Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385191/Gau-23881.inp" -scrdir="/scratch/webmo-13362/385191/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23882. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- C8H18O (3S,4R)-3,4-dimethyl-3-hexanol ------------------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 3 B10 2 A9 1 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 C 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 C 16 B18 2 A17 1 D16 0 H 19 B19 16 A18 2 D17 0 H 19 B20 16 A19 2 D18 0 H 19 B21 16 A20 2 D19 0 O 2 B22 1 A21 3 D20 0 H 23 B23 2 A22 1 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.54099 B2 1.55998 B3 1.547 B4 1.5367 B5 1.11495 B6 1.11306 B7 1.11432 B8 1.11494 B9 1.11524 B10 1.54121 B11 1.11262 B12 1.11294 B13 1.11268 B14 1.11726 B15 1.54917 B16 1.11596 B17 1.11485 B18 1.53693 B19 1.11492 B20 1.11314 B21 1.11382 B22 1.41478 B23 0.94212 B24 1.11266 B25 1.11286 B26 1.11264 A1 112.39835 A2 113.29105 A3 114.08464 A4 110.79475 A5 112.28241 A6 111.26143 A7 110.11083 A8 109.89215 A9 113.18226 A10 111.89484 A11 111.6255 A12 112.44434 A13 106.12084 A14 110.6318 A15 108.83158 A16 109.49747 A17 115.87403 A18 110.62411 A19 112.10732 A20 111.95992 A21 107.16805 A22 107.54516 A23 111.75204 A24 111.66982 A25 112.05805 D1 -55.05479 D2 -161.18231 D3 175.82207 D4 -64.90264 D5 56.39963 D6 -41.08299 D7 76.34408 D8 71.20615 D9 177.69297 D10 -62.14558 D11 59.56646 D12 -171.88907 D13 125.45189 D14 -171.099 D15 -54.15812 D16 67.58977 D17 179.52072 D18 -61.36651 D19 60.43553 D20 -118.0173 D21 -173.30345 D22 176.19936 D23 -63.57077 D24 57.71608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 estimate D2E/DX2 ! ! R2 R(1,25) 1.1127 estimate D2E/DX2 ! ! R3 R(1,26) 1.1129 estimate D2E/DX2 ! ! R4 R(1,27) 1.1126 estimate D2E/DX2 ! ! R5 R(2,3) 1.56 estimate D2E/DX2 ! ! R6 R(2,16) 1.5492 estimate D2E/DX2 ! ! R7 R(2,23) 1.4148 estimate D2E/DX2 ! ! R8 R(3,4) 1.547 estimate D2E/DX2 ! ! R9 R(3,11) 1.5412 estimate D2E/DX2 ! ! R10 R(3,15) 1.1173 estimate D2E/DX2 ! ! R11 R(4,5) 1.5367 estimate D2E/DX2 ! ! R12 R(4,9) 1.1149 estimate D2E/DX2 ! ! R13 R(4,10) 1.1152 estimate D2E/DX2 ! ! R14 R(5,6) 1.115 estimate D2E/DX2 ! ! R15 R(5,7) 1.1131 estimate D2E/DX2 ! ! R16 R(5,8) 1.1143 estimate D2E/DX2 ! ! R17 R(11,12) 1.1126 estimate D2E/DX2 ! ! R18 R(11,13) 1.1129 estimate D2E/DX2 ! ! R19 R(11,14) 1.1127 estimate D2E/DX2 ! ! R20 R(16,17) 1.116 estimate D2E/DX2 ! ! R21 R(16,18) 1.1148 estimate D2E/DX2 ! ! R22 R(16,19) 1.5369 estimate D2E/DX2 ! ! R23 R(19,20) 1.1149 estimate D2E/DX2 ! ! R24 R(19,21) 1.1131 estimate D2E/DX2 ! ! R25 R(19,22) 1.1138 estimate D2E/DX2 ! ! R26 R(23,24) 0.9421 estimate D2E/DX2 ! ! A1 A(2,1,25) 111.752 estimate D2E/DX2 ! ! A2 A(2,1,26) 111.6698 estimate D2E/DX2 ! ! A3 A(2,1,27) 112.058 estimate D2E/DX2 ! ! A4 A(25,1,26) 107.3213 estimate D2E/DX2 ! ! A5 A(25,1,27) 105.7446 estimate D2E/DX2 ! ! A6 A(26,1,27) 107.9762 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.3984 estimate D2E/DX2 ! ! A8 A(1,2,16) 110.6318 estimate D2E/DX2 ! ! A9 A(1,2,23) 107.168 estimate D2E/DX2 ! ! A10 A(3,2,16) 111.5678 estimate D2E/DX2 ! ! A11 A(3,2,23) 107.6063 estimate D2E/DX2 ! ! A12 A(16,2,23) 107.1813 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.291 estimate D2E/DX2 ! ! A14 A(2,3,11) 113.1823 estimate D2E/DX2 ! ! A15 A(2,3,15) 106.1208 estimate D2E/DX2 ! ! A16 A(4,3,11) 110.1053 estimate D2E/DX2 ! ! A17 A(4,3,15) 106.7701 estimate D2E/DX2 ! ! A18 A(11,3,15) 106.8766 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.0846 estimate D2E/DX2 ! ! A20 A(3,4,9) 110.1108 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.8921 estimate D2E/DX2 ! ! A22 A(5,4,9) 106.8347 estimate D2E/DX2 ! ! A23 A(5,4,10) 108.7883 estimate D2E/DX2 ! ! A24 A(9,4,10) 106.8422 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.7947 estimate D2E/DX2 ! ! A26 A(4,5,7) 112.2824 estimate D2E/DX2 ! ! A27 A(4,5,8) 111.2614 estimate D2E/DX2 ! ! A28 A(6,5,7) 106.7622 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.4124 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.0916 estimate D2E/DX2 ! ! A31 A(3,11,12) 111.8948 estimate D2E/DX2 ! ! A32 A(3,11,13) 111.6255 estimate D2E/DX2 ! ! A33 A(3,11,14) 112.4443 estimate D2E/DX2 ! ! A34 A(12,11,13) 107.2147 estimate D2E/DX2 ! ! A35 A(12,11,14) 105.1836 estimate D2E/DX2 ! ! A36 A(13,11,14) 108.1155 estimate D2E/DX2 ! ! A37 A(2,16,17) 108.8316 estimate D2E/DX2 ! ! A38 A(2,16,18) 109.4975 estimate D2E/DX2 ! ! A39 A(2,16,19) 115.874 estimate D2E/DX2 ! ! A40 A(17,16,18) 107.2471 estimate D2E/DX2 ! ! A41 A(17,16,19) 107.5597 estimate D2E/DX2 ! ! A42 A(18,16,19) 107.4957 estimate D2E/DX2 ! ! A43 A(16,19,20) 110.6241 estimate D2E/DX2 ! ! A44 A(16,19,21) 112.1073 estimate D2E/DX2 ! ! A45 A(16,19,22) 111.9599 estimate D2E/DX2 ! ! A46 A(20,19,21) 106.8167 estimate D2E/DX2 ! ! A47 A(20,19,22) 106.8714 estimate D2E/DX2 ! ! A48 A(21,19,22) 108.1847 estimate D2E/DX2 ! ! A49 A(2,23,24) 107.5452 estimate D2E/DX2 ! ! D1 D(25,1,2,3) 176.1994 estimate D2E/DX2 ! ! D2 D(25,1,2,16) -58.3488 estimate D2E/DX2 ! ! D3 D(25,1,2,23) 58.1821 estimate D2E/DX2 ! ! D4 D(26,1,2,3) -63.5708 estimate D2E/DX2 ! ! D5 D(26,1,2,16) 61.8811 estimate D2E/DX2 ! ! D6 D(26,1,2,23) 178.4119 estimate D2E/DX2 ! ! D7 D(27,1,2,3) 57.7161 estimate D2E/DX2 ! ! D8 D(27,1,2,16) -176.832 estimate D2E/DX2 ! ! D9 D(27,1,2,23) -60.3012 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -55.0548 estimate D2E/DX2 ! ! D11 D(1,2,3,11) 71.2062 estimate D2E/DX2 ! ! D12 D(1,2,3,15) -171.8891 estimate D2E/DX2 ! ! D13 D(16,2,3,4) -179.9946 estimate D2E/DX2 ! ! D14 D(16,2,3,11) -53.7336 estimate D2E/DX2 ! ! D15 D(16,2,3,15) 63.1711 estimate D2E/DX2 ! ! D16 D(23,2,3,4) 62.7032 estimate D2E/DX2 ! ! D17 D(23,2,3,11) -171.0358 estimate D2E/DX2 ! ! D18 D(23,2,3,15) -54.1311 estimate D2E/DX2 ! ! D19 D(1,2,16,17) -171.099 estimate D2E/DX2 ! ! D20 D(1,2,16,18) -54.1581 estimate D2E/DX2 ! ! D21 D(1,2,16,19) 67.5898 estimate D2E/DX2 ! ! D22 D(3,2,16,17) -45.1803 estimate D2E/DX2 ! ! D23 D(3,2,16,18) 71.7606 estimate D2E/DX2 ! ! D24 D(3,2,16,19) -166.4915 estimate D2E/DX2 ! ! D25 D(23,2,16,17) 72.3784 estimate D2E/DX2 ! ! D26 D(23,2,16,18) -170.6807 estimate D2E/DX2 ! ! D27 D(23,2,16,19) -48.9328 estimate D2E/DX2 ! ! D28 D(1,2,23,24) -173.3035 estimate D2E/DX2 ! ! D29 D(3,2,23,24) 65.602 estimate D2E/DX2 ! ! D30 D(16,2,23,24) -54.5173 estimate D2E/DX2 ! ! D31 D(2,3,4,5) -161.1823 estimate D2E/DX2 ! ! D32 D(2,3,4,9) -41.083 estimate D2E/DX2 ! ! D33 D(2,3,4,10) 76.3441 estimate D2E/DX2 ! ! D34 D(11,3,4,5) 70.9403 estimate D2E/DX2 ! ! D35 D(11,3,4,9) -168.9604 estimate D2E/DX2 ! ! D36 D(11,3,4,10) -51.5334 estimate D2E/DX2 ! ! D37 D(15,3,4,5) -44.73 estimate D2E/DX2 ! ! D38 D(15,3,4,9) 75.3693 estimate D2E/DX2 ! ! D39 D(15,3,4,10) -167.2036 estimate D2E/DX2 ! ! D40 D(2,3,11,12) 177.693 estimate D2E/DX2 ! ! D41 D(2,3,11,13) -62.1456 estimate D2E/DX2 ! ! D42 D(2,3,11,14) 59.5665 estimate D2E/DX2 ! ! D43 D(4,3,11,12) -54.3696 estimate D2E/DX2 ! ! D44 D(4,3,11,13) 65.7918 estimate D2E/DX2 ! ! D45 D(4,3,11,14) -172.4961 estimate D2E/DX2 ! ! D46 D(15,3,11,12) 61.2336 estimate D2E/DX2 ! ! D47 D(15,3,11,13) -178.6049 estimate D2E/DX2 ! ! D48 D(15,3,11,14) -56.8929 estimate D2E/DX2 ! ! D49 D(3,4,5,6) 175.8221 estimate D2E/DX2 ! ! D50 D(3,4,5,7) -64.9026 estimate D2E/DX2 ! ! D51 D(3,4,5,8) 56.3996 estimate D2E/DX2 ! ! D52 D(9,4,5,6) 53.9017 estimate D2E/DX2 ! ! D53 D(9,4,5,7) 173.1769 estimate D2E/DX2 ! ! D54 D(9,4,5,8) -65.5208 estimate D2E/DX2 ! ! D55 D(10,4,5,6) -61.1025 estimate D2E/DX2 ! ! D56 D(10,4,5,7) 58.1728 estimate D2E/DX2 ! ! D57 D(10,4,5,8) 179.475 estimate D2E/DX2 ! ! D58 D(2,16,19,20) 179.5207 estimate D2E/DX2 ! ! D59 D(2,16,19,21) -61.3665 estimate D2E/DX2 ! ! D60 D(2,16,19,22) 60.4355 estimate D2E/DX2 ! ! D61 D(17,16,19,20) 57.5312 estimate D2E/DX2 ! ! D62 D(17,16,19,21) 176.644 estimate D2E/DX2 ! ! D63 D(17,16,19,22) -61.5539 estimate D2E/DX2 ! ! D64 D(18,16,19,20) -57.6711 estimate D2E/DX2 ! ! D65 D(18,16,19,21) 61.4417 estimate D2E/DX2 ! ! D66 D(18,16,19,22) -176.7563 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 151 maximum allowed number of steps= 162. 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 1.540993 3 6 0 1.442292 0.000000 2.135414 4 6 0 2.317963 -1.164740 1.615996 5 6 0 3.544689 -1.465692 2.491220 6 1 0 4.093136 -2.358636 2.110458 7 1 0 4.271896 -0.623116 2.502693 8 1 0 3.247432 -1.680585 3.543439 9 1 0 1.718007 -2.103235 1.567252 10 1 0 2.662159 -0.946977 0.577794 11 6 0 2.177148 1.341230 1.944599 12 1 0 3.186838 1.331265 2.411877 13 1 0 2.315205 1.583624 0.867184 14 1 0 1.642279 2.190709 2.424553 15 1 0 1.324217 -0.151436 3.236046 16 6 0 -0.840922 1.181025 2.086861 17 1 0 -0.690059 1.250909 3.190366 18 1 0 -0.474700 2.135452 1.642076 19 6 0 -2.354148 1.102156 1.829809 20 1 0 -2.873090 1.987817 2.264946 21 1 0 -2.594375 1.089973 0.742969 22 1 0 -2.809418 0.199134 2.296574 23 8 0 -0.634966 -1.193328 1.958601 24 1 0 -0.731203 -1.151193 2.894848 25 1 0 -1.031160 -0.068501 -0.412341 26 1 0 0.460317 0.926117 -0.410930 27 1 0 0.550778 -0.871787 -0.417847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540993 0.000000 3 C 2.576858 1.559981 0.000000 4 C 3.056308 2.595226 1.547002 0.000000 5 C 4.573757 3.951709 2.587456 1.536700 0.000000 6 H 5.174066 4.758279 3.548347 2.195705 1.114954 7 H 4.990074 4.422922 2.920587 2.213016 1.113058 8 H 5.091772 4.168929 2.839970 2.201146 1.114318 9 H 3.135510 2.715849 2.196002 1.114942 2.144048 10 H 2.884043 2.985232 2.193404 1.115237 2.170052 11 C 3.212528 2.588777 1.541208 2.531342 3.169823 12 H 4.212523 3.561831 2.211818 2.760147 2.820873 13 H 2.935991 2.884797 2.208676 2.848549 3.667077 14 H 3.657150 2.876971 2.218739 3.517009 4.122242 15 H 3.499782 2.156314 1.117258 2.153806 2.685616 16 C 2.541055 1.549175 2.571039 3.962686 5.138307 17 H 3.495625 2.182061 2.687865 4.166798 5.079549 18 H 2.735308 2.189911 2.911768 4.323299 5.463037 19 C 3.178831 2.615373 3.964984 5.197419 6.467426 20 H 4.163657 3.567937 4.752969 6.107928 7.291489 21 H 2.910468 2.925006 4.406997 5.475123 6.875748 22 H 3.634107 2.916057 4.259420 5.349147 6.571469 23 O 2.379776 1.414783 2.402143 2.972875 4.222248 24 H 3.200008 1.921674 2.574115 3.306518 4.306400 25 H 1.112658 2.209863 3.551578 4.066020 5.596535 26 H 1.112856 2.208979 2.881984 3.454122 4.863803 27 H 1.112638 2.213689 2.841469 2.710218 4.216503 6 7 8 9 10 6 H 0.000000 7 H 1.788249 0.000000 8 H 1.796776 1.803031 0.000000 9 H 2.449804 3.096474 2.534381 0.000000 10 H 2.527753 2.530094 3.110591 1.790917 0.000000 11 C 4.169836 2.925422 3.582340 3.495360 2.709111 12 H 3.811509 2.237231 3.217972 3.829705 2.971453 13 H 4.499798 3.372422 4.322782 3.799956 2.570615 14 H 5.177055 3.852091 4.337665 4.379344 3.780971 15 H 3.715588 3.073939 2.476195 2.597973 3.080467 16 C 6.072453 5.437715 5.198564 4.195769 4.367751 17 H 6.088840 5.348445 4.921601 4.436617 4.784726 18 H 6.425055 5.557025 5.659645 4.772843 4.524814 19 C 7.322795 6.879957 6.485205 5.189019 5.561459 20 H 8.212419 7.610803 7.249311 6.188833 6.488334 21 H 7.647597 7.292255 7.045944 5.428873 5.639822 22 H 7.363564 7.131871 6.463238 5.131315 5.848584 23 O 4.871956 4.969756 4.221628 2.552953 3.583064 24 H 5.034624 5.046152 4.065767 2.944066 4.114043 25 H 6.153669 6.076794 6.045937 3.951816 3.923352 26 H 5.508573 5.041573 5.495447 3.830400 3.055186 27 H 4.599059 4.736888 4.859823 2.611418 2.335569 11 12 13 14 15 11 C 0.000000 12 H 1.112619 0.000000 13 H 1.112941 1.791510 0.000000 14 H 1.112679 1.767616 1.801882 0.000000 15 H 2.150204 2.519327 3.099031 2.499065 0.000000 16 C 3.025665 4.043643 3.407467 2.701811 2.789964 17 H 3.127454 3.955102 3.813068 2.628592 2.454784 18 H 2.784709 3.827031 2.947633 2.257636 3.317634 19 C 4.539050 5.576183 4.791797 4.184507 4.132719 20 H 5.101529 6.097161 5.388461 4.522742 4.810075 21 H 4.926913 6.022117 4.935898 4.689198 4.807483 22 H 5.127778 6.103285 5.497429 4.878560 4.253521 23 O 3.785784 4.602739 4.195969 4.105443 2.560430 24 H 3.946347 4.663358 4.568506 4.125882 2.310992 25 H 4.223239 5.265649 3.945232 4.505471 4.343432 26 H 2.944205 3.945415 2.346593 3.322076 3.899728 27 H 3.622661 4.450796 3.285353 4.318505 3.803688 16 17 18 19 20 16 C 0.000000 17 H 1.115960 0.000000 18 H 1.114847 1.796106 0.000000 19 C 1.536929 2.154632 2.152968 0.000000 20 H 2.193704 2.482954 2.482346 1.114917 0.000000 21 H 2.211094 3.105169 2.528724 1.113139 1.788916 22 H 2.209766 2.529185 3.102999 1.113817 1.790095 23 O 2.386718 2.737622 3.347633 2.870788 3.901631 24 H 2.470653 2.420562 3.526651 2.974197 3.851992 25 H 2.800628 3.851843 3.063933 2.854465 3.845649 26 H 2.827926 3.794495 2.559606 3.601822 4.404444 27 H 3.524830 4.366316 3.786604 4.169773 5.205534 21 22 23 24 25 21 H 0.000000 22 H 1.803753 0.000000 23 O 3.245074 2.604116 0.000000 24 H 3.622819 2.549567 0.942123 0.000000 25 H 2.262840 3.251469 2.653973 3.492806 0.000000 26 H 3.269477 4.307000 3.362495 4.082047 1.792700 27 H 3.884325 4.450379 2.675235 3.563073 1.774212 26 27 26 H 0.000000 27 H 1.800191 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779840 -0.461517 1.612304 2 6 0 0.618341 -0.220115 0.098929 3 6 0 -0.795301 0.328051 -0.268044 4 6 0 -1.949640 -0.567125 0.241246 5 6 0 -3.291075 -0.324644 -0.468122 6 1 0 -4.062738 -1.046965 -0.113282 7 1 0 -3.692718 0.695161 -0.274272 8 1 0 -3.194481 -0.454715 -1.570599 9 1 0 -1.695297 -1.642391 0.092219 10 1 0 -2.090725 -0.417362 1.337339 11 6 0 -1.016662 1.785272 0.182319 12 1 0 -2.014978 2.167707 -0.125948 13 1 0 -0.952285 1.886907 1.288739 14 1 0 -0.282607 2.486737 -0.272836 15 1 0 -0.850509 0.321486 -1.383918 16 6 0 1.742778 0.705409 -0.429263 17 1 0 1.509078 0.991280 -1.482367 18 1 0 1.764465 1.644529 0.171126 19 6 0 3.161232 0.113899 -0.413242 20 1 0 3.897124 0.847230 -0.817875 21 1 0 3.496152 -0.143553 0.616625 22 1 0 3.237812 -0.801762 -1.042757 23 8 0 0.771651 -1.471871 -0.542331 24 1 0 0.777747 -1.316134 -1.471473 25 1 0 1.766355 -0.915557 1.854469 26 1 0 0.700379 0.486098 2.190369 27 1 0 0.016933 -1.169110 2.006319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6737999 0.9241706 0.8534351 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 510.2534773782 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.47D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -390.912163018 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0106 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13299 -10.23672 -10.18704 -10.18281 -10.17674 Alpha occ. eigenvalues -- -10.17667 -10.17626 -10.17583 -10.17409 -1.02394 Alpha occ. eigenvalues -- -0.80582 -0.76468 -0.72009 -0.70496 -0.64185 Alpha occ. eigenvalues -- -0.62557 -0.57407 -0.55193 -0.48179 -0.46136 Alpha occ. eigenvalues -- -0.45439 -0.44654 -0.41625 -0.40188 -0.39130 Alpha occ. eigenvalues -- -0.38583 -0.37626 -0.36995 -0.36204 -0.35418 Alpha occ. eigenvalues -- -0.34873 -0.33310 -0.32835 -0.31812 -0.31567 Alpha occ. eigenvalues -- -0.29400 -0.25585 Alpha virt. eigenvalues -- 0.06776 0.09338 0.10437 0.12178 0.12841 Alpha virt. eigenvalues -- 0.13794 0.13919 0.14219 0.15631 0.15989 Alpha virt. eigenvalues -- 0.16244 0.17274 0.18507 0.19507 0.20321 Alpha virt. eigenvalues -- 0.21421 0.21704 0.22515 0.23148 0.23757 Alpha virt. eigenvalues -- 0.25726 0.26175 0.27414 0.28755 0.30520 Alpha virt. eigenvalues -- 0.31343 0.50575 0.50933 0.52194 0.52912 Alpha virt. eigenvalues -- 0.54722 0.55611 0.57765 0.59020 0.60500 Alpha virt. eigenvalues -- 0.60653 0.63479 0.65749 0.66861 0.68262 Alpha virt. eigenvalues -- 0.69845 0.72828 0.74238 0.78647 0.80333 Alpha virt. eigenvalues -- 0.81666 0.82925 0.83597 0.85164 0.86752 Alpha virt. eigenvalues -- 0.87669 0.87807 0.88583 0.89189 0.89943 Alpha virt. eigenvalues -- 0.90664 0.92391 0.92480 0.94745 0.95781 Alpha virt. eigenvalues -- 0.96023 0.97444 0.98066 0.98226 0.99842 Alpha virt. eigenvalues -- 1.01254 1.01923 1.03715 1.09359 1.10993 Alpha virt. eigenvalues -- 1.13749 1.18830 1.28280 1.30794 1.34835 Alpha virt. eigenvalues -- 1.38113 1.42530 1.48477 1.53002 1.53719 Alpha virt. eigenvalues -- 1.61056 1.62749 1.64844 1.69840 1.73249 Alpha virt. eigenvalues -- 1.76781 1.79818 1.82246 1.84938 1.87509 Alpha virt. eigenvalues -- 1.89153 1.93085 1.94225 1.96568 1.97006 Alpha virt. eigenvalues -- 1.98929 2.00065 2.03401 2.05191 2.08106 Alpha virt. eigenvalues -- 2.08719 2.11196 2.12246 2.14820 2.22852 Alpha virt. eigenvalues -- 2.27409 2.27907 2.28495 2.29581 2.31899 Alpha virt. eigenvalues -- 2.34039 2.34559 2.38588 2.40276 2.43609 Alpha virt. eigenvalues -- 2.45292 2.54045 2.57958 2.58950 2.67062 Alpha virt. eigenvalues -- 2.69763 2.77457 2.83742 2.85593 3.01665 Alpha virt. eigenvalues -- 3.85610 4.11536 4.19366 4.26301 4.29156 Alpha virt. eigenvalues -- 4.42317 4.43599 4.55159 4.69451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192614 0.369015 -0.058730 -0.009055 0.000284 0.000003 2 C 0.369015 4.623070 0.389117 -0.027129 0.003101 -0.000086 3 C -0.058730 0.389117 5.012919 0.373185 -0.035710 0.003687 4 C -0.009055 -0.027129 0.373185 5.022771 0.360261 -0.028330 5 C 0.000284 0.003101 -0.035710 0.360261 5.093328 0.369979 6 H 0.000003 -0.000086 0.003687 -0.028330 0.369979 0.581661 7 H -0.000010 0.000044 -0.003788 -0.033532 0.371791 -0.031340 8 H 0.000003 -0.000040 -0.005827 -0.035507 0.372535 -0.030340 9 H -0.001869 -0.006047 -0.038068 0.368953 -0.040484 -0.003461 10 H 0.001890 -0.005473 -0.037181 0.368958 -0.039672 -0.001835 11 C -0.004494 -0.038192 0.329958 -0.048444 -0.005011 0.000090 12 H -0.000068 0.003791 -0.024011 -0.005587 0.001688 -0.000125 13 H 0.002792 -0.006140 -0.034167 -0.005266 -0.000027 -0.000013 14 H 0.000153 -0.006066 -0.028349 0.004815 0.000037 0.000002 15 H 0.006447 -0.037848 0.353302 -0.051269 -0.006618 0.000054 16 C -0.061813 0.372136 -0.060559 0.004631 -0.000101 0.000001 17 H 0.006275 -0.035656 -0.007194 0.000063 -0.000008 0.000000 18 H -0.003988 -0.025819 -0.001894 -0.000143 0.000001 0.000000 19 C -0.008347 -0.032906 0.004526 -0.000099 0.000001 0.000000 20 H 0.000006 0.003695 -0.000052 0.000001 0.000000 0.000000 21 H 0.002603 -0.004945 0.000038 0.000002 0.000000 0.000000 22 H -0.000277 -0.006635 0.000200 -0.000004 0.000000 0.000000 23 O -0.055803 0.235486 -0.051467 -0.008264 -0.000017 0.000002 24 H 0.009225 -0.026170 -0.004952 -0.000272 -0.000044 0.000001 25 H 0.360249 -0.022521 0.004925 0.000091 -0.000002 0.000000 26 H 0.359701 -0.026695 -0.002108 -0.000258 -0.000018 0.000000 27 H 0.362622 -0.023420 -0.007929 0.003268 -0.000059 0.000006 7 8 9 10 11 12 1 C -0.000010 0.000003 -0.001869 0.001890 -0.004494 -0.000068 2 C 0.000044 -0.000040 -0.006047 -0.005473 -0.038192 0.003791 3 C -0.003788 -0.005827 -0.038068 -0.037181 0.329958 -0.024011 4 C -0.033532 -0.035507 0.368953 0.368958 -0.048444 -0.005587 5 C 0.371791 0.372535 -0.040484 -0.039672 -0.005011 0.001688 6 H -0.031340 -0.030340 -0.003461 -0.001835 0.000090 -0.000125 7 H 0.583376 -0.032001 0.004770 -0.004875 0.000898 0.004629 8 H -0.032001 0.586797 -0.003481 0.005064 -0.000089 0.000232 9 H 0.004770 -0.003481 0.584249 -0.034345 0.005578 -0.000005 10 H -0.004875 0.005064 -0.034345 0.614329 -0.007573 -0.000114 11 C 0.000898 -0.000089 0.005578 -0.007573 5.172445 0.363353 12 H 0.004629 0.000232 -0.000005 -0.000114 0.363353 0.578796 13 H 0.000166 0.000036 0.000009 0.005087 0.370777 -0.030507 14 H -0.000156 -0.000020 -0.000159 0.000042 0.366388 -0.031925 15 H -0.000104 0.006816 -0.001244 0.006053 -0.043184 -0.003929 16 C -0.000001 -0.000006 0.000522 -0.000017 -0.001024 0.000072 17 H 0.000000 0.000000 -0.000006 0.000004 -0.001012 -0.000099 18 H 0.000000 0.000000 -0.000022 -0.000008 -0.000672 0.000105 19 C 0.000000 0.000000 -0.000005 0.000001 0.000190 -0.000001 20 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 -0.000016 0.000000 22 H 0.000000 0.000000 -0.000003 0.000000 -0.000014 0.000000 23 O -0.000006 0.000028 0.014278 0.000244 0.003653 -0.000058 24 H 0.000002 -0.000001 -0.000278 0.000014 -0.000084 -0.000005 25 H 0.000000 0.000000 -0.000089 -0.000005 -0.000030 0.000002 26 H 0.000001 0.000000 0.000082 0.000175 0.000437 0.000009 27 H 0.000005 0.000001 0.002288 0.001795 0.000386 -0.000021 13 14 15 16 17 18 1 C 0.002792 0.000153 0.006447 -0.061813 0.006275 -0.003988 2 C -0.006140 -0.006066 -0.037848 0.372136 -0.035656 -0.025819 3 C -0.034167 -0.028349 0.353302 -0.060559 -0.007194 -0.001894 4 C -0.005266 0.004815 -0.051269 0.004631 0.000063 -0.000143 5 C -0.000027 0.000037 -0.006618 -0.000101 -0.000008 0.000001 6 H -0.000013 0.000002 0.000054 0.000001 0.000000 0.000000 7 H 0.000166 -0.000156 -0.000104 -0.000001 0.000000 0.000000 8 H 0.000036 -0.000020 0.006816 -0.000006 0.000000 0.000000 9 H 0.000009 -0.000159 -0.001244 0.000522 -0.000006 -0.000022 10 H 0.005087 0.000042 0.006053 -0.000017 0.000004 -0.000008 11 C 0.370777 0.366388 -0.043184 -0.001024 -0.001012 -0.000672 12 H -0.030507 -0.031925 -0.003929 0.000072 -0.000099 0.000105 13 H 0.577548 -0.030241 0.005589 -0.000975 0.000160 0.000492 14 H -0.030241 0.578899 -0.003321 0.003555 0.001461 0.001512 15 H 0.005589 -0.003321 0.669976 -0.008963 0.007068 0.000081 16 C -0.000975 0.003555 -0.008963 5.139352 0.358047 0.350139 17 H 0.000160 0.001461 0.007068 0.358047 0.631992 -0.032311 18 H 0.000492 0.001512 0.000081 0.350139 -0.032311 0.611004 19 C -0.000025 -0.000050 -0.000112 0.355070 -0.044580 -0.038094 20 H 0.000000 0.000003 -0.000005 -0.028853 -0.003419 -0.002822 21 H 0.000001 0.000008 0.000006 -0.032984 0.005097 -0.003717 22 H 0.000000 -0.000001 -0.000026 -0.033775 -0.003880 0.005223 23 O 0.000001 0.000027 -0.002785 -0.059094 -0.002109 0.004013 24 H 0.000020 -0.000006 0.007691 -0.004912 0.005257 -0.000033 25 H -0.000090 -0.000013 -0.000148 -0.007282 -0.000027 0.000362 26 H 0.003505 -0.000049 0.000004 -0.002391 -0.000009 0.002159 27 H 0.000044 -0.000001 0.000014 0.005046 -0.000169 -0.000046 19 20 21 22 23 24 1 C -0.008347 0.000006 0.002603 -0.000277 -0.055803 0.009225 2 C -0.032906 0.003695 -0.004945 -0.006635 0.235486 -0.026170 3 C 0.004526 -0.000052 0.000038 0.000200 -0.051467 -0.004952 4 C -0.000099 0.000001 0.000002 -0.000004 -0.008264 -0.000272 5 C 0.000001 0.000000 0.000000 0.000000 -0.000017 -0.000044 6 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000001 7 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000002 8 H 0.000000 0.000000 0.000000 0.000000 0.000028 -0.000001 9 H -0.000005 0.000000 0.000000 -0.000003 0.014278 -0.000278 10 H 0.000001 0.000000 0.000000 0.000000 0.000244 0.000014 11 C 0.000190 -0.000005 -0.000016 -0.000014 0.003653 -0.000084 12 H -0.000001 0.000000 0.000000 0.000000 -0.000058 -0.000005 13 H -0.000025 0.000000 0.000001 0.000000 0.000001 0.000020 14 H -0.000050 0.000003 0.000008 -0.000001 0.000027 -0.000006 15 H -0.000112 -0.000005 0.000006 -0.000026 -0.002785 0.007691 16 C 0.355070 -0.028853 -0.032984 -0.033775 -0.059094 -0.004912 17 H -0.044580 -0.003419 0.005097 -0.003880 -0.002109 0.005257 18 H -0.038094 -0.002822 -0.003717 0.005223 0.004013 -0.000033 19 C 5.088301 0.365816 0.374789 0.370740 -0.003516 -0.000401 20 H 0.365816 0.593443 -0.031782 -0.031599 0.000336 -0.000126 21 H 0.374789 -0.031782 0.571170 -0.028403 -0.000337 0.000108 22 H 0.370740 -0.031599 -0.028403 0.572177 0.011112 0.000811 23 O -0.003516 0.000336 -0.000337 0.011112 8.316634 0.230644 24 H -0.000401 -0.000126 0.000108 0.000811 0.230644 0.397478 25 H 0.001830 -0.000052 0.003943 0.000462 0.000500 -0.000149 26 H 0.000261 -0.000019 0.000056 0.000018 0.002932 -0.000298 27 H 0.000039 0.000001 -0.000131 -0.000021 -0.000019 -0.000155 25 26 27 1 C 0.360249 0.359701 0.362622 2 C -0.022521 -0.026695 -0.023420 3 C 0.004925 -0.002108 -0.007929 4 C 0.000091 -0.000258 0.003268 5 C -0.000002 -0.000018 -0.000059 6 H 0.000000 0.000000 0.000006 7 H 0.000000 0.000001 0.000005 8 H 0.000000 0.000000 0.000001 9 H -0.000089 0.000082 0.002288 10 H -0.000005 0.000175 0.001795 11 C -0.000030 0.000437 0.000386 12 H 0.000002 0.000009 -0.000021 13 H -0.000090 0.003505 0.000044 14 H -0.000013 -0.000049 -0.000001 15 H -0.000148 0.000004 0.000014 16 C -0.007282 -0.002391 0.005046 17 H -0.000027 -0.000009 -0.000169 18 H 0.000362 0.002159 -0.000046 19 C 0.001830 0.000261 0.000039 20 H -0.000052 -0.000019 0.000001 21 H 0.003943 0.000056 -0.000131 22 H 0.000462 0.000018 -0.000021 23 O 0.000500 0.002932 -0.000019 24 H -0.000149 -0.000298 -0.000155 25 H 0.563384 -0.028845 -0.029574 26 H -0.028845 0.579785 -0.028203 27 H -0.029574 -0.028203 0.558234 Mulliken charges: 1 1 C -0.469427 2 C 0.332331 3 C -0.069871 4 C -0.253840 5 C -0.445233 6 H 0.140045 7 H 0.140131 8 H 0.135802 9 H 0.148836 10 H 0.127442 11 C -0.464307 12 H 0.143777 13 H 0.141226 14 H 0.143454 15 H 0.096456 16 C -0.285821 17 H 0.115054 18 H 0.134477 19 C -0.433429 20 H 0.135433 21 H 0.144496 22 H 0.143897 23 O -0.636413 24 H 0.386636 25 H 0.153077 26 H 0.139769 27 H 0.156001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020580 2 C 0.332331 3 C 0.026585 4 C 0.022438 5 C -0.029254 11 C -0.035850 16 C -0.036290 19 C -0.009603 23 O -0.249776 Electronic spatial extent (au): = 1596.2191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0767 Y= 1.1067 Z= -0.6433 Tot= 1.2824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6782 YY= -62.9336 ZZ= -56.3188 XY= 1.3428 XZ= -0.7339 YZ= 0.9921 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7014 YY= -2.9567 ZZ= 3.6581 XY= 1.3428 XZ= -0.7339 YZ= 0.9921 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4790 YYY= -2.0652 ZZZ= -8.1688 XYY= -1.4053 XXY= -1.5309 XXZ= 0.7110 XZZ= 4.5105 YZZ= -6.7050 YYZ= -1.6714 XYZ= 0.8937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1511.5678 YYYY= -414.5315 ZZZZ= -285.5724 XXXY= -0.1637 XXXZ= -6.5320 YYYX= 2.5335 YYYZ= 4.4658 ZZZX= -6.6855 ZZZY= 13.8072 XXYY= -311.9781 XXZZ= -295.2872 YYZZ= -109.2653 XXYZ= -0.6921 YYXZ= -2.3845 ZZXY= -5.2376 N-N= 5.102534773782D+02 E-N=-1.926746938364D+03 KE= 3.868015074360D+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 -0.001668690 -0.003830370 -0.012932693 2 6 0.000285261 0.008682595 -0.002076888 3 6 0.008215928 0.005223583 0.004342580 4 6 -0.001649051 -0.011511606 -0.006016043 5 6 0.009643237 -0.001317512 0.003829258 6 1 -0.006084996 0.009080104 0.003870997 7 1 -0.007024759 -0.008005603 0.001309800 8 1 0.003176415 0.002402740 -0.009786132 9 1 0.002419282 0.011936000 -0.000984580 10 1 -0.003860848 -0.002034096 0.009485938 11 6 0.005788918 0.012614129 0.002751371 12 1 -0.009297865 -0.002386377 -0.005488422 13 1 -0.001442059 -0.002039712 0.009874970 14 1 0.003812317 -0.008588973 -0.006269255 15 1 -0.001202795 0.001153367 -0.007976263 16 6 0.001127849 0.016362145 0.001500224 17 1 0.001715565 0.000557106 -0.009025205 18 1 -0.001697659 -0.008875308 0.007249186 19 6 -0.012269568 -0.001608489 -0.000964514 20 1 0.006928298 -0.008234997 -0.004270028 21 1 0.002185564 -0.001120125 0.011150016 22 1 0.005622905 0.008596404 -0.006949897 23 8 -0.003247935 -0.018862014 -0.031730394 24 1 -0.002336241 0.000690688 0.029466514 25 1 0.009449397 0.001456890 0.007182341 26 1 -0.004009317 -0.009289068 0.005832487 27 1 -0.004579155 0.008948498 0.006624630 ------------------------------------------------------------------- Cartesian Forces: Max 0.031730394 RMS 0.008339140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029545735 RMS 0.005045504 Search for a local minimum. Step number 1 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00277 0.00280 0.01496 0.03052 0.03189 Eigenvalues --- 0.03327 0.04001 0.04676 0.04705 0.04723 Eigenvalues --- 0.04959 0.05188 0.05231 0.05240 0.05292 Eigenvalues --- 0.05310 0.05327 0.05473 0.05476 0.06204 Eigenvalues --- 0.06486 0.08512 0.08783 0.12338 0.12531 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16357 0.16537 Eigenvalues --- 0.17098 0.17678 0.21949 0.22008 0.26820 Eigenvalues --- 0.27721 0.27908 0.28412 0.28431 0.28793 Eigenvalues --- 0.28813 0.31843 0.31977 0.32052 0.32081 Eigenvalues --- 0.32082 0.32085 0.32092 0.32147 0.32199 Eigenvalues --- 0.32270 0.32278 0.32291 0.32300 0.32318 Eigenvalues --- 0.32320 0.32322 0.32324 0.43256 0.59503 RFO step: Lambda=-1.14430605D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03729312 RMS(Int)= 0.00065022 Iteration 2 RMS(Cart)= 0.00099220 RMS(Int)= 0.00012711 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00012711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91205 -0.00670 0.00000 -0.02265 -0.02265 2.88940 R2 2.10262 -0.01151 0.00000 -0.03440 -0.03440 2.06822 R3 2.10299 -0.01153 0.00000 -0.03449 -0.03449 2.06850 R4 2.10258 -0.01177 0.00000 -0.03517 -0.03517 2.06742 R5 2.94794 0.00190 0.00000 0.00679 0.00679 2.95473 R6 2.92752 0.00191 0.00000 0.00663 0.00663 2.93414 R7 2.67355 0.01716 0.00000 0.03866 0.03866 2.71221 R8 2.92341 -0.00289 0.00000 -0.00994 -0.00994 2.91347 R9 2.91246 -0.00101 0.00000 -0.00342 -0.00342 2.90904 R10 2.11131 -0.00789 0.00000 -0.02390 -0.02390 2.08741 R11 2.90394 -0.00110 0.00000 -0.00368 -0.00368 2.90026 R12 2.10694 -0.01130 0.00000 -0.03402 -0.03402 2.07292 R13 2.10749 -0.01042 0.00000 -0.03139 -0.03139 2.07610 R14 2.10696 -0.01158 0.00000 -0.03487 -0.03487 2.07209 R15 2.10337 -0.01064 0.00000 -0.03185 -0.03185 2.07153 R16 2.10576 -0.01055 0.00000 -0.03168 -0.03168 2.07407 R17 2.10255 -0.01072 0.00000 -0.03202 -0.03202 2.07052 R18 2.10315 -0.01019 0.00000 -0.03048 -0.03048 2.07268 R19 2.10266 -0.01109 0.00000 -0.03315 -0.03315 2.06950 R20 2.10886 -0.00866 0.00000 -0.02614 -0.02614 2.08272 R21 2.10675 -0.01105 0.00000 -0.03324 -0.03324 2.07352 R22 2.90438 -0.00214 0.00000 -0.00715 -0.00715 2.89723 R23 2.10689 -0.01143 0.00000 -0.03440 -0.03440 2.07249 R24 2.10353 -0.01134 0.00000 -0.03395 -0.03395 2.06958 R25 2.10481 -0.01219 0.00000 -0.03655 -0.03655 2.06826 R26 1.78035 0.02955 0.00000 0.04872 0.04872 1.82907 A1 1.95044 -0.00346 0.00000 -0.01919 -0.01928 1.93116 A2 1.94901 -0.00128 0.00000 -0.00890 -0.00899 1.94002 A3 1.95578 -0.00226 0.00000 -0.01274 -0.01282 1.94296 A4 1.87311 0.00246 0.00000 0.01355 0.01345 1.88657 A5 1.84559 0.00339 0.00000 0.02240 0.02233 1.86792 A6 1.88454 0.00171 0.00000 0.00822 0.00815 1.89269 A7 1.96172 0.00209 0.00000 -0.00234 -0.00243 1.95929 A8 1.93089 0.00089 0.00000 -0.00011 0.00004 1.93093 A9 1.87044 -0.00505 0.00000 -0.03958 -0.03952 1.83092 A10 1.94723 -0.00395 0.00000 -0.01640 -0.01668 1.93054 A11 1.87808 0.00137 0.00000 0.01342 0.01318 1.89127 A12 1.87067 0.00477 0.00000 0.04708 0.04714 1.91781 A13 1.97730 -0.00409 0.00000 -0.02082 -0.02126 1.95604 A14 1.97540 0.00258 0.00000 0.01967 0.01984 1.99524 A15 1.85216 -0.00070 0.00000 -0.02237 -0.02257 1.82959 A16 1.92170 0.00229 0.00000 0.02097 0.02105 1.94275 A17 1.86349 0.00068 0.00000 -0.00273 -0.00320 1.86029 A18 1.86535 -0.00083 0.00000 0.00334 0.00348 1.86883 A19 1.99115 0.00012 0.00000 0.00231 0.00237 1.99352 A20 1.92180 -0.00311 0.00000 -0.02685 -0.02695 1.89485 A21 1.91798 0.00005 0.00000 -0.00450 -0.00457 1.91341 A22 1.86462 0.00327 0.00000 0.03039 0.03043 1.89505 A23 1.89871 -0.00002 0.00000 0.00453 0.00451 1.90322 A24 1.86475 -0.00024 0.00000 -0.00542 -0.00578 1.85897 A25 1.93373 -0.00059 0.00000 -0.00210 -0.00211 1.93163 A26 1.95970 0.00120 0.00000 0.00754 0.00753 1.96723 A27 1.94188 0.00016 0.00000 -0.00100 -0.00100 1.94088 A28 1.86335 0.00017 0.00000 0.00456 0.00455 1.86790 A29 1.87470 0.00008 0.00000 -0.00062 -0.00062 1.87408 A30 1.88655 -0.00107 0.00000 -0.00865 -0.00864 1.87791 A31 1.95293 -0.00251 0.00000 -0.01312 -0.01314 1.93979 A32 1.94823 0.00029 0.00000 -0.00228 -0.00232 1.94591 A33 1.96252 -0.00034 0.00000 0.00048 0.00049 1.96301 A34 1.87125 0.00059 0.00000 -0.00109 -0.00116 1.87009 A35 1.83580 0.00250 0.00000 0.02203 0.02206 1.85786 A36 1.88697 -0.00034 0.00000 -0.00469 -0.00469 1.88228 A37 1.89947 -0.00048 0.00000 -0.01254 -0.01247 1.88700 A38 1.91109 0.00127 0.00000 0.00734 0.00738 1.91847 A39 2.02238 -0.00392 0.00000 -0.01298 -0.01294 2.00945 A40 1.87182 -0.00202 0.00000 -0.02213 -0.02229 1.84952 A41 1.87727 0.00303 0.00000 0.01923 0.01913 1.89640 A42 1.87615 0.00221 0.00000 0.02014 0.02010 1.89626 A43 1.93075 -0.00219 0.00000 -0.00955 -0.00954 1.92121 A44 1.95664 0.00064 0.00000 0.00118 0.00117 1.95782 A45 1.95407 -0.00018 0.00000 -0.00177 -0.00178 1.95229 A46 1.86430 0.00100 0.00000 0.00716 0.00716 1.87147 A47 1.86526 0.00190 0.00000 0.01584 0.01585 1.88111 A48 1.88818 -0.00103 0.00000 -0.01182 -0.01183 1.87635 A49 1.87702 0.00048 0.00000 0.00281 0.00281 1.87983 D1 3.07526 0.00117 0.00000 0.01496 0.01509 3.09035 D2 -1.01838 -0.00178 0.00000 -0.00852 -0.00858 -1.02696 D3 1.01547 0.00149 0.00000 0.02488 0.02478 1.04025 D4 -1.10952 0.00103 0.00000 0.01285 0.01300 -1.09652 D5 1.08003 -0.00191 0.00000 -0.01063 -0.01067 1.06936 D6 3.11388 0.00135 0.00000 0.02277 0.02269 3.13657 D7 1.00734 0.00073 0.00000 0.00805 0.00819 1.01553 D8 -3.08630 -0.00222 0.00000 -0.01543 -0.01548 -3.10178 D9 -1.05245 0.00105 0.00000 0.01797 0.01788 -1.03457 D10 -0.96089 -0.00045 0.00000 -0.04485 -0.04455 -1.00544 D11 1.24278 0.00144 0.00000 -0.01687 -0.01678 1.22600 D12 -3.00003 0.00139 0.00000 -0.01619 -0.01628 -3.01631 D13 -3.14150 -0.00015 0.00000 -0.03013 -0.03003 3.11166 D14 -0.93783 0.00173 0.00000 -0.00216 -0.00227 -0.94009 D15 1.10254 0.00168 0.00000 -0.00148 -0.00176 1.10079 D16 1.09438 -0.00456 0.00000 -0.08620 -0.08601 1.00837 D17 -2.98514 -0.00267 0.00000 -0.05822 -0.05824 -3.04338 D18 -0.94477 -0.00272 0.00000 -0.05754 -0.05773 -1.00250 D19 -2.98624 -0.00028 0.00000 -0.00040 -0.00035 -2.98659 D20 -0.94524 -0.00226 0.00000 -0.02999 -0.02997 -0.97520 D21 1.17966 -0.00116 0.00000 -0.00687 -0.00688 1.17278 D22 -0.78854 0.00016 0.00000 -0.01587 -0.01579 -0.80433 D23 1.25246 -0.00182 0.00000 -0.04546 -0.04540 1.20706 D24 -2.90582 -0.00071 0.00000 -0.02234 -0.02232 -2.92814 D25 1.26324 0.00253 0.00000 0.01985 0.01981 1.28305 D26 -2.97894 0.00055 0.00000 -0.00974 -0.00981 -2.98875 D27 -0.85404 0.00165 0.00000 0.01339 0.01328 -0.84076 D28 -3.02472 -0.00066 0.00000 -0.02617 -0.02590 -3.05062 D29 1.14497 -0.00108 0.00000 -0.00876 -0.00835 1.13662 D30 -0.95151 0.00023 0.00000 -0.02238 -0.02306 -0.97456 D31 -2.81316 0.00117 0.00000 0.03241 0.03236 -2.78080 D32 -0.71703 0.00320 0.00000 0.05363 0.05345 -0.66358 D33 1.33246 0.00108 0.00000 0.02826 0.02826 1.36071 D34 1.23814 -0.00095 0.00000 0.00507 0.00518 1.24332 D35 -2.94892 0.00108 0.00000 0.02629 0.02627 -2.92264 D36 -0.89943 -0.00105 0.00000 0.00092 0.00108 -0.89835 D37 -0.78069 -0.00151 0.00000 -0.00807 -0.00804 -0.78873 D38 1.31544 0.00052 0.00000 0.01315 0.01305 1.32849 D39 -2.91825 -0.00161 0.00000 -0.01222 -0.01215 -2.93040 D40 3.10133 0.00123 0.00000 0.00548 0.00533 3.10666 D41 -1.08465 0.00045 0.00000 -0.00657 -0.00668 -1.09133 D42 1.03963 -0.00002 0.00000 -0.01399 -0.01411 1.02552 D43 -0.94893 -0.00032 0.00000 0.01046 0.01059 -0.93834 D44 1.14828 -0.00111 0.00000 -0.00160 -0.00142 1.14686 D45 -3.01063 -0.00158 0.00000 -0.00901 -0.00885 -3.01948 D46 1.06873 0.00119 0.00000 0.01981 0.01976 1.08849 D47 -3.11724 0.00040 0.00000 0.00775 0.00774 -3.10950 D48 -0.99297 -0.00007 0.00000 0.00033 0.00032 -0.99265 D49 3.06867 -0.00072 0.00000 -0.00032 -0.00030 3.06837 D50 -1.13276 -0.00011 0.00000 0.00905 0.00908 -1.12369 D51 0.98436 -0.00053 0.00000 0.00250 0.00251 0.98687 D52 0.94076 0.00081 0.00000 0.01049 0.01050 0.95126 D53 3.02251 0.00142 0.00000 0.01986 0.01988 3.04239 D54 -1.14355 0.00100 0.00000 0.01330 0.01332 -1.13024 D55 -1.06644 -0.00059 0.00000 -0.00113 -0.00117 -1.06761 D56 1.01531 0.00002 0.00000 0.00824 0.00821 1.02352 D57 3.13243 -0.00040 0.00000 0.00169 0.00164 3.13408 D58 3.13323 -0.00048 0.00000 -0.01578 -0.01581 3.11741 D59 -1.07105 -0.00028 0.00000 -0.01240 -0.01244 -1.08348 D60 1.05480 -0.00129 0.00000 -0.02820 -0.02823 1.02657 D61 1.00411 0.00046 0.00000 -0.00550 -0.00542 0.99869 D62 3.08302 0.00067 0.00000 -0.00211 -0.00204 3.08098 D63 -1.07432 -0.00034 0.00000 -0.01792 -0.01783 -1.09215 D64 -1.00655 0.00020 0.00000 0.00060 0.00055 -1.00600 D65 1.07236 0.00040 0.00000 0.00398 0.00393 1.07629 D66 -3.08498 -0.00061 0.00000 -0.01182 -0.01186 -3.09684 Item Value Threshold Converged? Maximum Force 0.029546 0.000450 NO RMS Force 0.005046 0.000300 NO Maximum Displacement 0.193475 0.001800 NO RMS Displacement 0.037540 0.001200 NO Predicted change in Energy=-6.113923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006203 0.004878 0.009341 2 6 0 0.003595 0.001015 1.538311 3 6 0 1.454050 0.032232 2.121380 4 6 0 2.304061 -1.153968 1.624014 5 6 0 3.519765 -1.470799 2.505574 6 1 0 4.038526 -2.365970 2.142424 7 1 0 4.254963 -0.657831 2.520799 8 1 0 3.218159 -1.664876 3.542872 9 1 0 1.665909 -2.044855 1.575431 10 1 0 2.646068 -0.958572 0.598424 11 6 0 2.189058 1.369956 1.921357 12 1 0 3.184247 1.346365 2.379117 13 1 0 2.327828 1.597038 0.857319 14 1 0 1.657730 2.211836 2.377697 15 1 0 1.324374 -0.107074 3.209469 16 6 0 -0.834421 1.184203 2.093843 17 1 0 -0.670147 1.239263 3.182268 18 1 0 -0.461602 2.131299 1.683975 19 6 0 -2.341944 1.095195 1.829278 20 1 0 -2.854069 1.955917 2.276115 21 1 0 -2.574738 1.098960 0.759138 22 1 0 -2.777972 0.187415 2.257874 23 8 0 -0.605670 -1.244731 1.908213 24 1 0 -0.695983 -1.253576 2.871852 25 1 0 -1.030021 -0.069716 -0.370217 26 1 0 0.436830 0.924343 -0.386215 27 1 0 0.547923 -0.847764 -0.394202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529006 0.000000 3 C 2.567838 1.563575 0.000000 4 C 3.047525 2.575553 1.541740 0.000000 5 C 4.565222 3.932593 2.583386 1.534753 0.000000 6 H 5.150805 4.716804 3.525809 2.178547 1.096504 7 H 4.990404 4.412878 2.912187 2.203722 1.096205 8 H 5.066599 4.138463 2.830706 2.186005 1.097552 9 H 3.074086 2.636333 2.158063 1.096941 2.152090 10 H 2.882672 2.964264 2.173015 1.098627 2.159385 11 C 3.215340 2.607101 1.539399 2.543979 3.190921 12 H 4.194568 3.554360 2.187911 2.756188 2.839890 13 H 2.949871 2.900535 2.193161 2.855944 3.680907 14 H 3.639842 2.885908 2.204055 3.509191 4.128599 15 H 3.467533 2.132818 1.104609 2.137625 2.678611 16 C 2.534147 1.552682 2.562205 3.941808 5.116394 17 H 3.468716 2.165591 2.663573 4.123303 5.035644 18 H 2.744714 2.185347 2.875261 4.294819 5.431521 19 C 3.155415 2.604504 3.952820 5.165871 6.434386 20 H 4.129789 3.540090 4.720635 6.058294 7.240220 21 H 2.890775 2.908676 4.384603 5.443012 6.840809 22 H 3.573783 2.879172 4.237066 5.294162 6.517095 23 O 2.350871 1.435239 2.432801 2.924986 4.174585 24 H 3.202104 1.960035 2.615177 3.250736 4.237201 25 H 1.094455 2.171599 3.519809 4.033443 5.561813 26 H 1.094604 2.178079 2.849321 3.441940 4.858358 27 H 1.094029 2.179753 2.814891 2.692764 4.198657 6 7 8 9 10 6 H 0.000000 7 H 1.762882 0.000000 8 H 1.767990 1.770236 0.000000 9 H 2.460469 3.085572 2.534697 0.000000 10 H 2.510705 2.524780 3.081546 1.759336 0.000000 11 C 4.174511 2.956215 3.591457 3.471928 2.716809 12 H 3.816706 2.276688 3.228475 3.801531 2.961966 13 H 4.503711 3.400800 4.317981 3.770571 2.588329 14 H 5.165254 3.873123 4.338371 4.331642 3.767508 15 H 3.688877 3.060384 2.474737 2.557679 3.047865 16 C 6.029237 5.429291 5.161428 4.116700 4.352191 17 H 6.020845 5.319136 4.866516 4.338723 4.743840 18 H 6.378617 5.543059 5.604202 4.688108 4.514791 19 C 7.265543 6.860792 6.439653 5.097768 5.532922 20 H 8.136611 7.578250 7.182392 6.076787 6.446736 21 H 7.593055 7.268740 6.996115 5.341629 5.613919 22 H 7.279955 7.088423 6.405918 5.019646 5.786819 23 O 4.783365 4.934112 4.179748 2.431258 3.517276 24 H 4.917830 4.999001 3.992485 2.808089 4.052753 25 H 6.105433 6.052677 5.991981 3.867138 3.904096 26 H 5.494760 5.052934 5.466038 3.764948 3.065228 27 H 4.574247 4.719688 4.826840 2.561713 2.323747 11 12 13 14 15 11 C 0.000000 12 H 1.095675 0.000000 13 H 1.096813 1.764131 0.000000 14 H 1.095134 1.754792 1.771598 0.000000 15 H 2.142085 2.502219 3.073032 2.486025 0.000000 16 C 3.034086 4.032043 3.420415 2.710612 2.751802 17 H 3.127624 3.938639 3.810676 2.648065 2.406549 18 H 2.768030 3.793621 2.957992 2.231436 3.244558 19 C 4.540259 5.559154 4.796178 4.188680 4.097836 20 H 5.089434 6.069879 5.384592 4.520193 4.752522 21 H 4.911002 5.987608 4.928780 4.666049 4.760433 22 H 5.116936 6.075025 5.478849 4.877304 4.221552 23 O 3.827174 4.615084 4.217278 4.158275 2.590868 24 H 4.013704 4.696665 4.618200 4.218203 2.347401 25 H 4.205524 5.227254 3.944625 4.469957 4.284708 26 H 2.931512 3.920902 2.361095 3.284425 3.844542 27 H 3.601863 4.410863 3.272831 4.275073 3.760046 16 17 18 19 20 16 C 0.000000 17 H 1.102128 0.000000 18 H 1.097259 1.756162 0.000000 19 C 1.533148 2.155514 2.151816 0.000000 20 H 2.169734 2.470672 2.470888 1.096712 0.000000 21 H 2.194860 3.085241 2.527131 1.095175 1.764546 22 H 2.190408 2.530576 3.077925 1.094477 1.770232 23 O 2.446734 2.792418 3.386535 2.914812 3.928714 24 H 2.562661 2.512224 3.594909 3.051700 3.913193 25 H 2.771672 3.803037 3.063866 2.813528 3.799133 26 H 2.798981 3.749486 2.559220 3.557974 4.356852 27 H 3.497161 4.316308 3.769983 4.131619 5.154102 21 22 23 24 25 21 H 0.000000 22 H 1.765908 0.000000 23 O 3.269632 2.625300 0.000000 24 H 3.678004 2.605399 0.967902 0.000000 25 H 2.242186 3.166752 2.598457 3.467581 0.000000 26 H 3.226742 4.227201 3.325070 4.079412 1.772021 27 H 3.856285 4.377977 2.605662 3.518394 1.759500 26 27 26 H 0.000000 27 H 1.775604 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795293 -0.428067 1.602305 2 6 0 0.618431 -0.215964 0.098446 3 6 0 -0.793281 0.354395 -0.257260 4 6 0 -1.930108 -0.558010 0.244838 5 6 0 -3.270237 -0.347105 -0.472825 6 1 0 -4.014539 -1.072874 -0.124118 7 1 0 -3.690012 0.650839 -0.300888 8 1 0 -3.165198 -0.480576 -1.557155 9 1 0 -1.623537 -1.602915 0.112674 10 1 0 -2.073826 -0.408861 1.323764 11 6 0 -1.014821 1.814634 0.176756 12 1 0 -2.004685 2.171770 -0.128408 13 1 0 -0.953438 1.923709 1.266405 14 1 0 -0.286624 2.499384 -0.270643 15 1 0 -0.836589 0.333893 -1.360829 16 6 0 1.736689 0.705509 -0.459413 17 1 0 1.482683 0.960616 -1.501088 18 1 0 1.747255 1.655245 0.090011 19 6 0 3.147961 0.107128 -0.431205 20 1 0 3.865475 0.814321 -0.864597 21 1 0 3.483737 -0.111982 0.587938 22 1 0 3.207650 -0.823166 -1.004677 23 8 0 0.734308 -1.526415 -0.475316 24 1 0 0.711087 -1.429349 -1.438060 25 1 0 1.770788 -0.875517 1.816848 26 1 0 0.729336 0.520005 2.145414 27 1 0 0.036414 -1.108340 2.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6411716 0.9375294 0.8566722 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.5713387296 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.50D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010437 -0.001706 0.000395 Ang= 1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -390.918120232 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0098 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 -0.000886510 -0.001071239 -0.003731607 2 6 0.001991645 0.004954767 -0.001501871 3 6 0.001399955 0.000594207 0.002098288 4 6 0.000957888 -0.002596148 -0.000133591 5 6 0.000632527 -0.000384559 -0.000245431 6 1 -0.000148506 0.000117743 -0.000058989 7 1 -0.000588478 0.000416132 0.000068082 8 1 -0.000084062 0.000062770 -0.000029359 9 1 -0.000084380 0.001275919 0.000088381 10 1 0.000281804 0.000082926 0.000103808 11 6 -0.000367790 0.001460288 0.000418961 12 1 -0.000228371 -0.001297110 -0.000301243 13 1 -0.000158934 -0.000141392 -0.000208455 14 1 -0.000355510 -0.000514388 -0.000461696 15 1 -0.000273589 0.000618223 0.000151706 16 6 -0.001465205 -0.001491295 0.001471415 17 1 0.000128389 0.000240504 -0.000264534 18 1 0.001052906 -0.001465397 0.000008935 19 6 -0.001784670 0.000713614 0.000728749 20 1 0.000209352 -0.000193838 -0.000093678 21 1 0.000368977 -0.000061679 0.000050781 22 1 0.000919710 -0.000437198 -0.000512125 23 8 -0.002603987 -0.001495903 -0.002716386 24 1 0.000586456 0.000120315 0.003420022 25 1 0.000214913 0.000214549 0.000691415 26 1 0.000253887 0.000046192 0.000151235 27 1 0.000031582 0.000231995 0.000807186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004954767 RMS 0.001191008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003343278 RMS 0.000630787 Search for a local minimum. Step number 2 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.96D-03 DEPred=-6.11D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 5.0454D-01 7.9246D-01 Trust test= 9.74D-01 RLast= 2.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00233 Eigenvalues --- 0.00277 0.00280 0.01493 0.02952 0.03206 Eigenvalues --- 0.03301 0.04177 0.04702 0.04724 0.04731 Eigenvalues --- 0.04988 0.05218 0.05252 0.05271 0.05364 Eigenvalues --- 0.05380 0.05476 0.05484 0.05506 0.06190 Eigenvalues --- 0.06642 0.08520 0.08668 0.12318 0.12521 Eigenvalues --- 0.15624 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16221 0.16602 Eigenvalues --- 0.17432 0.17909 0.21939 0.21952 0.26718 Eigenvalues --- 0.27715 0.27910 0.28360 0.28517 0.28801 Eigenvalues --- 0.28812 0.31760 0.31870 0.31984 0.32061 Eigenvalues --- 0.32083 0.32088 0.32109 0.32165 0.32214 Eigenvalues --- 0.32271 0.32276 0.32286 0.32296 0.32319 Eigenvalues --- 0.32321 0.32323 0.32984 0.42699 0.58027 RFO step: Lambda=-6.83868852D-04 EMin= 2.29917533D-03 Quartic linear search produced a step of 0.03835. Iteration 1 RMS(Cart)= 0.06266474 RMS(Int)= 0.00132603 Iteration 2 RMS(Cart)= 0.00176263 RMS(Int)= 0.00002330 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00002326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88940 0.00209 -0.00087 0.00789 0.00702 2.89642 R2 2.06822 -0.00046 -0.00132 -0.00103 -0.00235 2.06587 R3 2.06850 0.00009 -0.00132 0.00074 -0.00058 2.06792 R4 2.06742 -0.00047 -0.00135 -0.00105 -0.00240 2.06502 R5 2.95473 0.00145 0.00026 0.00550 0.00576 2.96049 R6 2.93414 -0.00123 0.00025 -0.00467 -0.00442 2.92972 R7 2.71221 0.00223 0.00148 0.00486 0.00634 2.71855 R8 2.91347 0.00141 -0.00038 0.00535 0.00497 2.91844 R9 2.90904 -0.00090 -0.00013 -0.00323 -0.00336 2.90568 R10 2.08741 0.00011 -0.00092 0.00064 -0.00027 2.08714 R11 2.90026 -0.00035 -0.00014 -0.00123 -0.00137 2.89890 R12 2.07292 -0.00099 -0.00130 -0.00275 -0.00405 2.06886 R13 2.07610 0.00001 -0.00120 0.00041 -0.00079 2.07531 R14 2.07209 -0.00014 -0.00134 -0.00002 -0.00135 2.07074 R15 2.07153 -0.00010 -0.00122 0.00010 -0.00112 2.07040 R16 2.07407 -0.00001 -0.00122 0.00036 -0.00086 2.07322 R17 2.07052 -0.00030 -0.00123 -0.00056 -0.00178 2.06874 R18 2.07268 0.00015 -0.00117 0.00085 -0.00031 2.07236 R19 2.06950 -0.00042 -0.00127 -0.00092 -0.00219 2.06732 R20 2.08272 -0.00023 -0.00100 -0.00041 -0.00141 2.08131 R21 2.07352 -0.00091 -0.00127 -0.00250 -0.00378 2.06974 R22 2.89723 0.00024 -0.00027 0.00096 0.00068 2.89791 R23 2.07249 -0.00028 -0.00132 -0.00048 -0.00180 2.07069 R24 2.06958 -0.00013 -0.00130 0.00002 -0.00128 2.06830 R25 2.06826 -0.00021 -0.00140 -0.00022 -0.00162 2.06664 R26 1.82907 0.00334 0.00187 0.00523 0.00710 1.83617 A1 1.93116 -0.00057 -0.00074 -0.00291 -0.00366 1.92750 A2 1.94002 -0.00002 -0.00034 -0.00014 -0.00049 1.93952 A3 1.94296 -0.00083 -0.00049 -0.00552 -0.00602 1.93694 A4 1.88657 0.00038 0.00052 0.00299 0.00350 1.89007 A5 1.86792 0.00075 0.00086 0.00476 0.00560 1.87352 A6 1.89269 0.00036 0.00031 0.00130 0.00160 1.89429 A7 1.95929 0.00027 -0.00009 0.01049 0.01035 1.96964 A8 1.93093 0.00107 0.00000 0.01134 0.01130 1.94223 A9 1.83092 -0.00023 -0.00152 -0.00157 -0.00302 1.82789 A10 1.93054 -0.00052 -0.00064 -0.00121 -0.00203 1.92851 A11 1.89127 0.00048 0.00051 -0.00163 -0.00118 1.89008 A12 1.91781 -0.00109 0.00181 -0.01854 -0.01672 1.90109 A13 1.95604 0.00059 -0.00082 0.00370 0.00286 1.95890 A14 1.99524 -0.00063 0.00076 -0.00510 -0.00434 1.99091 A15 1.82959 -0.00008 -0.00087 -0.00109 -0.00197 1.82762 A16 1.94275 0.00000 0.00081 -0.00022 0.00059 1.94334 A17 1.86029 -0.00003 -0.00012 0.00310 0.00296 1.86325 A18 1.86883 0.00017 0.00013 0.00000 0.00013 1.86896 A19 1.99352 -0.00020 0.00009 -0.00158 -0.00149 1.99204 A20 1.89485 -0.00045 -0.00103 -0.00349 -0.00453 1.89032 A21 1.91341 0.00016 -0.00018 -0.00072 -0.00091 1.91250 A22 1.89505 0.00061 0.00117 0.00586 0.00703 1.90208 A23 1.90322 -0.00017 0.00017 -0.00224 -0.00207 1.90115 A24 1.85897 0.00008 -0.00022 0.00255 0.00231 1.86128 A25 1.93163 0.00003 -0.00008 0.00141 0.00133 1.93296 A26 1.96723 -0.00071 0.00029 -0.00526 -0.00498 1.96225 A27 1.94088 -0.00005 -0.00004 -0.00090 -0.00095 1.93994 A28 1.86790 0.00047 0.00017 0.00410 0.00428 1.87217 A29 1.87408 0.00012 -0.00002 0.00186 0.00184 1.87592 A30 1.87791 0.00019 -0.00033 -0.00077 -0.00112 1.87680 A31 1.93979 -0.00150 -0.00050 -0.00952 -0.01004 1.92975 A32 1.94591 -0.00009 -0.00009 -0.00177 -0.00188 1.94403 A33 1.96301 -0.00019 0.00002 0.00001 0.00003 1.96304 A34 1.87009 0.00059 -0.00004 0.00143 0.00135 1.87144 A35 1.85786 0.00115 0.00085 0.00936 0.01021 1.86807 A36 1.88228 0.00017 -0.00018 0.00129 0.00111 1.88339 A37 1.88700 0.00012 -0.00048 0.00010 -0.00038 1.88662 A38 1.91847 -0.00106 0.00028 -0.01135 -0.01106 1.90741 A39 2.00945 -0.00007 -0.00050 -0.00002 -0.00051 2.00894 A40 1.84952 -0.00005 -0.00085 -0.00029 -0.00120 1.84833 A41 1.89640 0.00000 0.00073 0.00220 0.00292 1.89932 A42 1.89626 0.00106 0.00077 0.00939 0.01015 1.90641 A43 1.92121 0.00028 -0.00037 0.00416 0.00380 1.92502 A44 1.95782 -0.00040 0.00005 -0.00402 -0.00400 1.95381 A45 1.95229 -0.00103 -0.00007 -0.00751 -0.00760 1.94469 A46 1.87147 0.00022 0.00027 0.00287 0.00315 1.87462 A47 1.88111 0.00065 0.00061 0.00661 0.00723 1.88835 A48 1.87635 0.00038 -0.00045 -0.00139 -0.00190 1.87445 A49 1.87983 -0.00094 0.00011 -0.00609 -0.00598 1.87385 D1 3.09035 0.00012 0.00058 0.01407 0.01461 3.10496 D2 -1.02696 0.00044 -0.00033 0.02866 0.02837 -0.99859 D3 1.04025 -0.00044 0.00095 0.01158 0.01253 1.05279 D4 -1.09652 0.00021 0.00050 0.01581 0.01626 -1.08026 D5 1.06936 0.00053 -0.00041 0.03039 0.03002 1.09938 D6 3.13657 -0.00035 0.00087 0.01331 0.01418 -3.13244 D7 1.01553 0.00009 0.00031 0.01358 0.01385 1.02938 D8 -3.10178 0.00040 -0.00059 0.02817 0.02761 -3.07417 D9 -1.03457 -0.00048 0.00069 0.01109 0.01178 -1.02280 D10 -1.00544 0.00018 -0.00171 -0.07067 -0.07238 -1.07782 D11 1.22600 0.00015 -0.00064 -0.07211 -0.07277 1.15323 D12 -3.01631 -0.00002 -0.00062 -0.07550 -0.07613 -3.09244 D13 3.11166 -0.00102 -0.00115 -0.09222 -0.09337 3.01829 D14 -0.94009 -0.00104 -0.00009 -0.09367 -0.09376 -1.03386 D15 1.10079 -0.00122 -0.00007 -0.09705 -0.09712 1.00366 D16 1.00837 0.00033 -0.00330 -0.06768 -0.07096 0.93741 D17 -3.04338 0.00031 -0.00223 -0.06913 -0.07135 -3.11473 D18 -1.00250 0.00013 -0.00221 -0.07251 -0.07471 -1.07721 D19 -2.98659 -0.00019 -0.00001 -0.01755 -0.01758 -3.00417 D20 -0.97520 -0.00074 -0.00115 -0.02388 -0.02504 -1.00024 D21 1.17278 -0.00023 -0.00026 -0.02045 -0.02073 1.15205 D22 -0.80433 0.00055 -0.00061 0.00331 0.00268 -0.80166 D23 1.20706 -0.00001 -0.00174 -0.00302 -0.00478 1.20228 D24 -2.92814 0.00051 -0.00086 0.00041 -0.00047 -2.92861 D25 1.28305 0.00012 0.00076 -0.01130 -0.01050 1.27254 D26 -2.98875 -0.00044 -0.00038 -0.01763 -0.01796 -3.00671 D27 -0.84076 0.00008 0.00051 -0.01420 -0.01365 -0.85441 D28 -3.05062 -0.00049 -0.00099 -0.02562 -0.02664 -3.07726 D29 1.13662 -0.00091 -0.00032 -0.03620 -0.03649 1.10013 D30 -0.97456 0.00009 -0.00088 -0.02251 -0.02340 -0.99796 D31 -2.78080 -0.00031 0.00124 0.01171 0.01295 -2.76785 D32 -0.66358 0.00000 0.00205 0.01563 0.01767 -0.64591 D33 1.36071 -0.00007 0.00108 0.01632 0.01740 1.37811 D34 1.24332 0.00005 0.00020 0.01578 0.01598 1.25930 D35 -2.92264 0.00037 0.00101 0.01969 0.02070 -2.90194 D36 -0.89835 0.00030 0.00004 0.02039 0.02043 -0.87792 D37 -0.78873 -0.00013 -0.00031 0.01408 0.01378 -0.77495 D38 1.32849 0.00019 0.00050 0.01800 0.01850 1.34699 D39 -2.93040 0.00011 -0.00047 0.01869 0.01823 -2.91217 D40 3.10666 0.00004 0.00020 0.01641 0.01660 3.12326 D41 -1.09133 -0.00027 -0.00026 0.01065 0.01040 -1.08093 D42 1.02552 -0.00026 -0.00054 0.01105 0.01051 1.03602 D43 -0.93834 0.00032 0.00041 0.01700 0.01740 -0.92094 D44 1.14686 0.00000 -0.00005 0.01124 0.01120 1.15806 D45 -3.01948 0.00002 -0.00034 0.01164 0.01131 -3.00817 D46 1.08849 0.00038 0.00076 0.02060 0.02134 1.10983 D47 -3.10950 0.00006 0.00030 0.01483 0.01514 -3.09436 D48 -0.99265 0.00008 0.00001 0.01523 0.01525 -0.97741 D49 3.06837 0.00003 -0.00001 0.02940 0.02938 3.09776 D50 -1.12369 0.00017 0.00035 0.03207 0.03241 -1.09127 D51 0.98687 -0.00011 0.00010 0.02672 0.02682 1.01369 D52 0.95126 0.00030 0.00040 0.03065 0.03105 0.98232 D53 3.04239 0.00044 0.00076 0.03332 0.03408 3.07647 D54 -1.13024 0.00016 0.00051 0.02797 0.02849 -1.10175 D55 -1.06761 -0.00004 -0.00004 0.02563 0.02559 -1.04202 D56 1.02352 0.00011 0.00031 0.02831 0.02862 1.05213 D57 3.13408 -0.00018 0.00006 0.02296 0.02303 -3.12609 D58 3.11741 0.00013 -0.00061 -0.04149 -0.04210 3.07531 D59 -1.08348 0.00033 -0.00048 -0.03769 -0.03818 -1.12166 D60 1.02657 -0.00021 -0.00108 -0.04772 -0.04879 0.97779 D61 0.99869 0.00002 -0.00021 -0.04327 -0.04347 0.95523 D62 3.08098 0.00022 -0.00008 -0.03946 -0.03954 3.04144 D63 -1.09215 -0.00031 -0.00068 -0.04950 -0.05015 -1.14230 D64 -1.00600 -0.00048 0.00002 -0.04905 -0.04905 -1.05505 D65 1.07629 -0.00029 0.00015 -0.04524 -0.04512 1.03116 D66 -3.09684 -0.00082 -0.00045 -0.05528 -0.05573 3.13061 Item Value Threshold Converged? Maximum Force 0.003343 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.203941 0.001800 NO RMS Displacement 0.062636 0.001200 NO Predicted change in Energy=-3.863894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014507 0.064068 -0.016557 2 6 0 0.011348 0.022262 1.515374 3 6 0 1.464344 0.051983 2.100375 4 6 0 2.298272 -1.169674 1.656304 5 6 0 3.495044 -1.476243 2.565699 6 1 0 4.019923 -2.376328 2.226430 7 1 0 4.226304 -0.660581 2.583461 8 1 0 3.171900 -1.652975 3.599125 9 1 0 1.639589 -2.043689 1.627817 10 1 0 2.660295 -1.015089 0.631070 11 6 0 2.217517 1.367433 1.842306 12 1 0 3.215998 1.333071 2.289845 13 1 0 2.348873 1.549025 0.768805 14 1 0 1.704405 2.233903 2.269777 15 1 0 1.328696 -0.035247 3.193001 16 6 0 -0.842315 1.164399 2.123934 17 1 0 -0.674514 1.174203 3.212413 18 1 0 -0.473859 2.127513 1.754821 19 6 0 -2.348974 1.063933 1.856468 20 1 0 -2.881636 1.868574 2.375615 21 1 0 -2.581927 1.151475 0.790637 22 1 0 -2.753166 0.108338 2.202115 23 8 0 -0.587243 -1.240486 1.857002 24 1 0 -0.644201 -1.281656 2.826118 25 1 0 -1.042812 0.004155 -0.382769 26 1 0 0.430925 0.989832 -0.393430 27 1 0 0.532037 -0.782015 -0.440303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532719 0.000000 3 C 2.582352 1.566622 0.000000 4 C 3.109587 2.582750 1.544371 0.000000 5 C 4.621423 3.935078 2.583747 1.534030 0.000000 6 H 5.221412 4.725199 3.527544 2.178334 1.095789 7 H 5.026896 4.401470 2.893016 2.199113 1.095610 8 H 5.116110 4.139750 2.840578 2.184344 1.097099 9 H 3.143667 2.632863 2.155426 1.094796 2.155071 10 H 2.956106 2.979096 2.174350 1.098209 2.156910 11 C 3.183718 2.604525 1.537622 2.545197 3.200292 12 H 4.167256 3.547930 2.178390 2.739950 2.836584 13 H 2.899560 2.890050 2.190115 2.860339 3.700646 14 H 3.590287 2.885640 2.201613 3.509040 4.130271 15 H 3.480707 2.133810 1.104465 2.142065 2.676387 16 C 2.545132 1.550343 2.560996 3.940795 5.097140 17 H 3.477680 2.162710 2.659082 4.093005 4.982803 18 H 2.758005 2.173670 2.860746 4.308812 5.421880 19 C 3.155581 2.602411 3.952838 5.160035 6.411556 20 H 4.147187 3.538113 4.718400 6.048125 7.203193 21 H 2.902699 2.919835 4.392789 5.472975 6.854584 22 H 3.524872 2.849835 4.219113 5.239109 6.456255 23 O 2.353745 1.438595 2.436948 2.893354 4.150049 24 H 3.207536 1.961631 2.598318 3.168463 4.151992 25 H 1.093212 2.171296 3.529039 4.086384 5.610453 26 H 1.094295 2.180773 2.857723 3.514522 4.922073 27 H 1.092762 2.177763 2.831924 2.768687 4.277548 6 7 8 9 10 6 H 0.000000 7 H 1.764611 0.000000 8 H 1.768240 1.768668 0.000000 9 H 2.476888 3.085018 2.527190 0.000000 10 H 2.499347 2.527823 3.078635 1.758797 0.000000 11 C 4.172764 2.949131 3.622171 3.466375 2.709161 12 H 3.796045 2.254235 3.260772 3.784951 2.928173 13 H 4.508378 3.420538 4.352113 3.761459 2.586625 14 H 5.159237 3.851805 4.362170 4.325980 3.762317 15 H 3.695622 3.026336 2.485836 2.565209 3.049056 16 C 6.015697 5.406719 5.121299 4.086295 4.387151 17 H 5.967928 5.270676 4.789298 4.268588 4.751556 18 H 6.379739 5.527354 5.566427 4.677790 4.578393 19 C 7.248111 6.836428 6.395193 5.061445 5.560280 20 H 8.103886 7.547359 7.109401 6.025486 6.486290 21 H 7.621766 7.269784 6.989926 5.360143 5.674535 22 H 7.214492 7.032045 6.337213 4.925174 5.747681 23 O 4.759474 4.902476 4.163688 2.378328 3.478537 24 H 4.828249 4.915937 3.911272 2.689297 3.976052 25 H 6.172998 6.083089 6.030369 3.928281 3.972370 26 H 5.574550 5.098102 5.517053 3.840386 3.168501 27 H 4.671043 4.775511 4.903512 2.663759 2.394085 11 12 13 14 15 11 C 0.000000 12 H 1.094731 0.000000 13 H 1.096647 1.764116 0.000000 14 H 1.093977 1.759777 1.771246 0.000000 15 H 2.140535 2.499979 3.070408 2.478415 0.000000 16 C 3.079466 4.065204 3.488265 2.766025 2.700989 17 H 3.205991 4.001557 3.905455 2.769618 2.340084 18 H 2.798014 3.812143 3.045438 2.240833 3.161502 19 C 4.576588 5.588306 4.846451 4.239049 4.064452 20 H 5.151401 6.121705 5.481074 4.601787 4.692499 21 H 4.918059 5.991372 4.946848 4.661775 4.740531 22 H 5.140280 6.094144 5.491881 4.938881 4.202865 23 O 3.829901 4.612505 4.193605 4.182513 2.628368 24 H 4.021814 4.693136 4.604756 4.264343 2.362300 25 H 4.176030 5.200610 3.900804 4.422101 4.290889 26 H 2.886695 3.882578 2.311279 3.203457 3.836570 27 H 3.559674 4.373894 3.193208 4.220751 3.793841 16 17 18 19 20 16 C 0.000000 17 H 1.101381 0.000000 18 H 1.095259 1.753179 0.000000 19 C 1.533510 2.157444 2.158146 0.000000 20 H 2.172104 2.460442 2.499965 1.095760 0.000000 21 H 2.191825 3.082814 2.515204 1.094498 1.765279 22 H 2.184658 2.545106 3.077723 1.093619 1.773425 23 O 2.433062 2.770466 3.371456 2.900697 3.898648 24 H 2.552547 2.486239 3.577587 3.057492 3.890118 25 H 2.769463 3.798683 3.066211 2.800602 3.803421 26 H 2.826436 3.775989 2.593827 3.577062 4.406003 27 H 3.500384 4.315657 3.780973 4.121033 5.158312 21 22 23 24 25 21 H 0.000000 22 H 1.763442 0.000000 23 O 3.292017 2.574811 0.000000 24 H 3.717269 2.601768 0.971660 0.000000 25 H 2.249911 3.101256 2.602546 3.479821 0.000000 26 H 3.241206 4.201467 3.327978 4.084243 1.773013 27 H 3.866571 4.309022 2.596266 3.507518 1.761114 26 27 26 H 0.000000 27 H 1.775349 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835960 -0.265432 1.644550 2 6 0 0.622017 -0.187966 0.128814 3 6 0 -0.796706 0.351917 -0.258559 4 6 0 -1.930330 -0.562190 0.255627 5 6 0 -3.257254 -0.399560 -0.496749 6 1 0 -4.007199 -1.102893 -0.117727 7 1 0 -3.675172 0.608006 -0.394194 8 1 0 -3.131505 -0.597699 -1.568455 9 1 0 -1.598442 -1.602075 0.171555 10 1 0 -2.100756 -0.371779 1.323691 11 6 0 -1.038495 1.818578 0.134788 12 1 0 -2.036738 2.141116 -0.178127 13 1 0 -0.978345 1.956374 1.221079 14 1 0 -0.320800 2.500255 -0.331061 15 1 0 -0.823881 0.303117 -1.361611 16 6 0 1.728990 0.656381 -0.553280 17 1 0 1.450013 0.797075 -1.609413 18 1 0 1.744096 1.658200 -0.110875 19 6 0 3.138173 0.054875 -0.489673 20 1 0 3.843248 0.678383 -1.050741 21 1 0 3.507727 -0.013462 0.538280 22 1 0 3.161727 -0.953082 -0.913314 23 8 0 0.726774 -1.548939 -0.325426 24 1 0 0.655261 -1.537558 -1.294384 25 1 0 1.821686 -0.680811 1.870200 26 1 0 0.767507 0.725518 2.103694 27 1 0 0.093244 -0.916788 2.111709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6205284 0.9353255 0.8596806 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.4051302381 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.50D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999369 0.035414 -0.002388 -0.001602 Ang= 4.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -390.918338960 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0098 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 0.000146640 -0.000025525 0.000286906 2 6 0.000807455 0.001054055 0.000124786 3 6 -0.000356481 -0.000181193 0.000247773 4 6 0.000286402 -0.000389968 -0.000282758 5 6 -0.000292249 0.000104691 -0.000094052 6 1 0.000135084 -0.000132214 -0.000122208 7 1 0.000190960 0.000310963 0.000067808 8 1 -0.000056876 -0.000078157 0.000297917 9 1 -0.000057405 0.000038173 -0.000178381 10 1 -0.000057552 0.000115502 -0.000492325 11 6 -0.000130047 0.000191482 -0.000190192 12 1 0.000242691 0.000119055 0.000125359 13 1 0.000138890 -0.000049192 -0.000037638 14 1 -0.000353973 0.000305133 0.000076795 15 1 0.000022219 0.000038130 0.000106207 16 6 -0.000213830 -0.000398942 -0.000082323 17 1 0.000114904 -0.000067697 0.000061405 18 1 0.000289653 0.000746283 -0.000127108 19 6 -0.000199223 0.000397027 0.000195712 20 1 -0.000026252 0.000137824 0.000032539 21 1 -0.000025674 0.000283264 -0.000415243 22 1 0.000382058 -0.000323933 0.000057273 23 8 -0.001923555 -0.001661244 0.000192160 24 1 0.000559379 -0.000048392 -0.000023072 25 1 -0.000210148 -0.000092862 0.000086458 26 1 -0.000076189 0.000140531 -0.000155277 27 1 0.000663120 -0.000532795 0.000241476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923555 RMS 0.000399125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002108282 RMS 0.000329996 Search for a local minimum. Step number 3 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.19D-04 DEPred=-3.86D-04 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 8.4853D-01 9.5043D-01 Trust test= 5.66D-01 RLast= 3.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00207 0.00230 0.00230 0.00230 0.00253 Eigenvalues --- 0.00280 0.00466 0.01367 0.02973 0.03207 Eigenvalues --- 0.03302 0.04166 0.04655 0.04713 0.04745 Eigenvalues --- 0.04977 0.05214 0.05260 0.05313 0.05397 Eigenvalues --- 0.05442 0.05471 0.05490 0.05524 0.06387 Eigenvalues --- 0.06709 0.08239 0.08628 0.12200 0.12542 Eigenvalues --- 0.14092 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16116 0.16324 0.16714 Eigenvalues --- 0.17424 0.17864 0.21931 0.22022 0.26826 Eigenvalues --- 0.27680 0.27800 0.28431 0.28679 0.28804 Eigenvalues --- 0.28890 0.31691 0.31863 0.31989 0.32064 Eigenvalues --- 0.32083 0.32108 0.32156 0.32178 0.32213 Eigenvalues --- 0.32274 0.32284 0.32295 0.32302 0.32319 Eigenvalues --- 0.32323 0.32439 0.33183 0.41734 0.57563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.07178892D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80268 0.19732 Iteration 1 RMS(Cart)= 0.05600051 RMS(Int)= 0.00089036 Iteration 2 RMS(Cart)= 0.00133251 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89642 -0.00048 -0.00138 0.00269 0.00130 2.89772 R2 2.06587 0.00017 0.00046 -0.00298 -0.00252 2.06335 R3 2.06792 0.00015 0.00012 -0.00175 -0.00163 2.06629 R4 2.06502 0.00064 0.00047 -0.00187 -0.00140 2.06362 R5 2.96049 -0.00045 -0.00114 0.00321 0.00207 2.96256 R6 2.92972 0.00030 0.00087 -0.00205 -0.00118 2.92855 R7 2.71855 0.00211 -0.00125 0.01048 0.00923 2.72778 R8 2.91844 0.00036 -0.00098 0.00422 0.00324 2.92168 R9 2.90568 0.00043 0.00066 -0.00142 -0.00075 2.90493 R10 2.08714 0.00010 0.00005 -0.00112 -0.00106 2.08607 R11 2.89890 0.00002 0.00027 -0.00114 -0.00087 2.89802 R12 2.06886 0.00001 0.00080 -0.00461 -0.00381 2.06505 R13 2.07531 0.00046 0.00016 -0.00096 -0.00080 2.07451 R14 2.07074 0.00022 0.00027 -0.00215 -0.00189 2.06885 R15 2.07040 0.00035 0.00022 -0.00151 -0.00128 2.06912 R16 2.07322 0.00031 0.00017 -0.00141 -0.00124 2.07198 R17 2.06874 0.00027 0.00035 -0.00220 -0.00184 2.06690 R18 2.07236 0.00004 0.00006 -0.00163 -0.00157 2.07080 R19 2.06732 0.00044 0.00043 -0.00214 -0.00171 2.06561 R20 2.08131 0.00008 0.00028 -0.00211 -0.00183 2.07947 R21 2.06974 0.00080 0.00075 -0.00240 -0.00165 2.06809 R22 2.89791 -0.00015 -0.00013 -0.00026 -0.00039 2.89752 R23 2.07069 0.00013 0.00036 -0.00267 -0.00232 2.06837 R24 2.06830 0.00043 0.00025 -0.00153 -0.00127 2.06703 R25 2.06664 0.00016 0.00032 -0.00259 -0.00227 2.06437 R26 1.83617 -0.00006 -0.00140 0.00752 0.00612 1.84229 A1 1.92750 -0.00011 0.00072 -0.00392 -0.00320 1.92430 A2 1.93952 0.00032 0.00010 0.00094 0.00103 1.94056 A3 1.93694 -0.00078 0.00119 -0.00940 -0.00822 1.92873 A4 1.89007 -0.00001 -0.00069 0.00393 0.00324 1.89331 A5 1.87352 0.00042 -0.00111 0.00705 0.00593 1.87945 A6 1.89429 0.00018 -0.00032 0.00199 0.00167 1.89597 A7 1.96964 -0.00051 -0.00204 0.00262 0.00059 1.97023 A8 1.94223 0.00076 -0.00223 0.01048 0.00826 1.95049 A9 1.82789 -0.00043 0.00060 -0.00596 -0.00537 1.82252 A10 1.92851 -0.00055 0.00040 -0.00548 -0.00505 1.92346 A11 1.89008 0.00068 0.00023 0.00472 0.00495 1.89504 A12 1.90109 0.00008 0.00330 -0.00687 -0.00355 1.89753 A13 1.95890 0.00010 -0.00057 0.00055 -0.00002 1.95888 A14 1.99091 -0.00040 0.00086 -0.00633 -0.00548 1.98543 A15 1.82762 0.00010 0.00039 -0.00097 -0.00058 1.82703 A16 1.94334 0.00008 -0.00012 0.00048 0.00035 1.94369 A17 1.86325 0.00021 -0.00058 0.00766 0.00708 1.87033 A18 1.86896 -0.00006 -0.00003 -0.00047 -0.00050 1.86846 A19 1.99204 -0.00029 0.00029 -0.00192 -0.00163 1.99041 A20 1.89032 0.00012 0.00089 -0.00372 -0.00282 1.88750 A21 1.91250 -0.00011 0.00018 -0.00273 -0.00256 1.90994 A22 1.90208 0.00015 -0.00139 0.00836 0.00698 1.90906 A23 1.90115 0.00025 0.00041 -0.00028 0.00013 1.90128 A24 1.86128 -0.00011 -0.00046 0.00051 0.00004 1.86132 A25 1.93296 -0.00004 -0.00026 0.00071 0.00045 1.93341 A26 1.96225 -0.00002 0.00098 -0.00346 -0.00247 1.95978 A27 1.93994 0.00006 0.00019 -0.00041 -0.00023 1.93971 A28 1.87217 0.00002 -0.00084 0.00341 0.00257 1.87475 A29 1.87592 0.00001 -0.00036 0.00147 0.00111 1.87702 A30 1.87680 -0.00003 0.00022 -0.00145 -0.00123 1.87557 A31 1.92975 0.00018 0.00198 -0.00699 -0.00501 1.92474 A32 1.94403 0.00002 0.00037 -0.00147 -0.00110 1.94293 A33 1.96304 -0.00018 -0.00001 -0.00091 -0.00092 1.96213 A34 1.87144 -0.00009 -0.00027 0.00055 0.00028 1.87172 A35 1.86807 0.00002 -0.00201 0.00884 0.00683 1.87489 A36 1.88339 0.00005 -0.00022 0.00058 0.00036 1.88375 A37 1.88662 -0.00035 0.00008 -0.00299 -0.00292 1.88370 A38 1.90741 0.00004 0.00218 -0.00694 -0.00476 1.90265 A39 2.00894 0.00043 0.00010 0.00083 0.00093 2.00987 A40 1.84833 0.00003 0.00024 -0.00288 -0.00266 1.84567 A41 1.89932 0.00009 -0.00058 0.00408 0.00350 1.90282 A42 1.90641 -0.00027 -0.00200 0.00750 0.00550 1.91191 A43 1.92502 0.00007 -0.00075 0.00274 0.00199 1.92701 A44 1.95381 -0.00003 0.00079 -0.00318 -0.00240 1.95141 A45 1.94469 -0.00060 0.00150 -0.00866 -0.00717 1.93752 A46 1.87462 -0.00003 -0.00062 0.00244 0.00182 1.87644 A47 1.88835 0.00031 -0.00143 0.00790 0.00647 1.89482 A48 1.87445 0.00032 0.00037 -0.00055 -0.00020 1.87425 A49 1.87385 -0.00034 0.00118 -0.00596 -0.00478 1.86907 D1 3.10496 0.00012 -0.00288 -0.02044 -0.02331 3.08165 D2 -0.99859 -0.00040 -0.00560 -0.01748 -0.02307 -1.02166 D3 1.05279 -0.00018 -0.00247 -0.02381 -0.02628 1.02651 D4 -1.08026 0.00024 -0.00321 -0.01748 -0.02069 -1.10095 D5 1.09938 -0.00028 -0.00592 -0.01452 -0.02045 1.07893 D6 -3.13244 -0.00006 -0.00280 -0.02085 -0.02366 3.12709 D7 1.02938 0.00016 -0.00273 -0.02070 -0.02344 1.00594 D8 -3.07417 -0.00036 -0.00545 -0.01775 -0.02320 -3.09736 D9 -1.02280 -0.00014 -0.00232 -0.02408 -0.02640 -1.04920 D10 -1.07782 0.00067 0.01428 0.05211 0.06639 -1.01143 D11 1.15323 0.00053 0.01436 0.04779 0.06215 1.21538 D12 -3.09244 0.00031 0.01502 0.04333 0.05835 -3.03409 D13 3.01829 0.00047 0.01842 0.04054 0.05896 3.07725 D14 -1.03386 0.00034 0.01850 0.03622 0.05473 -0.97913 D15 1.00366 0.00012 0.01916 0.03176 0.05092 1.05459 D16 0.93741 0.00028 0.01400 0.04924 0.06324 1.00065 D17 -3.11473 0.00015 0.01408 0.04492 0.05900 -3.05573 D18 -1.07721 -0.00007 0.01474 0.04046 0.05520 -1.02201 D19 -3.00417 0.00012 0.00347 -0.05400 -0.05053 -3.05470 D20 -1.00024 -0.00001 0.00494 -0.06262 -0.05767 -1.05791 D21 1.15205 -0.00003 0.00409 -0.05758 -0.05349 1.09857 D22 -0.80166 -0.00039 -0.00053 -0.04687 -0.04740 -0.84906 D23 1.20228 -0.00052 0.00094 -0.05549 -0.05454 1.14773 D24 -2.92861 -0.00053 0.00009 -0.05045 -0.05036 -2.97898 D25 1.27254 0.00017 0.00207 -0.04860 -0.04653 1.22601 D26 -3.00671 0.00004 0.00354 -0.05722 -0.05367 -3.06038 D27 -0.85441 0.00002 0.00269 -0.05218 -0.04949 -0.90390 D28 -3.07726 -0.00070 0.00526 -0.04007 -0.03482 -3.11207 D29 1.10013 -0.00022 0.00720 -0.04227 -0.03508 1.06505 D30 -0.99796 -0.00001 0.00462 -0.03444 -0.02981 -1.02777 D31 -2.76785 -0.00023 -0.00255 0.01153 0.00898 -2.75888 D32 -0.64591 -0.00014 -0.00349 0.01826 0.01477 -0.63114 D33 1.37811 -0.00027 -0.00343 0.01532 0.01188 1.38999 D34 1.25930 0.00015 -0.00315 0.01933 0.01618 1.27548 D35 -2.90194 0.00025 -0.00408 0.02606 0.02198 -2.87997 D36 -0.87792 0.00012 -0.00403 0.02311 0.01909 -0.85883 D37 -0.77495 0.00006 -0.00272 0.01513 0.01241 -0.76254 D38 1.34699 0.00015 -0.00365 0.02186 0.01821 1.36520 D39 -2.91217 0.00002 -0.00360 0.01892 0.01532 -2.89685 D40 3.12326 -0.00008 -0.00328 -0.01162 -0.01489 3.10836 D41 -1.08093 -0.00006 -0.00205 -0.01647 -0.01852 -1.09945 D42 1.03602 -0.00010 -0.00207 -0.01743 -0.01950 1.01652 D43 -0.92094 -0.00020 -0.00343 -0.01582 -0.01925 -0.94019 D44 1.15806 -0.00019 -0.00221 -0.02067 -0.02288 1.13518 D45 -3.00817 -0.00023 -0.00223 -0.02163 -0.02386 -3.03204 D46 1.10983 0.00006 -0.00421 -0.00664 -0.01085 1.09898 D47 -3.09436 0.00008 -0.00299 -0.01149 -0.01448 -3.10884 D48 -0.97741 0.00004 -0.00301 -0.01245 -0.01546 -0.99287 D49 3.09776 0.00013 -0.00580 0.03655 0.03075 3.12851 D50 -1.09127 0.00012 -0.00640 0.03906 0.03267 -1.05861 D51 1.01369 0.00011 -0.00529 0.03451 0.02922 1.04291 D52 0.98232 0.00006 -0.00613 0.03650 0.03038 1.01269 D53 3.07647 0.00004 -0.00672 0.03901 0.03229 3.10876 D54 -1.10175 0.00004 -0.00562 0.03446 0.02884 -1.07291 D55 -1.04202 -0.00003 -0.00505 0.03145 0.02640 -1.01562 D56 1.05213 -0.00004 -0.00565 0.03397 0.02832 1.08045 D57 -3.12609 -0.00005 -0.00454 0.02941 0.02487 -3.10122 D58 3.07531 -0.00014 0.00831 -0.05623 -0.04792 3.02739 D59 -1.12166 -0.00015 0.00753 -0.05339 -0.04586 -1.16752 D60 0.97779 -0.00018 0.00963 -0.06232 -0.05268 0.92510 D61 0.95523 -0.00005 0.00858 -0.05600 -0.04742 0.90780 D62 3.04144 -0.00006 0.00780 -0.05316 -0.04536 2.99608 D63 -1.14230 -0.00009 0.00990 -0.06209 -0.05218 -1.19449 D64 -1.05505 0.00001 0.00968 -0.05886 -0.04919 -1.10423 D65 1.03116 0.00000 0.00890 -0.05602 -0.04712 0.98404 D66 3.13061 -0.00003 0.01100 -0.06495 -0.05395 3.07667 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.203127 0.001800 NO RMS Displacement 0.056032 0.001200 NO Predicted change in Energy=-1.984669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031672 -0.004674 0.005161 2 6 0 0.003562 0.005465 1.538131 3 6 0 1.461132 0.041830 2.114244 4 6 0 2.311526 -1.155277 1.630366 5 6 0 3.511330 -1.473855 2.530816 6 1 0 4.066753 -2.335771 2.147188 7 1 0 4.212955 -0.636079 2.599556 8 1 0 3.187502 -1.716274 3.549911 9 1 0 1.661589 -2.031602 1.568726 10 1 0 2.672340 -0.959131 0.612296 11 6 0 2.187113 1.376148 1.878444 12 1 0 3.182598 1.351218 2.330869 13 1 0 2.321278 1.573164 0.808863 14 1 0 1.651562 2.224527 2.312317 15 1 0 1.333628 -0.069001 3.205142 16 6 0 -0.832885 1.171020 2.124193 17 1 0 -0.691942 1.173795 3.215537 18 1 0 -0.419823 2.120145 1.768922 19 6 0 -2.333537 1.116613 1.814194 20 1 0 -2.864274 1.904989 2.357133 21 1 0 -2.533698 1.258965 0.748303 22 1 0 -2.757786 0.151346 2.099938 23 8 0 -0.610905 -1.243583 1.920156 24 1 0 -0.633403 -1.265580 2.894545 25 1 0 -1.060970 -0.091415 -0.348708 26 1 0 0.400116 0.911852 -0.406095 27 1 0 0.526226 -0.858649 -0.384696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533408 0.000000 3 C 2.584348 1.567717 0.000000 4 C 3.075021 2.585058 1.546084 0.000000 5 C 4.592416 3.934240 2.583437 1.533568 0.000000 6 H 5.178743 4.728833 3.527512 2.177497 1.094790 7 H 5.014620 4.388302 2.875347 2.196436 1.094930 8 H 5.085067 4.141150 2.851741 2.183279 1.096443 9 H 3.069251 2.626715 2.153345 1.092777 2.158296 10 H 2.931088 2.984961 2.173660 1.097783 2.156285 11 C 3.215410 2.600476 1.537223 2.546593 3.209619 12 H 4.192719 3.541998 2.173677 2.744447 2.851155 13 H 2.944806 2.891594 2.188345 2.849448 3.696711 14 H 3.622924 2.870453 2.199923 3.510511 4.145420 15 H 3.479663 2.133904 1.103901 2.148534 2.677819 16 C 2.552351 1.549720 2.556889 3.942442 5.102246 17 H 3.482995 2.159262 2.670190 4.118029 5.014618 18 H 2.788614 2.168961 2.824293 4.267067 5.380640 19 C 3.135038 2.602478 3.955338 5.174155 6.433237 20 H 4.147556 3.536020 4.715876 6.056593 7.217692 21 H 2.899858 2.938159 4.393845 5.484778 6.869354 22 H 3.441530 2.821693 4.220363 5.256014 6.490667 23 O 2.353212 1.443480 2.446077 2.938091 4.173578 24 H 3.209439 1.964978 2.589453 3.206699 4.165872 25 H 1.091880 2.168588 3.527731 4.052439 5.577520 26 H 1.093432 2.181469 2.869635 3.474721 4.898642 27 H 1.092021 2.171896 2.815957 2.708461 4.217764 6 7 8 9 10 6 H 0.000000 7 H 1.764927 0.000000 8 H 1.767623 1.766791 0.000000 9 H 2.492379 3.085379 2.520503 0.000000 10 H 2.489061 2.535165 3.077051 1.756864 0.000000 11 C 4.169366 2.945012 3.654812 3.461915 2.700389 12 H 3.795967 2.254591 3.300848 3.786529 2.924307 13 H 4.485262 3.415520 4.368534 3.742582 2.564059 14 H 5.163016 3.850494 4.406888 4.320609 3.750698 15 H 3.705062 2.996471 2.503842 2.576279 3.050792 16 C 6.025328 5.380714 5.150986 4.097284 4.371496 17 H 6.008628 5.264323 4.849165 4.304145 4.758637 18 H 6.334639 5.454298 5.559032 4.648587 4.514554 19 C 7.279667 6.822410 6.443589 5.092400 5.550862 20 H 8.128177 7.523495 7.152640 6.049939 6.473155 21 H 7.644931 7.248149 7.030874 5.394567 5.660501 22 H 7.263768 7.032844 6.398193 4.957653 5.738685 23 O 4.808836 4.909203 4.160221 2.430783 3.545576 24 H 4.878045 4.895965 3.902812 2.758907 4.028710 25 H 6.128636 6.066565 5.990736 3.853985 3.951463 26 H 5.523635 5.095858 5.506955 3.762334 3.114594 27 H 4.596484 4.748397 4.826909 2.545727 2.368522 11 12 13 14 15 11 C 0.000000 12 H 1.093755 0.000000 13 H 1.095818 1.762848 0.000000 14 H 1.093073 1.762692 1.770075 0.000000 15 H 2.139397 2.489994 3.068275 2.481630 0.000000 16 C 3.036916 4.024835 3.441011 2.705133 2.720273 17 H 3.180837 3.978213 3.876992 2.722472 2.376465 18 H 2.713235 3.726187 2.955425 2.144017 3.151139 19 C 4.528549 5.545244 4.783976 4.166127 4.097379 20 H 5.101502 6.072233 5.421918 4.527349 4.715733 21 H 4.855616 5.932037 4.865509 4.571088 4.770300 22 H 5.099140 6.064750 5.430040 4.877042 4.243783 23 O 3.833227 4.614363 4.215060 4.159366 2.609988 24 H 3.995810 4.661247 4.597681 4.211994 2.323248 25 H 4.202855 5.221991 3.943399 4.449997 4.285376 26 H 2.937354 3.927623 2.367344 3.267874 3.856754 27 H 3.588128 4.394783 3.249694 4.248086 3.763293 16 17 18 19 20 16 C 0.000000 17 H 1.100410 0.000000 18 H 1.094384 1.749948 0.000000 19 C 1.533302 2.159135 2.161348 0.000000 20 H 2.172443 2.447555 2.523415 1.094533 0.000000 21 H 2.189423 3.080026 2.500352 1.093825 1.764926 22 H 2.178432 2.560796 3.074380 1.092419 1.775600 23 O 2.433354 2.743774 3.372543 2.923903 3.896425 24 H 2.563251 2.461100 3.574322 3.119689 3.913835 25 H 2.785858 3.800102 3.128326 2.785121 3.815640 26 H 2.826628 3.791758 2.619728 3.527672 4.390672 27 H 3.501609 4.310039 3.795562 4.112786 5.162442 21 22 23 24 25 21 H 0.000000 22 H 1.761805 0.000000 23 O 3.366470 2.566563 0.000000 24 H 3.819791 2.674338 0.974897 0.000000 25 H 2.279448 2.988977 2.584142 3.475653 0.000000 26 H 3.171811 4.102551 3.328590 4.087003 1.773306 27 H 3.889872 4.240074 2.598765 3.501963 1.763273 26 27 26 H 0.000000 27 H 1.775115 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820054 -0.417058 1.607708 2 6 0 0.618513 -0.211578 0.101554 3 6 0 -0.797759 0.360425 -0.251609 4 6 0 -1.939672 -0.548927 0.257790 5 6 0 -3.269892 -0.354087 -0.480033 6 1 0 -4.034914 -1.031338 -0.086793 7 1 0 -3.653812 0.666578 -0.381431 8 1 0 -3.162318 -0.563116 -1.550978 9 1 0 -1.617809 -1.588330 0.156759 10 1 0 -2.097450 -0.371348 1.329565 11 6 0 -1.004184 1.818616 0.188983 12 1 0 -1.994727 2.169638 -0.114181 13 1 0 -0.943822 1.917963 1.278619 14 1 0 -0.267922 2.495591 -0.251960 15 1 0 -0.837911 0.346736 -1.354695 16 6 0 1.725358 0.684928 -0.509023 17 1 0 1.471985 0.864276 -1.564740 18 1 0 1.696257 1.666365 -0.025690 19 6 0 3.146052 0.114183 -0.426002 20 1 0 3.845501 0.749483 -0.978422 21 1 0 3.500532 0.055180 0.607107 22 1 0 3.188020 -0.894385 -0.843624 23 8 0 0.732721 -1.536227 -0.460490 24 1 0 0.637108 -1.446762 -1.426553 25 1 0 1.793818 -0.871965 1.800177 26 1 0 0.768805 0.533036 2.146492 27 1 0 0.056073 -1.086805 2.008061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6303391 0.9367304 0.8572466 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3780738740 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.53D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999588 -0.028619 0.000620 0.002135 Ang= -3.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -390.918421957 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0098 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 0.000701758 0.000258620 0.002176582 2 6 -0.000315906 -0.000309718 0.001174388 3 6 -0.001451027 -0.000500134 -0.001314887 4 6 -0.000069723 0.001899627 0.000613283 5 6 -0.001126654 -0.000026360 -0.000023115 6 1 0.000556158 -0.000595895 -0.000207839 7 1 0.000605790 0.000511760 -0.000123643 8 1 -0.000186267 -0.000226765 0.000623769 9 1 -0.000534294 -0.001690639 0.000235657 10 1 0.000076525 0.000229463 -0.000587565 11 6 0.000197397 -0.000944683 -0.000282921 12 1 0.000872325 0.000683456 0.000337019 13 1 -0.000035993 0.000147674 -0.000769972 14 1 0.000479549 0.000530260 0.000586356 15 1 0.000166344 -0.000278458 0.000364700 16 6 -0.000209841 -0.000672421 -0.001378209 17 1 0.000084496 -0.000324247 0.000727838 18 1 -0.000666601 0.001374031 -0.000403414 19 6 0.001227883 -0.000045884 -0.000214424 20 1 -0.000556771 0.000466613 0.000340818 21 1 -0.000160544 0.000552684 -0.000900947 22 1 -0.000376407 -0.000812519 0.000754337 23 8 0.000642345 -0.000131223 0.002702839 24 1 0.000396400 -0.000124962 -0.003007752 25 1 -0.000791167 -0.000135723 -0.000428004 26 1 0.000226144 0.000749978 -0.000410817 27 1 0.000248078 -0.000584534 -0.000584079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007752 RMS 0.000825995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003019235 RMS 0.000563657 Search for a local minimum. Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.30D-05 DEPred=-1.98D-04 R= 4.18D-01 Trust test= 4.18D-01 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00166 0.00230 0.00230 0.00238 0.00256 Eigenvalues --- 0.00280 0.00604 0.01245 0.03001 0.03199 Eigenvalues --- 0.03333 0.04091 0.04699 0.04731 0.04869 Eigenvalues --- 0.05057 0.05257 0.05311 0.05407 0.05440 Eigenvalues --- 0.05464 0.05481 0.05497 0.05568 0.06410 Eigenvalues --- 0.07023 0.08443 0.08781 0.12341 0.12936 Eigenvalues --- 0.14597 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16067 0.16195 0.16290 0.17133 Eigenvalues --- 0.17745 0.19446 0.21916 0.22013 0.26898 Eigenvalues --- 0.27778 0.27915 0.28444 0.28769 0.28796 Eigenvalues --- 0.29616 0.31732 0.31910 0.31994 0.32059 Eigenvalues --- 0.32084 0.32134 0.32143 0.32177 0.32222 Eigenvalues --- 0.32244 0.32279 0.32295 0.32301 0.32322 Eigenvalues --- 0.32323 0.32467 0.33274 0.40961 0.59006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.87311498D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54207 0.43400 0.02393 Iteration 1 RMS(Cart)= 0.02522537 RMS(Int)= 0.00015098 Iteration 2 RMS(Cart)= 0.00024361 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89772 -0.00076 -0.00076 -0.00089 -0.00166 2.89606 R2 2.06335 0.00089 0.00121 0.00087 0.00208 2.06543 R3 2.06629 0.00088 0.00076 0.00118 0.00194 2.06822 R4 2.06362 0.00079 0.00070 0.00148 0.00217 2.06580 R5 2.96256 -0.00063 -0.00109 -0.00079 -0.00187 2.96068 R6 2.92855 0.00037 0.00064 0.00035 0.00099 2.92954 R7 2.72778 -0.00030 -0.00438 0.00385 -0.00053 2.72725 R8 2.92168 -0.00060 -0.00160 0.00061 -0.00099 2.92069 R9 2.90493 0.00108 0.00043 0.00192 0.00234 2.90727 R10 2.08607 0.00037 0.00049 0.00049 0.00099 2.08706 R11 2.89802 0.00010 0.00043 -0.00011 0.00032 2.89835 R12 2.06505 0.00166 0.00184 0.00142 0.00326 2.06831 R13 2.07451 0.00061 0.00039 0.00128 0.00167 2.07618 R14 2.06885 0.00083 0.00090 0.00106 0.00196 2.07081 R15 2.06912 0.00076 0.00061 0.00124 0.00186 2.07098 R16 2.07198 0.00069 0.00059 0.00113 0.00171 2.07369 R17 2.06690 0.00092 0.00089 0.00121 0.00210 2.06900 R18 2.07080 0.00077 0.00072 0.00091 0.00164 2.07243 R19 2.06561 0.00041 0.00083 0.00063 0.00146 2.06707 R20 2.07947 0.00073 0.00087 0.00075 0.00162 2.08109 R21 2.06809 0.00107 0.00085 0.00190 0.00275 2.07083 R22 2.89752 -0.00014 0.00016 -0.00042 -0.00025 2.89727 R23 2.06837 0.00078 0.00110 0.00075 0.00186 2.07023 R24 2.06703 0.00098 0.00061 0.00166 0.00227 2.06930 R25 2.06437 0.00105 0.00108 0.00122 0.00230 2.06667 R26 1.84229 -0.00302 -0.00297 -0.00068 -0.00365 1.83864 A1 1.92430 0.00010 0.00155 -0.00102 0.00053 1.92483 A2 1.94056 0.00002 -0.00046 0.00108 0.00062 1.94118 A3 1.92873 0.00044 0.00391 -0.00272 0.00119 1.92992 A4 1.89331 -0.00013 -0.00157 0.00059 -0.00098 1.89233 A5 1.87945 -0.00029 -0.00285 0.00161 -0.00123 1.87822 A6 1.89597 -0.00016 -0.00081 0.00056 -0.00024 1.89573 A7 1.97023 -0.00046 -0.00052 -0.00320 -0.00372 1.96651 A8 1.95049 -0.00092 -0.00405 0.00207 -0.00198 1.94851 A9 1.82252 0.00054 0.00253 -0.00266 -0.00014 1.82238 A10 1.92346 0.00155 0.00236 0.00334 0.00571 1.92917 A11 1.89504 -0.00097 -0.00224 -0.00091 -0.00316 1.89188 A12 1.89753 0.00018 0.00203 0.00107 0.00310 1.90063 A13 1.95888 -0.00088 -0.00006 -0.00269 -0.00275 1.95613 A14 1.98543 0.00126 0.00261 0.00105 0.00366 1.98909 A15 1.82703 0.00002 0.00031 0.00154 0.00185 1.82888 A16 1.94369 -0.00034 -0.00018 -0.00148 -0.00165 1.94204 A17 1.87033 -0.00001 -0.00331 0.00078 -0.00253 1.86780 A18 1.86846 -0.00007 0.00023 0.00125 0.00147 1.86993 A19 1.99041 -0.00007 0.00078 -0.00123 -0.00045 1.98996 A20 1.88750 0.00043 0.00140 0.00066 0.00206 1.88956 A21 1.90994 -0.00015 0.00119 -0.00130 -0.00010 1.90984 A22 1.90906 -0.00054 -0.00336 -0.00017 -0.00353 1.90553 A23 1.90128 0.00027 -0.00001 0.00164 0.00163 1.90291 A24 1.86132 0.00006 -0.00007 0.00049 0.00042 1.86174 A25 1.93341 0.00017 -0.00024 0.00050 0.00026 1.93367 A26 1.95978 -0.00003 0.00125 -0.00117 0.00008 1.95986 A27 1.93971 0.00002 0.00013 0.00027 0.00039 1.94010 A28 1.87475 -0.00016 -0.00128 0.00014 -0.00114 1.87360 A29 1.87702 -0.00010 -0.00055 0.00021 -0.00034 1.87669 A30 1.87557 0.00007 0.00059 0.00008 0.00068 1.87624 A31 1.92474 0.00080 0.00253 0.00069 0.00323 1.92797 A32 1.94293 -0.00025 0.00055 -0.00078 -0.00023 1.94269 A33 1.96213 0.00051 0.00042 0.00076 0.00117 1.96330 A34 1.87172 -0.00022 -0.00016 -0.00036 -0.00052 1.87120 A35 1.87489 -0.00085 -0.00337 -0.00077 -0.00414 1.87076 A36 1.88375 -0.00005 -0.00019 0.00041 0.00022 1.88397 A37 1.88370 -0.00026 0.00135 -0.00307 -0.00172 1.88198 A38 1.90265 0.00095 0.00245 0.00306 0.00551 1.90816 A39 2.00987 -0.00018 -0.00041 0.00033 -0.00008 2.00979 A40 1.84567 0.00011 0.00124 0.00022 0.00147 1.84715 A41 1.90282 0.00017 -0.00167 0.00054 -0.00113 1.90168 A42 1.91191 -0.00075 -0.00276 -0.00112 -0.00388 1.90803 A43 1.92701 0.00022 -0.00100 0.00107 0.00007 1.92707 A44 1.95141 -0.00002 0.00119 -0.00073 0.00048 1.95189 A45 1.93752 -0.00019 0.00346 -0.00392 -0.00045 1.93707 A46 1.87644 -0.00019 -0.00091 -0.00038 -0.00129 1.87515 A47 1.89482 -0.00017 -0.00314 0.00163 -0.00152 1.89330 A48 1.87425 0.00035 0.00013 0.00254 0.00269 1.87694 A49 1.86907 0.00006 0.00233 -0.00216 0.00017 1.86924 D1 3.08165 -0.00068 0.01033 -0.02381 -0.01349 3.06816 D2 -1.02166 0.00031 0.00989 -0.02020 -0.01032 -1.03198 D3 1.02651 0.00039 0.01173 -0.01945 -0.00772 1.01879 D4 -1.10095 -0.00076 0.00909 -0.02305 -0.01396 -1.11491 D5 1.07893 0.00022 0.00865 -0.01944 -0.01080 1.06813 D6 3.12709 0.00030 0.01049 -0.01869 -0.00819 3.11890 D7 1.00594 -0.00066 0.01040 -0.02345 -0.01305 0.99289 D8 -3.09736 0.00033 0.00996 -0.01984 -0.00988 -3.10725 D9 -1.04920 0.00041 0.01181 -0.01909 -0.00728 -1.05648 D10 -1.01143 -0.00040 -0.02867 -0.00224 -0.03092 -1.04234 D11 1.21538 -0.00055 -0.02672 -0.00575 -0.03247 1.18290 D12 -3.03409 0.00003 -0.02490 -0.00274 -0.02764 -3.06173 D13 3.07725 -0.00005 -0.02477 -0.00518 -0.02995 3.04730 D14 -0.97913 -0.00021 -0.02282 -0.00869 -0.03151 -1.01064 D15 1.05459 0.00037 -0.02100 -0.00568 -0.02668 1.02791 D16 1.00065 -0.00060 -0.02726 -0.00790 -0.03516 0.96549 D17 -3.05573 -0.00075 -0.02531 -0.01141 -0.03672 -3.09245 D18 -1.02201 -0.00018 -0.02349 -0.00840 -0.03189 -1.05390 D19 -3.05470 0.00000 0.02356 -0.01888 0.00468 -3.05002 D20 -1.05791 0.00048 0.02701 -0.01867 0.00833 -1.04958 D21 1.09857 0.00010 0.02499 -0.01749 0.00750 1.10607 D22 -0.84906 -0.00010 0.02164 -0.01896 0.00268 -0.84638 D23 1.14773 0.00038 0.02509 -0.01875 0.00633 1.15406 D24 -2.97898 0.00000 0.02307 -0.01757 0.00551 -2.97347 D25 1.22601 -0.00026 0.02156 -0.01744 0.00412 1.23013 D26 -3.06038 0.00022 0.02501 -0.01724 0.00777 -3.05261 D27 -0.90390 -0.00016 0.02299 -0.01605 0.00694 -0.89696 D28 -3.11207 -0.00023 0.01658 -0.02691 -0.01032 -3.12240 D29 1.06505 0.00049 0.01694 -0.02128 -0.00435 1.06070 D30 -1.02777 -0.00092 0.01421 -0.02541 -0.01120 -1.03897 D31 -2.75888 0.00059 -0.00442 0.00941 0.00499 -2.75389 D32 -0.63114 0.00017 -0.00719 0.00886 0.00167 -0.62947 D33 1.38999 0.00039 -0.00586 0.00911 0.00325 1.39325 D34 1.27548 -0.00011 -0.00779 0.01146 0.00366 1.27915 D35 -2.87997 -0.00053 -0.01056 0.01091 0.00035 -2.87962 D36 -0.85883 -0.00031 -0.00923 0.01116 0.00193 -0.85690 D37 -0.76254 0.00016 -0.00601 0.01030 0.00429 -0.75825 D38 1.36520 -0.00026 -0.00878 0.00975 0.00097 1.36617 D39 -2.89685 -0.00004 -0.00745 0.01000 0.00255 -2.89430 D40 3.10836 0.00040 0.00642 0.01509 0.02152 3.12989 D41 -1.09945 0.00049 0.00823 0.01459 0.02283 -1.07662 D42 1.01652 0.00060 0.00868 0.01509 0.02377 1.04029 D43 -0.94019 -0.00004 0.00840 0.01098 0.01938 -0.92081 D44 1.13518 0.00005 0.01021 0.01048 0.02069 1.15587 D45 -3.03204 0.00016 0.01066 0.01098 0.02163 -3.01040 D46 1.09898 -0.00027 0.00446 0.01185 0.01631 1.11529 D47 -3.10884 -0.00018 0.00627 0.01135 0.01762 -3.09122 D48 -0.99287 -0.00007 0.00672 0.01185 0.01857 -0.97430 D49 3.12851 0.00007 -0.01479 0.01347 -0.00131 3.12720 D50 -1.05861 -0.00003 -0.01574 0.01321 -0.00253 -1.06113 D51 1.04291 0.00006 -0.01402 0.01270 -0.00132 1.04159 D52 1.01269 -0.00004 -0.01465 0.01358 -0.00108 1.01162 D53 3.10876 -0.00014 -0.01560 0.01331 -0.00229 3.10647 D54 -1.07291 -0.00005 -0.01389 0.01280 -0.00109 -1.07400 D55 -1.01562 0.00003 -0.01270 0.01217 -0.00053 -1.01615 D56 1.08045 -0.00007 -0.01365 0.01190 -0.00175 1.07871 D57 -3.10122 0.00002 -0.01194 0.01140 -0.00054 -3.10176 D58 3.02739 -0.00032 0.02295 -0.02835 -0.00540 3.02199 D59 -1.16752 -0.00042 0.02191 -0.02859 -0.00667 -1.17419 D60 0.92510 -0.00012 0.02529 -0.02853 -0.00324 0.92186 D61 0.90780 0.00002 0.02276 -0.02499 -0.00223 0.90557 D62 2.99608 -0.00009 0.02172 -0.02523 -0.00351 2.99257 D63 -1.19449 0.00021 0.02510 -0.02517 -0.00008 -1.19456 D64 -1.10423 0.00021 0.02370 -0.02494 -0.00124 -1.10547 D65 0.98404 0.00010 0.02266 -0.02518 -0.00252 0.98152 D66 3.07667 0.00040 0.02604 -0.02512 0.00091 3.07758 Item Value Threshold Converged? Maximum Force 0.003019 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.087274 0.001800 NO RMS Displacement 0.025244 0.001200 NO Predicted change in Energy=-1.198429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024983 0.022998 0.002758 2 6 0 0.006842 0.014799 1.534935 3 6 0 1.464185 0.051217 2.108921 4 6 0 2.302691 -1.160450 1.642524 5 6 0 3.497688 -1.478907 2.549675 6 1 0 4.045053 -2.353053 2.179414 7 1 0 4.209537 -0.647610 2.606624 8 1 0 3.169789 -1.703237 3.572581 9 1 0 1.645300 -2.034183 1.593867 10 1 0 2.665878 -0.982034 0.621090 11 6 0 2.204595 1.374862 1.850813 12 1 0 3.209301 1.342381 2.284685 13 1 0 2.320872 1.563575 0.776763 14 1 0 1.690392 2.234492 2.290277 15 1 0 1.339041 -0.043892 3.202101 16 6 0 -0.841138 1.167795 2.130574 17 1 0 -0.698779 1.161724 3.222584 18 1 0 -0.443434 2.127774 1.782535 19 6 0 -2.341662 1.099018 1.823483 20 1 0 -2.881008 1.875220 2.377353 21 1 0 -2.546984 1.252831 0.758934 22 1 0 -2.754069 0.124975 2.101333 23 8 0 -0.595130 -1.245022 1.900046 24 1 0 -0.610900 -1.283494 2.872121 25 1 0 -1.052627 -0.078201 -0.355444 26 1 0 0.390677 0.953126 -0.397149 27 1 0 0.549191 -0.816518 -0.397947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532530 0.000000 3 C 2.579601 1.566727 0.000000 4 C 3.083415 2.581416 1.545560 0.000000 5 C 4.599100 3.930249 2.582766 1.533739 0.000000 6 H 5.191209 4.725381 3.527941 2.178619 1.095825 7 H 5.016074 4.387476 2.876287 2.197398 1.095914 8 H 5.092160 4.136167 2.851227 2.184399 1.097351 9 H 3.090868 2.624184 2.155685 1.094504 2.157138 10 H 2.938223 2.983162 2.173779 1.098665 2.158294 11 C 3.195914 2.603780 1.538461 2.545744 3.210062 12 H 4.172356 3.546877 2.177941 2.738334 2.848342 13 H 2.911271 2.885874 2.189929 2.858354 3.712791 14 H 3.614687 2.886506 2.202441 3.510004 4.137987 15 H 3.478626 2.134863 1.104423 2.146533 2.672954 16 C 2.550347 1.550244 2.561587 3.942408 5.099617 17 H 3.481089 2.159050 2.674300 4.110706 5.003606 18 H 2.787973 2.174561 2.838595 4.286399 5.397137 19 C 3.136855 2.602741 3.957755 5.167974 6.424255 20 H 4.150459 3.537021 4.720142 6.051942 7.208858 21 H 2.905990 2.942266 4.399524 5.488534 6.870750 22 H 3.444173 2.820563 4.218905 5.237714 6.469769 23 O 2.352157 1.443199 2.442262 2.910470 4.150648 24 H 3.206784 1.963475 2.582616 3.164816 4.125852 25 H 1.092978 2.169022 3.524796 4.052320 5.577370 26 H 1.094457 2.181912 2.871628 3.504750 4.924640 27 H 1.093172 2.172846 2.806165 2.712300 4.221477 6 7 8 9 10 6 H 0.000000 7 H 1.765813 0.000000 8 H 1.768972 1.768756 0.000000 9 H 2.490655 3.086029 2.519703 0.000000 10 H 2.492026 2.537138 3.079831 1.759231 0.000000 11 C 4.170445 2.946428 3.656607 3.464162 2.698139 12 H 3.790223 2.250373 3.306966 3.784774 2.909598 13 H 4.503355 3.435810 4.382844 3.750723 2.573595 14 H 5.157740 3.840922 4.397571 4.325345 3.752838 15 H 3.701434 2.993128 2.498463 2.577105 3.049955 16 C 6.022759 5.388102 5.139041 4.089388 4.381720 17 H 5.995482 5.267320 4.826625 4.285003 4.762812 18 H 6.354670 5.480147 5.562039 4.660503 4.548371 19 C 7.268673 6.825117 6.425579 5.075976 5.554456 20 H 8.117130 7.529480 7.130643 6.031977 6.481999 21 H 7.646902 7.257838 7.023990 5.392292 5.673407 22 H 7.237043 7.024530 6.371736 4.926858 5.726466 23 O 4.778816 4.892952 4.145111 2.395004 3.512700 24 H 4.827184 4.869441 3.867872 2.699612 3.986890 25 H 6.130807 6.065348 5.991570 3.860633 3.949406 26 H 5.560932 5.115536 5.526164 3.802925 3.155661 27 H 4.607036 4.738577 4.839307 2.579047 2.355036 11 12 13 14 15 11 C 0.000000 12 H 1.094867 0.000000 13 H 1.096684 1.764104 0.000000 14 H 1.093845 1.761527 1.771541 0.000000 15 H 2.141968 2.502254 3.070865 2.479094 0.000000 16 C 3.065556 4.057128 3.462334 2.751725 2.714690 17 H 3.218193 4.023105 3.906638 2.779958 2.367834 18 H 2.753833 3.769810 2.995210 2.195997 3.147779 19 C 4.554700 5.575403 4.801110 4.214814 4.093215 20 H 5.137214 6.114276 5.451474 4.586323 4.708717 21 H 4.876945 5.955732 4.877797 4.611292 4.769879 22 H 5.119895 6.089127 5.438666 4.923311 4.241905 23 O 3.834668 4.616957 4.201554 4.181257 2.622800 24 H 4.004615 4.672711 4.592561 4.243903 2.334046 25 H 4.193859 5.210793 3.918906 4.457863 4.286885 26 H 2.919160 3.910038 2.340165 3.248602 3.853316 27 H 3.549567 4.351269 3.191181 4.223451 3.765788 16 17 18 19 20 16 C 0.000000 17 H 1.101268 0.000000 18 H 1.095837 1.752767 0.000000 19 C 1.533168 2.158815 2.159464 0.000000 20 H 2.173113 2.446553 2.521777 1.095517 0.000000 21 H 2.190556 3.081191 2.497640 1.095026 1.765849 22 H 2.178906 2.560522 3.074389 1.093636 1.776417 23 O 2.436258 2.748141 3.378250 2.924168 3.897304 24 H 2.571326 2.471768 3.584967 3.125946 3.921181 25 H 2.788820 3.803276 3.131836 2.791985 3.824528 26 H 2.820077 3.785881 2.612769 3.523942 4.387715 27 H 3.501989 4.310350 3.795873 4.118380 5.168560 21 22 23 24 25 21 H 0.000000 22 H 1.765497 0.000000 23 O 3.369146 2.564845 0.000000 24 H 3.827130 2.677886 0.972965 0.000000 25 H 2.290543 2.995319 2.580311 3.473475 0.000000 26 H 3.171151 4.100935 3.328780 4.085799 1.774402 27 H 3.899599 4.247862 2.602663 3.501032 1.764295 26 27 26 H 0.000000 27 H 1.776729 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826248 -0.337283 1.622258 2 6 0 0.619671 -0.199103 0.110014 3 6 0 -0.797058 0.359931 -0.257400 4 6 0 -1.933285 -0.549396 0.263053 5 6 0 -3.260875 -0.380320 -0.486130 6 1 0 -4.022889 -1.058056 -0.085081 7 1 0 -3.655863 0.638888 -0.407218 8 1 0 -3.145160 -0.607671 -1.553416 9 1 0 -1.604366 -1.590111 0.181424 10 1 0 -2.097517 -0.353664 1.331594 11 6 0 -1.018580 1.824095 0.159752 12 1 0 -2.018851 2.158656 -0.133950 13 1 0 -0.942355 1.944564 1.247131 14 1 0 -0.300305 2.505072 -0.305917 15 1 0 -0.835904 0.326398 -1.360630 16 6 0 1.730489 0.663338 -0.542315 17 1 0 1.471196 0.800529 -1.603794 18 1 0 1.718432 1.665701 -0.099618 19 6 0 3.146499 0.083406 -0.446393 20 1 0 3.847447 0.687781 -1.032533 21 1 0 3.510921 0.067265 0.586088 22 1 0 3.175591 -0.943189 -0.822285 23 8 0 0.720806 -1.548688 -0.391203 24 1 0 0.612287 -1.504039 -1.357065 25 1 0 1.794749 -0.798468 1.831818 26 1 0 0.793314 0.638227 2.117366 27 1 0 0.054169 -0.976389 2.058679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6253655 0.9368871 0.8583051 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3562615808 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.53D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.016958 -0.000414 -0.000327 Ang= 1.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -390.918527341 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000377948 0.000042686 0.000777996 2 6 0.000073667 -0.000151572 0.000128803 3 6 -0.000765876 -0.000165226 -0.000410060 4 6 0.000103138 0.000524967 0.000098930 5 6 -0.000350140 0.000055570 -0.000032680 6 1 0.000161265 -0.000103269 -0.000005549 7 1 0.000221153 0.000048171 0.000006310 8 1 -0.000026188 -0.000033731 0.000082214 9 1 0.000031876 -0.000412235 -0.000009308 10 1 0.000055550 -0.000004250 -0.000026397 11 6 -0.000060653 -0.000467029 -0.000201260 12 1 0.000171286 0.000294323 0.000111556 13 1 0.000001508 0.000006909 -0.000078498 14 1 0.000006013 0.000246069 0.000202861 15 1 0.000160961 -0.000035874 0.000128496 16 6 0.000295218 -0.000347356 -0.000336893 17 1 0.000020333 -0.000096528 0.000201671 18 1 -0.000060918 0.000337609 -0.000094500 19 6 0.000303535 -0.000197777 -0.000276574 20 1 -0.000162102 0.000084874 0.000059326 21 1 -0.000029678 0.000191288 -0.000167591 22 1 -0.000103674 -0.000127624 0.000257375 23 8 -0.000292141 0.000447258 0.001357275 24 1 0.000250852 -0.000117937 -0.001139027 25 1 -0.000203080 -0.000064358 -0.000146353 26 1 -0.000100030 0.000079751 -0.000169763 27 1 -0.000079823 -0.000034710 -0.000318360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357275 RMS 0.000303032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001148742 RMS 0.000164931 Search for a local minimum. Step number 5 out of a maximum of 151 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 5 DE= -1.05D-04 DEPred=-1.20D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.4270D+00 3.6626D-01 Trust test= 8.79D-01 RLast= 1.22D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00149 0.00230 0.00231 0.00243 0.00266 Eigenvalues --- 0.00280 0.00686 0.01162 0.03052 0.03206 Eigenvalues --- 0.03333 0.04186 0.04698 0.04733 0.04845 Eigenvalues --- 0.05151 0.05252 0.05307 0.05387 0.05431 Eigenvalues --- 0.05465 0.05469 0.05499 0.05561 0.06336 Eigenvalues --- 0.07246 0.08441 0.08767 0.12314 0.12651 Eigenvalues --- 0.15155 0.15815 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.16045 0.16114 0.16425 0.16932 Eigenvalues --- 0.17693 0.19827 0.21901 0.22090 0.26810 Eigenvalues --- 0.27751 0.27906 0.28481 0.28752 0.28769 Eigenvalues --- 0.28903 0.31067 0.31880 0.32002 0.32071 Eigenvalues --- 0.32084 0.32130 0.32143 0.32154 0.32184 Eigenvalues --- 0.32233 0.32272 0.32280 0.32295 0.32319 Eigenvalues --- 0.32323 0.32435 0.32870 0.41444 0.57698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.36359930D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10493 -0.06981 -0.07059 0.03546 Iteration 1 RMS(Cart)= 0.01410719 RMS(Int)= 0.00008803 Iteration 2 RMS(Cart)= 0.00011057 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89606 -0.00013 -0.00038 0.00006 -0.00032 2.89575 R2 2.06543 0.00024 0.00021 0.00094 0.00115 2.06658 R3 2.06822 0.00010 0.00017 0.00066 0.00083 2.06905 R4 2.06580 0.00010 0.00026 0.00045 0.00071 2.06651 R5 2.96068 -0.00033 -0.00033 -0.00103 -0.00136 2.95933 R6 2.92954 -0.00038 0.00022 -0.00198 -0.00176 2.92778 R7 2.72725 -0.00022 0.00004 0.00018 0.00023 2.72748 R8 2.92069 0.00004 -0.00017 0.00066 0.00049 2.92118 R9 2.90727 0.00010 0.00034 0.00042 0.00076 2.90803 R10 2.08706 0.00011 0.00008 0.00056 0.00064 2.08770 R11 2.89835 0.00003 0.00005 -0.00001 0.00005 2.89839 R12 2.06831 0.00031 0.00035 0.00120 0.00155 2.06987 R13 2.07618 0.00004 0.00017 0.00038 0.00055 2.07673 R14 2.07081 0.00017 0.00019 0.00081 0.00099 2.07180 R15 2.07098 0.00017 0.00019 0.00081 0.00100 2.07197 R16 2.07369 0.00009 0.00017 0.00055 0.00072 2.07441 R17 2.06900 0.00020 0.00022 0.00088 0.00109 2.07009 R18 2.07243 0.00007 0.00013 0.00050 0.00063 2.07306 R19 2.06707 0.00027 0.00017 0.00097 0.00114 2.06821 R20 2.08109 0.00021 0.00016 0.00086 0.00101 2.08211 R21 2.07083 0.00030 0.00036 0.00113 0.00149 2.07232 R22 2.89727 0.00001 -0.00006 0.00009 0.00003 2.89729 R23 2.07023 0.00017 0.00018 0.00073 0.00091 2.07114 R24 2.06930 0.00020 0.00024 0.00097 0.00121 2.07051 R25 2.06667 0.00021 0.00022 0.00097 0.00119 2.06786 R26 1.83864 -0.00115 -0.00042 -0.00199 -0.00241 1.83622 A1 1.92483 -0.00002 0.00007 -0.00116 -0.00109 1.92374 A2 1.94118 0.00012 0.00012 0.00105 0.00116 1.94234 A3 1.92992 0.00043 0.00005 0.00291 0.00296 1.93288 A4 1.89233 -0.00013 -0.00011 -0.00152 -0.00163 1.89070 A5 1.87822 -0.00023 -0.00012 -0.00132 -0.00143 1.87679 A6 1.89573 -0.00019 -0.00002 -0.00011 -0.00014 1.89559 A7 1.96651 0.00016 -0.00074 0.00208 0.00135 1.96786 A8 1.94851 -0.00024 -0.00032 -0.00128 -0.00160 1.94691 A9 1.82238 0.00012 -0.00010 0.00115 0.00104 1.82342 A10 1.92917 0.00004 0.00049 0.00040 0.00090 1.93007 A11 1.89188 -0.00006 -0.00012 -0.00012 -0.00023 1.89165 A12 1.90063 -0.00002 0.00079 -0.00234 -0.00155 1.89908 A13 1.95613 0.00034 -0.00039 0.00300 0.00261 1.95874 A14 1.98909 -0.00014 0.00035 -0.00021 0.00014 1.98923 A15 1.82888 -0.00001 0.00024 0.00032 0.00057 1.82945 A16 1.94204 -0.00014 -0.00018 -0.00071 -0.00090 1.94114 A17 1.86780 -0.00010 -0.00012 -0.00155 -0.00167 1.86613 A18 1.86993 0.00004 0.00013 -0.00112 -0.00099 1.86894 A19 1.98996 -0.00005 -0.00005 -0.00055 -0.00061 1.98936 A20 1.88956 0.00022 0.00028 0.00199 0.00226 1.89182 A21 1.90984 0.00000 -0.00007 0.00033 0.00026 1.91010 A22 1.90553 -0.00020 -0.00037 -0.00213 -0.00251 1.90302 A23 1.90291 0.00005 0.00025 0.00022 0.00047 1.90338 A24 1.86174 -0.00002 -0.00004 0.00020 0.00016 1.86191 A25 1.93367 0.00008 0.00000 0.00058 0.00057 1.93425 A26 1.95986 0.00015 0.00010 0.00057 0.00066 1.96053 A27 1.94010 -0.00004 0.00007 -0.00028 -0.00021 1.93989 A28 1.87360 -0.00014 -0.00018 -0.00076 -0.00094 1.87266 A29 1.87669 -0.00004 -0.00006 -0.00032 -0.00038 1.87631 A30 1.87624 -0.00002 0.00007 0.00015 0.00022 1.87646 A31 1.92797 0.00034 0.00052 0.00168 0.00220 1.93017 A32 1.94269 -0.00004 0.00000 -0.00025 -0.00025 1.94245 A33 1.96330 0.00003 0.00009 0.00007 0.00016 1.96346 A34 1.87120 -0.00009 -0.00009 0.00009 0.00000 1.87120 A35 1.87076 -0.00026 -0.00056 -0.00196 -0.00252 1.86824 A36 1.88397 0.00001 0.00000 0.00029 0.00028 1.88425 A37 1.88198 -0.00001 -0.00027 -0.00072 -0.00099 1.88099 A38 1.90816 0.00022 0.00080 0.00145 0.00225 1.91041 A39 2.00979 -0.00022 0.00004 -0.00146 -0.00142 2.00837 A40 1.84715 0.00000 0.00010 0.00091 0.00102 1.84816 A41 1.90168 0.00012 -0.00010 0.00074 0.00064 1.90233 A42 1.90803 -0.00009 -0.00057 -0.00072 -0.00129 1.90674 A43 1.92707 0.00009 -0.00006 0.00052 0.00046 1.92754 A44 1.95189 -0.00003 0.00011 -0.00031 -0.00020 1.95169 A45 1.93707 -0.00002 -0.00003 -0.00097 -0.00100 1.93607 A46 1.87515 -0.00008 -0.00018 -0.00088 -0.00107 1.87408 A47 1.89330 -0.00010 -0.00019 -0.00062 -0.00080 1.89250 A48 1.87694 0.00013 0.00034 0.00228 0.00263 1.87957 A49 1.86924 0.00010 0.00006 -0.00006 0.00000 1.86924 D1 3.06816 0.00004 -0.00275 -0.00619 -0.00894 3.05922 D2 -1.03198 0.00003 -0.00290 -0.00505 -0.00796 -1.03994 D3 1.01879 -0.00004 -0.00218 -0.00780 -0.00998 1.00881 D4 -1.11491 -0.00006 -0.00277 -0.00819 -0.01095 -1.12586 D5 1.06813 -0.00007 -0.00292 -0.00705 -0.00997 1.05816 D6 3.11890 -0.00014 -0.00219 -0.00979 -0.01199 3.10691 D7 0.99289 0.00007 -0.00268 -0.00566 -0.00834 0.98456 D8 -3.10725 0.00005 -0.00283 -0.00452 -0.00735 -3.11460 D9 -1.05648 -0.00002 -0.00211 -0.00727 -0.00937 -1.06586 D10 -1.04234 -0.00006 0.00165 -0.00094 0.00072 -1.04162 D11 1.18290 -0.00008 0.00136 0.00051 0.00187 1.18477 D12 -3.06173 -0.00010 0.00185 -0.00075 0.00110 -3.06063 D13 3.04730 0.00011 0.00224 -0.00114 0.00110 3.04840 D14 -1.01064 0.00009 0.00194 0.00031 0.00225 -1.00839 D15 1.02791 0.00006 0.00243 -0.00095 0.00148 1.02939 D16 0.96549 0.00014 0.00105 0.00156 0.00261 0.96810 D17 -3.09245 0.00012 0.00075 0.00300 0.00375 -3.08869 D18 -1.05390 0.00010 0.00124 0.00175 0.00299 -1.05091 D19 -3.05002 -0.00008 -0.00066 -0.01674 -0.01740 -3.06742 D20 -1.04958 0.00003 -0.00026 -0.01531 -0.01557 -1.06515 D21 1.10607 -0.00008 -0.00036 -0.01618 -0.01653 1.08954 D22 -0.84638 -0.00002 -0.00148 -0.01467 -0.01614 -0.86252 D23 1.15406 0.00009 -0.00108 -0.01324 -0.01432 1.13975 D24 -2.97347 -0.00003 -0.00117 -0.01411 -0.01528 -2.98875 D25 1.23013 -0.00008 -0.00083 -0.01602 -0.01685 1.21328 D26 -3.05261 0.00003 -0.00043 -0.01459 -0.01502 -3.06764 D27 -0.89696 -0.00008 -0.00053 -0.01546 -0.01599 -0.91295 D28 -3.12240 -0.00001 -0.00136 -0.01672 -0.01808 -3.14047 D29 1.06070 -0.00023 -0.00039 -0.01969 -0.02009 1.04062 D30 -1.03897 -0.00024 -0.00139 -0.01873 -0.02013 -1.05910 D31 -2.75389 0.00004 0.00038 0.02169 0.02207 -2.73182 D32 -0.62947 -0.00009 0.00007 0.02004 0.02010 -0.60936 D33 1.39325 0.00001 0.00014 0.02155 0.02169 1.41494 D34 1.27915 0.00007 0.00039 0.02009 0.02048 1.29962 D35 -2.87962 -0.00006 0.00007 0.01843 0.01851 -2.86111 D36 -0.85690 0.00004 0.00015 0.01995 0.02010 -0.83681 D37 -0.75825 0.00014 0.00040 0.02273 0.02313 -0.73513 D38 1.36617 0.00001 0.00009 0.02107 0.02116 1.38733 D39 -2.89430 0.00012 0.00016 0.02258 0.02274 -2.87156 D40 3.12989 -0.00015 0.00115 0.00421 0.00535 3.13524 D41 -1.07662 -0.00007 0.00138 0.00526 0.00663 -1.06999 D42 1.04029 -0.00007 0.00144 0.00550 0.00693 1.04723 D43 -0.92081 0.00008 0.00074 0.00755 0.00829 -0.91252 D44 1.15587 0.00016 0.00097 0.00860 0.00956 1.16543 D45 -3.01040 0.00016 0.00103 0.00884 0.00987 -3.00054 D46 1.11529 -0.00009 0.00057 0.00464 0.00522 1.12051 D47 -3.09122 -0.00001 0.00080 0.00569 0.00649 -3.08473 D48 -0.97430 0.00000 0.00086 0.00593 0.00679 -0.96751 D49 3.12720 0.00003 -0.00010 0.00276 0.00266 3.12986 D50 -1.06113 0.00001 -0.00027 0.00257 0.00231 -1.05883 D51 1.04159 0.00005 -0.00006 0.00296 0.00290 1.04448 D52 1.01162 -0.00008 -0.00015 0.00214 0.00199 1.01361 D53 3.10647 -0.00009 -0.00031 0.00196 0.00164 3.10811 D54 -1.07400 -0.00005 -0.00011 0.00234 0.00223 -1.07177 D55 -1.01615 0.00003 -0.00004 0.00296 0.00293 -1.01322 D56 1.07871 0.00001 -0.00020 0.00278 0.00258 1.08128 D57 -3.10176 0.00005 0.00000 0.00316 0.00316 -3.09860 D58 3.02199 -0.00004 -0.00076 -0.00715 -0.00791 3.01408 D59 -1.17419 -0.00010 -0.00096 -0.00812 -0.00907 -1.18327 D60 0.92186 0.00003 -0.00046 -0.00609 -0.00655 0.91531 D61 0.90557 0.00002 -0.00036 -0.00578 -0.00614 0.89943 D62 2.99257 -0.00003 -0.00056 -0.00674 -0.00730 2.98527 D63 -1.19456 0.00010 -0.00006 -0.00471 -0.00478 -1.19934 D64 -1.10547 0.00001 -0.00012 -0.00688 -0.00699 -1.11247 D65 0.98152 -0.00004 -0.00032 -0.00784 -0.00816 0.97337 D66 3.07758 0.00009 0.00018 -0.00581 -0.00563 3.07195 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.052939 0.001800 NO RMS Displacement 0.014105 0.001200 NO Predicted change in Energy=-1.982719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034445 0.018810 0.006931 2 6 0 0.007588 0.013900 1.538709 3 6 0 1.467227 0.053901 2.104607 4 6 0 2.308870 -1.155620 1.637425 5 6 0 3.490636 -1.485500 2.557773 6 1 0 4.043301 -2.356147 2.185590 7 1 0 4.203090 -0.655629 2.634638 8 1 0 3.147697 -1.721608 3.573479 9 1 0 1.651762 -2.029546 1.572605 10 1 0 2.685994 -0.968564 0.622294 11 6 0 2.203508 1.379456 1.842136 12 1 0 3.213442 1.349541 2.265387 13 1 0 2.307643 1.571232 0.767043 14 1 0 1.693249 2.237776 2.290175 15 1 0 1.348701 -0.040315 3.198944 16 6 0 -0.839573 1.165939 2.134947 17 1 0 -0.704423 1.151728 3.228338 18 1 0 -0.438125 2.128244 1.795243 19 6 0 -2.337973 1.102629 1.816461 20 1 0 -2.881214 1.872139 2.376778 21 1 0 -2.535681 1.271960 0.752165 22 1 0 -2.752689 0.124967 2.080292 23 8 0 -0.590982 -1.245285 1.911989 24 1 0 -0.584667 -1.288004 2.882717 25 1 0 -1.064254 -0.094076 -0.343332 26 1 0 0.366735 0.953305 -0.398738 27 1 0 0.544897 -0.815045 -0.399145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532363 0.000000 3 C 2.580019 1.566010 0.000000 4 C 3.086896 2.583297 1.545821 0.000000 5 C 4.603905 3.926616 2.582498 1.533764 0.000000 6 H 5.197595 4.724676 3.528604 2.179449 1.096351 7 H 5.031542 4.387660 2.875641 2.198293 1.096442 8 H 5.086782 4.124628 2.852016 2.184554 1.097731 9 H 3.080648 2.623000 2.158201 1.095326 2.155922 10 H 2.958778 2.996483 2.174415 1.098956 2.158878 11 C 3.198089 2.603628 1.538863 2.545510 3.221305 12 H 4.173756 3.548168 2.180321 2.736497 2.863526 13 H 2.910870 2.882881 2.190359 2.862393 3.734943 14 H 3.622422 2.889944 2.203369 3.510016 4.143065 15 H 3.479300 2.134924 1.104761 2.145733 2.662244 16 C 2.548056 1.549314 2.561030 3.943331 5.095058 17 H 3.479919 2.157882 2.680309 4.115191 5.000314 18 H 2.794768 2.175987 2.833544 4.284233 5.392194 19 C 3.123348 2.600795 3.957576 5.169613 6.420330 20 H 4.141870 3.535617 4.721123 6.054002 7.204649 21 H 2.895158 2.944416 4.397277 5.490584 6.868792 22 H 3.420371 2.815097 4.220584 5.239791 6.465346 23 O 2.353065 1.443320 2.441559 2.914201 4.139365 24 H 3.206345 1.962671 2.572242 3.152909 4.093005 25 H 1.093588 2.168544 3.524585 4.053177 5.576693 26 H 1.094895 2.182927 2.878671 3.516449 4.944440 27 H 1.093550 2.175116 2.806160 2.715734 4.227322 6 7 8 9 10 6 H 0.000000 7 H 1.766051 0.000000 8 H 1.769458 1.769630 0.000000 9 H 2.490357 3.086233 2.517170 0.000000 10 H 2.492301 2.539496 3.080542 1.760231 0.000000 11 C 4.178221 2.961073 3.675002 3.463866 2.689611 12 H 3.798309 2.266375 3.338770 3.786426 2.889907 13 H 4.522067 3.469804 4.407332 3.747628 2.571899 14 H 5.161183 3.845744 4.408969 4.327432 3.748064 15 H 3.694703 2.973985 2.490664 2.587250 3.047806 16 C 6.020807 5.384816 5.128900 4.090734 4.390199 17 H 5.994447 5.263335 4.818091 4.291102 4.773052 18 H 6.351796 5.476806 5.553521 4.658799 4.552597 19 C 7.267741 6.822491 6.415295 5.078186 5.563822 20 H 8.115655 7.526185 7.120033 6.034709 6.491657 21 H 7.648586 7.257433 7.015842 5.395159 5.683547 22 H 7.235502 7.021359 6.360345 4.929387 5.735925 23 O 4.773411 4.883957 4.118877 2.400031 3.532486 24 H 4.800521 4.835706 3.820432 2.695903 3.988581 25 H 6.131846 6.076887 5.977525 3.846246 3.970079 26 H 5.581071 5.148558 5.537817 3.799327 3.180416 27 H 4.614616 4.755168 4.835097 2.566702 2.377225 11 12 13 14 15 11 C 0.000000 12 H 1.095446 0.000000 13 H 1.097018 1.764838 0.000000 14 H 1.094448 1.760841 1.772482 0.000000 15 H 2.141815 2.506090 3.070960 2.476746 0.000000 16 C 3.064583 4.059267 3.455487 2.754654 2.715820 17 H 3.229470 4.039315 3.912352 2.794366 2.374267 18 H 2.746108 3.763157 2.984409 2.190824 3.140982 19 C 4.549983 5.575008 4.785668 4.214703 4.099896 20 H 5.136436 6.118034 5.441141 4.589869 4.714405 21 H 4.864104 5.945441 4.852584 4.602405 4.774643 22 H 5.118042 6.093320 5.424321 4.926903 4.254421 23 O 3.834491 4.618620 4.200678 4.182398 2.621178 24 H 3.996508 4.665123 4.584404 4.239237 2.322636 25 H 4.198314 5.214224 3.921208 4.469532 4.286369 26 H 2.928627 3.918967 2.346913 3.261864 3.859384 27 H 3.548263 4.348136 3.187725 4.227396 3.767300 16 17 18 19 20 16 C 0.000000 17 H 1.101804 0.000000 18 H 1.096627 1.754497 0.000000 19 C 1.533182 2.159698 2.159111 0.000000 20 H 2.173821 2.445929 2.524372 1.095998 0.000000 21 H 2.190916 3.082109 2.494189 1.095667 1.766062 22 H 2.178674 2.562741 3.074342 1.094266 1.776804 23 O 2.434237 2.737026 3.379008 2.928106 3.896091 24 H 2.577979 2.466999 3.588151 3.150574 3.939113 25 H 2.789263 3.799781 3.147101 2.778339 3.816587 26 H 2.814241 3.787140 2.615690 3.499264 4.370002 27 H 3.501811 4.311337 3.800608 4.110635 5.163811 21 22 23 24 25 21 H 0.000000 22 H 1.768221 0.000000 23 O 3.385789 2.564935 0.000000 24 H 3.859938 2.709371 0.971688 0.000000 25 H 2.287195 2.961881 2.575994 3.473163 0.000000 26 H 3.138493 4.069710 3.330237 4.086145 1.774207 27 H 3.895005 4.231466 2.610875 3.502888 1.764166 26 27 26 H 0.000000 27 H 1.777303 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835053 -0.330803 1.619402 2 6 0 0.618364 -0.199543 0.108127 3 6 0 -0.798056 0.361656 -0.254085 4 6 0 -1.937030 -0.538344 0.277237 5 6 0 -3.258297 -0.388170 -0.487050 6 1 0 -4.024322 -1.056305 -0.076213 7 1 0 -3.655074 0.632711 -0.436518 8 1 0 -3.133311 -0.641880 -1.547721 9 1 0 -1.608159 -1.581597 0.220608 10 1 0 -2.110494 -0.319561 1.340133 11 6 0 -1.011980 1.829928 0.153974 12 1 0 -2.014958 2.166535 -0.130161 13 1 0 -0.921711 1.958895 1.239638 14 1 0 -0.298445 2.506404 -0.326716 15 1 0 -0.844363 0.321347 -1.357138 16 6 0 1.728418 0.654823 -0.553851 17 1 0 1.471832 0.772902 -1.618835 18 1 0 1.714658 1.665229 -0.127846 19 6 0 3.144883 0.078698 -0.442707 20 1 0 3.846600 0.669710 -1.042298 21 1 0 3.508640 0.088460 0.590768 22 1 0 3.174604 -0.956562 -0.795938 23 8 0 0.713056 -1.551364 -0.388648 24 1 0 0.581458 -1.512127 -1.350584 25 1 0 1.800362 -0.802539 1.823313 26 1 0 0.819787 0.648077 2.109661 27 1 0 0.060306 -0.958261 2.068752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6222093 0.9375868 0.8587055 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3378826082 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.53D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003475 -0.000705 0.000701 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -390.918541100 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 0.000147963 -0.000099116 0.000123479 2 6 0.000141656 -0.000293808 -0.000029299 3 6 -0.000229315 0.000011772 0.000137293 4 6 -0.000170245 -0.000020732 -0.000216229 5 6 0.000073442 0.000050346 0.000042079 6 1 -0.000057148 0.000140113 0.000062109 7 1 -0.000055607 -0.000058656 0.000028258 8 1 0.000058982 0.000057451 -0.000151666 9 1 0.000153943 0.000097316 -0.000011438 10 1 -0.000062538 -0.000056466 0.000095713 11 6 0.000037723 -0.000043106 -0.000099777 12 1 -0.000093691 -0.000057785 -0.000052770 13 1 -0.000030451 -0.000029362 0.000152008 14 1 0.000058832 -0.000076579 -0.000057246 15 1 0.000000678 0.000054642 -0.000047000 16 6 0.000148416 0.000332704 -0.000029719 17 1 -0.000030223 0.000022553 -0.000136463 18 1 -0.000107042 -0.000173856 0.000099807 19 6 -0.000146183 -0.000152111 -0.000107429 20 1 0.000030552 -0.000091889 -0.000059942 21 1 0.000011801 -0.000016478 0.000269600 22 1 0.000031543 0.000203857 -0.000000141 23 8 -0.000075692 0.000359579 -0.000068485 24 1 0.000120108 -0.000078333 0.000025038 25 1 0.000170308 -0.000054934 0.000007020 26 1 -0.000092413 -0.000134174 0.000053547 27 1 -0.000035397 0.000107053 -0.000028348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359579 RMS 0.000117682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346120 RMS 0.000088600 Search for a local minimum. Step number 6 out of a maximum of 151 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 5 6 DE= -1.38D-05 DEPred=-1.98D-05 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-02 DXNew= 1.4270D+00 2.9116D-01 Trust test= 6.94D-01 RLast= 9.71D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00127 0.00230 0.00231 0.00262 0.00279 Eigenvalues --- 0.00308 0.00670 0.00983 0.03108 0.03222 Eigenvalues --- 0.03364 0.04157 0.04711 0.04734 0.04810 Eigenvalues --- 0.05129 0.05250 0.05307 0.05341 0.05424 Eigenvalues --- 0.05462 0.05466 0.05503 0.05558 0.06368 Eigenvalues --- 0.07378 0.08360 0.08754 0.12239 0.12615 Eigenvalues --- 0.15091 0.15556 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16015 0.16041 0.16322 0.16625 0.17245 Eigenvalues --- 0.17712 0.19744 0.21828 0.22363 0.26464 Eigenvalues --- 0.27895 0.28190 0.28506 0.28764 0.28824 Eigenvalues --- 0.29336 0.31776 0.31970 0.32004 0.32079 Eigenvalues --- 0.32085 0.32118 0.32140 0.32178 0.32210 Eigenvalues --- 0.32239 0.32276 0.32294 0.32314 0.32318 Eigenvalues --- 0.32448 0.32501 0.35040 0.43253 0.57719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66445378D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87696 0.29942 -0.08258 -0.11559 0.02179 Iteration 1 RMS(Cart)= 0.00516052 RMS(Int)= 0.00002147 Iteration 2 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89575 -0.00015 -0.00028 -0.00018 -0.00047 2.89528 R2 2.06658 -0.00016 0.00004 -0.00027 -0.00023 2.06635 R3 2.06905 -0.00016 0.00010 -0.00034 -0.00024 2.06881 R4 2.06651 -0.00010 0.00022 -0.00040 -0.00018 2.06633 R5 2.95933 -0.00035 -0.00009 -0.00121 -0.00130 2.95803 R6 2.92778 0.00015 0.00038 -0.00054 -0.00016 2.92761 R7 2.72748 -0.00028 0.00061 -0.00055 0.00005 2.72753 R8 2.92118 -0.00012 -0.00004 -0.00006 -0.00010 2.92108 R9 2.90803 -0.00020 0.00032 -0.00067 -0.00035 2.90768 R10 2.08770 -0.00005 0.00000 -0.00002 -0.00002 2.08768 R11 2.89839 -0.00005 0.00000 -0.00019 -0.00019 2.89821 R12 2.06987 -0.00017 0.00011 -0.00024 -0.00012 2.06974 R13 2.07673 -0.00012 0.00017 -0.00040 -0.00024 2.07649 R14 2.07180 -0.00015 0.00008 -0.00030 -0.00023 2.07157 R15 2.07197 -0.00009 0.00011 -0.00015 -0.00004 2.07194 R16 2.07441 -0.00017 0.00012 -0.00043 -0.00032 2.07409 R17 2.07009 -0.00010 0.00010 -0.00015 -0.00004 2.07005 R18 2.07306 -0.00017 0.00007 -0.00040 -0.00032 2.07274 R19 2.06821 -0.00011 0.00000 -0.00013 -0.00012 2.06808 R20 2.08211 -0.00014 0.00002 -0.00018 -0.00016 2.08195 R21 2.07232 -0.00022 0.00023 -0.00051 -0.00028 2.07204 R22 2.89729 0.00005 -0.00010 0.00021 0.00011 2.89740 R23 2.07114 -0.00011 0.00004 -0.00020 -0.00016 2.07098 R24 2.07051 -0.00026 0.00016 -0.00056 -0.00040 2.07011 R25 2.06786 -0.00020 0.00008 -0.00037 -0.00029 2.06758 R26 1.83622 0.00002 0.00007 -0.00041 -0.00034 1.83589 A1 1.92374 0.00006 0.00001 -0.00021 -0.00020 1.92354 A2 1.94234 -0.00003 0.00007 0.00006 0.00013 1.94247 A3 1.93288 0.00009 -0.00079 0.00186 0.00107 1.93395 A4 1.89070 -0.00002 0.00026 -0.00068 -0.00042 1.89028 A5 1.87679 -0.00007 0.00039 -0.00080 -0.00041 1.87638 A6 1.89559 -0.00004 0.00010 -0.00032 -0.00022 1.89537 A7 1.96786 -0.00015 -0.00099 0.00053 -0.00046 1.96740 A8 1.94691 0.00015 0.00038 0.00035 0.00073 1.94764 A9 1.82342 0.00000 -0.00059 0.00057 -0.00002 1.82340 A10 1.93007 -0.00001 0.00047 -0.00014 0.00033 1.93040 A11 1.89165 0.00006 -0.00004 0.00000 -0.00004 1.89161 A12 1.89908 -0.00004 0.00077 -0.00137 -0.00061 1.89848 A13 1.95874 0.00002 -0.00087 0.00117 0.00030 1.95904 A14 1.98923 0.00011 0.00021 -0.00005 0.00015 1.98938 A15 1.82945 -0.00001 0.00024 0.00077 0.00102 1.83046 A16 1.94114 -0.00019 -0.00016 -0.00155 -0.00171 1.93943 A17 1.86613 0.00009 0.00036 0.00022 0.00058 1.86671 A18 1.86894 0.00000 0.00033 -0.00047 -0.00014 1.86880 A19 1.98936 -0.00024 -0.00012 -0.00105 -0.00117 1.98818 A20 1.89182 0.00013 -0.00008 0.00155 0.00147 1.89329 A21 1.91010 0.00006 -0.00027 0.00015 -0.00012 1.90998 A22 1.90302 0.00006 0.00019 -0.00018 0.00001 1.90303 A23 1.90338 0.00006 0.00029 -0.00036 -0.00008 1.90331 A24 1.86191 -0.00006 0.00001 -0.00005 -0.00004 1.86186 A25 1.93425 0.00002 -0.00001 0.00039 0.00038 1.93463 A26 1.96053 0.00003 -0.00019 0.00039 0.00020 1.96073 A27 1.93989 -0.00002 0.00010 -0.00033 -0.00023 1.93966 A28 1.87266 -0.00002 0.00006 -0.00019 -0.00012 1.87254 A29 1.87631 0.00000 0.00005 -0.00010 -0.00005 1.87626 A30 1.87646 -0.00002 0.00000 -0.00020 -0.00020 1.87627 A31 1.93017 -0.00010 0.00005 -0.00027 -0.00022 1.92995 A32 1.94245 0.00001 -0.00007 -0.00006 -0.00013 1.94231 A33 1.96346 0.00003 0.00010 0.00025 0.00035 1.96381 A34 1.87120 0.00003 -0.00009 0.00015 0.00005 1.87126 A35 1.86824 0.00004 0.00000 -0.00027 -0.00027 1.86797 A36 1.88425 -0.00001 0.00001 0.00020 0.00021 1.88447 A37 1.88099 -0.00002 -0.00045 -0.00040 -0.00084 1.88014 A38 1.91041 0.00000 0.00049 0.00063 0.00112 1.91152 A39 2.00837 0.00009 0.00026 -0.00034 -0.00009 2.00829 A40 1.84816 0.00000 -0.00009 0.00003 -0.00006 1.84810 A41 1.90233 -0.00007 -0.00001 -0.00041 -0.00042 1.90190 A42 1.90674 -0.00001 -0.00023 0.00050 0.00027 1.90701 A43 1.92754 0.00000 0.00006 0.00008 0.00014 1.92767 A44 1.95169 0.00003 -0.00003 0.00009 0.00006 1.95175 A45 1.93607 0.00005 -0.00046 0.00007 -0.00039 1.93567 A46 1.87408 -0.00003 0.00000 -0.00053 -0.00052 1.87356 A47 1.89250 -0.00005 0.00028 -0.00060 -0.00032 1.89218 A48 1.87957 -0.00001 0.00017 0.00087 0.00105 1.88062 A49 1.86924 0.00004 -0.00029 0.00026 -0.00003 1.86921 D1 3.05922 -0.00002 -0.00378 -0.00935 -0.01314 3.04608 D2 -1.03994 -0.00004 -0.00362 -0.00885 -0.01247 -1.05241 D3 1.00881 -0.00002 -0.00287 -0.00997 -0.01284 0.99597 D4 -1.12586 -0.00002 -0.00341 -0.01031 -0.01372 -1.13958 D5 1.05816 -0.00004 -0.00325 -0.00980 -0.01305 1.04511 D6 3.10691 -0.00002 -0.00250 -0.01092 -0.01342 3.09349 D7 0.98456 -0.00003 -0.00378 -0.00940 -0.01318 0.97138 D8 -3.11460 -0.00005 -0.00362 -0.00890 -0.01251 -3.12712 D9 -1.06586 -0.00003 -0.00286 -0.01002 -0.01288 -1.07874 D10 -1.04162 0.00015 0.00226 0.00289 0.00515 -1.03647 D11 1.18477 0.00000 0.00146 0.00170 0.00316 1.18793 D12 -3.06063 0.00004 0.00212 0.00160 0.00372 -3.05691 D13 3.04840 0.00008 0.00215 0.00212 0.00427 3.05268 D14 -1.00839 -0.00007 0.00134 0.00094 0.00229 -1.00610 D15 1.02939 -0.00003 0.00201 0.00084 0.00284 1.03224 D16 0.96810 0.00010 0.00096 0.00388 0.00484 0.97294 D17 -3.08869 -0.00005 0.00015 0.00270 0.00285 -3.08584 D18 -1.05091 -0.00001 0.00081 0.00260 0.00341 -1.04750 D19 -3.06742 0.00006 -0.00139 0.00423 0.00284 -3.06458 D20 -1.06515 0.00006 -0.00148 0.00437 0.00289 -1.06226 D21 1.08954 0.00011 -0.00121 0.00528 0.00408 1.09361 D22 -0.86252 -0.00004 -0.00205 0.00509 0.00304 -0.85948 D23 1.13975 -0.00004 -0.00213 0.00523 0.00310 1.14284 D24 -2.98875 0.00001 -0.00186 0.00614 0.00428 -2.98447 D25 1.21328 0.00001 -0.00134 0.00415 0.00282 1.21610 D26 -3.06764 0.00000 -0.00142 0.00429 0.00287 -3.06477 D27 -0.91295 0.00005 -0.00115 0.00521 0.00405 -0.90889 D28 -3.14047 -0.00018 -0.00228 -0.01042 -0.01270 3.13001 D29 1.04062 -0.00003 -0.00079 -0.01135 -0.01214 1.02848 D30 -1.05910 -0.00003 -0.00178 -0.01038 -0.01216 -1.07126 D31 -2.73182 -0.00006 -0.00128 -0.00151 -0.00278 -2.73460 D32 -0.60936 -0.00005 -0.00118 -0.00130 -0.00248 -0.61184 D33 1.41494 -0.00001 -0.00136 -0.00042 -0.00178 1.41316 D34 1.29962 -0.00006 -0.00070 -0.00110 -0.00180 1.29782 D35 -2.86111 -0.00005 -0.00061 -0.00089 -0.00150 -2.86261 D36 -0.83681 -0.00002 -0.00079 -0.00001 -0.00080 -0.83760 D37 -0.73513 -0.00001 -0.00122 0.00016 -0.00106 -0.73619 D38 1.38733 0.00000 -0.00113 0.00037 -0.00076 1.38657 D39 -2.87156 0.00004 -0.00131 0.00125 -0.00006 -2.87162 D40 3.13524 0.00005 0.00138 0.00643 0.00781 -3.14013 D41 -1.06999 0.00003 0.00125 0.00640 0.00765 -1.06234 D42 1.04723 0.00005 0.00128 0.00680 0.00808 1.05530 D43 -0.91252 0.00000 0.00021 0.00665 0.00687 -0.90565 D44 1.16543 -0.00002 0.00008 0.00662 0.00671 1.17214 D45 -3.00054 0.00000 0.00012 0.00702 0.00713 -2.99340 D46 1.12051 0.00000 0.00075 0.00581 0.00657 1.12707 D47 -3.08473 -0.00002 0.00062 0.00578 0.00640 -3.07832 D48 -0.96751 0.00000 0.00066 0.00618 0.00683 -0.96068 D49 3.12986 0.00003 0.00169 0.00343 0.00511 3.13497 D50 -1.05883 0.00005 0.00163 0.00373 0.00536 -1.05347 D51 1.04448 0.00003 0.00157 0.00352 0.00508 1.04956 D52 1.01361 -0.00001 0.00174 0.00227 0.00401 1.01762 D53 3.10811 0.00000 0.00168 0.00257 0.00425 3.11236 D54 -1.07177 -0.00001 0.00162 0.00235 0.00397 -1.06779 D55 -1.01322 -0.00001 0.00146 0.00263 0.00409 -1.00913 D56 1.08128 0.00001 0.00141 0.00293 0.00434 1.08562 D57 -3.09860 -0.00001 0.00135 0.00272 0.00406 -3.09454 D58 3.01408 -0.00002 -0.00356 -0.00180 -0.00536 3.00873 D59 -1.18327 -0.00004 -0.00353 -0.00235 -0.00588 -1.18915 D60 0.91531 0.00000 -0.00364 -0.00114 -0.00478 0.91053 D61 0.89943 -0.00001 -0.00314 -0.00074 -0.00388 0.89555 D62 2.98527 -0.00003 -0.00311 -0.00129 -0.00441 2.98086 D63 -1.19934 0.00002 -0.00323 -0.00008 -0.00330 -1.20265 D64 -1.11247 0.00003 -0.00290 -0.00082 -0.00372 -1.11619 D65 0.97337 0.00001 -0.00288 -0.00138 -0.00425 0.96912 D66 3.07195 0.00006 -0.00299 -0.00016 -0.00315 3.06880 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.027757 0.001800 NO RMS Displacement 0.005160 0.001200 NO Predicted change in Energy=-7.058116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032851 0.015995 0.007001 2 6 0 0.006806 0.014625 1.538602 3 6 0 1.465278 0.052638 2.105740 4 6 0 2.307207 -1.155898 1.636698 5 6 0 3.489640 -1.484339 2.556540 6 1 0 4.046580 -2.350920 2.181606 7 1 0 4.198392 -0.651734 2.637645 8 1 0 3.146793 -1.725964 3.570797 9 1 0 1.651839 -2.030989 1.571088 10 1 0 2.683880 -0.967233 0.621832 11 6 0 2.203425 1.377261 1.844901 12 1 0 3.215595 1.342668 2.262353 13 1 0 2.302032 1.573222 0.770216 14 1 0 1.698393 2.235077 2.299618 15 1 0 1.346694 -0.042599 3.199972 16 6 0 -0.839087 1.169031 2.131827 17 1 0 -0.702283 1.157648 3.224962 18 1 0 -0.438420 2.130440 1.789162 19 6 0 -2.338137 1.104434 1.816402 20 1 0 -2.881141 1.872547 2.378698 21 1 0 -2.538338 1.275333 0.753043 22 1 0 -2.750882 0.126192 2.080545 23 8 0 -0.594851 -1.242518 1.913908 24 1 0 -0.579518 -1.288110 2.884227 25 1 0 -1.060777 -0.108764 -0.344385 26 1 0 0.358189 0.954046 -0.400013 27 1 0 0.555857 -0.811903 -0.397532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532115 0.000000 3 C 2.578845 1.565321 0.000000 4 C 3.083037 2.582942 1.545769 0.000000 5 C 4.599901 3.925967 2.581387 1.533665 0.000000 6 H 5.193549 4.725360 3.527884 2.179546 1.096230 7 H 5.026885 4.384213 2.872103 2.198331 1.096421 8 H 5.083818 4.125407 2.852597 2.184174 1.097563 9 H 3.078099 2.625209 2.159203 1.095261 2.155795 10 H 2.953876 2.995202 2.174191 1.098831 2.158643 11 C 3.198727 2.603023 1.538676 2.543818 3.217068 12 H 4.171220 3.547370 2.179980 2.731198 2.855453 13 H 2.908459 2.878836 2.189967 2.863374 3.734975 14 H 3.630100 2.893271 2.203400 3.508393 4.136257 15 H 3.478742 2.135117 1.104751 2.146122 2.661735 16 C 2.548410 1.549227 2.560686 3.943299 5.094961 17 H 3.479481 2.157109 2.678064 4.114864 4.999910 18 H 2.794899 2.176621 2.835763 4.285058 5.393064 19 C 3.126176 2.600696 3.956762 5.169199 6.419699 20 H 4.145417 3.535233 4.719950 6.053180 7.203273 21 H 2.901720 2.946905 4.399286 5.492817 6.870583 22 H 3.420441 2.812649 4.216877 5.236890 6.462545 23 O 2.352869 1.443348 2.440975 2.916554 4.141801 24 H 3.205926 1.962550 2.566093 3.147537 4.087044 25 H 1.093466 2.168086 3.522799 4.045305 5.569009 26 H 1.094766 2.182706 2.883917 3.521182 4.949030 27 H 1.093452 2.175596 2.800151 2.706224 4.217320 6 7 8 9 10 6 H 0.000000 7 H 1.765857 0.000000 8 H 1.769191 1.769351 0.000000 9 H 2.491962 3.086231 2.515305 0.000000 10 H 2.490870 2.541021 3.079992 1.760049 0.000000 11 C 4.172520 2.953837 3.674053 3.463435 2.687636 12 H 3.786772 2.254855 3.336654 3.782160 2.882650 13 H 4.520438 3.468991 4.409252 3.748930 2.573274 14 H 5.153569 3.833788 4.404952 4.328075 3.747124 15 H 3.695240 2.969754 2.492305 2.588449 3.047920 16 C 6.021816 5.380263 5.132141 4.093808 4.388052 17 H 5.995860 5.256941 4.821847 4.294716 4.770482 18 H 6.352308 5.473613 5.558761 4.661998 4.550493 19 C 7.268938 6.817975 6.416660 5.080449 5.562325 20 H 8.116023 7.520561 7.120840 6.036367 6.490021 21 H 7.651905 7.255953 7.019134 5.399865 5.684882 22 H 7.235453 7.014837 6.358766 4.929191 5.732369 23 O 4.779445 4.883442 4.120546 2.405582 3.534871 24 H 4.798335 4.826407 3.814248 2.693539 3.983861 25 H 6.123152 6.070105 5.970563 3.836961 3.961439 26 H 5.584960 5.152965 5.543112 3.803840 3.185014 27 H 4.604962 4.744050 4.826602 2.561798 2.364680 11 12 13 14 15 11 C 0.000000 12 H 1.095422 0.000000 13 H 1.096846 1.764716 0.000000 14 H 1.094383 1.760592 1.772428 0.000000 15 H 2.141543 2.508163 3.070384 2.474294 0.000000 16 C 3.063097 4.060496 3.447315 2.757428 2.717833 17 H 3.224273 4.038640 3.901844 2.789329 2.374769 18 H 2.747677 3.767800 2.976376 2.199428 3.146286 19 C 4.549839 5.576699 4.779690 4.219648 4.099748 20 H 5.136444 6.120825 5.435263 4.594541 4.713477 21 H 4.866915 5.948974 4.849558 4.611171 4.776807 22 H 5.115258 6.091938 5.416899 4.928634 4.251087 23 O 3.833843 4.617802 4.198613 4.183468 2.619802 24 H 3.991137 4.659463 4.578164 4.235975 2.315445 25 H 4.201935 5.214316 3.921721 4.483008 4.285179 26 H 2.936604 3.924791 2.351880 3.274934 3.863978 27 H 3.540540 4.334901 3.178298 4.226593 3.762882 16 17 18 19 20 16 C 0.000000 17 H 1.101721 0.000000 18 H 1.096476 1.754272 0.000000 19 C 1.533238 2.159373 2.159249 0.000000 20 H 2.173905 2.444312 2.526054 1.095913 0.000000 21 H 2.190845 3.081450 2.492871 1.095454 1.765483 22 H 2.178326 2.563269 3.073986 1.094115 1.776405 23 O 2.433662 2.737006 3.378887 2.925191 3.891886 24 H 2.582832 2.472429 3.592431 3.155513 3.942433 25 H 2.795270 3.804281 3.154899 2.787921 3.828120 26 H 2.808897 3.782393 2.609784 3.493607 4.365562 27 H 3.502516 4.310975 3.798367 4.116923 5.169785 21 22 23 24 25 21 H 0.000000 22 H 1.768604 0.000000 23 O 3.385901 2.559220 0.000000 24 H 3.866544 2.713112 0.971510 0.000000 25 H 2.302881 2.965121 2.569508 3.470793 0.000000 26 H 3.134108 4.062614 3.329776 4.085680 1.773731 27 H 3.905691 4.237382 2.617692 3.505109 1.763727 26 27 26 H 0.000000 27 H 1.776978 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831671 -0.337933 1.618736 2 6 0 0.618648 -0.199632 0.107819 3 6 0 -0.797331 0.360752 -0.254398 4 6 0 -1.936275 -0.539727 0.276023 5 6 0 -3.257488 -0.385516 -0.487352 6 1 0 -4.026017 -1.049715 -0.075133 7 1 0 -3.650187 0.636999 -0.438454 8 1 0 -3.134173 -0.641400 -1.547522 9 1 0 -1.609521 -1.583463 0.217333 10 1 0 -2.108916 -0.322661 1.339276 11 6 0 -1.013279 1.827723 0.156563 12 1 0 -2.019148 2.161209 -0.120860 13 1 0 -0.916611 1.955630 1.241628 14 1 0 -0.305369 2.507269 -0.327951 15 1 0 -0.843768 0.322720 -1.357518 16 6 0 1.728911 0.658867 -0.548231 17 1 0 1.471930 0.783321 -1.612308 18 1 0 1.716053 1.666670 -0.116457 19 6 0 3.145077 0.080976 -0.441760 20 1 0 3.846073 0.672547 -1.041488 21 1 0 3.511440 0.088354 0.590588 22 1 0 3.172578 -0.953117 -0.798105 23 8 0 0.716493 -1.548920 -0.395274 24 1 0 0.575688 -1.506604 -1.355595 25 1 0 1.791245 -0.821103 1.822284 26 1 0 0.827350 0.639413 2.111978 27 1 0 0.049806 -0.957763 2.066102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6242820 0.9377491 0.8589651 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.4152922934 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.52D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001631 0.000153 -0.000070 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -390.918548372 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000016482 -0.000010028 -0.000043667 2 6 -0.000000140 -0.000365219 0.000026595 3 6 0.000015733 0.000014663 0.000063035 4 6 -0.000051962 -0.000031603 -0.000062277 5 6 0.000117797 -0.000012945 0.000050172 6 1 -0.000037676 0.000065316 0.000030497 7 1 -0.000052441 -0.000075664 -0.000002890 8 1 0.000034891 0.000039080 -0.000042647 9 1 0.000057362 0.000091206 -0.000006373 10 1 -0.000037435 -0.000039297 0.000051334 11 6 0.000027011 0.000092598 -0.000018461 12 1 -0.000106205 -0.000015540 -0.000057835 13 1 -0.000022894 -0.000001838 0.000049643 14 1 -0.000034236 -0.000039020 -0.000075497 15 1 -0.000027755 0.000012436 -0.000042948 16 6 0.000041636 0.000261734 0.000137991 17 1 -0.000042190 0.000045305 -0.000078825 18 1 -0.000000559 -0.000109867 0.000034846 19 6 -0.000057360 -0.000069673 -0.000036022 20 1 0.000035310 -0.000014633 -0.000017360 21 1 0.000004126 -0.000112326 0.000069305 22 1 0.000001776 0.000136634 -0.000045411 23 8 0.000107403 0.000206366 -0.000247295 24 1 0.000062040 -0.000065402 0.000190234 25 1 0.000010700 0.000009081 0.000046861 26 1 -0.000002985 -0.000058318 0.000041241 27 1 -0.000058429 0.000046952 -0.000014248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365219 RMS 0.000084284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208678 RMS 0.000055797 Search for a local minimum. Step number 7 out of a maximum of 151 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 5 6 7 DE= -7.27D-06 DEPred=-7.06D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 1.4270D+00 1.6623D-01 Trust test= 1.03D+00 RLast= 5.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00132 0.00230 0.00233 0.00253 0.00281 Eigenvalues --- 0.00383 0.00680 0.00828 0.03102 0.03290 Eigenvalues --- 0.03452 0.04163 0.04712 0.04734 0.04992 Eigenvalues --- 0.05083 0.05274 0.05307 0.05388 0.05431 Eigenvalues --- 0.05465 0.05474 0.05510 0.05565 0.06388 Eigenvalues --- 0.07428 0.08360 0.08758 0.12225 0.12726 Eigenvalues --- 0.14967 0.15786 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16031 0.16053 0.16357 0.16761 0.17248 Eigenvalues --- 0.18475 0.20244 0.21827 0.23160 0.26219 Eigenvalues --- 0.27993 0.28234 0.28512 0.28763 0.28928 Eigenvalues --- 0.29322 0.31783 0.31973 0.32003 0.32077 Eigenvalues --- 0.32084 0.32121 0.32138 0.32188 0.32228 Eigenvalues --- 0.32240 0.32290 0.32298 0.32313 0.32405 Eigenvalues --- 0.32457 0.32580 0.34618 0.42358 0.58588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.89124154D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83566 0.17636 -0.03267 0.01221 0.00844 Iteration 1 RMS(Cart)= 0.00223534 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000477 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 2.89528 -0.00002 0.00010 -0.00027 -0.00017 2.89510 R2 2.06635 -0.00003 0.00003 -0.00009 -0.00006 2.06629 R3 2.06881 -0.00005 0.00002 -0.00014 -0.00011 2.06869 R4 2.06633 -0.00007 0.00001 -0.00012 -0.00011 2.06622 R5 2.95803 -0.00014 0.00022 -0.00090 -0.00068 2.95735 R6 2.92761 0.00015 0.00000 0.00051 0.00051 2.92812 R7 2.72753 -0.00021 -0.00007 -0.00043 -0.00050 2.72703 R8 2.92108 0.00001 0.00002 -0.00007 -0.00006 2.92102 R9 2.90768 -0.00003 0.00003 -0.00014 -0.00012 2.90756 R10 2.08768 -0.00004 0.00000 -0.00006 -0.00007 2.08761 R11 2.89821 0.00005 0.00003 0.00010 0.00013 2.89834 R12 2.06974 -0.00010 0.00000 -0.00019 -0.00019 2.06956 R13 2.07649 -0.00007 0.00002 -0.00016 -0.00014 2.07635 R14 2.07157 -0.00008 0.00003 -0.00019 -0.00016 2.07141 R15 2.07194 -0.00010 -0.00001 -0.00019 -0.00020 2.07173 R16 2.07409 -0.00006 0.00004 -0.00017 -0.00014 2.07396 R17 2.07005 -0.00011 -0.00001 -0.00021 -0.00022 2.06983 R18 2.07274 -0.00006 0.00004 -0.00020 -0.00015 2.07258 R19 2.06808 -0.00005 0.00002 -0.00011 -0.00009 2.06799 R20 2.08195 -0.00008 0.00002 -0.00021 -0.00019 2.08176 R21 2.07204 -0.00011 0.00002 -0.00027 -0.00025 2.07179 R22 2.89740 0.00002 -0.00001 0.00008 0.00007 2.89747 R23 2.07098 -0.00003 0.00002 -0.00007 -0.00005 2.07093 R24 2.07011 -0.00008 0.00004 -0.00026 -0.00022 2.06989 R25 2.06758 -0.00014 0.00003 -0.00036 -0.00033 2.06725 R26 1.83589 0.00018 0.00005 0.00003 0.00008 1.83597 A1 1.92354 -0.00005 0.00004 -0.00022 -0.00018 1.92336 A2 1.94247 -0.00005 -0.00003 -0.00025 -0.00028 1.94219 A3 1.93395 0.00009 -0.00010 0.00076 0.00066 1.93461 A4 1.89028 0.00003 0.00004 -0.00010 -0.00005 1.89022 A5 1.87638 -0.00001 0.00002 -0.00008 -0.00005 1.87633 A6 1.89537 -0.00002 0.00003 -0.00012 -0.00010 1.89527 A7 1.96740 0.00009 0.00016 -0.00040 -0.00024 1.96716 A8 1.94764 -0.00010 -0.00017 -0.00051 -0.00068 1.94696 A9 1.82340 -0.00002 0.00006 0.00015 0.00022 1.82362 A10 1.93040 -0.00006 -0.00012 -0.00019 -0.00031 1.93009 A11 1.89161 -0.00002 0.00003 0.00010 0.00012 1.89173 A12 1.89848 0.00011 0.00005 0.00096 0.00101 1.89949 A13 1.95904 0.00002 0.00004 -0.00014 -0.00010 1.95894 A14 1.98938 -0.00014 -0.00005 -0.00060 -0.00065 1.98873 A15 1.83046 0.00002 -0.00019 0.00023 0.00004 1.83050 A16 1.93943 0.00011 0.00030 -0.00016 0.00014 1.93957 A17 1.86671 -0.00003 -0.00012 0.00045 0.00033 1.86704 A18 1.86880 0.00002 -0.00002 0.00035 0.00033 1.86913 A19 1.98818 0.00005 0.00021 -0.00016 0.00004 1.98823 A20 1.89329 -0.00003 -0.00023 0.00026 0.00003 1.89332 A21 1.90998 0.00000 0.00005 0.00013 0.00017 1.91016 A22 1.90303 -0.00001 -0.00002 -0.00016 -0.00018 1.90285 A23 1.90331 -0.00001 -0.00002 0.00018 0.00016 1.90347 A24 1.86186 -0.00001 0.00000 -0.00026 -0.00026 1.86161 A25 1.93463 -0.00001 -0.00007 0.00006 -0.00001 1.93462 A26 1.96073 0.00002 -0.00001 0.00016 0.00016 1.96088 A27 1.93966 0.00001 0.00003 -0.00002 0.00001 1.93967 A28 1.87254 -0.00001 0.00001 -0.00007 -0.00006 1.87248 A29 1.87626 0.00000 0.00000 -0.00002 -0.00002 1.87624 A30 1.87627 -0.00002 0.00003 -0.00012 -0.00009 1.87618 A31 1.92995 -0.00002 0.00004 -0.00004 0.00000 1.92995 A32 1.94231 0.00001 0.00003 -0.00005 -0.00002 1.94229 A33 1.96381 -0.00004 -0.00007 -0.00004 -0.00011 1.96370 A34 1.87126 0.00001 0.00000 0.00010 0.00010 1.87136 A35 1.86797 0.00005 0.00004 0.00017 0.00022 1.86818 A36 1.88447 -0.00001 -0.00004 -0.00013 -0.00017 1.88430 A37 1.88014 0.00009 0.00019 0.00054 0.00073 1.88087 A38 1.91152 -0.00005 -0.00023 -0.00014 -0.00037 1.91115 A39 2.00829 -0.00005 -0.00001 -0.00010 -0.00011 2.00817 A40 1.84810 -0.00002 0.00001 -0.00008 -0.00007 1.84803 A41 1.90190 -0.00001 0.00007 -0.00003 0.00004 1.90194 A42 1.90701 0.00005 -0.00003 -0.00017 -0.00019 1.90682 A43 1.92767 -0.00004 -0.00003 -0.00009 -0.00013 1.92755 A44 1.95175 0.00001 0.00000 0.00007 0.00007 1.95182 A45 1.93567 0.00008 0.00012 0.00025 0.00037 1.93604 A46 1.87356 0.00003 0.00008 0.00001 0.00009 1.87365 A47 1.89218 -0.00001 0.00002 -0.00019 -0.00017 1.89201 A48 1.88062 -0.00006 -0.00019 -0.00006 -0.00025 1.88037 A49 1.86921 0.00006 0.00004 0.00027 0.00031 1.86952 D1 3.04608 0.00005 0.00253 -0.00055 0.00197 3.04806 D2 -1.05241 -0.00003 0.00236 -0.00153 0.00083 -1.05158 D3 0.99597 0.00005 0.00237 -0.00056 0.00181 0.99778 D4 -1.13958 0.00003 0.00259 -0.00098 0.00160 -1.13798 D5 1.04511 -0.00005 0.00242 -0.00196 0.00046 1.04557 D6 3.09349 0.00003 0.00243 -0.00099 0.00144 3.09493 D7 0.97138 0.00004 0.00253 -0.00080 0.00174 0.97312 D8 -3.12712 -0.00005 0.00237 -0.00177 0.00059 -3.12652 D9 -1.07874 0.00003 0.00238 -0.00080 0.00158 -1.07716 D10 -1.03647 -0.00007 -0.00076 -0.00050 -0.00126 -1.03773 D11 1.18793 -0.00002 -0.00035 -0.00136 -0.00171 1.18622 D12 -3.05691 -0.00005 -0.00052 -0.00110 -0.00162 -3.05854 D13 3.05268 0.00004 -0.00057 0.00064 0.00007 3.05275 D14 -1.00610 0.00009 -0.00016 -0.00022 -0.00038 -1.00648 D15 1.03224 0.00005 -0.00033 0.00004 -0.00029 1.03195 D16 0.97294 -0.00005 -0.00057 -0.00048 -0.00105 0.97189 D17 -3.08584 0.00000 -0.00016 -0.00134 -0.00150 -3.08734 D18 -1.04750 -0.00004 -0.00033 -0.00108 -0.00142 -1.04892 D19 -3.06458 -0.00001 -0.00035 -0.00042 -0.00077 -3.06535 D20 -1.06226 -0.00001 -0.00035 -0.00031 -0.00065 -1.06291 D21 1.09361 -0.00002 -0.00057 -0.00072 -0.00129 1.09232 D22 -0.85948 -0.00001 -0.00035 -0.00149 -0.00184 -0.86132 D23 1.14284 -0.00001 -0.00035 -0.00138 -0.00173 1.14112 D24 -2.98447 -0.00002 -0.00058 -0.00179 -0.00236 -2.98683 D25 1.21610 0.00000 -0.00036 -0.00089 -0.00125 1.21485 D26 -3.06477 0.00000 -0.00036 -0.00078 -0.00114 -3.06590 D27 -0.90889 -0.00002 -0.00058 -0.00119 -0.00177 -0.91067 D28 3.13001 0.00001 0.00238 -0.00587 -0.00349 3.12652 D29 1.02848 -0.00008 0.00214 -0.00553 -0.00339 1.02509 D30 -1.07126 -0.00006 0.00224 -0.00591 -0.00368 -1.07494 D31 -2.73460 -0.00002 0.00054 -0.00081 -0.00027 -2.73487 D32 -0.61184 -0.00002 0.00049 -0.00093 -0.00044 -0.61228 D33 1.41316 -0.00004 0.00039 -0.00102 -0.00064 1.41253 D34 1.29782 0.00006 0.00033 0.00026 0.00059 1.29841 D35 -2.86261 0.00006 0.00028 0.00014 0.00041 -2.86220 D36 -0.83760 0.00004 0.00017 0.00005 0.00022 -0.83739 D37 -0.73619 -0.00001 0.00026 -0.00034 -0.00008 -0.73627 D38 1.38657 -0.00001 0.00021 -0.00046 -0.00025 1.38631 D39 -2.87162 -0.00003 0.00010 -0.00055 -0.00045 -2.87206 D40 -3.14013 -0.00002 -0.00154 0.00070 -0.00083 -3.14097 D41 -1.06234 -0.00001 -0.00149 0.00077 -0.00072 -1.06307 D42 1.05530 -0.00004 -0.00157 0.00053 -0.00104 1.05427 D43 -0.90565 -0.00001 -0.00127 -0.00013 -0.00140 -0.90705 D44 1.17214 -0.00001 -0.00122 -0.00007 -0.00129 1.17085 D45 -2.99340 -0.00003 -0.00130 -0.00030 -0.00160 -2.99500 D46 1.12707 0.00002 -0.00126 0.00053 -0.00074 1.12634 D47 -3.07832 0.00003 -0.00122 0.00059 -0.00063 -3.07895 D48 -0.96068 0.00000 -0.00129 0.00036 -0.00094 -0.96161 D49 3.13497 -0.00002 -0.00104 0.00014 -0.00090 3.13407 D50 -1.05347 -0.00002 -0.00108 0.00021 -0.00087 -1.05434 D51 1.04956 -0.00002 -0.00102 0.00015 -0.00087 1.04869 D52 1.01762 -0.00001 -0.00087 0.00003 -0.00084 1.01678 D53 3.11236 0.00000 -0.00090 0.00009 -0.00081 3.11155 D54 -1.06779 0.00000 -0.00085 0.00004 -0.00081 -1.06860 D55 -1.00913 0.00001 -0.00085 0.00033 -0.00052 -1.00965 D56 1.08562 0.00001 -0.00088 0.00039 -0.00050 1.08512 D57 -3.09454 0.00001 -0.00083 0.00033 -0.00050 -3.09503 D58 3.00873 0.00006 0.00130 0.00475 0.00605 3.01477 D59 -1.18915 0.00008 0.00138 0.00474 0.00612 -1.18303 D60 0.91053 0.00005 0.00122 0.00488 0.00610 0.91663 D61 0.89555 0.00000 0.00101 0.00414 0.00515 0.90070 D62 2.98086 0.00001 0.00109 0.00413 0.00523 2.98609 D63 -1.20265 -0.00001 0.00093 0.00428 0.00521 -1.19744 D64 -1.11619 0.00000 0.00097 0.00435 0.00532 -1.11087 D65 0.96912 0.00001 0.00105 0.00434 0.00539 0.97451 D66 3.06880 -0.00001 0.00089 0.00449 0.00537 3.07417 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.010189 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-1.797784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032812 0.016960 0.007944 2 6 0 0.006783 0.013755 1.539453 3 6 0 1.465003 0.052179 2.106215 4 6 0 2.307077 -1.156113 1.636911 5 6 0 3.490076 -1.484193 2.556267 6 1 0 4.046498 -2.351129 2.181639 7 1 0 4.199110 -0.651877 2.636411 8 1 0 3.147856 -1.724987 3.570856 9 1 0 1.652068 -2.031388 1.571821 10 1 0 2.683001 -0.967756 0.621791 11 6 0 2.202084 1.377109 1.844288 12 1 0 3.214041 1.343798 2.262056 13 1 0 2.300757 1.572093 0.769515 14 1 0 1.696008 2.234871 2.297829 15 1 0 1.346660 -0.042742 3.200465 16 6 0 -0.839094 1.168294 2.133145 17 1 0 -0.703916 1.156288 3.226375 18 1 0 -0.437268 2.129485 1.791644 19 6 0 -2.337765 1.105274 1.815428 20 1 0 -2.880042 1.877074 2.373306 21 1 0 -2.535840 1.271600 0.751066 22 1 0 -2.753253 0.129383 2.083216 23 8 0 -0.593982 -1.243903 1.913443 24 1 0 -0.575793 -1.292174 2.883625 25 1 0 -1.060909 -0.106146 -0.343425 26 1 0 0.359064 0.955211 -0.397641 27 1 0 0.554903 -0.810782 -0.398188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532023 0.000000 3 C 2.578260 1.564960 0.000000 4 C 3.082971 2.582526 1.545738 0.000000 5 C 4.599798 3.925695 2.581454 1.533733 0.000000 6 H 5.193607 4.724867 3.527846 2.179536 1.096143 7 H 5.026464 4.384289 2.872655 2.198419 1.096313 8 H 5.083834 4.125065 2.852278 2.184186 1.097491 9 H 3.079002 2.624998 2.159125 1.095162 2.155650 10 H 2.953322 2.994596 2.174236 1.098757 2.158767 11 C 3.196392 2.602115 1.538614 2.543864 3.217589 12 H 4.169361 3.546501 2.179839 2.731839 2.856621 13 H 2.905851 2.878113 2.189837 2.862783 3.734681 14 H 3.626502 2.891708 2.203230 3.508418 4.137258 15 H 3.478317 2.134812 1.104717 2.146321 2.662142 16 C 2.547967 1.549496 2.560332 3.943033 5.094745 17 H 3.479475 2.157819 2.679183 4.115784 5.001075 18 H 2.794267 2.176487 2.834217 4.283751 5.391413 19 C 3.124777 2.600862 3.956590 5.169168 6.420117 20 H 4.142666 3.535680 4.720275 6.053818 7.204859 21 H 2.896809 2.944259 4.396608 5.489295 6.867664 22 H 3.423477 2.815466 4.219025 5.240098 6.465799 23 O 2.352788 1.443084 2.440575 2.915531 4.141315 24 H 3.205963 1.962561 2.564469 3.143842 4.083543 25 H 1.093435 2.167850 3.522220 4.045676 5.569443 26 H 1.094706 2.182378 2.882336 3.520205 4.947676 27 H 1.093394 2.175948 2.800896 2.707581 4.218711 6 7 8 9 10 6 H 0.000000 7 H 1.765663 0.000000 8 H 1.769049 1.769149 0.000000 9 H 2.491467 3.086070 2.515434 0.000000 10 H 2.491179 2.541075 3.080012 1.759742 0.000000 11 C 4.173179 2.955055 3.674033 3.463323 2.687782 12 H 3.788394 2.256816 3.336881 3.782600 2.883705 13 H 4.520329 3.469162 4.408607 3.748275 2.572696 14 H 5.154580 3.835814 4.405558 4.327815 3.747010 15 H 3.695373 2.970804 2.492277 2.588526 3.048117 16 C 6.021436 5.380502 5.131653 4.093768 4.387716 17 H 5.996656 5.259010 4.822506 4.295287 4.771439 18 H 6.350759 5.472257 5.556587 4.661170 4.549454 19 C 7.269088 6.818528 6.417472 5.081019 5.561503 20 H 8.117351 7.521916 7.123520 6.038085 6.489092 21 H 7.648390 7.253540 7.016777 5.396474 5.680469 22 H 7.238732 7.017959 6.361985 4.933286 5.735184 23 O 4.778277 4.883330 4.120657 2.404491 3.533163 24 H 4.793719 4.823981 3.811191 2.688983 3.980060 25 H 6.123847 6.070012 5.971261 3.838616 3.961171 26 H 5.584061 5.151131 5.541641 3.803999 3.183979 27 H 4.606453 4.744922 4.828301 2.564095 2.365121 11 12 13 14 15 11 C 0.000000 12 H 1.095306 0.000000 13 H 1.096764 1.764620 0.000000 14 H 1.094335 1.760601 1.772213 0.000000 15 H 2.141715 2.508030 3.070425 2.474736 0.000000 16 C 3.061994 4.058980 3.446912 2.755259 2.717223 17 H 3.225487 4.039239 3.903474 2.790192 2.375544 18 H 2.744999 3.764392 2.975267 2.195039 3.144160 19 C 4.548072 5.574847 4.777838 4.216637 4.100153 20 H 5.133989 6.118383 5.431928 4.590637 4.715389 21 H 4.863558 5.945539 4.845958 4.607484 4.775024 22 H 5.115592 6.092240 5.417586 4.926973 4.252900 23 O 3.833076 4.617225 4.197370 4.182544 2.620172 24 H 3.990225 4.658061 4.576901 4.236069 2.314582 25 H 4.199198 5.212108 3.918663 4.478524 4.284806 26 H 2.932740 3.921209 2.347971 3.269634 3.862333 27 H 3.539601 4.334758 3.176418 4.224528 3.763917 16 17 18 19 20 16 C 0.000000 17 H 1.101621 0.000000 18 H 1.096346 1.754042 0.000000 19 C 1.533274 2.159360 2.159042 0.000000 20 H 2.173825 2.445973 2.523725 1.095887 0.000000 21 H 2.190836 3.081623 2.494549 1.095337 1.765429 22 H 2.178493 2.561470 3.073957 1.093940 1.776134 23 O 2.434552 2.738027 3.379221 2.927289 3.895901 24 H 2.585817 2.475654 3.594351 3.161226 3.951471 25 H 2.794065 3.803243 3.153647 2.785416 3.824008 26 H 2.808178 3.782043 2.608837 3.491859 4.361168 27 H 3.502516 4.311780 3.798018 4.115689 5.167650 21 22 23 24 25 21 H 0.000000 22 H 1.768206 0.000000 23 O 3.383738 2.564603 0.000000 24 H 3.868143 2.720811 0.971553 0.000000 25 H 2.295978 2.967843 2.570207 3.472154 0.000000 26 H 3.130511 4.064870 3.329490 4.085511 1.773624 27 H 3.899974 4.240894 2.617474 3.504356 1.763622 26 27 26 H 0.000000 27 H 1.776819 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831949 -0.336111 1.618069 2 6 0 0.618309 -0.200379 0.107099 3 6 0 -0.797105 0.360512 -0.254984 4 6 0 -1.936315 -0.539046 0.276337 5 6 0 -3.257890 -0.384380 -0.486457 6 1 0 -4.026265 -1.048576 -0.074179 7 1 0 -3.650515 0.638028 -0.437147 8 1 0 -3.135081 -0.639905 -1.546698 9 1 0 -1.610351 -1.582931 0.217758 10 1 0 -2.108182 -0.321862 1.339615 11 6 0 -1.011338 1.827639 0.156083 12 1 0 -2.016530 2.162441 -0.121751 13 1 0 -0.914928 1.955243 1.241123 14 1 0 -0.302158 2.506191 -0.327860 15 1 0 -0.843759 0.322228 -1.358050 16 6 0 1.728768 0.657557 -0.549990 17 1 0 1.473045 0.780360 -1.614458 18 1 0 1.714968 1.665886 -0.119807 19 6 0 3.145197 0.080705 -0.440906 20 1 0 3.847400 0.675052 -1.036416 21 1 0 3.508233 0.084881 0.592511 22 1 0 3.175283 -0.951993 -0.800539 23 8 0 0.714836 -1.550291 -0.393811 24 1 0 0.570418 -1.510087 -1.353729 25 1 0 1.792101 -0.817962 1.821851 26 1 0 0.827095 0.642104 2.109448 27 1 0 0.051088 -0.955746 2.067311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6249475 0.9379356 0.8590467 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.4504829868 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.52D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000348 -0.000052 0.000180 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -390.918550198 A.U. after 7 cycles NFock= 7 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 -0.000051110 -0.000001634 -0.000092055 2 6 0.000010708 -0.000214090 0.000017754 3 6 0.000071657 0.000041248 -0.000003518 4 6 0.000016163 -0.000042756 0.000033541 5 6 0.000066952 0.000002879 0.000006481 6 1 -0.000011217 0.000019197 0.000007188 7 1 -0.000017349 -0.000006728 -0.000007323 8 1 0.000011847 0.000024436 -0.000002161 9 1 0.000010169 0.000047941 -0.000006590 10 1 -0.000009794 -0.000007456 0.000023595 11 6 0.000044904 0.000076806 0.000041799 12 1 -0.000031395 -0.000005588 -0.000030442 13 1 -0.000005184 -0.000007405 0.000008623 14 1 -0.000006235 -0.000020617 -0.000042122 15 1 0.000011736 0.000010167 -0.000013703 16 6 -0.000063331 0.000083455 0.000030240 17 1 -0.000016292 0.000004734 -0.000032731 18 1 0.000003685 -0.000053702 -0.000010286 19 6 0.000006587 -0.000008044 0.000040577 20 1 0.000019400 -0.000006404 0.000000945 21 1 -0.000008765 -0.000055713 0.000023403 22 1 -0.000012222 0.000003766 -0.000015760 23 8 -0.000058042 0.000186125 -0.000163744 24 1 0.000038277 -0.000028840 0.000148549 25 1 0.000014592 -0.000015249 0.000007123 26 1 -0.000014968 -0.000030139 0.000005531 27 1 -0.000020772 0.000003613 0.000025086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214090 RMS 0.000050394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139957 RMS 0.000027897 Search for a local minimum. Step number 8 out of a maximum of 151 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 5 6 7 8 DE= -1.83D-06 DEPred=-1.80D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 1.4270D+00 5.9278D-02 Trust test= 1.02D+00 RLast= 1.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00151 0.00201 0.00232 0.00262 0.00284 Eigenvalues --- 0.00404 0.00638 0.00704 0.03236 0.03315 Eigenvalues --- 0.03452 0.04270 0.04715 0.04727 0.04983 Eigenvalues --- 0.05181 0.05297 0.05306 0.05383 0.05425 Eigenvalues --- 0.05464 0.05480 0.05514 0.05572 0.06379 Eigenvalues --- 0.08024 0.08440 0.08852 0.12273 0.12680 Eigenvalues --- 0.15018 0.15856 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16037 0.16044 0.16288 0.16669 0.17379 Eigenvalues --- 0.18664 0.20231 0.21987 0.22966 0.27742 Eigenvalues --- 0.27900 0.28137 0.28662 0.28799 0.28846 Eigenvalues --- 0.30168 0.31782 0.31950 0.31997 0.32080 Eigenvalues --- 0.32087 0.32131 0.32156 0.32192 0.32213 Eigenvalues --- 0.32264 0.32288 0.32305 0.32315 0.32404 Eigenvalues --- 0.32540 0.32602 0.34619 0.41000 0.58030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.59794046D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08346 -0.05393 -0.04180 -0.00110 0.01337 Iteration 1 RMS(Cart)= 0.00297677 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000822 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 2.89510 0.00007 0.00000 0.00009 0.00009 2.89519 R2 2.06629 -0.00002 -0.00005 -0.00001 -0.00006 2.06623 R3 2.06869 -0.00002 -0.00005 -0.00004 -0.00010 2.06860 R4 2.06622 -0.00003 -0.00005 -0.00005 -0.00010 2.06611 R5 2.95735 0.00014 -0.00005 0.00020 0.00015 2.95749 R6 2.92812 0.00004 0.00005 0.00036 0.00040 2.92853 R7 2.72703 -0.00013 -0.00004 -0.00046 -0.00049 2.72654 R8 2.92102 0.00002 0.00000 0.00002 0.00002 2.92104 R9 2.90756 0.00003 -0.00006 0.00015 0.00009 2.90765 R10 2.08761 -0.00001 -0.00003 -0.00003 -0.00006 2.08755 R11 2.89834 0.00002 0.00000 0.00013 0.00013 2.89846 R12 2.06956 -0.00004 -0.00008 -0.00008 -0.00016 2.06940 R13 2.07635 -0.00003 -0.00005 -0.00007 -0.00012 2.07623 R14 2.07141 -0.00002 -0.00006 -0.00005 -0.00011 2.07130 R15 2.07173 -0.00003 -0.00006 -0.00010 -0.00015 2.07158 R16 2.07396 -0.00001 -0.00005 -0.00002 -0.00007 2.07389 R17 2.06983 -0.00003 -0.00006 -0.00011 -0.00017 2.06966 R18 2.07258 -0.00002 -0.00005 -0.00008 -0.00013 2.07245 R19 2.06799 -0.00003 -0.00004 -0.00007 -0.00012 2.06788 R20 2.08176 -0.00003 -0.00005 -0.00012 -0.00017 2.08159 R21 2.07179 -0.00004 -0.00008 -0.00011 -0.00019 2.07160 R22 2.89747 -0.00002 0.00001 -0.00006 -0.00005 2.89742 R23 2.07093 -0.00001 -0.00004 0.00001 -0.00004 2.07089 R24 2.06989 -0.00003 -0.00008 -0.00008 -0.00015 2.06973 R25 2.06725 -0.00001 -0.00008 -0.00007 -0.00015 2.06710 R26 1.83597 0.00014 0.00008 0.00013 0.00021 1.83618 A1 1.92336 0.00001 -0.00002 0.00001 0.00000 1.92335 A2 1.94219 0.00000 -0.00004 -0.00005 -0.00009 1.94210 A3 1.93461 -0.00002 0.00003 0.00016 0.00020 1.93481 A4 1.89022 0.00000 0.00002 -0.00004 -0.00003 1.89019 A5 1.87633 0.00000 0.00002 -0.00008 -0.00006 1.87627 A6 1.89527 0.00001 -0.00001 -0.00001 -0.00002 1.89525 A7 1.96716 0.00004 0.00000 0.00026 0.00026 1.96742 A8 1.94696 -0.00001 0.00001 -0.00046 -0.00045 1.94651 A9 1.82362 -0.00002 0.00001 -0.00005 -0.00004 1.82358 A10 1.93009 -0.00002 -0.00010 -0.00005 -0.00015 1.92994 A11 1.89173 0.00003 0.00005 0.00040 0.00045 1.89218 A12 1.89949 -0.00003 0.00004 -0.00008 -0.00003 1.89945 A13 1.95894 0.00000 0.00001 0.00012 0.00012 1.95906 A14 1.98873 0.00002 -0.00010 0.00021 0.00011 1.98884 A15 1.83050 -0.00001 0.00000 -0.00021 -0.00021 1.83029 A16 1.93957 0.00000 -0.00001 0.00020 0.00019 1.93976 A17 1.86704 -0.00001 0.00010 -0.00023 -0.00013 1.86691 A18 1.86913 -0.00001 0.00002 -0.00016 -0.00014 1.86899 A19 1.98823 0.00004 -0.00002 0.00021 0.00020 1.98842 A20 1.89332 -0.00003 -0.00001 -0.00010 -0.00011 1.89321 A21 1.91016 -0.00001 0.00001 0.00001 0.00001 1.91017 A22 1.90285 0.00001 0.00006 -0.00002 0.00004 1.90289 A23 1.90347 -0.00002 -0.00002 0.00008 0.00007 1.90354 A24 1.86161 0.00000 -0.00003 -0.00021 -0.00024 1.86137 A25 1.93462 -0.00001 0.00000 -0.00005 -0.00005 1.93457 A26 1.96088 0.00000 0.00001 0.00006 0.00007 1.96095 A27 1.93967 0.00000 -0.00001 0.00001 0.00000 1.93967 A28 1.87248 0.00001 0.00002 0.00000 0.00002 1.87250 A29 1.87624 0.00000 0.00001 0.00000 0.00001 1.87625 A30 1.87618 0.00000 -0.00002 -0.00003 -0.00006 1.87612 A31 1.92995 -0.00001 -0.00008 0.00007 -0.00001 1.92994 A32 1.94229 0.00000 0.00000 -0.00005 -0.00004 1.94225 A33 1.96370 -0.00001 -0.00002 -0.00003 -0.00005 1.96365 A34 1.87136 0.00000 0.00002 0.00000 0.00002 1.87137 A35 1.86818 0.00002 0.00010 0.00010 0.00020 1.86838 A36 1.88430 0.00000 -0.00001 -0.00009 -0.00010 1.88419 A37 1.88087 0.00002 0.00007 0.00022 0.00029 1.88116 A38 1.91115 -0.00003 -0.00010 -0.00012 -0.00022 1.91093 A39 2.00817 0.00000 0.00001 -0.00005 -0.00005 2.00813 A40 1.84803 0.00001 -0.00004 0.00013 0.00009 1.84812 A41 1.90194 -0.00003 0.00000 -0.00030 -0.00030 1.90164 A42 1.90682 0.00003 0.00006 0.00014 0.00020 1.90701 A43 1.92755 -0.00003 -0.00001 -0.00016 -0.00018 1.92737 A44 1.95182 0.00001 0.00000 0.00010 0.00010 1.95192 A45 1.93604 0.00003 0.00004 0.00024 0.00028 1.93632 A46 1.87365 0.00001 0.00002 0.00013 0.00015 1.87380 A47 1.89201 0.00000 0.00001 -0.00004 -0.00004 1.89197 A48 1.88037 -0.00003 -0.00006 -0.00027 -0.00032 1.88004 A49 1.86952 0.00002 0.00002 0.00023 0.00025 1.86977 D1 3.04806 0.00002 0.00007 0.00009 0.00015 3.04821 D2 -1.05158 0.00001 -0.00006 -0.00014 -0.00020 -1.05178 D3 0.99778 -0.00003 0.00000 -0.00049 -0.00049 0.99729 D4 -1.13798 0.00002 0.00005 0.00001 0.00006 -1.13793 D5 1.04557 0.00002 -0.00008 -0.00022 -0.00030 1.04527 D6 3.09493 -0.00003 -0.00002 -0.00057 -0.00059 3.09434 D7 0.97312 0.00002 0.00003 0.00007 0.00011 0.97322 D8 -3.12652 0.00001 -0.00010 -0.00015 -0.00025 -3.12677 D9 -1.07716 -0.00003 -0.00004 -0.00050 -0.00054 -1.07770 D10 -1.03773 -0.00002 0.00045 -0.00037 0.00008 -1.03765 D11 1.18622 0.00000 0.00036 0.00018 0.00055 1.18677 D12 -3.05854 -0.00001 0.00033 -0.00003 0.00030 -3.05824 D13 3.05275 -0.00002 0.00052 0.00008 0.00060 3.05335 D14 -1.00648 0.00000 0.00043 0.00064 0.00107 -1.00542 D15 1.03195 -0.00001 0.00040 0.00042 0.00082 1.03276 D16 0.97189 0.00001 0.00049 -0.00004 0.00045 0.97234 D17 -3.08734 0.00003 0.00040 0.00052 0.00092 -3.08643 D18 -1.04892 0.00002 0.00037 0.00030 0.00067 -1.04825 D19 -3.06535 -0.00002 0.00017 0.00412 0.00430 -3.06105 D20 -1.06291 -0.00002 0.00011 0.00433 0.00444 -1.05847 D21 1.09232 0.00000 0.00012 0.00438 0.00450 1.09682 D22 -0.86132 0.00001 0.00010 0.00408 0.00418 -0.85714 D23 1.14112 0.00001 0.00004 0.00429 0.00432 1.14544 D24 -2.98683 0.00003 0.00004 0.00433 0.00438 -2.98246 D25 1.21485 0.00002 0.00013 0.00449 0.00462 1.21947 D26 -3.06590 0.00002 0.00007 0.00470 0.00477 -3.06114 D27 -0.91067 0.00004 0.00008 0.00474 0.00482 -0.90585 D28 3.12652 0.00001 -0.00031 -0.00310 -0.00341 3.12311 D29 1.02509 -0.00005 -0.00034 -0.00357 -0.00391 1.02118 D30 -1.07494 -0.00002 -0.00027 -0.00371 -0.00397 -1.07891 D31 -2.73487 0.00001 -0.00044 0.00157 0.00113 -2.73374 D32 -0.61228 0.00003 -0.00038 0.00161 0.00123 -0.61106 D33 1.41253 0.00001 -0.00042 0.00131 0.00089 1.41342 D34 1.29841 -0.00002 -0.00030 0.00102 0.00072 1.29912 D35 -2.86220 0.00000 -0.00024 0.00106 0.00082 -2.86138 D36 -0.83739 -0.00002 -0.00028 0.00076 0.00048 -0.83691 D37 -0.73627 0.00000 -0.00038 0.00124 0.00086 -0.73541 D38 1.38631 0.00001 -0.00032 0.00128 0.00096 1.38727 D39 -2.87206 -0.00001 -0.00035 0.00098 0.00062 -2.87144 D40 -3.14097 -0.00001 -0.00019 -0.00136 -0.00155 3.14066 D41 -1.06307 -0.00001 -0.00022 -0.00135 -0.00157 -1.06463 D42 1.05427 -0.00002 -0.00025 -0.00152 -0.00177 1.05250 D43 -0.90705 0.00001 -0.00027 -0.00085 -0.00113 -0.90818 D44 1.17085 0.00001 -0.00030 -0.00084 -0.00114 1.16971 D45 -2.99500 0.00000 -0.00033 -0.00101 -0.00134 -2.99634 D46 1.12634 0.00000 -0.00015 -0.00111 -0.00126 1.12507 D47 -3.07895 0.00000 -0.00018 -0.00110 -0.00128 -3.08022 D48 -0.96161 -0.00001 -0.00021 -0.00127 -0.00148 -0.96309 D49 3.13407 -0.00001 0.00006 -0.00112 -0.00106 3.13302 D50 -1.05434 0.00000 0.00009 -0.00111 -0.00101 -1.05535 D51 1.04869 -0.00001 0.00006 -0.00110 -0.00104 1.04765 D52 1.01678 0.00000 0.00004 -0.00111 -0.00107 1.01570 D53 3.11155 0.00000 0.00007 -0.00110 -0.00103 3.11052 D54 -1.06860 0.00000 0.00004 -0.00109 -0.00106 -1.06966 D55 -1.00965 0.00000 0.00005 -0.00090 -0.00085 -1.01050 D56 1.08512 0.00000 0.00008 -0.00089 -0.00081 1.08431 D57 -3.09503 0.00000 0.00005 -0.00088 -0.00083 -3.09587 D58 3.01477 0.00001 0.00052 0.00334 0.00385 3.01863 D59 -1.18303 0.00002 0.00054 0.00345 0.00399 -1.17904 D60 0.91663 0.00000 0.00049 0.00334 0.00383 0.92047 D61 0.90070 0.00001 0.00042 0.00331 0.00373 0.90444 D62 2.98609 0.00001 0.00044 0.00343 0.00387 2.98996 D63 -1.19744 0.00000 0.00040 0.00332 0.00372 -1.19372 D64 -1.11087 0.00000 0.00044 0.00325 0.00369 -1.10719 D65 0.97451 0.00000 0.00046 0.00336 0.00382 0.97833 D66 3.07417 -0.00001 0.00041 0.00326 0.00367 3.07784 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.018681 0.001800 NO RMS Displacement 0.002977 0.001200 NO Predicted change in Energy=-6.938790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032251 0.017840 0.006641 2 6 0 0.007014 0.014250 1.538204 3 6 0 1.465043 0.052374 2.105691 4 6 0 2.307395 -1.155772 1.636482 5 6 0 3.489116 -1.485310 2.557074 6 1 0 4.044956 -2.352718 2.182840 7 1 0 4.198917 -0.653851 2.638222 8 1 0 3.145569 -1.725958 3.571209 9 1 0 1.652130 -2.030616 1.569615 10 1 0 2.684600 -0.966747 0.622030 11 6 0 2.202279 1.377551 1.845186 12 1 0 3.213393 1.344473 2.264778 13 1 0 2.302856 1.572563 0.770665 14 1 0 1.695026 2.235103 2.297660 15 1 0 1.345963 -0.043139 3.199778 16 6 0 -0.838740 1.169405 2.131428 17 1 0 -0.700786 1.160509 3.224250 18 1 0 -0.438950 2.130018 1.786255 19 6 0 -2.338200 1.103618 1.818142 20 1 0 -2.879205 1.878717 2.372632 21 1 0 -2.539295 1.262923 0.753356 22 1 0 -2.752703 0.129391 2.093102 23 8 0 -0.594679 -1.242827 1.911646 24 1 0 -0.574017 -1.292994 2.881792 25 1 0 -1.060274 -0.104908 -0.344966 26 1 0 0.359863 0.956118 -0.398514 27 1 0 0.555296 -0.809824 -0.399746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532070 0.000000 3 C 2.578584 1.565038 0.000000 4 C 3.083455 2.582705 1.545747 0.000000 5 C 4.600455 3.925787 2.581683 1.533801 0.000000 6 H 5.194132 4.724730 3.527942 2.179519 1.096087 7 H 5.027840 4.385026 2.873398 2.198469 1.096233 8 H 5.083849 4.124556 2.852083 2.184220 1.097455 9 H 3.078344 2.624665 2.158987 1.095078 2.155678 10 H 2.954555 2.995195 2.174207 1.098693 2.158830 11 C 3.197216 2.602310 1.538660 2.544078 3.218494 12 H 4.170532 3.546585 2.179806 2.732547 2.858169 13 H 2.907511 2.878948 2.189794 2.862424 3.734843 14 H 3.626087 2.891081 2.203191 3.508588 4.138541 15 H 3.478407 2.134691 1.104684 2.146205 2.661959 16 C 2.547792 1.549709 2.560437 3.943297 5.094999 17 H 3.479315 2.158157 2.677676 4.115255 5.000075 18 H 2.791724 2.176439 2.836165 4.285004 5.393927 19 C 3.126955 2.600984 3.956318 5.169081 6.419203 20 H 4.143177 3.535925 4.720092 6.053996 7.204595 21 H 2.897081 2.942594 4.396471 5.488206 6.866434 22 H 3.430250 2.817305 4.218468 5.240682 6.463964 23 O 2.352584 1.442822 2.440830 2.916389 4.141588 24 H 3.205977 1.962578 2.563223 3.142000 4.080622 25 H 1.093401 2.167863 3.522455 4.046190 5.569945 26 H 1.094655 2.182314 2.882572 3.520536 4.948564 27 H 1.093340 2.176089 2.801472 2.708461 4.219759 6 7 8 9 10 6 H 0.000000 7 H 1.765567 0.000000 8 H 1.768981 1.769017 0.000000 9 H 2.491066 3.086021 2.515861 0.000000 10 H 2.491508 2.540884 3.080025 1.759468 0.000000 11 C 4.174251 2.956698 3.674333 3.463265 2.687838 12 H 3.790440 2.259207 3.337501 3.783122 2.884437 13 H 4.520728 3.469832 4.408339 3.747621 2.572142 14 H 5.155915 3.838165 4.406361 4.327615 3.746843 15 H 3.694980 2.971138 2.491671 2.588674 3.047914 16 C 6.021502 5.381366 5.131356 4.093923 4.388092 17 H 5.995779 5.257606 4.821465 4.296197 4.770493 18 H 6.352764 5.475910 5.559082 4.661590 4.549937 19 C 7.268008 6.818734 6.414941 5.080150 5.562878 20 H 8.116962 7.522250 7.122371 6.038271 6.489775 21 H 7.646480 7.254671 7.013657 5.392747 5.681351 22 H 7.237202 7.016812 6.357416 4.933784 5.738452 23 O 4.778244 4.883991 4.120318 2.405357 3.534543 24 H 4.790247 4.821694 3.807634 2.687308 3.978887 25 H 6.124201 6.071231 5.971043 3.838113 3.962566 26 H 5.584953 5.152873 5.541876 3.803165 3.184858 27 H 4.607386 4.746531 4.828800 2.563545 2.366979 11 12 13 14 15 11 C 0.000000 12 H 1.095217 0.000000 13 H 1.096696 1.764504 0.000000 14 H 1.094273 1.760608 1.772041 0.000000 15 H 2.141624 2.507386 3.070297 2.475086 0.000000 16 C 3.061545 4.058104 3.447294 2.753782 2.717455 17 H 3.221290 4.034256 3.900222 2.784464 2.374563 18 H 2.746957 3.766387 2.976521 2.196914 3.147471 19 C 4.548815 5.574735 4.780849 4.216291 4.098418 20 H 5.133307 6.116927 5.432658 4.588705 4.714843 21 H 4.867007 5.948484 4.852072 4.610801 4.773469 22 H 5.115781 6.090993 5.421278 4.925257 4.248949 23 O 3.833246 4.617383 4.198090 4.181836 2.620043 24 H 3.989258 4.656330 4.576535 4.235237 2.312915 25 H 4.199846 5.213031 3.920355 4.477812 4.284741 26 H 2.933648 3.922572 2.349937 3.269222 3.862462 27 H 3.540747 4.336608 3.177986 4.224520 3.764244 16 17 18 19 20 16 C 0.000000 17 H 1.101531 0.000000 18 H 1.096245 1.753948 0.000000 19 C 1.533250 2.159051 2.159089 0.000000 20 H 2.173660 2.446750 2.522267 1.095866 0.000000 21 H 2.190825 3.081545 2.496034 1.095256 1.765444 22 H 2.178612 2.559895 3.074104 1.093862 1.776029 23 O 2.434489 2.740477 3.378766 2.924793 3.895588 24 H 2.587766 2.480529 3.596589 3.160292 3.953844 25 H 2.793829 3.803921 3.150086 2.787950 3.824737 26 H 2.807623 3.780366 2.605640 3.494977 4.361421 27 H 3.502503 4.311995 3.796024 4.117354 5.168184 21 22 23 24 25 21 H 0.000000 22 H 1.767867 0.000000 23 O 3.376678 2.563782 0.000000 24 H 3.863324 2.718802 0.971662 0.000000 25 H 2.294510 2.977144 2.569813 3.472746 0.000000 26 H 3.134653 4.071817 3.329167 4.085468 1.773538 27 H 3.899028 4.247267 2.617722 3.503897 1.763512 26 27 26 H 0.000000 27 H 1.776724 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831697 -0.336013 1.619131 2 6 0 0.618283 -0.200087 0.108099 3 6 0 -0.797130 0.360661 -0.254545 4 6 0 -1.936571 -0.538906 0.276291 5 6 0 -3.257556 -0.385609 -0.487938 6 1 0 -4.025599 -1.050597 -0.076467 7 1 0 -3.651315 0.636300 -0.439118 8 1 0 -3.133364 -0.641003 -1.548012 9 1 0 -1.610005 -1.582586 0.219007 10 1 0 -2.109528 -0.321086 1.339195 11 6 0 -1.011619 1.828007 0.155780 12 1 0 -2.016147 2.163013 -0.123853 13 1 0 -0.917049 1.955808 1.240891 14 1 0 -0.301277 2.506107 -0.326950 15 1 0 -0.843235 0.322049 -1.357591 16 6 0 1.728901 0.658731 -0.548069 17 1 0 1.471710 0.785801 -1.611589 18 1 0 1.717205 1.665357 -0.114109 19 6 0 3.144634 0.079350 -0.443791 20 1 0 3.847157 0.677208 -1.035356 21 1 0 3.508147 0.075445 0.589374 22 1 0 3.173561 -0.950708 -0.810775 23 8 0 0.715968 -1.549581 -0.392960 24 1 0 0.568640 -1.509933 -1.352569 25 1 0 1.791925 -0.817602 1.822996 26 1 0 0.826551 0.642125 2.110547 27 1 0 0.051039 -0.955857 2.068305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6238319 0.9378944 0.8590832 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.4389878452 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.52D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 0.000030 -0.000036 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -390.918551241 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 -0.000019812 0.000012846 -0.000055536 2 6 -0.000039696 -0.000035470 -0.000006243 3 6 0.000049367 0.000019720 -0.000009241 4 6 0.000023934 -0.000007585 0.000040659 5 6 -0.000001593 0.000014644 -0.000019360 6 1 0.000008314 -0.000006108 -0.000006765 7 1 0.000007952 0.000044327 -0.000011128 8 1 0.000000422 0.000012474 0.000017354 9 1 -0.000022007 -0.000013614 0.000012949 10 1 0.000013121 0.000007139 -0.000011777 11 6 -0.000025226 0.000009957 0.000017046 12 1 0.000022417 -0.000011124 -0.000003824 13 1 -0.000001619 -0.000003997 -0.000043440 14 1 -0.000017895 0.000004324 -0.000010596 15 1 0.000002314 0.000015508 0.000014899 16 6 -0.000048228 -0.000022494 0.000017986 17 1 -0.000000255 0.000003710 0.000017639 18 1 0.000015785 0.000014453 -0.000030635 19 6 0.000025551 0.000021325 0.000046108 20 1 0.000006576 0.000007667 0.000003151 21 1 -0.000018816 -0.000024074 -0.000028069 22 1 -0.000006524 -0.000034126 -0.000003688 23 8 0.000008758 0.000026837 -0.000013846 24 1 0.000020725 -0.000006295 0.000048640 25 1 -0.000012305 -0.000014777 0.000003171 26 1 0.000003042 -0.000001595 -0.000009165 27 1 0.000005696 -0.000033673 0.000023712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055536 RMS 0.000021644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048700 RMS 0.000012895 Search for a local minimum. Step number 9 out of a maximum of 151 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 5 6 7 8 9 DE= -1.04D-06 DEPred=-6.94D-07 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.4270D+00 5.9572D-02 Trust test= 1.50D+00 RLast= 1.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00141 0.00220 0.00231 0.00264 0.00295 Eigenvalues --- 0.00400 0.00544 0.00689 0.03217 0.03347 Eigenvalues --- 0.03458 0.04222 0.04714 0.04749 0.04989 Eigenvalues --- 0.05165 0.05294 0.05304 0.05353 0.05429 Eigenvalues --- 0.05464 0.05481 0.05514 0.05593 0.06579 Eigenvalues --- 0.08103 0.08392 0.08830 0.12265 0.12473 Eigenvalues --- 0.14999 0.15591 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16015 Eigenvalues --- 0.16036 0.16085 0.16362 0.16758 0.17362 Eigenvalues --- 0.18671 0.20255 0.21963 0.23171 0.27457 Eigenvalues --- 0.27861 0.28088 0.28729 0.28799 0.29402 Eigenvalues --- 0.29864 0.31825 0.31978 0.32016 0.32079 Eigenvalues --- 0.32089 0.32130 0.32155 0.32190 0.32229 Eigenvalues --- 0.32277 0.32301 0.32311 0.32370 0.32438 Eigenvalues --- 0.32529 0.32609 0.37214 0.41679 0.57267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.16148461D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02680 0.01538 -0.04623 -0.01779 0.02184 Iteration 1 RMS(Cart)= 0.00103302 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89519 0.00005 0.00000 0.00016 0.00017 2.89536 R2 2.06623 0.00001 -0.00003 0.00004 0.00001 2.06624 R3 2.06860 0.00002 -0.00002 0.00005 0.00002 2.06862 R4 2.06611 0.00001 -0.00002 0.00004 0.00002 2.06613 R5 2.95749 0.00004 0.00001 0.00013 0.00014 2.95763 R6 2.92853 0.00001 0.00007 0.00004 0.00012 2.92864 R7 2.72654 -0.00002 -0.00004 -0.00010 -0.00014 2.72639 R8 2.92104 0.00000 -0.00001 0.00000 -0.00001 2.92103 R9 2.90765 -0.00002 -0.00002 -0.00005 -0.00007 2.90758 R10 2.08755 0.00002 -0.00002 0.00005 0.00003 2.08758 R11 2.89846 -0.00003 0.00001 -0.00008 -0.00007 2.89840 R12 2.06940 0.00003 -0.00005 0.00010 0.00005 2.06945 R13 2.07623 0.00002 -0.00002 0.00005 0.00003 2.07625 R14 2.07130 0.00002 -0.00003 0.00006 0.00003 2.07133 R15 2.07158 0.00003 -0.00003 0.00008 0.00004 2.07162 R16 2.07389 0.00002 -0.00002 0.00005 0.00003 2.07392 R17 2.06966 0.00003 -0.00004 0.00008 0.00004 2.06970 R18 2.07245 0.00003 -0.00002 0.00008 0.00006 2.07251 R19 2.06788 0.00001 -0.00003 0.00003 0.00000 2.06788 R20 2.08159 0.00002 -0.00003 0.00006 0.00002 2.08162 R21 2.07160 0.00003 -0.00005 0.00010 0.00005 2.07165 R22 2.89742 -0.00002 0.00000 -0.00006 -0.00006 2.89736 R23 2.07089 0.00001 -0.00002 0.00003 0.00001 2.07089 R24 2.06973 0.00003 -0.00004 0.00010 0.00006 2.06979 R25 2.06710 0.00002 -0.00004 0.00008 0.00003 2.06713 R26 1.83618 0.00004 0.00006 0.00003 0.00009 1.83627 A1 1.92335 0.00001 0.00002 0.00004 0.00006 1.92341 A2 1.94210 0.00001 -0.00004 0.00007 0.00003 1.94212 A3 1.93481 -0.00004 -0.00004 -0.00017 -0.00020 1.93460 A4 1.89019 0.00000 0.00003 0.00002 0.00006 1.89025 A5 1.87627 0.00001 0.00003 0.00000 0.00003 1.87630 A6 1.89525 0.00001 0.00000 0.00004 0.00004 1.89530 A7 1.96742 0.00000 -0.00003 0.00006 0.00003 1.96745 A8 1.94651 0.00001 -0.00001 -0.00001 -0.00002 1.94649 A9 1.82358 0.00001 -0.00001 0.00014 0.00012 1.82370 A10 1.92994 0.00000 -0.00004 -0.00009 -0.00012 1.92982 A11 1.89218 -0.00001 0.00002 -0.00006 -0.00004 1.89214 A12 1.89945 0.00000 0.00008 -0.00003 0.00005 1.89950 A13 1.95906 0.00000 -0.00006 0.00010 0.00004 1.95910 A14 1.98884 0.00001 -0.00003 0.00008 0.00005 1.98889 A15 1.83029 0.00000 -0.00002 -0.00002 -0.00004 1.83025 A16 1.93976 0.00000 0.00004 0.00002 0.00006 1.93982 A17 1.86691 0.00000 0.00004 -0.00004 0.00001 1.86691 A18 1.86899 -0.00001 0.00003 -0.00017 -0.00014 1.86885 A19 1.98842 0.00000 0.00003 -0.00001 0.00002 1.98844 A20 1.89321 -0.00001 -0.00006 0.00003 -0.00002 1.89319 A21 1.91017 0.00000 0.00000 -0.00007 -0.00007 1.91010 A22 1.90289 0.00001 0.00005 0.00013 0.00018 1.90308 A23 1.90354 -0.00001 0.00000 -0.00014 -0.00015 1.90339 A24 1.86137 0.00000 -0.00002 0.00006 0.00004 1.86141 A25 1.93457 -0.00001 -0.00002 -0.00003 -0.00004 1.93453 A26 1.96095 -0.00002 -0.00001 -0.00012 -0.00012 1.96083 A27 1.93967 0.00000 0.00001 -0.00001 0.00000 1.93967 A28 1.87250 0.00002 0.00002 0.00008 0.00010 1.87261 A29 1.87625 0.00001 0.00001 0.00004 0.00004 1.87629 A30 1.87612 0.00001 -0.00001 0.00004 0.00003 1.87615 A31 1.92994 -0.00002 -0.00005 -0.00010 -0.00014 1.92980 A32 1.94225 0.00000 0.00000 -0.00002 -0.00002 1.94223 A33 1.96365 -0.00001 -0.00001 -0.00005 -0.00007 1.96359 A34 1.87137 0.00001 0.00000 0.00002 0.00002 1.87140 A35 1.86838 0.00002 0.00007 0.00009 0.00016 1.86854 A36 1.88419 0.00001 -0.00002 0.00008 0.00006 1.88425 A37 1.88116 0.00000 0.00006 0.00006 0.00013 1.88128 A38 1.91093 -0.00002 -0.00008 -0.00015 -0.00023 1.91071 A39 2.00813 0.00002 0.00003 0.00002 0.00004 2.00817 A40 1.84812 0.00001 -0.00002 0.00010 0.00007 1.84819 A41 1.90164 -0.00001 -0.00002 -0.00002 -0.00004 1.90160 A42 1.90701 0.00000 0.00002 0.00001 0.00003 1.90704 A43 1.92737 -0.00002 -0.00002 -0.00008 -0.00010 1.92727 A44 1.95192 0.00001 0.00001 0.00006 0.00007 1.95199 A45 1.93632 0.00000 0.00005 0.00003 0.00008 1.93640 A46 1.87380 0.00000 0.00003 0.00003 0.00007 1.87387 A47 1.89197 0.00001 0.00001 0.00011 0.00012 1.89209 A48 1.88004 -0.00002 -0.00008 -0.00015 -0.00023 1.87981 A49 1.86977 0.00000 0.00002 0.00005 0.00007 1.86984 D1 3.04821 0.00000 0.00034 0.00086 0.00120 3.04941 D2 -1.05178 0.00000 0.00025 0.00078 0.00104 -1.05075 D3 0.99729 0.00000 0.00033 0.00082 0.00115 0.99844 D4 -1.13793 0.00001 0.00036 0.00096 0.00132 -1.13660 D5 1.04527 0.00000 0.00028 0.00088 0.00116 1.04643 D6 3.09434 0.00001 0.00036 0.00092 0.00128 3.09562 D7 0.97322 0.00000 0.00031 0.00094 0.00125 0.97448 D8 -3.12677 0.00000 0.00023 0.00086 0.00109 -3.12568 D9 -1.07770 0.00001 0.00031 0.00090 0.00121 -1.07649 D10 -1.03765 0.00000 -0.00009 -0.00001 -0.00009 -1.03775 D11 1.18677 0.00000 -0.00011 0.00018 0.00007 1.18684 D12 -3.05824 0.00000 -0.00010 0.00000 -0.00010 -3.05834 D13 3.05335 0.00000 -0.00002 0.00003 0.00001 3.05336 D14 -1.00542 0.00000 -0.00005 0.00022 0.00017 -1.00524 D15 1.03276 -0.00001 -0.00003 0.00004 0.00001 1.03277 D16 0.97234 0.00000 -0.00011 0.00016 0.00005 0.97239 D17 -3.08643 0.00001 -0.00013 0.00034 0.00021 -3.08622 D18 -1.04825 0.00000 -0.00012 0.00016 0.00004 -1.04820 D19 -3.06105 0.00000 0.00045 0.00029 0.00074 -3.06031 D20 -1.05847 0.00000 0.00042 0.00036 0.00077 -1.05770 D21 1.09682 0.00000 0.00041 0.00026 0.00067 1.09749 D22 -0.85714 0.00001 0.00037 0.00029 0.00067 -0.85648 D23 1.14544 0.00000 0.00034 0.00036 0.00070 1.14614 D24 -2.98246 0.00001 0.00033 0.00026 0.00060 -2.98186 D25 1.21947 -0.00001 0.00043 0.00015 0.00057 1.22004 D26 -3.06114 -0.00001 0.00040 0.00021 0.00061 -3.06053 D27 -0.90585 -0.00001 0.00039 0.00012 0.00050 -0.90534 D28 3.12311 -0.00001 0.00021 -0.00146 -0.00125 3.12185 D29 1.02118 -0.00001 0.00024 -0.00157 -0.00133 1.01984 D30 -1.07891 0.00000 0.00023 -0.00142 -0.00119 -1.08010 D31 -2.73374 -0.00001 -0.00045 -0.00125 -0.00171 -2.73545 D32 -0.61106 0.00000 -0.00041 -0.00106 -0.00148 -0.61253 D33 1.41342 0.00000 -0.00047 -0.00101 -0.00148 1.41194 D34 1.29912 -0.00002 -0.00040 -0.00146 -0.00186 1.29726 D35 -2.86138 -0.00001 -0.00036 -0.00127 -0.00163 -2.86301 D36 -0.83691 0.00000 -0.00041 -0.00122 -0.00163 -0.83854 D37 -0.73541 -0.00001 -0.00048 -0.00125 -0.00173 -0.73714 D38 1.38727 0.00000 -0.00044 -0.00105 -0.00150 1.38577 D39 -2.87144 0.00000 -0.00050 -0.00100 -0.00150 -2.87294 D40 3.14066 0.00000 -0.00023 -0.00037 -0.00060 3.14007 D41 -1.06463 0.00000 -0.00025 -0.00043 -0.00067 -1.06531 D42 1.05250 0.00000 -0.00028 -0.00038 -0.00066 1.05184 D43 -0.90818 0.00000 -0.00030 -0.00015 -0.00045 -0.90863 D44 1.16971 0.00000 -0.00032 -0.00020 -0.00052 1.16918 D45 -2.99634 0.00000 -0.00035 -0.00016 -0.00051 -2.99685 D46 1.12507 0.00000 -0.00021 -0.00029 -0.00049 1.12458 D47 -3.08022 0.00000 -0.00023 -0.00034 -0.00057 -3.08079 D48 -0.96309 0.00000 -0.00026 -0.00030 -0.00055 -0.96364 D49 3.13302 0.00000 -0.00015 0.00024 0.00009 3.13311 D50 -1.05535 0.00000 -0.00014 0.00025 0.00011 -1.05524 D51 1.04765 0.00000 -0.00015 0.00022 0.00007 1.04772 D52 1.01570 0.00000 -0.00012 0.00010 -0.00002 1.01568 D53 3.11052 0.00000 -0.00011 0.00011 0.00000 3.11051 D54 -1.06966 0.00000 -0.00013 0.00008 -0.00005 -1.06971 D55 -1.01050 0.00000 -0.00013 0.00003 -0.00009 -1.01059 D56 1.08431 0.00000 -0.00012 0.00004 -0.00007 1.08424 D57 -3.09587 -0.00001 -0.00013 0.00001 -0.00012 -3.09598 D58 3.01863 0.00001 0.00055 0.00052 0.00107 3.01970 D59 -1.17904 0.00001 0.00059 0.00054 0.00113 -1.17791 D60 0.92047 0.00000 0.00052 0.00042 0.00094 0.92141 D61 0.90444 0.00000 0.00047 0.00044 0.00091 0.90535 D62 2.98996 0.00000 0.00050 0.00047 0.00097 2.99092 D63 -1.19372 -0.00001 0.00044 0.00034 0.00078 -1.19295 D64 -1.10719 0.00000 0.00049 0.00034 0.00083 -1.10636 D65 0.97833 0.00000 0.00053 0.00036 0.00089 0.97922 D66 3.07784 -0.00001 0.00046 0.00024 0.00070 3.07853 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003728 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-1.205452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032092 0.018081 0.006304 2 6 0 0.006757 0.014159 1.537963 3 6 0 1.464686 0.051961 2.105927 4 6 0 2.307020 -1.156246 1.636855 5 6 0 3.489770 -1.484602 2.556486 6 1 0 4.045582 -2.352064 2.182292 7 1 0 4.199229 -0.652687 2.636249 8 1 0 3.147332 -1.724631 3.571160 9 1 0 1.651932 -2.031344 1.571141 10 1 0 2.683295 -0.967737 0.621948 11 6 0 2.202200 1.377065 1.846054 12 1 0 3.212956 1.343778 2.266550 13 1 0 2.303746 1.572029 0.771583 14 1 0 1.694536 2.234609 2.298085 15 1 0 1.345211 -0.043668 3.199977 16 6 0 -0.838855 1.169500 2.131189 17 1 0 -0.700696 1.160942 3.224001 18 1 0 -0.438978 2.129935 1.785540 19 6 0 -2.338364 1.103780 1.818273 20 1 0 -2.878938 1.879751 2.371968 21 1 0 -2.539686 1.261787 0.753306 22 1 0 -2.753162 0.129974 2.094350 23 8 0 -0.595210 -1.242782 1.911127 24 1 0 -0.573758 -1.293631 2.881270 25 1 0 -1.060167 -0.103229 -0.345664 26 1 0 0.361501 0.955859 -0.398608 27 1 0 0.554467 -0.810401 -0.399874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532157 0.000000 3 C 2.578742 1.565110 0.000000 4 C 3.083697 2.582796 1.545742 0.000000 5 C 4.600543 3.926201 2.581665 1.533766 0.000000 6 H 5.194221 4.725069 3.527915 2.179468 1.096101 7 H 5.026989 4.384944 2.873237 2.198367 1.096256 8 H 5.084681 4.125590 2.852102 2.184198 1.097470 9 H 3.079739 2.625221 2.158985 1.095104 2.155801 10 H 2.953672 2.994505 2.174163 1.098706 2.158701 11 C 3.197434 2.602385 1.538623 2.544095 3.217404 12 H 4.170914 3.546609 2.179687 2.732646 2.856645 13 H 2.908015 2.879316 2.189772 2.862200 3.733031 14 H 3.625811 2.890810 2.203113 3.508598 4.137894 15 H 3.478553 2.134735 1.104702 2.146219 2.662612 16 C 2.547896 1.549771 2.560437 3.943347 5.095305 17 H 3.479474 2.158315 2.677463 4.115184 5.000448 18 H 2.791266 2.176346 2.836294 4.285043 5.393913 19 C 3.127437 2.601045 3.956293 5.169160 6.419643 20 H 4.143273 3.535990 4.720028 6.054075 7.205092 21 H 2.897040 2.942216 4.396392 5.487996 6.866473 22 H 3.431717 2.817824 4.218586 5.241098 6.464877 23 O 2.352706 1.442746 2.440795 2.916445 4.142708 24 H 3.206154 1.962596 2.562621 3.141070 4.080957 25 H 1.093405 2.167985 3.522679 4.046872 5.570690 26 H 1.094668 2.182419 2.882143 3.519821 4.947171 27 H 1.093350 2.176029 2.802001 2.709117 4.220263 6 7 8 9 10 6 H 0.000000 7 H 1.765664 0.000000 8 H 1.769033 1.769070 0.000000 9 H 2.491169 3.086077 2.516023 0.000000 10 H 2.491357 2.540615 3.079947 1.759527 0.000000 11 C 4.173429 2.955067 3.672844 3.463470 2.688491 12 H 3.789408 2.257273 3.334883 3.783098 2.885889 13 H 4.519136 3.466871 4.406499 3.748126 2.572325 14 H 5.155423 3.837228 4.405329 4.327657 3.747279 15 H 3.695453 2.972223 2.492198 2.588057 3.048050 16 C 6.021772 5.381240 5.132173 4.094274 4.387611 17 H 5.996125 5.257752 4.822278 4.296218 4.770046 18 H 6.352716 5.475368 5.559473 4.661986 4.549517 19 C 7.268433 6.818678 6.416025 5.080604 5.562322 20 H 8.117462 7.522202 7.123592 6.038772 6.489159 21 H 7.646415 7.254217 7.014355 5.392887 5.680454 22 H 7.238174 7.017261 6.358959 4.934562 5.738292 23 O 4.779224 4.884737 4.122440 2.405633 3.533585 24 H 4.790318 4.822058 3.808966 2.685955 3.977328 25 H 6.125070 6.070828 5.972730 3.840214 3.961963 26 H 5.583534 5.150334 5.541204 3.803749 3.183156 27 H 4.607840 4.746284 4.829894 2.565157 2.366597 11 12 13 14 15 11 C 0.000000 12 H 1.095240 0.000000 13 H 1.096727 1.764564 0.000000 14 H 1.094274 1.760731 1.772106 0.000000 15 H 2.141500 2.506942 3.070239 2.475073 0.000000 16 C 3.061439 4.057816 3.447681 2.753250 2.717394 17 H 3.220598 4.033213 3.900002 2.783382 2.374320 18 H 2.747053 3.766436 2.976896 2.196712 3.147779 19 C 4.548866 5.574558 4.781632 4.215836 4.098106 20 H 5.132956 6.116334 5.432876 4.587815 4.714719 21 H 4.867533 5.948909 4.853393 4.611005 4.773138 22 H 5.115907 6.090775 5.422320 4.924735 4.248439 23 O 3.833190 4.617223 4.198294 4.181498 2.619971 24 H 3.988763 4.655427 4.576332 4.234824 2.312233 25 H 4.199755 5.213163 3.920541 4.476973 4.284970 26 H 2.933275 3.922289 2.349751 3.268691 3.862196 27 H 3.541783 4.337957 3.179349 4.225024 3.764583 16 17 18 19 20 16 C 0.000000 17 H 1.101544 0.000000 18 H 1.096271 1.754028 0.000000 19 C 1.533219 2.159004 2.159104 0.000000 20 H 2.173561 2.446913 2.521882 1.095869 0.000000 21 H 2.190869 3.081622 2.496430 1.095287 1.765514 22 H 2.178656 2.559614 3.074191 1.093880 1.776122 23 O 2.434522 2.740923 3.378668 2.924647 3.895895 24 H 2.588418 2.481633 3.597164 3.160913 3.955198 25 H 2.793496 3.803927 3.148798 2.788061 3.824352 26 H 2.808269 3.780691 2.605710 3.496529 4.362352 27 H 3.502519 4.312088 3.795859 4.117370 5.168007 21 22 23 24 25 21 H 0.000000 22 H 1.767759 0.000000 23 O 3.375560 2.564135 0.000000 24 H 3.863064 2.719503 0.971712 0.000000 25 H 2.293465 2.978974 2.570578 3.473724 0.000000 26 H 3.136460 4.074071 3.329294 4.085648 1.773587 27 H 3.898406 4.248044 2.617143 3.503186 1.763540 26 27 26 H 0.000000 27 H 1.776770 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831603 -0.337133 1.619171 2 6 0 0.618454 -0.200287 0.108097 3 6 0 -0.797068 0.360393 -0.254542 4 6 0 -1.936464 -0.539793 0.275327 5 6 0 -3.257913 -0.384527 -0.487630 6 1 0 -4.025904 -1.050003 -0.076815 7 1 0 -3.651113 0.637510 -0.436538 8 1 0 -3.134587 -0.637956 -1.548293 9 1 0 -1.610205 -1.583481 0.215967 10 1 0 -2.108695 -0.323782 1.338733 11 6 0 -1.012022 1.827423 0.156528 12 1 0 -2.016413 2.162372 -0.123758 13 1 0 -0.918396 1.954519 1.241835 14 1 0 -0.301296 2.505836 -0.325198 15 1 0 -0.842829 0.322540 -1.357646 16 6 0 1.728943 0.659432 -0.547257 17 1 0 1.471670 0.787837 -1.610612 18 1 0 1.717084 1.665482 -0.111904 19 6 0 3.144743 0.080137 -0.443870 20 1 0 3.847206 0.679481 -1.034006 21 1 0 3.508048 0.074007 0.589389 22 1 0 3.174036 -0.949191 -0.812921 23 8 0 0.716575 -1.549302 -0.393947 24 1 0 0.568281 -1.509173 -1.353438 25 1 0 1.792438 -0.817530 1.823011 26 1 0 0.824805 0.640591 2.111418 27 1 0 0.051613 -0.958517 2.067402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6242073 0.9377916 0.8590187 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.4332550146 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.52D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000401 0.000010 -0.000043 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -390.918551981 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 -0.000006725 -0.000009829 -0.000003794 2 6 -0.000013267 0.000010565 0.000009445 3 6 0.000023101 0.000008777 -0.000009970 4 6 0.000011796 0.000013660 0.000013659 5 6 0.000000363 0.000008586 -0.000000665 6 1 0.000008264 0.000004649 0.000002581 7 1 0.000006596 0.000013391 -0.000009490 8 1 0.000009855 0.000013316 0.000012238 9 1 -0.000007151 -0.000002195 0.000010117 10 1 0.000000365 0.000000020 -0.000009496 11 6 -0.000008614 0.000002418 -0.000007485 12 1 0.000001313 0.000015791 -0.000012702 13 1 -0.000001912 0.000001146 -0.000024759 14 1 -0.000003157 0.000004833 -0.000011976 15 1 -0.000000699 0.000005994 0.000010105 16 6 -0.000014877 -0.000024609 -0.000010350 17 1 0.000004781 0.000002511 0.000003707 18 1 -0.000001133 0.000010845 -0.000015880 19 6 0.000010727 0.000005835 0.000018684 20 1 -0.000003691 -0.000002569 -0.000000345 21 1 -0.000010783 -0.000008174 -0.000008451 22 1 0.000000994 -0.000020548 0.000010244 23 8 -0.000006363 -0.000012538 0.000018021 24 1 0.000012614 0.000007476 -0.000000532 25 1 -0.000008161 -0.000016185 0.000001968 26 1 -0.000005661 -0.000008805 -0.000001367 27 1 0.000001424 -0.000024362 0.000016494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024759 RMS 0.000010595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024701 RMS 0.000006535 Search for a local minimum. Step number 10 out of a maximum of 151 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 5 6 7 8 9 10 DE= -7.40D-07 DEPred=-1.21D-07 R= 6.14D+00 Trust test= 6.14D+00 RLast= 7.49D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00132 0.00224 0.00231 0.00264 0.00328 Eigenvalues --- 0.00390 0.00497 0.00695 0.03256 0.03389 Eigenvalues --- 0.03502 0.04280 0.04709 0.04759 0.05006 Eigenvalues --- 0.05173 0.05295 0.05308 0.05374 0.05439 Eigenvalues --- 0.05465 0.05501 0.05511 0.05582 0.06600 Eigenvalues --- 0.08124 0.08399 0.08858 0.12146 0.12539 Eigenvalues --- 0.14994 0.15222 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16009 0.16027 Eigenvalues --- 0.16041 0.16155 0.16448 0.16766 0.17981 Eigenvalues --- 0.18815 0.20435 0.22159 0.23167 0.27602 Eigenvalues --- 0.27985 0.28205 0.28741 0.28789 0.29717 Eigenvalues --- 0.29988 0.31801 0.31983 0.32016 0.32079 Eigenvalues --- 0.32095 0.32133 0.32169 0.32201 0.32230 Eigenvalues --- 0.32294 0.32299 0.32312 0.32410 0.32461 Eigenvalues --- 0.32591 0.32657 0.35691 0.41579 0.58450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.33812194D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01077 0.02944 -0.07955 0.02359 0.01575 Iteration 1 RMS(Cart)= 0.00038091 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89536 0.00000 0.00002 0.00000 0.00002 2.89538 R2 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 R3 2.06862 0.00000 0.00000 0.00000 0.00000 2.06863 R4 2.06613 0.00001 0.00000 0.00001 0.00001 2.06615 R5 2.95763 0.00001 0.00005 0.00000 0.00006 2.95769 R6 2.92864 -0.00001 0.00000 -0.00001 -0.00001 2.92863 R7 2.72639 0.00001 0.00000 -0.00001 -0.00001 2.72638 R8 2.92103 0.00000 0.00000 -0.00001 0.00000 2.92103 R9 2.90758 0.00001 0.00001 -0.00002 0.00000 2.90757 R10 2.08758 0.00001 0.00000 0.00004 0.00004 2.08762 R11 2.89840 0.00000 0.00000 -0.00001 -0.00001 2.89839 R12 2.06945 0.00001 0.00000 0.00002 0.00002 2.06947 R13 2.07625 0.00001 0.00000 0.00002 0.00002 2.07628 R14 2.07133 0.00001 0.00001 0.00000 0.00001 2.07134 R15 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R16 2.07392 0.00001 0.00001 0.00001 0.00002 2.07394 R17 2.06970 0.00000 0.00000 0.00000 0.00000 2.06971 R18 2.07251 0.00001 0.00001 0.00003 0.00004 2.07255 R19 2.06788 0.00000 0.00000 -0.00001 0.00000 2.06787 R20 2.08162 0.00001 0.00000 0.00001 0.00001 2.08163 R21 2.07165 0.00002 0.00001 0.00003 0.00004 2.07169 R22 2.89736 -0.00001 -0.00001 -0.00002 -0.00003 2.89733 R23 2.07089 0.00000 0.00000 -0.00001 0.00000 2.07089 R24 2.06979 0.00001 0.00001 0.00002 0.00003 2.06983 R25 2.06713 0.00001 0.00001 0.00002 0.00003 2.06716 R26 1.83627 -0.00001 0.00001 0.00000 0.00001 1.83628 A1 1.92341 0.00001 0.00001 0.00006 0.00007 1.92348 A2 1.94212 0.00000 0.00001 -0.00002 -0.00002 1.94211 A3 1.93460 -0.00002 -0.00004 -0.00013 -0.00017 1.93444 A4 1.89025 0.00000 0.00001 0.00003 0.00004 1.89029 A5 1.87630 0.00001 0.00001 0.00002 0.00003 1.87632 A6 1.89530 0.00001 0.00001 0.00004 0.00005 1.89535 A7 1.96745 -0.00001 0.00003 -0.00009 -0.00006 1.96738 A8 1.94649 0.00001 0.00000 0.00010 0.00010 1.94659 A9 1.82370 0.00000 -0.00001 -0.00001 -0.00002 1.82368 A10 1.92982 0.00000 0.00000 0.00000 0.00000 1.92981 A11 1.89214 0.00000 0.00001 -0.00004 -0.00002 1.89212 A12 1.89950 0.00000 -0.00003 0.00003 0.00000 1.89950 A13 1.95910 -0.00002 0.00000 -0.00012 -0.00012 1.95898 A14 1.98889 0.00000 0.00003 -0.00004 -0.00001 1.98887 A15 1.83025 0.00000 -0.00003 -0.00001 -0.00004 1.83021 A16 1.93982 0.00002 0.00003 0.00008 0.00010 1.93992 A17 1.86691 0.00000 -0.00003 0.00007 0.00004 1.86695 A18 1.86885 0.00000 -0.00002 0.00005 0.00003 1.86889 A19 1.98844 0.00002 0.00002 0.00009 0.00012 1.98856 A20 1.89319 -0.00001 -0.00003 -0.00011 -0.00013 1.89305 A21 1.91010 -0.00001 -0.00001 0.00001 0.00001 1.91011 A22 1.90308 0.00000 0.00001 0.00000 0.00001 1.90309 A23 1.90339 -0.00001 0.00000 0.00001 0.00001 1.90340 A24 1.86141 0.00000 0.00000 -0.00001 -0.00001 1.86140 A25 1.93453 0.00000 -0.00001 -0.00003 -0.00004 1.93450 A26 1.96083 0.00000 -0.00001 -0.00002 -0.00003 1.96080 A27 1.93967 0.00001 0.00000 0.00004 0.00004 1.93971 A28 1.87261 0.00000 0.00001 0.00000 0.00001 1.87261 A29 1.87629 0.00000 0.00000 -0.00001 0.00000 1.87629 A30 1.87615 0.00000 0.00000 0.00002 0.00002 1.87618 A31 1.92980 0.00001 0.00000 0.00001 0.00001 1.92980 A32 1.94223 0.00000 0.00000 0.00002 0.00002 1.94226 A33 1.96359 0.00000 0.00000 -0.00005 -0.00005 1.96353 A34 1.87140 0.00000 0.00000 0.00000 0.00000 1.87140 A35 1.86854 0.00000 0.00001 0.00000 0.00000 1.86854 A36 1.88425 0.00000 0.00000 0.00002 0.00002 1.88427 A37 1.88128 -0.00001 0.00000 -0.00004 -0.00004 1.88124 A38 1.91071 0.00000 -0.00001 -0.00001 -0.00003 1.91068 A39 2.00817 0.00001 0.00000 0.00004 0.00004 2.00821 A40 1.84819 0.00000 0.00001 0.00001 0.00002 1.84821 A41 1.90160 0.00000 -0.00001 -0.00002 -0.00002 1.90158 A42 1.90704 0.00000 0.00001 0.00002 0.00003 1.90707 A43 1.92727 0.00000 -0.00001 0.00000 0.00000 1.92726 A44 1.95199 0.00000 0.00000 0.00003 0.00003 1.95202 A45 1.93640 -0.00001 0.00000 -0.00003 -0.00003 1.93637 A46 1.87387 0.00000 0.00001 -0.00002 -0.00001 1.87386 A47 1.89209 0.00000 0.00001 0.00004 0.00005 1.89214 A48 1.87981 0.00000 -0.00002 -0.00003 -0.00005 1.87976 A49 1.86984 -0.00001 0.00000 -0.00005 -0.00005 1.86979 D1 3.04941 0.00000 0.00015 0.00034 0.00049 3.04989 D2 -1.05075 0.00000 0.00017 0.00035 0.00051 -1.05023 D3 0.99844 0.00000 0.00012 0.00043 0.00056 0.99900 D4 -1.13660 0.00000 0.00017 0.00040 0.00057 -1.13603 D5 1.04643 0.00000 0.00019 0.00041 0.00060 1.04703 D6 3.09562 0.00000 0.00014 0.00050 0.00064 3.09626 D7 0.97448 0.00000 0.00016 0.00036 0.00051 0.97499 D8 -3.12568 0.00000 0.00018 0.00036 0.00054 -3.12514 D9 -1.07649 0.00000 0.00013 0.00045 0.00058 -1.07590 D10 -1.03775 0.00000 -0.00003 0.00015 0.00012 -1.03762 D11 1.18684 0.00001 0.00004 0.00011 0.00015 1.18699 D12 -3.05834 0.00001 0.00002 0.00014 0.00016 -3.05818 D13 3.05336 -0.00001 -0.00005 0.00009 0.00004 3.05340 D14 -1.00524 0.00000 0.00002 0.00005 0.00007 -1.00517 D15 1.03277 0.00000 0.00000 0.00008 0.00008 1.03285 D16 0.97239 -0.00001 -0.00002 0.00007 0.00006 0.97244 D17 -3.08622 0.00000 0.00005 0.00003 0.00009 -3.08613 D18 -1.04820 0.00000 0.00003 0.00006 0.00009 -1.04811 D19 -3.06031 0.00000 0.00017 0.00030 0.00047 -3.05985 D20 -1.05770 0.00000 0.00017 0.00029 0.00045 -1.05724 D21 1.09749 0.00000 0.00017 0.00032 0.00050 1.09799 D22 -0.85648 0.00000 0.00020 0.00026 0.00046 -0.85602 D23 1.14614 0.00000 0.00020 0.00025 0.00045 1.14659 D24 -2.98186 0.00000 0.00021 0.00028 0.00049 -2.98137 D25 1.22004 0.00000 0.00020 0.00023 0.00043 1.22047 D26 -3.06053 0.00000 0.00020 0.00022 0.00042 -3.06011 D27 -0.90534 0.00000 0.00021 0.00026 0.00046 -0.90488 D28 3.12185 -0.00001 0.00019 -0.00073 -0.00054 3.12131 D29 1.01984 0.00000 0.00015 -0.00060 -0.00045 1.01939 D30 -1.08010 0.00000 0.00016 -0.00060 -0.00044 -1.08054 D31 -2.73545 0.00001 0.00008 0.00001 0.00009 -2.73535 D32 -0.61253 0.00001 0.00009 0.00000 0.00009 -0.61245 D33 1.41194 0.00000 0.00007 -0.00008 0.00000 1.41194 D34 1.29726 0.00000 0.00001 0.00011 0.00012 1.29739 D35 -2.86301 0.00000 0.00002 0.00009 0.00011 -2.86289 D36 -0.83854 0.00000 0.00001 0.00002 0.00003 -0.83851 D37 -0.73714 0.00000 0.00004 -0.00003 0.00001 -0.73713 D38 1.38577 0.00000 0.00004 -0.00005 0.00000 1.38577 D39 -2.87294 -0.00001 0.00003 -0.00012 -0.00009 -2.87303 D40 3.14007 0.00000 -0.00016 -0.00019 -0.00035 3.13972 D41 -1.06531 0.00000 -0.00016 -0.00016 -0.00033 -1.06564 D42 1.05184 0.00001 -0.00016 -0.00016 -0.00032 1.05152 D43 -0.90863 -0.00001 -0.00010 -0.00033 -0.00043 -0.90906 D44 1.16918 -0.00001 -0.00011 -0.00030 -0.00041 1.16877 D45 -2.99685 -0.00001 -0.00011 -0.00030 -0.00041 -2.99726 D46 1.12458 0.00000 -0.00013 -0.00018 -0.00031 1.12427 D47 -3.08079 0.00000 -0.00013 -0.00016 -0.00029 -3.08108 D48 -0.96364 0.00000 -0.00014 -0.00015 -0.00028 -0.96392 D49 3.13311 0.00000 -0.00009 -0.00030 -0.00038 3.13273 D50 -1.05524 -0.00001 -0.00009 -0.00033 -0.00042 -1.05566 D51 1.04772 0.00000 -0.00009 -0.00030 -0.00038 1.04734 D52 1.01568 0.00000 -0.00007 -0.00022 -0.00029 1.01539 D53 3.11051 0.00000 -0.00008 -0.00026 -0.00033 3.11018 D54 -1.06971 0.00000 -0.00007 -0.00022 -0.00030 -1.07000 D55 -1.01059 0.00000 -0.00008 -0.00021 -0.00029 -1.01088 D56 1.08424 0.00000 -0.00008 -0.00024 -0.00033 1.08391 D57 -3.09598 0.00000 -0.00008 -0.00021 -0.00029 -3.09627 D58 3.01970 0.00000 0.00001 -0.00032 -0.00030 3.01940 D59 -1.17791 0.00000 0.00002 -0.00032 -0.00029 -1.17820 D60 0.92141 0.00000 0.00000 -0.00035 -0.00035 0.92105 D61 0.90535 0.00000 0.00002 -0.00028 -0.00026 0.90508 D62 2.99092 0.00000 0.00003 -0.00028 -0.00025 2.99067 D63 -1.19295 0.00000 0.00001 -0.00032 -0.00031 -1.19326 D64 -1.10636 0.00000 0.00001 -0.00030 -0.00029 -1.10665 D65 0.97922 0.00000 0.00002 -0.00030 -0.00028 0.97894 D66 3.07853 0.00000 -0.00001 -0.00033 -0.00034 3.07819 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001625 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-2.584928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,25) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5651 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5498 -DE/DX = 0.0 ! ! R7 R(2,23) 1.4427 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5457 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5386 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1047 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5338 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0975 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0967 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0943 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1015 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0963 -DE/DX = 0.0 ! ! R22 R(16,19) 1.5332 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0959 -DE/DX = 0.0 ! ! R24 R(19,21) 1.0953 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0939 -DE/DX = 0.0 ! ! R26 R(23,24) 0.9717 -DE/DX = 0.0 ! ! A1 A(2,1,25) 110.2033 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.2754 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.8447 -DE/DX = 0.0 ! ! A4 A(25,1,26) 108.3033 -DE/DX = 0.0 ! ! A5 A(25,1,27) 107.5038 -DE/DX = 0.0 ! ! A6 A(26,1,27) 108.5925 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7263 -DE/DX = 0.0 ! ! A8 A(1,2,16) 111.5255 -DE/DX = 0.0 ! ! A9 A(1,2,23) 104.4902 -DE/DX = 0.0 ! ! A10 A(3,2,16) 110.5703 -DE/DX = 0.0 ! ! A11 A(3,2,23) 108.4119 -DE/DX = 0.0 ! ! A12 A(16,2,23) 108.8334 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2481 -DE/DX = 0.0 ! ! A14 A(2,3,11) 113.9549 -DE/DX = 0.0 ! ! A15 A(2,3,15) 104.8658 -DE/DX = 0.0 ! ! A16 A(4,3,11) 111.1435 -DE/DX = 0.0 ! ! A17 A(4,3,15) 106.9662 -DE/DX = 0.0 ! ! A18 A(11,3,15) 107.0775 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.9292 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.4716 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.4408 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.0382 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.0563 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.6509 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.8404 -DE/DX = 0.0 ! ! A26 A(4,5,7) 112.3473 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.1348 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.2924 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.5035 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.4957 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.5692 -DE/DX = 0.0 ! ! A32 A(3,11,13) 111.2816 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.5052 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.2232 -DE/DX = 0.0 ! ! A35 A(12,11,14) 107.0594 -DE/DX = 0.0 ! ! A36 A(13,11,14) 107.9597 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.7895 -DE/DX = 0.0 ! ! A38 A(2,16,18) 109.4754 -DE/DX = 0.0 ! ! A39 A(2,16,19) 115.0597 -DE/DX = 0.0 ! ! A40 A(17,16,18) 105.8936 -DE/DX = 0.0 ! ! A41 A(17,16,19) 108.9538 -DE/DX = 0.0 ! ! A42 A(18,16,19) 109.2654 -DE/DX = 0.0 ! ! A43 A(16,19,20) 110.4242 -DE/DX = 0.0 ! ! A44 A(16,19,21) 111.8405 -DE/DX = 0.0 ! ! A45 A(16,19,22) 110.9475 -DE/DX = 0.0 ! ! A46 A(20,19,21) 107.3646 -DE/DX = 0.0 ! ! A47 A(20,19,22) 108.4085 -DE/DX = 0.0 ! ! A48 A(21,19,22) 107.7054 -DE/DX = 0.0 ! ! A49 A(2,23,24) 107.1341 -DE/DX = 0.0 ! ! D1 D(25,1,2,3) 174.7182 -DE/DX = 0.0 ! ! D2 D(25,1,2,16) -60.2034 -DE/DX = 0.0 ! ! D3 D(25,1,2,23) 57.2066 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -65.1226 -DE/DX = 0.0 ! ! D5 D(26,1,2,16) 59.9558 -DE/DX = 0.0 ! ! D6 D(26,1,2,23) 177.3658 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) 55.8334 -DE/DX = 0.0 ! ! D8 D(27,1,2,16) -179.0882 -DE/DX = 0.0 ! ! D9 D(27,1,2,23) -61.6782 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -59.4584 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 68.0007 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -175.2298 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 174.9447 -DE/DX = 0.0 ! ! D14 D(16,2,3,11) -57.5962 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) 59.1733 -DE/DX = 0.0 ! ! D16 D(23,2,3,4) 55.7138 -DE/DX = 0.0 ! ! D17 D(23,2,3,11) -176.8271 -DE/DX = 0.0 ! ! D18 D(23,2,3,15) -60.0576 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) -175.3431 -DE/DX = 0.0 ! ! D20 D(1,2,16,18) -60.6015 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 62.8814 -DE/DX = 0.0 ! ! D22 D(3,2,16,17) -49.0726 -DE/DX = 0.0 ! ! D23 D(3,2,16,18) 65.669 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) -170.8481 -DE/DX = 0.0 ! ! D25 D(23,2,16,17) 69.9031 -DE/DX = 0.0 ! ! D26 D(23,2,16,18) -175.3552 -DE/DX = 0.0 ! ! D27 D(23,2,16,19) -51.8723 -DE/DX = 0.0 ! ! D28 D(1,2,23,24) 178.8691 -DE/DX = 0.0 ! ! D29 D(3,2,23,24) 58.4328 -DE/DX = 0.0 ! ! D30 D(16,2,23,24) -61.8853 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -156.7295 -DE/DX = 0.0 ! ! D32 D(2,3,4,9) -35.0956 -DE/DX = 0.0 ! ! D33 D(2,3,4,10) 80.8981 -DE/DX = 0.0 ! ! D34 D(11,3,4,5) 74.3278 -DE/DX = 0.0 ! ! D35 D(11,3,4,9) -164.0383 -DE/DX = 0.0 ! ! D36 D(11,3,4,10) -48.0446 -DE/DX = 0.0 ! ! D37 D(15,3,4,5) -42.2349 -DE/DX = 0.0 ! ! D38 D(15,3,4,9) 79.399 -DE/DX = 0.0 ! ! D39 D(15,3,4,10) -164.6073 -DE/DX = 0.0 ! ! D40 D(2,3,11,12) 179.9125 -DE/DX = 0.0 ! ! D41 D(2,3,11,13) -61.0377 -DE/DX = 0.0 ! ! D42 D(2,3,11,14) 60.2661 -DE/DX = 0.0 ! ! D43 D(4,3,11,12) -52.0606 -DE/DX = 0.0 ! ! D44 D(4,3,11,13) 66.9892 -DE/DX = 0.0 ! ! D45 D(4,3,11,14) -171.707 -DE/DX = 0.0 ! ! D46 D(15,3,11,12) 64.4338 -DE/DX = 0.0 ! ! D47 D(15,3,11,13) -176.5163 -DE/DX = 0.0 ! ! D48 D(15,3,11,14) -55.2125 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 179.514 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -60.461 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 60.03 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) 58.1943 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) 178.2193 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -61.2897 -DE/DX = 0.0 ! ! D55 D(10,4,5,6) -57.9026 -DE/DX = 0.0 ! ! D56 D(10,4,5,7) 62.1223 -DE/DX = 0.0 ! ! D57 D(10,4,5,8) -177.3867 -DE/DX = 0.0 ! ! D58 D(2,16,19,20) 173.016 -DE/DX = 0.0 ! ! D59 D(2,16,19,21) -67.4892 -DE/DX = 0.0 ! ! D60 D(2,16,19,22) 52.7927 -DE/DX = 0.0 ! ! D61 D(17,16,19,20) 51.8726 -DE/DX = 0.0 ! ! D62 D(17,16,19,21) 171.3674 -DE/DX = 0.0 ! ! D63 D(17,16,19,22) -68.3508 -DE/DX = 0.0 ! ! D64 D(18,16,19,20) -63.3897 -DE/DX = 0.0 ! ! D65 D(18,16,19,21) 56.1051 -DE/DX = 0.0 ! ! D66 D(18,16,19,22) 176.387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032092 0.018081 0.006304 2 6 0 0.006757 0.014159 1.537963 3 6 0 1.464686 0.051961 2.105927 4 6 0 2.307020 -1.156246 1.636855 5 6 0 3.489770 -1.484602 2.556486 6 1 0 4.045582 -2.352064 2.182292 7 1 0 4.199229 -0.652687 2.636249 8 1 0 3.147332 -1.724631 3.571160 9 1 0 1.651932 -2.031344 1.571141 10 1 0 2.683295 -0.967737 0.621948 11 6 0 2.202200 1.377065 1.846054 12 1 0 3.212956 1.343778 2.266550 13 1 0 2.303746 1.572029 0.771583 14 1 0 1.694536 2.234609 2.298085 15 1 0 1.345211 -0.043668 3.199977 16 6 0 -0.838855 1.169500 2.131189 17 1 0 -0.700696 1.160942 3.224001 18 1 0 -0.438978 2.129935 1.785540 19 6 0 -2.338364 1.103780 1.818273 20 1 0 -2.878938 1.879751 2.371968 21 1 0 -2.539686 1.261787 0.753306 22 1 0 -2.753162 0.129974 2.094350 23 8 0 -0.595210 -1.242782 1.911127 24 1 0 -0.573758 -1.293631 2.881270 25 1 0 -1.060167 -0.103229 -0.345664 26 1 0 0.361501 0.955859 -0.398608 27 1 0 0.554467 -0.810401 -0.399874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532157 0.000000 3 C 2.578742 1.565110 0.000000 4 C 3.083697 2.582796 1.545742 0.000000 5 C 4.600543 3.926201 2.581665 1.533766 0.000000 6 H 5.194221 4.725069 3.527915 2.179468 1.096101 7 H 5.026989 4.384944 2.873237 2.198367 1.096256 8 H 5.084681 4.125590 2.852102 2.184198 1.097470 9 H 3.079739 2.625221 2.158985 1.095104 2.155801 10 H 2.953672 2.994505 2.174163 1.098706 2.158701 11 C 3.197434 2.602385 1.538623 2.544095 3.217404 12 H 4.170914 3.546609 2.179687 2.732646 2.856645 13 H 2.908015 2.879316 2.189772 2.862200 3.733031 14 H 3.625811 2.890810 2.203113 3.508598 4.137894 15 H 3.478553 2.134735 1.104702 2.146219 2.662612 16 C 2.547896 1.549771 2.560437 3.943347 5.095305 17 H 3.479474 2.158315 2.677463 4.115184 5.000448 18 H 2.791266 2.176346 2.836294 4.285043 5.393913 19 C 3.127437 2.601045 3.956293 5.169160 6.419643 20 H 4.143273 3.535990 4.720028 6.054075 7.205092 21 H 2.897040 2.942216 4.396392 5.487996 6.866473 22 H 3.431717 2.817824 4.218586 5.241098 6.464877 23 O 2.352706 1.442746 2.440795 2.916445 4.142708 24 H 3.206154 1.962596 2.562621 3.141070 4.080957 25 H 1.093405 2.167985 3.522679 4.046872 5.570690 26 H 1.094668 2.182419 2.882143 3.519821 4.947171 27 H 1.093350 2.176029 2.802001 2.709117 4.220263 6 7 8 9 10 6 H 0.000000 7 H 1.765664 0.000000 8 H 1.769033 1.769070 0.000000 9 H 2.491169 3.086077 2.516023 0.000000 10 H 2.491357 2.540615 3.079947 1.759527 0.000000 11 C 4.173429 2.955067 3.672844 3.463470 2.688491 12 H 3.789408 2.257273 3.334883 3.783098 2.885889 13 H 4.519136 3.466871 4.406499 3.748126 2.572325 14 H 5.155423 3.837228 4.405329 4.327657 3.747279 15 H 3.695453 2.972223 2.492198 2.588057 3.048050 16 C 6.021772 5.381240 5.132173 4.094274 4.387611 17 H 5.996125 5.257752 4.822278 4.296218 4.770046 18 H 6.352716 5.475368 5.559473 4.661986 4.549517 19 C 7.268433 6.818678 6.416025 5.080604 5.562322 20 H 8.117462 7.522202 7.123592 6.038772 6.489159 21 H 7.646415 7.254217 7.014355 5.392887 5.680454 22 H 7.238174 7.017261 6.358959 4.934562 5.738292 23 O 4.779224 4.884737 4.122440 2.405633 3.533585 24 H 4.790318 4.822058 3.808966 2.685955 3.977328 25 H 6.125070 6.070828 5.972730 3.840214 3.961963 26 H 5.583534 5.150334 5.541204 3.803749 3.183156 27 H 4.607840 4.746284 4.829894 2.565157 2.366597 11 12 13 14 15 11 C 0.000000 12 H 1.095240 0.000000 13 H 1.096727 1.764564 0.000000 14 H 1.094274 1.760731 1.772106 0.000000 15 H 2.141500 2.506942 3.070239 2.475073 0.000000 16 C 3.061439 4.057816 3.447681 2.753250 2.717394 17 H 3.220598 4.033213 3.900002 2.783382 2.374320 18 H 2.747053 3.766436 2.976896 2.196712 3.147779 19 C 4.548866 5.574558 4.781632 4.215836 4.098106 20 H 5.132956 6.116334 5.432876 4.587815 4.714719 21 H 4.867533 5.948909 4.853393 4.611005 4.773138 22 H 5.115907 6.090775 5.422320 4.924735 4.248439 23 O 3.833190 4.617223 4.198294 4.181498 2.619971 24 H 3.988763 4.655427 4.576332 4.234824 2.312233 25 H 4.199755 5.213163 3.920541 4.476973 4.284970 26 H 2.933275 3.922289 2.349751 3.268691 3.862196 27 H 3.541783 4.337957 3.179349 4.225024 3.764583 16 17 18 19 20 16 C 0.000000 17 H 1.101544 0.000000 18 H 1.096271 1.754028 0.000000 19 C 1.533219 2.159004 2.159104 0.000000 20 H 2.173561 2.446913 2.521882 1.095869 0.000000 21 H 2.190869 3.081622 2.496430 1.095287 1.765514 22 H 2.178656 2.559614 3.074191 1.093880 1.776122 23 O 2.434522 2.740923 3.378668 2.924647 3.895895 24 H 2.588418 2.481633 3.597164 3.160913 3.955198 25 H 2.793496 3.803927 3.148798 2.788061 3.824352 26 H 2.808269 3.780691 2.605710 3.496529 4.362352 27 H 3.502519 4.312088 3.795859 4.117370 5.168007 21 22 23 24 25 21 H 0.000000 22 H 1.767759 0.000000 23 O 3.375560 2.564135 0.000000 24 H 3.863064 2.719503 0.971712 0.000000 25 H 2.293465 2.978974 2.570578 3.473724 0.000000 26 H 3.136460 4.074071 3.329294 4.085648 1.773587 27 H 3.898406 4.248044 2.617143 3.503186 1.763540 26 27 26 H 0.000000 27 H 1.776770 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831603 -0.337133 1.619171 2 6 0 0.618454 -0.200287 0.108097 3 6 0 -0.797068 0.360393 -0.254542 4 6 0 -1.936464 -0.539793 0.275327 5 6 0 -3.257913 -0.384527 -0.487630 6 1 0 -4.025904 -1.050003 -0.076815 7 1 0 -3.651113 0.637510 -0.436538 8 1 0 -3.134587 -0.637956 -1.548293 9 1 0 -1.610205 -1.583481 0.215967 10 1 0 -2.108695 -0.323782 1.338733 11 6 0 -1.012022 1.827423 0.156528 12 1 0 -2.016413 2.162372 -0.123758 13 1 0 -0.918396 1.954519 1.241835 14 1 0 -0.301296 2.505836 -0.325198 15 1 0 -0.842829 0.322540 -1.357646 16 6 0 1.728943 0.659432 -0.547257 17 1 0 1.471670 0.787837 -1.610612 18 1 0 1.717084 1.665482 -0.111904 19 6 0 3.144743 0.080137 -0.443870 20 1 0 3.847206 0.679481 -1.034006 21 1 0 3.508048 0.074007 0.589389 22 1 0 3.174036 -0.949191 -0.812921 23 8 0 0.716575 -1.549302 -0.393947 24 1 0 0.568281 -1.509173 -1.353438 25 1 0 1.792438 -0.817530 1.823011 26 1 0 0.824805 0.640591 2.111418 27 1 0 0.051613 -0.958517 2.067402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6242073 0.9377916 0.8590187 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13638 -10.23486 -10.18513 -10.17816 -10.17306 Alpha occ. eigenvalues -- -10.17144 -10.17085 -10.16821 -10.16678 -1.00994 Alpha occ. eigenvalues -- -0.80731 -0.76711 -0.72256 -0.70858 -0.64658 Alpha occ. eigenvalues -- -0.62910 -0.57431 -0.54909 -0.48104 -0.46158 Alpha occ. eigenvalues -- -0.45405 -0.44709 -0.41988 -0.40368 -0.39101 Alpha occ. eigenvalues -- -0.38693 -0.38168 -0.37156 -0.36351 -0.35871 Alpha occ. eigenvalues -- -0.35182 -0.33259 -0.33016 -0.31871 -0.31247 Alpha occ. eigenvalues -- -0.29633 -0.25698 Alpha virt. eigenvalues -- 0.06676 0.09650 0.10873 0.12498 0.12815 Alpha virt. eigenvalues -- 0.13973 0.14653 0.14834 0.16326 0.16473 Alpha virt. eigenvalues -- 0.17022 0.18001 0.18816 0.19561 0.20438 Alpha virt. eigenvalues -- 0.21819 0.22064 0.23117 0.23835 0.24765 Alpha virt. eigenvalues -- 0.25166 0.26222 0.27495 0.28619 0.29702 Alpha virt. eigenvalues -- 0.31364 0.50480 0.50596 0.51806 0.52724 Alpha virt. eigenvalues -- 0.54236 0.55217 0.57971 0.58336 0.60251 Alpha virt. eigenvalues -- 0.60895 0.63300 0.65298 0.67083 0.68318 Alpha virt. eigenvalues -- 0.69888 0.73421 0.74961 0.79057 0.80204 Alpha virt. eigenvalues -- 0.82271 0.83458 0.84589 0.85432 0.88154 Alpha virt. eigenvalues -- 0.88557 0.88826 0.89747 0.90111 0.90613 Alpha virt. eigenvalues -- 0.91858 0.92108 0.93610 0.95075 0.95916 Alpha virt. eigenvalues -- 0.96751 0.98741 0.98938 0.99417 1.00479 Alpha virt. eigenvalues -- 1.01535 1.03440 1.05052 1.08778 1.10502 Alpha virt. eigenvalues -- 1.14781 1.19346 1.27392 1.30916 1.35378 Alpha virt. eigenvalues -- 1.38725 1.44047 1.47912 1.52172 1.56355 Alpha virt. eigenvalues -- 1.60692 1.62597 1.66035 1.69999 1.73224 Alpha virt. eigenvalues -- 1.77605 1.80480 1.82777 1.83191 1.87754 Alpha virt. eigenvalues -- 1.89798 1.92374 1.94693 1.96196 1.97278 Alpha virt. eigenvalues -- 1.98836 1.99820 2.03557 2.06527 2.09071 Alpha virt. eigenvalues -- 2.09801 2.13241 2.13599 2.16817 2.24904 Alpha virt. eigenvalues -- 2.27933 2.29886 2.30395 2.31253 2.34327 Alpha virt. eigenvalues -- 2.36338 2.36777 2.39350 2.39769 2.43520 Alpha virt. eigenvalues -- 2.44954 2.54618 2.56247 2.58030 2.66484 Alpha virt. eigenvalues -- 2.68408 2.77600 2.83399 2.85628 3.01846 Alpha virt. eigenvalues -- 3.83484 4.12503 4.20223 4.26723 4.30624 Alpha virt. eigenvalues -- 4.43140 4.44340 4.55563 4.69337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.175938 0.376350 -0.056219 -0.008551 0.000275 0.000003 2 C 0.376350 4.650132 0.385231 -0.027068 0.003051 -0.000094 3 C -0.056219 0.385231 5.010933 0.375299 -0.035244 0.003840 4 C -0.008551 -0.027068 0.375299 5.027753 0.364516 -0.028443 5 C 0.000275 0.003051 -0.035244 0.364516 5.081938 0.372786 6 H 0.000003 -0.000094 0.003840 -0.028443 0.372786 0.576017 7 H -0.000010 0.000071 -0.004063 -0.033784 0.374671 -0.031516 8 H 0.000002 -0.000052 -0.005674 -0.035508 0.375430 -0.030973 9 H -0.002538 -0.007768 -0.041027 0.368813 -0.037163 -0.002636 10 H 0.001516 -0.004508 -0.038471 0.370191 -0.039838 -0.002470 11 C -0.005516 -0.035389 0.339931 -0.045477 -0.004780 0.000046 12 H -0.000043 0.003895 -0.026149 -0.005503 0.001738 -0.000164 13 H 0.003281 -0.006777 -0.034501 -0.005477 0.000017 -0.000008 14 H 0.000046 -0.005107 -0.028719 0.004903 0.000007 0.000003 15 H 0.006830 -0.040865 0.355044 -0.053997 -0.006711 0.000088 16 C -0.065331 0.373859 -0.060380 0.004657 -0.000107 0.000001 17 H 0.006464 -0.035261 -0.007608 0.000067 -0.000010 0.000000 18 H -0.003597 -0.025687 -0.002456 -0.000107 0.000000 0.000000 19 C -0.006971 -0.032584 0.004397 -0.000110 0.000001 0.000000 20 H 0.000072 0.003809 -0.000075 0.000001 0.000000 0.000000 21 H 0.002636 -0.005075 0.000033 0.000002 0.000000 0.000000 22 H -0.000808 -0.007387 0.000317 -0.000002 0.000000 0.000000 23 O -0.059870 0.225241 -0.044351 -0.013471 0.000047 0.000001 24 H 0.009299 -0.024273 -0.005540 0.000043 -0.000096 0.000002 25 H 0.364124 -0.023319 0.005260 0.000047 -0.000002 0.000000 26 H 0.361758 -0.028574 -0.002612 -0.000101 -0.000015 0.000000 27 H 0.365925 -0.024776 -0.008336 0.003683 -0.000087 0.000008 7 8 9 10 11 12 1 C -0.000010 0.000002 -0.002538 0.001516 -0.005516 -0.000043 2 C 0.000071 -0.000052 -0.007768 -0.004508 -0.035389 0.003895 3 C -0.004063 -0.005674 -0.041027 -0.038471 0.339931 -0.026149 4 C -0.033784 -0.035508 0.368813 0.370191 -0.045477 -0.005503 5 C 0.374671 0.375430 -0.037163 -0.039838 -0.004780 0.001738 6 H -0.031516 -0.030973 -0.002636 -0.002470 0.000046 -0.000164 7 H 0.579798 -0.033633 0.004665 -0.004426 0.000854 0.005149 8 H -0.033633 0.585181 -0.004053 0.005323 0.000013 0.000101 9 H 0.004665 -0.004053 0.574378 -0.035011 0.005649 -0.000003 10 H -0.004426 0.005323 -0.035011 0.612463 -0.007560 -0.000151 11 C 0.000854 0.000013 0.005649 -0.007560 5.150994 0.366557 12 H 0.005149 0.000101 -0.000003 -0.000151 0.366557 0.573061 13 H 0.000099 0.000025 0.000024 0.005023 0.373774 -0.031065 14 H -0.000182 -0.000011 -0.000176 0.000069 0.369519 -0.030374 15 H -0.000062 0.006498 -0.000937 0.006368 -0.043890 -0.003773 16 C -0.000001 -0.000008 0.000763 -0.000036 -0.001434 0.000056 17 H 0.000000 -0.000001 -0.000014 0.000003 -0.000702 -0.000087 18 H 0.000001 0.000000 -0.000033 -0.000008 -0.000284 0.000098 19 C 0.000000 0.000000 -0.000005 0.000001 0.000148 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 21 H 0.000000 0.000000 -0.000001 0.000000 -0.000017 0.000000 22 H 0.000000 0.000000 -0.000008 0.000000 -0.000019 0.000000 23 O -0.000008 0.000056 0.020206 0.000363 0.003249 -0.000053 24 H 0.000002 0.000022 -0.000625 0.000029 -0.000033 -0.000007 25 H 0.000000 0.000000 -0.000111 -0.000015 -0.000002 0.000002 26 H 0.000001 0.000000 0.000104 0.000084 0.000669 0.000007 27 H 0.000005 0.000001 0.002451 0.001963 0.000305 -0.000031 13 14 15 16 17 18 1 C 0.003281 0.000046 0.006830 -0.065331 0.006464 -0.003597 2 C -0.006777 -0.005107 -0.040865 0.373859 -0.035261 -0.025687 3 C -0.034501 -0.028719 0.355044 -0.060380 -0.007608 -0.002456 4 C -0.005477 0.004903 -0.053997 0.004657 0.000067 -0.000107 5 C 0.000017 0.000007 -0.006711 -0.000107 -0.000010 0.000000 6 H -0.000008 0.000003 0.000088 0.000001 0.000000 0.000000 7 H 0.000099 -0.000182 -0.000062 -0.000001 0.000000 0.000001 8 H 0.000025 -0.000011 0.006498 -0.000008 -0.000001 0.000000 9 H 0.000024 -0.000176 -0.000937 0.000763 -0.000014 -0.000033 10 H 0.005023 0.000069 0.006368 -0.000036 0.000003 -0.000008 11 C 0.373774 0.369519 -0.043890 -0.001434 -0.000702 -0.000284 12 H -0.031065 -0.030374 -0.003773 0.000056 -0.000087 0.000098 13 H 0.572936 -0.031653 0.005900 -0.000730 0.000123 0.000413 14 H -0.031653 0.572882 -0.003790 0.002882 0.000980 0.002393 15 H 0.005900 -0.003790 0.672513 -0.010510 0.008073 0.000138 16 C -0.000730 0.002882 -0.010510 5.117601 0.359796 0.352128 17 H 0.000123 0.000980 0.008073 0.359796 0.630959 -0.036313 18 H 0.000413 0.002393 0.000138 0.352128 -0.036313 0.608183 19 C -0.000025 -0.000083 -0.000065 0.361615 -0.041948 -0.036093 20 H 0.000000 0.000004 -0.000007 -0.028913 -0.004449 -0.001687 21 H 0.000000 0.000009 0.000005 -0.032692 0.005184 -0.004869 22 H 0.000000 -0.000001 -0.000019 -0.035846 -0.003031 0.005323 23 O 0.000010 0.000012 -0.002689 -0.052201 -0.002223 0.003707 24 H 0.000019 -0.000003 0.007946 -0.004844 0.004837 -0.000061 25 H -0.000103 -0.000014 -0.000175 -0.007942 -0.000044 0.000297 26 H 0.003267 -0.000045 -0.000007 -0.001425 -0.000012 0.001830 27 H 0.000121 0.000007 0.000036 0.005433 -0.000186 -0.000068 19 20 21 22 23 24 1 C -0.006971 0.000072 0.002636 -0.000808 -0.059870 0.009299 2 C -0.032584 0.003809 -0.005075 -0.007387 0.225241 -0.024273 3 C 0.004397 -0.000075 0.000033 0.000317 -0.044351 -0.005540 4 C -0.000110 0.000001 0.000002 -0.000002 -0.013471 0.000043 5 C 0.000001 0.000000 0.000000 0.000000 0.000047 -0.000096 6 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000002 7 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000002 8 H 0.000000 0.000000 0.000000 0.000000 0.000056 0.000022 9 H -0.000005 0.000000 -0.000001 -0.000008 0.020206 -0.000625 10 H 0.000001 0.000000 0.000000 0.000000 0.000363 0.000029 11 C 0.000148 -0.000002 -0.000017 -0.000019 0.003249 -0.000033 12 H 0.000000 0.000000 0.000000 0.000000 -0.000053 -0.000007 13 H -0.000025 0.000000 0.000000 0.000000 0.000010 0.000019 14 H -0.000083 0.000004 0.000009 -0.000001 0.000012 -0.000003 15 H -0.000065 -0.000007 0.000005 -0.000019 -0.002689 0.007946 16 C 0.361615 -0.028913 -0.032692 -0.035846 -0.052201 -0.004844 17 H -0.041948 -0.004449 0.005184 -0.003031 -0.002223 0.004837 18 H -0.036093 -0.001687 -0.004869 0.005323 0.003707 -0.000061 19 C 5.080690 0.369282 0.378308 0.373478 -0.007463 -0.000081 20 H 0.369282 0.586258 -0.031943 -0.029920 0.000240 -0.000068 21 H 0.378308 -0.031943 0.570872 -0.030262 -0.000135 0.000050 22 H 0.373478 -0.029920 -0.030262 0.556608 0.014736 -0.000003 23 O -0.007463 0.000240 -0.000135 0.014736 8.328496 0.221864 24 H -0.000081 -0.000068 0.000050 -0.000003 0.221864 0.411001 25 H 0.002362 -0.000057 0.002815 0.000985 0.000302 -0.000147 26 H 0.000018 -0.000021 0.000146 0.000038 0.003355 -0.000324 27 H 0.000037 0.000000 -0.000091 -0.000042 -0.000239 -0.000133 25 26 27 1 C 0.364124 0.361758 0.365925 2 C -0.023319 -0.028574 -0.024776 3 C 0.005260 -0.002612 -0.008336 4 C 0.000047 -0.000101 0.003683 5 C -0.000002 -0.000015 -0.000087 6 H 0.000000 0.000000 0.000008 7 H 0.000000 0.000001 0.000005 8 H 0.000000 0.000000 0.000001 9 H -0.000111 0.000104 0.002451 10 H -0.000015 0.000084 0.001963 11 C -0.000002 0.000669 0.000305 12 H 0.000002 0.000007 -0.000031 13 H -0.000103 0.003267 0.000121 14 H -0.000014 -0.000045 0.000007 15 H -0.000175 -0.000007 0.000036 16 C -0.007942 -0.001425 0.005433 17 H -0.000044 -0.000012 -0.000186 18 H 0.000297 0.001830 -0.000068 19 C 0.002362 0.000018 0.000037 20 H -0.000057 -0.000021 0.000000 21 H 0.002815 0.000146 -0.000091 22 H 0.000985 0.000038 -0.000042 23 O 0.000302 0.003355 -0.000239 24 H -0.000147 -0.000324 -0.000133 25 H 0.554812 -0.028694 -0.028330 26 H -0.028694 0.579324 -0.028634 27 H -0.028330 -0.028634 0.553377 Mulliken charges: 1 1 C -0.465067 2 C 0.312923 3 C -0.078861 4 C -0.262377 5 C -0.450423 6 H 0.143510 7 H 0.142370 8 H 0.137258 9 H 0.155056 10 H 0.129098 11 C -0.466602 12 H 0.146739 13 H 0.145308 14 H 0.146443 15 H 0.098056 16 C -0.276391 17 H 0.115401 18 H 0.136754 19 C -0.444913 20 H 0.137476 21 H 0.145025 22 H 0.155862 23 O -0.639182 24 H 0.381123 25 H 0.157946 26 H 0.139865 27 H 0.157604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009652 2 C 0.312923 3 C 0.019195 4 C 0.021777 5 C -0.027285 11 C -0.028112 16 C -0.024236 19 C -0.006551 23 O -0.258059 Electronic spatial extent (au): = 1584.0624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2584 Y= 1.0868 Z= -0.7630 Tot= 1.3528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6342 YY= -62.2619 ZZ= -56.6048 XY= 1.4179 XZ= -0.4532 YZ= 1.6406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8006 YY= -2.4283 ZZ= 3.2288 XY= 1.4179 XZ= -0.4532 YZ= 1.6406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2233 YYY= -2.4051 ZZZ= -6.2328 XYY= -1.3896 XXY= -1.0048 XXZ= 1.4669 XZZ= 3.2964 YZZ= -6.8938 YYZ= -3.1392 XYZ= 0.7466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1477.9180 YYYY= -418.2535 ZZZZ= -288.4842 XXXY= -1.6492 XXXZ= -5.5094 YYYX= 2.3204 YYYZ= 7.4724 ZZZX= -4.6345 ZZZY= 12.0469 XXYY= -308.6459 XXZZ= -290.9182 YYZZ= -108.7783 XXYZ= -2.1809 YYXZ= -2.1542 ZZXY= -3.0999 N-N= 5.114332550146D+02 E-N=-1.929381755696D+03 KE= 3.870944647214D+02 B after Tr= -0.005019 0.005848 0.009747 Rot= 0.999999 -0.001385 -0.000188 0.000278 Ang= -0.16 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 C,3,B10,2,A9,1,D8,0 H,11,B11,3,A10,2,D9,0 H,11,B12,3,A11,2,D10,0 H,11,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 C,2,B15,1,A14,3,D13,0 H,16,B16,2,A15,1,D14,0 H,16,B17,2,A16,1,D15,0 C,16,B18,2,A17,1,D16,0 H,19,B19,16,A18,2,D17,0 H,19,B20,16,A19,2,D18,0 H,19,B21,16,A20,2,D19,0 O,2,B22,1,A21,3,D20,0 H,23,B23,2,A22,1,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.53215745 B2=1.5651105 B3=1.54574191 B4=1.53376599 B5=1.09610123 B6=1.09625591 B7=1.09747005 B8=1.09510416 B9=1.09870631 B10=1.53862343 B11=1.09524034 B12=1.09672733 B13=1.09427429 B14=1.10470151 B15=1.54977068 B16=1.10154389 B17=1.09627108 B18=1.53321924 B19=1.09586936 B20=1.09528661 B21=1.09387977 B22=1.442746 B23=0.97171221 B24=1.09340497 B25=1.09466777 B26=1.09334976 A1=112.72633486 A2=112.2480907 A3=113.92924373 A4=110.84043573 A5=112.34728487 A6=111.13477872 A7=108.47164038 A8=109.44078878 A9=113.95490878 A10=110.56916089 A11=111.28162046 A12=112.5051614 A13=104.8657856 A14=111.52551876 A15=107.78952515 A16=109.47543751 A17=115.05971495 A18=110.42416632 A19=111.84051812 A20=110.94745186 A21=104.49020586 A22=107.13405507 A23=110.2033441 A24=111.2753795 A25=110.84467336 D1=-59.4584484 D2=-156.72950967 D3=179.51403817 D4=-60.4610185 D5=60.0299817 D6=-35.09559224 D7=80.89808914 D8=68.00065386 D9=179.91248869 D10=-61.03766857 D11=60.26613349 D12=-175.2298427 D13=125.07842336 D14=-175.34310465 D15=-60.60147275 D16=62.88140637 D17=173.01603063 D18=-67.48915022 D19=52.79270695 D20=-117.5115627 D21=178.86906252 D22=174.71818001 D23=-65.12260419 D24=55.83336683 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C8H18O1\BESSELMAN\23-Jun-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H18O (3S,4R)-3,4- dimethyl-3-hexanol\\0,1\C,-0.0314469575,0.012926219,0.0060311793\C,0.0 074020047,0.0090045054,1.5376910055\C,1.4653317932,0.0468067659,2.1056 545452\C,2.307664831,-1.1614003918,1.6365825197\C,3.4904154333,-1.4897 561715,2.5562137494\H,4.046226929,-2.3572179897,2.1820193113\H,4.19987 42014,-0.6578408358,2.635976856\H,3.1479776299,-1.729785605,3.57088745 19\H,1.6525777242,-2.0364978845,1.5708681343\H,2.6839399743,-0.9728907 946,0.6216752782\C,2.2028457517,1.3719110589,1.8457818072\H,3.21360107 99,1.3386235195,2.2662779553\H,2.304391676,1.5668743737,0.7713105155\H ,1.6951814012,2.2294549064,2.2978124174\H,1.345856823,-0.0488223917,3. 1997049215\C,-0.8382100608,1.164345279,2.1309170127\H,-0.7000501718,1. 1557875909,3.2237287739\H,-0.438333139,2.1247802465,1.7852677776\C,-2. 337718488,1.0986252203,1.8180007638\H,-2.8782921848,1.8745964592,2.371 6959525\H,-2.5390407715,1.2566322749,0.7530332179\H,-2.7525168461,0.12 48198948,2.0940776768\O,-0.5945646359,-1.2479367861,1.9108542107\H,-0. 5731123057,-1.2987849065,2.8809979589\H,-1.0595213333,-0.1083837264,-0 .3459367281\H,0.362146125,0.9507045393,-0.398880949\H,0.5551126292,-0. 8155548765,-0.4001468814\\Version=EM64L-G09RevD.01\State=1-A\HF=-390.9 18552\RMSD=2.749e-09\RMSF=1.059e-05\Dipole=0.1943748,0.3561242,0.34448 9\Quadrupole=-1.1215667,-0.9122648,2.0338315,-0.9988198,-1.2461952,-1. 3178294\PG=C01 [X(C8H18O1)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 16 minutes 44.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:42:37 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.chk" ------------------------------------- C8H18O (3S,4R)-3,4-dimethyl-3-hexanol ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0320922857,0.0180805084,0.0063036301 C,0,0.0067566764,0.0141587948,1.5379634563 C,0,1.464686465,0.0519610554,2.105926996 C,0,2.3070195028,-1.1562461023,1.6368549705 C,0,3.489770105,-1.484601882,2.5564862002 H,0,4.0455816007,-2.3520637002,2.1822917621 H,0,4.1992288731,-0.6526865463,2.6362493068 H,0,3.1473323017,-1.7246313156,3.5711599028 H,0,1.651932396,-2.031343595,1.5711405851 H,0,2.683294646,-0.9677365052,0.621947729 C,0,2.2022004234,1.3770653484,1.8460542581 H,0,3.2129557517,1.3437778089,2.2665504061 H,0,2.3037463477,1.5720286631,0.7715829663 H,0,1.6945360729,2.2346091959,2.2980848683 H,0,1.3452114947,-0.0436681022,3.1999773723 C,0,-0.8388553891,1.1694995685,2.1311894635 H,0,-0.7006955,1.1609418803,3.2240012247 H,0,-0.4389784672,2.1299345359,1.7855402285 C,0,-2.3383638162,1.1037795098,1.8182732146 H,0,-2.8789375131,1.8797507487,2.3719684033 H,0,-2.5396860998,1.2617865644,0.7533056687 H,0,-2.7531621744,0.1299741843,2.0943501276 O,0,-0.5952099642,-1.2427824966,1.9111266615 H,0,-0.573757634,-1.293630617,2.8812704097 H,0,-1.0601666615,-0.1032294369,-0.3456642773 H,0,0.3615007968,0.9558588288,-0.3986084982 H,0,0.554467301,-0.8104005871,-0.3998744306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 calculate D2E/DX2 analytically ! ! R2 R(1,25) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5651 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5498 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.4427 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5457 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5386 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1047 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5338 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0963 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0967 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0943 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1015 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0963 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.5332 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0959 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.0953 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.0939 calculate D2E/DX2 analytically ! ! R26 R(23,24) 0.9717 calculate D2E/DX2 analytically ! ! A1 A(2,1,25) 110.2033 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 111.2754 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 110.8447 calculate D2E/DX2 analytically ! ! A4 A(25,1,26) 108.3033 calculate D2E/DX2 analytically ! ! A5 A(25,1,27) 107.5038 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 108.5925 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7263 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 111.5255 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 104.4902 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 110.5703 calculate D2E/DX2 analytically ! ! A11 A(3,2,23) 108.4119 calculate D2E/DX2 analytically ! ! A12 A(16,2,23) 108.8334 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.2481 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 113.9549 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 104.8658 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 111.1435 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 106.9662 calculate D2E/DX2 analytically ! ! A18 A(11,3,15) 107.0775 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.9292 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 108.4716 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 109.4408 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.0382 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.0563 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.6509 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.8404 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 112.3473 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 111.1348 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.2924 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.5035 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.4957 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 110.5692 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 111.2816 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.5052 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 107.2232 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 107.0594 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 107.9597 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 107.7895 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 109.4754 calculate D2E/DX2 analytically ! ! A39 A(2,16,19) 115.0597 calculate D2E/DX2 analytically ! ! A40 A(17,16,18) 105.8936 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 108.9538 calculate D2E/DX2 analytically ! ! A42 A(18,16,19) 109.2654 calculate D2E/DX2 analytically ! ! A43 A(16,19,20) 110.4242 calculate D2E/DX2 analytically ! ! A44 A(16,19,21) 111.8405 calculate D2E/DX2 analytically ! ! A45 A(16,19,22) 110.9475 calculate D2E/DX2 analytically ! ! A46 A(20,19,21) 107.3646 calculate D2E/DX2 analytically ! ! A47 A(20,19,22) 108.4085 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 107.7054 calculate D2E/DX2 analytically ! ! A49 A(2,23,24) 107.1341 calculate D2E/DX2 analytically ! ! D1 D(25,1,2,3) 174.7182 calculate D2E/DX2 analytically ! ! D2 D(25,1,2,16) -60.2034 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,23) 57.2066 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) -65.1226 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,16) 59.9558 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,23) 177.3658 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) 55.8334 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,16) -179.0882 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,23) -61.6782 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -59.4584 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) 68.0007 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) -175.2298 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 174.9447 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,11) -57.5962 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) 59.1733 calculate D2E/DX2 analytically ! ! D16 D(23,2,3,4) 55.7138 calculate D2E/DX2 analytically ! ! D17 D(23,2,3,11) -176.8271 calculate D2E/DX2 analytically ! ! D18 D(23,2,3,15) -60.0576 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,17) -175.3431 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,18) -60.6015 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 62.8814 calculate D2E/DX2 analytically ! ! D22 D(3,2,16,17) -49.0726 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,18) 65.669 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) -170.8481 calculate D2E/DX2 analytically ! ! D25 D(23,2,16,17) 69.9031 calculate D2E/DX2 analytically ! ! D26 D(23,2,16,18) -175.3552 calculate D2E/DX2 analytically ! ! D27 D(23,2,16,19) -51.8723 calculate D2E/DX2 analytically ! ! D28 D(1,2,23,24) 178.8691 calculate D2E/DX2 analytically ! ! D29 D(3,2,23,24) 58.4328 calculate D2E/DX2 analytically ! ! D30 D(16,2,23,24) -61.8853 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) -156.7295 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,9) -35.0956 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,10) 80.8981 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,5) 74.3278 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,9) -164.0383 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,10) -48.0446 calculate D2E/DX2 analytically ! ! D37 D(15,3,4,5) -42.2349 calculate D2E/DX2 analytically ! ! D38 D(15,3,4,9) 79.399 calculate D2E/DX2 analytically ! ! D39 D(15,3,4,10) -164.6073 calculate D2E/DX2 analytically ! ! D40 D(2,3,11,12) 179.9125 calculate D2E/DX2 analytically ! ! D41 D(2,3,11,13) -61.0377 calculate D2E/DX2 analytically ! ! D42 D(2,3,11,14) 60.2661 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,12) -52.0606 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,13) 66.9892 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,14) -171.707 calculate D2E/DX2 analytically ! ! D46 D(15,3,11,12) 64.4338 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,13) -176.5163 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,14) -55.2125 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 179.514 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,7) -60.461 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,8) 60.03 calculate D2E/DX2 analytically ! ! D52 D(9,4,5,6) 58.1943 calculate D2E/DX2 analytically ! ! D53 D(9,4,5,7) 178.2193 calculate D2E/DX2 analytically ! ! D54 D(9,4,5,8) -61.2897 calculate D2E/DX2 analytically ! ! D55 D(10,4,5,6) -57.9026 calculate D2E/DX2 analytically ! ! D56 D(10,4,5,7) 62.1223 calculate D2E/DX2 analytically ! ! D57 D(10,4,5,8) -177.3867 calculate D2E/DX2 analytically ! ! D58 D(2,16,19,20) 173.016 calculate D2E/DX2 analytically ! ! D59 D(2,16,19,21) -67.4892 calculate D2E/DX2 analytically ! ! D60 D(2,16,19,22) 52.7927 calculate D2E/DX2 analytically ! ! D61 D(17,16,19,20) 51.8726 calculate D2E/DX2 analytically ! ! D62 D(17,16,19,21) 171.3674 calculate D2E/DX2 analytically ! ! D63 D(17,16,19,22) -68.3508 calculate D2E/DX2 analytically ! ! D64 D(18,16,19,20) -63.3897 calculate D2E/DX2 analytically ! ! D65 D(18,16,19,21) 56.1051 calculate D2E/DX2 analytically ! ! D66 D(18,16,19,22) 176.387 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032092 0.018081 0.006304 2 6 0 0.006757 0.014159 1.537963 3 6 0 1.464686 0.051961 2.105927 4 6 0 2.307020 -1.156246 1.636855 5 6 0 3.489770 -1.484602 2.556486 6 1 0 4.045582 -2.352064 2.182292 7 1 0 4.199229 -0.652687 2.636249 8 1 0 3.147332 -1.724631 3.571160 9 1 0 1.651932 -2.031344 1.571141 10 1 0 2.683295 -0.967737 0.621948 11 6 0 2.202200 1.377065 1.846054 12 1 0 3.212956 1.343778 2.266550 13 1 0 2.303746 1.572029 0.771583 14 1 0 1.694536 2.234609 2.298085 15 1 0 1.345211 -0.043668 3.199977 16 6 0 -0.838855 1.169500 2.131189 17 1 0 -0.700696 1.160942 3.224001 18 1 0 -0.438978 2.129935 1.785540 19 6 0 -2.338364 1.103780 1.818273 20 1 0 -2.878938 1.879751 2.371968 21 1 0 -2.539686 1.261787 0.753306 22 1 0 -2.753162 0.129974 2.094350 23 8 0 -0.595210 -1.242782 1.911127 24 1 0 -0.573758 -1.293631 2.881270 25 1 0 -1.060167 -0.103229 -0.345664 26 1 0 0.361501 0.955859 -0.398608 27 1 0 0.554467 -0.810401 -0.399874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532157 0.000000 3 C 2.578742 1.565110 0.000000 4 C 3.083697 2.582796 1.545742 0.000000 5 C 4.600543 3.926201 2.581665 1.533766 0.000000 6 H 5.194221 4.725069 3.527915 2.179468 1.096101 7 H 5.026989 4.384944 2.873237 2.198367 1.096256 8 H 5.084681 4.125590 2.852102 2.184198 1.097470 9 H 3.079739 2.625221 2.158985 1.095104 2.155801 10 H 2.953672 2.994505 2.174163 1.098706 2.158701 11 C 3.197434 2.602385 1.538623 2.544095 3.217404 12 H 4.170914 3.546609 2.179687 2.732646 2.856645 13 H 2.908015 2.879316 2.189772 2.862200 3.733031 14 H 3.625811 2.890810 2.203113 3.508598 4.137894 15 H 3.478553 2.134735 1.104702 2.146219 2.662612 16 C 2.547896 1.549771 2.560437 3.943347 5.095305 17 H 3.479474 2.158315 2.677463 4.115184 5.000448 18 H 2.791266 2.176346 2.836294 4.285043 5.393913 19 C 3.127437 2.601045 3.956293 5.169160 6.419643 20 H 4.143273 3.535990 4.720028 6.054075 7.205092 21 H 2.897040 2.942216 4.396392 5.487996 6.866473 22 H 3.431717 2.817824 4.218586 5.241098 6.464877 23 O 2.352706 1.442746 2.440795 2.916445 4.142708 24 H 3.206154 1.962596 2.562621 3.141070 4.080957 25 H 1.093405 2.167985 3.522679 4.046872 5.570690 26 H 1.094668 2.182419 2.882143 3.519821 4.947171 27 H 1.093350 2.176029 2.802001 2.709117 4.220263 6 7 8 9 10 6 H 0.000000 7 H 1.765664 0.000000 8 H 1.769033 1.769070 0.000000 9 H 2.491169 3.086077 2.516023 0.000000 10 H 2.491357 2.540615 3.079947 1.759527 0.000000 11 C 4.173429 2.955067 3.672844 3.463470 2.688491 12 H 3.789408 2.257273 3.334883 3.783098 2.885889 13 H 4.519136 3.466871 4.406499 3.748126 2.572325 14 H 5.155423 3.837228 4.405329 4.327657 3.747279 15 H 3.695453 2.972223 2.492198 2.588057 3.048050 16 C 6.021772 5.381240 5.132173 4.094274 4.387611 17 H 5.996125 5.257752 4.822278 4.296218 4.770046 18 H 6.352716 5.475368 5.559473 4.661986 4.549517 19 C 7.268433 6.818678 6.416025 5.080604 5.562322 20 H 8.117462 7.522202 7.123592 6.038772 6.489159 21 H 7.646415 7.254217 7.014355 5.392887 5.680454 22 H 7.238174 7.017261 6.358959 4.934562 5.738292 23 O 4.779224 4.884737 4.122440 2.405633 3.533585 24 H 4.790318 4.822058 3.808966 2.685955 3.977328 25 H 6.125070 6.070828 5.972730 3.840214 3.961963 26 H 5.583534 5.150334 5.541204 3.803749 3.183156 27 H 4.607840 4.746284 4.829894 2.565157 2.366597 11 12 13 14 15 11 C 0.000000 12 H 1.095240 0.000000 13 H 1.096727 1.764564 0.000000 14 H 1.094274 1.760731 1.772106 0.000000 15 H 2.141500 2.506942 3.070239 2.475073 0.000000 16 C 3.061439 4.057816 3.447681 2.753250 2.717394 17 H 3.220598 4.033213 3.900002 2.783382 2.374320 18 H 2.747053 3.766436 2.976896 2.196712 3.147779 19 C 4.548866 5.574558 4.781632 4.215836 4.098106 20 H 5.132956 6.116334 5.432876 4.587815 4.714719 21 H 4.867533 5.948909 4.853393 4.611005 4.773138 22 H 5.115907 6.090775 5.422320 4.924735 4.248439 23 O 3.833190 4.617223 4.198294 4.181498 2.619971 24 H 3.988763 4.655427 4.576332 4.234824 2.312233 25 H 4.199755 5.213163 3.920541 4.476973 4.284970 26 H 2.933275 3.922289 2.349751 3.268691 3.862196 27 H 3.541783 4.337957 3.179349 4.225024 3.764583 16 17 18 19 20 16 C 0.000000 17 H 1.101544 0.000000 18 H 1.096271 1.754028 0.000000 19 C 1.533219 2.159004 2.159104 0.000000 20 H 2.173561 2.446913 2.521882 1.095869 0.000000 21 H 2.190869 3.081622 2.496430 1.095287 1.765514 22 H 2.178656 2.559614 3.074191 1.093880 1.776122 23 O 2.434522 2.740923 3.378668 2.924647 3.895895 24 H 2.588418 2.481633 3.597164 3.160913 3.955198 25 H 2.793496 3.803927 3.148798 2.788061 3.824352 26 H 2.808269 3.780691 2.605710 3.496529 4.362352 27 H 3.502519 4.312088 3.795859 4.117370 5.168007 21 22 23 24 25 21 H 0.000000 22 H 1.767759 0.000000 23 O 3.375560 2.564135 0.000000 24 H 3.863064 2.719503 0.971712 0.000000 25 H 2.293465 2.978974 2.570578 3.473724 0.000000 26 H 3.136460 4.074071 3.329294 4.085648 1.773587 27 H 3.898406 4.248044 2.617143 3.503186 1.763540 26 27 26 H 0.000000 27 H 1.776770 0.000000 Stoichiometry C8H18O Framework group C1[X(C8H18O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831603 -0.337133 1.619171 2 6 0 0.618454 -0.200287 0.108097 3 6 0 -0.797068 0.360393 -0.254542 4 6 0 -1.936464 -0.539793 0.275327 5 6 0 -3.257913 -0.384527 -0.487630 6 1 0 -4.025904 -1.050003 -0.076815 7 1 0 -3.651113 0.637510 -0.436538 8 1 0 -3.134587 -0.637956 -1.548293 9 1 0 -1.610205 -1.583481 0.215967 10 1 0 -2.108695 -0.323782 1.338733 11 6 0 -1.012022 1.827423 0.156528 12 1 0 -2.016413 2.162372 -0.123758 13 1 0 -0.918396 1.954519 1.241835 14 1 0 -0.301296 2.505836 -0.325198 15 1 0 -0.842829 0.322540 -1.357646 16 6 0 1.728943 0.659432 -0.547257 17 1 0 1.471670 0.787837 -1.610612 18 1 0 1.717084 1.665482 -0.111904 19 6 0 3.144743 0.080137 -0.443870 20 1 0 3.847206 0.679481 -1.034006 21 1 0 3.508048 0.074007 0.589389 22 1 0 3.174036 -0.949191 -0.812921 23 8 0 0.716575 -1.549302 -0.393947 24 1 0 0.568281 -1.509173 -1.353438 25 1 0 1.792438 -0.817530 1.823011 26 1 0 0.824805 0.640591 2.111418 27 1 0 0.051613 -0.958517 2.067402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6242073 0.9377916 0.8590187 Standard basis: 6-31G(d) (6D, 7F) There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 171 symmetry adapted basis functions of A symmetry. 171 basis functions, 324 primitive gaussians, 171 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.4332550146 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 171 RedAO= T EigKep= 2.52D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385191/Gau-23882.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) = -390.918551981 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 171 NBasis= 171 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 171 NOA= 37 NOB= 37 NVA= 134 NVB= 134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.90D-15 1.19D-09 XBig12= 5.34D+01 1.17D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.90D-15 1.19D-09 XBig12= 2.95D+00 2.05D-01. 81 vectors produced by pass 2 Test12= 5.90D-15 1.19D-09 XBig12= 2.25D-02 1.48D-02. 81 vectors produced by pass 3 Test12= 5.90D-15 1.19D-09 XBig12= 3.34D-05 6.72D-04. 81 vectors produced by pass 4 Test12= 5.90D-15 1.19D-09 XBig12= 2.68D-08 1.62D-05. 26 vectors produced by pass 5 Test12= 5.90D-15 1.19D-09 XBig12= 1.53D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 5.90D-15 1.19D-09 XBig12= 7.51D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 434 with 84 vectors. Isotropic polarizability for W= 0.000000 88.55 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13638 -10.23486 -10.18513 -10.17816 -10.17306 Alpha occ. eigenvalues -- -10.17144 -10.17085 -10.16821 -10.16678 -1.00994 Alpha occ. eigenvalues -- -0.80731 -0.76711 -0.72256 -0.70858 -0.64658 Alpha occ. eigenvalues -- -0.62910 -0.57431 -0.54909 -0.48104 -0.46158 Alpha occ. eigenvalues -- -0.45405 -0.44709 -0.41988 -0.40368 -0.39101 Alpha occ. eigenvalues -- -0.38693 -0.38168 -0.37156 -0.36351 -0.35871 Alpha occ. eigenvalues -- -0.35182 -0.33259 -0.33016 -0.31871 -0.31247 Alpha occ. eigenvalues -- -0.29633 -0.25698 Alpha virt. eigenvalues -- 0.06676 0.09650 0.10873 0.12498 0.12815 Alpha virt. eigenvalues -- 0.13973 0.14653 0.14834 0.16326 0.16473 Alpha virt. eigenvalues -- 0.17022 0.18001 0.18816 0.19561 0.20438 Alpha virt. eigenvalues -- 0.21819 0.22064 0.23117 0.23835 0.24765 Alpha virt. eigenvalues -- 0.25166 0.26222 0.27495 0.28619 0.29702 Alpha virt. eigenvalues -- 0.31364 0.50480 0.50596 0.51806 0.52724 Alpha virt. eigenvalues -- 0.54236 0.55217 0.57971 0.58336 0.60251 Alpha virt. eigenvalues -- 0.60895 0.63300 0.65298 0.67083 0.68318 Alpha virt. eigenvalues -- 0.69888 0.73421 0.74961 0.79057 0.80204 Alpha virt. eigenvalues -- 0.82271 0.83458 0.84589 0.85432 0.88154 Alpha virt. eigenvalues -- 0.88557 0.88826 0.89747 0.90111 0.90613 Alpha virt. eigenvalues -- 0.91858 0.92108 0.93610 0.95075 0.95916 Alpha virt. eigenvalues -- 0.96751 0.98741 0.98938 0.99417 1.00479 Alpha virt. eigenvalues -- 1.01535 1.03440 1.05052 1.08778 1.10502 Alpha virt. eigenvalues -- 1.14781 1.19346 1.27392 1.30916 1.35378 Alpha virt. eigenvalues -- 1.38725 1.44047 1.47912 1.52172 1.56355 Alpha virt. eigenvalues -- 1.60692 1.62597 1.66035 1.69999 1.73224 Alpha virt. eigenvalues -- 1.77605 1.80480 1.82777 1.83191 1.87754 Alpha virt. eigenvalues -- 1.89798 1.92374 1.94693 1.96196 1.97278 Alpha virt. eigenvalues -- 1.98836 1.99820 2.03557 2.06527 2.09071 Alpha virt. eigenvalues -- 2.09801 2.13241 2.13599 2.16817 2.24904 Alpha virt. eigenvalues -- 2.27933 2.29886 2.30395 2.31253 2.34327 Alpha virt. eigenvalues -- 2.36338 2.36777 2.39350 2.39769 2.43520 Alpha virt. eigenvalues -- 2.44954 2.54618 2.56247 2.58030 2.66484 Alpha virt. eigenvalues -- 2.68408 2.77600 2.83399 2.85628 3.01846 Alpha virt. eigenvalues -- 3.83484 4.12503 4.20223 4.26723 4.30624 Alpha virt. eigenvalues -- 4.43140 4.44340 4.55563 4.69337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.175938 0.376350 -0.056219 -0.008551 0.000275 0.000003 2 C 0.376350 4.650132 0.385231 -0.027068 0.003051 -0.000094 3 C -0.056219 0.385231 5.010933 0.375299 -0.035244 0.003840 4 C -0.008551 -0.027068 0.375299 5.027753 0.364516 -0.028443 5 C 0.000275 0.003051 -0.035244 0.364516 5.081938 0.372786 6 H 0.000003 -0.000094 0.003840 -0.028443 0.372786 0.576016 7 H -0.000010 0.000071 -0.004063 -0.033784 0.374671 -0.031516 8 H 0.000002 -0.000052 -0.005674 -0.035508 0.375430 -0.030973 9 H -0.002538 -0.007768 -0.041027 0.368813 -0.037163 -0.002636 10 H 0.001516 -0.004508 -0.038471 0.370191 -0.039838 -0.002470 11 C -0.005516 -0.035388 0.339931 -0.045477 -0.004780 0.000046 12 H -0.000043 0.003895 -0.026149 -0.005503 0.001738 -0.000164 13 H 0.003281 -0.006777 -0.034501 -0.005477 0.000017 -0.000008 14 H 0.000046 -0.005107 -0.028719 0.004903 0.000007 0.000003 15 H 0.006830 -0.040865 0.355044 -0.053997 -0.006711 0.000088 16 C -0.065331 0.373859 -0.060380 0.004657 -0.000107 0.000001 17 H 0.006464 -0.035261 -0.007608 0.000067 -0.000010 0.000000 18 H -0.003597 -0.025687 -0.002456 -0.000107 0.000000 0.000000 19 C -0.006971 -0.032584 0.004397 -0.000110 0.000001 0.000000 20 H 0.000072 0.003809 -0.000075 0.000001 0.000000 0.000000 21 H 0.002636 -0.005075 0.000033 0.000002 0.000000 0.000000 22 H -0.000808 -0.007387 0.000317 -0.000002 0.000000 0.000000 23 O -0.059870 0.225241 -0.044351 -0.013471 0.000047 0.000001 24 H 0.009299 -0.024273 -0.005540 0.000043 -0.000096 0.000002 25 H 0.364124 -0.023319 0.005260 0.000047 -0.000002 0.000000 26 H 0.361758 -0.028574 -0.002612 -0.000101 -0.000015 0.000000 27 H 0.365925 -0.024776 -0.008336 0.003683 -0.000087 0.000008 7 8 9 10 11 12 1 C -0.000010 0.000002 -0.002538 0.001516 -0.005516 -0.000043 2 C 0.000071 -0.000052 -0.007768 -0.004508 -0.035388 0.003895 3 C -0.004063 -0.005674 -0.041027 -0.038471 0.339931 -0.026149 4 C -0.033784 -0.035508 0.368813 0.370191 -0.045477 -0.005503 5 C 0.374671 0.375430 -0.037163 -0.039838 -0.004780 0.001738 6 H -0.031516 -0.030973 -0.002636 -0.002470 0.000046 -0.000164 7 H 0.579798 -0.033633 0.004665 -0.004426 0.000854 0.005149 8 H -0.033633 0.585181 -0.004053 0.005323 0.000013 0.000101 9 H 0.004665 -0.004053 0.574377 -0.035011 0.005649 -0.000003 10 H -0.004426 0.005323 -0.035011 0.612463 -0.007560 -0.000151 11 C 0.000854 0.000013 0.005649 -0.007560 5.150994 0.366557 12 H 0.005149 0.000101 -0.000003 -0.000151 0.366557 0.573061 13 H 0.000099 0.000025 0.000024 0.005023 0.373774 -0.031065 14 H -0.000182 -0.000011 -0.000176 0.000069 0.369519 -0.030374 15 H -0.000062 0.006498 -0.000937 0.006368 -0.043890 -0.003773 16 C -0.000001 -0.000008 0.000763 -0.000036 -0.001434 0.000056 17 H 0.000000 -0.000001 -0.000014 0.000003 -0.000702 -0.000087 18 H 0.000001 0.000000 -0.000033 -0.000008 -0.000284 0.000098 19 C 0.000000 0.000000 -0.000005 0.000001 0.000148 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 21 H 0.000000 0.000000 -0.000001 0.000000 -0.000017 0.000000 22 H 0.000000 0.000000 -0.000008 0.000000 -0.000019 0.000000 23 O -0.000008 0.000056 0.020206 0.000363 0.003249 -0.000053 24 H 0.000002 0.000022 -0.000625 0.000029 -0.000033 -0.000007 25 H 0.000000 0.000000 -0.000111 -0.000015 -0.000002 0.000002 26 H 0.000001 0.000000 0.000104 0.000084 0.000669 0.000007 27 H 0.000005 0.000001 0.002451 0.001963 0.000305 -0.000031 13 14 15 16 17 18 1 C 0.003281 0.000046 0.006830 -0.065331 0.006464 -0.003597 2 C -0.006777 -0.005107 -0.040865 0.373859 -0.035261 -0.025687 3 C -0.034501 -0.028719 0.355044 -0.060380 -0.007608 -0.002456 4 C -0.005477 0.004903 -0.053997 0.004657 0.000067 -0.000107 5 C 0.000017 0.000007 -0.006711 -0.000107 -0.000010 0.000000 6 H -0.000008 0.000003 0.000088 0.000001 0.000000 0.000000 7 H 0.000099 -0.000182 -0.000062 -0.000001 0.000000 0.000001 8 H 0.000025 -0.000011 0.006498 -0.000008 -0.000001 0.000000 9 H 0.000024 -0.000176 -0.000937 0.000763 -0.000014 -0.000033 10 H 0.005023 0.000069 0.006368 -0.000036 0.000003 -0.000008 11 C 0.373774 0.369519 -0.043890 -0.001434 -0.000702 -0.000284 12 H -0.031065 -0.030374 -0.003773 0.000056 -0.000087 0.000098 13 H 0.572936 -0.031653 0.005900 -0.000730 0.000123 0.000413 14 H -0.031653 0.572882 -0.003790 0.002882 0.000980 0.002393 15 H 0.005900 -0.003790 0.672513 -0.010510 0.008073 0.000138 16 C -0.000730 0.002882 -0.010510 5.117601 0.359796 0.352128 17 H 0.000123 0.000980 0.008073 0.359796 0.630959 -0.036313 18 H 0.000413 0.002393 0.000138 0.352128 -0.036313 0.608183 19 C -0.000025 -0.000083 -0.000065 0.361615 -0.041948 -0.036093 20 H 0.000000 0.000004 -0.000007 -0.028913 -0.004449 -0.001687 21 H 0.000000 0.000009 0.000005 -0.032692 0.005184 -0.004869 22 H 0.000000 -0.000001 -0.000019 -0.035846 -0.003031 0.005323 23 O 0.000010 0.000012 -0.002689 -0.052201 -0.002223 0.003707 24 H 0.000019 -0.000003 0.007946 -0.004844 0.004837 -0.000061 25 H -0.000103 -0.000014 -0.000175 -0.007942 -0.000044 0.000297 26 H 0.003267 -0.000045 -0.000007 -0.001425 -0.000012 0.001830 27 H 0.000121 0.000007 0.000036 0.005433 -0.000186 -0.000068 19 20 21 22 23 24 1 C -0.006971 0.000072 0.002636 -0.000808 -0.059870 0.009299 2 C -0.032584 0.003809 -0.005075 -0.007387 0.225241 -0.024273 3 C 0.004397 -0.000075 0.000033 0.000317 -0.044351 -0.005540 4 C -0.000110 0.000001 0.000002 -0.000002 -0.013471 0.000043 5 C 0.000001 0.000000 0.000000 0.000000 0.000047 -0.000096 6 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000002 7 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000002 8 H 0.000000 0.000000 0.000000 0.000000 0.000056 0.000022 9 H -0.000005 0.000000 -0.000001 -0.000008 0.020206 -0.000625 10 H 0.000001 0.000000 0.000000 0.000000 0.000363 0.000029 11 C 0.000148 -0.000002 -0.000017 -0.000019 0.003249 -0.000033 12 H 0.000000 0.000000 0.000000 0.000000 -0.000053 -0.000007 13 H -0.000025 0.000000 0.000000 0.000000 0.000010 0.000019 14 H -0.000083 0.000004 0.000009 -0.000001 0.000012 -0.000003 15 H -0.000065 -0.000007 0.000005 -0.000019 -0.002689 0.007946 16 C 0.361615 -0.028913 -0.032692 -0.035846 -0.052201 -0.004844 17 H -0.041948 -0.004449 0.005184 -0.003031 -0.002223 0.004837 18 H -0.036093 -0.001687 -0.004869 0.005323 0.003707 -0.000061 19 C 5.080691 0.369282 0.378308 0.373478 -0.007463 -0.000081 20 H 0.369282 0.586258 -0.031943 -0.029920 0.000240 -0.000068 21 H 0.378308 -0.031943 0.570872 -0.030262 -0.000135 0.000050 22 H 0.373478 -0.029920 -0.030262 0.556607 0.014736 -0.000003 23 O -0.007463 0.000240 -0.000135 0.014736 8.328496 0.221864 24 H -0.000081 -0.000068 0.000050 -0.000003 0.221864 0.411001 25 H 0.002362 -0.000057 0.002815 0.000985 0.000302 -0.000147 26 H 0.000018 -0.000021 0.000146 0.000038 0.003355 -0.000324 27 H 0.000037 0.000000 -0.000091 -0.000042 -0.000239 -0.000133 25 26 27 1 C 0.364124 0.361758 0.365925 2 C -0.023319 -0.028574 -0.024776 3 C 0.005260 -0.002612 -0.008336 4 C 0.000047 -0.000101 0.003683 5 C -0.000002 -0.000015 -0.000087 6 H 0.000000 0.000000 0.000008 7 H 0.000000 0.000001 0.000005 8 H 0.000000 0.000000 0.000001 9 H -0.000111 0.000104 0.002451 10 H -0.000015 0.000084 0.001963 11 C -0.000002 0.000669 0.000305 12 H 0.000002 0.000007 -0.000031 13 H -0.000103 0.003267 0.000121 14 H -0.000014 -0.000045 0.000007 15 H -0.000175 -0.000007 0.000036 16 C -0.007942 -0.001425 0.005433 17 H -0.000044 -0.000012 -0.000186 18 H 0.000297 0.001830 -0.000068 19 C 0.002362 0.000018 0.000037 20 H -0.000057 -0.000021 0.000000 21 H 0.002815 0.000146 -0.000091 22 H 0.000985 0.000038 -0.000042 23 O 0.000302 0.003355 -0.000239 24 H -0.000147 -0.000324 -0.000133 25 H 0.554812 -0.028694 -0.028330 26 H -0.028694 0.579324 -0.028634 27 H -0.028330 -0.028634 0.553377 Mulliken charges: 1 1 C -0.465067 2 C 0.312923 3 C -0.078861 4 C -0.262377 5 C -0.450423 6 H 0.143510 7 H 0.142370 8 H 0.137258 9 H 0.155056 10 H 0.129098 11 C -0.466602 12 H 0.146739 13 H 0.145308 14 H 0.146443 15 H 0.098056 16 C -0.276391 17 H 0.115401 18 H 0.136754 19 C -0.444914 20 H 0.137476 21 H 0.145025 22 H 0.155862 23 O -0.639182 24 H 0.381123 25 H 0.157946 26 H 0.139865 27 H 0.157604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009652 2 C 0.312923 3 C 0.019195 4 C 0.021777 5 C -0.027285 11 C -0.028112 16 C -0.024235 19 C -0.006551 23 O -0.258059 APT charges: 1 1 C 0.000847 2 C 0.470180 3 C 0.069220 4 C 0.072399 5 C 0.095429 6 H -0.041601 7 H -0.027400 8 H -0.033433 9 H -0.007254 10 H -0.049516 11 C 0.043613 12 H -0.021697 13 H -0.015991 14 H -0.020899 15 H -0.088004 16 C 0.055947 17 H -0.064778 18 H -0.036535 19 C 0.066973 20 H -0.040675 21 H -0.021302 22 H 0.001914 23 O -0.611776 24 H 0.222899 25 H -0.006192 26 H -0.007284 27 H -0.005084 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017714 2 C 0.470180 3 C -0.018784 4 C 0.015630 5 C -0.007006 11 C -0.014973 16 C -0.045366 19 C 0.006910 23 O -0.388877 Electronic spatial extent (au): = 1584.0624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2584 Y= 1.0868 Z= -0.7630 Tot= 1.3528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6342 YY= -62.2619 ZZ= -56.6048 XY= 1.4179 XZ= -0.4532 YZ= 1.6406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8006 YY= -2.4283 ZZ= 3.2288 XY= 1.4179 XZ= -0.4532 YZ= 1.6406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2233 YYY= -2.4051 ZZZ= -6.2328 XYY= -1.3896 XXY= -1.0048 XXZ= 1.4669 XZZ= 3.2963 YZZ= -6.8938 YYZ= -3.1392 XYZ= 0.7466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1477.9179 YYYY= -418.2535 ZZZZ= -288.4842 XXXY= -1.6492 XXXZ= -5.5094 YYYX= 2.3204 YYYZ= 7.4724 ZZZX= -4.6345 ZZZY= 12.0469 XXYY= -308.6459 XXZZ= -290.9182 YYZZ= -108.7783 XXYZ= -2.1809 YYXZ= -2.1542 ZZXY= -3.0999 N-N= 5.114332550146D+02 E-N=-1.929381758454D+03 KE= 3.870944658513D+02 Exact polarizability: 101.241 1.178 82.318 -0.058 0.164 82.092 Approx polarizability: 119.029 0.223 119.222 -0.037 1.479 121.061 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 --- -15.2662 0.0002 0.0005 0.0012 2.8247 12.3260 Low frequencies --- 72.7875 80.5034 88.5767 Diagonal vibrational polarizability: 32.0628498 4.9934092 3.6849023 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 -- 72.7484 80.4827 88.5130 Red. masses -- 2.6950 1.7505 1.8473 Frc consts -- 0.0084 0.0067 0.0085 IR Inten -- 0.0269 0.1290 0.0597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 -0.02 0.04 0.07 -0.02 0.03 -0.06 -0.06 2 6 0.00 -0.03 -0.03 0.01 -0.01 -0.02 -0.01 -0.01 -0.05 3 6 0.00 -0.05 -0.07 0.00 -0.01 -0.02 -0.01 0.02 0.01 4 6 0.02 -0.01 0.01 0.01 -0.07 -0.09 -0.01 0.06 0.08 5 6 -0.08 0.09 0.21 -0.04 0.10 0.03 0.02 -0.06 0.01 6 1 -0.02 0.03 0.22 -0.01 -0.01 -0.08 -0.01 0.04 0.11 7 1 -0.08 0.08 0.40 -0.06 0.08 0.30 0.05 -0.04 -0.22 8 1 -0.23 0.24 0.15 -0.11 0.36 -0.04 0.05 -0.29 0.06 9 1 -0.04 -0.03 -0.09 -0.02 -0.06 -0.28 0.01 0.06 0.22 10 1 0.16 -0.07 0.05 0.08 -0.24 -0.05 -0.05 0.19 0.05 11 6 0.01 -0.01 -0.20 -0.03 -0.05 0.08 0.04 0.03 0.01 12 1 0.01 -0.03 -0.22 0.00 -0.02 0.02 -0.02 0.00 0.17 13 1 0.01 0.08 -0.21 -0.13 -0.13 0.10 0.23 0.06 -0.01 14 1 0.01 -0.06 -0.26 0.01 -0.01 0.20 -0.06 0.03 -0.14 15 1 0.00 -0.14 -0.07 0.02 0.05 -0.02 -0.07 0.01 0.01 16 6 0.02 0.03 0.07 0.00 -0.05 -0.10 -0.01 -0.04 -0.06 17 1 0.07 0.08 0.06 0.04 -0.24 -0.13 0.07 -0.21 -0.11 18 1 -0.03 0.01 0.12 -0.08 0.02 -0.27 -0.11 0.03 -0.21 19 6 0.03 0.06 0.11 0.02 0.04 0.07 0.02 0.07 0.16 20 1 0.04 0.11 0.17 0.01 -0.07 -0.05 0.02 -0.05 0.04 21 1 -0.02 0.02 0.12 0.00 0.31 0.08 -0.04 0.36 0.18 22 1 0.07 0.08 0.06 0.08 -0.04 0.32 0.09 -0.02 0.42 23 8 0.06 0.00 -0.08 0.00 -0.03 0.05 -0.06 -0.01 -0.08 24 1 0.11 0.03 -0.09 0.00 -0.08 0.04 -0.08 0.02 -0.08 25 1 -0.01 0.03 0.01 0.01 0.00 -0.03 -0.02 -0.17 -0.10 26 1 -0.22 -0.11 0.03 0.14 0.10 -0.08 0.16 -0.06 -0.05 27 1 0.00 -0.22 -0.10 0.01 0.16 0.05 -0.03 0.03 -0.03 4 5 6 A A A Frequencies -- 164.1050 201.0874 217.4142 Red. masses -- 2.5561 1.0585 1.0972 Frc consts -- 0.0406 0.0252 0.0306 IR Inten -- 0.2302 0.5509 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.04 0.00 -0.04 0.01 -0.01 0.02 -0.02 2 6 0.00 -0.08 0.04 0.00 0.00 0.02 0.01 -0.01 -0.02 3 6 0.01 -0.08 0.03 0.00 0.00 0.02 0.00 -0.01 -0.02 4 6 -0.07 0.02 0.02 0.00 0.01 0.02 -0.01 0.00 0.00 5 6 0.00 0.14 -0.09 0.02 0.01 -0.02 -0.02 0.02 0.02 6 1 -0.14 0.30 -0.09 0.00 0.02 -0.03 -0.14 0.34 0.30 7 1 0.15 0.21 -0.21 0.03 0.01 -0.05 0.21 0.13 -0.31 8 1 0.04 0.04 -0.06 0.05 -0.01 -0.01 -0.14 -0.37 0.10 9 1 -0.17 -0.01 0.06 0.00 0.01 0.03 -0.04 -0.01 0.03 10 1 -0.12 0.06 0.00 -0.02 0.02 0.01 0.01 0.04 0.00 11 6 0.08 -0.05 -0.02 -0.02 0.01 0.00 -0.02 -0.03 0.03 12 1 0.01 -0.08 0.18 0.04 0.04 -0.16 0.09 0.06 -0.25 13 1 0.32 0.02 -0.05 -0.18 0.01 0.01 -0.36 -0.14 0.07 14 1 -0.05 -0.08 -0.23 0.08 -0.01 0.11 0.17 -0.03 0.32 15 1 0.02 -0.12 0.03 0.01 -0.01 0.02 0.00 0.01 -0.02 16 6 -0.09 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 17 1 -0.15 -0.03 0.01 -0.03 -0.03 0.00 0.03 -0.02 -0.02 18 1 -0.18 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.01 -0.02 19 6 -0.01 0.19 -0.08 0.00 0.00 -0.02 0.02 0.02 0.01 20 1 -0.12 0.32 -0.07 -0.07 -0.22 -0.33 0.04 0.11 0.13 21 1 0.02 0.18 -0.09 0.16 0.33 -0.08 -0.05 -0.09 0.03 22 1 0.13 0.21 -0.14 -0.09 -0.12 0.30 0.08 0.06 -0.10 23 8 0.05 -0.09 0.08 0.00 0.01 -0.01 0.02 -0.01 -0.01 24 1 0.03 -0.13 0.08 0.08 0.04 -0.02 0.04 -0.02 -0.01 25 1 0.06 -0.03 0.02 0.17 0.31 0.03 -0.01 0.03 0.01 26 1 0.01 -0.07 0.05 -0.40 -0.08 0.09 -0.03 0.03 -0.04 27 1 0.07 -0.10 0.05 0.20 -0.37 -0.09 -0.01 0.02 -0.02 7 8 9 A A A Frequencies -- 232.8027 244.8071 285.5031 Red. masses -- 1.3210 1.3685 2.0124 Frc consts -- 0.0422 0.0483 0.0966 IR Inten -- 0.6823 2.8769 0.2153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.01 0.05 -0.01 0.02 0.15 0.03 -0.02 2 6 0.00 0.02 -0.03 0.01 0.02 0.02 0.02 0.02 0.00 3 6 -0.01 0.00 -0.04 -0.01 -0.03 0.00 -0.03 -0.04 0.06 4 6 0.01 -0.03 -0.05 -0.01 -0.04 -0.02 -0.03 -0.03 0.07 5 6 -0.03 0.00 0.02 -0.02 0.04 0.00 0.05 0.09 -0.04 6 1 -0.07 0.17 0.20 -0.11 0.22 0.12 -0.06 0.15 -0.15 7 1 0.10 0.06 -0.13 0.13 0.10 -0.15 0.13 0.12 -0.06 8 1 -0.14 -0.20 0.06 -0.09 -0.14 0.03 0.14 0.11 -0.04 9 1 0.01 -0.03 -0.11 -0.04 -0.04 -0.05 -0.07 -0.04 0.07 10 1 0.06 -0.08 -0.03 0.00 -0.06 -0.01 -0.06 -0.02 0.06 11 6 0.03 -0.02 0.07 -0.04 -0.03 -0.04 -0.16 -0.03 -0.03 12 1 -0.11 -0.09 0.48 -0.07 -0.07 0.01 -0.23 -0.18 0.05 13 1 0.45 -0.03 0.03 0.02 0.00 -0.05 -0.06 0.08 -0.05 14 1 -0.21 0.04 -0.20 -0.09 -0.03 -0.10 -0.29 0.01 -0.17 15 1 -0.02 0.06 -0.04 0.02 -0.05 0.00 -0.05 -0.09 0.06 16 6 0.02 0.01 -0.01 0.00 0.06 0.06 0.02 0.00 -0.03 17 1 0.03 0.01 -0.02 -0.02 0.15 0.08 0.07 -0.05 -0.05 18 1 0.03 0.01 -0.01 0.06 0.03 0.14 0.02 0.01 -0.07 19 6 0.00 -0.05 0.01 -0.04 -0.05 -0.01 -0.01 -0.07 0.07 20 1 0.03 -0.09 0.00 -0.06 -0.30 -0.30 0.11 0.01 0.31 21 1 -0.01 -0.04 0.01 0.13 0.20 -0.07 -0.17 -0.29 0.13 22 1 -0.05 -0.06 0.03 -0.23 -0.16 0.27 0.00 0.00 -0.12 23 8 0.04 0.01 0.01 0.05 0.04 -0.02 0.00 0.03 -0.04 24 1 0.15 -0.01 -0.01 -0.06 0.06 0.00 -0.06 0.06 -0.03 25 1 0.01 0.27 0.07 -0.07 -0.29 -0.07 0.27 0.25 -0.08 26 1 -0.32 0.06 -0.01 0.39 0.00 0.00 -0.05 0.02 -0.01 27 1 0.02 -0.11 -0.08 -0.09 0.23 0.10 0.32 -0.16 0.01 10 11 12 A A A Frequencies -- 309.1274 326.7754 336.7842 Red. masses -- 2.5139 2.5645 1.8374 Frc consts -- 0.1415 0.1613 0.1228 IR Inten -- 0.7472 1.9226 26.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.04 -0.19 -0.02 0.02 0.01 0.06 -0.01 2 6 0.00 0.01 0.05 0.00 0.00 0.00 -0.03 0.00 -0.01 3 6 0.03 0.08 -0.02 0.04 0.00 0.01 0.02 -0.03 0.00 4 6 0.09 -0.04 -0.13 0.14 -0.04 0.08 0.07 -0.08 -0.01 5 6 0.00 -0.03 0.03 0.21 0.09 0.03 0.09 0.01 0.01 6 1 0.00 0.13 0.27 0.09 0.18 -0.06 0.02 0.08 0.01 7 1 0.11 0.02 -0.11 0.34 0.13 0.02 0.20 0.05 0.00 8 1 -0.19 -0.24 0.05 0.28 0.11 0.03 0.07 -0.01 0.01 9 1 0.14 -0.01 -0.31 0.13 -0.04 0.04 0.09 -0.07 -0.10 10 1 0.16 -0.22 -0.08 0.14 -0.05 0.08 0.10 -0.17 0.01 11 6 -0.09 0.08 -0.05 -0.11 -0.02 -0.01 0.13 -0.02 -0.02 12 1 -0.16 -0.05 0.04 -0.15 -0.14 0.01 0.19 0.10 -0.09 13 1 0.02 0.15 -0.06 -0.10 0.02 -0.01 0.08 -0.02 -0.01 14 1 -0.21 0.13 -0.16 -0.21 0.06 -0.04 0.24 -0.11 0.02 15 1 0.13 0.10 -0.02 -0.01 -0.03 0.02 0.01 -0.02 0.00 16 6 0.03 -0.04 0.04 -0.02 -0.04 -0.04 -0.08 0.05 0.01 17 1 0.01 -0.04 0.04 -0.05 -0.13 -0.05 -0.07 0.10 0.02 18 1 0.00 -0.03 0.03 -0.04 0.00 -0.13 -0.08 0.02 0.08 19 6 0.08 0.05 -0.03 0.00 0.01 -0.05 -0.13 0.01 0.05 20 1 0.00 0.14 -0.04 -0.03 0.01 -0.09 -0.06 -0.03 0.09 21 1 0.14 0.03 -0.05 0.01 0.07 -0.05 -0.17 -0.03 0.06 22 1 0.16 0.08 -0.09 0.02 0.00 0.00 -0.18 0.01 0.04 23 8 -0.19 -0.01 0.07 -0.03 0.00 -0.02 -0.05 0.00 -0.03 24 1 -0.32 -0.02 0.08 0.17 0.05 -0.05 -0.71 -0.06 0.07 25 1 0.12 -0.04 -0.06 -0.32 -0.21 0.16 0.07 0.18 0.00 26 1 0.05 -0.12 0.13 -0.07 -0.01 0.00 -0.09 0.07 -0.05 27 1 0.14 -0.17 0.03 -0.38 0.15 -0.07 0.09 -0.02 0.02 13 14 15 A A A Frequencies -- 351.8958 373.3571 404.4474 Red. masses -- 1.5194 2.1760 2.4334 Frc consts -- 0.1109 0.1787 0.2345 IR Inten -- 54.0135 47.7556 2.8519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 -0.03 -0.14 0.02 -0.05 0.02 0.11 2 6 0.02 -0.01 -0.03 0.03 0.05 0.02 0.01 0.03 0.09 3 6 0.00 -0.03 -0.02 0.02 0.05 -0.01 -0.04 -0.03 0.14 4 6 -0.04 0.03 0.04 0.01 0.05 -0.03 -0.07 -0.12 0.01 5 6 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.06 -0.02 -0.03 6 1 -0.01 -0.04 -0.07 0.03 -0.03 0.07 -0.14 0.07 -0.03 7 1 -0.07 -0.01 0.03 -0.06 -0.02 -0.01 0.05 0.02 -0.06 8 1 0.02 0.07 -0.01 -0.06 -0.04 0.01 -0.07 -0.05 -0.02 9 1 -0.09 0.00 0.16 0.02 0.05 -0.01 -0.04 -0.10 -0.17 10 1 -0.06 0.14 0.01 0.02 0.05 -0.03 -0.12 -0.32 0.04 11 6 -0.05 -0.06 0.02 -0.04 0.05 0.00 0.07 0.04 -0.03 12 1 -0.08 -0.10 0.08 -0.06 -0.01 -0.01 0.13 0.13 -0.10 13 1 -0.01 -0.10 0.02 -0.06 0.04 0.00 0.10 0.23 -0.06 14 1 -0.10 0.00 0.02 -0.08 0.09 0.01 0.17 -0.15 -0.16 15 1 -0.03 -0.02 -0.02 0.05 0.07 -0.01 -0.02 -0.06 0.13 16 6 0.09 0.00 0.04 -0.03 0.01 -0.11 0.04 -0.07 -0.06 17 1 0.11 0.08 0.04 -0.05 -0.22 -0.13 -0.01 -0.34 -0.08 18 1 0.09 -0.03 0.11 -0.02 0.09 -0.30 0.07 0.04 -0.32 19 6 0.12 0.02 -0.02 -0.07 -0.04 0.00 0.08 0.00 -0.04 20 1 0.06 0.01 -0.12 0.03 -0.05 0.11 0.04 0.08 0.00 21 1 0.22 0.09 -0.06 -0.19 -0.10 0.05 0.06 -0.01 -0.03 22 1 0.10 0.01 0.02 -0.10 -0.02 -0.03 0.18 0.01 -0.08 23 8 0.01 -0.02 -0.02 0.18 0.04 0.08 0.02 0.12 -0.10 24 1 -0.79 -0.12 0.10 -0.56 -0.15 0.18 -0.15 0.29 -0.07 25 1 -0.06 0.09 0.07 -0.05 -0.21 -0.03 -0.08 0.00 0.21 26 1 -0.11 0.07 -0.07 -0.04 -0.24 0.22 -0.07 0.03 0.09 27 1 -0.08 0.05 -0.04 -0.06 -0.22 -0.17 -0.11 0.06 0.07 16 17 18 A A A Frequencies -- 465.9991 495.0200 599.1879 Red. masses -- 2.9363 2.7624 2.5711 Frc consts -- 0.3757 0.3988 0.5439 IR Inten -- 11.3813 4.7760 1.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.12 -0.01 0.02 -0.11 -0.02 0.00 0.02 2 6 0.02 -0.13 0.08 -0.02 -0.07 -0.08 0.16 -0.04 -0.01 3 6 0.09 0.04 -0.01 -0.08 0.09 0.12 0.14 -0.02 0.15 4 6 0.05 0.12 -0.07 -0.02 -0.08 0.04 -0.02 0.01 -0.02 5 6 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.07 0.00 -0.02 6 1 0.12 -0.07 0.14 -0.08 0.07 -0.06 0.01 -0.04 0.08 7 1 -0.14 -0.05 0.00 0.12 0.03 -0.05 -0.15 -0.03 -0.03 8 1 -0.11 -0.06 0.01 0.07 -0.03 0.00 -0.15 -0.06 -0.02 9 1 0.04 0.11 -0.01 0.09 -0.03 -0.21 -0.07 0.00 -0.05 10 1 0.07 0.16 -0.08 -0.04 -0.35 0.09 -0.11 -0.06 -0.01 11 6 -0.05 0.03 0.01 -0.04 0.22 0.01 0.00 0.00 0.01 12 1 -0.12 -0.16 0.02 -0.02 0.21 -0.11 -0.04 -0.24 -0.13 13 1 -0.09 0.04 0.01 -0.08 0.44 -0.01 -0.10 0.23 -0.01 14 1 -0.19 0.18 0.01 0.00 0.09 -0.11 -0.10 0.05 -0.09 15 1 0.20 0.08 -0.01 -0.20 0.15 0.12 0.16 0.00 0.14 16 6 -0.10 -0.12 0.07 0.00 -0.03 0.05 0.05 0.16 -0.11 17 1 -0.16 -0.22 0.07 0.04 0.17 0.06 0.01 0.26 -0.08 18 1 -0.17 -0.09 -0.01 -0.03 -0.11 0.24 0.00 0.10 0.03 19 6 -0.08 0.00 0.00 0.02 0.00 0.01 -0.05 0.02 0.00 20 1 -0.17 0.08 -0.03 -0.03 0.01 -0.05 0.22 -0.20 0.09 21 1 -0.01 0.02 -0.02 0.08 0.05 -0.01 -0.25 -0.02 0.07 22 1 -0.01 0.01 -0.03 0.04 -0.01 0.04 -0.24 -0.02 0.09 23 8 0.09 -0.06 -0.18 0.12 -0.14 0.00 -0.08 -0.10 -0.02 24 1 -0.16 0.15 -0.13 -0.05 -0.28 0.02 0.07 -0.06 -0.04 25 1 0.07 0.21 0.26 -0.02 0.03 -0.06 -0.10 -0.03 0.37 26 1 -0.02 0.22 -0.16 0.00 0.08 -0.23 -0.15 0.04 -0.06 27 1 0.06 0.18 0.32 -0.02 0.09 -0.03 -0.20 0.09 -0.17 19 20 21 A A A Frequencies -- 729.2433 788.1140 797.7517 Red. masses -- 2.9880 1.3104 1.2283 Frc consts -- 0.9362 0.4795 0.4606 IR Inten -- 3.2700 1.8019 1.1743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.24 0.01 0.00 -0.03 0.02 0.00 0.04 2 6 -0.01 -0.03 0.01 0.03 0.00 0.00 0.01 0.00 -0.02 3 6 -0.14 0.03 -0.16 0.05 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.02 -0.05 0.02 0.00 -0.11 -0.03 0.00 -0.01 -0.01 5 6 0.03 -0.01 0.02 -0.01 -0.03 -0.02 0.00 0.00 0.00 6 1 -0.12 0.06 -0.13 -0.15 0.15 0.02 0.00 0.01 0.02 7 1 0.19 0.05 0.05 0.30 0.07 0.31 0.03 0.01 0.04 8 1 0.12 0.08 0.01 -0.31 0.20 -0.11 -0.05 0.02 -0.01 9 1 0.06 -0.03 0.09 0.03 -0.13 0.52 0.01 -0.01 0.06 10 1 0.06 0.07 0.01 -0.22 0.39 -0.16 -0.03 0.05 -0.02 11 6 -0.04 0.09 -0.01 0.00 0.07 0.02 -0.01 0.00 0.00 12 1 0.01 0.37 0.17 0.00 0.07 0.00 -0.01 0.01 0.01 13 1 0.10 -0.20 0.01 -0.01 0.10 0.02 0.01 0.00 0.00 14 1 0.08 0.06 0.12 -0.01 0.08 0.01 0.00 -0.01 -0.01 15 1 -0.15 -0.02 -0.16 0.12 0.07 -0.03 0.01 0.00 0.00 16 6 0.06 0.12 -0.09 0.00 -0.02 0.03 -0.03 -0.08 -0.08 17 1 0.04 0.15 -0.08 0.01 -0.09 0.02 -0.16 0.46 0.02 18 1 0.05 0.11 -0.05 -0.05 0.01 -0.03 0.20 -0.27 0.39 19 6 0.04 0.02 -0.02 -0.02 0.01 0.01 -0.01 -0.03 -0.03 20 1 0.27 -0.17 0.07 -0.06 0.01 -0.03 0.01 0.11 0.13 21 1 -0.14 -0.04 0.05 0.04 -0.03 -0.02 -0.32 0.29 0.09 22 1 -0.13 -0.02 0.06 -0.05 0.02 -0.03 0.41 -0.09 0.18 23 8 0.00 -0.13 -0.07 -0.01 0.01 0.01 0.01 0.05 0.01 24 1 -0.01 -0.06 -0.07 0.02 0.02 0.00 -0.03 0.04 0.01 25 1 0.06 0.02 0.24 0.00 0.00 0.02 -0.01 -0.03 0.09 26 1 0.04 -0.01 0.22 -0.02 0.00 -0.03 -0.02 -0.02 0.09 27 1 0.07 -0.02 0.32 -0.02 0.01 -0.07 -0.03 -0.01 -0.05 22 23 24 A A A Frequencies -- 846.5472 911.4465 932.0700 Red. masses -- 1.9194 1.7628 2.0197 Frc consts -- 0.8104 0.8628 1.0338 IR Inten -- 1.2876 3.5018 17.6081 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.08 -0.01 -0.02 0.01 0.11 0.06 2 6 0.13 0.00 -0.01 0.15 -0.01 -0.02 0.01 0.17 -0.03 3 6 0.08 0.02 -0.11 -0.13 -0.01 0.01 0.01 0.03 0.02 4 6 -0.04 -0.06 0.11 0.00 0.05 -0.05 0.01 0.00 0.02 5 6 -0.09 -0.01 0.01 0.06 0.01 0.00 -0.02 0.00 -0.02 6 1 -0.28 0.01 -0.31 0.20 -0.05 0.16 -0.02 0.01 0.00 7 1 -0.04 0.02 -0.20 -0.02 -0.02 0.05 -0.01 0.00 0.01 8 1 0.30 -0.02 0.06 -0.07 -0.03 0.00 -0.06 0.01 -0.02 9 1 -0.06 -0.06 -0.14 -0.01 0.05 -0.05 0.05 0.01 0.01 10 1 0.17 -0.23 0.17 -0.09 0.03 -0.06 -0.03 -0.01 0.01 11 6 0.02 0.08 -0.03 -0.07 -0.02 -0.01 0.01 -0.05 0.00 12 1 -0.05 0.02 0.14 0.04 0.41 0.11 0.01 -0.11 -0.08 13 1 -0.01 -0.27 0.01 0.16 -0.08 -0.02 -0.01 0.06 -0.01 14 1 -0.08 0.36 0.22 0.18 -0.32 -0.04 0.00 -0.09 -0.07 15 1 0.06 -0.15 -0.10 -0.11 -0.08 0.01 -0.07 0.11 0.02 16 6 0.00 -0.06 0.04 0.01 -0.04 0.03 0.02 -0.04 0.02 17 1 0.00 -0.07 0.04 0.07 -0.08 0.01 0.18 -0.01 -0.01 18 1 -0.08 -0.07 0.05 -0.08 -0.04 0.02 0.14 -0.02 -0.01 19 6 -0.06 0.01 0.01 -0.05 0.02 0.02 -0.07 -0.02 0.03 20 1 -0.15 0.06 -0.04 -0.15 0.04 -0.07 -0.35 0.20 -0.09 21 1 0.01 0.01 -0.02 0.08 -0.03 -0.03 0.15 0.06 -0.05 22 1 -0.04 0.02 -0.03 -0.10 0.04 -0.05 0.09 0.03 -0.08 23 8 -0.02 0.03 0.01 -0.01 0.02 0.01 0.00 -0.14 -0.06 24 1 -0.02 0.05 0.01 0.00 0.01 0.01 0.01 -0.08 -0.07 25 1 -0.04 -0.05 0.19 -0.05 -0.06 0.45 -0.07 -0.15 -0.15 26 1 -0.06 -0.01 0.01 -0.15 0.01 -0.07 0.06 -0.17 0.61 27 1 -0.09 0.03 -0.21 -0.18 0.09 -0.34 -0.02 -0.12 -0.32 25 26 27 A A A Frequencies -- 976.6257 996.8688 1003.7105 Red. masses -- 1.6014 1.4570 1.7451 Frc consts -- 0.8999 0.8531 1.0359 IR Inten -- 19.2989 0.1357 21.8342 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.08 0.01 -0.01 0.00 -0.02 -0.01 -0.10 2 6 0.01 -0.05 -0.11 0.00 0.00 -0.01 0.03 0.03 0.13 3 6 -0.02 0.07 -0.03 -0.03 0.11 0.05 -0.03 0.06 0.01 4 6 0.04 0.00 0.01 0.02 0.05 0.05 0.08 0.02 0.01 5 6 -0.06 -0.02 0.01 -0.02 -0.05 -0.05 -0.09 -0.03 0.00 6 1 -0.26 0.06 -0.22 -0.14 0.15 0.04 -0.31 0.07 -0.25 7 1 0.08 0.04 -0.06 0.23 0.04 0.21 0.09 0.05 -0.07 8 1 0.14 0.06 0.01 -0.30 0.14 -0.13 0.12 0.08 0.00 9 1 0.12 0.03 0.05 0.45 0.19 -0.09 0.23 0.07 0.04 10 1 0.20 0.09 0.02 -0.25 -0.19 0.06 0.26 0.11 0.02 11 6 0.02 -0.09 0.04 0.04 -0.07 -0.08 -0.05 -0.06 0.00 12 1 0.05 -0.21 -0.22 -0.04 -0.18 0.07 0.03 0.19 0.02 13 1 -0.06 0.33 0.00 -0.02 -0.38 -0.03 0.11 -0.01 -0.02 14 1 -0.01 -0.25 -0.23 -0.06 0.18 0.13 0.12 -0.31 -0.09 15 1 -0.12 0.43 -0.04 -0.17 -0.15 0.07 0.17 0.11 0.00 16 6 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.03 0.02 0.04 17 1 0.20 0.03 -0.05 -0.03 0.02 0.00 -0.26 -0.12 0.10 18 1 -0.11 -0.06 0.06 -0.12 -0.02 0.03 0.24 0.09 -0.11 19 6 -0.03 0.02 0.02 0.03 0.00 0.00 -0.01 0.00 -0.04 20 1 -0.09 0.00 -0.07 0.07 -0.06 -0.01 0.11 0.01 0.11 21 1 0.10 -0.06 -0.03 0.03 -0.05 0.00 -0.25 0.12 0.04 22 1 -0.11 0.04 -0.06 -0.04 0.00 0.00 0.10 -0.05 0.10 23 8 0.00 0.07 0.02 0.01 0.00 0.00 0.00 -0.07 -0.01 24 1 0.03 -0.16 0.01 0.00 -0.05 0.00 -0.02 0.15 0.00 25 1 0.02 0.02 0.21 0.00 0.01 0.09 0.00 0.04 -0.08 26 1 -0.03 0.03 -0.06 -0.03 0.01 -0.03 -0.01 0.04 -0.19 27 1 0.00 0.04 0.14 -0.02 0.02 -0.01 -0.01 0.03 -0.04 28 29 30 A A A Frequencies -- 1015.0068 1046.3036 1071.8352 Red. masses -- 1.6118 2.5321 1.8115 Frc consts -- 0.9784 1.6332 1.2262 IR Inten -- 2.4625 3.4973 1.7700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 -0.03 -0.01 0.04 -0.06 0.05 0.00 2 6 -0.02 -0.01 -0.01 -0.02 0.00 -0.06 0.05 -0.04 0.00 3 6 0.01 0.01 0.01 0.02 -0.10 0.04 0.00 0.03 -0.02 4 6 -0.02 0.00 0.01 0.24 -0.02 0.09 0.00 -0.01 0.03 5 6 0.02 0.00 -0.01 -0.14 0.07 -0.13 0.01 0.01 -0.03 6 1 0.06 0.00 0.08 0.05 -0.05 0.05 0.10 -0.01 0.10 7 1 0.01 -0.01 0.05 -0.37 -0.02 -0.14 -0.06 -0.02 0.03 8 1 -0.09 0.00 -0.02 -0.33 -0.05 -0.13 -0.12 -0.02 -0.03 9 1 0.02 0.02 -0.03 0.16 -0.05 0.13 -0.03 -0.02 -0.01 10 1 -0.12 -0.07 0.01 0.28 0.05 0.08 -0.11 -0.08 0.03 11 6 0.00 0.01 -0.02 -0.07 0.06 0.01 -0.01 -0.01 0.00 12 1 -0.03 -0.02 0.05 0.00 0.35 0.12 0.01 0.03 -0.02 13 1 0.00 -0.10 0.00 0.12 -0.04 0.01 0.02 0.02 -0.01 14 1 -0.02 0.08 0.06 0.13 -0.11 0.05 0.02 -0.07 -0.03 15 1 -0.03 -0.09 0.02 -0.10 -0.33 0.06 -0.16 0.06 -0.01 16 6 0.16 0.01 0.00 -0.02 0.00 -0.03 0.14 -0.13 0.03 17 1 0.24 -0.04 -0.03 0.11 0.08 -0.05 0.03 -0.07 0.06 18 1 0.49 0.08 -0.14 -0.09 -0.04 0.05 -0.10 -0.18 0.14 19 6 -0.15 0.00 0.00 0.01 -0.01 0.03 -0.07 0.13 -0.06 20 1 -0.38 0.25 -0.02 -0.07 0.01 -0.05 0.30 -0.21 0.05 21 1 -0.06 0.19 -0.03 0.14 -0.06 -0.02 -0.36 -0.05 0.04 22 1 0.15 0.03 -0.04 -0.02 0.02 -0.05 -0.45 0.06 0.09 23 8 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.02 0.01 24 1 0.02 -0.12 0.00 0.01 -0.13 -0.01 -0.01 0.17 0.01 25 1 0.07 0.13 0.02 0.01 0.03 -0.07 0.00 -0.01 -0.37 26 1 0.01 0.09 -0.31 0.05 0.00 0.03 0.14 -0.05 0.20 27 1 0.06 0.05 0.34 0.06 -0.02 0.17 0.13 -0.13 0.09 31 32 33 A A A Frequencies -- 1107.0136 1135.9799 1164.6808 Red. masses -- 1.5804 1.8461 1.8757 Frc consts -- 1.1411 1.4036 1.4991 IR Inten -- 1.8796 3.8907 43.7189 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.04 -0.04 0.03 0.06 -0.03 -0.05 2 6 0.04 0.06 -0.04 0.01 0.07 -0.05 -0.10 0.02 0.11 3 6 -0.02 0.04 -0.08 0.12 0.15 0.05 -0.06 0.09 -0.01 4 6 0.02 -0.06 0.07 -0.06 -0.07 0.01 0.04 -0.11 0.03 5 6 0.01 0.06 -0.06 0.02 0.02 0.02 0.00 0.08 -0.03 6 1 0.24 -0.07 0.18 0.08 -0.06 0.03 0.20 -0.10 0.08 7 1 -0.25 -0.04 -0.01 -0.09 -0.02 -0.04 -0.30 -0.03 -0.11 8 1 -0.21 -0.09 -0.05 0.07 -0.07 0.05 -0.05 -0.13 0.02 9 1 -0.09 -0.10 0.05 -0.23 -0.12 0.07 -0.06 -0.14 0.18 10 1 -0.09 -0.07 0.05 -0.19 -0.03 -0.01 0.05 0.10 0.00 11 6 0.04 -0.02 0.02 -0.07 -0.06 -0.07 0.05 -0.02 -0.03 12 1 0.02 -0.18 -0.11 0.01 0.32 0.12 -0.02 -0.20 0.00 13 1 -0.07 0.13 0.01 0.22 -0.29 -0.06 -0.05 -0.13 -0.01 14 1 -0.06 0.03 -0.06 0.18 -0.26 0.03 -0.04 0.11 0.02 15 1 -0.30 0.17 -0.07 0.33 0.20 0.04 0.08 0.22 -0.02 16 6 -0.04 0.02 0.10 -0.05 -0.02 -0.02 0.02 -0.04 -0.07 17 1 -0.35 -0.25 0.14 -0.05 0.05 -0.01 0.21 0.20 -0.09 18 1 0.05 0.14 -0.16 -0.14 -0.06 0.07 0.07 -0.10 0.10 19 6 0.02 -0.03 -0.05 0.03 0.00 0.02 0.00 0.04 0.03 20 1 0.14 0.01 0.12 0.02 -0.03 -0.02 -0.02 -0.05 -0.08 21 1 -0.23 0.11 0.04 0.07 -0.06 0.00 0.12 -0.10 -0.01 22 1 0.17 -0.08 0.12 -0.04 0.01 -0.02 -0.18 0.07 -0.06 23 8 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.02 -0.04 0.01 24 1 0.02 -0.22 -0.02 0.05 -0.35 -0.04 -0.04 0.42 0.04 25 1 0.02 0.03 0.17 0.05 0.11 -0.07 -0.01 -0.02 0.25 26 1 -0.03 0.03 -0.10 0.06 0.04 -0.11 -0.15 0.03 -0.17 27 1 -0.03 0.05 0.03 0.06 0.01 0.26 -0.12 0.11 -0.15 34 35 36 A A A Frequencies -- 1176.1997 1215.9635 1225.1416 Red. masses -- 1.8141 2.1620 2.2981 Frc consts -- 1.4787 1.8834 2.0323 IR Inten -- 21.4352 10.0760 15.8520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.01 0.03 -0.07 -0.01 -0.07 -0.08 0.00 2 6 0.14 -0.08 0.05 -0.07 0.16 0.05 0.16 0.20 0.01 3 6 0.02 0.04 -0.09 0.08 -0.07 -0.12 -0.10 -0.05 0.04 4 6 -0.03 0.00 0.07 -0.05 0.07 0.09 0.02 -0.01 -0.09 5 6 0.02 0.00 -0.04 0.03 -0.05 -0.05 -0.02 0.02 0.05 6 1 0.07 0.02 0.10 -0.04 0.10 0.09 -0.03 -0.05 -0.09 7 1 -0.01 -0.02 0.10 0.16 -0.01 0.19 -0.02 0.02 -0.11 8 1 -0.18 0.00 -0.06 -0.21 0.09 -0.10 0.19 -0.02 0.08 9 1 -0.02 0.01 -0.08 0.02 0.11 -0.24 0.10 0.01 0.08 10 1 -0.12 -0.17 0.09 -0.03 -0.25 0.15 0.03 0.20 -0.13 11 6 -0.02 -0.02 0.03 -0.03 0.00 0.09 0.06 0.01 0.00 12 1 0.04 0.07 -0.07 0.05 0.08 -0.12 -0.01 -0.18 -0.01 13 1 0.03 0.13 0.00 0.03 0.35 0.04 -0.13 0.01 0.02 14 1 0.02 -0.14 -0.08 0.02 -0.20 -0.13 -0.10 0.20 0.03 15 1 -0.17 0.20 -0.09 0.22 -0.21 -0.11 -0.30 -0.17 0.05 16 6 -0.05 0.07 -0.07 -0.01 -0.07 -0.04 -0.02 -0.07 -0.05 17 1 -0.04 0.12 -0.06 0.01 0.13 -0.01 -0.25 0.10 0.04 18 1 -0.12 0.02 0.03 0.06 -0.12 0.10 -0.13 -0.15 0.15 19 6 0.00 -0.07 0.06 0.02 0.05 0.02 0.02 0.02 0.04 20 1 -0.23 0.11 -0.05 0.07 -0.08 -0.05 -0.05 -0.02 -0.06 21 1 0.26 0.00 -0.03 0.04 -0.12 0.01 0.12 -0.10 0.00 22 1 0.18 0.00 -0.10 -0.23 0.05 -0.02 -0.16 0.05 -0.05 23 8 -0.01 -0.02 0.03 0.01 -0.03 -0.01 -0.01 -0.04 -0.01 24 1 -0.06 0.55 0.06 0.00 -0.08 -0.02 -0.01 0.01 -0.01 25 1 0.02 0.05 -0.30 0.05 0.07 0.19 0.10 0.21 -0.14 26 1 0.13 0.00 -0.02 -0.10 0.06 -0.25 0.12 0.07 -0.28 27 1 0.10 -0.09 0.15 -0.09 0.12 0.04 0.08 0.02 0.38 37 38 39 A A A Frequencies -- 1306.9816 1313.9706 1321.6311 Red. masses -- 1.2779 1.2843 1.2827 Frc consts -- 1.2861 1.3065 1.3200 IR Inten -- 28.5737 0.7260 7.6026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 -0.02 0.00 0.00 -0.02 0.02 -0.01 2 6 -0.03 0.07 -0.04 0.03 0.03 -0.01 0.04 -0.02 0.03 3 6 0.03 -0.01 0.01 -0.07 -0.03 0.05 -0.08 0.02 -0.03 4 6 0.01 0.01 -0.02 -0.04 0.02 0.04 -0.05 -0.05 0.02 5 6 -0.01 0.00 0.02 0.03 -0.04 -0.07 0.01 0.05 0.00 6 1 -0.03 -0.01 -0.04 0.04 0.08 0.14 0.13 -0.06 0.05 7 1 0.01 0.01 -0.03 0.12 -0.02 0.20 -0.14 0.00 -0.03 8 1 0.05 0.00 0.02 -0.19 0.06 -0.11 0.02 -0.10 0.04 9 1 0.03 0.01 0.00 -0.28 -0.04 -0.09 0.50 0.12 0.05 10 1 -0.13 -0.01 -0.03 0.66 0.09 0.14 -0.05 0.02 0.01 11 6 -0.01 0.00 0.00 0.02 0.00 -0.04 0.03 -0.01 0.04 12 1 0.02 0.06 -0.01 -0.02 -0.02 0.08 0.04 -0.04 -0.05 13 1 0.03 0.00 0.00 -0.05 -0.11 -0.02 -0.08 0.14 0.03 14 1 0.01 -0.02 0.00 -0.03 0.13 0.06 -0.08 0.02 -0.07 15 1 -0.08 -0.06 0.01 0.27 0.34 0.03 0.61 -0.20 -0.05 16 6 0.01 0.02 0.05 0.01 0.00 0.01 0.02 0.02 -0.01 17 1 0.53 -0.05 -0.09 0.10 -0.02 -0.02 0.14 -0.01 -0.04 18 1 -0.55 0.01 0.04 -0.17 -0.01 0.03 -0.24 -0.02 0.05 19 6 -0.01 -0.04 -0.08 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 20 1 0.05 0.08 0.11 -0.01 0.03 0.02 -0.02 0.03 0.03 21 1 -0.23 0.17 0.00 -0.05 0.04 0.00 -0.03 0.06 -0.01 22 1 0.18 -0.10 0.11 0.03 -0.02 0.02 0.08 -0.03 0.01 23 8 0.01 -0.04 0.02 0.00 0.00 0.00 -0.01 0.02 -0.02 24 1 -0.05 0.39 0.04 0.01 -0.03 0.00 0.02 -0.28 -0.03 25 1 0.04 0.07 0.08 -0.01 0.02 0.00 -0.01 -0.01 -0.09 26 1 -0.02 0.01 -0.07 0.04 0.00 -0.01 0.05 -0.01 0.04 27 1 -0.03 0.07 0.09 0.03 -0.02 0.07 0.04 -0.05 0.01 40 41 42 A A A Frequencies -- 1371.4701 1386.0874 1393.4795 Red. masses -- 1.3542 1.5096 1.4705 Frc consts -- 1.5007 1.7089 1.6823 IR Inten -- 1.3272 0.4597 5.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.03 0.00 -0.02 -0.01 0.00 -0.02 2 6 0.00 0.02 -0.06 -0.08 0.01 0.00 0.00 -0.01 -0.09 3 6 0.03 -0.13 0.01 0.04 -0.01 0.01 0.06 0.08 0.02 4 6 -0.05 0.00 0.01 -0.04 -0.01 -0.01 -0.12 -0.05 -0.02 5 6 -0.01 0.03 0.00 0.00 0.01 0.00 0.02 0.02 -0.02 6 1 0.08 -0.05 0.04 0.03 -0.02 0.01 0.10 -0.02 0.05 7 1 -0.05 0.02 -0.01 -0.01 0.00 0.02 -0.03 -0.01 0.09 8 1 0.08 -0.07 0.04 0.00 -0.03 0.01 -0.03 -0.09 0.00 9 1 0.57 0.19 0.02 0.15 0.05 0.01 0.29 0.08 0.03 10 1 -0.12 -0.06 0.01 0.11 0.05 0.01 0.52 0.23 0.02 11 6 -0.02 0.01 -0.04 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 12 1 -0.03 0.13 0.11 0.02 0.09 0.00 0.01 -0.02 -0.08 13 1 0.04 -0.04 -0.04 0.05 0.03 -0.01 0.08 0.04 0.01 14 1 0.03 0.08 0.12 0.00 0.02 0.04 0.04 -0.09 -0.01 15 1 0.06 0.64 -0.02 -0.13 0.03 0.01 -0.14 -0.47 0.04 16 6 -0.03 -0.02 0.02 0.17 0.03 -0.04 -0.04 -0.01 0.02 17 1 -0.03 0.00 0.02 -0.64 -0.06 0.14 -0.01 0.00 0.01 18 1 0.22 0.02 -0.06 -0.54 -0.05 0.12 0.25 0.05 -0.09 19 6 0.01 0.02 0.00 -0.01 -0.04 0.04 0.01 0.02 0.00 20 1 0.03 -0.02 -0.02 -0.21 0.12 -0.03 0.03 -0.03 -0.02 21 1 -0.01 -0.05 0.01 0.02 0.13 0.02 -0.01 -0.06 0.01 22 1 -0.06 0.01 0.02 -0.03 0.02 -0.14 -0.03 0.01 0.03 23 8 0.00 -0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.02 24 1 -0.02 0.19 0.02 0.00 0.02 0.00 -0.04 0.31 0.03 25 1 0.01 0.01 0.04 -0.03 -0.05 0.13 -0.02 0.02 0.16 26 1 -0.02 -0.01 0.01 -0.10 -0.05 0.09 0.04 -0.07 0.13 27 1 0.00 0.02 0.05 0.00 0.07 0.04 0.06 0.01 0.14 43 44 45 A A A Frequencies -- 1412.1500 1435.8904 1438.7370 Red. masses -- 1.2876 1.2377 1.2591 Frc consts -- 1.5129 1.5036 1.5356 IR Inten -- 7.8218 2.4390 6.1664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 0.00 0.01 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 -0.09 0.01 -0.02 0.01 -0.01 0.00 -0.03 3 6 -0.06 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 4 6 0.06 0.02 0.01 0.00 0.00 0.00 0.04 0.00 0.01 5 6 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.11 0.00 -0.05 6 1 -0.07 0.04 -0.03 0.03 -0.02 0.02 0.28 -0.19 0.32 7 1 -0.02 -0.01 -0.06 0.02 0.01 0.02 0.39 0.16 0.22 8 1 -0.02 0.06 -0.01 0.02 -0.02 0.00 0.46 -0.05 0.04 9 1 -0.16 -0.04 0.00 0.01 0.00 0.00 -0.13 -0.05 0.00 10 1 -0.24 -0.12 0.00 0.03 0.02 0.00 -0.09 -0.04 0.00 11 6 0.01 0.04 0.02 0.00 -0.02 -0.01 0.02 -0.07 -0.01 12 1 -0.03 -0.18 -0.09 0.01 0.07 0.05 0.08 0.25 0.10 13 1 -0.01 -0.17 0.04 -0.02 0.09 -0.01 -0.09 0.27 -0.04 14 1 0.04 -0.11 -0.13 -0.03 0.05 0.04 -0.17 0.21 0.09 15 1 0.45 -0.04 -0.02 -0.05 -0.03 0.00 0.09 -0.08 0.00 16 6 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 17 1 -0.19 -0.03 0.05 0.09 0.04 -0.03 -0.05 0.02 0.02 18 1 0.08 0.02 -0.04 0.07 0.02 -0.03 0.05 0.02 -0.04 19 6 0.03 -0.01 0.01 0.13 -0.05 0.00 -0.01 0.01 0.00 20 1 -0.12 0.09 -0.07 -0.37 0.39 -0.11 0.03 -0.04 0.00 21 1 -0.10 0.01 0.05 -0.44 0.19 0.18 0.04 -0.04 -0.01 22 1 -0.15 0.01 -0.02 -0.56 -0.03 -0.06 0.05 0.01 0.01 23 8 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 -0.01 0.01 24 1 -0.03 0.28 0.03 0.01 -0.04 0.00 -0.01 0.08 0.01 25 1 -0.05 0.07 0.34 -0.01 -0.06 -0.11 -0.01 0.00 0.06 26 1 0.10 -0.17 0.30 -0.02 0.07 -0.11 0.00 -0.04 0.07 27 1 0.15 0.04 0.31 -0.01 -0.06 -0.09 0.03 0.02 0.07 46 47 48 A A A Frequencies -- 1447.0060 1456.6690 1508.5914 Red. masses -- 1.2175 1.4881 1.0667 Frc consts -- 1.5020 1.8604 1.4303 IR Inten -- 5.6908 18.2881 0.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.02 -0.01 0.13 -0.03 0.00 0.00 2 6 0.00 0.00 -0.01 -0.02 0.01 -0.14 -0.01 -0.01 0.02 3 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.00 -0.01 0.00 4 6 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 5 6 0.06 -0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.18 0.08 -0.25 -0.05 0.04 -0.04 -0.01 0.00 -0.03 7 1 -0.21 -0.09 -0.19 -0.06 -0.03 -0.04 0.00 0.00 0.04 8 1 -0.33 0.05 -0.03 -0.07 0.03 -0.01 0.00 -0.05 0.01 9 1 -0.07 -0.02 -0.02 -0.05 -0.02 -0.03 0.00 0.00 -0.08 10 1 -0.04 0.02 -0.02 -0.04 0.00 0.00 -0.03 0.07 -0.02 11 6 0.02 -0.10 -0.03 0.01 -0.01 0.00 -0.01 0.00 0.01 12 1 0.09 0.37 0.20 0.01 0.03 0.05 0.05 0.03 -0.18 13 1 -0.09 0.46 -0.07 -0.06 0.05 0.00 0.18 -0.03 -0.01 14 1 -0.17 0.31 0.25 -0.03 0.02 -0.01 -0.06 0.08 0.04 15 1 0.04 -0.03 0.01 0.36 -0.14 0.00 -0.04 0.04 0.00 16 6 -0.01 -0.01 0.00 0.03 -0.01 0.02 0.02 -0.04 0.02 17 1 0.01 0.02 0.00 -0.29 0.05 0.09 -0.03 0.48 0.08 18 1 0.06 0.01 -0.03 0.01 0.06 -0.13 -0.16 0.16 -0.43 19 6 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 20 1 0.02 -0.03 -0.02 0.02 -0.03 0.02 -0.06 0.05 -0.03 21 1 0.00 -0.04 0.00 0.06 -0.02 -0.02 -0.01 -0.15 0.00 22 1 0.02 0.00 0.01 0.03 0.01 -0.01 0.03 -0.05 0.14 23 8 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 24 1 -0.01 0.03 0.00 -0.05 0.37 0.04 0.00 -0.06 -0.01 25 1 -0.04 -0.01 0.12 0.09 -0.06 -0.37 0.01 0.16 0.23 26 1 -0.01 -0.08 0.13 -0.07 0.24 -0.38 0.42 0.04 -0.07 27 1 0.07 0.03 0.15 -0.18 -0.09 -0.34 0.07 -0.24 -0.19 49 50 51 A A A Frequencies -- 1518.1431 1523.4575 1524.8884 Red. masses -- 1.0620 1.0595 1.0460 Frc consts -- 1.4421 1.4488 1.4331 IR Inten -- 1.7805 0.5212 4.2218 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.03 0.00 0.01 0.01 -0.02 0.00 2 6 0.01 0.01 0.01 -0.03 0.00 -0.01 0.01 -0.01 0.00 3 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 4 6 -0.02 0.02 -0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.02 5 6 0.00 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 0.00 6 1 0.09 -0.08 0.04 0.10 -0.18 -0.10 0.03 0.04 0.14 7 1 0.07 0.04 -0.20 0.15 0.07 -0.16 -0.03 -0.01 -0.15 8 1 -0.06 0.16 -0.04 -0.16 0.03 -0.01 0.04 0.21 -0.05 9 1 0.02 0.00 0.39 0.02 0.01 0.24 0.02 0.00 0.21 10 1 0.13 -0.34 0.08 0.09 -0.22 0.06 0.07 -0.18 0.04 11 6 0.02 0.01 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 12 1 -0.01 0.07 0.14 0.04 0.16 0.09 0.00 -0.03 -0.04 13 1 -0.26 -0.09 0.04 -0.25 -0.09 0.03 0.08 0.04 -0.01 14 1 -0.03 -0.09 -0.20 -0.12 -0.02 -0.22 0.02 0.02 0.07 15 1 -0.04 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 16 6 0.01 -0.03 0.02 0.00 0.02 -0.02 0.00 -0.02 -0.01 17 1 0.01 0.29 0.05 -0.02 -0.25 -0.04 -0.04 0.14 0.02 18 1 -0.10 0.10 -0.26 0.08 -0.09 0.24 0.00 0.03 -0.11 19 6 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.04 20 1 -0.07 -0.09 -0.17 0.04 0.05 0.10 0.08 0.34 0.44 21 1 -0.12 -0.14 0.04 0.08 0.07 -0.03 0.35 0.05 -0.14 22 1 0.13 0.01 0.01 -0.07 0.00 0.00 -0.28 -0.13 0.29 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.02 0.00 0.01 0.03 0.00 0.01 -0.01 0.00 25 1 -0.12 -0.27 -0.04 0.04 0.21 0.22 0.09 0.12 -0.11 26 1 -0.25 0.03 -0.05 0.44 0.05 -0.08 -0.08 -0.08 0.13 27 1 0.13 -0.03 0.15 0.02 -0.22 -0.23 -0.15 0.21 0.03 52 53 54 A A A Frequencies -- 1527.1747 1533.4587 1538.9575 Red. masses -- 1.0425 1.0521 1.0692 Frc consts -- 1.4325 1.4577 1.4920 IR Inten -- 1.7336 6.4468 4.5546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.03 -0.05 5 6 0.00 -0.04 0.00 -0.01 0.01 0.01 0.02 0.01 -0.04 6 1 0.00 0.23 0.41 0.09 -0.20 -0.14 -0.25 0.31 -0.02 7 1 -0.18 -0.08 -0.26 0.17 0.08 -0.11 -0.30 -0.13 0.49 8 1 0.22 0.48 -0.10 -0.17 -0.03 0.00 0.22 -0.35 0.09 9 1 0.05 -0.01 0.13 -0.03 -0.01 0.23 -0.03 -0.01 0.39 10 1 0.03 -0.09 0.01 0.08 -0.22 0.05 0.05 -0.36 0.05 11 6 -0.02 -0.01 -0.01 -0.03 -0.01 0.03 0.00 -0.01 0.00 12 1 -0.05 -0.13 -0.01 0.13 0.02 -0.49 0.02 0.03 -0.04 13 1 0.18 0.17 -0.04 0.48 -0.07 -0.03 0.05 0.03 -0.01 14 1 0.14 0.02 0.25 -0.16 0.23 0.13 -0.03 0.05 0.03 15 1 0.00 -0.02 -0.01 0.05 0.02 0.01 0.00 -0.02 0.00 16 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.11 -0.02 0.03 -0.03 0.00 0.00 -0.05 -0.01 18 1 0.00 -0.03 0.10 0.04 -0.01 0.02 0.01 -0.02 0.05 19 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 20 1 -0.02 -0.12 -0.14 0.02 -0.13 -0.10 0.00 0.01 0.01 21 1 -0.11 0.02 0.05 -0.10 0.11 0.04 0.01 -0.02 -0.01 22 1 0.09 0.05 -0.12 0.04 0.07 -0.20 0.00 -0.01 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 1 -0.01 0.03 0.10 0.06 0.06 -0.11 -0.02 -0.02 0.04 26 1 0.18 0.04 -0.08 -0.08 -0.02 0.04 0.04 0.03 -0.04 27 1 0.05 -0.15 -0.09 -0.10 0.13 0.00 0.04 -0.07 -0.02 55 56 57 A A A Frequencies -- 1540.5472 1543.2930 1546.5579 Red. masses -- 1.0553 1.0488 1.0485 Frc consts -- 1.4756 1.4717 1.4776 IR Inten -- 7.2486 5.5452 1.2996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 5 6 -0.01 0.01 0.01 -0.01 0.02 0.01 0.00 0.01 0.00 6 1 0.06 -0.13 -0.09 0.07 -0.19 -0.19 0.01 -0.03 -0.04 7 1 0.12 0.06 -0.04 0.18 0.08 0.06 0.03 0.01 0.01 8 1 -0.08 -0.04 0.01 -0.13 -0.19 0.04 -0.03 -0.04 0.01 9 1 -0.02 0.00 0.01 -0.03 0.00 0.12 0.00 0.00 0.08 10 1 -0.01 -0.02 0.00 0.02 -0.13 0.03 0.04 -0.08 0.02 11 6 -0.02 0.00 0.00 -0.01 0.01 -0.04 0.00 0.00 -0.01 12 1 -0.02 -0.12 -0.10 -0.21 -0.34 0.28 -0.07 -0.08 0.14 13 1 0.22 0.07 -0.03 0.04 0.30 -0.06 -0.07 0.09 -0.01 14 1 0.08 0.03 0.18 0.39 -0.16 0.35 0.11 -0.06 0.06 15 1 0.03 -0.01 0.00 0.03 -0.04 -0.02 0.01 -0.01 -0.01 16 6 0.01 0.03 -0.02 0.00 -0.01 0.01 0.01 0.02 0.00 17 1 -0.03 -0.20 -0.03 0.01 0.10 0.02 -0.03 -0.05 0.00 18 1 0.00 -0.07 0.20 -0.05 0.03 -0.10 -0.04 0.00 0.04 19 6 0.00 0.02 -0.03 -0.01 -0.02 0.01 0.02 0.03 0.00 20 1 -0.14 0.20 0.01 0.09 -0.06 0.07 -0.22 0.01 -0.28 21 1 0.05 -0.40 -0.04 0.04 0.22 -0.01 -0.22 -0.42 0.08 22 1 0.03 -0.15 0.45 -0.03 0.06 -0.19 0.17 -0.07 0.24 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 25 1 -0.17 -0.31 0.07 -0.01 0.01 0.05 0.23 0.38 -0.14 26 1 -0.08 0.11 -0.17 0.08 0.01 -0.01 0.08 -0.11 0.18 27 1 0.22 -0.23 0.06 0.03 -0.05 -0.02 -0.31 0.29 -0.11 58 59 60 A A A Frequencies -- 2963.5817 3008.7509 3036.5930 Red. masses -- 1.0820 1.0703 1.0657 Frc consts -- 5.5992 5.7085 5.7898 IR Inten -- 28.1445 38.6609 16.3122 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 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 6 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.03 0.02 7 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 0.11 0.01 8 1 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.03 -0.06 -0.24 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.10 -0.30 -0.04 10 1 0.01 -0.02 -0.08 0.00 -0.01 -0.03 -0.14 0.19 0.85 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 12 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.06 -0.02 0.02 13 1 -0.01 0.00 -0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.12 14 1 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.04 -0.03 0.03 15 1 0.04 0.03 0.98 0.01 0.00 0.10 0.00 0.00 0.06 16 6 0.00 0.00 0.01 -0.02 0.03 -0.07 0.00 0.00 0.00 17 1 -0.03 0.01 -0.11 0.22 -0.10 0.92 0.00 0.00 0.02 18 1 0.00 0.01 0.01 0.00 -0.23 -0.12 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.04 0.04 -0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 27 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.03 -0.02 61 62 63 A A A Frequencies -- 3042.3048 3053.2612 3057.6088 Red. masses -- 1.0379 1.0387 1.0366 Frc consts -- 5.6597 5.7051 5.7098 IR Inten -- 41.8075 12.3164 31.8667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.04 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.35 0.32 -0.20 -0.03 -0.03 0.02 0.00 0.00 0.00 7 1 0.18 -0.49 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 8 1 -0.08 0.15 0.60 0.01 -0.02 -0.10 0.00 0.00 0.00 9 1 0.03 -0.08 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 10 1 -0.04 0.05 0.23 -0.02 0.02 0.10 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.04 -0.03 0.00 0.00 0.00 12 1 -0.06 0.02 -0.02 -0.46 0.14 -0.14 0.04 -0.01 0.01 13 1 0.00 0.00 0.03 0.06 0.06 0.68 0.00 0.00 -0.04 14 1 0.03 0.02 -0.02 0.31 0.28 -0.22 -0.01 -0.01 0.01 15 1 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.03 18 1 0.00 -0.01 0.00 0.00 -0.10 -0.04 0.00 -0.05 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 20 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.41 0.36 -0.36 21 1 0.00 0.00 0.00 0.01 0.00 0.03 0.18 0.00 0.56 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.44 -0.16 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 -0.06 0.03 -0.01 -0.06 0.03 -0.01 26 1 0.00 -0.01 0.00 0.00 -0.10 -0.05 0.00 -0.04 -0.02 27 1 0.02 0.01 -0.01 0.05 0.04 -0.02 0.03 0.03 -0.02 64 65 66 A A A Frequencies -- 3071.1916 3079.2987 3090.5744 Red. masses -- 1.0422 1.0850 1.0959 Frc consts -- 5.7920 6.0613 6.1673 IR Inten -- 6.2602 27.0025 2.6720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.03 6 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 7 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.17 -0.47 -0.02 8 1 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.05 -0.08 -0.37 9 1 0.01 -0.04 0.00 0.01 -0.02 0.00 -0.22 0.71 0.04 10 1 -0.01 0.01 0.04 0.00 0.01 0.03 -0.03 0.03 0.19 11 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 12 1 -0.05 0.02 -0.01 -0.12 0.04 -0.04 -0.05 0.02 -0.01 13 1 0.00 0.00 0.01 0.01 0.01 0.13 -0.01 -0.01 -0.08 14 1 0.06 0.06 -0.04 -0.02 -0.02 0.02 -0.01 -0.01 0.01 15 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 16 6 0.00 0.02 0.02 0.00 -0.06 -0.05 0.00 0.00 0.00 17 1 -0.02 0.02 -0.10 0.05 -0.03 0.20 0.00 0.00 0.00 18 1 0.00 -0.26 -0.12 -0.01 0.81 0.35 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.04 0.04 -0.04 0.04 0.04 -0.03 0.00 0.00 0.00 21 1 0.01 0.00 0.04 -0.02 0.00 -0.05 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 -0.17 -0.06 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.43 -0.22 0.08 0.17 -0.08 0.03 0.01 0.00 0.00 26 1 -0.01 0.57 0.28 0.00 0.15 0.07 0.00 0.01 0.00 27 1 -0.35 -0.28 0.19 -0.12 -0.09 0.07 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3107.1788 3112.6313 3116.7317 Red. masses -- 1.1019 1.1005 1.1015 Frc consts -- 6.2677 6.2821 6.3040 IR Inten -- 38.9192 37.2674 26.9493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 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 -0.01 0.00 0.00 0.00 4 6 -0.01 0.02 0.02 0.01 -0.04 -0.01 -0.01 0.02 0.01 5 6 -0.05 -0.02 0.07 0.00 -0.05 -0.01 0.00 0.03 0.00 6 1 0.52 0.46 -0.28 0.18 0.15 -0.10 -0.11 -0.09 0.06 7 1 0.00 -0.02 0.02 -0.15 0.38 0.02 0.09 -0.25 -0.01 8 1 0.06 -0.14 -0.56 -0.02 0.03 0.16 0.01 -0.01 -0.08 9 1 0.07 -0.22 -0.01 -0.12 0.39 0.02 0.06 -0.18 -0.01 10 1 0.03 -0.04 -0.20 -0.02 0.03 0.16 0.01 -0.01 -0.06 11 6 0.00 0.00 -0.01 -0.04 0.01 -0.05 -0.01 0.01 -0.02 12 1 0.04 -0.01 0.01 0.51 -0.16 0.14 0.13 -0.04 0.03 13 1 0.00 0.00 0.03 0.03 0.05 0.44 0.01 0.02 0.14 14 1 -0.03 -0.03 0.02 -0.03 -0.01 0.00 -0.06 -0.06 0.04 15 1 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.08 18 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 0.07 20 1 -0.01 -0.01 0.00 0.05 0.04 -0.04 0.40 0.35 -0.33 21 1 0.00 0.00 0.01 -0.03 0.00 -0.08 -0.20 -0.01 -0.58 22 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.11 0.06 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.01 0.00 0.07 -0.03 0.01 0.08 -0.04 0.02 26 1 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.08 -0.04 27 1 -0.01 -0.01 0.00 -0.03 -0.02 0.02 0.02 0.02 -0.01 70 71 72 A A A Frequencies -- 3117.6571 3127.7300 3138.3343 Red. masses -- 1.0996 1.1007 1.1016 Frc consts -- 6.2974 6.3443 6.3923 IR Inten -- 70.4729 32.4165 33.5856 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 0.02 -0.01 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 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.20 -0.16 0.11 -0.02 -0.02 0.01 0.00 0.00 0.00 7 1 0.16 -0.43 -0.02 0.04 -0.09 0.00 0.00 0.00 0.00 8 1 0.02 -0.02 -0.12 0.01 -0.01 -0.05 0.00 0.00 0.00 9 1 0.09 -0.27 -0.02 0.02 -0.06 0.00 0.00 0.01 0.00 10 1 0.01 -0.01 -0.07 0.01 -0.01 -0.04 0.00 0.00 0.01 11 6 -0.03 0.02 -0.05 -0.07 -0.03 0.04 -0.01 0.00 0.00 12 1 0.43 -0.13 0.11 0.37 -0.13 0.12 0.04 -0.01 0.01 13 1 0.03 0.05 0.42 -0.04 -0.03 -0.26 0.00 0.00 0.00 14 1 -0.12 -0.10 0.07 0.55 0.51 -0.37 0.05 0.05 -0.04 15 1 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 17 1 0.01 0.00 0.04 0.00 0.00 0.01 0.01 -0.01 0.05 18 1 0.00 -0.01 -0.01 0.00 0.11 0.05 -0.01 0.16 0.07 19 6 0.01 0.02 -0.03 0.00 0.01 0.01 -0.02 -0.07 -0.04 20 1 -0.19 -0.16 0.15 -0.01 -0.01 0.01 0.17 0.14 -0.16 21 1 0.10 0.00 0.28 -0.02 0.00 -0.07 0.11 -0.02 0.34 22 1 0.00 -0.04 -0.02 0.00 -0.10 -0.03 -0.02 0.78 0.28 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 -0.03 0.02 -0.01 -0.18 0.09 -0.04 26 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.12 0.06 27 1 -0.05 -0.04 0.03 0.01 0.01 -0.01 -0.06 -0.05 0.03 73 74 75 A A A Frequencies -- 3141.5616 3146.6860 3714.7203 Red. masses -- 1.1015 1.1020 1.0656 Frc consts -- 6.4049 6.4287 8.6639 IR Inten -- 15.8211 27.1092 4.2531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.01 0.09 0.03 -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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.01 0.01 0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.04 0.04 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 19 6 0.00 -0.01 -0.02 0.00 0.01 0.01 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 0.05 0.00 0.15 -0.04 0.00 -0.12 0.00 0.00 0.00 22 1 0.00 0.14 0.05 0.00 -0.12 -0.04 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.03 0.99 25 1 0.52 -0.24 0.10 -0.49 0.26 -0.10 0.00 0.00 0.00 26 1 0.00 -0.63 -0.31 0.02 -0.15 -0.08 0.00 0.00 0.00 27 1 -0.24 -0.17 0.13 -0.56 -0.45 0.31 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 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 Molecular mass: 130.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 687.728151 1924.458697 2100.933527 X 0.999980 0.005576 0.003017 Y -0.005547 0.999940 -0.009491 Z -0.003069 0.009474 0.999950 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12594 0.04501 0.04123 Rotational constants (GHZ): 2.62421 0.93779 0.85902 Zero-point vibrational energy 658580.7 (Joules/Mol) 157.40457 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.67 115.80 127.35 236.11 289.32 (Kelvin) 312.81 334.95 352.22 410.77 444.76 470.16 484.56 506.30 537.18 581.91 670.47 712.22 862.10 1049.22 1133.92 1147.79 1217.99 1311.37 1341.04 1405.14 1434.27 1444.11 1460.37 1505.40 1542.13 1592.74 1634.42 1675.71 1692.29 1749.50 1762.70 1880.45 1890.51 1901.53 1973.24 1994.27 2004.90 2031.77 2065.92 2070.02 2081.92 2095.82 2170.52 2184.27 2191.91 2193.97 2197.26 2206.30 2214.21 2216.50 2220.45 2225.15 4263.93 4328.92 4368.97 4377.19 4392.96 4399.21 4418.75 4430.42 4446.64 4470.53 4478.38 4484.28 4485.61 4500.10 4515.36 4520.00 4527.37 5344.65 Zero-point correction= 0.250840 (Hartree/Particle) Thermal correction to Energy= 0.262838 Thermal correction to Enthalpy= 0.263783 Thermal correction to Gibbs Free Energy= 0.214152 Sum of electronic and zero-point Energies= -390.667712 Sum of electronic and thermal Energies= -390.655714 Sum of electronic and thermal Enthalpies= -390.654769 Sum of electronic and thermal Free Energies= -390.704400 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.934 44.740 104.457 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.503 Rotational 0.889 2.981 29.410 Vibrational 163.156 38.778 34.544 Vibration 1 0.599 1.967 4.078 Vibration 2 0.600 1.962 3.879 Vibration 3 0.601 1.957 3.693 Vibration 4 0.623 1.887 2.502 Vibration 5 0.638 1.838 2.123 Vibration 6 0.646 1.815 1.981 Vibration 7 0.654 1.791 1.857 Vibration 8 0.660 1.771 1.768 Vibration 9 0.683 1.701 1.500 Vibration 10 0.698 1.656 1.367 Vibration 11 0.710 1.622 1.276 Vibration 12 0.717 1.602 1.227 Vibration 13 0.728 1.571 1.158 Vibration 14 0.745 1.527 1.066 Vibration 15 0.770 1.461 0.946 Vibration 16 0.823 1.325 0.749 Vibration 17 0.851 1.261 0.671 Vibration 18 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.314264D-98 -98.502705 -226.810861 Total V=0 0.750770D+17 16.875507 38.857291 Vib (Bot) 0.902255-112 -112.044671 -257.992389 Vib (Bot) 1 0.283394D+01 0.452391 1.041668 Vib (Bot) 2 0.255866D+01 0.408013 0.939486 Vib (Bot) 3 0.232348D+01 0.366138 0.843065 Vib (Bot) 4 0.123036D+01 0.090031 0.207303 Vib (Bot) 5 0.991172D+00 -0.003851 -0.008867 Vib (Bot) 6 0.910783D+00 -0.040585 -0.093451 Vib (Bot) 7 0.844989D+00 -0.073149 -0.168432 Vib (Bot) 8 0.799191D+00 -0.097349 -0.224155 Vib (Bot) 9 0.671444D+00 -0.172990 -0.398325 Vib (Bot) 10 0.612009D+00 -0.213243 -0.491009 Vib (Bot) 11 0.572918D+00 -0.241908 -0.557013 Vib (Bot) 12 0.552464D+00 -0.257696 -0.593367 Vib (Bot) 13 0.523655D+00 -0.280954 -0.646921 Vib (Bot) 14 0.486507D+00 -0.312911 -0.720505 Vib (Bot) 15 0.439252D+00 -0.357286 -0.822682 Vib (Bot) 16 0.363180D+00 -0.439878 -1.012856 Vib (Bot) 17 0.333478D+00 -0.476933 -1.098179 Vib (Bot) 18 0.249412D+00 -0.603083 -1.388650 Vib (V=0) 0.215547D+04 3.333542 7.675763 Vib (V=0) 1 0.337771D+01 0.528622 1.217198 Vib (V=0) 2 0.310706D+01 0.492350 1.133677 Vib (V=0) 3 0.287667D+01 0.458890 1.056632 Vib (V=0) 4 0.182807D+01 0.261993 0.603262 Vib (V=0) 5 0.161015D+01 0.206865 0.476324 Vib (V=0) 6 0.153900D+01 0.187239 0.431134 Vib (V=0) 7 0.148184D+01 0.170801 0.393283 Vib (V=0) 8 0.144271D+01 0.159180 0.366525 Vib (V=0) 9 0.133716D+01 0.126183 0.290548 Vib (V=0) 10 0.129029D+01 0.110687 0.254865 Vib (V=0) 11 0.126042D+01 0.100514 0.231443 Vib (V=0) 12 0.124513D+01 0.095214 0.219239 Vib (V=0) 13 0.122403D+01 0.087791 0.202146 Vib (V=0) 14 0.119763D+01 0.078323 0.180345 Vib (V=0) 15 0.116554D+01 0.066527 0.153184 Vib (V=0) 16 0.111798D+01 0.048434 0.111524 Vib (V=0) 17 0.110101D+01 0.041789 0.096224 Vib (V=0) 18 0.105875D+01 0.024795 0.057093 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583513D+08 7.766050 17.881991 Rotational 0.596919D+06 5.775915 13.299536 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006732 -0.000009831 -0.000003775 2 6 -0.000013283 0.000010573 0.000009437 3 6 0.000023058 0.000008776 -0.000009965 4 6 0.000011793 0.000013655 0.000013647 5 6 0.000000380 0.000008571 -0.000000649 6 1 0.000008261 0.000004652 0.000002579 7 1 0.000006597 0.000013396 -0.000009493 8 1 0.000009853 0.000013318 0.000012236 9 1 -0.000007152 -0.000002193 0.000010118 10 1 0.000000367 0.000000021 -0.000009499 11 6 -0.000008616 0.000002436 -0.000007486 12 1 0.000001321 0.000015789 -0.000012699 13 1 -0.000001911 0.000001145 -0.000024761 14 1 -0.000003155 0.000004827 -0.000011978 15 1 -0.000000691 0.000005993 0.000010103 16 6 -0.000014846 -0.000024633 -0.000010343 17 1 0.000004776 0.000002514 0.000003700 18 1 -0.000001135 0.000010851 -0.000015881 19 6 0.000010727 0.000005827 0.000018687 20 1 -0.000003693 -0.000002567 -0.000000345 21 1 -0.000010785 -0.000008174 -0.000008454 22 1 0.000000994 -0.000020543 0.000010242 23 8 -0.000006353 -0.000012521 0.000018031 24 1 0.000012614 0.000007469 -0.000000540 25 1 -0.000008157 -0.000016185 0.000001967 26 1 -0.000005658 -0.000008803 -0.000001371 27 1 0.000001427 -0.000024365 0.000016490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024761 RMS 0.000010593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024701 RMS 0.000006534 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 --- 0.00120 0.00160 0.00189 0.00219 0.00350 Eigenvalues --- 0.00367 0.00479 0.00694 0.03528 0.03717 Eigenvalues --- 0.03809 0.04072 0.04099 0.04323 0.04545 Eigenvalues --- 0.04648 0.04685 0.04743 0.04782 0.04808 Eigenvalues --- 0.04825 0.04857 0.05073 0.05292 0.07069 Eigenvalues --- 0.07281 0.07488 0.07900 0.10728 0.10940 Eigenvalues --- 0.12385 0.12476 0.12583 0.12728 0.13545 Eigenvalues --- 0.14156 0.14554 0.14689 0.15064 0.15119 Eigenvalues --- 0.16107 0.16180 0.16404 0.17804 0.19032 Eigenvalues --- 0.19719 0.21045 0.21673 0.22347 0.27096 Eigenvalues --- 0.27255 0.27904 0.28470 0.29144 0.30553 Eigenvalues --- 0.31132 0.31745 0.32300 0.32949 0.33418 Eigenvalues --- 0.33597 0.33663 0.33774 0.33825 0.34119 Eigenvalues --- 0.34214 0.34310 0.34415 0.34568 0.34604 Eigenvalues --- 0.34925 0.35064 0.35249 0.35622 0.49733 Angle between quadratic step and forces= 78.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043850 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89536 0.00000 0.00000 -0.00001 -0.00001 2.89535 R2 2.06624 0.00000 0.00000 0.00001 0.00001 2.06625 R3 2.06862 0.00000 0.00000 0.00001 0.00001 2.06863 R4 2.06613 0.00001 0.00000 0.00001 0.00001 2.06614 R5 2.95763 0.00001 0.00000 0.00011 0.00011 2.95774 R6 2.92864 -0.00001 0.00000 -0.00005 -0.00005 2.92860 R7 2.72639 0.00001 0.00000 0.00004 0.00004 2.72643 R8 2.92103 0.00000 0.00000 -0.00002 -0.00002 2.92101 R9 2.90758 0.00001 0.00000 -0.00001 -0.00001 2.90757 R10 2.08758 0.00001 0.00000 0.00004 0.00004 2.08763 R11 2.89840 0.00000 0.00000 -0.00001 -0.00001 2.89839 R12 2.06945 0.00001 0.00000 0.00003 0.00003 2.06948 R13 2.07625 0.00001 0.00000 0.00003 0.00003 2.07628 R14 2.07133 0.00001 0.00000 0.00002 0.00002 2.07135 R15 2.07162 0.00000 0.00000 0.00001 0.00001 2.07163 R16 2.07392 0.00001 0.00000 0.00002 0.00002 2.07394 R17 2.06970 0.00000 0.00000 0.00001 0.00001 2.06972 R18 2.07251 0.00001 0.00000 0.00004 0.00004 2.07255 R19 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 R20 2.08162 0.00001 0.00000 0.00002 0.00002 2.08164 R21 2.07165 0.00002 0.00000 0.00005 0.00005 2.07170 R22 2.89736 -0.00001 0.00000 -0.00003 -0.00003 2.89734 R23 2.07089 0.00000 0.00000 0.00000 0.00000 2.07090 R24 2.06979 0.00001 0.00000 0.00004 0.00004 2.06984 R25 2.06713 0.00001 0.00000 0.00003 0.00003 2.06717 R26 1.83627 -0.00001 0.00000 -0.00002 -0.00002 1.83625 A1 1.92341 0.00001 0.00000 0.00010 0.00010 1.92351 A2 1.94212 0.00000 0.00000 -0.00003 -0.00003 1.94210 A3 1.93460 -0.00002 0.00000 -0.00019 -0.00019 1.93442 A4 1.89025 0.00000 0.00000 0.00002 0.00002 1.89027 A5 1.87630 0.00001 0.00000 0.00003 0.00003 1.87632 A6 1.89530 0.00001 0.00000 0.00007 0.00007 1.89537 A7 1.96745 -0.00001 0.00000 -0.00007 -0.00007 1.96737 A8 1.94649 0.00001 0.00000 0.00009 0.00009 1.94658 A9 1.82370 0.00000 0.00000 -0.00003 -0.00003 1.82367 A10 1.92982 0.00000 0.00000 0.00003 0.00003 1.92985 A11 1.89214 0.00000 0.00000 -0.00002 -0.00002 1.89212 A12 1.89950 0.00000 0.00000 -0.00001 -0.00001 1.89949 A13 1.95910 -0.00002 0.00000 -0.00011 -0.00011 1.95899 A14 1.98889 0.00000 0.00000 0.00002 0.00002 1.98891 A15 1.83025 0.00000 0.00000 -0.00005 -0.00005 1.83020 A16 1.93982 0.00002 0.00000 0.00012 0.00012 1.93994 A17 1.86691 0.00000 0.00000 0.00001 0.00001 1.86692 A18 1.86885 0.00000 0.00000 0.00001 0.00001 1.86886 A19 1.98844 0.00002 0.00000 0.00014 0.00014 1.98858 A20 1.89319 -0.00001 0.00000 -0.00013 -0.00013 1.89305 A21 1.91010 -0.00001 0.00000 0.00000 0.00000 1.91010 A22 1.90308 0.00000 0.00000 0.00000 0.00000 1.90308 A23 1.90339 -0.00001 0.00000 -0.00001 -0.00001 1.90339 A24 1.86141 0.00000 0.00000 -0.00002 -0.00002 1.86139 A25 1.93453 0.00000 0.00000 -0.00005 -0.00005 1.93448 A26 1.96083 0.00000 0.00000 -0.00001 -0.00001 1.96082 A27 1.93967 0.00001 0.00000 0.00006 0.00006 1.93973 A28 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A29 1.87629 0.00000 0.00000 -0.00001 -0.00001 1.87628 A30 1.87615 0.00000 0.00000 0.00002 0.00002 1.87618 A31 1.92980 0.00001 0.00000 0.00004 0.00004 1.92984 A32 1.94223 0.00000 0.00000 0.00005 0.00005 1.94228 A33 1.96359 0.00000 0.00000 -0.00005 -0.00005 1.96354 A34 1.87140 0.00000 0.00000 -0.00002 -0.00002 1.87138 A35 1.86854 0.00000 0.00000 -0.00004 -0.00004 1.86850 A36 1.88425 0.00000 0.00000 0.00002 0.00002 1.88427 A37 1.88128 -0.00001 0.00000 -0.00004 -0.00004 1.88124 A38 1.91071 0.00000 0.00000 0.00001 0.00001 1.91072 A39 2.00817 0.00001 0.00000 0.00002 0.00002 2.00819 A40 1.84819 0.00000 0.00000 0.00001 0.00001 1.84820 A41 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A42 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A43 1.92727 0.00000 0.00000 0.00002 0.00002 1.92729 A44 1.95199 0.00000 0.00000 0.00003 0.00003 1.95201 A45 1.93640 -0.00001 0.00000 -0.00006 -0.00006 1.93634 A46 1.87387 0.00000 0.00000 -0.00003 -0.00003 1.87384 A47 1.89209 0.00000 0.00000 0.00005 0.00005 1.89213 A48 1.87981 0.00000 0.00000 -0.00001 -0.00001 1.87981 A49 1.86984 -0.00001 0.00000 -0.00005 -0.00005 1.86979 D1 3.04941 0.00000 0.00000 0.00068 0.00068 3.05009 D2 -1.05075 0.00000 0.00000 0.00075 0.00075 -1.05000 D3 0.99844 0.00000 0.00000 0.00076 0.00076 0.99921 D4 -1.13660 0.00000 0.00000 0.00076 0.00076 -1.13585 D5 1.04643 0.00000 0.00000 0.00082 0.00082 1.04725 D6 3.09562 0.00000 0.00000 0.00084 0.00084 3.09645 D7 0.97448 0.00000 0.00000 0.00071 0.00071 0.97518 D8 -3.12568 0.00000 0.00000 0.00077 0.00077 -3.12491 D9 -1.07649 0.00000 0.00000 0.00078 0.00078 -1.07570 D10 -1.03775 0.00000 0.00000 0.00019 0.00019 -1.03755 D11 1.18684 0.00001 0.00000 0.00028 0.00028 1.18712 D12 -3.05834 0.00001 0.00000 0.00027 0.00027 -3.05807 D13 3.05336 -0.00001 0.00000 0.00010 0.00010 3.05346 D14 -1.00524 0.00000 0.00000 0.00019 0.00019 -1.00506 D15 1.03277 0.00000 0.00000 0.00017 0.00017 1.03294 D16 0.97239 -0.00001 0.00000 0.00010 0.00010 0.97249 D17 -3.08622 0.00000 0.00000 0.00019 0.00019 -3.08602 D18 -1.04820 0.00000 0.00000 0.00018 0.00018 -1.04802 D19 -3.06031 0.00000 0.00000 0.00032 0.00032 -3.06000 D20 -1.05770 0.00000 0.00000 0.00031 0.00031 -1.05738 D21 1.09749 0.00000 0.00000 0.00034 0.00034 1.09783 D22 -0.85648 0.00000 0.00000 0.00032 0.00032 -0.85616 D23 1.14614 0.00000 0.00000 0.00031 0.00031 1.14646 D24 -2.98186 0.00000 0.00000 0.00034 0.00034 -2.98152 D25 1.22004 0.00000 0.00000 0.00031 0.00031 1.22035 D26 -3.06053 0.00000 0.00000 0.00030 0.00030 -3.06022 D27 -0.90534 0.00000 0.00000 0.00033 0.00033 -0.90501 D28 3.12185 -0.00001 0.00000 -0.00052 -0.00052 3.12133 D29 1.01984 0.00000 0.00000 -0.00041 -0.00041 1.01943 D30 -1.08010 0.00000 0.00000 -0.00043 -0.00043 -1.08054 D31 -2.73545 0.00001 0.00000 -0.00020 -0.00020 -2.73565 D32 -0.61253 0.00001 0.00000 -0.00019 -0.00019 -0.61273 D33 1.41194 0.00000 0.00000 -0.00029 -0.00029 1.41165 D34 1.29726 0.00000 0.00000 -0.00024 -0.00024 1.29703 D35 -2.86301 0.00000 0.00000 -0.00023 -0.00023 -2.86324 D36 -0.83854 0.00000 0.00000 -0.00033 -0.00033 -0.83887 D37 -0.73714 0.00000 0.00000 -0.00032 -0.00032 -0.73745 D38 1.38577 0.00000 0.00000 -0.00031 -0.00031 1.38546 D39 -2.87294 -0.00001 0.00000 -0.00041 -0.00041 -2.87335 D40 3.14007 0.00000 0.00000 -0.00040 -0.00040 3.13966 D41 -1.06531 0.00000 0.00000 -0.00037 -0.00037 -1.06568 D42 1.05184 0.00001 0.00000 -0.00035 -0.00035 1.05150 D43 -0.90863 -0.00001 0.00000 -0.00043 -0.00043 -0.90906 D44 1.16918 -0.00001 0.00000 -0.00040 -0.00040 1.16879 D45 -2.99685 -0.00001 0.00000 -0.00037 -0.00037 -2.99723 D46 1.12458 0.00000 0.00000 -0.00035 -0.00035 1.12423 D47 -3.08079 0.00000 0.00000 -0.00032 -0.00032 -3.08111 D48 -0.96364 0.00000 0.00000 -0.00030 -0.00030 -0.96394 D49 3.13311 0.00000 0.00000 -0.00059 -0.00059 3.13252 D50 -1.05524 -0.00001 0.00000 -0.00065 -0.00065 -1.05589 D51 1.04772 0.00000 0.00000 -0.00058 -0.00058 1.04714 D52 1.01568 0.00000 0.00000 -0.00052 -0.00052 1.01517 D53 3.11051 0.00000 0.00000 -0.00058 -0.00058 3.10994 D54 -1.06971 0.00000 0.00000 -0.00051 -0.00051 -1.07022 D55 -1.01059 0.00000 0.00000 -0.00049 -0.00049 -1.01109 D56 1.08424 0.00000 0.00000 -0.00055 -0.00055 1.08369 D57 -3.09598 0.00000 0.00000 -0.00049 -0.00049 -3.09647 D58 3.01970 0.00000 0.00000 -0.00054 -0.00054 3.01916 D59 -1.17791 0.00000 0.00000 -0.00055 -0.00055 -1.17845 D60 0.92141 0.00000 0.00000 -0.00058 -0.00058 0.92083 D61 0.90535 0.00000 0.00000 -0.00050 -0.00050 0.90485 D62 2.99092 0.00000 0.00000 -0.00050 -0.00050 2.99042 D63 -1.19295 0.00000 0.00000 -0.00053 -0.00053 -1.19348 D64 -1.10636 0.00000 0.00000 -0.00051 -0.00051 -1.10686 D65 0.97922 0.00000 0.00000 -0.00051 -0.00051 0.97871 D66 3.07853 0.00000 0.00000 -0.00054 -0.00054 3.07799 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001952 0.001800 NO RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-3.046655D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C8H18O1\BESSELMAN\23-Jun-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C8H18O (3S,4R)-3,4-dimethyl-3-hexanol\\0,1\C,-0.0320922857,0.0180 805084,0.0063036301\C,0.0067566764,0.0141587948,1.5379634563\C,1.46468 6465,0.0519610554,2.105926996\C,2.3070195028,-1.1562461023,1.636854970 5\C,3.489770105,-1.484601882,2.5564862002\H,4.0455816007,-2.3520637002 ,2.1822917621\H,4.1992288731,-0.6526865463,2.6362493068\H,3.1473323017 ,-1.7246313156,3.5711599028\H,1.651932396,-2.031343595,1.5711405851\H, 2.683294646,-0.9677365052,0.621947729\C,2.2022004234,1.3770653484,1.84 60542581\H,3.2129557517,1.3437778089,2.2665504061\H,2.3037463477,1.572 0286631,0.7715829663\H,1.6945360729,2.2346091959,2.2980848683\H,1.3452 114947,-0.0436681022,3.1999773723\C,-0.8388553891,1.1694995685,2.13118 94635\H,-0.7006955,1.1609418803,3.2240012247\H,-0.4389784672,2.1299345 359,1.7855402285\C,-2.3383638162,1.1037795098,1.8182732146\H,-2.878937 5131,1.8797507487,2.3719684033\H,-2.5396860998,1.2617865644,0.75330566 87\H,-2.7531621744,0.1299741843,2.0943501276\O,-0.5952099642,-1.242782 4966,1.9111266615\H,-0.573757634,-1.293630617,2.8812704097\H,-1.060166 6615,-0.1032294369,-0.3456642773\H,0.3615007968,0.9558588288,-0.398608 4982\H,0.554467301,-0.8104005871,-0.3998744306\\Version=EM64L-G09RevD. 01\State=1-A\HF=-390.918552\RMSD=1.336e-09\RMSF=1.059e-05\ZeroPoint=0. 2508401\Thermal=0.2628384\Dipole=0.1943746,0.3561242,0.3444891\DipoleD eriv=0.0145995,0.0179238,-0.0351198,0.0188648,0.0623553,-0.0522981,0.0 029596,0.015365,-0.0744136,0.5288372,0.0762865,-0.0500442,0.0436347,0. 5317935,-0.0864985,-0.0300824,-0.0793053,0.3499103,0.0279094,0.0048516 ,0.0060545,0.0689615,0.090853,-0.0038041,-0.0471165,-0.0222942,0.08889 9,0.0269254,-0.0153142,-0.0044162,-0.0546607,0.061086,-0.0346645,-0.05 38201,-0.005958,0.1291865,0.0737303,0.0253783,-0.0374258,0.0655578,0.0 97363,0.014947,0.0162203,-0.0264463,0.1151923,-0.0534397,0.1128022,0.0 072646,0.1362688,-0.0981517,-0.0373886,0.0173274,-0.0534741,0.0267884, -0.0447085,-0.0898927,-0.0259021,-0.1362971,-0.0698276,-0.0190588,-0.0 309328,0.0058601,0.0323358,0.002721,-0.0167045,0.078066,-0.005811,0.04 50089,0.0291311,0.0161572,0.0600964,-0.1480298,0.0246459,-0.0755743,-0 .0286254,-0.070847,-0.0754019,-0.0134335,-0.027852,-0.0026119,0.028994 6,-0.0082144,0.0236785,0.0377334,0.0159544,0.0191087,0.0588668,0.04044 59,0.027502,-0.1594412,0.0053417,-0.0445822,0.0002487,-0.0102328,0.005 4521,0.0215164,-0.022734,-0.0174229,0.1200465,-0.1636114,-0.0289149,-0 .0692772,-0.0086779,0.073049,0.007496,-0.0756298,0.0014729,0.0254727,0 .0666359,-0.0007557,0.0066207,-0.0072819,0.0225845,0.0102227,0.0278708 ,0.0506376,-0.1371926,0.0331333,0.0924228,0.0497081,0.0813921,-0.11345 91,-0.0457147,0.0502365,-0.0503983,0.0176291,-0.0313584,-0.0226071,0.0 419138,-0.0197336,-0.0258807,0.0359932,0.038127,0.0233244,-0.2067735,0 .0182817,0.08068,0.0088921,-0.0040259,0.0464447,-0.004388,-0.0121518,- 0.036949,0.103115,-0.0209909,0.0181752,-0.0451209,0.0165593,0.0204551, 0.0172502,-0.0443492,-0.0158067,-0.1937985,-0.0232138,-0.0678665,0.019 2225,-0.0740061,-0.1124335,0.0381015,0.0321808,0.0538982,0.0260413,0.0 229418,-0.0128958,-0.0144228,0.057519,0.0660935,0.0065819,0.0336541,-0 .0179073,0.111884,-0.0723957,0.08986,0.0406025,0.1087201,-0.0534901,-0 .0791992,0.0666468,-0.0848911,0.0038604,0.0198308,-0.0070269,-0.022292 7,-0.01477,0.0595883,0.0243972,-0.0687756,0.0326466,-0.1433261,0.03161 91,-0.0517933,0.0021774,-0.11317,-0.0630101,0.0440565,0.0024726,0.0491 328,0.0371342,-0.7646618,-0.0996265,0.0608247,-0.073931,-0.8104044,0.1 234502,0.0763671,0.10744,-0.260263,0.3480667,-0.0135879,-0.0487625,-0. 0186216,0.2861606,-0.0670879,-0.020788,-0.0073374,0.0344699,-0.1147173 ,-0.0147644,-0.0897365,-0.0215249,0.0669598,0.0053437,-0.0755183,0.008 6122,0.0291801,0.0397242,-0.0601577,0.0417585,-0.0595687,-0.0870554,0. 0653152,0.0262771,0.0362759,0.0254777,0.012368,0.0800054,0.0700585,0.0 797277,-0.0452417,-0.0591337,0.0628072,-0.0514616,0.0176205\Polar=98.1 628568,-6.8247866,85.205852,1.8174032,-0.9457672,82.2821812\PG=C01 [X( C8H18O1)]\NImag=0\\0.59089711,0.00066784,0.59645623,-0.00633173,-0.002 68134,0.47738179,-0.08221158,0.00235016,-0.00208798,0.44870317,0.00352 292,-0.07630777,-0.00126423,-0.00918579,0.45928520,-0.00933007,-0.0137 4694,-0.18204944,0.00137489,0.00653103,0.53486904,0.00018755,0.0009117 4,-0.00760057,-0.12411728,0.00570487,-0.01700197,0.44440126,0.00062091 ,0.00177226,-0.00078070,0.01289895,-0.07393962,0.00175208,0.00535533,0 .47335259,-0.03111810,-0.00134853,-0.01459077,-0.03059465,-0.00449487, -0.09125684,-0.02522389,-0.01110533,0.56650499,-0.00047464,-0.00067436 ,-0.00040591,-0.02081281,0.02295475,0.00800324,-0.10251854,0.03431246, 0.01792436,0.51239339,-0.00061253,-0.00027084,0.00013159,0.00965510,0. 00304753,0.00314708,0.03205536,-0.13135044,-0.02478800,0.07273353,0.52 250576,-0.00048161,0.00090315,0.00081607,-0.00474277,0.01410040,0.0049 8268,0.01363561,-0.02449052,-0.09258513,-0.02625118,-0.01696367,0.5483 1516,0.00036937,0.00025083,0.00038482,-0.00012735,0.00197060,0.0009680 5,-0.01797351,0.00871799,-0.00815347,-0.14455380,0.01407472,-0.0525250 0,0.51781333,0.00026284,-0.00005057,-0.00059048,0.00015297,-0.00593812 ,-0.00137012,0.02312160,-0.00631547,0.01625869,0.01627396,-0.08563919, 0.01352209,0.01603371,0.57006603,-0.00018140,-0.00036215,-0.00049233,0 .00120823,-0.00351480,-0.00169744,0.00768345,0.00088851,0.00786787,-0. 05328513,0.01340016,-0.12236358,-0.04580495,0.01690089,0.53647479,-0.0 0012366,0.00001037,0.00015685,0.00020645,0.00186502,0.00052412,-0.0037 0418,-0.00058530,-0.00437558,-0.01328534,0.02058619,0.01010070,-0.1135 6947,0.10341034,0.04679061,0.12282226,0.00008296,-0.00001357,-0.000029 42,-0.00037210,-0.00059626,-0.00033759,0.00082052,0.00092958,0.0014526 0,0.00201635,-0.00465314,-0.00200827,0.10387325,-0.21474033,-0.0732829 7,-0.11503405,0.23047582,0.00010075,0.00003458,0.00012135,-0.00032086, 0.00114385,0.00075682,-0.00284119,-0.00015739,-0.00313122,-0.01115050, 0.01840250,0.00750330,0.04717128,-0.07352412,-0.08163393,-0.04869245,0 .08054012,0.08587261,0.00011718,-0.00009350,-0.00004878,-0.00025376,-0 .00050082,0.00003575,0.00094631,-0.00166012,0.00024320,-0.01680682,-0. 02051478,-0.00107656,-0.15567117,-0.12739713,-0.00935688,0.01214922,0. 01299762,0.00044279,0.16832653,-0.00002929,-0.00002345,0.00000303,0.00 008901,0.00021410,0.00010647,-0.00017884,0.00005282,-0.00053095,0.0047 0052,0.00771897,-0.00030167,-0.12766163,-0.20271953,-0.01242428,-0.017 21884,-0.02007815,-0.00044466,0.14039977,0.22044516,0.00002342,-0.0000 5119,-0.00004558,-0.00003290,-0.00031876,-0.00005639,0.00079283,-0.000 26497,0.00033494,-0.01337577,-0.01756445,-0.00130994,-0.00924310,-0.01 230148,-0.05133594,-0.00839832,-0.00938933,-0.00128354,0.01373161,0.01 290560,0.05131994,-0.00010452,-0.00013985,-0.00013701,0.00008764,-0.00 021560,-0.00018134,0.00172425,-0.00084731,-0.00124264,0.00873529,0.006 73202,-0.02556901,-0.07709051,-0.01893217,0.07840636,-0.00594350,-0.00 480496,0.01439223,-0.00725206,-0.00291171,0.01965239,0.08250595,-0.000 06731,0.00001748,0.00004991,0.00014031,0.00017414,-0.00016340,-0.00095 424,0.00045886,0.00146774,-0.00192983,-0.00231239,0.00611807,-0.019135 86,-0.06283116,0.05154413,0.00844707,0.00724693,-0.02536873,-0.0081632 4,-0.00513091,0.02486207,0.01960201,0.06197071,0.00011674,-0.00017570, -0.00010920,0.00001015,0.00006745,0.00024964,0.00136857,-0.00108228,0. 00007285,0.00611015,0.00450853,-0.01962812,0.07814024,0.05159812,-0.26 717462,0.00367022,0.00240740,-0.01013398,-0.00060897,-0.00030947,0.003 24871,-0.08363972,-0.05789578,0.29249534,-0.00011712,-0.00011772,-0.00 018801,0.00003963,0.00134634,-0.00113656,0.01205070,0.01443425,0.00012 548,-0.14071464,-0.12799265,-0.00660459,-0.01757073,-0.01974834,-0.002 31113,0.00052838,0.00004731,0.00084014,-0.00293350,0.00202121,-0.00351 854,0.00135030,0.00018493,0.00017703,0.15861326,0.00049030,-0.00001335 ,-0.00009313,-0.00230606,-0.00305505,0.00022445,-0.01334052,-0.0228198 1,0.00069596,-0.12547179,-0.21644539,-0.01004685,0.00593771,0.00738033 ,0.00059835,-0.00047789,0.00073846,-0.00037004,0.00207720,0.00074350,0 .00148376,-0.00035822,0.00031128,-0.00052227,0.13450865,0.23755706,-0. 00004086,0.00047380,0.00030073,-0.00057510,0.00004450,0.00111181,-0.00 654909,-0.00894829,-0.00034487,-0.00637125,-0.01042467,-0.05385940,-0. 01473892,-0.01747562,-0.00194164,0.00080455,0.00023105,0.00071704,-0.0 0390663,0.00095045,-0.00207066,0.00073980,-0.00061877,0.00064980,0.010 86208,0.01064097,0.05446629,-0.00043664,0.00060603,0.00007131,0.000621 53,-0.00067633,0.00157691,-0.00620147,-0.00282184,0.01678334,-0.079837 88,-0.01748261,0.08198054,0.00860174,0.00604714,-0.02667848,0.00115272 ,-0.00018899,0.00080610,0.00125528,-0.00051719,0.00078275,-0.00394258, 0.00128557,-0.00412398,-0.00653767,-0.00285511,0.01881271,0.08789883,0 .00025253,0.00049245,0.00048076,-0.00075275,-0.00027783,-0.00013505,0. 00933780,0.00298803,-0.02569160,-0.01782122,-0.05903890,0.04213584,-0. 00234937,-0.00174791,0.00652269,-0.00029025,-0.00007469,0.00006933,0.0 0047645,0.00042671,-0.00050993,0.00169989,0.00066840,0.00065358,-0.008 01951,-0.00414849,0.02547167,0.01422409,0.06251900,-0.00055548,-0.0004 6015,-0.00061073,-0.00048551,-0.00019347,-0.00075585,0.00425389,0.0009 5566,-0.01053413,0.08143328,0.04161865,-0.26123378,0.00622125,0.004536 65,-0.01956618,-0.00006176,0.00033807,0.00081808,0.00020453,-0.0006716 6,0.00067141,-0.00379035,0.00078210,-0.00129830,-0.00038269,0.00036541 ,0.00225457,-0.08697032,-0.04631561,0.28740082,0.00033593,0.00102626,- 0.00047952,-0.01195548,-0.02524949,0.00695883,-0.10448535,-0.03986521, 0.00871629,0.01119499,0.01349060,-0.00329491,0.00100041,0.00073627,0.0 0063474,-0.00042784,-0.00012022,-0.00023685,-0.00082724,0.00035539,-0. 00025238,-0.00008677,-0.00014413,-0.00009109,-0.00252947,0.00433738,0. 00125096,0.00052906,0.00007955,-0.00018297,0.55129770,0.00065436,0.000 29207,-0.00021656,-0.00883062,-0.00129602,-0.00295407,-0.03803196,-0.1 5193313,0.01818578,-0.01014134,-0.03107174,0.00203835,-0.00002118,0.00 029914,0.00039277,-0.00036087,0.00019382,-0.00013433,-0.00007973,-0.00 058409,-0.00004624,-0.00000102,-0.00039606,0.00006024,0.00251424,-0.00 326295,-0.00052385,-0.00134892,0.00173403,0.00125828,-0.05092812,0.503 86448,0.00000116,-0.00063844,0.00035395,-0.00170091,-0.01019589,0.0037 7713,0.00790108,0.01789092,-0.08439853,-0.00514874,-0.01083198,0.00155 018,-0.00023906,0.00026586,-0.00021053,-0.00001992,-0.00015056,0.00014 956,-0.00039551,0.00049154,0.00002020,-0.00002721,-0.00031442,0.000162 11,0.00117571,-0.00307507,-0.00036315,-0.00043592,-0.00122789,0.000745 92,0.00796772,0.01981924,0.57114432,0.00012737,0.00007631,0.00019399,0 .00183637,-0.00193689,0.00209079,-0.01497151,-0.00004216,-0.00640345,- 0.00032483,0.00096264,-0.00002956,-0.00035855,0.00054840,-0.00012870,0 .00028049,0.00020573,0.00012701,0.00066664,0.00097690,0.00002227,0.000 05856,0.00007248,0.00000013,-0.00000943,0.00004639,0.00001670,0.000104 59,-0.00015926,-0.00008982,-0.27272383,0.01043382,-0.09460514,0.296602 47,-0.00003448,0.00004189,0.00030887,0.00130757,-0.00466196,0.00233359 ,-0.02886838,0.00116119,-0.01286596,-0.00024830,0.00117623,-0.00047356 ,-0.00055589,-0.00123522,0.00020404,0.00024224,0.00035037,-0.00000475, 0.00131925,-0.00120176,0.00044311,0.00007421,0.00010088,-0.00003095,-0 .00008978,0.00041771,0.00014778,0.00017705,-0.00009925,-0.00017552,0.0 1104065,-0.04838111,0.00412543,-0.01123791,0.05407312,-0.00000743,0.00 048607,-0.00023134,0.00019985,0.00109121,-0.00030425,0.00720630,-0.000 83925,0.00214035,-0.00079626,-0.00017795,0.00022932,-0.00017923,0.0000 7701,0.00005607,0.00006774,0.00003232,-0.00005284,0.00012179,0.0004221 1,0.00039723,0.00012567,0.00019448,-0.00010559,0.00017725,-0.00004679, -0.00016323,-0.00012307,-0.00003545,-0.00021373,-0.09447987,0.00388289 ,-0.08933624,0.10406124,-0.00612349,0.09224264,-0.00046919,-0.00101788 ,0.00007595,0.00050631,-0.00003300,0.00166036,-0.00165346,-0.00238106, 0.01743411,0.00014924,0.00086424,-0.00060361,-0.00046020,0.00002232,0. 00000293,0.00010120,0.00012738,-0.00002580,0.00019931,0.00012463,-0.00 004987,-0.00004828,0.00002862,-0.00001935,-0.00004722,0.00008736,-0.00 002580,0.00038608,0.00007571,-0.00022471,-0.05073212,-0.00264091,0.021 25420,0.00429338,0.00472361,-0.03124931,0.05121529,-0.00024167,-0.0003 1299,0.00014323,0.00071220,0.00071773,0.00073233,-0.00149354,-0.004919 30,0.02938441,-0.00067335,0.00184950,0.00176910,0.00025860,-0.00011298 ,-0.00009077,0.00004950,-0.00004574,-0.00000562,-0.00004826,-0.0000049 3,0.00002218,-0.00007626,0.00008740,-0.00019690,0.00000776,0.00028783, -0.00036310,0.00060966,-0.00011747,-0.00105842,-0.00257420,-0.05712236 ,0.04187818,0.00010156,-0.00111766,0.00178864,0.00614852,0.05957812,-0 .00048639,0.00032511,-0.00049967,-0.00115654,0.00021578,-0.00062477,0. 00165682,0.00135091,-0.00565663,0.00011892,-0.00058762,0.00030366,-0.0 0018935,0.00003824,0.00016109,0.00001102,0.00010728,0.00000291,0.00014 250,0.00003320,-0.00010246,0.00008748,-0.00008905,0.00008528,-0.000107 19,0.00009068,0.00029087,-0.00042580,0.00051991,0.00052363,0.02186505, 0.04195317,-0.30006839,0.00124918,0.00126089,-0.01203576,-0.02327216,- 0.04729989,0.32755846,-0.00007423,0.00000975,0.00002751,0.00054021,-0. 00005226,-0.00060966,0.00943363,-0.01260344,-0.00818958,-0.00200051,-0 .00256023,0.00046654,-0.00018923,-0.00014631,-0.00003860,0.00015532,0. 00010801,0.00006522,0.00042958,-0.00000697,0.00021740,0.00010236,0.000 11521,-0.00003313,0.00055540,-0.00088214,-0.00024367,-0.00012805,-0.00 000896,-0.00011633,-0.10792937,0.09838604,0.05360801,-0.01429252,0.023 57665,0.01413330,-0.00155341,0.00059140,0.00003039,0.11839233,-0.00019 773,0.00003335,0.00000233,0.00161667,-0.00055417,-0.00008057,0.0151719 3,-0.02021403,-0.01215915,-0.00505495,-0.00394679,0.00168646,-0.000407 25,0.00007092,-0.00040688,0.00015054,-0.00000811,0.00006988,0.00008889 ,0.00017269,0.00005044,0.00000809,-0.00005269,0.00008871,0.00123946,-0 .00168172,-0.00036924,-0.00011459,0.00037985,0.00005245,0.09693279,-0. 20860344,-0.08586853,0.00089063,-0.00073564,0.00014941,-0.00359847,0.0 0550597,0.00210300,-0.10711676,0.22660305,-0.00028444,0.00001248,-0.00 006929,0.00066018,-0.00090022,-0.00010799,-0.00425630,0.00583512,0.001 74837,0.00086799,0.00100369,0.00006228,-0.00001561,-0.00008671,0.00013 140,0.00005470,0.00002856,0.00001286,0.00016418,-0.00006693,0.00000571 ,0.00006864,0.00004958,0.00001015,-0.00016486,0.00027221,0.00046947,-0 .00024124,0.00021823,0.00047603,0.05276568,-0.08615195,-0.09690354,-0. 00624741,0.01154227,0.00592656,0.01632439,-0.02602630,-0.01230460,-0.0 5885482,0.09391016,0.09952749,-0.00574392,-0.00053449,-0.00064497,-0.0 0276627,0.00195301,-0.03218109,-0.04984718,-0.00317497,0.02428139,-0.0 0459903,0.00037148,0.01846395,0.00052743,-0.00070395,0.00151225,0.0001 9925,-0.00011441,-0.00024313,-0.00007290,-0.00005044,-0.00000207,-0.00 005071,0.00043032,-0.00061052,0.00019526,0.00018239,-0.00030219,-0.001 56155,0.00335495,0.00142248,-0.00218824,-0.00299566,0.01714036,0.00031 030,0.00081777,0.00009835,-0.00123123,-0.00320527,0.00057819,0.0006640 6,0.00030840,-0.00064422,0.06304615,-0.00018168,0.00001064,-0.00033670 ,-0.00110575,-0.00090602,0.00031539,-0.00189324,-0.04908074,0.01898234 ,0.00617613,0.00061095,-0.02593634,-0.00061683,0.00143339,-0.00097448, -0.00044147,0.00006118,-0.00003099,0.00017252,-0.00001877,0.00020452,0 .00001789,-0.00015532,0.00067457,-0.00059645,0.00043699,0.00028897,0.0 0269226,-0.00377251,-0.00179043,-0.00429818,-0.00592474,0.03061307,0.0 0023391,0.00111481,-0.00065295,-0.00346639,-0.00502634,0.00121346,0.00 084939,0.00110793,-0.00013269,0.00204342,0.05948238,-0.00367079,-0.000 20673,0.00099064,0.00057046,0.00299192,-0.01952139,0.02489969,0.020253 25,-0.27849807,0.00301695,0.00027224,-0.01299340,-0.00129460,0.0011686 6,0.00075072,-0.00030329,-0.00006329,0.00049409,0.00015653,-0.00006448 ,0.00009153,0.00071774,-0.00049067,0.00106531,0.00002297,-0.00047861,- 0.00000387,0.00059047,-0.00229849,0.00018504,0.00089807,0.00123510,-0. 00638665,0.00044972,0.00012182,0.00045854,0.00065213,0.00103273,0.0012 6017,-0.00013647,0.00054576,0.00060655,-0.02712061,-0.02195002,0.30707 986,0.00118522,0.00035431,0.00363203,-0.10529702,0.03468065,0.01574025 ,-0.02294273,0.02451895,0.01113587,-0.00407033,-0.00216964,-0.00288683 ,-0.00049677,0.00133868,0.00108426,-0.00048299,0.00020479,-0.00038875, 0.00000345,-0.00007025,0.00001328,0.00004120,-0.00001161,-0.00009453,0 .00019370,0.00001659,-0.00009684,-0.00025856,0.00019633,0.00023571,-0. 00115555,0.00001703,-0.00059090,0.00012807,0.00037860,0.00022380,-0.00 015336,-0.00003046,0.00027361,-0.00188594,0.00041073,0.00017128,0.0011 2643,0.00024852,0.00111161,0.47850501,0.00099827,0.00097663,-0.0065527 6,0.03045146,-0.11032833,-0.02086157,0.00692234,0.00336598,0.00118282, -0.00187014,-0.00013011,-0.00154325,-0.00023182,0.00062677,0.00045173, -0.00029833,0.00010119,-0.00016395,-0.00006520,-0.00002001,-0.00002989 ,0.00001871,-0.00002879,-0.00005089,-0.00023695,0.00002029,0.00006659, 0.00010494,0.00002668,0.00007443,0.00119913,0.00120629,0.00076695,0.00 033000,-0.00058973,-0.00004636,-0.00013087,0.00002308,0.00013034,-0.00 029223,-0.00072829,-0.00071161,-0.00071528,-0.00009867,-0.00107479,0.0 4878271,0.53228887,0.01926158,-0.02601575,-0.01758268,0.01866166,-0.03 045090,-0.09665817,-0.00504097,0.00743105,0.00542681,-0.00246380,-0.00 042734,-0.00194131,-0.00035771,0.00068189,0.00073092,-0.00030981,0.000 16233,-0.00023267,0.00001410,-0.00005965,0.00001332,0.00006988,0.00003 233,-0.00004556,0.00036652,0.00007868,-0.00016770,-0.00021415,-0.00013 306,0.00003632,-0.00078419,-0.00028664,-0.00081409,-0.00048393,0.00018 376,0.00021134,0.00012231,-0.00014700,-0.00001038,-0.00041673,0.000292 91,0.00092926,-0.00151147,0.00122883,-0.00025095,0.00581521,-0.0432797 7,0.56409711,-0.00204243,0.00309024,0.00077492,0.00051816,-0.00052947, 0.01844507,0.00036711,0.00019931,0.00189623,0.00010482,0.00001044,-0.0 0011969,-0.00000468,-0.00004359,-0.00004061,0.00001675,-0.00001132,0.0 0000546,-0.00002162,0.00000252,-0.00000311,-0.00001244,0.00001934,-0.0 0001498,0.00000512,-0.00008009,0.00000373,0.00009001,-0.00004545,-0.00 003038,0.00001954,0.00006044,0.00010248,0.00001511,-0.00004503,-0.0001 0092,0.00017307,0.00006628,-0.00014218,-0.00007441,-0.00026046,0.00009 915,-0.00024200,0.00046426,-0.00035566,-0.05109017,-0.00036360,-0.0290 5582,0.06124500,0.00277105,-0.00368052,-0.00060645,-0.00139334,-0.0015 4733,-0.02693357,-0.00108616,0.00079109,-0.00079289,-0.00023638,-0.000 13397,0.00012796,0.00000266,0.00003854,0.00004804,-0.00001596,0.000002 53,-0.00001061,-0.00000292,-0.00000676,0.00000505,0.00001781,-0.000012 37,0.00001479,0.00003758,0.00001253,-0.00004061,-0.00011860,0.00006112 ,0.00004792,0.00008694,0.00021931,0.00016106,0.00000602,0.00000558,-0. 00006508,0.00001460,-0.00011498,-0.00006120,0.00005867,-0.00022059,0.0 0007715,0.00021806,-0.00008767,0.00063669,-0.00149116,-0.05140648,0.00 421169,-0.00354584,0.05199618,0.00233938,-0.00336400,0.00067057,-0.000 22202,0.00212897,-0.01739919,-0.00178010,0.00044500,-0.00036271,0.0000 9276,-0.00022726,0.00066093,0.00003476,-0.00003447,-0.00005916,0.00001 752,-0.00000268,0.00002439,0.00002439,0.00000085,0.00000570,0.00001813 ,-0.00003842,0.00004187,-0.00000964,0.00008158,-0.00004388,-0.00021579 ,0.00018511,0.00015495,0.00043246,-0.00003838,0.00015734,0.00006641,0. 00003507,0.00006148,-0.00025741,-0.00001031,0.00019583,0.00015743,0.00 028933,-0.00028630,0.00068075,-0.00025460,0.00142142,-0.02811714,0.005 05309,-0.29014323,0.03194590,-0.00347940,0.31817090,0.00035305,-0.0004 0529,-0.00011566,0.00737760,0.01207488,-0.00725376,0.00050546,-0.00043 260,-0.00051241,-0.00001199,0.00000823,0.00023108,0.00003994,-0.000067 12,-0.00003653,0.00002220,-0.00001620,0.00001853,-0.00002445,-0.000013 53,-0.00000502,0.00000141,-0.00000212,0.00000969,0.00009785,-0.0001073 3,-0.00004208,-0.00001537,-0.00000136,0.00001444,-0.00215639,0.0003096 1,-0.00038556,-0.00019557,-0.00002256,0.00008914,-0.00000580,-0.000106 72,0.00009987,-0.00238611,0.00013834,-0.00047264,-0.00014350,0.0000585 8,0.00011993,-0.08028194,-0.08102441,0.03190910,0.00113456,0.00376865, -0.00103106,0.09469202,-0.00072399,0.00058272,0.00094172,-0.01180894,- 0.01837425,0.01084178,-0.00028966,-0.00055303,0.00002072,0.00020344,0. 00009604,-0.00006991,-0.00004260,0.00002461,-0.00002694,0.00002604,0.0 0001919,0.00000509,0.00011002,0.00001901,0.00003538,-0.00000910,0.0000 0578,-0.00002550,-0.00025429,0.00023698,0.00009336,0.00007600,-0.00002 555,-0.00006958,-0.00056501,-0.00078907,-0.00077228,-0.00031913,0.0006 0320,0.00013291,0.00020200,0.00004603,-0.00007431,-0.00044202,0.001545 33,0.00058766,0.00005495,0.00004162,-0.00024395,-0.07907329,-0.2477395 1,0.07254692,0.00037684,0.00023992,0.00044495,0.08956528,0.26806040,-0 .00044703,-0.00005561,0.00027236,-0.00567263,-0.01018851,0.00354586,-0 .00009486,0.00072883,-0.00019725,-0.00018407,-0.00012140,-0.00004037,0 .00001971,0.00005186,0.00001193,-0.00002052,-0.00000541,-0.00000664,-0 .00003266,-0.00000372,-0.00000416,-0.00000057,-0.00000823,0.00000461,- 0.00002240,-0.00005407,0.00002260,0.00000645,0.00004633,0.00002575,0.0 0023827,0.00073411,0.00082980,0.00020011,-0.00023966,-0.00018353,0.000 09694,-0.00008815,-0.00014278,-0.00034363,-0.00060208,-0.00008542,-0.0 0005936,0.00003715,0.00026158,0.03094237,0.07364873,-0.07803806,0.0118 4787,0.02974269,-0.01093882,-0.03321263,-0.08011120,0.08050527,0.00058 345,0.00019651,0.00030290,-0.02043269,0.00770499,-0.00028570,0.0002950 0,0.00109748,0.00133744,-0.00018532,-0.00025728,-0.00036792,-0.0000491 1,0.00007859,0.00008026,-0.00001546,-0.00000823,-0.00003015,-0.0000190 5,0.00000079,-0.00000804,-0.00000037,0.00000759,-0.00001131,0.00000879 ,-0.00005015,-0.00000315,-0.00001587,-0.00000614,-0.00003309,0.0003027 5,0.00016227,0.00003244,0.00009537,-0.00005057,-0.00005350,0.00000106, -0.00000897,-0.00003733,-0.00009341,-0.00021825,-0.00000655,0.00007674 ,0.00002132,-0.00024408,-0.18439216,-0.00977232,-0.02534776,-0.0065902 2,0.00006861,-0.00130809,-0.01443594,-0.00007946,-0.00347648,0.4767378 9,-0.00020605,-0.00073479,-0.00000386,0.02564971,0.00345787,0.00613750 ,0.00147330,-0.00478101,-0.00289108,0.00142352,0.00060424,0.00096664,0 .00013483,-0.00041498,-0.00037334,0.00020060,-0.00006482,0.00012688,0. 00006045,0.00004192,0.00002300,-0.00001198,0.00001036,0.00003950,-0.00 006314,0.00006162,0.00001754,0.00004731,-0.00007139,-0.00008511,-0.000 56585,-0.00079128,-0.00050274,-0.00011992,0.00040567,0.00013464,0.0000 5807,0.00003811,-0.00001078,-0.00007522,0.00071660,0.00045363,-0.00015 417,-0.00000994,0.00002584,-0.00681295,-0.08210292,-0.00102334,0.00214 257,-0.00005976,0.00046619,-0.03018878,0.00004881,-0.00737818,-0.00380 634,0.58462015,0.00080536,0.00026475,0.00080264,0.01345809,0.00359593, 0.00455296,0.00068776,-0.00220224,-0.00189468,0.00067770,0.00004059,0. 00124067,0.00016491,-0.00029577,-0.00029692,0.00013733,-0.00007144,0.0 0009259,0.00000940,0.00002335,0.00000392,-0.00002228,-0.00001273,0.000 01331,-0.00007923,0.00005128,0.00003215,-0.00003457,0.00015219,-0.0000 5245,0.00014295,-0.00019470,0.00028500,0.00011343,-0.00000031,-0.00002 323,-0.00007218,0.00006263,0.00001012,0.00003323,0.00005212,-0.0002198 4,0.00022678,-0.00025305,0.00060587,-0.02275502,-0.00341612,-0.0878318 8,-0.03473940,-0.00202966,-0.00651753,0.01049285,0.00001274,0.00250487 ,-0.01837450,-0.00030456,0.57416024,-0.00002901,-0.00010307,-0.0006375 1,-0.00560916,-0.00371447,-0.00276367,-0.00037464,0.00175602,0.0012061 3,-0.00052309,-0.00025884,-0.00053971,-0.00006131,0.00020644,0.0002108 6,-0.00010516,0.00004949,-0.00006207,-0.00001392,-0.00002450,-0.000007 62,0.00001326,-0.00000315,-0.00002056,0.00004638,-0.00001002,-0.000011 10,-0.00003199,0.00000744,0.00004975,0.00006207,0.00021261,-0.00001345 ,-0.00005870,-0.00006645,-0.00001062,0.00000047,-0.00002815,0.00001971 ,0.00003216,-0.00006661,-0.00001218,0.00000987,0.00001987,-0.00010848, -0.01715677,0.02503509,0.01743378,0.00150840,0.00019996,-0.00037510,0. 00105814,-0.00051025,0.00045098,-0.10890363,0.09009120,0.06536966,0.11 994670,-0.00020213,0.00018530,-0.00004478,-0.00141183,-0.00061243,0.00 042828,-0.00011111,0.00010624,-0.00001238,0.00000561,0.00000125,0.0000 2062,-0.00000005,0.00001811,-0.00003559,0.00001161,-0.00000953,0.00000 258,0.00001357,0.00000595,0.00000881,-0.00000571,-0.00000141,0.0000065 2,-0.00002420,0.00005784,0.00001208,0.00001779,-0.00000198,-0.00001014 ,0.00006337,-0.00000113,0.00003568,0.00003920,0.00000468,-0.00000233,- 0.00000698,0.00000599,-0.00000030,-0.00001830,-0.00001985,-0.00002198, 0.00001766,-0.00001741,-0.00000191,-0.00273511,0.00228697,0.00209788,0 .00036720,0.00014896,0.00036517,0.00045173,0.00048036,0.00021184,0.090 46641,-0.18282264,-0.09519976,-0.09950848,0.19505485,-0.00029955,-0.00 035022,-0.00027000,-0.00169413,0.00005672,-0.00047886,-0.00019202,0.00 026390,0.00029017,-0.00007401,-0.00000380,-0.00007651,-0.00003244,0.00 002420,0.00002992,-0.00000785,0.00000060,-0.00001051,0.00000259,0.0000 0175,0.00000211,0.00000655,-0.00000012,0.00000565,0.00000319,0.0000003 7,-0.00001272,-0.00002828,-0.00000467,0.00002174,0.00003464,0.00001391 ,-0.00001573,0.00000157,-0.00000900,0.00001051,-0.00001807,-0.00001991 ,0.00000679,-0.00000995,-0.00002330,0.00000897,0.00004629,0.00002111,0 .00001104,-0.00498988,0.00680476,0.00348499,0.00030179,0.00047105,0.00 081756,0.00053747,-0.00004033,-0.00006988,0.06611407,-0.09578264,-0.11 804063,-0.07010004,0.10577944,0.12456625,-0.00048932,0.00020565,0.0001 1666,0.00109545,-0.00046462,-0.00108459,-0.00016557,0.00002762,-0.0000 0858,-0.00001204,-0.00005898,0.00015083,-0.00000385,0.00000843,0.00001 527,-0.00000543,0.00000505,-0.00000132,0.00001122,-0.00000044,0.000001 32,0.00000884,-0.00001205,0.00000952,-0.00000260,0.00003666,-0.0000097 7,-0.00008157,0.00005790,0.00004366,0.00007038,-0.00003898,-0.00004440 ,-0.00002123,0.00001574,0.00003347,-0.00007708,-0.00001235,0.00006936, 0.00005940,0.00010755,-0.00003004,0.00016262,-0.00008052,0.00030874,-0 .00494587,0.00463715,-0.03424744,-0.00688876,-0.00007852,-0.00141509,0 .00173221,-0.00018935,0.00050814,-0.05638550,0.00617539,-0.04229590,0. 00260907,-0.00382187,0.01593136,0.06174520,0.00079429,0.00022259,0.000 06754,-0.00014045,0.00000076,0.00104429,0.00012869,0.00000261,-0.00014 692,0.00000661,-0.00001226,-0.00000717,0.00000833,-0.00000344,-0.00000 349,-0.00000370,0.00000241,0.00000139,-0.00000583,-0.00000238,-0.00000 424,-0.00000540,0.00000046,-0.00000764,-0.00001348,-0.00000060,0.00001 727,0.00003197,0.00000765,-0.00001175,0.00000043,0.00002842,0.00003635 ,0.00000224,-0.00001424,-0.00000883,0.00000729,0.00001909,-0.00000063, -0.00000021,-0.00002047,-0.00003076,-0.00005269,-0.00001463,-0.0000477 4,-0.00051835,-0.00052195,-0.00265463,-0.00076358,0.00106707,-0.000283 85,0.00025939,0.00023820,-0.00062027,0.00645249,-0.05621463,0.03841192 ,-0.00495587,0.00426746,-0.02411263,-0.00705375,0.05442772,0.00013063, -0.00075867,-0.00066616,0.00022994,-0.00072213,-0.00069813,-0.00007402 ,0.00018852,0.00004711,-0.00000841,-0.00006252,-0.00007616,-0.00002403 ,0.00003881,0.00004210,-0.00002328,0.00001612,-0.00000787,0.00000441,- 0.00000616,-0.00000123,0.00001073,-0.00000896,0.00001150,0.00001687,0. 00000169,-0.00002022,-0.00004506,0.00000040,0.00006407,0.00001029,-0.0 0000147,-0.00007416,-0.00003464,0.00000467,0.00002057,-0.00003696,-0.0 0001461,0.00004748,0.00003767,0.00006972,0.00001416,0.00001683,-0.0000 2552,0.00012966,-0.00177646,0.00070462,-0.00522245,-0.00123688,-0.0003 7854,0.00139477,-0.00033175,-0.00036126,0.00066921,-0.04355537,0.03831 702,-0.29960743,-0.00227403,0.00292858,-0.01599233,0.04803103,-0.04040 770,0.32658472,-0.00011743,0.00032203,0.00005264,0.00021898,-0.0035774 0,0.00093299,0.00010798,-0.00001630,-0.00016767,0.00004996,-0.00001885 ,0.00000245,-0.00001184,0.00003686,-0.00001485,0.00000648,0.00000466,0 .00000003,0.00005109,0.00001249,0.00001769,-0.00000485,-0.00000295,-0. 00000519,-0.00010169,0.00016531,0.00005107,0.00003807,0.00001915,-0.00 001962,0.00001545,-0.00026485,-0.00018305,-0.00003981,0.00019049,0.000 04428,0.00002573,0.00001787,0.00000301,0.00001312,0.00031037,0.0001804 1,-0.00001741,-0.00001959,-0.00004312,-0.01333894,-0.03030344,0.010017 06,0.00124255,0.00039547,-0.00030890,-0.00670977,0.00028321,-0.0018630 5,-0.08355718,-0.08750743,0.02524986,0.00654092,0.01473927,-0.00590917 ,0.00175501,0.00550078,-0.00061679,0.09234973,-0.00012805,0.00007413,- 0.00000980,-0.00003612,-0.00115055,-0.00057616,-0.00010083,-0.00000428 ,0.00028877,-0.00002810,-0.00004133,-0.00007591,-0.00000049,0.00002965 ,0.00003738,-0.00002184,0.00001559,-0.00000900,0.00000281,-0.00001147, -0.00000124,0.00000133,-0.00000065,-0.00001014,0.00002435,0.00001505,0 .00000247,-0.00000173,0.00000522,0.00000155,-0.00008448,-0.00000698,-0 .00006727,-0.00006656,-0.00002468,0.00001568,0.00000353,0.00000507,0.0 0001068,0.00000696,0.00005933,0.00001062,0.00001907,-0.00000183,-0.000 00385,-0.00197603,0.00077939,0.00006610,-0.00036842,0.00020037,-0.0003 1246,0.00048489,0.00096644,-0.00074108,-0.08962367,-0.26295762,0.06219 845,-0.00820507,-0.01933314,0.00670568,-0.00035813,-0.00266372,0.00054 697,0.09782048,0.28471591,0.00020151,-0.00011824,0.00000675,0.00053906 ,0.00092530,0.00022538,0.00001655,-0.00020793,-0.00000154,0.00003128,0 .00002602,-0.00001821,-0.00000377,-0.00001293,0.00000508,0.00000040,0. 00000286,0.00000009,-0.00000497,-0.00000028,-0.00000473,0.00000078,0.0 0000304,-0.00000352,0.00001160,-0.00001828,-0.00000049,0.00000511,-0.0 0000937,-0.00000216,-0.00006910,-0.00002355,-0.00004861,-0.00002569,0. 00000637,0.00000949,0.00000444,0.00000292,0.00000271,-0.00000148,0.000 02722,0.00002564,-0.00002119,0.00000702,-0.00004484,-0.00211149,-0.007 33092,0.00190426,0.00053561,-0.00050699,0.00030883,-0.00167479,0.00001 459,0.00081988,0.02537500,0.06108600,-0.06949486,-0.00810592,-0.016178 79,0.00484078,0.01242349,0.03029182,-0.00730808,-0.02603373,-0.0681716 7,0.06935126,0.00042383,-0.00502856,0.00424217,-0.08514394,-0.04375350 ,-0.00528083,-0.02249058,-0.03932072,0.01096243,-0.00008078,-0.0000048 2,0.00150457,0.00009119,-0.00108379,0.00038390,-0.00010968,0.00019920, 0.00005206,-0.00032129,-0.00005808,-0.00031566,0.00008972,0.00003859,- 0.00017000,-0.00275671,-0.00210816,-0.00045461,-0.00132882,-0.00081973 ,0.00022651,-0.00718441,0.00318657,-0.00386804,-0.00153677,-0.00280097 ,0.00046073,-0.00011854,-0.00002401,0.00046166,0.00017590,-0.00058764, -0.00035700,0.00244168,0.00028280,0.00110462,0.00619955,0.00690563,-0. 00176678,-0.00020362,0.00015756,-0.00034687,-0.00042899,0.00294502,0.0 0065109,-0.00231820,-0.00007698,0.00064520,0.00092520,0.00175755,-0.00 034878,0.00007543,0.00059511,-0.00043066,0.00224043,0.00272085,-0.0004 6187,0.12171766,-0.00615035,-0.01055459,0.01076673,-0.04607534,-0.1580 1737,-0.00761672,-0.01518900,-0.01934142,0.00759374,0.00149079,-0.0034 2639,-0.00161114,0.00018565,0.00160197,0.00014431,-0.00031021,0.000170 36,-0.00013829,0.00072213,-0.00002739,0.00031777,-0.00012723,-0.000131 95,-0.00015865,0.00064478,0.00310159,0.00085774,0.00069693,0.00072673, -0.00018176,-0.00383115,0.00273005,-0.00243897,-0.00119164,-0.00154050 ,0.00028741,0.00019113,0.00009071,0.00013011,0.00052020,0.00066613,0.0 0018602,0.00247057,0.00049921,-0.00041995,-0.01630794,-0.04910840,0.01 403639,-0.00119136,0.00274713,-0.00012037,0.00550332,-0.00736497,-0.00 415411,-0.00257059,0.00077469,0.00012670,-0.00012923,0.00014762,-0.000 13159,0.00033657,-0.00029101,0.00037444,0.00138019,-0.00060371,-0.0001 3280,0.09303982,0.27127538,0.01961334,0.04263457,-0.02135047,0.0169121 1,0.03640331,-0.09706277,-0.00252781,-0.00650744,0.00086654,0.00092944 ,0.00048328,0.00133965,0.00001895,-0.00001017,-0.00003560,0.00003683,- 0.00002051,0.00001325,0.00002964,-0.00001090,0.00003872,0.00010959,-0. 00000289,0.00013853,0.00017961,-0.00001176,-0.00061509,-0.00049962,-0. 00010038,0.00024884,-0.00154638,0.00025529,0.00053649,-0.00015695,-0.0 0023260,0.00029964,-0.00058959,-0.00050116,0.00020111,0.00018208,0.000 11800,-0.00002026,-0.00030871,-0.00131793,0.00311757,-0.00386878,-0.00 597881,0.00401562,-0.00065756,0.00020135,0.00235280,0.00114449,-0.0022 9538,0.00052547,0.00057738,0.00053050,0.00053729,-0.00009148,-0.000346 35,0.00022798,0.00029036,-0.00056426,0.00033019,-0.00089751,-0.0002043 9,-0.00039782,-0.00070389,-0.05153565,0.59091125,-0.00165368,-0.002833 44,0.00054673,-0.00164118,-0.00284788,0.02000493,0.00038189,0.00020485 ,0.00351219,-0.00100920,0.00013015,-0.00026538,-0.00018076,0.00003996, 0.00001501,0.00010471,-0.00006264,-0.00004385,0.00011341,0.00006485,0. 00000438,-0.00015036,0.00003976,-0.00014679,-0.00028485,0.00033718,0.0 0066285,0.00050705,0.00010231,-0.00025185,0.00019334,-0.00021433,-0.00 079244,0.00009168,0.00015775,-0.00000360,0.00027897,0.00037501,-0.0001 3295,0.00002472,0.00026140,0.00008865,-0.00040662,-0.00061843,-0.00157 996,0.00054678,0.00029180,-0.00121412,0.00041771,0.00006463,-0.0000383 9,-0.00023381,-0.00017545,0.00023622,0.00016157,0.00082172,-0.00004711 ,-0.00009835,-0.00019420,0.00008288,-0.00004034,-0.00045172,0.00022099 ,-0.00095810,-0.00002482,-0.00041973,-0.01172924,-0.01458539,-0.028960 54,0.01460694,-0.00288373,-0.00634325,0.00111485,-0.00086811,-0.006251 40,0.04230496,0.00019915,0.00120478,0.00091243,0.00028704,0.00055821,0 .00011101,0.00006327,-0.00009253,-0.00020979,0.00008348,-0.00004579,0. 00002086,-0.00009159,-0.00003148,0.00003611,0.00005669,0.00006979,0.00 013218,-0.00008251,-0.00015085,-0.00045896,-0.00001872,-0.00033851,-0. 00005626,0.00038552,-0.00024798,-0.00021886,0.00013903,0.00010533,-0.0 0003849,0.00014118,0.00017124,-0.00009622,-0.00010037,-0.00016826,-0.0 0001810,-0.00066656,0.00000851,-0.00098625,0.00077621,0.00088433,0.002 17502,-0.00001343,-0.00067533,-0.00146793,-0.00034040,0.00073641,-0.00 064899,0.00051251,-0.00027334,-0.00014346,-0.00004167,0.00014523,-0.00 004332,-0.00029101,0.00017588,-0.00022787,0.00047841,-0.00009262,0.000 21078,-0.01689218,-0.03671787,-0.01216395,0.01944971,0.04696683,0.0021 1341,0.00492477,0.00059508,-0.00206214,-0.00312791,-0.01633738,-0.0008 9992,-0.00187490,0.00270731,0.00034619,-0.00005294,-0.00016740,-0.0000 1214,-0.00001530,0.00014187,-0.00002808,0.00002933,-0.00002700,-0.0000 4004,-0.00001859,-0.00002796,0.00001953,0.00001903,-0.00000180,0.00047 319,-0.00026394,-0.00038551,-0.00023159,-0.00014544,0.00004777,-0.0005 6079,0.00021551,-0.00018578,-0.00017394,-0.00020265,0.00008496,-0.0000 8772,-0.00008011,0.00013891,0.00005822,-0.00001966,0.00002013,0.000870 12,0.00006564,-0.00002613,-0.00066622,-0.00112727,0.00243667,-0.000471 25,0.00064788,-0.00002768,0.00034038,-0.00071347,-0.00010333,-0.000204 04,0.00021883,-0.00022859,0.00005631,-0.00011168,0.00006094,0.00002898 ,-0.00016447,0.00008575,-0.00043702,0.00017721,-0.00006808,-0.00597553 ,0.03392777,-0.48253488,0.00774864,-0.03181937,0.49390377,-0.28918285, -0.02835091,-0.08022028,-0.00067092,-0.00072944,-0.00038312,0.00098873 ,-0.00006149,0.00015322,-0.00009556,-0.00027275,0.00013489,0.00011270, 0.00000873,-0.00009025,-0.00002758,0.00002308,0.00000819,-0.00001780,- 0.00000937,-0.00001593,-0.00006283,0.00000901,-0.00006306,0.00000046,0 .00000402,0.00005561,0.00022257,0.00002374,-0.00020714,0.00003758,0.00 009729,0.00016494,-0.00002372,-0.00000869,-0.00004232,0.00009512,0.000 12124,-0.00007959,0.00000153,-0.00004854,-0.00007396,-0.00003498,0.000 04111,-0.00008253,-0.00029524,0.00047373,-0.00021085,0.00009821,-0.000 13890,-0.00011403,-0.00003380,0.00008663,-0.00001733,-0.00077858,0.000 91764,0.00035663,0.00013434,0.00001265,0.00035250,-0.00031876,0.000561 17,0.00146691,0.00006724,-0.00008318,-0.00003142,0.00091434,0.00037621 ,0.00051372,0.00024085,0.00011854,0.00001846,0.31404550,-0.02796428,-0 .05213969,-0.00998888,-0.00051911,-0.00130067,0.00033921,0.00019461,-0 .00023575,0.00025985,0.00032337,0.00015590,-0.00012930,-0.00019222,0.0 0008331,0.00019578,-0.00001346,0.00001357,-0.00002043,0.00005371,0.000 00114,0.00002579,0.00008643,-0.00002882,0.00006951,-0.00001123,0.00011 129,-0.00013199,-0.00022690,-0.00011467,0.00027677,-0.00027986,0.00006 284,0.00017170,0.00002098,0.00002113,-0.00018828,0.00030810,0.00012954 ,-0.00024381,0.00001977,0.00000483,-0.00006281,0.00007407,0.00019770,- 0.00000185,-0.00056065,-0.00019769,-0.00016390,0.00013569,0.00000932,0 .00015036,-0.00002113,-0.00002492,-0.00011201,0.00001788,0.00026472,-0 .00095684,0.00000817,-0.00009989,0.00030749,0.00095284,-0.00056731,-0. 00035193,-0.00008390,-0.00001248,0.00020957,0.00071156,0.00028384,0.00 029104,-0.00006545,-0.00007424,-0.00019066,0.02979539,0.05185277,-0.07 766804,-0.00896278,-0.07387464,-0.03504520,-0.00398048,-0.01202483,0.0 0271269,0.00040169,-0.00619144,0.00063263,-0.00043978,-0.00032000,-0.0 0010977,0.00017888,0.00017904,-0.00009741,0.00004222,-0.00001074,0.000 03213,-0.00002271,0.00000042,0.00003866,-0.00004356,0.00008357,-0.0000 3607,0.00012146,0.00001971,-0.00017595,0.00000749,0.00029502,0.0004595 3,0.00058786,-0.00022690,-0.00009875,-0.00013740,0.00015571,-0.0000728 9,-0.00016691,0.00032512,-0.00002500,-0.00008689,0.00000737,-0.0019570 7,-0.00002870,-0.00118119,-0.00069067,0.00029448,0.00114424,0.00009673 ,0.00019437,0.00019868,0.00008347,-0.00003492,-0.00007365,0.00015022,- 0.00016973,-0.00037980,0.00014222,0.00011416,0.00038094,0.00088075,-0. 00079656,-0.00008175,0.00007937,0.00007571,-0.00013821,0.00067938,-0.0 0088518,0.00254016,0.00005786,-0.00030062,0.00049397,0.08597977,0.0115 7734,0.08115556,-0.08349692,-0.08177729,0.03497605,-0.00139530,0.00166 982,-0.00029267,0.00005552,0.00019205,0.00034079,0.00007609,0.00019533 ,-0.00016543,-0.00006730,-0.00006819,0.00004512,0.00000933,-0.00000895 ,-0.00000475,-0.00003151,-0.00000643,-0.00002344,0.00001630,-0.0000029 6,0.00000674,-0.00002770,-0.00015255,0.00006317,-0.00002054,0.00009960 ,0.00009280,-0.00055774,-0.00013063,-0.00089494,-0.00003698,0.00000384 ,0.00001267,-0.00093450,-0.00047139,-0.00065653,0.00001390,0.00000451, 0.00014829,0.00008028,-0.00009838,0.00010844,0.00007733,-0.00056433,0. 00021625,0.00000238,0.00017252,-0.00010064,0.00007817,0.00033461,0.000 29261,-0.00007539,0.00010955,0.00014109,-0.00000196,0.00008250,0.00001 929,-0.00016798,-0.00014721,-0.00004532,0.00013426,0.00004807,-0.00020 606,0.00048343,0.00017811,0.00020327,0.00070302,-0.00019105,-0.0001177 1,-0.00935741,-0.02750530,0.01246578,0.08681623,-0.08185024,-0.2453977 6,0.08363492,0.00105778,-0.00058706,-0.00150245,-0.00064147,-0.0004260 1,0.00056464,-0.00005361,-0.00024078,0.00035505,0.00003933,0.00012244, -0.00004788,0.00000916,-0.00000013,0.00000164,0.00009339,0.00000524,0. 00005741,-0.00000647,0.00000023,-0.00001040,-0.00000149,0.00028752,-0. 00013561,0.00002850,-0.00014841,-0.00010998,-0.00096438,-0.00024565,0. 00019642,0.00005058,0.00003646,-0.00040731,0.00003138,0.00048893,-0.00 101663,0.00002410,-0.00000639,-0.00014727,0.00022363,0.00006728,0.0000 3392,0.00030908,-0.00022553,-0.00033613,0.00003044,0.00024109,0.000125 84,0.00013860,0.00052269,-0.00026876,-0.00014416,0.00013677,0.00008236 ,-0.00001383,0.00001725,0.00002944,-0.00002993,-0.00007586,0.00006078, 0.00006398,0.00001530,-0.00005485,0.00027133,0.00108251,0.00062587,-0. 00024666,0.00033890,-0.00012724,-0.00038392,-0.00215468,-0.00000979,0. 09219799,0.26573220,0.03422942,0.08123176,-0.08647579,0.01272338,0.028 10773,-0.00440960,0.00040394,0.00053554,0.00068621,-0.00011716,-0.0000 3940,-0.00003654,0.00001241,0.00001276,0.00002462,-0.00001378,-0.00001 583,-0.00000760,-0.00005971,-0.00000808,-0.00001372,0.00001472,-0.0000 0506,0.00002038,0.00016782,-0.00017614,-0.00005045,-0.00009290,0.00006 739,0.00002695,-0.00021498,-0.00010603,-0.00060088,-0.00004514,-0.0001 6378,0.00032999,-0.00101576,-0.00066383,0.00030790,-0.00006868,-0.0000 8347,-0.00003243,0.00015864,-0.00012424,0.00014259,0.00013809,0.000829 49,0.00104414,-0.00033718,-0.00010946,0.00034187,0.00019281,-0.0008669 2,-0.00030400,0.00008783,-0.00014808,-0.00004589,0.00004520,-0.0000274 6,0.00002132,0.00010277,0.00002728,-0.00000951,-0.00023750,0.00001133, 0.00001678,-0.00001133,0.00079466,-0.00878498,0.00095237,0.00199262,-0 .00099487,-0.00260933,-0.01013224,0.00377301,-0.03826295,-0.09068753,0 .09045867,-0.12781291,0.11099831,0.05334338,0.00068325,-0.00198090,-0. 00053118,0.00000061,-0.00052364,-0.00006246,-0.00078662,0.00033392,-0. 00114740,-0.00011596,-0.00013666,-0.00010571,0.00004552,-0.00002335,0. 00001186,-0.00000210,0.00000942,-0.00000758,0.00001470,0.00000865,0.00 003402,-0.00005190,-0.00002714,0.00004780,-0.00100895,0.00026657,-0.00 079628,-0.00011941,-0.00000515,-0.00000293,-0.00001693,0.00000360,-0.0 0000943,0.00005915,-0.00006500,0.00001923,0.00001358,0.00003096,0.0000 6772,0.00006546,0.00009495,0.00021153,0.00023756,-0.00028204,-0.000461 94,0.00021188,0.00006697,-0.00016961,-0.00002917,0.00021851,-0.0000435 3,-0.00001455,0.00028294,-0.00029205,0.00008071,-0.00000615,0.00026998 ,0.00028110,-0.00023655,0.00033739,0.00000002,-0.00002483,0.00002640,- 0.00002683,-0.00007699,0.00006804,0.00001384,-0.00020940,-0.00010530,- 0.01605912,0.02474091,0.01148562,0.00762498,-0.01023312,-0.00614300,0. 13671209,0.11035525,-0.20531462,-0.07444639,-0.00127559,-0.00119514,0. 00003976,0.00078171,-0.00027201,-0.00042281,0.00129528,0.00038910,-0.0 0019717,-0.00033629,0.00004622,0.00042458,-0.00002001,0.00000923,-0.00 003578,0.00003534,0.00001389,0.00000070,0.00013791,-0.00004017,0.00015 549,0.00024087,-0.00019967,0.00017448,-0.00027368,-0.00005831,0.000881 89,-0.00026400,0.00002726,-0.00014949,-0.00006335,-0.00001649,-0.00006 221,0.00011590,-0.00014961,-0.00000231,0.00003927,0.00009446,0.0001699 4,-0.00017188,0.00004198,0.00001464,-0.00047577,0.00063997,-0.00024768 ,0.00029604,0.00016501,-0.00013735,-0.00001195,0.00035755,0.00019987,- 0.00019131,0.00011757,0.00000564,0.00005335,-0.00001465,0.00004111,-0. 00007605,-0.00005783,0.00007499,0.00005368,0.00002362,-0.00004692,-0.0 0025245,0.00122763,0.00026132,-0.00002067,0.00013801,-0.00017034,-0.00 258297,0.00375888,0.00247034,0.01583615,-0.01958657,-0.01025301,-0.123 22477,0.21985467,0.05196623,-0.07199459,-0.08339384,0.01984535,-0.0280 5192,-0.01262805,0.00086353,-0.00045974,0.00095030,-0.00055270,-0.0003 2155,-0.00035406,-0.00021321,0.00036256,0.00020045,-0.00002056,-0.0000 1357,-0.00004038,0.00017118,0.00000584,0.00010245,0.00013127,-0.000061 70,0.00014209,-0.00003856,0.00045009,-0.00029216,-0.00087900,0.0000760 5,0.00027040,-0.00018248,0.00004529,-0.00007882,-0.00006943,-0.0000580 3,0.00001534,-0.00000656,-0.00008336,0.00002341,0.00007072,0.00019188, 0.00004727,0.00011019,0.00015657,0.00023432,-0.00148385,0.00215994,-0. 00653589,0.00125067,-0.00157324,-0.00120141,-0.00020937,0.00002813,0.0 0018869,-0.00071051,0.00012974,-0.00020789,0.00014897,-0.00001820,0.00 017951,0.00019141,-0.00002431,0.00032420,0.00010632,0.00003437,0.00001 422,-0.00088245,-0.00001862,0.00256077,-0.00023698,-0.00011239,0.00039 926,-0.00496370,0.00880054,0.00375063,-0.00836190,0.00909351,0.0045718 1,-0.05604458,0.08125671,0.09075738\\0.00000673,0.00000983,0.00000378, 0.00001328,-0.00001057,-0.00000944,-0.00002306,-0.00000878,0.00000996, -0.00001179,-0.00001366,-0.00001365,-0.00000038,-0.00000857,0.00000065 ,-0.00000826,-0.00000465,-0.00000258,-0.00000660,-0.00001340,0.0000094 9,-0.00000985,-0.00001332,-0.00001224,0.00000715,0.00000219,-0.0000101 2,-0.00000037,-0.00000002,0.00000950,0.00000862,-0.00000244,0.00000749 ,-0.00000132,-0.00001579,0.00001270,0.00000191,-0.00000114,0.00002476, 0.00000315,-0.00000483,0.00001198,0.00000069,-0.00000599,-0.00001010,0 .00001485,0.00002463,0.00001034,-0.00000478,-0.00000251,-0.00000370,0. 00000114,-0.00001085,0.00001588,-0.00001073,-0.00000583,-0.00001869,0. 00000369,0.00000257,0.00000034,0.00001079,0.00000817,0.00000845,-0.000 00099,0.00002054,-0.00001024,0.00000635,0.00001252,-0.00001803,-0.0000 1261,-0.00000747,0.00000054,0.00000816,0.00001618,-0.00000197,0.000005 66,0.00000880,0.00000137,-0.00000143,0.00002436,-0.00001649\\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 15 minutes 48.9 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:58:27 2019.