 0.00 -0.00 29 1 -0.23 -0.17 0.05 0.70 0.51 -0.16 -0.02 -0.01 0.00 30 1 -0.03 0.01 -0.05 0.11 -0.02 0.15 -0.00 0.00 -0.00 31 1 -0.02 0.02 0.05 0.08 -0.08 -0.15 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 3165.1949 3166.8079 3193.5235 Red. masses -- 1.0946 1.0962 1.0865 Frc consts -- 6.4614 6.4773 6.5285 IR Inten -- 8.1918 22.7559 7.2986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -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 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 8 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.08 0.01 9 6 -0.01 -0.06 0.01 -0.00 -0.06 0.01 -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 0.05 0.04 -0.01 -0.05 -0.04 0.01 -0.00 -0.00 0.00 12 1 -0.56 -0.29 0.12 0.59 0.31 -0.12 0.01 0.00 -0.00 13 1 0.01 -0.07 0.14 -0.02 0.09 -0.16 -0.00 0.00 -0.00 14 1 -0.02 -0.10 -0.12 0.03 0.12 0.14 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 0.08 0.71 -0.09 0.07 0.67 -0.08 0.01 0.09 -0.01 17 1 -0.01 -0.06 0.01 -0.01 -0.07 0.01 0.17 0.94 -0.13 18 1 0.01 0.06 -0.01 0.01 0.05 -0.01 0.02 0.10 -0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 20 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.18 0.07 -0.02 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 23 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 6 -0.00 -0.00 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 0.00 -0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 192.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 794.221225 10952.111258 11492.325650 X 0.999973 -0.007296 0.000457 Y 0.007299 0.999952 -0.006591 Z -0.000409 0.006594 0.999978 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10906 0.00791 0.00754 Rotational constants (GHZ): 2.27234 0.16478 0.15704 Zero-point vibrational energy 784816.4 (Joules/Mol) 187.57561 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.44 43.03 65.16 70.14 82.68 (Kelvin) 143.72 146.03 160.71 181.98 212.63 267.93 283.98 290.28 357.89 393.67 434.49 474.93 519.98 571.39 612.23 637.45 672.23 730.12 781.36 851.55 868.46 912.83 1100.61 1168.40 1192.52 1229.49 1253.52 1331.61 1340.77 1394.26 1401.34 1431.06 1447.29 1464.59 1483.20 1485.76 1519.88 1548.03 1558.45 1609.04 1641.80 1682.45 1706.78 1725.92 1793.14 1811.88 1865.10 1893.50 1905.52 1942.63 1977.79 2022.10 2025.00 2041.16 2071.84 2084.52 2087.74 2151.69 2160.82 2163.51 2164.35 2175.18 2182.01 2187.17 2189.27 2194.93 2204.69 2381.16 2432.41 2522.70 2556.17 4349.83 4350.80 4362.80 4365.86 4373.90 4379.62 4414.07 4421.25 4424.96 4434.94 4459.98 4467.48 4490.48 4503.34 4522.30 4523.15 4541.59 4554.01 4556.33 4594.77 Zero-point correction= 0.298921 (Hartree/Particle) Thermal correction to Energy= 0.316412 Thermal correction to Enthalpy= 0.317356 Thermal correction to Gibbs Free Energy= 0.250706 Sum of electronic and zero-point Energies= -582.321619 Sum of electronic and thermal Energies= -582.304128 Sum of electronic and thermal Enthalpies= -582.303183 Sum of electronic and thermal Free Energies= -582.369833 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 198.551 61.519 140.277 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.665 Rotational 0.889 2.981 32.969 Vibrational 196.774 55.558 65.643 Vibration 1 0.593 1.986 7.314 Vibration 2 0.594 1.984 5.836 Vibration 3 0.595 1.979 5.013 Vibration 4 0.595 1.978 4.867 Vibration 5 0.596 1.975 4.542 Vibration 6 0.604 1.949 3.456 Vibration 7 0.604 1.948 3.425 Vibration 8 0.607 1.940 3.239 Vibration 9 0.611 1.927 2.999 Vibration 10 0.617 1.905 2.701 Vibration 11 0.632 1.859 2.265 Vibration 12 0.637 1.844 2.157 Vibration 13 0.639 1.837 2.117 Vibration 14 0.662 1.765 1.739 Vibration 15 0.676 1.722 1.573 Vibration 16 0.694 1.670 1.406 Vibration 17 0.713 1.615 1.260 Vibration 18 0.736 1.552 1.116 Vibration 19 0.764 1.476 0.973 Vibration 20 0.787 1.415 0.873 Vibration 21 0.803 1.376 0.817 Vibration 22 0.824 1.323 0.745 Vibration 23 0.863 1.233 0.640 Vibration 24 0.898 1.155 0.559 Vibration 25 0.949 1.049 0.464 Vibration 26 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.482280-115 -115.316701 -265.526516 Total V=0 0.150379D+23 22.177186 51.064858 Vib (Bot) 0.128710-129 -129.890389 -299.083674 Vib (Bot) 1 0.145863D+02 1.163944 2.680080 Vib (Bot) 2 0.692350D+01 0.840326 1.934922 Vib (Bot) 3 0.456622D+01 0.659557 1.518687 Vib (Bot) 4 0.424091D+01 0.627459 1.444778 Vib (Bot) 5 0.359439D+01 0.555626 1.279375 Vib (Bot) 6 0.205460D+01 0.312728 0.720082 Vib (Bot) 7 0.202143D+01 0.305660 0.703807 Vib (Bot) 8 0.183298D+01 0.263158 0.605944 Vib (Bot) 9 0.161318D+01 0.207684 0.478210 Vib (Bot) 10 0.137295D+01 0.137655 0.316963 Vib (Bot) 11 0.107620D+01 0.031894 0.073438 Vib (Bot) 12 0.101125D+01 0.004857 0.011184 Vib (Bot) 13 0.987645D+00 -0.005399 -0.012432 Vib (Bot) 14 0.785090D+00 -0.105081 -0.241957 Vib (Bot) 15 0.705011D+00 -0.151804 -0.349542 Vib (Bot) 16 0.629052D+00 -0.201313 -0.463541 Vib (Bot) 17 0.566008D+00 -0.247177 -0.569147 Vib (Bot) 18 0.506690D+00 -0.295258 -0.679856 Vib (Bot) 19 0.449747D+00 -0.347032 -0.799070 Vib (Bot) 20 0.410900D+00 -0.386263 -0.889405 Vib (Bot) 21 0.389236D+00 -0.409787 -0.943568 Vib (Bot) 22 0.361859D+00 -0.441461 -1.016501 Vib (Bot) 23 0.321726D+00 -0.492513 -1.134054 Vib (Bot) 24 0.290892D+00 -0.536268 -1.234804 Vib (Bot) 25 0.254401D+00 -0.594481 -1.368844 Vib (Bot) 26 0.246459D+00 -0.608255 -1.400559 Vib (V=0) 0.401326D+08 7.603498 17.507700 Vib (V=0) 1 0.150948D+02 1.178828 2.714352 Vib (V=0) 2 0.744153D+01 0.871662 2.007077 Vib (V=0) 3 0.509352D+01 0.707018 1.627969 Vib (V=0) 4 0.477028D+01 0.678544 1.562406 Vib (V=0) 5 0.412900D+01 0.615845 1.418036 Vib (V=0) 6 0.261457D+01 0.417400 0.961098 Vib (V=0) 7 0.258235D+01 0.412016 0.948701 Vib (V=0) 8 0.239995D+01 0.380203 0.875449 Vib (V=0) 9 0.218889D+01 0.340225 0.783397 Vib (V=0) 10 0.196116D+01 0.292514 0.673537 Vib (V=0) 11 0.168668D+01 0.227033 0.522762 Vib (V=0) 12 0.162810D+01 0.211682 0.487417 Vib (V=0) 13 0.160700D+01 0.206015 0.474367 Vib (V=0) 14 0.143079D+01 0.155575 0.358225 Vib (V=0) 15 0.136431D+01 0.134915 0.310652 Vib (V=0) 16 0.130356D+01 0.115131 0.265098 Vib (V=0) 17 0.125523D+01 0.098722 0.227315 Vib (V=0) 18 0.121185D+01 0.083450 0.192151 Vib (V=0) 19 0.117251D+01 0.069117 0.159148 Vib (V=0) 20 0.114718D+01 0.059631 0.137305 Vib (V=0) 21 0.113364D+01 0.054477 0.125437 Vib (V=0) 22 0.111720D+01 0.048133 0.110830 Vib (V=0) 23 0.109457D+01 0.039242 0.090357 Vib (V=0) 24 0.107846D+01 0.032805 0.075536 Vib (V=0) 25 0.106100D+01 0.025715 0.059211 Vib (V=0) 26 0.105744D+01 0.024257 0.055853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104693D+09 8.019919 18.466547 Rotational 0.357906D+07 6.553769 15.090611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001716 0.000001814 -0.000000248 2 6 0.000002211 -0.000002480 0.000002298 3 6 -0.000003594 -0.000000538 -0.000002370 4 6 0.000001960 -0.000000020 0.000002329 5 6 -0.000003696 -0.000000159 -0.000001110 6 6 0.000002436 0.000001038 -0.000004867 7 6 0.000004686 0.000001072 0.000020540 8 6 -0.000002057 -0.000000352 -0.000016243 9 6 0.000001083 0.000002056 -0.000013011 10 6 -0.000015596 -0.000004110 0.000030478 11 6 0.000004310 0.000001258 -0.000006342 12 1 0.000002861 0.000000082 0.000000493 13 1 -0.000001401 -0.000000151 0.000001143 14 1 -0.000000415 0.000001354 0.000001377 15 8 0.000011295 0.000000727 -0.000013614 16 1 0.000000212 0.000000963 0.000000217 17 1 0.000000157 -0.000000688 0.000000126 18 1 -0.000000481 -0.000000113 -0.000002674 19 6 -0.000003314 -0.000002308 -0.000001614 20 1 -0.000000979 -0.000000460 0.000000042 21 1 0.000000798 -0.000000069 0.000001187 22 1 0.000000560 -0.000000266 0.000000701 23 1 0.000000789 -0.000000154 0.000000220 24 1 0.000000488 -0.000000383 -0.000000291 25 1 -0.000000613 0.000000215 -0.000000077 26 1 -0.000001334 0.000000269 -0.000000465 27 1 0.000000258 0.000001064 0.000000236 28 6 0.000000197 0.000000632 -0.000001756 29 1 -0.000000099 -0.000000015 0.000001855 30 1 -0.000000333 -0.000000159 0.000000629 31 1 0.000000744 -0.000000841 0.000000754 32 1 -0.000000013 0.000000599 -0.000000581 33 1 0.000000551 -0.000000111 0.000000518 34 1 0.000000046 0.000000237 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030478 RMS 0.000005059 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017242 RMS 0.000002552 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 --- 0.00040 0.00082 0.00109 0.00151 0.00196 Eigenvalues --- 0.00274 0.00307 0.00617 0.00771 0.01413 Eigenvalues --- 0.01615 0.01954 0.01993 0.02085 0.02530 Eigenvalues --- 0.02725 0.02882 0.03095 0.03612 0.04026 Eigenvalues --- 0.04386 0.04608 0.04640 0.05695 0.05787 Eigenvalues --- 0.05789 0.05830 0.05935 0.06106 0.06151 Eigenvalues --- 0.06260 0.07846 0.07991 0.10400 0.10897 Eigenvalues --- 0.11880 0.12391 0.12408 0.12509 0.12575 Eigenvalues --- 0.12746 0.12851 0.13177 0.13438 0.13684 Eigenvalues --- 0.14209 0.14470 0.14577 0.14714 0.14820 Eigenvalues --- 0.14943 0.16268 0.17030 0.17360 0.17649 Eigenvalues --- 0.18348 0.20752 0.21318 0.21350 0.21769 Eigenvalues --- 0.22199 0.25456 0.25762 0.26687 0.30181 Eigenvalues --- 0.31017 0.31763 0.32123 0.32373 0.32488 Eigenvalues --- 0.32777 0.32913 0.33101 0.33213 0.33354 Eigenvalues --- 0.33474 0.33555 0.33806 0.33939 0.34059 Eigenvalues --- 0.34483 0.34615 0.34683 0.34737 0.34981 Eigenvalues --- 0.35108 0.35428 0.35588 0.35832 0.36662 Eigenvalues --- 0.36962 0.37746 0.58270 0.60135 0.63237 Eigenvalues --- 0.81828 Angle between quadratic step and forces= 80.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039595 RMS(Int)= 0.00000003 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 2.85509 0.00000 0.00000 0.00000 0.00000 2.85509 R2 2.06833 0.00000 0.00000 0.00000 0.00000 2.06834 R3 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 R4 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 R5 2.53648 -0.00000 0.00000 -0.00001 -0.00001 2.53648 R6 2.85253 -0.00000 0.00000 -0.00000 -0.00000 2.85253 R7 2.84419 0.00000 0.00000 0.00000 0.00000 2.84419 R8 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R9 2.93610 -0.00000 0.00000 0.00000 0.00000 2.93610 R10 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07810 R11 2.06771 0.00000 0.00000 0.00000 0.00000 2.06772 R12 2.85752 -0.00000 0.00000 0.00000 0.00000 2.85752 R13 2.07775 -0.00000 0.00000 -0.00001 -0.00001 2.07774 R14 2.07273 0.00000 0.00000 0.00000 0.00000 2.07273 R15 2.56129 0.00000 0.00000 0.00001 0.00001 2.56130 R16 2.84781 0.00000 0.00000 0.00001 0.00001 2.84782 R17 2.72940 -0.00001 0.00000 -0.00004 -0.00004 2.72935 R18 2.06095 0.00000 0.00000 0.00001 0.00001 2.06096 R19 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 R20 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 R21 2.79823 0.00001 0.00000 0.00006 0.00006 2.79828 R22 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 R23 2.87364 0.00000 0.00000 0.00002 0.00002 2.87365 R24 2.31563 -0.00002 0.00000 -0.00003 -0.00003 2.31559 R25 2.06280 0.00000 0.00000 0.00000 0.00000 2.06281 R26 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 R27 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 R28 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R29 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 R30 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07572 R31 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 R33 2.07658 -0.00000 0.00000 0.00000 0.00000 2.07658 A1 1.95413 0.00000 0.00000 0.00000 0.00000 1.95414 A2 1.93919 -0.00000 0.00000 -0.00000 -0.00000 1.93919 A3 1.93920 0.00000 0.00000 0.00000 0.00000 1.93920 A4 1.88585 -0.00000 0.00000 -0.00001 -0.00001 1.88585 A5 1.88535 -0.00000 0.00000 -0.00000 -0.00000 1.88535 A6 1.85622 0.00000 0.00000 0.00001 0.00001 1.85623 A7 2.10564 0.00000 0.00000 0.00001 0.00001 2.10565 A8 1.99502 0.00000 0.00000 -0.00000 -0.00000 1.99502 A9 2.18252 -0.00000 0.00000 -0.00001 -0.00001 2.18252 A10 2.24672 -0.00000 0.00000 -0.00001 -0.00001 2.24671 A11 2.04408 0.00000 0.00000 0.00001 0.00001 2.04408 A12 1.99229 0.00000 0.00000 0.00000 0.00000 1.99229 A13 1.95267 -0.00000 0.00000 0.00000 0.00000 1.95267 A14 1.90845 0.00000 0.00000 0.00001 0.00001 1.90845 A15 1.94210 -0.00000 0.00000 -0.00001 -0.00001 1.94209 A16 1.88435 0.00000 0.00000 -0.00000 -0.00000 1.88435 A17 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A18 1.85745 -0.00000 0.00000 0.00000 0.00000 1.85745 A19 1.98744 -0.00000 0.00000 -0.00003 -0.00003 1.98740 A20 1.88601 0.00000 0.00000 0.00002 0.00002 1.88603 A21 1.89619 0.00000 0.00000 -0.00001 -0.00001 1.89618 A22 1.91397 -0.00000 0.00000 0.00001 0.00001 1.91398 A23 1.91374 0.00000 0.00000 0.00001 0.00001 1.91374 A24 1.86218 -0.00000 0.00000 0.00000 0.00000 1.86218 A25 2.09211 0.00000 0.00000 0.00001 0.00001 2.09212 A26 2.02181 -0.00000 0.00000 -0.00002 -0.00002 2.02179 A27 2.16925 0.00000 0.00000 0.00001 0.00001 2.16926 A28 2.21744 0.00000 0.00000 0.00002 0.00002 2.21745 A29 2.04972 -0.00000 0.00000 -0.00004 -0.00004 2.04968 A30 2.01603 0.00000 0.00000 0.00002 0.00002 2.01605 A31 2.17247 0.00000 0.00000 0.00002 0.00002 2.17249 A32 2.08508 -0.00000 0.00000 -0.00001 -0.00001 2.08507 A33 2.02563 -0.00000 0.00000 -0.00001 -0.00001 2.02562 A34 2.11636 0.00000 0.00000 -0.00000 -0.00000 2.11636 A35 2.10679 -0.00000 0.00000 0.00001 0.00001 2.10680 A36 2.06003 -0.00000 0.00000 -0.00001 -0.00001 2.06003 A37 2.03220 -0.00001 0.00000 -0.00006 -0.00006 2.03214 A38 2.13513 0.00000 0.00000 0.00001 0.00001 2.13514 A39 2.11586 0.00001 0.00000 0.00005 0.00005 2.11590 A40 1.91641 0.00000 0.00000 0.00003 0.00003 1.91644 A41 1.92892 -0.00000 0.00000 -0.00003 -0.00003 1.92889 A42 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A43 1.91169 -0.00000 0.00000 -0.00002 -0.00002 1.91167 A44 1.91172 -0.00000 0.00000 -0.00001 -0.00001 1.91171 A45 1.86550 0.00000 0.00000 0.00002 0.00002 1.86553 A46 1.97926 0.00000 0.00000 0.00001 0.00001 1.97926 A47 1.93678 -0.00000 0.00000 -0.00001 -0.00001 1.93677 A48 1.92307 0.00000 0.00000 0.00001 0.00001 1.92307 A49 1.87826 -0.00000 0.00000 -0.00001 -0.00001 1.87825 A50 1.88434 -0.00000 0.00000 -0.00000 -0.00000 1.88433 A51 1.85713 0.00000 0.00000 0.00001 0.00001 1.85714 A52 1.98118 -0.00000 0.00000 -0.00000 -0.00000 1.98118 A53 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A54 1.92947 -0.00000 0.00000 -0.00000 -0.00000 1.92947 A55 1.88065 -0.00000 0.00000 -0.00000 -0.00000 1.88065 A56 1.88105 0.00000 0.00000 -0.00000 -0.00000 1.88105 A57 1.85532 0.00000 0.00000 0.00001 0.00001 1.85533 D1 0.00309 0.00000 0.00000 -0.00002 -0.00002 0.00308 D2 3.14062 -0.00000 0.00000 -0.00002 -0.00002 3.14059 D3 2.11352 -0.00000 0.00000 -0.00003 -0.00003 2.11350 D4 -1.03214 -0.00000 0.00000 -0.00003 -0.00003 -1.03217 D5 -2.10670 0.00000 0.00000 -0.00002 -0.00002 -2.10672 D6 1.03082 -0.00000 0.00000 -0.00002 -0.00002 1.03080 D7 -3.13444 -0.00000 0.00000 0.00000 0.00000 -3.13444 D8 -0.00907 0.00000 0.00000 0.00001 0.00001 -0.00906 D9 0.01168 0.00000 0.00000 0.00001 0.00001 0.01169 D10 3.13705 0.00000 0.00000 0.00002 0.00002 3.13707 D11 3.13125 0.00000 0.00000 0.00019 0.00019 3.13143 D12 -1.03531 0.00000 0.00000 0.00018 0.00018 -1.03513 D13 1.01514 0.00000 0.00000 0.00019 0.00019 1.01533 D14 -0.01462 0.00000 0.00000 0.00018 0.00018 -0.01444 D15 2.10201 -0.00000 0.00000 0.00018 0.00018 2.10218 D16 -2.13073 0.00000 0.00000 0.00019 0.00019 -2.13055 D17 2.01849 0.00000 0.00000 -0.00000 -0.00000 2.01848 D18 -2.17806 0.00000 0.00000 -0.00000 -0.00000 -2.17806 D19 -0.13120 -0.00000 0.00000 -0.00000 -0.00000 -0.13120 D20 -1.10728 -0.00000 0.00000 -0.00001 -0.00001 -1.10730 D21 0.97936 0.00000 0.00000 -0.00001 -0.00001 0.97935 D22 3.02622 -0.00000 0.00000 -0.00001 -0.00001 3.02621 D23 3.06574 0.00000 0.00000 0.00009 0.00009 3.06583 D24 -1.08648 0.00000 0.00000 0.00010 0.00010 -1.08638 D25 0.92760 0.00000 0.00000 0.00011 0.00011 0.92772 D26 0.96498 0.00000 0.00000 0.00009 0.00009 0.96507 D27 3.09595 0.00000 0.00000 0.00009 0.00009 3.09604 D28 -1.17315 0.00000 0.00000 0.00010 0.00010 -1.17305 D29 -1.05276 -0.00000 0.00000 0.00009 0.00009 -1.05267 D30 1.07821 -0.00000 0.00000 0.00009 0.00009 1.07830 D31 3.09229 -0.00000 0.00000 0.00011 0.00011 3.09240 D32 -1.90992 0.00000 0.00000 0.00043 0.00043 -1.90949 D33 1.22617 0.00000 0.00000 0.00039 0.00039 1.22656 D34 2.25779 0.00000 0.00000 0.00042 0.00042 2.25821 D35 -0.88930 0.00000 0.00000 0.00038 0.00038 -0.88892 D36 0.21855 0.00000 0.00000 0.00040 0.00040 0.21895 D37 -2.92854 0.00000 0.00000 0.00036 0.00036 -2.92818 D38 3.12606 0.00000 0.00000 -0.00004 -0.00004 3.12602 D39 -0.01516 0.00000 0.00000 -0.00004 -0.00004 -0.01521 D40 -0.00954 0.00000 0.00000 0.00000 0.00000 -0.00954 D41 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D42 3.07761 -0.00000 0.00000 0.00004 0.00004 3.07765 D43 -1.08906 -0.00000 0.00000 0.00003 0.00003 -1.08903 D44 0.96327 -0.00000 0.00000 0.00004 0.00004 0.96332 D45 -0.06976 0.00000 0.00000 0.00001 0.00001 -0.06975 D46 2.04676 -0.00000 0.00000 -0.00001 -0.00001 2.04675 D47 -2.18409 -0.00000 0.00000 0.00000 0.00000 -2.18409 D48 -3.13556 0.00000 0.00000 0.00005 0.00005 -3.13551 D49 0.00471 0.00000 0.00000 0.00005 0.00005 0.00477 D50 0.00567 0.00000 0.00000 0.00005 0.00005 0.00572 D51 -3.13724 0.00000 0.00000 0.00005 0.00005 -3.13718 D52 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14146 D53 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D54 0.00140 0.00000 0.00000 0.00001 0.00001 0.00141 D55 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D56 3.13998 0.00000 0.00000 -0.00005 -0.00005 3.13993 D57 -0.00139 -0.00000 0.00000 -0.00008 -0.00008 -0.00147 D58 -0.00188 0.00000 0.00000 -0.00004 -0.00004 -0.00192 D59 3.13994 -0.00000 0.00000 -0.00008 -0.00008 3.13986 D60 3.14156 -0.00000 0.00000 -0.00013 -0.00013 3.14143 D61 -1.03078 -0.00000 0.00000 -0.00015 -0.00015 -1.03093 D62 1.03068 -0.00000 0.00000 -0.00014 -0.00014 1.03055 D63 -0.00025 0.00000 0.00000 -0.00010 -0.00010 -0.00035 D64 2.11059 0.00000 0.00000 -0.00012 -0.00012 2.11047 D65 -2.11113 0.00000 0.00000 -0.00011 -0.00011 -2.11123 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-2.994991D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 -DE/DX = 0.0 ! ! R2 R(1,32) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0992 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3422 -DE/DX = 0.0 ! ! R6 R(2,28) 1.5095 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5051 -DE/DX = 0.0 ! ! R8 R(3,27) 1.092 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5537 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,26) 1.0942 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5121 -DE/DX = 0.0 ! ! R13 R(5,23) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,24) 1.0968 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3554 -DE/DX = 0.0 ! ! R16 R(6,19) 1.507 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4443 -DE/DX = 0.0 ! ! R18 R(7,18) 1.0906 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3521 -DE/DX = 0.0 ! ! R20 R(8,17) 1.0879 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4808 -DE/DX = 0.0 ! ! R22 R(9,16) 1.0892 -DE/DX = 0.0 ! ! R23 R(10,11) 1.5207 -DE/DX = 0.0 ! ! R24 R(10,15) 1.2254 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0916 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0977 -DE/DX = 0.0 ! ! R27 R(11,14) 1.0977 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0913 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0979 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0984 -DE/DX = 0.0 ! ! R31 R(28,29) 1.0924 -DE/DX = 0.0 ! ! R32 R(28,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(28,31) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,32) 111.9635 -DE/DX = 0.0 ! ! A2 A(2,1,33) 111.1074 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.1078 -DE/DX = 0.0 ! ! A4 A(32,1,33) 108.0513 -DE/DX = 0.0 ! ! A5 A(32,1,34) 108.0226 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.3537 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6441 -DE/DX = 0.0 ! ! A8 A(1,2,28) 114.3061 -DE/DX = 0.0 ! ! A9 A(3,2,28) 125.0494 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7278 -DE/DX = 0.0 ! ! A11 A(2,3,27) 117.1169 -DE/DX = 0.0 ! ! A12 A(4,3,27) 114.1496 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8795 -DE/DX = 0.0 ! ! A14 A(3,4,25) 109.3461 -DE/DX = 0.0 ! ! A15 A(3,4,26) 111.2741 -DE/DX = 0.0 ! ! A16 A(5,4,25) 107.9654 -DE/DX = 0.0 ! ! A17 A(5,4,26) 109.7478 -DE/DX = 0.0 ! ! A18 A(25,4,26) 106.424 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.8717 -DE/DX = 0.0 ! ! A20 A(4,5,23) 108.0605 -DE/DX = 0.0 ! ! A21 A(4,5,24) 108.6436 -DE/DX = 0.0 ! ! A22 A(6,5,23) 109.6624 -DE/DX = 0.0 ! ! A23 A(6,5,24) 109.649 -DE/DX = 0.0 ! ! A24 A(23,5,24) 106.6948 -DE/DX = 0.0 ! ! A25 A(5,6,7) 119.8691 -DE/DX = 0.0 ! ! A26 A(5,6,19) 115.8411 -DE/DX = 0.0 ! ! A27 A(7,6,19) 124.2889 -DE/DX = 0.0 ! ! A28 A(6,7,8) 127.0498 -DE/DX = 0.0 ! ! A29 A(6,7,18) 117.44 -DE/DX = 0.0 ! ! A30 A(8,7,18) 115.5102 -DE/DX = 0.0 ! ! A31 A(7,8,9) 124.4732 -DE/DX = 0.0 ! ! A32 A(7,8,17) 119.4665 -DE/DX = 0.0 ! ! A33 A(9,8,17) 116.0603 -DE/DX = 0.0 ! ! A34 A(8,9,10) 121.2585 -DE/DX = 0.0 ! ! A35 A(8,9,16) 120.7103 -DE/DX = 0.0 ! ! A36 A(10,9,16) 118.0312 -DE/DX = 0.0 ! ! A37 A(9,10,11) 116.4364 -DE/DX = 0.0 ! ! A38 A(9,10,15) 122.3338 -DE/DX = 0.0 ! ! A39 A(11,10,15) 121.2298 -DE/DX = 0.0 ! ! A40 A(10,11,12) 109.8023 -DE/DX = 0.0 ! ! A41 A(10,11,13) 110.5189 -DE/DX = 0.0 ! ! A42 A(10,11,14) 110.5191 -DE/DX = 0.0 ! ! A43 A(12,11,13) 109.5319 -DE/DX = 0.0 ! ! A44 A(12,11,14) 109.5333 -DE/DX = 0.0 ! ! A45 A(13,11,14) 106.8855 -DE/DX = 0.0 ! ! A46 A(6,19,20) 113.4031 -DE/DX = 0.0 ! ! A47 A(6,19,21) 110.9693 -DE/DX = 0.0 ! ! A48 A(6,19,22) 110.1836 -DE/DX = 0.0 ! ! A49 A(20,19,21) 107.6166 -DE/DX = 0.0 ! ! A50 A(20,19,22) 107.9646 -DE/DX = 0.0 ! ! A51 A(21,19,22) 106.4058 -DE/DX = 0.0 ! ! A52 A(2,28,29) 113.5135 -DE/DX = 0.0 ! ! A53 A(2,28,30) 110.6311 -DE/DX = 0.0 ! ! A54 A(2,28,31) 110.5506 -DE/DX = 0.0 ! ! A55 A(29,28,30) 107.7536 -DE/DX = 0.0 ! ! A56 A(29,28,31) 107.7762 -DE/DX = 0.0 ! ! A57 A(30,28,31) 106.3021 -DE/DX = 0.0 ! ! D1 D(32,1,2,3) 0.1772 -DE/DX = 0.0 ! ! D2 D(32,1,2,28) 179.944 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 121.096 -DE/DX = 0.0 ! ! D4 D(33,1,2,28) -59.1372 -DE/DX = 0.0 ! ! D5 D(34,1,2,3) -120.7051 -DE/DX = 0.0 ! ! D6 D(34,1,2,28) 59.0617 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5903 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) -0.5196 -DE/DX = 0.0 ! ! D9 D(28,2,3,4) 0.6693 -DE/DX = 0.0 ! ! D10 D(28,2,3,27) 179.74 -DE/DX = 0.0 ! ! D11 D(1,2,28,29) 179.4072 -DE/DX = 0.0 ! ! D12 D(1,2,28,30) -59.3187 -DE/DX = 0.0 ! ! D13 D(1,2,28,31) 58.1631 -DE/DX = 0.0 ! ! D14 D(3,2,28,29) -0.8379 -DE/DX = 0.0 ! ! D15 D(3,2,28,30) 120.4362 -DE/DX = 0.0 ! ! D16 D(3,2,28,31) -122.082 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 115.6508 -DE/DX = 0.0 ! ! D18 D(2,3,4,25) -124.7935 -DE/DX = 0.0 ! ! D19 D(2,3,4,26) -7.5171 -DE/DX = 0.0 ! ! D20 D(27,3,4,5) -63.4427 -DE/DX = 0.0 ! ! D21 D(27,3,4,25) 56.113 -DE/DX = 0.0 ! ! D22 D(27,3,4,26) 173.3894 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 175.6537 -DE/DX = 0.0 ! ! D24 D(3,4,5,23) -62.2507 -DE/DX = 0.0 ! ! D25 D(3,4,5,24) 53.1478 -DE/DX = 0.0 ! ! D26 D(25,4,5,6) 55.2893 -DE/DX = 0.0 ! ! D27 D(25,4,5,23) 177.3848 -DE/DX = 0.0 ! ! D28 D(25,4,5,24) -67.2167 -DE/DX = 0.0 ! ! D29 D(26,4,5,6) -60.3188 -DE/DX = 0.0 ! ! D30 D(26,4,5,23) 61.7767 -DE/DX = 0.0 ! ! D31 D(26,4,5,24) 177.1753 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -109.4303 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) 70.2546 -DE/DX = 0.0 ! ! D34 D(23,5,6,7) 129.3619 -DE/DX = 0.0 ! ! D35 D(23,5,6,19) -50.9532 -DE/DX = 0.0 ! ! D36 D(24,5,6,7) 12.5219 -DE/DX = 0.0 ! ! D37 D(24,5,6,19) -167.7932 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 179.1102 -DE/DX = 0.0 ! ! D39 D(5,6,7,18) -0.8689 -DE/DX = 0.0 ! ! D40 D(19,6,7,8) -0.5465 -DE/DX = 0.0 ! ! D41 D(19,6,7,18) 179.4744 -DE/DX = 0.0 ! ! D42 D(5,6,19,20) 176.3338 -DE/DX = 0.0 ! ! D43 D(5,6,19,21) -62.3986 -DE/DX = 0.0 ! ! D44 D(5,6,19,22) 55.1916 -DE/DX = 0.0 ! ! D45 D(7,6,19,20) -3.9969 -DE/DX = 0.0 ! ! D46 D(7,6,19,21) 117.2707 -DE/DX = 0.0 ! ! D47 D(7,6,19,22) -125.1392 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) -179.6544 -DE/DX = 0.0 ! ! D49 D(6,7,8,17) 0.2701 -DE/DX = 0.0 ! ! D50 D(18,7,8,9) 0.325 -DE/DX = 0.0 ! ! D51 D(18,7,8,17) -179.7505 -DE/DX = 0.0 ! ! D52 D(7,8,9,10) -179.9928 -DE/DX = 0.0 ! ! D53 D(7,8,9,16) 0.023 -DE/DX = 0.0 ! ! D54 D(17,8,9,10) 0.0804 -DE/DX = 0.0 ! ! D55 D(17,8,9,16) -179.9038 -DE/DX = 0.0 ! ! D56 D(8,9,10,11) 179.9079 -DE/DX = 0.0 ! ! D57 D(8,9,10,15) -0.0795 -DE/DX = 0.0 ! ! D58 D(16,9,10,11) -0.1075 -DE/DX = 0.0 ! ! D59 D(16,9,10,15) 179.9051 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) 179.9981 -DE/DX = 0.0 ! ! D61 D(9,10,11,13) -59.0596 -DE/DX = 0.0 ! ! D62 D(9,10,11,14) 59.0538 -DE/DX = 0.0 ! ! D63 D(15,10,11,12) -0.0144 -DE/DX = 0.0 ! ! D64 D(15,10,11,13) 120.9279 -DE/DX = 0.0 ! ! D65 D(15,10,11,14) -120.9586 -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 0.143956D+01 0.365899D+01 0.122051D+02 x -0.130604D+00 -0.331963D+00 -0.110731D+01 y 0.451038D-01 0.114642D+00 0.382406D+00 z -0.143291D+01 -0.364210D+01 -0.121487D+02 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 0.164595D+03 0.243905D+02 0.271381D+02 aniso 0.173815D+03 0.257567D+02 0.286582D+02 xx 0.195267D+03 0.289356D+02 0.321951D+02 yx -0.182378D+02 -0.270257D+01 -0.300701D+01 yy 0.890561D+02 0.131968D+02 0.146834D+02 zx 0.717427D+02 0.106312D+02 0.118288D+02 zy -0.161526D+02 -0.239356D+01 -0.266320D+01 zz 0.209463D+03 0.310393D+02 0.345359D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.12774637 0.01345129 0.22799427 6 -0.59250567 -0.19030956 -2.58163156 6 1.31066436 0.10736179 -4.23180940 6 1.23669689 -0.00656101 -7.07275173 6 1.91612133 2.57774926 -8.28947806 6 2.05973003 2.51053776 -11.14259145 6 4.32966196 2.71788341 -12.31076574 6 4.80827399 2.65704196 -14.99718354 6 7.12346908 2.86129032 -16.05873459 6 7.45977125 2.78169459 -18.83553955 6 10.15279716 3.03445872 -19.80585598 1 10.16388241 2.94932894 -21.86687356 1 10.98523030 4.82887667 -19.18137923 1 11.34588234 1.51889294 -19.04267455 8 5.67774933 2.52702315 -20.29213163 1 8.80047326 3.08958219 -14.88743068 1 3.23412048 2.43121146 -16.29996122 1 5.99329051 2.95697135 -11.11799308 6 -0.42182846 2.19343978 -12.50324036 1 -0.24650400 2.27494071 -14.55633502 1 -1.30713796 0.38024319 -12.02010563 1 -1.75497848 3.67186596 -11.91534995 1 0.48887472 3.96525831 -7.69380990 1 3.72893688 3.21846343 -7.51527929 1 2.61396423 -1.41171991 -7.74147053 1 -0.61361702 -0.63296315 -7.75054520 1 3.17724548 0.51415182 -3.45148965 6 -3.29953665 -0.74901021 -3.28645669 1 -3.61170303 -0.87190550 -5.32340272 1 -3.92068781 -2.54135892 -2.44137179 1 -4.56511879 0.71762218 -2.53847051 1 1.85494003 0.41724047 0.65684727 1 -1.28764616 1.51638509 1.07101200 1 -0.65077323 -1.74498689 1.20218818 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.143956D+01 0.365899D+01 0.122051D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.143956D+01 0.365899D+01 0.122051D+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 0.164595D+03 0.243905D+02 0.271381D+02 aniso 0.173815D+03 0.257567D+02 0.286582D+02 xx 0.182372D+03 0.270247D+02 0.300691D+02 yx 0.146520D+02 0.217120D+01 0.241579D+01 yy 0.881173D+02 0.130576D+02 0.145286D+02 zx -0.697469D+02 -0.103354D+02 -0.114997D+02 zy -0.136327D+02 -0.202016D+01 -0.224773D+01 zz 0.223297D+03 0.330892D+02 0.368167D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\t-t pseudoionone C13H20O\\0,1\C,-0.0782776874,-0.0034307675,-0 .1141822889\C,-0.1881603167,0.0574077691,1.3914344359\C,0.8937996262,- 0.1259609074,2.1643331762\C,0.9912978448,-0.1128638615,3.6661940541\C, 1.4058171404,-1.4994103256,4.2316182857\C,1.6185258846,-1.5110574532,5 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DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 1 hours 7 minutes 14.3 seconds. Elapsed time: 0 days 0 hours 5 minutes 36.9 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:01:36 2020.