Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385193/Gau-16412.inp" -scrdir="/scratch/webmo-13362/385193/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16413. 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 (3R,4S)-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 H 3 B10 2 A9 1 D8 0 C 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 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 H 16 B18 2 A17 1 D16 0 O 2 B19 1 A18 3 D17 0 H 20 B20 2 A19 1 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.55124 B2 1.56126 B3 1.54837 B4 1.53684 B5 1.11496 B6 1.1144 B7 1.11295 B8 1.11562 B9 1.11309 B10 1.11661 B11 1.54243 B12 1.11224 B13 1.11339 B14 1.11381 B15 1.5435 B16 1.11296 B17 1.1139 B18 1.11205 B19 1.41219 B20 0.94187 B21 1.53662 B22 1.11394 B23 1.11297 B24 1.11503 B25 1.11569 B26 1.11307 A1 110.97152 A2 113.13824 A3 114.15232 A4 110.81365 A5 111.16953 A6 112.46801 A7 109.70892 A8 110.71629 A9 106.62978 A10 113.02209 A11 112.22911 A12 112.31938 A13 111.24893 A14 109.3282 A15 112.16236 A16 111.12303 A17 112.30643 A18 108.35894 A19 107.66809 A20 115.81924 A21 111.60653 A22 112.429 A23 110.68047 A24 109.084 A25 110.13996 D1 -72.44777 D2 161.33096 D3 -175.41849 D4 -56.03798 D5 65.26579 D6 -75.5741 D7 41.22197 D8 45.88037 D9 162.86182 D10 177.54161 D11 -64.63798 D12 57.27603 D13 124.2796 D14 172.49574 D15 -65.71681 D16 55.00994 D17 -119.00382 D18 171.18702 D19 173.28453 D20 -54.94504 D21 66.98482 D22 -174.27002 D23 -63.76566 D24 52.43569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5512 estimate D2E/DX2 ! ! R2 R(1,22) 1.5366 estimate D2E/DX2 ! ! R3 R(1,26) 1.1157 estimate D2E/DX2 ! ! R4 R(1,27) 1.1131 estimate D2E/DX2 ! ! R5 R(2,3) 1.5613 estimate D2E/DX2 ! ! R6 R(2,16) 1.5435 estimate D2E/DX2 ! ! R7 R(2,20) 1.4122 estimate D2E/DX2 ! ! R8 R(3,4) 1.5484 estimate D2E/DX2 ! ! R9 R(3,11) 1.1166 estimate D2E/DX2 ! ! R10 R(3,12) 1.5424 estimate D2E/DX2 ! ! R11 R(4,5) 1.5368 estimate D2E/DX2 ! ! R12 R(4,9) 1.1156 estimate D2E/DX2 ! ! R13 R(4,10) 1.1131 estimate D2E/DX2 ! ! R14 R(5,6) 1.115 estimate D2E/DX2 ! ! R15 R(5,7) 1.1144 estimate D2E/DX2 ! ! R16 R(5,8) 1.113 estimate D2E/DX2 ! ! R17 R(12,13) 1.1122 estimate D2E/DX2 ! ! R18 R(12,14) 1.1134 estimate D2E/DX2 ! ! R19 R(12,15) 1.1138 estimate D2E/DX2 ! ! R20 R(16,17) 1.113 estimate D2E/DX2 ! ! R21 R(16,18) 1.1139 estimate D2E/DX2 ! ! R22 R(16,19) 1.1121 estimate D2E/DX2 ! ! R23 R(20,21) 0.9419 estimate D2E/DX2 ! ! R24 R(22,23) 1.1139 estimate D2E/DX2 ! ! R25 R(22,24) 1.113 estimate D2E/DX2 ! ! R26 R(22,25) 1.115 estimate D2E/DX2 ! ! A1 A(2,1,22) 115.8192 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.084 estimate D2E/DX2 ! ! A3 A(2,1,27) 110.14 estimate D2E/DX2 ! ! A4 A(22,1,26) 108.681 estimate D2E/DX2 ! ! A5 A(22,1,27) 106.4633 estimate D2E/DX2 ! ! A6 A(26,1,27) 106.2108 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9715 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.3282 estimate D2E/DX2 ! ! A9 A(1,2,20) 108.3589 estimate D2E/DX2 ! ! A10 A(3,2,16) 112.1988 estimate D2E/DX2 ! ! A11 A(3,2,20) 108.4802 estimate D2E/DX2 ! ! A12 A(16,2,20) 107.3614 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.1382 estimate D2E/DX2 ! ! A14 A(2,3,11) 106.6298 estimate D2E/DX2 ! ! A15 A(2,3,12) 113.0221 estimate D2E/DX2 ! ! A16 A(4,3,11) 107.7968 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.1474 estimate D2E/DX2 ! ! A18 A(11,3,12) 106.7489 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.1523 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.7089 estimate D2E/DX2 ! ! A21 A(3,4,10) 110.7163 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.3328 estimate D2E/DX2 ! ! A23 A(5,4,10) 106.4632 estimate D2E/DX2 ! ! A24 A(9,4,10) 106.1212 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.8137 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.1695 estimate D2E/DX2 ! ! A27 A(4,5,8) 112.468 estimate D2E/DX2 ! ! A28 A(6,5,7) 107.417 estimate D2E/DX2 ! ! A29 A(6,5,8) 106.6864 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.0425 estimate D2E/DX2 ! ! A31 A(3,12,13) 112.2291 estimate D2E/DX2 ! ! A32 A(3,12,14) 112.3194 estimate D2E/DX2 ! ! A33 A(3,12,15) 111.2489 estimate D2E/DX2 ! ! A34 A(13,12,14) 104.8316 estimate D2E/DX2 ! ! A35 A(13,12,15) 107.3209 estimate D2E/DX2 ! ! A36 A(14,12,15) 108.5515 estimate D2E/DX2 ! ! A37 A(2,16,17) 112.1624 estimate D2E/DX2 ! ! A38 A(2,16,18) 111.123 estimate D2E/DX2 ! ! A39 A(2,16,19) 112.3064 estimate D2E/DX2 ! ! A40 A(17,16,18) 108.6102 estimate D2E/DX2 ! ! A41 A(17,16,19) 104.6114 estimate D2E/DX2 ! ! A42 A(18,16,19) 107.7079 estimate D2E/DX2 ! ! A43 A(2,20,21) 107.6681 estimate D2E/DX2 ! ! A44 A(1,22,23) 111.6065 estimate D2E/DX2 ! ! A45 A(1,22,24) 112.429 estimate D2E/DX2 ! ! A46 A(1,22,25) 110.6805 estimate D2E/DX2 ! ! A47 A(23,22,24) 108.3021 estimate D2E/DX2 ! ! A48 A(23,22,25) 107.2155 estimate D2E/DX2 ! ! A49 A(24,22,25) 106.3288 estimate D2E/DX2 ! ! D1 D(22,1,2,3) 173.2845 estimate D2E/DX2 ! ! D2 D(22,1,2,16) -62.4359 estimate D2E/DX2 ! ! D3 D(22,1,2,20) 54.2807 estimate D2E/DX2 ! ! D4 D(26,1,2,3) -63.7657 estimate D2E/DX2 ! ! D5 D(26,1,2,16) 60.5139 estimate D2E/DX2 ! ! D6 D(26,1,2,20) 177.2305 estimate D2E/DX2 ! ! D7 D(27,1,2,3) 52.4357 estimate D2E/DX2 ! ! D8 D(27,1,2,16) 176.7153 estimate D2E/DX2 ! ! D9 D(27,1,2,20) -66.5681 estimate D2E/DX2 ! ! D10 D(2,1,22,23) -54.945 estimate D2E/DX2 ! ! D11 D(2,1,22,24) 66.9848 estimate D2E/DX2 ! ! D12 D(2,1,22,25) -174.27 estimate D2E/DX2 ! ! D13 D(26,1,22,23) -178.1066 estimate D2E/DX2 ! ! D14 D(26,1,22,24) -56.1768 estimate D2E/DX2 ! ! D15 D(26,1,22,25) 62.5684 estimate D2E/DX2 ! ! D16 D(27,1,22,23) 67.8634 estimate D2E/DX2 ! ! D17 D(27,1,22,24) -170.2068 estimate D2E/DX2 ! ! D18 D(27,1,22,25) -51.4616 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -72.4478 estimate D2E/DX2 ! ! D20 D(1,2,3,11) 45.8804 estimate D2E/DX2 ! ! D21 D(1,2,3,12) 162.8618 estimate D2E/DX2 ! ! D22 D(16,2,3,4) 164.9199 estimate D2E/DX2 ! ! D23 D(16,2,3,11) -76.7519 estimate D2E/DX2 ! ! D24 D(16,2,3,12) 40.2295 estimate D2E/DX2 ! ! D25 D(20,2,3,4) 46.4831 estimate D2E/DX2 ! ! D26 D(20,2,3,11) 164.8112 estimate D2E/DX2 ! ! D27 D(20,2,3,12) -78.2073 estimate D2E/DX2 ! ! D28 D(1,2,16,17) 172.4957 estimate D2E/DX2 ! ! D29 D(1,2,16,18) -65.7168 estimate D2E/DX2 ! ! D30 D(1,2,16,19) 55.0099 estimate D2E/DX2 ! ! D31 D(3,2,16,17) -63.9468 estimate D2E/DX2 ! ! D32 D(3,2,16,18) 57.8407 estimate D2E/DX2 ! ! D33 D(3,2,16,19) 178.5674 estimate D2E/DX2 ! ! D34 D(20,2,16,17) 55.1492 estimate D2E/DX2 ! ! D35 D(20,2,16,18) 176.9366 estimate D2E/DX2 ! ! D36 D(20,2,16,19) -62.3366 estimate D2E/DX2 ! ! D37 D(1,2,20,21) 171.187 estimate D2E/DX2 ! ! D38 D(3,2,20,21) 50.6223 estimate D2E/DX2 ! ! D39 D(16,2,20,21) -70.8353 estimate D2E/DX2 ! ! D40 D(2,3,4,5) 161.331 estimate D2E/DX2 ! ! D41 D(2,3,4,9) -75.5741 estimate D2E/DX2 ! ! D42 D(2,3,4,10) 41.222 estimate D2E/DX2 ! ! D43 D(11,3,4,5) 43.6831 estimate D2E/DX2 ! ! D44 D(11,3,4,9) 166.7781 estimate D2E/DX2 ! ! D45 D(11,3,4,10) -76.4258 estimate D2E/DX2 ! ! D46 D(12,3,4,5) -71.9012 estimate D2E/DX2 ! ! D47 D(12,3,4,9) 51.1937 estimate D2E/DX2 ! ! D48 D(12,3,4,10) 167.9898 estimate D2E/DX2 ! ! D49 D(2,3,12,13) 177.5416 estimate D2E/DX2 ! ! D50 D(2,3,12,14) -64.638 estimate D2E/DX2 ! ! D51 D(2,3,12,15) 57.276 estimate D2E/DX2 ! ! D52 D(4,3,12,13) 50.7076 estimate D2E/DX2 ! ! D53 D(4,3,12,14) 168.5281 estimate D2E/DX2 ! ! D54 D(4,3,12,15) -69.5579 estimate D2E/DX2 ! ! D55 D(11,3,12,13) -65.5472 estimate D2E/DX2 ! ! D56 D(11,3,12,14) 52.2732 estimate D2E/DX2 ! ! D57 D(11,3,12,15) 174.1872 estimate D2E/DX2 ! ! D58 D(3,4,5,6) -175.4185 estimate D2E/DX2 ! ! D59 D(3,4,5,7) -56.038 estimate D2E/DX2 ! ! D60 D(3,4,5,8) 65.2658 estimate D2E/DX2 ! ! D61 D(9,4,5,6) 61.2828 estimate D2E/DX2 ! ! D62 D(9,4,5,7) -179.3367 estimate D2E/DX2 ! ! D63 D(9,4,5,8) -58.0329 estimate D2E/DX2 ! ! D64 D(10,4,5,6) -52.9548 estimate D2E/DX2 ! ! D65 D(10,4,5,7) 66.4257 estimate D2E/DX2 ! ! D66 D(10,4,5,8) -172.2705 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 1.551236 3 6 0 1.457835 0.000000 2.110016 4 6 0 2.179644 -1.357527 1.926832 5 6 0 3.710341 -1.275732 2.037048 6 1 0 4.176868 -2.263847 1.815421 7 1 0 4.127309 -0.539754 1.311543 8 1 0 4.048396 -0.984203 3.056557 9 1 0 1.794373 -2.092165 2.672810 10 1 0 1.958130 -1.789227 0.925070 11 1 0 2.022804 0.768076 1.528898 12 6 0 1.535586 0.418317 3.592596 13 1 0 2.573712 0.371689 3.989066 14 1 0 1.216905 1.473219 3.751563 15 1 0 0.906494 -0.242079 4.231882 16 6 0 -0.820349 1.203507 2.062101 17 1 0 -0.964221 1.175575 3.165368 18 1 0 -0.330748 2.166817 1.791738 19 1 0 -1.851130 1.219238 1.645088 20 8 0 -0.649876 -1.172222 1.996033 21 1 0 -0.525734 -1.231877 2.927778 22 6 0 -1.373729 -0.161752 -0.669247 23 1 0 -1.898593 -1.077210 -0.312431 24 1 0 -2.038064 0.713453 -0.492120 25 1 0 -1.264618 -0.253776 -1.775102 26 1 0 0.466078 0.945764 -0.364779 27 1 0 0.637090 -0.828345 -0.383245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551236 0.000000 3 C 2.564654 1.561255 0.000000 4 C 3.210359 2.595149 1.548368 0.000000 5 C 4.420825 3.953497 2.589710 1.536838 0.000000 6 H 5.085959 4.758259 3.550342 2.196072 1.114960 7 H 4.364190 4.169348 2.838130 2.200166 1.114399 8 H 5.167272 4.429916 2.928412 2.215374 1.112954 9 H 3.839381 2.975711 2.192521 1.115621 2.177542 10 H 2.809156 2.725379 2.203571 1.113086 2.137854 11 H 2.649379 2.163834 1.116615 2.168211 2.698732 12 C 3.929346 2.588467 1.542426 2.518571 3.165295 13 H 4.761806 3.564430 2.216791 2.719979 2.795764 14 H 4.210161 2.914218 2.218805 3.502803 4.088217 15 H 4.334647 2.840105 2.205651 2.859788 3.707734 16 C 2.524612 1.543498 2.576985 3.946790 5.164727 17 H 3.511588 2.217457 2.891729 4.223086 5.397549 18 H 2.831045 2.205069 2.827619 4.329124 5.314295 19 H 2.760351 2.218565 3.556958 4.792310 6.108066 20 O 2.404286 1.412192 2.414445 2.836425 4.361638 21 H 3.219596 1.920620 2.474026 2.887343 4.328933 22 C 1.536615 2.616074 3.970922 4.560259 5.866238 23 H 2.205142 2.870242 4.277176 4.660997 6.084374 24 H 2.214702 2.972882 4.416043 5.284822 6.587694 25 H 2.194230 3.567658 4.750820 5.175473 6.350362 26 H 1.115688 2.186964 2.828897 3.673273 4.607501 27 H 1.113065 2.198694 2.752476 2.827713 3.937366 6 7 8 9 10 6 H 0.000000 7 H 1.796900 0.000000 8 H 1.787292 1.802453 0.000000 9 H 2.537887 3.115384 2.540760 0.000000 10 H 2.437373 2.532960 3.092008 1.781343 0.000000 11 H 3.730234 2.487288 3.083382 3.088963 2.628420 12 C 4.162779 3.583034 2.927220 2.686168 3.488193 13 H 3.773711 3.226999 2.209685 2.900082 3.799549 14 H 5.145453 4.298396 3.813042 3.769501 4.379729 15 H 4.541165 4.357825 3.435649 2.577179 3.799291 16 C 6.087329 5.299209 5.429520 4.251022 4.239014 17 H 6.331096 5.683546 5.459194 4.304715 4.727485 18 H 6.320597 5.237402 5.541263 4.840594 4.651920 19 H 6.964026 6.240756 6.453820 5.031033 4.907112 20 O 4.951941 4.867241 4.820147 2.697902 2.886061 21 H 4.941333 4.974139 4.582641 2.487570 3.238990 22 C 6.434400 5.858995 6.630043 4.993266 4.036310 23 H 6.545768 6.263995 6.835598 4.855903 4.112503 24 H 7.267355 6.544888 7.247078 5.707526 4.923556 25 H 6.822170 6.219488 7.218488 5.702720 4.476007 26 H 5.368877 4.292019 5.316325 4.496701 3.371958 27 H 4.407361 3.890658 4.847013 3.503715 2.092876 11 12 13 14 15 11 H 0.000000 12 C 2.149084 0.000000 13 H 2.552068 1.112236 0.000000 14 H 2.467172 1.113393 1.763718 0.000000 15 H 3.093975 1.113807 1.793122 1.808123 0.000000 16 C 2.925308 2.917082 3.990585 2.660344 3.127244 17 H 3.430219 2.646695 3.720441 2.278053 2.578133 18 H 2.750413 3.127865 4.060373 2.591761 3.645250 19 H 3.901847 3.987995 5.078563 3.730225 4.053572 20 O 3.335595 3.139279 4.092354 3.683085 2.878624 21 H 3.528700 2.722896 3.647510 3.321589 2.175240 22 C 4.151248 5.192677 6.129171 5.378483 5.406194 23 H 4.708814 5.411046 6.372103 5.720757 5.405251 24 H 4.536315 5.435345 6.439434 5.401936 5.647978 25 H 4.771555 6.091389 6.953389 6.299563 6.387309 26 H 2.457841 4.133142 4.871104 4.217371 4.768042 27 H 2.850448 4.262484 4.930283 4.767600 4.660009 16 17 18 19 20 16 C 0.000000 17 H 1.112958 0.000000 18 H 1.113899 1.808510 0.000000 19 H 1.112051 1.760615 1.797490 0.000000 20 O 2.382754 2.641648 3.360470 2.699121 0.000000 21 H 2.601401 2.458565 3.588833 3.067561 0.941869 22 C 3.103293 4.081717 3.544924 2.737004 2.940873 23 H 3.464489 4.247726 4.172454 3.017914 2.626276 24 H 2.871764 3.839780 3.200500 2.204182 3.416686 25 H 4.128580 5.151846 4.410638 3.769809 3.929747 26 H 2.758817 3.815822 2.603165 3.079578 3.362239 27 H 3.497466 4.378646 3.825997 3.807619 2.726810 21 22 23 24 25 21 H 0.000000 22 C 3.847447 0.000000 23 H 3.522444 1.113941 0.000000 24 H 4.215109 1.112969 1.805053 0.000000 25 H 4.860011 1.115028 1.794262 1.783198 0.000000 26 H 4.070225 2.168912 3.112367 2.518117 2.534406 27 H 3.532402 2.137647 2.548850 3.089570 2.425673 26 27 26 H 0.000000 27 H 1.782427 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 -1.404132 -0.958196 -0.557344 2 6 0 -0.672216 0.275403 0.033305 3 6 0 0.840623 0.265122 -0.352354 4 6 0 1.654637 -0.811494 0.406409 5 6 0 3.001277 -1.158684 -0.247725 6 1 0 3.501685 -1.994186 0.295105 7 1 0 2.863402 -1.483001 -1.304936 8 1 0 3.711435 -0.301781 -0.239856 9 1 0 1.829054 -0.480085 1.457292 10 1 0 1.081826 -1.763510 0.473599 11 1 0 0.891026 0.026160 -1.441934 12 6 0 1.519888 1.637377 -0.166366 13 1 0 2.606188 1.604669 -0.402906 14 1 0 1.102732 2.411668 -0.849081 15 1 0 1.419621 1.998582 0.882464 16 6 0 -1.384071 1.563253 -0.432624 17 1 0 -0.980999 2.470956 0.069656 18 1 0 -1.292174 1.696430 -1.534709 19 1 0 -2.467353 1.561270 -0.181321 20 8 0 -0.775758 0.222304 1.440695 21 1 0 -0.217372 0.893529 1.793935 22 6 0 -2.863429 -1.146094 -0.114249 23 1 0 -2.954689 -1.174642 0.995580 24 1 0 -3.530881 -0.342997 -0.499273 25 1 0 -3.272594 -2.107384 -0.503855 26 1 0 -1.373295 -0.901889 -1.671184 27 1 0 -0.867010 -1.892342 -0.278444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2807758 1.0257770 0.8557721 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 511.0456912453 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 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) = -390.909097868 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -- -19.13215 -10.23670 -10.18841 -10.18302 -10.18066 Alpha occ. eigenvalues -- -10.17991 -10.17775 -10.17309 -10.17072 -1.02359 Alpha occ. eigenvalues -- -0.80583 -0.76596 -0.72496 -0.69658 -0.65639 Alpha occ. eigenvalues -- -0.61355 -0.57254 -0.55613 -0.48829 -0.45989 Alpha occ. eigenvalues -- -0.45610 -0.42678 -0.42109 -0.40950 -0.40135 Alpha occ. eigenvalues -- -0.38906 -0.38168 -0.36937 -0.35726 -0.34999 Alpha occ. eigenvalues -- -0.34403 -0.33555 -0.33091 -0.32002 -0.31345 Alpha occ. eigenvalues -- -0.29253 -0.25494 Alpha virt. eigenvalues -- 0.06110 0.09693 0.10588 0.11598 0.11889 Alpha virt. eigenvalues -- 0.13466 0.14403 0.15387 0.16166 0.16428 Alpha virt. eigenvalues -- 0.17108 0.17746 0.18389 0.18647 0.19755 Alpha virt. eigenvalues -- 0.20787 0.21900 0.22580 0.23260 0.24672 Alpha virt. eigenvalues -- 0.25728 0.26746 0.27390 0.29092 0.30106 Alpha virt. eigenvalues -- 0.31331 0.49327 0.51747 0.52122 0.53623 Alpha virt. eigenvalues -- 0.54801 0.56672 0.57533 0.58612 0.60637 Alpha virt. eigenvalues -- 0.61035 0.61737 0.65693 0.66480 0.67483 Alpha virt. eigenvalues -- 0.69340 0.71554 0.76643 0.79420 0.80016 Alpha virt. eigenvalues -- 0.80998 0.82352 0.84068 0.85110 0.85828 Alpha virt. eigenvalues -- 0.86649 0.87817 0.88793 0.89713 0.90060 Alpha virt. eigenvalues -- 0.90447 0.91964 0.92921 0.94259 0.95447 Alpha virt. eigenvalues -- 0.96128 0.97516 0.98920 0.99782 1.00823 Alpha virt. eigenvalues -- 1.01798 1.02670 1.04881 1.08556 1.10935 Alpha virt. eigenvalues -- 1.14378 1.20332 1.26981 1.31829 1.34366 Alpha virt. eigenvalues -- 1.37269 1.40915 1.49298 1.51684 1.57818 Alpha virt. eigenvalues -- 1.58951 1.64987 1.70398 1.71621 1.73204 Alpha virt. eigenvalues -- 1.74505 1.76558 1.81071 1.85593 1.88070 Alpha virt. eigenvalues -- 1.90203 1.92623 1.93545 1.94923 1.96619 Alpha virt. eigenvalues -- 1.97239 1.98210 2.00017 2.04136 2.07259 Alpha virt. eigenvalues -- 2.07572 2.12814 2.16270 2.18725 2.22743 Alpha virt. eigenvalues -- 2.25499 2.27178 2.28107 2.29858 2.31987 Alpha virt. eigenvalues -- 2.33889 2.34235 2.37746 2.41283 2.46121 Alpha virt. eigenvalues -- 2.49573 2.51692 2.56381 2.61798 2.63908 Alpha virt. eigenvalues -- 2.71083 2.78115 2.82783 2.84050 2.98741 Alpha virt. eigenvalues -- 3.88167 4.12419 4.18145 4.24758 4.30492 Alpha virt. eigenvalues -- 4.42382 4.43751 4.54145 4.71240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066366 0.384162 -0.048576 -0.010774 0.000060 -0.000003 2 C 0.384162 4.611531 0.381251 -0.033534 0.003225 -0.000090 3 C -0.048576 0.381251 5.032097 0.375424 -0.037094 0.003745 4 C -0.010774 -0.033534 0.375424 5.015427 0.348731 -0.029009 5 C 0.000060 0.003225 -0.037094 0.348731 5.105585 0.370278 6 H -0.000003 -0.000090 0.003745 -0.029009 0.370278 0.581363 7 H 0.000042 -0.000066 -0.005612 -0.034559 0.372407 -0.030272 8 H -0.000007 0.000042 -0.003954 -0.032866 0.371041 -0.031251 9 H 0.000130 -0.006224 -0.035704 0.365869 -0.038707 -0.001588 10 H 0.000560 -0.003010 -0.038867 0.372670 -0.041210 -0.003927 11 H -0.003853 -0.038631 0.352337 -0.045438 -0.005283 0.000100 12 C 0.004588 -0.033233 0.350979 -0.055042 -0.005480 0.000063 13 H -0.000087 0.003704 -0.027166 -0.005273 0.001454 -0.000138 14 H 0.000017 -0.006239 -0.025323 0.004781 0.000026 0.000002 15 H 0.000147 -0.004705 -0.039564 -0.005701 0.000085 -0.000009 16 C -0.068963 0.373681 -0.066838 0.005336 -0.000058 0.000001 17 H 0.005134 -0.021750 -0.008967 -0.000058 -0.000002 0.000000 18 H -0.000534 -0.028352 0.001802 -0.000085 -0.000011 0.000000 19 H -0.008554 -0.021721 0.004764 -0.000097 0.000001 0.000000 20 O -0.054003 0.234655 -0.055789 0.002082 0.000552 0.000003 21 H 0.008354 -0.028332 -0.006176 -0.001420 -0.000137 0.000001 22 C 0.356796 -0.030572 0.004210 0.000112 0.000000 0.000000 23 H -0.033303 -0.007049 0.000219 0.000024 0.000000 0.000000 24 H -0.034034 -0.004477 -0.000002 -0.000005 0.000000 0.000000 25 H -0.027586 0.003763 -0.000063 -0.000002 0.000000 0.000000 26 H 0.362306 -0.031226 -0.003780 0.000437 -0.000010 0.000000 27 H 0.362571 -0.030841 -0.007168 0.001134 -0.000234 0.000014 7 8 9 10 11 12 1 C 0.000042 -0.000007 0.000130 0.000560 -0.003853 0.004588 2 C -0.000066 0.000042 -0.006224 -0.003010 -0.038631 -0.033233 3 C -0.005612 -0.003954 -0.035704 -0.038867 0.352337 0.350979 4 C -0.034559 -0.032866 0.365869 0.372670 -0.045438 -0.055042 5 C 0.372407 0.371041 -0.038707 -0.041210 -0.005283 -0.005480 6 H -0.030272 -0.031251 -0.001588 -0.003927 0.000100 0.000063 7 H 0.582632 -0.031475 0.004956 -0.003452 0.006258 -0.000053 8 H -0.031475 0.582731 -0.004705 0.004990 -0.000155 0.000938 9 H 0.004956 -0.004705 0.617231 -0.033790 0.006101 -0.009111 10 H -0.003452 0.004990 -0.033790 0.593566 -0.001191 0.005342 11 H 0.006258 -0.000155 0.006101 -0.001191 0.649525 -0.045516 12 C -0.000053 0.000938 -0.009111 0.005342 -0.045516 5.164559 13 H 0.000222 0.005042 -0.000109 0.000081 -0.002804 0.369643 14 H -0.000018 -0.000166 0.000074 -0.000165 -0.003793 0.367638 15 H 0.000029 0.000127 0.005339 -0.000009 0.006128 0.360135 16 C -0.000005 0.000000 0.000125 0.000117 0.000452 -0.011699 17 H 0.000000 0.000000 -0.000024 0.000003 0.000044 0.002835 18 H 0.000001 0.000000 -0.000006 -0.000003 0.001060 -0.001261 19 H 0.000000 0.000000 0.000001 -0.000004 -0.000150 0.000305 20 O -0.000004 -0.000006 0.006090 -0.000014 0.004089 -0.004175 21 H 0.000002 0.000000 0.001514 0.000175 0.000151 0.004540 22 C 0.000000 0.000000 -0.000006 -0.000264 0.000014 -0.000130 23 H 0.000000 0.000000 -0.000004 0.000004 -0.000004 -0.000002 24 H 0.000000 0.000000 0.000001 0.000003 -0.000002 0.000001 25 H 0.000000 0.000000 0.000000 0.000008 -0.000011 0.000001 26 H -0.000006 0.000001 -0.000001 0.000041 0.004267 -0.000037 27 H 0.000030 0.000002 0.000151 0.007839 0.000513 0.000044 13 14 15 16 17 18 1 C -0.000087 0.000017 0.000147 -0.068963 0.005134 -0.000534 2 C 0.003704 -0.006239 -0.004705 0.373681 -0.021750 -0.028352 3 C -0.027166 -0.025323 -0.039564 -0.066838 -0.008967 0.001802 4 C -0.005273 0.004781 -0.005701 0.005336 -0.000058 -0.000085 5 C 0.001454 0.000026 0.000085 -0.000058 -0.000002 -0.000011 6 H -0.000138 0.000002 -0.000009 0.000001 0.000000 0.000000 7 H 0.000222 -0.000018 0.000029 -0.000005 0.000000 0.000001 8 H 0.005042 -0.000166 0.000127 0.000000 0.000000 0.000000 9 H -0.000109 0.000074 0.005339 0.000125 -0.000024 -0.000006 10 H 0.000081 -0.000165 -0.000009 0.000117 0.000003 -0.000003 11 H -0.002804 -0.003793 0.006128 0.000452 0.000044 0.001060 12 C 0.369643 0.367638 0.360135 -0.011699 0.002835 -0.001261 13 H 0.568388 -0.032563 -0.030561 0.000375 0.000052 -0.000035 14 H -0.032563 0.571586 -0.029993 0.002466 0.000137 0.001412 15 H -0.030561 -0.029993 0.608698 -0.002199 0.001414 0.000163 16 C 0.000375 0.002466 -0.002199 5.238367 0.357320 0.341614 17 H 0.000052 0.000137 0.001414 0.357320 0.589755 -0.027089 18 H -0.000035 0.001412 0.000163 0.341614 -0.027089 0.602535 19 H -0.000005 0.000026 -0.000082 0.362428 -0.033612 -0.028116 20 O 0.000006 0.000146 0.002268 -0.058836 -0.001673 0.004194 21 H -0.000265 -0.000164 0.008165 -0.003801 0.004240 -0.000152 22 C 0.000001 -0.000001 0.000001 -0.008394 0.000099 0.000294 23 H 0.000000 0.000000 -0.000001 0.000090 -0.000034 0.000008 24 H 0.000000 0.000000 0.000000 0.001804 -0.000116 0.000038 25 H 0.000000 0.000000 0.000000 0.000130 0.000000 -0.000018 26 H -0.000001 -0.000023 0.000001 -0.003373 0.000006 0.001730 27 H -0.000003 -0.000001 0.000001 0.005961 -0.000168 -0.000108 19 20 21 22 23 24 1 C -0.008554 -0.054003 0.008354 0.356796 -0.033303 -0.034034 2 C -0.021721 0.234655 -0.028332 -0.030572 -0.007049 -0.004477 3 C 0.004764 -0.055789 -0.006176 0.004210 0.000219 -0.000002 4 C -0.000097 0.002082 -0.001420 0.000112 0.000024 -0.000005 5 C 0.000001 0.000552 -0.000137 0.000000 0.000000 0.000000 6 H 0.000000 0.000003 0.000001 0.000000 0.000000 0.000000 7 H 0.000000 -0.000004 0.000002 0.000000 0.000000 0.000000 8 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 0.006090 0.001514 -0.000006 -0.000004 0.000001 10 H -0.000004 -0.000014 0.000175 -0.000264 0.000004 0.000003 11 H -0.000150 0.004089 0.000151 0.000014 -0.000004 -0.000002 12 C 0.000305 -0.004175 0.004540 -0.000130 -0.000002 0.000001 13 H -0.000005 0.000006 -0.000265 0.000001 0.000000 0.000000 14 H 0.000026 0.000146 -0.000164 -0.000001 0.000000 0.000000 15 H -0.000082 0.002268 0.008165 0.000001 -0.000001 0.000000 16 C 0.362428 -0.058836 -0.003801 -0.008394 0.000090 0.001804 17 H -0.033612 -0.001673 0.004240 0.000099 -0.000034 -0.000116 18 H -0.028116 0.004194 -0.000152 0.000294 0.000008 0.000038 19 H 0.563620 0.000840 -0.000468 0.002292 0.000695 0.003645 20 O 0.000840 8.319514 0.234834 -0.002397 0.008174 -0.000185 21 H -0.000468 0.234834 0.388001 -0.000021 -0.000346 -0.000031 22 C 0.002292 -0.002397 -0.000021 5.086965 0.377347 0.373007 23 H 0.000695 0.008174 -0.000346 0.377347 0.546611 -0.029439 24 H 0.003645 -0.000185 -0.000031 0.373007 -0.029439 0.584945 25 H -0.000072 0.000080 0.000006 0.366556 -0.030319 -0.032721 26 H 0.000174 0.003064 -0.000271 -0.038476 0.004786 -0.004835 27 H 0.000024 -0.000318 -0.000172 -0.039746 -0.002792 0.004972 25 26 27 1 C -0.027586 0.362306 0.362571 2 C 0.003763 -0.031226 -0.030841 3 C -0.000063 -0.003780 -0.007168 4 C -0.000002 0.000437 0.001134 5 C 0.000000 -0.000010 -0.000234 6 H 0.000000 0.000000 0.000014 7 H 0.000000 -0.000006 0.000030 8 H 0.000000 0.000001 0.000002 9 H 0.000000 -0.000001 0.000151 10 H 0.000008 0.000041 0.007839 11 H -0.000011 0.004267 0.000513 12 C 0.000001 -0.000037 0.000044 13 H 0.000000 -0.000001 -0.000003 14 H 0.000000 -0.000023 -0.000001 15 H 0.000000 0.000001 0.000001 16 C 0.000130 -0.003373 0.005961 17 H 0.000000 0.000006 -0.000168 18 H -0.000018 0.001730 -0.000108 19 H -0.000072 0.000174 0.000024 20 O 0.000080 0.003064 -0.000318 21 H 0.000006 -0.000271 -0.000172 22 C 0.366556 -0.038476 -0.039746 23 H -0.030319 0.004786 -0.002792 24 H -0.032721 -0.004835 0.004972 25 H 0.592798 -0.002243 -0.004334 26 H -0.002243 0.615318 -0.034474 27 H -0.004334 -0.034474 0.598718 Mulliken charges: 1 1 C -0.260954 2 C 0.334036 3 C -0.096188 4 C -0.238162 5 C -0.445218 6 H 0.140717 7 H 0.138943 8 H 0.139670 9 H 0.122395 10 H 0.140508 11 H 0.115791 12 C -0.465872 13 H 0.150043 14 H 0.150140 15 H 0.120124 16 C -0.466102 17 H 0.132454 18 H 0.130918 19 H 0.154066 20 O -0.643193 21 H 0.391770 22 C -0.447686 23 H 0.165332 24 H 0.137430 25 H 0.134027 26 H 0.126624 27 H 0.138385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004055 2 C 0.334036 3 C 0.019603 4 C 0.024741 5 C -0.025887 12 C -0.045565 16 C -0.048664 20 O -0.251423 22 C -0.010897 Electronic spatial extent (au): = 1573.8986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8712 Y= 0.8055 Z= -0.6536 Tot= 1.3547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1840 YY= -58.5490 ZZ= -59.9807 XY= 0.2504 XZ= 2.2885 YZ= 1.8859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2794 YY= 1.3556 ZZ= -0.0761 XY= 0.2504 XZ= 2.2885 YZ= 1.8859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5268 YYY= -0.5446 ZZZ= 7.3382 XYY= -1.6549 XXY= 1.0233 XXZ= 0.9406 XZZ= 2.3439 YZZ= 4.7727 YYZ= 4.9175 XYZ= -0.4820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1372.7173 YYYY= -562.9388 ZZZZ= -223.7697 XXXY= 0.6944 XXXZ= 0.3435 YYYX= -1.2180 YYYZ= 4.4472 ZZZX= 0.6199 ZZZY= 11.0278 XXYY= -320.4135 XXZZ= -270.5666 YYZZ= -128.1986 XXYZ= -2.8712 YYXZ= -1.2044 ZZXY= 0.5110 N-N= 5.110456912453D+02 E-N=-1.928302179623D+03 KE= 3.868034726065D+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 0.005821911 -0.004216711 -0.009923233 2 6 -0.000773438 0.011659454 0.000432524 3 6 0.013295441 0.010966253 -0.002530065 4 6 -0.001531090 -0.010523268 -0.007253118 5 6 0.010103706 -0.000713589 0.002657896 6 1 -0.005225113 0.010117493 0.002064690 7 1 -0.003715274 -0.006900204 0.007383656 8 1 -0.002629125 -0.001639675 -0.010222085 9 1 0.002959943 0.007075854 -0.008066685 10 1 -0.001569449 0.004185040 0.010237102 11 1 -0.004240129 -0.006594803 0.004475118 12 6 0.001945481 0.009415356 0.009604985 13 1 -0.009933848 -0.003413083 -0.005406183 14 1 0.000443485 -0.012336206 -0.001446972 15 1 0.005670575 0.006529615 -0.003448760 16 6 -0.006345942 0.014200493 0.003513052 17 1 0.005216390 0.000341971 -0.010507808 18 1 -0.005103292 -0.007690759 0.004349207 19 1 0.012195331 -0.002858262 0.000523845 20 8 -0.012605587 -0.015601665 -0.031001650 21 1 0.002039263 -0.001907828 0.028450194 22 6 -0.011873261 -0.001373660 -0.005217420 23 1 0.006099853 0.010567503 -0.002422507 24 1 0.005901198 -0.009265699 -0.000825961 25 1 0.000588108 0.000958911 0.011500022 26 1 -0.003268699 -0.008881680 0.006318697 27 1 -0.003466439 0.007899152 0.006761461 ------------------------------------------------------------------- Cartesian Forces: Max 0.031001650 RMS 0.008453525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028536382 RMS 0.005115468 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 --- 0.00279 0.00282 0.01530 0.03156 0.03176 Eigenvalues --- 0.03291 0.04237 0.04592 0.04676 0.04699 Eigenvalues --- 0.04982 0.05217 0.05238 0.05238 0.05277 Eigenvalues --- 0.05300 0.05305 0.05472 0.05480 0.06007 Eigenvalues --- 0.06437 0.08551 0.08818 0.12364 0.12553 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 0.16130 0.16490 Eigenvalues --- 0.16784 0.17527 0.21918 0.21962 0.26716 Eigenvalues --- 0.27546 0.27790 0.28211 0.28305 0.28801 Eigenvalues --- 0.28821 0.31910 0.32005 0.32012 0.32073 Eigenvalues --- 0.32080 0.32139 0.32186 0.32191 0.32200 Eigenvalues --- 0.32243 0.32275 0.32278 0.32288 0.32289 Eigenvalues --- 0.32289 0.32364 0.32384 0.43658 0.59563 RFO step: Lambda=-1.25174822D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05723037 RMS(Int)= 0.00094601 Iteration 2 RMS(Cart)= 0.00125260 RMS(Int)= 0.00023708 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00023708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93141 -0.00619 0.00000 -0.02150 -0.02150 2.90991 R2 2.90378 -0.00205 0.00000 -0.00682 -0.00682 2.89696 R3 2.10835 -0.01096 0.00000 -0.03297 -0.03297 2.07538 R4 2.10339 -0.01019 0.00000 -0.03039 -0.03039 2.07300 R5 2.95035 0.00451 0.00000 0.01613 0.01613 2.96648 R6 2.91679 -0.00076 0.00000 -0.00257 -0.00257 2.91421 R7 2.66866 0.01859 0.00000 0.04140 0.04140 2.71005 R8 2.92599 -0.00178 0.00000 -0.00613 -0.00613 2.91986 R9 2.11010 -0.00901 0.00000 -0.02717 -0.02717 2.08293 R10 2.91476 -0.00071 0.00000 -0.00241 -0.00241 2.91235 R11 2.90420 -0.00128 0.00000 -0.00425 -0.00425 2.89995 R12 2.10822 -0.01107 0.00000 -0.03329 -0.03329 2.07493 R13 2.10343 -0.01053 0.00000 -0.03140 -0.03140 2.07203 R14 2.10697 -0.01156 0.00000 -0.03469 -0.03469 2.07228 R15 2.10591 -0.01075 0.00000 -0.03221 -0.03221 2.07370 R16 2.10318 -0.01059 0.00000 -0.03157 -0.03157 2.07161 R17 2.10182 -0.01106 0.00000 -0.03289 -0.03289 2.06893 R18 2.10401 -0.01202 0.00000 -0.03588 -0.03588 2.06813 R19 2.10479 -0.00906 0.00000 -0.02708 -0.02708 2.07771 R20 2.10319 -0.01110 0.00000 -0.03310 -0.03310 2.07009 R21 2.10496 -0.00995 0.00000 -0.02975 -0.02975 2.07522 R22 2.10147 -0.01154 0.00000 -0.03431 -0.03431 2.06716 R23 1.77987 0.02854 0.00000 0.04692 0.04692 1.82680 R24 2.10504 -0.01233 0.00000 -0.03687 -0.03687 2.06817 R25 2.10321 -0.01094 0.00000 -0.03263 -0.03263 2.07058 R26 2.10710 -0.01143 0.00000 -0.03429 -0.03429 2.07281 A1 2.02143 -0.00122 0.00000 -0.00511 -0.00499 2.01644 A2 1.90387 -0.00157 0.00000 -0.01836 -0.01838 1.88550 A3 1.92230 -0.00224 0.00000 -0.02378 -0.02379 1.89851 A4 1.89684 0.00236 0.00000 0.02196 0.02182 1.91867 A5 1.85814 0.00290 0.00000 0.02557 0.02543 1.88356 A6 1.85373 -0.00002 0.00000 0.00153 0.00079 1.85452 A7 1.93682 -0.00225 0.00000 -0.03043 -0.03020 1.90662 A8 1.90814 0.00313 0.00000 0.00412 0.00416 1.91230 A9 1.89122 -0.00544 0.00000 -0.04842 -0.04788 1.84334 A10 1.95824 -0.00262 0.00000 -0.00516 -0.00609 1.95215 A11 1.89334 0.00499 0.00000 0.04496 0.04391 1.93725 A12 1.87381 0.00219 0.00000 0.03563 0.03516 1.90897 A13 1.97463 -0.00397 0.00000 -0.02339 -0.02354 1.95110 A14 1.86104 0.00085 0.00000 0.00058 0.00033 1.86137 A15 1.97261 0.00144 0.00000 0.01156 0.01167 1.98428 A16 1.88141 -0.00010 0.00000 -0.00904 -0.00920 1.87221 A17 1.90498 0.00266 0.00000 0.01623 0.01634 1.92132 A18 1.86312 -0.00086 0.00000 0.00401 0.00402 1.86714 A19 1.99233 -0.00061 0.00000 0.00010 0.00010 1.99244 A20 1.91478 -0.00005 0.00000 -0.00738 -0.00742 1.90736 A21 1.93236 -0.00166 0.00000 -0.01208 -0.01221 1.92015 A22 1.90822 0.00030 0.00000 0.00237 0.00236 1.91058 A23 1.85813 0.00284 0.00000 0.02841 0.02843 1.88656 A24 1.85216 -0.00078 0.00000 -0.01141 -0.01160 1.84056 A25 1.93406 -0.00070 0.00000 -0.00278 -0.00279 1.93127 A26 1.94027 0.00028 0.00000 0.00003 0.00003 1.94031 A27 1.96294 0.00098 0.00000 0.00601 0.00600 1.96894 A28 1.87478 0.00013 0.00000 0.00010 0.00010 1.87488 A29 1.86203 0.00028 0.00000 0.00462 0.00461 1.86664 A30 1.88570 -0.00101 0.00000 -0.00816 -0.00815 1.87754 A31 1.95877 -0.00408 0.00000 -0.02275 -0.02271 1.93606 A32 1.96034 0.00028 0.00000 0.00596 0.00599 1.96633 A33 1.94166 0.00308 0.00000 0.01261 0.01259 1.95425 A34 1.82966 0.00335 0.00000 0.02914 0.02922 1.85887 A35 1.87310 -0.00059 0.00000 -0.01144 -0.01145 1.86165 A36 1.89458 -0.00209 0.00000 -0.01366 -0.01369 1.88090 A37 1.95760 -0.00220 0.00000 -0.01245 -0.01248 1.94512 A38 1.93946 0.00379 0.00000 0.01972 0.01984 1.95931 A39 1.96012 -0.00617 0.00000 -0.03381 -0.03379 1.92633 A40 1.89561 -0.00140 0.00000 -0.01168 -0.01161 1.88399 A41 1.82581 0.00499 0.00000 0.03316 0.03303 1.85884 A42 1.87986 0.00117 0.00000 0.00633 0.00648 1.88634 A43 1.87916 0.00176 0.00000 0.01022 0.01022 1.88938 A44 1.94790 -0.00142 0.00000 -0.01041 -0.01044 1.93746 A45 1.96226 0.00097 0.00000 0.00559 0.00560 1.96786 A46 1.93174 -0.00203 0.00000 -0.00956 -0.00957 1.92216 A47 1.89023 -0.00028 0.00000 -0.00558 -0.00558 1.88465 A48 1.87126 0.00181 0.00000 0.01050 0.01045 1.88172 A49 1.85579 0.00114 0.00000 0.01075 0.01076 1.86655 D1 3.02439 0.00117 0.00000 -0.00663 -0.00620 3.01819 D2 -1.08971 -0.00150 0.00000 -0.03116 -0.03118 -1.12089 D3 0.94738 -0.00022 0.00000 -0.01350 -0.01392 0.93346 D4 -1.11292 0.00216 0.00000 0.00409 0.00444 -1.10848 D5 1.05617 -0.00051 0.00000 -0.02044 -0.02054 1.03563 D6 3.09326 0.00077 0.00000 -0.00278 -0.00328 3.08998 D7 0.91518 -0.00004 0.00000 -0.01815 -0.01764 0.89753 D8 3.08426 -0.00271 0.00000 -0.04268 -0.04262 3.04165 D9 -1.16183 -0.00143 0.00000 -0.02503 -0.02536 -1.18719 D10 -0.95897 0.00039 0.00000 0.00648 0.00650 -0.95248 D11 1.16911 -0.00031 0.00000 -0.00436 -0.00435 1.16476 D12 -3.04159 0.00040 0.00000 0.00644 0.00643 -3.03516 D13 -3.10855 0.00146 0.00000 0.01692 0.01709 -3.09146 D14 -0.98047 0.00076 0.00000 0.00608 0.00624 -0.97423 D15 1.09202 0.00147 0.00000 0.01688 0.01702 1.10904 D16 1.18444 -0.00109 0.00000 -0.00810 -0.00824 1.17620 D17 -2.97067 -0.00180 0.00000 -0.01894 -0.01909 -2.98976 D18 -0.89817 -0.00109 0.00000 -0.00814 -0.00831 -0.90649 D19 -1.26445 0.00343 0.00000 0.05483 0.05516 -1.20929 D20 0.80076 0.00159 0.00000 0.03078 0.03114 0.83190 D21 2.84247 0.00187 0.00000 0.04240 0.04281 2.88529 D22 2.87840 0.00289 0.00000 0.07541 0.07535 2.95374 D23 -1.33957 0.00105 0.00000 0.05135 0.05133 -1.28824 D24 0.70214 0.00133 0.00000 0.06298 0.06300 0.76514 D25 0.81128 -0.00146 0.00000 0.00547 0.00508 0.81637 D26 2.87650 -0.00330 0.00000 -0.01859 -0.01893 2.85756 D27 -1.36498 -0.00302 0.00000 -0.00696 -0.00726 -1.37224 D28 3.01062 0.00009 0.00000 0.00918 0.00930 3.01992 D29 -1.14697 -0.00054 0.00000 -0.00052 -0.00043 -1.14740 D30 0.96010 -0.00064 0.00000 -0.00190 -0.00190 0.95820 D31 -1.11608 -0.00235 0.00000 -0.03044 -0.03031 -1.14639 D32 1.00951 -0.00298 0.00000 -0.04014 -0.04004 0.96947 D33 3.11659 -0.00307 0.00000 -0.04152 -0.04152 3.07507 D34 0.96253 0.00365 0.00000 0.04460 0.04451 1.00704 D35 3.08813 0.00302 0.00000 0.03490 0.03478 3.12290 D36 -1.08798 0.00293 0.00000 0.03353 0.03330 -1.05468 D37 2.98778 -0.00085 0.00000 0.01663 0.01658 3.00436 D38 0.88353 0.00213 0.00000 0.05537 0.05646 0.93999 D39 -1.23631 0.00114 0.00000 0.01511 0.01407 -1.22224 D40 2.81576 -0.00016 0.00000 -0.00509 -0.00501 2.81075 D41 -1.31902 -0.00025 0.00000 -0.00758 -0.00752 -1.32654 D42 0.71946 -0.00221 0.00000 -0.03315 -0.03297 0.68649 D43 0.76241 0.00118 0.00000 0.01380 0.01368 0.77610 D44 2.91083 0.00110 0.00000 0.01130 0.01117 2.92200 D45 -1.33388 -0.00086 0.00000 -0.01426 -0.01428 -1.34816 D46 -1.25491 0.00087 0.00000 0.00546 0.00542 -1.24949 D47 0.89350 0.00078 0.00000 0.00297 0.00290 0.89640 D48 2.93197 -0.00118 0.00000 -0.02260 -0.02254 2.90943 D49 3.09869 -0.00217 0.00000 -0.02380 -0.02373 3.07496 D50 -1.12815 -0.00049 0.00000 0.00198 0.00200 -1.12614 D51 0.99966 -0.00077 0.00000 -0.00231 -0.00225 0.99740 D52 0.88502 -0.00012 0.00000 -0.01442 -0.01443 0.87058 D53 2.94137 0.00157 0.00000 0.01136 0.01130 2.95267 D54 -1.21401 0.00129 0.00000 0.00707 0.00704 -1.20697 D55 -1.14401 -0.00088 0.00000 -0.01418 -0.01417 -1.15819 D56 0.91234 0.00081 0.00000 0.01160 0.01156 0.92390 D57 3.04014 0.00053 0.00000 0.00732 0.00730 3.04744 D58 -3.06163 0.00013 0.00000 -0.01040 -0.01044 -3.07207 D59 -0.97805 0.00001 0.00000 -0.01209 -0.01213 -0.99018 D60 1.13910 -0.00040 0.00000 -0.01837 -0.01841 1.12069 D61 1.06959 0.00040 0.00000 -0.00264 -0.00262 1.06697 D62 -3.13002 0.00028 0.00000 -0.00433 -0.00431 -3.13432 D63 -1.01287 -0.00013 0.00000 -0.01061 -0.01059 -1.02346 D64 -0.92423 -0.00031 0.00000 -0.00520 -0.00518 -0.92941 D65 1.15935 -0.00043 0.00000 -0.00689 -0.00687 1.15248 D66 -3.00669 -0.00084 0.00000 -0.01317 -0.01315 -3.01984 Item Value Threshold Converged? Maximum Force 0.028536 0.000450 NO RMS Force 0.005115 0.000300 NO Maximum Displacement 0.237169 0.001800 NO RMS Displacement 0.057361 0.001200 NO Predicted change in Energy=-6.778892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023213 -0.020905 0.039996 2 6 0 -0.018298 0.012214 1.578937 3 6 0 1.449311 0.019306 2.136004 4 6 0 2.161176 -1.330542 1.894009 5 6 0 3.691454 -1.258473 1.983553 6 1 0 4.139593 -2.227682 1.733874 7 1 0 4.095198 -0.518929 1.280521 8 1 0 4.046437 -0.990863 2.985615 9 1 0 1.787060 -2.071722 2.612549 10 1 0 1.896055 -1.722656 0.904965 11 1 0 1.999520 0.786103 1.566600 12 6 0 1.544947 0.408739 3.624070 13 1 0 2.576797 0.333977 3.982335 14 1 0 1.224371 1.438127 3.811997 15 1 0 0.941017 -0.252493 4.261953 16 6 0 -0.816081 1.245926 2.047637 17 1 0 -0.970307 1.234868 3.132112 18 1 0 -0.316319 2.188276 1.786554 19 1 0 -1.810712 1.251675 1.592355 20 8 0 -0.711412 -1.180098 1.972160 21 1 0 -0.651239 -1.262229 2.933483 22 6 0 -1.331794 -0.201613 -0.653837 23 1 0 -1.846632 -1.093367 -0.283041 24 1 0 -1.997934 0.656815 -0.512683 25 1 0 -1.189417 -0.321447 -1.734818 26 1 0 0.501075 0.904975 -0.307182 27 1 0 0.677423 -0.842043 -0.277997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539858 0.000000 3 C 2.535473 1.569793 0.000000 4 C 3.118237 2.579220 1.545123 0.000000 5 C 4.331856 3.942159 2.585182 1.534588 0.000000 6 H 4.968266 4.725378 3.528213 2.178219 1.096601 7 H 4.285789 4.158366 2.832360 2.185297 1.097355 8 H 5.079746 4.416670 2.913305 2.204811 1.096246 9 H 3.732966 2.944565 2.171076 1.098003 2.164192 10 H 2.674259 2.669974 2.179328 1.096472 2.145292 11 H 2.624418 2.161168 1.102238 2.147910 2.686407 12 C 3.917379 2.604522 1.541151 2.529417 3.174647 13 H 4.710496 3.551672 2.186134 2.702679 2.788098 14 H 4.218951 2.926433 2.207397 3.495971 4.086730 15 H 4.326768 2.861631 2.202703 2.873698 3.710526 16 C 2.517916 1.542136 2.577674 3.940286 5.156936 17 H 3.482131 2.193982 2.885199 4.233252 5.409987 18 H 2.836588 2.206166 2.818509 4.304836 5.289720 19 H 2.718927 2.179264 3.527327 4.747077 6.060339 20 O 2.369950 1.434099 2.476719 2.877586 4.403578 21 H 3.219944 1.964590 2.586622 2.999142 4.445376 22 C 1.533005 2.599283 3.945448 4.468427 5.771117 23 H 2.179644 2.834092 4.237105 4.567092 5.986243 24 H 2.202225 2.951160 4.393797 5.199995 6.501434 25 H 2.170429 3.530414 4.697048 5.041144 6.207028 26 H 1.098244 2.150399 2.766355 3.549468 4.484027 27 H 1.096986 2.159164 2.676777 2.675400 3.791095 6 7 8 9 10 6 H 0.000000 7 H 1.768428 0.000000 8 H 1.762173 1.769871 0.000000 9 H 2.516109 3.084310 2.532236 0.000000 10 H 2.444506 2.535002 3.080385 1.746302 0.000000 11 H 3.700107 2.485320 3.059588 3.050625 2.596602 12 C 4.154003 3.585605 2.936658 2.689699 3.472701 13 H 3.749668 3.214465 2.215513 2.878783 3.763424 14 H 5.123990 4.298847 3.814048 3.751578 4.346556 15 H 4.530281 4.348423 3.437712 2.597290 3.787195 16 C 6.059960 5.274831 5.433885 4.254675 4.180175 17 H 6.328934 5.671290 5.490270 4.336653 4.682218 18 H 6.273645 5.200626 5.529766 4.822246 4.578995 19 H 6.894352 6.173496 6.424667 5.002973 4.802007 20 O 4.968547 4.900919 4.868267 2.729002 2.869173 21 H 5.032220 5.080693 4.705796 2.589127 3.288705 22 C 6.304141 5.770153 6.541704 4.888132 3.893898 23 H 6.417906 6.170904 6.739650 4.748194 3.976816 24 H 7.143989 6.459428 7.175468 5.615885 4.778572 25 H 6.638065 6.087563 7.081297 5.551799 4.295576 26 H 5.217113 4.179237 5.196759 4.363407 3.212432 27 H 4.237245 3.770221 4.692927 3.331465 1.913097 11 12 13 14 15 11 H 0.000000 12 C 2.140612 0.000000 13 H 2.524568 1.094832 0.000000 14 H 2.463290 1.094407 1.754200 0.000000 15 H 3.076368 1.099479 1.760088 1.772272 0.000000 16 C 2.893172 2.959811 4.010777 2.704321 3.199352 17 H 3.387048 2.692771 3.757184 2.306549 2.672442 18 H 2.716170 3.163468 4.077990 2.653086 3.696735 19 H 3.838658 4.012339 5.079805 3.764745 4.118410 20 O 3.373363 3.216266 4.140718 3.739968 2.972226 21 H 3.618087 2.844693 3.750757 3.403178 2.306443 22 C 4.123539 5.191210 6.087531 5.400592 5.416018 23 H 4.663311 5.387453 6.308524 5.710417 5.397688 24 H 4.507746 5.452181 6.421649 5.449454 5.679914 25 H 4.721795 6.060330 6.877484 6.299970 6.364336 26 H 2.402193 4.097642 4.799440 4.216046 4.733950 27 H 2.793088 4.188458 4.810517 4.714486 4.585652 16 17 18 19 20 16 C 0.000000 17 H 1.095443 0.000000 18 H 1.098157 1.774038 0.000000 19 H 1.093895 1.754257 1.774301 0.000000 20 O 2.429454 2.691576 3.396541 2.695596 0.000000 21 H 2.665096 2.525223 3.651520 3.076153 0.966700 22 C 3.107940 4.065410 3.563463 2.717864 2.870220 23 H 3.459247 4.225150 4.170643 3.002935 2.526298 24 H 2.880810 3.830756 3.234145 2.195471 3.347213 25 H 4.111326 5.114405 4.411470 3.732398 3.835030 26 H 2.719618 3.755335 2.588190 3.012109 3.318593 27 H 3.463921 4.319424 3.799044 3.751359 2.665774 21 22 23 24 25 21 H 0.000000 22 C 3.802226 0.000000 23 H 3.435623 1.094428 0.000000 24 H 4.168018 1.095703 1.771655 0.000000 25 H 4.792467 1.096883 1.770720 1.761905 0.000000 26 H 4.065282 2.168897 3.083129 2.519694 2.529825 27 H 3.500786 2.142046 2.536542 3.075579 2.424549 26 27 26 H 0.000000 27 H 1.756139 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 -1.347662 -0.947704 -0.556391 2 6 0 -0.674125 0.304432 0.034935 3 6 0 0.849470 0.299584 -0.343066 4 6 0 1.619594 -0.819248 0.393499 5 6 0 2.966811 -1.180512 -0.246389 6 1 0 3.430120 -2.024783 0.278098 7 1 0 2.840780 -1.474937 -1.295969 8 1 0 3.685895 -0.353527 -0.218628 9 1 0 1.778721 -0.522469 1.438589 10 1 0 1.008859 -1.728804 0.437771 11 1 0 0.906509 0.080561 -1.421816 12 6 0 1.546705 1.656061 -0.121751 13 1 0 2.618254 1.584307 -0.334564 14 1 0 1.152715 2.443667 -0.771501 15 1 0 1.454174 2.001333 0.917999 16 6 0 -1.389772 1.568768 -0.482255 17 1 0 -1.016085 2.471491 0.013167 18 1 0 -1.267756 1.702142 -1.565432 19 1 0 -2.460616 1.515854 -0.265229 20 8 0 -0.851682 0.204292 1.454472 21 1 0 -0.336214 0.906077 1.874351 22 6 0 -2.803200 -1.177109 -0.133443 23 1 0 -2.897251 -1.192196 0.956832 24 1 0 -3.482975 -0.410137 -0.521029 25 1 0 -3.159427 -2.142066 -0.514378 26 1 0 -1.281309 -0.884604 -1.650811 27 1 0 -0.767866 -1.831875 -0.264060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2446435 1.0431543 0.8651159 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 512.3745259044 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= 2.55D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003062 0.005908 -0.001169 Ang= -0.77 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) = -390.915178087 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000365612 -0.001517768 -0.004256907 2 6 0.001922145 0.005501451 -0.000444917 3 6 0.001056859 -0.000307346 0.001075716 4 6 0.001480329 -0.001878031 -0.000382597 5 6 0.000650740 -0.000679149 0.000053266 6 1 -0.000177189 0.000113547 0.000062279 7 1 -0.000049434 0.000012410 -0.000029772 8 1 -0.000564325 0.000418981 -0.000180539 9 1 -0.000200460 0.000011674 -0.000085773 10 1 0.000569735 0.000208652 0.001950448 11 1 -0.001864080 0.000041852 0.000155981 12 6 -0.000063775 0.000978299 0.000621481 13 1 0.000003034 -0.000854902 -0.000474952 14 1 -0.000985941 -0.000384104 -0.000564858 15 1 -0.000259689 -0.000133380 -0.000235479 16 6 -0.001601906 -0.000416563 0.001892168 17 1 0.001170822 0.000098412 0.000325039 18 1 0.000590240 -0.001420238 0.000204550 19 1 0.000577096 -0.000381560 -0.000506667 20 8 0.000098825 -0.002083377 -0.002090608 21 1 -0.000341369 0.001090134 0.003428135 22 6 -0.001229169 -0.000503660 -0.001792622 23 1 0.000640685 0.000487194 0.000424887 24 1 0.000346816 -0.000035850 0.000484128 25 1 0.000277609 0.000178961 0.000324727 26 1 -0.000309105 0.000167262 0.000109381 27 1 -0.001372883 0.001287099 -0.000066498 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501451 RMS 0.001211087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004704754 RMS 0.000998612 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= -6.08D-03 DEPred=-6.78D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D-01 8.4859D-01 Trust test= 8.97D-01 RLast= 2.83D-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 0.00239 Eigenvalues --- 0.00279 0.00282 0.01522 0.03155 0.03181 Eigenvalues --- 0.03263 0.04517 0.04674 0.04695 0.04727 Eigenvalues --- 0.04928 0.05147 0.05226 0.05248 0.05270 Eigenvalues --- 0.05376 0.05476 0.05480 0.05544 0.06226 Eigenvalues --- 0.06678 0.08586 0.08889 0.12409 0.12529 Eigenvalues --- 0.15246 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.16106 0.16410 Eigenvalues --- 0.17125 0.18097 0.21890 0.21967 0.26609 Eigenvalues --- 0.27391 0.27750 0.28160 0.28295 0.28801 Eigenvalues --- 0.28831 0.31140 0.31953 0.32008 0.32033 Eigenvalues --- 0.32077 0.32106 0.32157 0.32190 0.32204 Eigenvalues --- 0.32220 0.32259 0.32277 0.32288 0.32289 Eigenvalues --- 0.32347 0.32377 0.33054 0.43228 0.57976 RFO step: Lambda=-1.25954478D-03 EMin= 2.29883773D-03 Quartic linear search produced a step of -0.03404. Iteration 1 RMS(Cart)= 0.06692117 RMS(Int)= 0.00132697 Iteration 2 RMS(Cart)= 0.00183541 RMS(Int)= 0.00004978 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00004977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90991 0.00470 0.00073 0.01290 0.01364 2.92354 R2 2.89696 0.00021 0.00023 -0.00041 -0.00018 2.89678 R3 2.07538 -0.00003 0.00112 -0.00551 -0.00438 2.07100 R4 2.07300 -0.00176 0.00103 -0.01025 -0.00922 2.06379 R5 2.96648 0.00032 -0.00055 0.00380 0.00325 2.96973 R6 2.91421 -0.00150 0.00009 -0.00553 -0.00544 2.90877 R7 2.71005 0.00131 -0.00141 0.00968 0.00827 2.71833 R8 2.91986 0.00213 0.00021 0.00636 0.00657 2.92643 R9 2.08293 -0.00098 0.00092 -0.00742 -0.00650 2.07643 R10 2.91235 -0.00081 0.00008 -0.00316 -0.00308 2.90927 R11 2.89995 -0.00015 0.00014 -0.00119 -0.00104 2.89891 R12 2.07493 0.00000 0.00113 -0.00546 -0.00433 2.07060 R13 2.07203 -0.00197 0.00107 -0.01104 -0.00997 2.06206 R14 2.07228 -0.00019 0.00118 -0.00626 -0.00508 2.06719 R15 2.07370 0.00001 0.00110 -0.00525 -0.00415 2.06955 R16 2.07161 -0.00025 0.00107 -0.00592 -0.00485 2.06676 R17 2.06893 -0.00009 0.00112 -0.00568 -0.00456 2.06437 R18 2.06813 -0.00017 0.00122 -0.00640 -0.00517 2.06295 R19 2.07771 0.00008 0.00092 -0.00420 -0.00327 2.07444 R20 2.07009 0.00016 0.00113 -0.00497 -0.00384 2.06625 R21 2.07522 -0.00100 0.00101 -0.00788 -0.00687 2.06835 R22 2.06716 -0.00032 0.00117 -0.00657 -0.00540 2.06176 R23 1.82680 0.00330 -0.00160 0.01303 0.01143 1.83823 R24 2.06817 -0.00055 0.00126 -0.00770 -0.00645 2.06172 R25 2.07058 -0.00018 0.00111 -0.00589 -0.00478 2.06580 R26 2.07281 -0.00031 0.00117 -0.00655 -0.00538 2.06743 A1 2.01644 0.00012 0.00017 -0.00067 -0.00051 2.01593 A2 1.88550 -0.00022 0.00063 -0.00608 -0.00545 1.88004 A3 1.89851 0.00056 0.00081 0.00305 0.00386 1.90237 A4 1.91867 -0.00008 -0.00074 0.00028 -0.00047 1.91820 A5 1.88356 -0.00048 -0.00087 0.00190 0.00104 1.88460 A6 1.85452 0.00011 -0.00003 0.00183 0.00183 1.85636 A7 1.90662 0.00300 0.00103 0.02427 0.02535 1.93197 A8 1.91230 -0.00031 -0.00014 0.00570 0.00567 1.91796 A9 1.84334 -0.00014 0.00163 -0.00086 0.00078 1.84412 A10 1.95215 -0.00190 0.00021 -0.01658 -0.01655 1.93561 A11 1.93725 -0.00089 -0.00149 -0.00531 -0.00700 1.93024 A12 1.90897 0.00036 -0.00120 -0.00599 -0.00732 1.90164 A13 1.95110 0.00357 0.00080 0.01592 0.01664 1.96774 A14 1.86137 -0.00098 -0.00001 -0.00897 -0.00917 1.85220 A15 1.98428 -0.00235 -0.00040 -0.01723 -0.01762 1.96665 A16 1.87221 0.00014 0.00031 0.01465 0.01498 1.88719 A17 1.92132 -0.00151 -0.00056 -0.00586 -0.00632 1.91500 A18 1.86714 0.00120 -0.00014 0.00282 0.00258 1.86973 A19 1.99244 -0.00029 0.00000 -0.00078 -0.00080 1.99164 A20 1.90736 -0.00025 0.00025 -0.00581 -0.00556 1.90180 A21 1.92015 0.00058 0.00042 0.00511 0.00552 1.92567 A22 1.91058 0.00025 -0.00008 -0.00057 -0.00066 1.90992 A23 1.88656 -0.00009 -0.00097 0.00637 0.00538 1.89195 A24 1.84056 -0.00019 0.00039 -0.00452 -0.00411 1.83645 A25 1.93127 0.00006 0.00009 0.00088 0.00097 1.93225 A26 1.94031 0.00001 0.00000 -0.00042 -0.00042 1.93988 A27 1.96894 -0.00070 -0.00020 -0.00372 -0.00393 1.96501 A28 1.87488 0.00007 0.00000 0.00143 0.00143 1.87631 A29 1.86664 0.00043 -0.00016 0.00424 0.00409 1.87073 A30 1.87754 0.00018 0.00028 -0.00209 -0.00183 1.87572 A31 1.93606 -0.00060 0.00077 -0.00554 -0.00477 1.93128 A32 1.96633 -0.00068 -0.00020 -0.00248 -0.00269 1.96364 A33 1.95425 -0.00036 -0.00043 -0.00246 -0.00291 1.95134 A34 1.85887 0.00116 -0.00099 0.01627 0.01528 1.87415 A35 1.86165 0.00037 0.00039 -0.00092 -0.00055 1.86110 A36 1.88090 0.00025 0.00047 -0.00389 -0.00344 1.87746 A37 1.94512 -0.00033 0.00042 -0.00397 -0.00358 1.94154 A38 1.95931 -0.00149 -0.00068 -0.00859 -0.00932 1.94999 A39 1.92633 -0.00039 0.00115 -0.00513 -0.00399 1.92234 A40 1.88399 0.00044 0.00040 -0.00434 -0.00402 1.87998 A41 1.85884 0.00100 -0.00112 0.01715 0.01604 1.87487 A42 1.88634 0.00096 -0.00022 0.00654 0.00630 1.89264 A43 1.88938 -0.00160 -0.00035 -0.00793 -0.00828 1.88110 A44 1.93746 -0.00080 0.00036 -0.00717 -0.00683 1.93064 A45 1.96786 -0.00052 -0.00019 -0.00286 -0.00307 1.96479 A46 1.92216 -0.00011 0.00033 -0.00095 -0.00063 1.92154 A47 1.88465 0.00047 0.00019 -0.00045 -0.00030 1.88435 A48 1.88172 0.00061 -0.00036 0.00666 0.00630 1.88802 A49 1.86655 0.00045 -0.00037 0.00569 0.00533 1.87188 D1 3.01819 0.00037 0.00021 -0.00064 -0.00049 3.01770 D2 -1.12089 -0.00024 0.00106 -0.00182 -0.00069 -1.12158 D3 0.93346 -0.00006 0.00047 -0.00647 -0.00602 0.92744 D4 -1.10848 0.00017 -0.00015 -0.00554 -0.00574 -1.11422 D5 1.03563 -0.00044 0.00070 -0.00672 -0.00594 1.02969 D6 3.08998 -0.00025 0.00011 -0.01137 -0.01127 3.07871 D7 0.89753 0.00048 0.00060 -0.00501 -0.00447 0.89306 D8 3.04165 -0.00013 0.00145 -0.00619 -0.00467 3.03697 D9 -1.18719 0.00005 0.00086 -0.01084 -0.01000 -1.19719 D10 -0.95248 -0.00009 -0.00022 -0.00637 -0.00660 -0.95907 D11 1.16476 -0.00043 0.00015 -0.01416 -0.01401 1.15075 D12 -3.03516 -0.00027 -0.00022 -0.00949 -0.00970 -3.04486 D13 -3.09146 0.00018 -0.00058 0.00198 0.00138 -3.09008 D14 -0.97423 -0.00016 -0.00021 -0.00582 -0.00603 -0.98026 D15 1.10904 0.00000 -0.00058 -0.00114 -0.00172 1.10732 D16 1.17620 0.00035 0.00028 -0.00140 -0.00113 1.17507 D17 -2.98976 0.00002 0.00065 -0.00920 -0.00854 -2.99829 D18 -0.90649 0.00017 0.00028 -0.00452 -0.00423 -0.91072 D19 -1.20929 -0.00137 -0.00188 -0.08367 -0.08559 -1.29489 D20 0.83190 0.00013 -0.00106 -0.06284 -0.06403 0.76787 D21 2.88529 -0.00037 -0.00146 -0.07499 -0.07642 2.80887 D22 2.95374 -0.00179 -0.00256 -0.09659 -0.09907 2.85467 D23 -1.28824 -0.00029 -0.00175 -0.07576 -0.07751 -1.36575 D24 0.76514 -0.00079 -0.00214 -0.08792 -0.08990 0.67524 D25 0.81637 -0.00026 -0.00017 -0.07326 -0.07347 0.74290 D26 2.85756 0.00124 0.00064 -0.05243 -0.05191 2.80566 D27 -1.37224 0.00074 0.00025 -0.06459 -0.06430 -1.43654 D28 3.01992 -0.00028 -0.00032 0.01400 0.01368 3.03360 D29 -1.14740 -0.00100 0.00001 -0.00053 -0.00048 -1.14789 D30 0.95820 -0.00106 0.00006 -0.00156 -0.00146 0.95674 D31 -1.14639 0.00205 0.00103 0.03762 0.03857 -1.10782 D32 0.96947 0.00133 0.00136 0.02309 0.02441 0.99388 D33 3.07507 0.00127 0.00141 0.02207 0.02343 3.09850 D34 1.00704 -0.00013 -0.00151 0.01521 0.01371 1.02075 D35 3.12290 -0.00086 -0.00118 0.00068 -0.00045 3.12245 D36 -1.05468 -0.00092 -0.00113 -0.00035 -0.00143 -1.05611 D37 3.00436 0.00179 -0.00056 0.05305 0.05246 3.05682 D38 0.93999 -0.00124 -0.00192 0.02741 0.02544 0.96543 D39 -1.22224 0.00153 -0.00048 0.05626 0.05585 -1.16639 D40 2.81075 0.00086 0.00017 0.00961 0.00985 2.82060 D41 -1.32654 0.00079 0.00026 0.00390 0.00424 -1.32231 D42 0.68649 0.00074 0.00112 -0.00199 -0.00080 0.68569 D43 0.77610 0.00001 -0.00047 0.00291 0.00236 0.77846 D44 2.92200 -0.00007 -0.00038 -0.00280 -0.00325 2.91874 D45 -1.34816 -0.00011 0.00049 -0.00869 -0.00829 -1.35645 D46 -1.24949 -0.00070 -0.00018 -0.00556 -0.00574 -1.25523 D47 0.89640 -0.00077 -0.00010 -0.01127 -0.01136 0.88505 D48 2.90943 -0.00082 0.00077 -0.01715 -0.01639 2.89304 D49 3.07496 0.00093 0.00081 0.00666 0.00753 3.08249 D50 -1.12614 0.00154 -0.00007 0.02191 0.02189 -1.10425 D51 0.99740 0.00110 0.00008 0.01319 0.01332 1.01072 D52 0.87058 -0.00080 0.00049 0.00348 0.00394 0.87453 D53 2.95267 -0.00019 -0.00038 0.01872 0.01830 2.97097 D54 -1.20697 -0.00062 -0.00024 0.01000 0.00973 -1.19724 D55 -1.15819 -0.00084 0.00048 -0.01241 -0.01195 -1.17014 D56 0.92390 -0.00023 -0.00039 0.00283 0.00241 0.92631 D57 3.04744 -0.00067 -0.00025 -0.00589 -0.00616 3.04128 D58 -3.07207 -0.00039 0.00036 -0.03437 -0.03401 -3.10608 D59 -0.99018 -0.00026 0.00041 -0.03227 -0.03186 -1.02203 D60 1.12069 -0.00051 0.00063 -0.03789 -0.03726 1.08342 D61 1.06697 -0.00005 0.00009 -0.02580 -0.02571 1.04126 D62 -3.13432 0.00009 0.00015 -0.02370 -0.02355 3.12531 D63 -1.02346 -0.00017 0.00036 -0.02932 -0.02896 -1.05242 D64 -0.92941 0.00010 0.00018 -0.02358 -0.02340 -0.95281 D65 1.15248 0.00023 0.00023 -0.02148 -0.02124 1.13124 D66 -3.01984 -0.00002 0.00045 -0.02710 -0.02665 -3.04649 Item Value Threshold Converged? Maximum Force 0.004705 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.269358 0.001800 NO RMS Displacement 0.066701 0.001200 NO Predicted change in Energy=-6.852565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000559 0.018151 -0.002084 2 6 0 -0.002598 -0.002682 1.544848 3 6 0 1.466691 0.006741 2.102294 4 6 0 2.180215 -1.357146 1.932445 5 6 0 3.708652 -1.282510 2.040076 6 1 0 4.156512 -2.267028 1.876412 7 1 0 4.124846 -0.602382 1.289358 8 1 0 4.044167 -0.933895 3.020911 9 1 0 1.795627 -2.056200 2.683446 10 1 0 1.924035 -1.801747 0.969425 11 1 0 2.012803 0.754320 1.510477 12 6 0 1.540324 0.451814 3.574236 13 1 0 2.566029 0.389167 3.944888 14 1 0 1.204224 1.480587 3.717071 15 1 0 0.931371 -0.189118 4.224951 16 6 0 -0.802108 1.197204 2.083707 17 1 0 -0.910486 1.145122 3.170485 18 1 0 -0.317191 2.148357 1.842577 19 1 0 -1.805481 1.202996 1.655259 20 8 0 -0.676787 -1.217997 1.915922 21 1 0 -0.627468 -1.301394 2.883832 22 6 0 -1.370555 -0.159692 -0.666380 23 1 0 -1.851931 -1.073710 -0.315432 24 1 0 -2.046138 0.675848 -0.465159 25 1 0 -1.255609 -0.229757 -1.752102 26 1 0 0.449310 0.964789 -0.322307 27 1 0 0.656613 -0.773900 -0.367433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547073 0.000000 3 C 2.565416 1.571511 0.000000 4 C 3.223294 2.597977 1.548598 0.000000 5 C 4.429489 3.956841 2.586973 1.534038 0.000000 6 H 5.102159 4.747146 3.529332 2.176413 1.093911 7 H 4.367133 4.178602 2.845644 2.182847 1.095157 8 H 5.138550 4.407066 2.893447 2.199594 1.093682 9 H 3.839438 2.957525 2.168331 1.095712 2.161523 10 H 2.821333 2.698085 2.182473 1.091195 2.144938 11 H 2.623626 2.153154 1.098799 2.159716 2.702786 12 C 3.918219 2.589516 1.539520 2.525326 3.172250 13 H 4.722670 3.537172 2.179437 2.692283 2.780000 14 H 4.174007 2.893970 2.201957 3.491444 4.088909 15 H 4.333506 2.844294 2.197862 2.859979 3.698983 16 C 2.526493 1.539257 2.562225 3.929610 5.147605 17 H 3.487582 2.187330 2.843926 4.164916 5.339256 18 H 2.835632 2.194215 2.799323 4.305075 5.293134 19 H 2.721836 2.171690 3.512546 4.745202 6.060651 20 O 2.379935 1.438477 2.475725 2.860437 4.387670 21 H 3.234613 1.967230 2.589888 2.965018 4.417490 22 C 1.532908 2.604897 3.967773 4.560237 5.863784 23 H 2.172079 2.833332 4.245707 4.625094 6.042523 24 H 2.198044 2.945604 4.402214 5.267223 6.574874 25 H 2.167758 3.534328 4.724746 5.162537 6.335044 26 H 1.095924 2.150928 2.798502 3.670331 4.610262 27 H 1.092108 2.164753 2.713887 2.819749 3.920424 6 7 8 9 10 6 H 0.000000 7 H 1.765413 0.000000 8 H 1.760609 1.764847 0.000000 9 H 2.503902 3.079339 2.535623 0.000000 10 H 2.454193 2.526738 3.075179 1.737556 0.000000 11 H 3.722626 2.519973 3.042683 3.053201 2.614211 12 C 4.137529 3.607181 2.914719 2.673728 3.465662 13 H 3.723386 3.234953 2.188406 2.857372 3.750419 14 H 5.113575 4.331580 3.792049 3.731890 4.340669 15 H 4.498319 4.357382 3.419635 2.570830 3.766218 16 C 6.052420 5.305128 5.376460 4.206251 4.203235 17 H 6.244347 5.652167 5.375247 4.220038 4.643621 18 H 6.285761 5.253981 5.469022 4.780100 4.624804 19 H 6.901836 6.209836 6.375711 4.964626 4.838196 20 O 4.945989 4.881316 4.856864 2.721123 2.828585 21 H 4.983353 5.061172 4.688073 2.545835 3.228850 22 C 6.438565 5.849814 6.596569 4.984254 4.028216 23 H 6.506118 6.206397 6.776039 4.823197 4.054480 24 H 7.253712 6.541655 7.199707 5.668947 4.894771 25 H 6.826979 6.191820 7.166944 5.685070 4.470794 26 H 5.387240 4.308487 5.263564 4.469172 3.390739 27 H 4.417416 3.847469 4.793954 3.499930 2.109507 11 12 13 14 15 11 H 0.000000 12 C 2.138655 0.000000 13 H 2.523044 1.092419 0.000000 14 H 2.459740 1.091668 1.760003 0.000000 15 H 3.070494 1.097747 1.756404 1.766440 0.000000 16 C 2.906624 2.874764 3.932082 2.602606 3.084115 17 H 3.384372 2.578791 3.641061 2.209818 2.506897 18 H 2.735416 3.054057 3.978369 2.504865 3.563482 19 H 3.847280 3.929524 5.001481 3.658750 4.003955 20 O 3.359808 3.233242 4.149161 3.750294 2.996060 21 H 3.617056 2.872232 3.765934 3.433483 2.337891 22 C 4.125680 5.179767 6.087835 5.341784 5.406001 23 H 4.648850 5.381833 6.309414 5.667945 5.398550 24 H 4.514897 5.406442 6.387706 5.357566 5.622353 25 H 4.721795 6.054061 6.887937 6.236018 6.364722 26 H 2.418245 4.078787 4.797999 4.141561 4.716083 27 H 2.775114 4.221383 4.857438 4.697422 4.637613 16 17 18 19 20 16 C 0.000000 17 H 1.093410 0.000000 18 H 1.094523 1.766867 0.000000 19 H 1.091035 1.760760 1.773077 0.000000 20 O 2.424263 2.685680 3.386300 2.683860 0.000000 21 H 2.629389 2.479457 3.616803 3.028048 0.972748 22 C 3.118859 4.078694 3.568128 2.726920 2.875692 23 H 3.466272 4.238060 4.170629 3.011507 2.526009 24 H 2.883772 3.837686 3.237775 2.198176 3.336363 25 H 4.117682 5.122623 4.411097 3.737011 3.842662 26 H 2.721942 3.752488 2.583618 3.008587 3.322999 27 H 3.467161 4.319180 3.791046 3.749842 2.681210 21 22 23 24 25 21 H 0.000000 22 C 3.802587 0.000000 23 H 3.433138 1.091016 0.000000 24 H 4.139789 1.093174 1.766660 0.000000 25 H 4.799463 1.094035 1.769711 1.761044 0.000000 26 H 4.071163 2.166738 3.074286 2.516178 2.525471 27 H 3.535229 2.139166 2.526932 3.068580 2.422807 26 27 26 H 0.000000 27 H 1.751586 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 -1.404397 -0.927563 -0.599833 2 6 0 -0.672745 0.277013 0.038223 3 6 0 0.849498 0.272426 -0.352163 4 6 0 1.657440 -0.812997 0.400993 5 6 0 3.005254 -1.153823 -0.247471 6 1 0 3.511423 -1.949117 0.307454 7 1 0 2.871322 -1.503971 -1.276465 8 1 0 3.685235 -0.297759 -0.277824 9 1 0 1.822461 -0.482449 1.432541 10 1 0 1.073350 -1.730935 0.484271 11 1 0 0.888380 0.043859 -1.426223 12 6 0 1.516673 1.646002 -0.156487 13 1 0 2.584605 1.590980 -0.379807 14 1 0 1.087694 2.414729 -0.802069 15 1 0 1.430068 1.997422 0.879877 16 6 0 -1.347437 1.590161 -0.397373 17 1 0 -0.917673 2.448828 0.125636 18 1 0 -1.236897 1.765368 -1.472112 19 1 0 -2.411959 1.562355 -0.159932 20 8 0 -0.831171 0.119247 1.459218 21 1 0 -0.315732 0.819635 1.895128 22 6 0 -2.857751 -1.127876 -0.155484 23 1 0 -2.920985 -1.197892 0.931445 24 1 0 -3.511627 -0.313959 -0.479545 25 1 0 -3.256711 -2.053507 -0.580866 26 1 0 -1.360317 -0.806244 -1.688128 27 1 0 -0.852477 -1.841377 -0.369549 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2819093 1.0253249 0.8589205 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 511.9635309761 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-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010217 -0.002570 0.001742 Ang= -1.22 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) = -390.915138208 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 -0.000501522 -0.000025942 0.001798863 2 6 0.000300307 0.001278572 0.000625947 3 6 -0.001014400 -0.001368893 0.000449497 4 6 0.000226986 0.001995583 0.000068297 5 6 -0.001027848 0.000159070 -0.000393654 6 1 0.000536485 -0.001376304 -0.000166405 7 1 0.000480819 0.000809198 -0.001065165 8 1 0.000189536 0.000493116 0.001232985 9 1 -0.000584906 -0.000855309 0.001071455 10 1 -0.001155640 -0.000306131 -0.002873724 11 1 0.000814240 0.000622371 -0.000767716 12 6 0.001163525 -0.000414825 0.000133478 13 1 0.001257950 0.000124809 0.000607829 14 1 0.000479806 0.001006624 0.000348678 15 1 -0.000768994 -0.000911433 0.000463484 16 6 -0.001290088 -0.001383556 -0.000680849 17 1 -0.000743634 -0.000033074 0.000558356 18 1 0.000733435 0.001226210 -0.000558087 19 1 -0.001382751 0.000312283 -0.000430336 20 8 0.000738065 -0.001279299 0.002210005 21 1 -0.000749313 0.000991143 -0.002327299 22 6 0.000758917 -0.000038293 0.000488981 23 1 -0.000715868 -0.001462727 0.000514996 24 1 -0.000662057 0.001177492 0.000329918 25 1 0.000195224 -0.000005110 -0.001351667 26 1 0.000607058 0.001319239 -0.000424086 27 1 0.002114668 -0.002054815 0.000136217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002873724 RMS 0.001006718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004314275 RMS 0.001169711 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.99D-05 DEPred=-6.85D-04 R=-5.82D-02 Trust test=-5.82D-02 RLast= 2.78D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52257. Iteration 1 RMS(Cart)= 0.03466254 RMS(Int)= 0.00035609 Iteration 2 RMS(Cart)= 0.00051529 RMS(Int)= 0.00001296 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92354 -0.00150 -0.00713 0.00000 -0.00713 2.91642 R2 2.89678 0.00043 0.00010 0.00000 0.00010 2.89687 R3 2.07100 0.00151 0.00229 0.00000 0.00229 2.07329 R4 2.06379 0.00272 0.00482 0.00000 0.00482 2.06860 R5 2.96973 0.00025 -0.00170 0.00000 -0.00170 2.96803 R6 2.90877 0.00110 0.00284 0.00000 0.00284 2.91162 R7 2.71833 0.00022 -0.00432 0.00000 -0.00432 2.71400 R8 2.92643 -0.00120 -0.00343 0.00000 -0.00343 2.92299 R9 2.07643 0.00124 0.00340 0.00000 0.00340 2.07982 R10 2.90927 0.00153 0.00161 0.00000 0.00161 2.91088 R11 2.89891 0.00015 0.00054 0.00000 0.00054 2.89945 R12 2.07060 0.00149 0.00226 0.00000 0.00226 2.07286 R13 2.06206 0.00293 0.00521 0.00000 0.00521 2.06727 R14 2.06719 0.00148 0.00266 0.00000 0.00266 2.06985 R15 2.06955 0.00141 0.00217 0.00000 0.00217 2.07172 R16 2.06676 0.00132 0.00253 0.00000 0.00253 2.06929 R17 2.06437 0.00138 0.00238 0.00000 0.00238 2.06675 R18 2.06295 0.00085 0.00270 0.00000 0.00270 2.06566 R19 2.07444 0.00123 0.00171 0.00000 0.00171 2.07615 R20 2.06625 0.00063 0.00201 0.00000 0.00201 2.06825 R21 2.06835 0.00152 0.00359 0.00000 0.00359 2.07194 R22 2.06176 0.00144 0.00282 0.00000 0.00282 2.06458 R23 1.83823 -0.00244 -0.00597 0.00000 -0.00597 1.83225 R24 2.06172 0.00171 0.00337 0.00000 0.00337 2.06509 R25 2.06580 0.00136 0.00250 0.00000 0.00250 2.06830 R26 2.06743 0.00136 0.00281 0.00000 0.00281 2.07024 A1 2.01593 0.00012 0.00026 0.00000 0.00027 2.01620 A2 1.88004 0.00012 0.00285 0.00000 0.00285 1.88289 A3 1.90237 -0.00094 -0.00202 0.00000 -0.00202 1.90036 A4 1.91820 -0.00001 0.00024 0.00000 0.00025 1.91845 A5 1.88460 0.00062 -0.00054 0.00000 -0.00054 1.88406 A6 1.85636 0.00007 -0.00096 0.00000 -0.00096 1.85540 A7 1.93197 -0.00381 -0.01325 0.00000 -0.01326 1.91871 A8 1.91796 0.00026 -0.00296 0.00000 -0.00299 1.91497 A9 1.84412 0.00103 -0.00041 0.00000 -0.00042 1.84370 A10 1.93561 0.00405 0.00865 0.00000 0.00870 1.94430 A11 1.93024 -0.00027 0.00366 0.00000 0.00372 1.93396 A12 1.90164 -0.00142 0.00383 0.00000 0.00386 1.90551 A13 1.96774 -0.00431 -0.00869 0.00000 -0.00867 1.95906 A14 1.85220 0.00017 0.00479 0.00000 0.00484 1.85704 A15 1.96665 0.00402 0.00921 0.00000 0.00921 1.97586 A16 1.88719 0.00052 -0.00783 0.00000 -0.00783 1.87936 A17 1.91500 0.00061 0.00330 0.00000 0.00328 1.91828 A18 1.86973 -0.00100 -0.00135 0.00000 -0.00132 1.86840 A19 1.99164 0.00036 0.00042 0.00000 0.00042 1.99206 A20 1.90180 -0.00006 0.00290 0.00000 0.00290 1.90471 A21 1.92567 -0.00082 -0.00288 0.00000 -0.00288 1.92279 A22 1.90992 0.00002 0.00034 0.00000 0.00035 1.91027 A23 1.89195 0.00025 -0.00281 0.00000 -0.00281 1.88914 A24 1.83645 0.00024 0.00215 0.00000 0.00214 1.83860 A25 1.93225 -0.00004 -0.00051 0.00000 -0.00051 1.93174 A26 1.93988 -0.00002 0.00022 0.00000 0.00022 1.94011 A27 1.96501 -0.00029 0.00205 0.00000 0.00205 1.96707 A28 1.87631 0.00006 -0.00075 0.00000 -0.00075 1.87556 A29 1.87073 0.00015 -0.00214 0.00000 -0.00214 1.86859 A30 1.87572 0.00017 0.00095 0.00000 0.00096 1.87667 A31 1.93128 0.00019 0.00249 0.00000 0.00250 1.93378 A32 1.96364 0.00053 0.00141 0.00000 0.00141 1.96505 A33 1.95134 -0.00052 0.00152 0.00000 0.00153 1.95287 A34 1.87415 -0.00054 -0.00798 0.00000 -0.00798 1.86617 A35 1.86110 0.00012 0.00029 0.00000 0.00029 1.86139 A36 1.87746 0.00020 0.00180 0.00000 0.00180 1.87926 A37 1.94154 0.00054 0.00187 0.00000 0.00188 1.94342 A38 1.94999 -0.00041 0.00487 0.00000 0.00488 1.95487 A39 1.92234 0.00036 0.00209 0.00000 0.00209 1.92442 A40 1.87998 0.00012 0.00210 0.00000 0.00212 1.88209 A41 1.87487 -0.00051 -0.00838 0.00000 -0.00838 1.86649 A42 1.89264 -0.00012 -0.00329 0.00000 -0.00329 1.88935 A43 1.88110 -0.00067 0.00433 0.00000 0.00433 1.88543 A44 1.93064 0.00007 0.00357 0.00000 0.00357 1.93421 A45 1.96479 -0.00032 0.00160 0.00000 0.00161 1.96640 A46 1.92154 -0.00004 0.00033 0.00000 0.00033 1.92186 A47 1.88435 0.00016 0.00015 0.00000 0.00016 1.88452 A48 1.88802 0.00003 -0.00329 0.00000 -0.00329 1.88473 A49 1.87188 0.00012 -0.00278 0.00000 -0.00278 1.86909 D1 3.01770 -0.00161 0.00026 0.00000 0.00027 3.01796 D2 -1.12158 0.00111 0.00036 0.00000 0.00034 -1.12123 D3 0.92744 0.00015 0.00314 0.00000 0.00315 0.93060 D4 -1.11422 -0.00145 0.00300 0.00000 0.00301 -1.11121 D5 1.02969 0.00127 0.00310 0.00000 0.00308 1.03277 D6 3.07871 0.00031 0.00589 0.00000 0.00589 3.08461 D7 0.89306 -0.00179 0.00234 0.00000 0.00235 0.89541 D8 3.03697 0.00094 0.00244 0.00000 0.00242 3.03940 D9 -1.19719 -0.00003 0.00523 0.00000 0.00523 -1.19196 D10 -0.95907 0.00029 0.00345 0.00000 0.00345 -0.95562 D11 1.15075 0.00033 0.00732 0.00000 0.00732 1.15807 D12 -3.04486 0.00023 0.00507 0.00000 0.00507 -3.03979 D13 -3.09008 0.00006 -0.00072 0.00000 -0.00072 -3.09080 D14 -0.98026 0.00009 0.00315 0.00000 0.00315 -0.97711 D15 1.10732 0.00000 0.00090 0.00000 0.00090 1.10822 D16 1.17507 -0.00037 0.00059 0.00000 0.00059 1.17566 D17 -2.99829 -0.00033 0.00446 0.00000 0.00446 -2.99384 D18 -0.91072 -0.00043 0.00221 0.00000 0.00221 -0.90851 D19 -1.29489 0.00200 0.04473 0.00000 0.04474 -1.25015 D20 0.76787 0.00035 0.03346 0.00000 0.03349 0.80136 D21 2.80887 0.00141 0.03993 0.00000 0.03992 2.84879 D22 2.85467 0.00152 0.05177 0.00000 0.05175 2.90642 D23 -1.36575 -0.00013 0.04050 0.00000 0.04050 -1.32525 D24 0.67524 0.00092 0.04698 0.00000 0.04694 0.72218 D25 0.74290 0.00078 0.03839 0.00000 0.03840 0.78130 D26 2.80566 -0.00087 0.02713 0.00000 0.02716 2.83281 D27 -1.43654 0.00019 0.03360 0.00000 0.03359 -1.40295 D28 3.03360 0.00062 -0.00715 0.00000 -0.00715 3.02645 D29 -1.14789 0.00087 0.00025 0.00000 0.00024 -1.14764 D30 0.95674 0.00069 0.00076 0.00000 0.00076 0.95750 D31 -1.10782 -0.00129 -0.02016 0.00000 -0.02014 -1.12796 D32 0.99388 -0.00104 -0.01276 0.00000 -0.01275 0.98113 D33 3.09850 -0.00122 -0.01224 0.00000 -0.01223 3.08627 D34 1.02075 0.00004 -0.00716 0.00000 -0.00717 1.01358 D35 3.12245 0.00029 0.00024 0.00000 0.00022 3.12268 D36 -1.05611 0.00011 0.00075 0.00000 0.00074 -1.05537 D37 3.05682 -0.00086 -0.02741 0.00000 -0.02741 3.02942 D38 0.96543 0.00323 -0.01330 0.00000 -0.01329 0.95214 D39 -1.16639 -0.00071 -0.02919 0.00000 -0.02919 -1.19558 D40 2.82060 -0.00167 -0.00515 0.00000 -0.00517 2.81543 D41 -1.32231 -0.00144 -0.00221 0.00000 -0.00224 -1.32454 D42 0.68569 -0.00164 0.00042 0.00000 0.00040 0.68609 D43 0.77846 0.00030 -0.00124 0.00000 -0.00122 0.77725 D44 2.91874 0.00053 0.00170 0.00000 0.00172 2.92046 D45 -1.35645 0.00033 0.00433 0.00000 0.00435 -1.35210 D46 -1.25523 0.00086 0.00300 0.00000 0.00300 -1.25224 D47 0.88505 0.00110 0.00593 0.00000 0.00593 0.89098 D48 2.89304 0.00090 0.00857 0.00000 0.00857 2.90161 D49 3.08249 -0.00140 -0.00394 0.00000 -0.00395 3.07854 D50 -1.10425 -0.00160 -0.01144 0.00000 -0.01145 -1.11570 D51 1.01072 -0.00134 -0.00696 0.00000 -0.00697 1.00375 D52 0.87453 0.00078 -0.00206 0.00000 -0.00206 0.87247 D53 2.97097 0.00058 -0.00956 0.00000 -0.00955 2.96141 D54 -1.19724 0.00084 -0.00509 0.00000 -0.00508 -1.20232 D55 -1.17014 0.00040 0.00624 0.00000 0.00625 -1.16389 D56 0.92631 0.00020 -0.00126 0.00000 -0.00125 0.92505 D57 3.04128 0.00046 0.00322 0.00000 0.00322 3.04451 D58 -3.10608 0.00020 0.01777 0.00000 0.01777 -3.08831 D59 -1.02203 0.00023 0.01665 0.00000 0.01665 -1.00538 D60 1.08342 0.00023 0.01947 0.00000 0.01947 1.10290 D61 1.04126 0.00001 0.01343 0.00000 0.01344 1.05469 D62 3.12531 0.00004 0.01231 0.00000 0.01231 3.13762 D63 -1.05242 0.00004 0.01513 0.00000 0.01513 -1.03729 D64 -0.95281 -0.00043 0.01223 0.00000 0.01223 -0.94059 D65 1.13124 -0.00039 0.01110 0.00000 0.01110 1.14234 D66 -3.04649 -0.00039 0.01393 0.00000 0.01392 -3.03256 Item Value Threshold Converged? Maximum Force 0.004314 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.141020 0.001800 NO RMS Displacement 0.034806 0.001200 NO Predicted change in Energy=-2.815757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011911 -0.002353 0.019605 2 6 0 -0.010837 0.005006 1.562723 3 6 0 1.457611 0.013425 2.119873 4 6 0 2.170484 -1.343503 1.912281 5 6 0 3.699909 -1.270218 2.010480 6 1 0 4.148196 -2.247564 1.801788 7 1 0 4.109455 -0.558576 1.284034 8 1 0 4.045486 -0.963626 3.003280 9 1 0 1.791462 -2.064778 2.646662 10 1 0 1.909721 -1.760965 0.935316 11 1 0 2.005781 0.771174 1.539670 12 6 0 1.542705 0.429541 3.600532 13 1 0 2.571643 0.360579 3.964766 14 1 0 1.214575 1.458866 3.766925 15 1 0 0.936427 -0.222060 4.244644 16 6 0 -0.809738 1.222926 2.065088 17 1 0 -0.942131 1.192205 3.151089 18 1 0 -0.317113 2.169581 1.813478 19 1 0 -1.808645 1.228830 1.622626 20 8 0 -0.694856 -1.198415 1.945523 21 1 0 -0.639724 -1.281048 2.910008 22 6 0 -1.350373 -0.181545 -0.660127 23 1 0 -1.849194 -1.084115 -0.298528 24 1 0 -2.021325 0.666309 -0.490163 25 1 0 -1.221010 -0.277574 -1.743739 26 1 0 0.476324 0.933656 -0.314933 27 1 0 0.667760 -0.809819 -0.321178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543303 0.000000 3 C 2.549788 1.570613 0.000000 4 C 3.168650 2.588209 1.546782 0.000000 5 C 4.378629 3.949217 2.586041 1.534325 0.000000 6 H 5.032495 4.735903 3.528810 2.177356 1.095317 7 H 4.324123 4.167985 2.838678 2.184128 1.096306 8 H 5.108433 4.412166 2.903814 2.202321 1.095022 9 H 3.784419 2.950798 2.169767 1.096909 2.162920 10 H 2.744618 2.683437 2.180834 1.093953 2.145130 11 H 2.623825 2.157381 1.100596 2.153561 2.694256 12 C 3.918278 2.597382 1.540372 2.527446 3.173480 13 H 4.716804 3.544778 2.182938 2.697688 2.784191 14 H 4.198091 2.910988 2.204801 3.493814 4.087772 15 H 4.330583 2.853343 2.200395 2.867132 3.704991 16 C 2.521986 1.540761 2.570363 3.935941 5.153219 17 H 3.484731 2.190812 2.865605 4.201527 5.377086 18 H 2.836112 2.200470 2.809365 4.305770 5.292210 19 H 2.720277 2.175649 3.520353 4.747026 6.061339 20 O 2.374709 1.436189 2.476301 2.869204 4.395832 21 H 3.227091 1.965861 2.588201 2.982721 4.431893 22 C 1.532959 2.601964 3.956158 4.512633 5.815728 23 H 2.176035 2.833724 4.241251 4.594863 6.013210 24 H 2.200231 2.948511 4.397901 5.232813 6.537267 25 H 2.169153 3.532288 4.710327 5.099501 6.268568 26 H 1.097136 2.150653 2.781731 3.607785 4.544899 27 H 1.094657 2.161831 2.694498 2.744328 3.852599 6 7 8 9 10 6 H 0.000000 7 H 1.766989 0.000000 8 H 1.761428 1.767473 0.000000 9 H 2.510263 3.081962 2.533838 0.000000 10 H 2.449147 2.531043 3.077940 1.742122 0.000000 11 H 3.710988 2.501805 3.051570 3.051883 2.605034 12 C 4.146198 3.595934 2.926010 2.682046 3.469351 13 H 3.737165 3.224288 2.202314 2.868525 3.757214 14 H 5.119132 4.314527 3.803377 3.742172 4.343794 15 H 4.515050 4.352765 3.428870 2.584616 3.777192 16 C 6.057618 5.289826 5.406886 4.232430 4.192309 17 H 6.289996 5.663007 5.435603 4.281928 4.665182 18 H 6.280947 5.226630 5.501353 4.803132 4.602081 19 H 6.899374 6.191395 6.401868 4.985706 4.820531 20 O 4.957472 4.891663 4.862594 2.724694 2.849702 21 H 5.008640 5.071534 4.696876 2.567927 3.260275 22 C 6.368965 5.807894 6.568675 4.934830 3.958310 23 H 6.460157 6.187584 6.757493 4.784372 4.013719 24 H 7.197685 6.498814 7.187977 5.642326 4.834953 25 H 6.729041 6.136793 7.123260 5.616467 4.379413 26 H 5.299369 4.240648 5.229640 4.414888 3.298293 27 H 4.322907 3.805929 4.741804 3.412579 2.006470 11 12 13 14 15 11 H 0.000000 12 C 2.139698 0.000000 13 H 2.523863 1.093680 0.000000 14 H 2.461624 1.093099 1.756988 0.000000 15 H 3.073584 1.098652 1.758332 1.769490 0.000000 16 C 2.899533 2.919082 3.973180 2.655139 3.144446 17 H 3.385871 2.637815 3.701389 2.258704 2.593258 18 H 2.725133 3.111306 4.030563 2.582081 3.633439 19 H 3.842678 3.972722 5.042460 3.713596 4.063924 20 O 3.367112 3.224279 4.144614 3.744940 2.983339 21 H 3.617753 2.857610 3.757703 3.417581 2.320982 22 C 4.124385 5.186188 6.088164 5.372960 5.411827 23 H 4.656383 5.385054 6.309249 5.690460 5.398447 24 H 4.510964 5.430668 6.405873 5.405737 5.652954 25 H 4.721528 6.058000 6.883203 6.270145 6.365402 26 H 2.409396 4.089275 4.799438 4.181199 4.726216 27 H 2.784348 4.204920 4.833624 4.707284 4.611331 16 17 18 19 20 16 C 0.000000 17 H 1.094472 0.000000 18 H 1.096422 1.770625 0.000000 19 H 1.092530 1.757380 1.773725 0.000000 20 O 2.427012 2.688791 3.391684 2.690039 0.000000 21 H 2.648147 2.503308 3.635009 3.053394 0.969587 22 C 3.113137 4.071759 3.565689 2.722156 2.872827 23 H 3.462598 4.231341 4.170656 3.007024 2.526128 24 H 2.882199 3.834050 3.235880 2.196711 3.342047 25 H 4.114342 5.118336 4.411280 3.734566 3.838677 26 H 2.720686 3.753954 2.585959 3.010373 3.320700 27 H 3.465447 4.319315 3.795202 3.750606 2.673137 21 22 23 24 25 21 H 0.000000 22 C 3.802603 0.000000 23 H 3.434574 1.092799 0.000000 24 H 4.154778 1.094495 1.769275 0.000000 25 H 4.796062 1.095523 1.770243 1.761497 0.000000 26 H 4.068258 2.167868 3.078913 2.518021 2.527747 27 H 3.517404 2.140672 2.531958 3.072245 2.423720 26 27 26 H 0.000000 27 H 1.753965 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 -1.374792 -0.938622 -0.577309 2 6 0 -0.673419 0.291373 0.036671 3 6 0 0.849496 0.286578 -0.347425 4 6 0 1.637777 -0.816398 0.397285 5 6 0 2.985308 -1.167990 -0.246684 6 1 0 3.469290 -1.989225 0.292809 7 1 0 2.855050 -1.489241 -1.286740 8 1 0 3.686058 -0.326548 -0.246773 9 1 0 1.799950 -0.503336 1.435987 10 1 0 1.039654 -1.730181 0.460389 11 1 0 0.897764 0.062928 -1.423976 12 6 0 1.532516 1.651350 -0.138553 13 1 0 2.602376 1.587557 -0.356417 14 1 0 1.121722 2.430002 -0.786485 15 1 0 1.442885 1.999660 0.899562 16 6 0 -1.369876 1.579723 -0.441919 17 1 0 -0.969237 2.461908 0.067105 18 1 0 -1.253438 1.733018 -1.521310 19 1 0 -2.437876 1.539025 -0.215333 20 8 0 -0.841695 0.163910 1.457261 21 1 0 -0.326153 0.865124 1.884596 22 6 0 -2.829503 -1.153878 -0.144361 23 1 0 -2.908616 -1.194964 0.944796 24 1 0 -3.497291 -0.363874 -0.501954 25 1 0 -3.206228 -2.100577 -0.546865 26 1 0 -1.319324 -0.847863 -1.669276 27 1 0 -0.808066 -1.837504 -0.314426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2620621 1.0345598 0.8620882 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 512.1598884899 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= 2.54D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004829 -0.001213 0.000840 Ang= -0.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005388 0.001357 -0.000902 Ang= 0.65 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -390.915476075 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 -0.000377832 -0.000785811 -0.001313737 2 6 0.001153675 0.003522173 0.000056392 3 6 0.000046575 -0.000854067 0.000780859 4 6 0.000801598 -0.000006663 -0.000174952 5 6 -0.000157677 -0.000265750 -0.000152583 6 1 0.000162322 -0.000589684 -0.000078739 7 1 0.000199773 0.000407890 -0.000507494 8 1 -0.000202471 0.000416967 0.000486734 9 1 -0.000377747 -0.000415030 0.000443285 10 1 -0.000363964 0.000038441 -0.000482109 11 1 -0.000598779 0.000322813 -0.000281305 12 6 0.000437113 0.000329875 0.000342771 13 1 0.000596130 -0.000390801 0.000052304 14 1 -0.000311858 0.000281323 -0.000127786 15 1 -0.000518994 -0.000513300 0.000096421 16 6 -0.001367263 -0.000915338 0.000713039 17 1 0.000304808 0.000053223 0.000455722 18 1 0.000682424 -0.000166686 -0.000181771 19 1 -0.000357170 -0.000030988 -0.000470414 20 8 0.000449352 -0.001696379 -0.000015053 21 1 -0.000559167 0.001040142 0.000657590 22 6 -0.000281004 -0.000289918 -0.000697192 23 1 -0.000016223 -0.000427027 0.000478963 24 1 -0.000116292 0.000540119 0.000383361 25 1 0.000247250 0.000073391 -0.000470822 26 1 0.000133010 0.000705954 -0.000146118 27 1 0.000392411 -0.000384870 0.000152634 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522173 RMS 0.000654562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614374 RMS 0.000387097 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 Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00230 0.00230 0.00271 Eigenvalues --- 0.00282 0.00368 0.01366 0.03180 0.03199 Eigenvalues --- 0.03281 0.04242 0.04694 0.04696 0.04827 Eigenvalues --- 0.04856 0.05163 0.05248 0.05272 0.05296 Eigenvalues --- 0.05388 0.05467 0.05475 0.05555 0.06438 Eigenvalues --- 0.07134 0.08592 0.08952 0.12411 0.12558 Eigenvalues --- 0.15244 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16089 0.16276 0.16579 Eigenvalues --- 0.17356 0.21852 0.21964 0.23349 0.26738 Eigenvalues --- 0.27704 0.28108 0.28220 0.28798 0.28821 Eigenvalues --- 0.29844 0.31829 0.32008 0.32023 0.32073 Eigenvalues --- 0.32101 0.32129 0.32166 0.32190 0.32218 Eigenvalues --- 0.32255 0.32277 0.32287 0.32289 0.32341 Eigenvalues --- 0.32377 0.32699 0.34750 0.43201 0.58062 RFO step: Lambda=-4.43333299D-04 EMin= 2.27211658D-03 Quartic linear search produced a step of -0.00339. Iteration 1 RMS(Cart)= 0.04586472 RMS(Int)= 0.00056938 Iteration 2 RMS(Cart)= 0.00114440 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91642 0.00161 -0.00002 0.01159 0.01156 2.92798 R2 2.89687 0.00030 0.00000 0.00113 0.00113 2.89800 R3 2.07329 0.00070 0.00001 0.00131 0.00132 2.07460 R4 2.06860 0.00047 0.00001 -0.00132 -0.00131 2.06729 R5 2.96803 -0.00013 -0.00001 0.00039 0.00039 2.96842 R6 2.91162 -0.00029 0.00001 -0.00304 -0.00303 2.90859 R7 2.71400 0.00077 -0.00001 0.00391 0.00389 2.71790 R8 2.92299 0.00044 -0.00001 0.00425 0.00424 2.92723 R9 2.07982 0.00007 0.00001 -0.00159 -0.00158 2.07824 R10 2.91088 0.00028 0.00000 -0.00013 -0.00012 2.91076 R11 2.89945 -0.00001 0.00000 -0.00033 -0.00033 2.89912 R12 2.07286 0.00070 0.00001 0.00134 0.00135 2.07420 R13 2.06727 0.00050 0.00002 -0.00151 -0.00149 2.06578 R14 2.06985 0.00061 0.00001 0.00079 0.00079 2.07064 R15 2.07172 0.00068 0.00001 0.00130 0.00131 2.07302 R16 2.06929 0.00050 0.00001 0.00045 0.00046 2.06975 R17 2.06675 0.00060 0.00001 0.00092 0.00092 2.06768 R18 2.06566 0.00034 0.00001 -0.00004 -0.00003 2.06562 R19 2.07615 0.00064 0.00001 0.00140 0.00141 2.07756 R20 2.06825 0.00041 0.00001 0.00061 0.00062 2.06887 R21 2.07194 0.00020 0.00001 -0.00127 -0.00126 2.07068 R22 2.06458 0.00052 0.00001 0.00037 0.00038 2.06496 R23 1.83225 0.00054 -0.00002 0.00411 0.00409 1.83634 R24 2.06509 0.00052 0.00001 0.00006 0.00007 2.06516 R25 2.06830 0.00055 0.00001 0.00066 0.00066 2.06896 R26 2.07024 0.00049 0.00001 0.00030 0.00031 2.07055 A1 2.01620 0.00021 0.00000 0.00060 0.00060 2.01679 A2 1.88289 -0.00007 0.00001 -0.00212 -0.00211 1.88078 A3 1.90036 -0.00027 -0.00001 -0.00057 -0.00058 1.89978 A4 1.91845 -0.00007 0.00000 -0.00050 -0.00050 1.91794 A5 1.88406 0.00009 0.00000 0.00070 0.00070 1.88475 A6 1.85540 0.00011 0.00000 0.00207 0.00207 1.85746 A7 1.91871 -0.00047 -0.00004 0.01030 0.01022 1.92893 A8 1.91497 0.00026 -0.00001 0.00858 0.00852 1.92350 A9 1.84370 0.00039 0.00000 0.00132 0.00140 1.84510 A10 1.94430 0.00085 0.00003 0.00162 0.00148 1.94579 A11 1.93396 -0.00052 0.00001 -0.01244 -0.01245 1.92151 A12 1.90551 -0.00053 0.00001 -0.00935 -0.00937 1.89613 A13 1.95906 -0.00050 -0.00003 0.00277 0.00274 1.96180 A14 1.85704 -0.00035 0.00001 -0.00922 -0.00920 1.84784 A15 1.97586 0.00062 0.00003 -0.00338 -0.00336 1.97251 A16 1.87936 0.00028 -0.00002 0.00756 0.00754 1.88689 A17 1.91828 -0.00013 0.00001 -0.00264 -0.00263 1.91565 A18 1.86840 0.00009 0.00000 0.00554 0.00551 1.87391 A19 1.99206 0.00006 0.00000 -0.00006 -0.00006 1.99200 A20 1.90471 -0.00015 0.00001 -0.00346 -0.00345 1.90126 A21 1.92279 -0.00017 -0.00001 0.00040 0.00039 1.92318 A22 1.91027 0.00013 0.00000 0.00147 0.00147 1.91174 A23 1.88914 0.00011 -0.00001 0.00270 0.00269 1.89183 A24 1.83860 0.00003 0.00001 -0.00109 -0.00109 1.83751 A25 1.93174 0.00001 0.00000 0.00105 0.00105 1.93279 A26 1.94011 0.00000 0.00000 -0.00035 -0.00036 1.93975 A27 1.96707 -0.00051 0.00001 -0.00517 -0.00517 1.96190 A28 1.87556 0.00006 0.00000 0.00159 0.00159 1.87715 A29 1.86859 0.00030 -0.00001 0.00366 0.00366 1.87225 A30 1.87667 0.00018 0.00000 -0.00038 -0.00039 1.87628 A31 1.93378 -0.00019 0.00001 -0.00195 -0.00195 1.93183 A32 1.96505 -0.00013 0.00000 -0.00155 -0.00155 1.96350 A33 1.95287 -0.00045 0.00000 -0.00515 -0.00516 1.94771 A34 1.86617 0.00036 -0.00002 0.00916 0.00914 1.87531 A35 1.86139 0.00025 0.00000 0.00079 0.00078 1.86217 A36 1.87926 0.00022 0.00001 -0.00055 -0.00056 1.87870 A37 1.94342 0.00005 0.00001 -0.00043 -0.00045 1.94297 A38 1.95487 -0.00100 0.00002 -0.01179 -0.01180 1.94307 A39 1.92442 0.00001 0.00001 0.00048 0.00048 1.92490 A40 1.88209 0.00029 0.00001 -0.00160 -0.00164 1.88045 A41 1.86649 0.00029 -0.00003 0.01014 0.01011 1.87660 A42 1.88935 0.00044 -0.00001 0.00428 0.00426 1.89361 A43 1.88543 -0.00115 0.00001 -0.01055 -0.01054 1.87489 A44 1.93421 -0.00039 0.00001 -0.00495 -0.00495 1.92926 A45 1.96640 -0.00043 0.00000 -0.00445 -0.00445 1.96194 A46 1.92186 -0.00008 0.00000 0.00015 0.00015 1.92201 A47 1.88452 0.00032 0.00000 0.00087 0.00085 1.88536 A48 1.88473 0.00034 -0.00001 0.00517 0.00516 1.88989 A49 1.86909 0.00029 -0.00001 0.00391 0.00391 1.87300 D1 3.01796 -0.00059 0.00000 -0.03867 -0.03869 2.97928 D2 -1.12123 0.00034 0.00000 -0.02415 -0.02412 -1.14536 D3 0.93060 0.00006 0.00001 -0.03009 -0.03009 0.90051 D4 -1.11121 -0.00059 0.00001 -0.04057 -0.04058 -1.15180 D5 1.03277 0.00034 0.00001 -0.02605 -0.02602 1.00676 D6 3.08461 0.00006 0.00002 -0.03200 -0.03198 3.05262 D7 0.89541 -0.00064 0.00001 -0.03955 -0.03957 0.85584 D8 3.03940 0.00029 0.00001 -0.02503 -0.02500 3.01440 D9 -1.19196 0.00001 0.00002 -0.03098 -0.03096 -1.22292 D10 -0.95562 0.00012 0.00001 -0.00519 -0.00518 -0.96081 D11 1.15807 -0.00003 0.00002 -0.01071 -0.01068 1.14739 D12 -3.03979 0.00000 0.00002 -0.00857 -0.00855 -3.04835 D13 -3.09080 0.00012 0.00000 -0.00241 -0.00242 -3.09322 D14 -0.97711 -0.00004 0.00001 -0.00793 -0.00791 -0.98502 D15 1.10822 0.00000 0.00000 -0.00579 -0.00579 1.10243 D16 1.17566 -0.00002 0.00000 -0.00499 -0.00500 1.17066 D17 -2.99384 -0.00018 0.00001 -0.01051 -0.01049 -3.00433 D18 -0.90851 -0.00014 0.00001 -0.00837 -0.00837 -0.91688 D19 -1.25015 0.00047 0.00014 0.06056 0.06072 -1.18943 D20 0.80136 0.00033 0.00010 0.06555 0.06566 0.86702 D21 2.84879 0.00056 0.00012 0.06459 0.06474 2.91353 D22 2.90642 -0.00011 0.00016 0.04154 0.04170 2.94812 D23 -1.32525 -0.00025 0.00013 0.04653 0.04664 -1.27861 D24 0.72218 -0.00002 0.00015 0.04557 0.04572 0.76790 D25 0.78130 0.00035 0.00012 0.06102 0.06112 0.84242 D26 2.83281 0.00021 0.00008 0.06601 0.06606 2.89887 D27 -1.40295 0.00044 0.00010 0.06505 0.06514 -1.33780 D28 3.02645 0.00027 -0.00002 0.00014 0.00010 3.02655 D29 -1.14764 -0.00003 0.00000 -0.01043 -0.01043 -1.15807 D30 0.95750 -0.00013 0.00000 -0.01254 -0.01255 0.94495 D31 -1.12796 0.00042 -0.00006 0.02012 0.02005 -1.10791 D32 0.98113 0.00013 -0.00004 0.00955 0.00953 0.99066 D33 3.08627 0.00002 -0.00004 0.00744 0.00741 3.09368 D34 1.01358 -0.00004 -0.00002 -0.00096 -0.00099 1.01260 D35 3.12268 -0.00033 0.00000 -0.01153 -0.01151 3.11116 D36 -1.05537 -0.00044 0.00000 -0.01364 -0.01363 -1.06900 D37 3.02942 0.00034 -0.00009 0.05582 0.05574 3.08515 D38 0.95214 0.00095 -0.00004 0.04934 0.04935 1.00148 D39 -1.19558 0.00058 -0.00009 0.06190 0.06176 -1.13382 D40 2.81543 -0.00035 -0.00002 -0.01750 -0.01751 2.79792 D41 -1.32454 -0.00026 -0.00001 -0.01824 -0.01824 -1.34278 D42 0.68609 -0.00041 0.00000 -0.02129 -0.02129 0.66480 D43 0.77725 0.00018 0.00000 -0.01251 -0.01252 0.76473 D44 2.92046 0.00028 0.00001 -0.01325 -0.01325 2.90722 D45 -1.35210 0.00012 0.00001 -0.01630 -0.01629 -1.36839 D46 -1.25224 -0.00001 0.00001 -0.02193 -0.02192 -1.27416 D47 0.89098 0.00008 0.00002 -0.02267 -0.02265 0.86832 D48 2.90161 -0.00007 0.00003 -0.02573 -0.02570 2.87591 D49 3.07854 -0.00025 -0.00001 -0.01432 -0.01432 3.06422 D50 -1.11570 -0.00001 -0.00004 -0.00503 -0.00506 -1.12076 D51 1.00375 -0.00014 -0.00002 -0.01064 -0.01065 0.99310 D52 0.87247 0.00005 -0.00001 -0.01330 -0.01330 0.85917 D53 2.96141 0.00028 -0.00003 -0.00401 -0.00404 2.95737 D54 -1.20232 0.00016 -0.00002 -0.00962 -0.00963 -1.21195 D55 -1.16389 -0.00027 0.00002 -0.02398 -0.02396 -1.18785 D56 0.92505 -0.00003 0.00000 -0.01469 -0.01470 0.91035 D57 3.04451 -0.00016 0.00001 -0.02030 -0.02030 3.02421 D58 -3.08831 -0.00008 0.00006 -0.03672 -0.03667 -3.12498 D59 -1.00538 0.00000 0.00005 -0.03427 -0.03422 -1.03961 D60 1.10290 -0.00013 0.00006 -0.03864 -0.03857 1.06432 D61 1.05469 -0.00002 0.00004 -0.03329 -0.03325 1.02145 D62 3.13762 0.00007 0.00004 -0.03084 -0.03080 3.10682 D63 -1.03729 -0.00007 0.00005 -0.03521 -0.03516 -1.07244 D64 -0.94059 -0.00018 0.00004 -0.03422 -0.03418 -0.97477 D65 1.14234 -0.00009 0.00003 -0.03177 -0.03174 1.11060 D66 -3.03256 -0.00023 0.00004 -0.03614 -0.03609 -3.06865 Item Value Threshold Converged? Maximum Force 0.001614 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.189418 0.001800 NO RMS Displacement 0.045766 0.001200 NO Predicted change in Energy=-2.370726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015031 -0.010339 0.015789 2 6 0 -0.006107 0.031110 1.564512 3 6 0 1.457142 0.018819 2.135668 4 6 0 2.175764 -1.331114 1.889207 5 6 0 3.705150 -1.253654 1.981921 6 1 0 4.156057 -2.232171 1.782353 7 1 0 4.110695 -0.546581 1.247766 8 1 0 4.047759 -0.933503 2.971733 9 1 0 1.801418 -2.070477 2.608916 10 1 0 1.909401 -1.726217 0.905362 11 1 0 2.001077 0.800973 1.586268 12 6 0 1.522577 0.377953 3.632092 13 1 0 2.545541 0.281841 4.008271 14 1 0 1.194938 1.401566 3.831331 15 1 0 0.898908 -0.295295 4.237444 16 6 0 -0.791543 1.261431 2.052780 17 1 0 -0.917745 1.247357 3.140191 18 1 0 -0.278285 2.192698 1.788219 19 1 0 -1.788669 1.276185 1.606035 20 8 0 -0.707323 -1.155130 1.976453 21 1 0 -0.690097 -1.180812 2.947711 22 6 0 -1.345128 -0.226427 -0.658798 23 1 0 -1.822644 -1.132404 -0.277388 24 1 0 -2.030006 0.611976 -0.495361 25 1 0 -1.215890 -0.335675 -1.741337 26 1 0 0.462742 0.927456 -0.338236 27 1 0 0.683744 -0.813627 -0.307180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549421 0.000000 3 C 2.564063 1.570818 0.000000 4 C 3.150065 2.592613 1.549025 0.000000 5 C 4.362165 3.949466 2.587734 1.534150 0.000000 6 H 5.020496 4.742732 3.532128 2.178275 1.095737 7 H 4.310427 4.169186 2.854713 2.184238 1.096997 8 H 5.084558 4.398247 2.883958 2.198709 1.095266 9 H 3.762932 2.962194 2.169712 1.097622 2.164375 10 H 2.706329 2.681762 2.182508 1.093163 2.146394 11 H 2.658761 2.149873 1.099760 2.160575 2.698499 12 C 3.937145 2.594622 1.540306 2.526898 3.185724 13 H 4.735901 3.541995 2.181842 2.688641 2.794375 14 H 4.236037 2.908458 2.203636 3.493051 4.095324 15 H 4.322593 2.840802 2.197215 2.866618 3.725699 16 C 2.533237 1.539158 2.570514 3.943724 5.152759 17 H 3.494818 2.189316 2.856302 4.217021 5.382175 18 H 2.842694 2.190112 2.803244 4.295324 5.270922 19 H 2.727152 2.174733 3.520905 4.753412 6.059986 20 O 2.382550 1.438250 2.467472 2.889771 4.413577 21 H 3.234714 1.962100 2.590205 3.058787 4.500695 22 C 1.533557 2.608143 3.965086 4.484345 5.790847 23 H 2.173024 2.836576 4.231448 4.552020 5.972913 24 H 2.197891 2.945615 4.408441 5.210592 6.519932 25 H 2.169909 3.539314 4.722493 5.067058 6.238748 26 H 1.097834 2.154927 2.816852 3.605147 4.544621 27 H 1.093964 2.166265 2.694182 2.705187 3.816085 6 7 8 9 10 6 H 0.000000 7 H 1.768913 0.000000 8 H 1.764340 1.767974 0.000000 9 H 2.500735 3.083464 2.543697 0.000000 10 H 2.464257 2.520808 3.077476 1.741341 0.000000 11 H 3.725902 2.526059 3.019408 3.054652 2.618917 12 C 4.143610 3.638424 2.921050 2.668231 3.465865 13 H 3.724074 3.279692 2.192744 2.836427 3.750335 14 H 5.115719 4.355654 3.785504 3.730577 4.342209 15 H 4.515305 4.395099 3.453200 2.572528 3.764492 16 C 6.062766 5.286671 5.392685 4.258444 4.187805 17 H 6.300341 5.664335 5.425933 4.322514 4.672189 18 H 6.264414 5.201815 5.467037 4.813873 4.574199 19 H 6.905028 6.184928 6.388407 5.009455 4.814674 20 O 4.984994 4.910663 4.863179 2.744386 2.884549 21 H 5.093979 5.132218 4.744366 2.667195 3.350528 22 C 6.343915 5.788220 6.539415 4.896859 3.909978 23 H 6.418480 6.154169 6.712524 4.727003 3.959757 24 H 7.179451 6.487599 7.165785 5.613546 4.790417 25 H 6.698575 6.111606 7.090588 5.571211 4.325052 26 H 5.302896 4.242139 5.222203 4.411957 3.268232 27 H 4.293643 3.772686 4.699174 3.366376 1.950722 11 12 13 14 15 11 H 0.000000 12 C 2.143200 0.000000 13 H 2.536146 1.094168 0.000000 14 H 2.459854 1.093081 1.763298 0.000000 15 H 3.073324 1.099398 1.759831 1.769718 0.000000 16 C 2.868516 2.937671 3.989947 2.670017 3.170770 17 H 3.336683 2.636854 3.698666 2.228202 2.623732 18 H 2.678279 3.152185 4.068661 2.640186 3.684372 19 H 3.819476 3.984480 5.054190 3.724188 4.076387 20 O 3.363632 3.172371 4.095644 3.687257 2.903683 21 H 3.608797 2.791783 3.705873 3.317050 2.229908 22 C 4.158481 5.196224 6.097309 5.409580 5.386430 23 H 4.672473 5.362436 6.280764 5.692836 5.337725 24 H 4.540763 5.450824 6.428633 5.453804 5.639248 25 H 4.765900 6.073073 6.898383 6.315436 6.341911 26 H 2.467020 4.145927 4.862817 4.259834 4.756282 27 H 2.815572 4.200163 4.825915 4.721829 4.579146 16 17 18 19 20 16 C 0.000000 17 H 1.094800 0.000000 18 H 1.095758 1.769295 0.000000 19 H 1.092730 1.764362 1.776077 0.000000 20 O 2.419232 2.677780 3.380452 2.686598 0.000000 21 H 2.603026 2.446401 3.590903 3.007289 0.971750 22 C 3.142107 4.097196 3.602529 2.753914 2.865978 23 H 3.496183 4.261684 4.208096 3.057734 2.514807 24 H 2.906648 3.854617 3.283587 2.217044 3.313912 25 H 4.138374 5.140447 4.441794 3.759131 3.840847 26 H 2.720613 3.756000 2.582977 2.995106 3.326260 27 H 3.471563 4.323978 3.788692 3.760390 2.695677 21 22 23 24 25 21 H 0.000000 22 C 3.787720 0.000000 23 H 3.418518 1.092835 0.000000 24 H 4.106603 1.094846 1.770133 0.000000 25 H 4.793525 1.095686 1.773718 1.764449 0.000000 26 H 4.070784 2.168549 3.077290 2.517540 2.526262 27 H 3.551982 2.141206 2.526754 3.071187 2.427726 26 27 26 H 0.000000 27 H 1.755328 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 -1.371051 -0.959531 -0.558874 2 6 0 -0.674184 0.301865 0.010304 3 6 0 0.855707 0.293699 -0.345840 4 6 0 1.628265 -0.826246 0.394670 5 6 0 2.973829 -1.189558 -0.246485 6 1 0 3.463753 -1.996179 0.310270 7 1 0 2.839701 -1.534417 -1.279192 8 1 0 3.667614 -0.342365 -0.269586 9 1 0 1.788949 -0.519357 1.436195 10 1 0 1.017868 -1.731314 0.451886 11 1 0 0.912165 0.091681 -1.425410 12 6 0 1.539543 1.651027 -0.095694 13 1 0 2.615708 1.581563 -0.280757 14 1 0 1.146700 2.442283 -0.739445 15 1 0 1.418858 1.978910 0.946709 16 6 0 -1.367579 1.573252 -0.511025 17 1 0 -0.965640 2.471302 -0.030882 18 1 0 -1.234180 1.684895 -1.592886 19 1 0 -2.438257 1.536304 -0.295748 20 8 0 -0.849971 0.234138 1.436163 21 1 0 -0.376398 0.988916 1.823897 22 6 0 -2.815001 -1.184231 -0.093777 23 1 0 -2.868063 -1.200873 0.997642 24 1 0 -3.495510 -0.405962 -0.454183 25 1 0 -3.187517 -2.143244 -0.470677 26 1 0 -1.337207 -0.895295 -1.654304 27 1 0 -0.785963 -1.841606 -0.282517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2400407 1.0414492 0.8611396 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 511.9987563870 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= 2.58D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.009150 0.000972 0.000256 Ang= 1.05 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) = -390.915610477 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000118359 0.000594806 0.001486635 2 6 -0.000257777 -0.000646555 0.000554989 3 6 -0.000612253 -0.000796631 -0.001371202 4 6 -0.000152380 0.000435436 0.000839513 5 6 -0.000452198 0.000298439 -0.000369007 6 1 0.000122559 -0.000231180 0.000039011 7 1 0.000082610 0.000088295 -0.000162579 8 1 0.000212146 0.000078746 0.000345136 9 1 -0.000225323 0.000064767 0.000136224 10 1 0.000090364 -0.000256297 -0.000567574 11 1 0.000914816 0.000414072 -0.000253409 12 6 -0.000259524 -0.000086478 -0.000271797 13 1 -0.000000976 0.000216264 0.000258122 14 1 0.000440068 0.000422705 0.000266118 15 1 0.000109394 -0.000186335 0.000048181 16 6 0.000793645 -0.000005374 -0.000952484 17 1 -0.000419116 -0.000051130 -0.000036298 18 1 0.000078817 0.000977064 -0.000093173 19 1 -0.000316006 0.000152159 -0.000017964 20 8 0.000543990 -0.002047842 0.001181061 21 1 -0.000801370 0.000297895 -0.001519345 22 6 0.000205063 0.000119702 0.000848611 23 1 -0.000271157 -0.000289133 -0.000023465 24 1 -0.000316409 0.000302916 0.000094373 25 1 0.000070670 0.000082700 -0.000222257 26 1 0.000311966 0.000252728 -0.000032451 27 1 0.000226738 -0.000201736 -0.000204970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047842 RMS 0.000537611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001955237 RMS 0.000403693 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 1 3 2 4 5 DE= -1.34D-04 DEPred=-2.37D-04 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 4.2426D-01 7.8497D-01 Trust test= 5.67D-01 RLast= 2.62D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00212 0.00230 0.00230 0.00238 0.00267 Eigenvalues --- 0.00283 0.00522 0.01049 0.03193 0.03218 Eigenvalues --- 0.03276 0.04586 0.04690 0.04696 0.04872 Eigenvalues --- 0.05062 0.05248 0.05283 0.05334 0.05370 Eigenvalues --- 0.05416 0.05469 0.05496 0.05572 0.06764 Eigenvalues --- 0.07209 0.08571 0.08877 0.12434 0.12574 Eigenvalues --- 0.15287 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16029 0.16194 0.16618 0.16788 Eigenvalues --- 0.17363 0.21814 0.22110 0.24521 0.26684 Eigenvalues --- 0.27806 0.28181 0.28251 0.28798 0.28836 Eigenvalues --- 0.29978 0.31969 0.32015 0.32025 0.32073 Eigenvalues --- 0.32103 0.32145 0.32185 0.32202 0.32244 Eigenvalues --- 0.32255 0.32277 0.32289 0.32330 0.32372 Eigenvalues --- 0.32481 0.32678 0.34632 0.42571 0.59086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.37970876D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70987 0.29013 Iteration 1 RMS(Cart)= 0.02431225 RMS(Int)= 0.00029315 Iteration 2 RMS(Cart)= 0.00035088 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92798 -0.00196 -0.00335 0.00022 -0.00314 2.92484 R2 2.89800 -0.00007 -0.00033 0.00039 0.00006 2.89806 R3 2.07460 0.00036 -0.00038 0.00118 0.00080 2.07541 R4 2.06729 0.00035 0.00038 0.00012 0.00050 2.06779 R5 2.96842 -0.00013 -0.00011 -0.00004 -0.00016 2.96826 R6 2.90859 0.00043 0.00088 -0.00031 0.00057 2.90916 R7 2.71790 0.00148 -0.00113 0.00512 0.00399 2.72189 R8 2.92723 -0.00063 -0.00123 0.00018 -0.00105 2.92618 R9 2.07824 0.00087 0.00046 0.00088 0.00134 2.07958 R10 2.91076 0.00039 0.00004 0.00119 0.00123 2.91198 R11 2.89912 -0.00002 0.00010 -0.00027 -0.00017 2.89895 R12 2.07420 0.00012 -0.00039 0.00067 0.00028 2.07448 R13 2.06578 0.00058 0.00043 0.00057 0.00100 2.06678 R14 2.07064 0.00024 -0.00023 0.00063 0.00040 2.07104 R15 2.07302 0.00020 -0.00038 0.00083 0.00045 2.07347 R16 2.06975 0.00041 -0.00013 0.00083 0.00069 2.07045 R17 2.06768 0.00007 -0.00027 0.00031 0.00005 2.06772 R18 2.06562 0.00031 0.00001 0.00022 0.00023 2.06586 R19 2.07756 0.00008 -0.00041 0.00068 0.00028 2.07784 R20 2.06887 0.00001 -0.00018 -0.00008 -0.00026 2.06861 R21 2.07068 0.00088 0.00036 0.00106 0.00143 2.07211 R22 2.06496 0.00030 -0.00011 0.00053 0.00042 2.06538 R23 1.83634 -0.00154 -0.00119 0.00083 -0.00035 1.83599 R24 2.06516 0.00035 -0.00002 0.00049 0.00047 2.06563 R25 2.06896 0.00044 -0.00019 0.00100 0.00080 2.06976 R26 2.07055 0.00022 -0.00009 0.00032 0.00023 2.07078 A1 2.01679 -0.00121 -0.00017 -0.00381 -0.00398 2.01281 A2 1.88078 0.00022 0.00061 -0.00251 -0.00190 1.87888 A3 1.89978 0.00050 0.00017 0.00151 0.00168 1.90146 A4 1.91794 0.00039 0.00015 0.00029 0.00043 1.91837 A5 1.88475 0.00041 -0.00020 0.00378 0.00358 1.88833 A6 1.85746 -0.00023 -0.00060 0.00113 0.00053 1.85799 A7 1.92893 0.00011 -0.00296 -0.00016 -0.00311 1.92581 A8 1.92350 -0.00109 -0.00247 -0.00366 -0.00611 1.91738 A9 1.84510 0.00000 -0.00041 -0.00135 -0.00177 1.84333 A10 1.94579 0.00039 -0.00043 0.00432 0.00391 1.94970 A11 1.92151 -0.00003 0.00361 -0.00157 0.00202 1.92353 A12 1.89613 0.00060 0.00272 0.00214 0.00485 1.90098 A13 1.96180 0.00011 -0.00079 0.00001 -0.00078 1.96102 A14 1.84784 0.00017 0.00267 -0.00170 0.00096 1.84881 A15 1.97251 0.00011 0.00097 0.00094 0.00192 1.97443 A16 1.88689 -0.00006 -0.00219 0.00168 -0.00050 1.88639 A17 1.91565 -0.00021 0.00076 -0.00200 -0.00123 1.91441 A18 1.87391 -0.00013 -0.00160 0.00123 -0.00036 1.87355 A19 1.99200 -0.00039 0.00002 -0.00145 -0.00143 1.99057 A20 1.90126 -0.00012 0.00100 -0.00274 -0.00174 1.89952 A21 1.92318 0.00033 -0.00011 0.00062 0.00051 1.92368 A22 1.91174 0.00035 -0.00043 0.00281 0.00238 1.91412 A23 1.89183 -0.00013 -0.00078 0.00069 -0.00009 1.89174 A24 1.83751 -0.00002 0.00031 0.00024 0.00056 1.83807 A25 1.93279 0.00001 -0.00030 0.00044 0.00013 1.93292 A26 1.93975 -0.00001 0.00010 -0.00011 -0.00001 1.93974 A27 1.96190 0.00012 0.00150 -0.00217 -0.00067 1.96123 A28 1.87715 -0.00001 -0.00046 0.00081 0.00035 1.87749 A29 1.87225 -0.00009 -0.00106 0.00142 0.00036 1.87261 A30 1.87628 -0.00003 0.00011 -0.00023 -0.00012 1.87617 A31 1.93183 0.00027 0.00056 -0.00092 -0.00036 1.93148 A32 1.96350 0.00035 0.00045 0.00126 0.00171 1.96521 A33 1.94771 -0.00010 0.00150 -0.00248 -0.00098 1.94673 A34 1.87531 -0.00049 -0.00265 0.00178 -0.00087 1.87444 A35 1.86217 -0.00015 -0.00023 -0.00084 -0.00106 1.86111 A36 1.87870 0.00006 0.00016 0.00129 0.00145 1.88015 A37 1.94297 0.00010 0.00013 0.00016 0.00030 1.94327 A38 1.94307 0.00060 0.00342 -0.00261 0.00083 1.94389 A39 1.92490 0.00005 -0.00014 -0.00064 -0.00078 1.92412 A40 1.88045 -0.00019 0.00048 -0.00052 -0.00003 1.88042 A41 1.87660 -0.00028 -0.00293 0.00301 0.00008 1.87668 A42 1.89361 -0.00033 -0.00124 0.00082 -0.00041 1.89320 A43 1.87489 0.00034 0.00306 -0.00404 -0.00098 1.87391 A44 1.92926 0.00028 0.00144 -0.00123 0.00020 1.92946 A45 1.96194 0.00001 0.00129 -0.00238 -0.00108 1.96086 A46 1.92201 -0.00014 -0.00004 -0.00091 -0.00095 1.92106 A47 1.88536 -0.00012 -0.00025 0.00019 -0.00005 1.88531 A48 1.88989 -0.00005 -0.00150 0.00280 0.00131 1.89119 A49 1.87300 0.00001 -0.00113 0.00182 0.00069 1.87369 D1 2.97928 0.00025 0.01122 0.00905 0.02027 2.99955 D2 -1.14536 0.00007 0.00700 0.01189 0.01888 -1.12648 D3 0.90051 0.00023 0.00873 0.01180 0.02053 0.92104 D4 -1.15180 0.00008 0.01177 0.00482 0.01659 -1.13520 D5 1.00676 -0.00010 0.00755 0.00765 0.01520 1.02196 D6 3.05262 0.00006 0.00928 0.00757 0.01686 3.06948 D7 0.85584 0.00017 0.01148 0.00560 0.01708 0.87292 D8 3.01440 -0.00001 0.00725 0.00843 0.01568 3.03008 D9 -1.22292 0.00015 0.00898 0.00835 0.01734 -1.20558 D10 -0.96081 -0.00020 0.00150 -0.01684 -0.01533 -0.97614 D11 1.14739 -0.00014 0.00310 -0.01908 -0.01599 1.13140 D12 -3.04835 -0.00022 0.00248 -0.01896 -0.01647 -3.06482 D13 -3.09322 0.00009 0.00070 -0.01097 -0.01027 -3.10349 D14 -0.98502 0.00015 0.00230 -0.01322 -0.01092 -0.99595 D15 1.10243 0.00007 0.00168 -0.01309 -0.01141 1.09102 D16 1.17066 -0.00006 0.00145 -0.01458 -0.01313 1.15753 D17 -3.00433 -0.00001 0.00304 -0.01683 -0.01379 -3.01811 D18 -0.91688 -0.00009 0.00243 -0.01670 -0.01427 -0.93115 D19 -1.18943 -0.00062 -0.01762 -0.00687 -0.02449 -1.21393 D20 0.86702 -0.00052 -0.01905 -0.00588 -0.02493 0.84209 D21 2.91353 -0.00051 -0.01878 -0.00494 -0.02373 2.88980 D22 2.94812 0.00042 -0.01210 -0.00508 -0.01718 2.93095 D23 -1.27861 0.00052 -0.01353 -0.00409 -0.01761 -1.29622 D24 0.76790 0.00053 -0.01327 -0.00315 -0.01641 0.75149 D25 0.84242 -0.00057 -0.01773 -0.00956 -0.02729 0.81513 D26 2.89887 -0.00047 -0.01917 -0.00857 -0.02773 2.87114 D27 -1.33780 -0.00046 -0.01890 -0.00763 -0.02653 -1.36433 D28 3.02655 -0.00019 -0.00003 -0.02117 -0.02119 3.00536 D29 -1.15807 0.00004 0.00303 -0.02349 -0.02047 -1.17854 D30 0.94495 0.00006 0.00364 -0.02461 -0.02097 0.92398 D31 -1.10791 -0.00055 -0.00582 -0.02097 -0.02679 -1.13470 D32 0.99066 -0.00032 -0.00276 -0.02330 -0.02607 0.96459 D33 3.09368 -0.00030 -0.00215 -0.02441 -0.02657 3.06711 D34 1.01260 0.00006 0.00029 -0.01875 -0.01846 0.99414 D35 3.11116 0.00029 0.00334 -0.02108 -0.01773 3.09343 D36 -1.06900 0.00031 0.00395 -0.02219 -0.01823 -1.08723 D37 3.08515 0.00083 -0.01617 0.05392 0.03775 3.12290 D38 1.00148 0.00071 -0.01432 0.05573 0.04140 1.04288 D39 -1.13382 -0.00015 -0.01792 0.04999 0.03208 -1.10174 D40 2.79792 -0.00006 0.00508 -0.02013 -0.01505 2.78287 D41 -1.34278 0.00004 0.00529 -0.01955 -0.01426 -1.35704 D42 0.66480 0.00013 0.00618 -0.02047 -0.01429 0.65051 D43 0.76473 -0.00030 0.00363 -0.01910 -0.01547 0.74927 D44 2.90722 -0.00020 0.00384 -0.01852 -0.01468 2.89254 D45 -1.36839 -0.00011 0.00473 -0.01944 -0.01471 -1.38310 D46 -1.27416 0.00000 0.00636 -0.02043 -0.01407 -1.28823 D47 0.86832 0.00010 0.00657 -0.01986 -0.01328 0.85504 D48 2.87591 0.00020 0.00746 -0.02078 -0.01332 2.86259 D49 3.06422 -0.00003 0.00415 -0.02181 -0.01766 3.04656 D50 -1.12076 -0.00022 0.00147 -0.01933 -0.01786 -1.13862 D51 0.99310 0.00004 0.00309 -0.01855 -0.01547 0.97763 D52 0.85917 -0.00010 0.00386 -0.02096 -0.01710 0.84207 D53 2.95737 -0.00029 0.00117 -0.01847 -0.01730 2.94007 D54 -1.21195 -0.00003 0.00279 -0.01770 -0.01490 -1.22686 D55 -1.18785 0.00015 0.00695 -0.02259 -0.01564 -1.20349 D56 0.91035 -0.00004 0.00427 -0.02010 -0.01583 0.89452 D57 3.02421 0.00022 0.00589 -0.01933 -0.01344 3.01077 D58 -3.12498 -0.00011 0.01064 -0.02717 -0.01653 -3.14151 D59 -1.03961 -0.00011 0.00993 -0.02594 -0.01601 -1.05562 D60 1.06432 -0.00007 0.01119 -0.02782 -0.01663 1.04769 D61 1.02145 0.00006 0.00965 -0.02470 -0.01506 1.00639 D62 3.10682 0.00005 0.00894 -0.02348 -0.01454 3.09227 D63 -1.07244 0.00009 0.01020 -0.02536 -0.01516 -1.08760 D64 -0.97477 -0.00004 0.00992 -0.02684 -0.01693 -0.99170 D65 1.11060 -0.00004 0.00921 -0.02562 -0.01641 1.09419 D66 -3.06865 -0.00001 0.01047 -0.02750 -0.01703 -3.08568 Item Value Threshold Converged? Maximum Force 0.001955 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.085807 0.001800 NO RMS Displacement 0.024338 0.001200 NO Predicted change in Energy=-1.054926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020176 -0.009827 0.017772 2 6 0 -0.004704 0.018369 1.565076 3 6 0 1.459047 0.014740 2.134839 4 6 0 2.176601 -1.338325 1.906619 5 6 0 3.706772 -1.254059 1.976004 6 1 0 4.157872 -2.238528 1.807377 7 1 0 4.100710 -0.573672 1.210621 8 1 0 4.060977 -0.895854 2.948958 9 1 0 1.812392 -2.061998 2.647391 10 1 0 1.897721 -1.754839 0.934557 11 1 0 2.003529 0.789046 1.573576 12 6 0 1.528733 0.394174 3.626723 13 1 0 2.549581 0.285944 4.005422 14 1 0 1.218775 1.425888 3.812700 15 1 0 0.894282 -0.261713 4.240142 16 6 0 -0.802685 1.241086 2.053054 17 1 0 -0.953387 1.211740 3.136895 18 1 0 -0.285518 2.177672 1.812880 19 1 0 -1.789651 1.260337 1.583933 20 8 0 -0.696772 -1.180320 1.963615 21 1 0 -0.712026 -1.197053 2.934914 22 6 0 -1.343146 -0.205328 -0.656785 23 1 0 -1.823654 -1.117497 -0.293620 24 1 0 -2.023464 0.632817 -0.471575 25 1 0 -1.217004 -0.290268 -1.741989 26 1 0 0.476067 0.928657 -0.325128 27 1 0 0.683280 -0.815252 -0.312252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547761 0.000000 3 C 2.559868 1.570735 0.000000 4 C 3.159560 2.591401 1.548468 0.000000 5 C 4.355890 3.944995 2.585991 1.534059 0.000000 6 H 5.028949 4.741238 3.531021 2.178451 1.095950 7 H 4.288539 4.163000 2.859858 2.184331 1.097234 8 H 5.070006 4.390978 2.874371 2.198437 1.095633 9 H 3.786600 2.966677 2.168041 1.097768 2.166149 10 H 2.722267 2.676012 2.182778 1.093693 2.146639 11 H 2.644316 2.151049 1.100467 2.160227 2.690217 12 C 3.932364 2.596737 1.540956 2.525875 3.191458 13 H 4.731460 3.542775 2.182177 2.679988 2.798078 14 H 4.230768 2.920586 2.205513 3.491626 4.092152 15 H 4.319249 2.835947 2.197199 2.872066 3.744486 16 C 2.526708 1.539459 2.574111 3.943469 5.154308 17 H 3.488406 2.189691 2.873459 4.220573 5.398604 18 H 2.846228 2.191541 2.797399 4.293374 5.267046 19 H 2.709548 2.174598 3.522648 4.752718 6.056945 20 O 2.381254 1.440363 2.470838 2.878278 4.404179 21 H 3.233472 1.963164 2.611919 3.069449 4.522006 22 C 1.533589 2.603485 3.961551 4.499261 5.790776 23 H 2.173387 2.837873 4.237393 4.570761 5.979587 24 H 2.197480 2.932728 4.393552 5.213613 6.510496 25 H 2.169337 3.535761 4.720601 5.091888 6.244673 26 H 1.098257 2.152356 2.802309 3.607177 4.527353 27 H 1.094227 2.166243 2.697954 2.725253 3.817090 6 7 8 9 10 6 H 0.000000 7 H 1.769500 0.000000 8 H 1.765041 1.768387 0.000000 9 H 2.497611 3.084772 2.550876 0.000000 10 H 2.470639 2.514861 3.078205 1.742248 0.000000 11 H 3.723180 2.527233 2.993937 3.052551 2.625051 12 C 4.141681 3.659145 2.921609 2.659387 3.464415 13 H 3.713618 3.309962 2.190224 2.810788 3.744320 14 H 5.107599 4.367448 3.770232 3.725007 4.343006 15 H 4.525170 4.422272 3.478110 2.573093 3.763404 16 C 6.064256 5.295878 5.387427 4.254672 4.185546 17 H 6.308482 5.695799 5.442529 4.313527 4.666873 18 H 6.264709 5.212639 5.443276 4.803378 4.582862 19 H 6.903986 6.180558 6.382970 5.014337 4.807254 20 O 4.971095 4.893960 4.867032 2.746054 2.849636 21 H 5.106067 5.150166 4.782518 2.683932 3.335166 22 C 6.361384 5.767014 6.533204 4.931757 3.928940 23 H 6.438133 6.136495 6.722523 4.771002 3.970297 24 H 7.186597 6.464589 7.145440 5.630611 4.801437 25 H 6.729266 6.089032 7.087228 5.619869 4.360089 26 H 5.304182 4.213497 5.186527 4.423309 3.287713 27 H 4.311768 3.749178 4.695831 3.404227 1.977934 11 12 13 14 15 11 H 0.000000 12 C 2.144008 0.000000 13 H 2.542668 1.094193 0.000000 14 H 2.456641 1.093204 1.762856 0.000000 15 H 3.073288 1.099544 1.759271 1.770876 0.000000 16 C 2.882547 2.937550 3.995213 2.686411 3.149834 17 H 3.371348 2.658809 3.725886 2.284921 2.608084 18 H 2.687989 3.124484 4.052612 2.612922 3.637875 19 H 3.822360 3.991854 5.063791 3.747724 4.071312 20 O 3.364841 3.193404 4.105814 3.725689 2.925383 21 H 3.629335 2.834009 3.739432 3.373177 2.271279 22 C 4.142888 5.191872 6.093508 5.403758 5.384158 23 H 4.665689 5.375196 6.290993 5.708507 5.354861 24 H 4.519261 5.428730 6.409100 5.431031 5.613707 25 H 4.746548 6.068822 6.895789 6.303394 6.343834 26 H 2.440842 4.124428 4.844193 4.233259 4.736410 27 H 2.805918 4.206308 4.830944 4.724902 4.590775 16 17 18 19 20 16 C 0.000000 17 H 1.094661 0.000000 18 H 1.096513 1.769771 0.000000 19 H 1.092953 1.764479 1.776608 0.000000 20 O 2.425371 2.676637 3.386438 2.700991 0.000000 21 H 2.594305 2.429267 3.581849 3.004196 0.971563 22 C 3.118884 4.068414 3.591171 2.714472 2.869652 23 H 3.480254 4.236878 4.202540 3.029927 2.523672 24 H 2.869503 3.808054 3.259719 2.161843 3.313266 25 H 4.113278 5.111655 4.426678 3.714035 3.846340 26 H 2.718192 3.756205 2.590584 2.981275 3.325910 27 H 3.468615 4.322498 3.796360 3.744192 2.686520 21 22 23 24 25 21 H 0.000000 22 C 3.779170 0.000000 23 H 3.415476 1.093082 0.000000 24 H 4.083193 1.095272 1.770647 0.000000 25 H 4.790687 1.095808 1.774854 1.765336 0.000000 26 H 4.069163 2.169206 3.078385 2.521234 2.521856 27 H 3.554819 2.144088 2.525157 3.073882 2.435330 26 27 26 H 0.000000 27 H 1.756224 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 -1.366118 -0.958992 -0.561814 2 6 0 -0.672236 0.296705 0.018976 3 6 0 0.855691 0.293835 -0.345219 4 6 0 1.638094 -0.811578 0.405554 5 6 0 2.972572 -1.188460 -0.250545 6 1 0 3.479451 -1.972724 0.323135 7 1 0 2.819632 -1.568864 -1.268300 8 1 0 3.659695 -0.337638 -0.316687 9 1 0 1.813838 -0.482441 1.437967 10 1 0 1.027960 -1.715294 0.490392 11 1 0 0.908868 0.077939 -1.422989 12 6 0 1.535117 1.657760 -0.115798 13 1 0 2.613136 1.586168 -0.289025 14 1 0 1.148549 2.436422 -0.778631 15 1 0 1.405041 2.004502 0.919502 16 6 0 -1.376901 1.566712 -0.491382 17 1 0 -0.995933 2.462319 0.009650 18 1 0 -1.230068 1.699250 -1.569906 19 1 0 -2.450076 1.509634 -0.292423 20 8 0 -0.843697 0.209116 1.446413 21 1 0 -0.400932 0.979426 1.839497 22 6 0 -2.816538 -1.173956 -0.112405 23 1 0 -2.879341 -1.207219 0.978364 24 1 0 -3.484049 -0.380939 -0.466205 25 1 0 -3.196488 -2.122170 -0.509045 26 1 0 -1.320348 -0.888301 -1.656837 27 1 0 -0.787456 -1.845153 -0.283964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2444797 1.0396150 0.8621704 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 511.9807470392 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= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001128 -0.000305 -0.000895 Ang= -0.17 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) = -390.915716262 A.U. after 10 cycles NFock= 10 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 -0.000291768 0.000746321 0.001061180 2 6 -0.000183716 -0.000881815 0.000101736 3 6 -0.000623886 -0.000222141 -0.000651032 4 6 -0.000337965 0.000291477 0.000236219 5 6 -0.000310492 0.000163824 -0.000147447 6 1 0.000117949 -0.000079567 0.000034897 7 1 -0.000022512 -0.000001858 -0.000026430 8 1 0.000185369 -0.000000223 0.000154292 9 1 0.000050838 0.000003934 0.000016207 10 1 -0.000061549 -0.000208350 -0.000381527 11 1 0.000520582 0.000169067 -0.000026936 12 6 -0.000452535 -0.000483212 -0.000312215 13 1 0.000099118 0.000301463 0.000208436 14 1 0.000067040 0.000389199 0.000137275 15 1 0.000045852 -0.000063122 -0.000051961 16 6 0.000930477 -0.000251365 -0.000413692 17 1 -0.000165508 0.000074526 0.000325566 18 1 -0.000122558 0.000375726 -0.000081173 19 1 -0.000137734 0.000287531 0.000530221 20 8 0.000827074 -0.000185186 0.001148893 21 1 -0.000573670 0.000156979 -0.001244688 22 6 0.000490490 -0.000033837 0.000287578 23 1 -0.000204517 -0.000149335 -0.000106702 24 1 -0.000067255 -0.000077010 -0.000326994 25 1 -0.000142184 -0.000025242 -0.000162236 26 1 0.000136732 -0.000021640 -0.000142337 27 1 0.000226327 -0.000276143 -0.000167131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244688 RMS 0.000381320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238355 RMS 0.000257003 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 1 3 2 4 5 6 DE= -1.06D-04 DEPred=-1.05D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 7.1352D-01 4.7131D-01 Trust test= 1.00D+00 RLast= 1.57D-01 DXMaxT set to 4.71D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00164 0.00230 0.00231 0.00258 0.00276 Eigenvalues --- 0.00338 0.00541 0.00681 0.03209 0.03282 Eigenvalues --- 0.03371 0.04585 0.04696 0.04741 0.04876 Eigenvalues --- 0.05022 0.05223 0.05299 0.05368 0.05373 Eigenvalues --- 0.05448 0.05469 0.05535 0.05576 0.07002 Eigenvalues --- 0.07169 0.08577 0.08886 0.12405 0.12543 Eigenvalues --- 0.15886 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16110 0.16258 0.16621 0.17062 Eigenvalues --- 0.18785 0.21765 0.23987 0.24674 0.27405 Eigenvalues --- 0.27931 0.28218 0.28336 0.28796 0.28858 Eigenvalues --- 0.30161 0.31871 0.32003 0.32035 0.32073 Eigenvalues --- 0.32098 0.32141 0.32161 0.32190 0.32235 Eigenvalues --- 0.32255 0.32274 0.32287 0.32326 0.32353 Eigenvalues --- 0.32609 0.32974 0.34249 0.43066 0.59049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.34486556D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04808 0.00461 -0.05268 Iteration 1 RMS(Cart)= 0.02530894 RMS(Int)= 0.00045922 Iteration 2 RMS(Cart)= 0.00051297 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92484 -0.00045 0.00046 -0.00196 -0.00150 2.92335 R2 2.89806 0.00011 0.00006 0.00061 0.00067 2.89874 R3 2.07541 0.00008 0.00011 0.00103 0.00114 2.07654 R4 2.06779 0.00039 -0.00005 0.00122 0.00118 2.06897 R5 2.96826 -0.00096 0.00001 -0.00361 -0.00359 2.96467 R6 2.90916 0.00024 -0.00013 0.00068 0.00055 2.90970 R7 2.72189 -0.00012 0.00040 0.00385 0.00425 2.72614 R8 2.92618 -0.00032 0.00017 -0.00120 -0.00102 2.92516 R9 2.07958 0.00039 -0.00002 0.00189 0.00187 2.08145 R10 2.91198 0.00001 0.00005 0.00096 0.00102 2.91300 R11 2.89895 -0.00001 -0.00003 -0.00027 -0.00030 2.89865 R12 2.07448 -0.00001 0.00008 0.00032 0.00040 2.07488 R13 2.06678 0.00043 -0.00003 0.00172 0.00169 2.06847 R14 2.07104 0.00011 0.00006 0.00069 0.00075 2.07179 R15 2.07347 0.00001 0.00009 0.00053 0.00062 2.07410 R16 2.07045 0.00020 0.00006 0.00114 0.00120 2.07164 R17 2.06772 0.00013 0.00005 0.00050 0.00055 2.06828 R18 2.06586 0.00037 0.00001 0.00120 0.00121 2.06707 R19 2.07784 -0.00002 0.00009 0.00034 0.00042 2.07826 R20 2.06861 0.00034 0.00002 0.00086 0.00088 2.06949 R21 2.07211 0.00028 0.00000 0.00165 0.00165 2.07376 R22 2.06538 -0.00010 0.00004 -0.00002 0.00002 2.06540 R23 1.83599 -0.00124 0.00020 -0.00140 -0.00120 1.83479 R24 2.06563 0.00018 0.00003 0.00081 0.00083 2.06646 R25 2.06976 -0.00007 0.00007 0.00042 0.00049 2.07026 R26 2.07078 0.00015 0.00003 0.00057 0.00059 2.07137 A1 2.01281 0.00074 -0.00016 0.00083 0.00067 2.01347 A2 1.87888 -0.00012 -0.00020 0.00006 -0.00015 1.87874 A3 1.90146 -0.00025 0.00005 -0.00154 -0.00149 1.89996 A4 1.91837 -0.00014 -0.00001 0.00194 0.00193 1.92030 A5 1.88833 -0.00033 0.00021 -0.00055 -0.00034 1.88799 A6 1.85799 0.00006 0.00013 -0.00090 -0.00077 1.85723 A7 1.92581 -0.00029 0.00039 -0.00450 -0.00411 1.92170 A8 1.91738 0.00058 0.00016 0.00031 0.00045 1.91783 A9 1.84333 -0.00014 -0.00001 -0.00044 -0.00045 1.84288 A10 1.94970 -0.00052 0.00027 -0.00136 -0.00110 1.94859 A11 1.92353 0.00025 -0.00056 0.00044 -0.00013 1.92341 A12 1.90098 0.00015 -0.00026 0.00575 0.00549 1.90648 A13 1.96102 -0.00003 0.00011 -0.00054 -0.00044 1.96058 A14 1.84881 0.00028 -0.00044 0.00213 0.00169 1.85050 A15 1.97443 -0.00045 -0.00008 -0.00224 -0.00232 1.97210 A16 1.88639 -0.00019 0.00037 0.00025 0.00062 1.88701 A17 1.91441 0.00041 -0.00020 0.00013 -0.00007 1.91435 A18 1.87355 -0.00003 0.00027 0.00049 0.00077 1.87432 A19 1.99057 -0.00028 -0.00007 -0.00260 -0.00267 1.98790 A20 1.89952 0.00010 -0.00027 -0.00138 -0.00164 1.89788 A21 1.92368 0.00014 0.00004 0.00111 0.00115 1.92484 A22 1.91412 0.00009 0.00019 0.00266 0.00285 1.91697 A23 1.89174 0.00001 0.00014 -0.00005 0.00008 1.89182 A24 1.83807 -0.00004 -0.00003 0.00055 0.00051 1.83858 A25 1.93292 0.00009 0.00006 0.00081 0.00087 1.93379 A26 1.93974 -0.00009 -0.00002 -0.00063 -0.00065 1.93908 A27 1.96123 0.00017 -0.00030 -0.00036 -0.00067 1.96056 A28 1.87749 -0.00002 0.00010 0.00035 0.00045 1.87794 A29 1.87261 -0.00014 0.00021 0.00015 0.00036 1.87297 A30 1.87617 -0.00003 -0.00003 -0.00028 -0.00031 1.87586 A31 1.93148 0.00033 -0.00012 0.00115 0.00103 1.93251 A32 1.96521 0.00007 0.00000 0.00123 0.00123 1.96643 A33 1.94673 -0.00012 -0.00032 -0.00208 -0.00240 1.94434 A34 1.87444 -0.00030 0.00044 -0.00147 -0.00103 1.87341 A35 1.86111 -0.00005 -0.00001 -0.00046 -0.00047 1.86063 A36 1.88015 0.00005 0.00004 0.00157 0.00161 1.88177 A37 1.94327 -0.00003 -0.00001 -0.00068 -0.00069 1.94258 A38 1.94389 0.00026 -0.00058 0.00058 -0.00001 1.94388 A39 1.92412 0.00067 -0.00001 0.00357 0.00355 1.92768 A40 1.88042 -0.00013 -0.00009 -0.00135 -0.00144 1.87898 A41 1.87668 -0.00044 0.00054 -0.00159 -0.00105 1.87563 A42 1.89320 -0.00038 0.00020 -0.00072 -0.00052 1.89269 A43 1.87391 0.00033 -0.00060 -0.00072 -0.00133 1.87259 A44 1.92946 0.00021 -0.00025 0.00082 0.00057 1.93004 A45 1.96086 0.00031 -0.00029 0.00045 0.00016 1.96102 A46 1.92106 0.00009 -0.00004 -0.00081 -0.00085 1.92021 A47 1.88531 -0.00017 0.00004 0.00007 0.00011 1.88542 A48 1.89119 -0.00020 0.00033 0.00045 0.00078 1.89198 A49 1.87369 -0.00027 0.00024 -0.00101 -0.00077 1.87292 D1 2.99955 0.00000 -0.00106 -0.01773 -0.01880 2.98075 D2 -1.12648 -0.00045 -0.00036 -0.02231 -0.02267 -1.14915 D3 0.92104 -0.00006 -0.00060 -0.01563 -0.01623 0.90481 D4 -1.13520 0.00023 -0.00134 -0.01459 -0.01593 -1.15113 D5 1.02196 -0.00022 -0.00064 -0.01917 -0.01981 1.00215 D6 3.06948 0.00017 -0.00087 -0.01249 -0.01337 3.05611 D7 0.87292 0.00011 -0.00126 -0.01641 -0.01767 0.85525 D8 3.03008 -0.00034 -0.00056 -0.02098 -0.02154 3.00854 D9 -1.20558 0.00005 -0.00080 -0.01431 -0.01511 -1.22069 D10 -0.97614 0.00007 -0.00101 -0.00079 -0.00180 -0.97794 D11 1.13140 0.00021 -0.00133 0.00018 -0.00115 1.13025 D12 -3.06482 0.00013 -0.00124 -0.00135 -0.00260 -3.06742 D13 -3.10349 -0.00019 -0.00062 -0.00299 -0.00361 -3.10709 D14 -0.99595 -0.00005 -0.00094 -0.00202 -0.00296 -0.99890 D15 1.09102 -0.00013 -0.00085 -0.00355 -0.00440 1.08662 D16 1.15753 0.00001 -0.00089 -0.00265 -0.00355 1.15398 D17 -3.01811 0.00015 -0.00122 -0.00168 -0.00290 -3.02101 D18 -0.93115 0.00006 -0.00113 -0.00321 -0.00434 -0.93549 D19 -1.21393 0.00020 0.00202 -0.01044 -0.00842 -1.22234 D20 0.84209 0.00014 0.00226 -0.00912 -0.00685 0.83523 D21 2.88980 0.00003 0.00227 -0.00839 -0.00612 2.88368 D22 2.93095 0.00002 0.00137 -0.00670 -0.00533 2.92562 D23 -1.29622 -0.00005 0.00161 -0.00538 -0.00377 -1.29999 D24 0.75149 -0.00015 0.00162 -0.00465 -0.00304 0.74845 D25 0.81513 0.00000 0.00191 -0.01338 -0.01147 0.80366 D26 2.87114 -0.00006 0.00215 -0.01206 -0.00991 2.86123 D27 -1.36433 -0.00017 0.00216 -0.01134 -0.00918 -1.37351 D28 3.00536 0.00022 -0.00101 0.02177 0.02076 3.02612 D29 -1.17854 0.00021 -0.00153 0.01999 0.01846 -1.16008 D30 0.92398 0.00036 -0.00167 0.02186 0.02019 0.94417 D31 -1.13470 -0.00009 -0.00023 0.01531 0.01508 -1.11962 D32 0.96459 -0.00010 -0.00075 0.01352 0.01277 0.97736 D33 3.06711 0.00005 -0.00089 0.01539 0.01451 3.08162 D34 0.99414 -0.00001 -0.00094 0.01890 0.01796 1.01210 D35 3.09343 -0.00002 -0.00146 0.01712 0.01565 3.10909 D36 -1.08723 0.00012 -0.00159 0.01899 0.01739 -1.06984 D37 3.12290 0.00001 0.00475 0.06033 0.06508 -3.09520 D38 1.04288 0.00031 0.00459 0.06570 0.07030 1.11318 D39 -1.10174 0.00069 0.00480 0.06332 0.06812 -1.03362 D40 2.78287 0.00011 -0.00165 -0.02883 -0.03048 2.75239 D41 -1.35704 0.00011 -0.00165 -0.02822 -0.02987 -1.38691 D42 0.65051 0.00019 -0.00181 -0.02774 -0.02955 0.62096 D43 0.74927 -0.00011 -0.00140 -0.03129 -0.03269 0.71658 D44 2.89254 -0.00011 -0.00140 -0.03068 -0.03208 2.86046 D45 -1.38310 -0.00002 -0.00157 -0.03020 -0.03176 -1.41486 D46 -1.28823 -0.00018 -0.00183 -0.03209 -0.03392 -1.32215 D47 0.85504 -0.00019 -0.00183 -0.03148 -0.03331 0.82173 D48 2.86259 -0.00010 -0.00199 -0.03100 -0.03299 2.82959 D49 3.04656 0.00006 -0.00160 -0.00157 -0.00317 3.04338 D50 -1.13862 -0.00005 -0.00113 -0.00181 -0.00294 -1.14156 D51 0.97763 -0.00002 -0.00130 -0.00041 -0.00171 0.97592 D52 0.84207 0.00011 -0.00152 0.00074 -0.00079 0.84128 D53 2.94007 0.00000 -0.00104 0.00050 -0.00055 2.93953 D54 -1.22686 0.00003 -0.00122 0.00190 0.00067 -1.22618 D55 -1.20349 0.00013 -0.00201 0.00009 -0.00192 -1.20541 D56 0.89452 0.00002 -0.00154 -0.00015 -0.00168 0.89283 D57 3.01077 0.00005 -0.00172 0.00125 -0.00046 3.01031 D58 -3.14151 0.00001 -0.00273 -0.02061 -0.02334 3.11834 D59 -1.05562 -0.00001 -0.00257 -0.02005 -0.02263 -1.07825 D60 1.04769 0.00001 -0.00283 -0.02112 -0.02395 1.02374 D61 1.00639 0.00001 -0.00248 -0.01898 -0.02146 0.98493 D62 3.09227 -0.00001 -0.00232 -0.01843 -0.02075 3.07153 D63 -1.08760 0.00001 -0.00258 -0.01949 -0.02207 -1.10967 D64 -0.99170 0.00000 -0.00261 -0.02101 -0.02362 -1.01532 D65 1.09419 -0.00002 -0.00246 -0.02045 -0.02291 1.07128 D66 -3.08568 0.00000 -0.00272 -0.02151 -0.02423 -3.10992 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.118919 0.001800 NO RMS Displacement 0.025381 0.001200 NO Predicted change in Energy=-6.519109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030868 0.000934 0.023513 2 6 0 -0.003385 0.020001 1.569984 3 6 0 1.457473 0.012441 2.141888 4 6 0 2.170010 -1.343276 1.917393 5 6 0 3.700960 -1.253223 1.948028 6 1 0 4.152003 -2.242586 1.807686 7 1 0 4.074556 -0.601658 1.147692 8 1 0 4.075909 -0.855570 2.898336 9 1 0 1.823336 -2.054341 2.678813 10 1 0 1.868611 -1.776148 0.958277 11 1 0 2.007290 0.785241 1.581813 12 6 0 1.521719 0.391869 3.634574 13 1 0 2.540039 0.278806 4.019463 14 1 0 1.215912 1.425538 3.820334 15 1 0 0.881193 -0.263078 4.243066 16 6 0 -0.799286 1.243169 2.061130 17 1 0 -0.938100 1.217580 3.147120 18 1 0 -0.285424 2.180584 1.813236 19 1 0 -1.791845 1.261571 1.603902 20 8 0 -0.696273 -1.184582 1.957298 21 1 0 -0.769480 -1.176799 2.925431 22 6 0 -1.324576 -0.215924 -0.661128 23 1 0 -1.790274 -1.140075 -0.307769 24 1 0 -2.022145 0.608008 -0.474776 25 1 0 -1.189300 -0.289598 -1.746372 26 1 0 0.474270 0.948899 -0.311520 27 1 0 0.710445 -0.791844 -0.305689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546968 0.000000 3 C 2.553987 1.568834 0.000000 4 C 3.157469 2.588989 1.547926 0.000000 5 C 4.329694 3.935250 2.583161 1.533902 0.000000 6 H 5.020001 4.737410 3.529494 2.179240 1.096346 7 H 4.240084 4.146613 2.866124 2.183971 1.097565 8 H 5.035927 4.378559 2.860395 2.198307 1.096266 9 H 3.806273 2.978138 2.166502 1.097979 2.168251 10 H 2.721967 2.665466 2.183808 1.094588 2.147222 11 H 2.636225 2.151406 1.101455 2.160943 2.675439 12 C 3.926223 2.593600 1.541494 2.525810 3.209339 13 H 4.726602 3.540612 2.183618 2.680815 2.825898 14 H 4.224888 2.919982 2.207346 3.492537 4.105698 15 H 4.312468 2.829837 2.196123 2.869953 3.768112 16 C 2.526695 1.539748 2.571804 3.940441 5.147522 17 H 3.489419 2.189805 2.863847 4.210767 5.391064 18 H 2.837961 2.192451 2.801170 4.296230 5.263123 19 H 2.721970 2.177438 3.522474 4.751821 6.050911 20 O 2.381954 1.442610 2.470943 2.870950 4.397779 21 H 3.232451 1.963789 2.643398 3.111987 4.576680 22 C 1.533946 2.603664 3.955863 4.486851 5.756709 23 H 2.174444 2.839842 4.228117 4.547141 5.937599 24 H 2.198111 2.932948 4.394243 5.206164 6.487533 25 H 2.169266 3.535600 4.713301 5.081179 6.204177 26 H 1.098859 2.151991 2.804078 3.619068 4.512918 27 H 1.094850 2.164901 2.682454 2.715971 3.772969 6 7 8 9 10 6 H 0.000000 7 H 1.770378 0.000000 8 H 1.766104 1.768962 0.000000 9 H 2.493389 3.085873 2.561119 0.000000 10 H 2.480512 2.506291 3.079522 1.743470 0.000000 11 H 3.717331 2.526963 2.950369 3.049668 2.639838 12 C 4.146838 3.699818 2.936330 2.643557 3.461675 13 H 3.721264 3.372985 2.214189 2.784705 3.747601 14 H 5.111410 4.407310 3.772680 3.712357 4.343752 15 H 4.532959 4.460217 3.516469 2.557956 3.748895 16 C 6.060527 5.290755 5.373373 4.258315 4.177348 17 H 6.298887 5.695090 5.431402 4.307006 4.650921 18 H 6.265399 5.214715 5.423735 4.809437 4.585472 19 H 6.902896 6.172067 6.370901 5.021976 4.800366 20 O 4.964628 4.874020 4.875194 2.761429 2.815426 21 H 5.158125 5.191901 4.856101 2.748381 3.344913 22 C 6.339978 5.707123 6.499551 4.944121 3.905537 23 H 6.403228 6.066671 6.691199 4.776372 3.923634 24 H 7.173257 6.423819 7.120828 5.641006 4.782867 25 H 6.706341 6.015079 7.043867 5.636715 4.344627 26 H 5.310587 4.182773 5.150833 4.447642 3.313978 27 H 4.291308 3.669568 4.647169 3.426321 1.976819 11 12 13 14 15 11 H 0.000000 12 C 2.145775 0.000000 13 H 2.546063 1.094486 0.000000 14 H 2.459113 1.093845 1.762940 0.000000 15 H 3.073977 1.099768 1.759376 1.772615 0.000000 16 C 2.883802 2.930444 3.989506 2.681246 3.139050 17 H 3.363395 2.640098 3.706714 2.266326 2.589068 18 H 2.693896 3.127705 4.058010 2.617737 3.638208 19 H 3.828943 3.982426 5.056282 3.739794 4.053995 20 O 3.366073 3.196551 4.107036 3.733642 2.926141 21 H 3.655867 2.865867 3.777382 3.393346 2.301254 22 C 4.139378 5.188821 6.089987 5.406661 5.377617 23 H 4.658203 5.371984 6.284089 5.714959 5.349388 24 H 4.527395 5.430694 6.412494 5.440711 5.607690 25 H 4.738173 6.063712 6.890277 6.301980 6.337272 26 H 2.441648 4.120569 4.844981 4.224859 4.730616 27 H 2.780588 4.193449 4.816705 4.711300 4.582567 16 17 18 19 20 16 C 0.000000 17 H 1.095125 0.000000 18 H 1.097385 1.769918 0.000000 19 H 1.092964 1.764182 1.776995 0.000000 20 O 2.432153 2.691568 3.393213 2.703485 0.000000 21 H 2.569854 2.410525 3.569777 2.955895 0.970928 22 C 3.132981 4.087426 3.597994 2.744393 2.861681 23 H 3.503369 4.268606 4.217821 3.069592 2.515819 24 H 2.886110 3.829472 3.274781 2.191138 3.299439 25 H 4.122931 5.126495 4.426014 3.740792 3.842036 26 H 2.708875 3.745553 2.570752 2.983602 3.327078 27 H 3.467333 4.321733 3.783772 3.758259 2.693363 21 22 23 24 25 21 H 0.000000 22 C 3.754307 0.000000 23 H 3.390715 1.093524 0.000000 24 H 4.039320 1.095533 1.771285 0.000000 25 H 4.773795 1.096121 1.775968 1.765300 0.000000 26 H 4.067352 2.171378 3.080907 2.524865 2.521932 27 H 3.574703 2.144605 2.524849 3.074934 2.436566 26 27 26 H 0.000000 27 H 1.756702 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 -1.356733 -0.954596 -0.569931 2 6 0 -0.670386 0.301163 0.017526 3 6 0 0.856868 0.298610 -0.341261 4 6 0 1.637868 -0.800452 0.419118 5 6 0 2.954142 -1.206979 -0.255430 6 1 0 3.475576 -1.968785 0.335953 7 1 0 2.773511 -1.627482 -1.253026 8 1 0 3.640165 -0.360199 -0.374317 9 1 0 1.835498 -0.450043 1.440741 10 1 0 1.018204 -1.695322 0.534652 11 1 0 0.915749 0.077457 -1.418679 12 6 0 1.531051 1.666120 -0.114109 13 1 0 2.610802 1.597879 -0.279579 14 1 0 1.147120 2.441719 -0.783093 15 1 0 1.392924 2.014870 0.919712 16 6 0 -1.372664 1.571006 -0.497379 17 1 0 -0.981839 2.468572 -0.006533 18 1 0 -1.232421 1.695125 -1.578665 19 1 0 -2.444938 1.524726 -0.290847 20 8 0 -0.846680 0.206755 1.446207 21 1 0 -0.460810 1.006897 1.838098 22 6 0 -2.800684 -1.190436 -0.109089 23 1 0 -2.852970 -1.238505 0.982126 24 1 0 -3.480185 -0.400136 -0.446577 25 1 0 -3.174362 -2.137378 -0.515471 26 1 0 -1.319905 -0.872684 -1.665113 27 1 0 -0.765453 -1.837360 -0.305707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2242804 1.0466544 0.8651619 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 512.0812560237 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= 2.56D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001036 0.000315 -0.000312 Ang= 0.13 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) = -390.915772047 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 -0.000368057 0.000377569 0.000455525 2 6 -0.000584619 -0.001124949 -0.000573353 3 6 -0.000342839 0.000388601 0.000106556 4 6 -0.000350775 0.000010321 -0.000205382 5 6 -0.000049006 0.000024269 0.000157883 6 1 0.000072941 0.000168193 0.000018267 7 1 -0.000103766 -0.000119392 0.000184129 8 1 0.000056060 -0.000089554 -0.000054222 9 1 0.000297687 0.000031271 -0.000165094 10 1 0.000025761 -0.000097088 0.000280949 11 1 0.000087631 -0.000179158 0.000255366 12 6 -0.000022333 -0.000541779 -0.000182865 13 1 0.000155287 0.000180818 0.000040591 14 1 0.000200282 -0.000028236 0.000045121 15 1 0.000078683 0.000157614 -0.000181398 16 6 0.000602212 -0.000479964 -0.000071882 17 1 -0.000286860 0.000154503 0.000099879 18 1 -0.000268909 -0.000332693 0.000071639 19 1 -0.000133937 0.000091786 0.000019194 20 8 0.000958609 0.001772611 0.000815057 21 1 -0.000227300 -0.000155150 -0.000584447 22 6 0.000542826 0.000154654 0.000152978 23 1 0.000015778 0.000188060 -0.000218126 24 1 -0.000024738 -0.000110459 -0.000119609 25 1 -0.000217581 -0.000062883 0.000006509 26 1 -0.000126309 -0.000396621 -0.000077970 27 1 0.000013268 0.000017656 -0.000275295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772611 RMS 0.000362374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637204 RMS 0.000220637 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 3 2 4 5 6 7 DE= -5.58D-05 DEPred=-6.52D-05 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 7.9265D-01 5.5378D-01 Trust test= 8.56D-01 RLast= 1.85D-01 DXMaxT set to 5.54D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00161 0.00230 0.00232 0.00260 0.00276 Eigenvalues --- 0.00346 0.00531 0.00565 0.03235 0.03303 Eigenvalues --- 0.03396 0.04644 0.04699 0.04755 0.04961 Eigenvalues --- 0.04994 0.05212 0.05305 0.05366 0.05418 Eigenvalues --- 0.05458 0.05466 0.05503 0.05580 0.07118 Eigenvalues --- 0.07295 0.08583 0.09151 0.12458 0.12547 Eigenvalues --- 0.15916 0.15948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16023 0.16185 0.16335 0.16590 0.17184 Eigenvalues --- 0.19243 0.21782 0.23979 0.24692 0.27478 Eigenvalues --- 0.27890 0.28258 0.28473 0.28798 0.29012 Eigenvalues --- 0.30288 0.31862 0.32012 0.32033 0.32072 Eigenvalues --- 0.32100 0.32139 0.32168 0.32190 0.32248 Eigenvalues --- 0.32269 0.32285 0.32308 0.32347 0.32513 Eigenvalues --- 0.32891 0.32956 0.34492 0.47565 0.58605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.31665457D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86451 0.22983 -0.05763 -0.03671 Iteration 1 RMS(Cart)= 0.00595986 RMS(Int)= 0.00002775 Iteration 2 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92335 0.00006 0.00033 -0.00034 -0.00001 2.92333 R2 2.89874 -0.00022 -0.00004 -0.00042 -0.00047 2.89827 R3 2.07654 -0.00037 -0.00003 -0.00065 -0.00068 2.07586 R4 2.06897 0.00008 -0.00016 0.00058 0.00041 2.06938 R5 2.96467 0.00022 0.00049 -0.00047 0.00002 2.96468 R6 2.90970 -0.00037 -0.00013 -0.00082 -0.00095 2.90875 R7 2.72614 -0.00164 -0.00006 -0.00207 -0.00213 2.72401 R8 2.92516 -0.00001 0.00020 -0.00037 -0.00018 2.92498 R9 2.08145 -0.00021 -0.00019 0.00000 -0.00019 2.08126 R10 2.91300 -0.00031 -0.00003 -0.00063 -0.00066 2.91235 R11 2.89865 -0.00001 0.00001 -0.00009 -0.00008 2.89857 R12 2.07488 -0.00023 0.00002 -0.00049 -0.00047 2.07441 R13 2.06847 -0.00022 -0.00019 -0.00002 -0.00021 2.06827 R14 2.07179 -0.00013 -0.00003 -0.00012 -0.00016 2.07164 R15 2.07410 -0.00024 0.00001 -0.00044 -0.00044 2.07366 R16 2.07164 -0.00006 -0.00008 0.00017 0.00009 2.07173 R17 2.06828 0.00014 -0.00004 0.00050 0.00046 2.06874 R18 2.06707 -0.00007 -0.00014 0.00018 0.00004 2.06711 R19 2.07826 -0.00024 0.00002 -0.00051 -0.00049 2.07778 R20 2.06949 0.00013 -0.00012 0.00061 0.00049 2.06997 R21 2.07376 -0.00043 -0.00013 -0.00061 -0.00075 2.07301 R22 2.06540 0.00012 0.00005 0.00026 0.00031 2.06571 R23 1.83479 -0.00057 0.00028 -0.00122 -0.00094 1.83385 R24 2.06646 -0.00023 -0.00007 -0.00034 -0.00040 2.06606 R25 2.07026 -0.00009 0.00003 -0.00013 -0.00010 2.07016 R26 2.07137 -0.00003 -0.00005 0.00009 0.00005 2.07142 A1 2.01347 0.00033 -0.00044 0.00208 0.00163 2.01511 A2 1.87874 0.00000 -0.00024 0.00054 0.00031 1.87904 A3 1.89996 0.00007 0.00034 0.00094 0.00128 1.90124 A4 1.92030 -0.00022 -0.00024 -0.00107 -0.00131 1.91899 A5 1.88799 -0.00019 0.00041 -0.00108 -0.00067 1.88732 A6 1.85723 -0.00002 0.00023 -0.00169 -0.00146 1.85576 A7 1.92170 0.00000 0.00064 -0.00014 0.00050 1.92220 A8 1.91783 -0.00014 -0.00033 0.00016 -0.00017 1.91767 A9 1.84288 0.00031 -0.00005 0.00214 0.00209 1.84497 A10 1.94859 0.00023 0.00057 0.00013 0.00070 1.94930 A11 1.92341 -0.00012 -0.00025 -0.00078 -0.00103 1.92237 A12 1.90648 -0.00029 -0.00063 -0.00143 -0.00206 1.90442 A13 1.96058 0.00011 0.00009 0.00068 0.00077 1.96135 A14 1.85050 -0.00004 -0.00048 0.00213 0.00165 1.85215 A15 1.97210 0.00037 0.00037 0.00148 0.00185 1.97395 A16 1.88701 0.00005 0.00014 -0.00101 -0.00087 1.88615 A17 1.91435 -0.00044 -0.00020 -0.00212 -0.00232 1.91202 A18 1.87432 -0.00006 0.00006 -0.00121 -0.00115 1.87317 A19 1.98790 -0.00040 0.00022 -0.00211 -0.00189 1.98601 A20 1.89788 0.00030 -0.00007 0.00075 0.00067 1.89855 A21 1.92484 0.00016 -0.00009 0.00196 0.00187 1.92670 A22 1.91697 -0.00012 -0.00011 -0.00152 -0.00163 1.91534 A23 1.89182 0.00020 0.00008 0.00140 0.00148 1.89330 A24 1.83858 -0.00011 -0.00006 -0.00035 -0.00041 1.83817 A25 1.93379 0.00019 -0.00007 0.00124 0.00117 1.93497 A26 1.93908 -0.00009 0.00007 -0.00068 -0.00060 1.93848 A27 1.96056 0.00009 -0.00016 0.00040 0.00024 1.96080 A28 1.87794 -0.00005 0.00003 -0.00019 -0.00016 1.87778 A29 1.87297 -0.00013 0.00012 -0.00054 -0.00042 1.87254 A30 1.87586 -0.00002 0.00002 -0.00029 -0.00027 1.87558 A31 1.93251 0.00004 -0.00024 0.00043 0.00019 1.93270 A32 1.96643 0.00009 -0.00006 0.00046 0.00040 1.96684 A33 1.94434 -0.00005 0.00004 -0.00040 -0.00036 1.94398 A34 1.87341 -0.00017 0.00039 -0.00203 -0.00163 1.87177 A35 1.86063 0.00008 -0.00001 0.00078 0.00077 1.86140 A36 1.88177 0.00002 -0.00010 0.00072 0.00062 1.88239 A37 1.94258 0.00037 0.00010 0.00185 0.00195 1.94453 A38 1.94388 0.00001 -0.00035 0.00040 0.00004 1.94392 A39 1.92768 0.00005 -0.00054 0.00106 0.00052 1.92820 A40 1.87898 -0.00012 0.00013 -0.00034 -0.00021 1.87877 A41 1.87563 -0.00025 0.00052 -0.00201 -0.00149 1.87413 A42 1.89269 -0.00009 0.00019 -0.00114 -0.00095 1.89174 A43 1.87259 0.00048 -0.00030 0.00231 0.00201 1.87460 A44 1.93004 0.00013 -0.00024 0.00087 0.00063 1.93066 A45 1.96102 0.00012 -0.00029 0.00096 0.00067 1.96170 A46 1.92021 0.00025 0.00003 0.00097 0.00100 1.92121 A47 1.88542 -0.00012 0.00001 -0.00046 -0.00045 1.88498 A48 1.89198 -0.00022 0.00021 -0.00128 -0.00108 1.89090 A49 1.87292 -0.00019 0.00031 -0.00122 -0.00091 1.87201 D1 2.98075 0.00001 0.00304 0.00497 0.00801 2.98876 D2 -1.14915 0.00021 0.00397 0.00515 0.00912 -1.14003 D3 0.90481 -0.00002 0.00303 0.00474 0.00777 0.91258 D4 -1.15113 -0.00004 0.00223 0.00543 0.00767 -1.14347 D5 1.00215 0.00016 0.00316 0.00561 0.00878 1.01093 D6 3.05611 -0.00008 0.00223 0.00520 0.00743 3.06354 D7 0.85525 -0.00003 0.00255 0.00421 0.00676 0.86201 D8 3.00854 0.00017 0.00348 0.00439 0.00787 3.01641 D9 -1.22069 -0.00006 0.00255 0.00398 0.00652 -1.21417 D10 -0.97794 -0.00005 -0.00139 -0.00012 -0.00152 -0.97946 D11 1.13025 -0.00003 -0.00174 0.00056 -0.00119 1.12906 D12 -3.06742 -0.00002 -0.00152 0.00030 -0.00122 -3.06864 D13 -3.10709 -0.00013 -0.00057 -0.00151 -0.00207 -3.10917 D14 -0.99890 -0.00011 -0.00092 -0.00083 -0.00175 -1.00065 D15 1.08662 -0.00009 -0.00069 -0.00108 -0.00178 1.08484 D16 1.15398 0.00012 -0.00094 0.00170 0.00076 1.15474 D17 -3.02101 0.00014 -0.00129 0.00238 0.00108 -3.01993 D18 -0.93549 0.00016 -0.00107 0.00212 0.00105 -0.93444 D19 -1.22234 -0.00021 0.00106 0.00093 0.00198 -1.22036 D20 0.83523 -0.00011 0.00099 0.00139 0.00237 0.83761 D21 2.88368 0.00000 0.00097 0.00206 0.00302 2.88670 D22 2.92562 -0.00019 0.00063 0.00073 0.00136 2.92698 D23 -1.29999 -0.00009 0.00056 0.00119 0.00175 -1.29824 D24 0.74845 0.00002 0.00054 0.00186 0.00240 0.75085 D25 0.80366 0.00010 0.00122 0.00300 0.00422 0.80788 D26 2.86123 0.00020 0.00115 0.00346 0.00461 2.86584 D27 -1.37351 0.00031 0.00113 0.00413 0.00526 -1.36825 D28 3.02612 -0.00004 -0.00481 0.00101 -0.00380 3.02232 D29 -1.16008 0.00007 -0.00481 0.00210 -0.00271 -1.16279 D30 0.94417 -0.00001 -0.00517 0.00164 -0.00353 0.94064 D31 -1.11962 0.00002 -0.00383 0.00104 -0.00280 -1.12242 D32 0.97736 0.00013 -0.00384 0.00213 -0.00171 0.97565 D33 3.08162 0.00006 -0.00420 0.00167 -0.00253 3.07908 D34 1.01210 -0.00018 -0.00421 -0.00084 -0.00505 1.00705 D35 3.10909 -0.00007 -0.00422 0.00025 -0.00396 3.10512 D36 -1.06984 -0.00014 -0.00458 -0.00021 -0.00479 -1.07463 D37 -3.09520 0.00018 -0.00321 0.02175 0.01854 -3.07666 D38 1.11318 0.00006 -0.00381 0.02109 0.01728 1.13046 D39 -1.03362 0.00004 -0.00393 0.02238 0.01844 -1.01518 D40 2.75239 0.00006 0.00207 -0.00082 0.00125 2.75364 D41 -1.38691 -0.00015 0.00203 -0.00369 -0.00166 -1.38856 D42 0.62096 -0.00003 0.00187 -0.00261 -0.00074 0.62022 D43 0.71658 0.00001 0.00251 -0.00318 -0.00067 0.71591 D44 2.86046 -0.00020 0.00248 -0.00605 -0.00357 2.85689 D45 -1.41486 -0.00008 0.00232 -0.00498 -0.00266 -1.41752 D46 -1.32215 0.00029 0.00246 -0.00001 0.00246 -1.31970 D47 0.82173 0.00008 0.00243 -0.00288 -0.00045 0.82128 D48 2.82959 0.00020 0.00227 -0.00180 0.00047 2.83006 D49 3.04338 0.00005 -0.00176 -0.00166 -0.00342 3.03996 D50 -1.14156 -0.00008 -0.00147 -0.00363 -0.00510 -1.14666 D51 0.97592 -0.00004 -0.00162 -0.00266 -0.00427 0.97165 D52 0.84128 -0.00003 -0.00200 -0.00201 -0.00400 0.83728 D53 2.93953 -0.00016 -0.00171 -0.00398 -0.00568 2.93384 D54 -1.22618 -0.00012 -0.00185 -0.00300 -0.00485 -1.23104 D55 -1.20541 0.00017 -0.00209 0.00101 -0.00108 -1.20650 D56 0.89283 0.00005 -0.00181 -0.00096 -0.00277 0.89007 D57 3.01031 0.00009 -0.00195 0.00001 -0.00194 3.00837 D58 3.11834 0.00001 0.00026 -0.00067 -0.00041 3.11793 D59 -1.07825 0.00001 0.00030 -0.00054 -0.00024 -1.07849 D60 1.02374 -0.00001 0.00026 -0.00111 -0.00085 1.02289 D61 0.98493 -0.00001 0.00027 0.00099 0.00126 0.98619 D62 3.07153 -0.00001 0.00031 0.00112 0.00143 3.07296 D63 -1.10967 -0.00003 0.00027 0.00055 0.00082 -1.10885 D64 -1.01532 0.00008 0.00035 0.00145 0.00180 -1.01352 D65 1.07128 0.00008 0.00039 0.00158 0.00197 1.07325 D66 -3.10992 0.00006 0.00035 0.00101 0.00136 -3.10855 Item Value Threshold Converged? Maximum Force 0.001637 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.024809 0.001800 NO RMS Displacement 0.005956 0.001200 NO Predicted change in Energy=-1.737793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029529 -0.004191 0.023536 2 6 0 -0.003482 0.017360 1.569994 3 6 0 1.457561 0.010986 2.141468 4 6 0 2.172185 -1.343528 1.917002 5 6 0 3.702746 -1.248503 1.949781 6 1 0 4.158337 -2.235777 1.810064 7 1 0 4.074624 -0.595525 1.150113 8 1 0 4.075313 -0.849333 2.900444 9 1 0 1.828459 -2.054976 2.679044 10 1 0 1.872098 -1.778829 0.958699 11 1 0 2.007857 0.784249 1.582698 12 6 0 1.524576 0.388310 3.634207 13 1 0 2.543250 0.272270 4.017967 14 1 0 1.223251 1.422974 3.821862 15 1 0 0.882545 -0.265288 4.242099 16 6 0 -0.800331 1.239979 2.059389 17 1 0 -0.942737 1.216011 3.145210 18 1 0 -0.286727 2.177201 1.811984 19 1 0 -1.792213 1.258732 1.600315 20 8 0 -0.695257 -1.184864 1.962395 21 1 0 -0.782609 -1.167274 2.928727 22 6 0 -1.326724 -0.211249 -0.661982 23 1 0 -1.799692 -1.131810 -0.309563 24 1 0 -2.018898 0.617387 -0.476689 25 1 0 -1.192259 -0.286170 -1.747266 26 1 0 0.479598 0.939537 -0.313387 27 1 0 0.703504 -0.801741 -0.306389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546961 0.000000 3 C 2.554436 1.568843 0.000000 4 C 3.157533 2.589587 1.547831 0.000000 5 C 4.330272 3.934816 2.581456 1.533858 0.000000 6 H 5.021823 4.738671 3.528734 2.179987 1.096264 7 H 4.240477 4.145224 2.863505 2.183323 1.097334 8 H 5.035795 4.376965 2.858115 2.198472 1.096313 9 H 3.807045 2.980030 2.166737 1.097731 2.166835 10 H 2.723771 2.667917 2.185000 1.094479 2.148201 11 H 2.639395 2.152618 1.101357 2.160138 2.671980 12 C 3.927616 2.594907 1.541147 2.523381 3.203259 13 H 4.727653 3.541666 2.183630 2.676294 2.816838 14 H 4.229545 2.924300 2.207336 3.490344 4.097484 15 H 4.311853 2.829324 2.195363 2.869120 3.764966 16 C 2.526129 1.539244 2.572010 3.940893 5.146092 17 H 3.489849 2.190951 2.867231 4.214555 5.392902 18 H 2.838492 2.191734 2.800641 4.295673 5.260260 19 H 2.720286 2.177494 3.522889 4.752736 6.050036 20 O 2.382956 1.441483 2.469159 2.872187 4.398482 21 H 3.233027 1.963811 2.650742 3.128172 4.591660 22 C 1.533698 2.604793 3.957393 4.491723 5.761317 23 H 2.174518 2.842481 4.233583 4.558314 5.949376 24 H 2.198327 2.934425 4.394114 5.209619 6.488954 25 H 2.169796 3.536882 4.715093 5.085701 6.209293 26 H 1.098500 2.151953 2.800881 3.612738 4.505346 27 H 1.095070 2.166003 2.687216 2.719196 3.779597 6 7 8 9 10 6 H 0.000000 7 H 1.770020 0.000000 8 H 1.765800 1.768637 0.000000 9 H 2.493220 3.084296 2.559481 0.000000 10 H 2.482038 2.507583 3.080340 1.742914 0.000000 11 H 3.714407 2.522386 2.946085 3.048829 2.641435 12 C 4.141259 3.693426 2.928553 2.640895 3.460579 13 H 3.711286 3.364931 2.203195 2.778438 3.743872 14 H 5.103775 4.398057 3.761203 3.710586 4.343990 15 H 4.530832 4.456322 3.512110 2.557514 3.748431 16 C 6.060646 5.287821 5.370708 4.260427 4.179306 17 H 6.302254 5.695260 5.431978 4.312330 4.655448 18 H 6.263623 5.210323 5.419598 4.810107 4.586807 19 H 6.903958 6.169338 6.368841 5.025294 4.802669 20 O 4.968400 4.874309 4.873485 2.764023 2.819842 21 H 5.177456 5.204141 4.868397 2.769122 3.361916 22 C 6.347883 5.710159 6.502310 4.951460 3.913614 23 H 6.419475 6.076664 6.700718 4.790353 3.938167 24 H 7.178302 6.422512 7.120092 5.648215 4.789785 25 H 6.714494 6.019183 7.047388 5.643193 4.352075 26 H 5.303281 4.174023 5.143728 4.443105 3.308591 27 H 4.297872 3.678094 4.653508 3.427671 1.980091 11 12 13 14 15 11 H 0.000000 12 C 2.144532 0.000000 13 H 2.545448 1.094730 0.000000 14 H 2.457119 1.093866 1.762094 0.000000 15 H 3.072502 1.099512 1.759871 1.772825 0.000000 16 C 2.884588 2.934380 3.993998 2.689736 3.140401 17 H 3.366581 2.647988 3.715435 2.278639 2.594044 18 H 2.694068 3.130726 4.062498 2.624595 3.638462 19 H 3.829618 3.986909 5.061066 3.749035 4.056598 20 O 3.365769 3.193351 4.103236 3.733511 2.920980 21 H 3.661548 2.870652 3.784187 3.395666 2.304617 22 C 4.141139 5.191014 6.091996 5.410907 5.379014 23 H 4.663621 5.377252 6.289682 5.721344 5.353772 24 H 4.525890 5.432141 6.413598 5.444083 5.609318 25 H 4.740801 6.066001 6.892300 6.306429 6.338591 26 H 2.440252 4.120599 4.844021 4.229304 4.729315 27 H 2.790224 4.197460 4.820604 4.718257 4.583511 16 17 18 19 20 16 C 0.000000 17 H 1.095382 0.000000 18 H 1.096989 1.769669 0.000000 19 H 1.093128 1.763557 1.776198 0.000000 20 O 2.429055 2.687842 3.390133 2.702883 0.000000 21 H 2.559478 2.398447 3.560692 2.944398 0.970431 22 C 3.128739 4.084021 3.592603 2.737794 2.869500 23 H 3.498005 4.264046 4.211838 3.059801 2.526734 24 H 2.881704 3.825523 3.266721 2.185557 3.308968 25 H 4.119874 5.123976 4.422267 3.735368 3.849188 26 H 2.712665 3.749849 2.576096 2.987519 3.327544 27 H 3.468003 4.323768 3.787104 3.756284 2.692712 21 22 23 24 25 21 H 0.000000 22 C 3.755427 0.000000 23 H 3.394442 1.093311 0.000000 24 H 4.038599 1.095480 1.770783 0.000000 25 H 4.775884 1.096146 1.775126 1.764685 0.000000 26 H 4.067324 2.169937 3.079879 2.524467 2.520609 27 H 3.578843 2.144051 2.524865 3.074801 2.436361 26 27 26 H 0.000000 27 H 1.755629 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 -1.357362 -0.958091 -0.563190 2 6 0 -0.670339 0.300129 0.018161 3 6 0 0.856777 0.296291 -0.341246 4 6 0 1.638759 -0.800690 0.420933 5 6 0 2.954858 -1.205222 -0.255054 6 1 0 3.479653 -1.965231 0.335514 7 1 0 2.773052 -1.626896 -1.251689 8 1 0 3.638962 -0.357181 -0.376417 9 1 0 1.838992 -0.447870 1.440952 10 1 0 1.020805 -1.696047 0.540745 11 1 0 0.916947 0.072996 -1.418049 12 6 0 1.534069 1.662399 -0.117289 13 1 0 2.614240 1.590832 -0.280211 14 1 0 1.155154 2.436695 -0.790661 15 1 0 1.393785 2.014992 0.914663 16 6 0 -1.373599 1.567211 -0.500682 17 1 0 -0.986226 2.467973 -0.012387 18 1 0 -1.232857 1.688397 -1.581834 19 1 0 -2.446311 1.520333 -0.295692 20 8 0 -0.844359 0.215016 1.446568 21 1 0 -0.473420 1.024248 1.832941 22 6 0 -2.804616 -1.187581 -0.110399 23 1 0 -2.864764 -1.228973 0.980471 24 1 0 -3.480555 -0.398253 -0.457019 25 1 0 -3.178857 -2.136065 -0.512714 26 1 0 -1.314370 -0.885269 -1.658430 27 1 0 -0.770636 -1.841475 -0.290127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2282531 1.0453337 0.8647540 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 512.0794002146 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= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001444 0.000015 0.000178 Ang= 0.17 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) = -390.915791535 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000164134 0.000135347 0.000188105 2 6 -0.000502689 -0.000857145 -0.000056169 3 6 0.000009274 0.000342681 0.000007599 4 6 -0.000180729 -0.000114113 -0.000015460 5 6 0.000047146 -0.000000013 0.000002803 6 1 0.000021374 0.000081077 -0.000002473 7 1 0.000016089 -0.000035983 0.000064459 8 1 -0.000004716 -0.000116704 -0.000098934 9 1 0.000064251 -0.000006346 -0.000063519 10 1 0.000075071 -0.000003669 0.000120624 11 1 -0.000010983 -0.000116227 0.000076414 12 6 -0.000139760 -0.000224895 -0.000032988 13 1 -0.000050839 0.000111467 -0.000029329 14 1 0.000004674 0.000003543 0.000019934 15 1 0.000030011 0.000092825 -0.000058254 16 6 0.000380766 -0.000032862 -0.000043898 17 1 -0.000014121 0.000038467 0.000037903 18 1 -0.000147655 -0.000070902 0.000055303 19 1 -0.000031304 0.000016013 0.000042797 20 8 0.000584337 0.000889796 0.000018179 21 1 -0.000087959 -0.000043522 -0.000194272 22 6 0.000288183 0.000114200 0.000124030 23 1 -0.000035573 0.000020203 -0.000073327 24 1 -0.000003516 -0.000060014 -0.000087621 25 1 -0.000072097 -0.000053281 0.000036617 26 1 -0.000026334 -0.000132670 -0.000007762 27 1 -0.000048768 0.000022725 -0.000030759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889796 RMS 0.000190766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989405 RMS 0.000107296 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 3 2 4 5 6 7 8 DE= -1.95D-05 DEPred=-1.74D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 9.3134D-01 1.3499D-01 Trust test= 1.12D+00 RLast= 4.50D-02 DXMaxT set to 5.54D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00171 0.00227 0.00231 0.00267 0.00277 Eigenvalues --- 0.00356 0.00483 0.00551 0.03235 0.03315 Eigenvalues --- 0.03465 0.04638 0.04704 0.04744 0.04953 Eigenvalues --- 0.05048 0.05196 0.05297 0.05336 0.05373 Eigenvalues --- 0.05458 0.05465 0.05503 0.05573 0.07143 Eigenvalues --- 0.07293 0.08519 0.08999 0.12437 0.12561 Eigenvalues --- 0.15271 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16013 Eigenvalues --- 0.16047 0.16102 0.16235 0.16614 0.17309 Eigenvalues --- 0.20239 0.22623 0.24236 0.24782 0.27656 Eigenvalues --- 0.28107 0.28262 0.28722 0.28854 0.29306 Eigenvalues --- 0.30327 0.31901 0.32012 0.32018 0.32072 Eigenvalues --- 0.32102 0.32119 0.32165 0.32213 0.32248 Eigenvalues --- 0.32274 0.32306 0.32322 0.32364 0.32571 Eigenvalues --- 0.32902 0.33402 0.34506 0.42282 0.58551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.13927079D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29452 -0.23804 -0.16741 0.06035 0.05057 Iteration 1 RMS(Cart)= 0.00544872 RMS(Int)= 0.00001961 Iteration 2 RMS(Cart)= 0.00002258 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 2.92333 -0.00016 -0.00033 -0.00076 -0.00108 2.92225 R2 2.89827 -0.00015 -0.00016 -0.00060 -0.00076 2.89751 R3 2.07586 -0.00012 -0.00029 -0.00016 -0.00045 2.07541 R4 2.06938 -0.00004 0.00020 -0.00013 0.00007 2.06945 R5 2.96468 -0.00010 -0.00020 -0.00015 -0.00035 2.96434 R6 2.90875 -0.00011 -0.00016 -0.00044 -0.00060 2.90815 R7 2.72401 -0.00099 -0.00103 -0.00187 -0.00290 2.72111 R8 2.92498 0.00017 -0.00021 0.00085 0.00064 2.92562 R9 2.08126 -0.00012 -0.00002 -0.00034 -0.00036 2.08091 R10 2.91235 -0.00011 -0.00027 -0.00016 -0.00042 2.91192 R11 2.89857 0.00008 -0.00001 0.00035 0.00035 2.89892 R12 2.07441 -0.00006 -0.00021 0.00000 -0.00021 2.07420 R13 2.06827 -0.00013 0.00000 -0.00033 -0.00034 2.06793 R14 2.07164 -0.00007 -0.00009 -0.00008 -0.00017 2.07147 R15 2.07366 -0.00006 -0.00021 0.00003 -0.00018 2.07349 R16 2.07173 -0.00013 -0.00001 -0.00035 -0.00035 2.07138 R17 2.06874 -0.00007 0.00012 -0.00022 -0.00010 2.06863 R18 2.06711 0.00001 0.00006 0.00002 0.00008 2.06719 R19 2.07778 -0.00011 -0.00022 -0.00018 -0.00040 2.07737 R20 2.06997 0.00004 0.00019 0.00004 0.00024 2.07021 R21 2.07301 -0.00015 -0.00022 -0.00028 -0.00050 2.07250 R22 2.06571 0.00001 0.00003 0.00024 0.00027 2.06598 R23 1.83385 -0.00019 -0.00051 -0.00013 -0.00064 1.83321 R24 2.06606 -0.00002 -0.00013 0.00010 -0.00003 2.06603 R25 2.07016 -0.00006 -0.00012 0.00007 -0.00006 2.07010 R26 2.07142 -0.00004 0.00001 -0.00007 -0.00006 2.07135 A1 2.01511 0.00013 0.00093 -0.00038 0.00055 2.01566 A2 1.87904 0.00001 0.00040 0.00022 0.00061 1.87966 A3 1.90124 -0.00003 0.00014 0.00000 0.00013 1.90137 A4 1.91899 -0.00005 -0.00030 0.00005 -0.00025 1.91875 A5 1.88732 -0.00007 -0.00065 0.00011 -0.00054 1.88678 A6 1.85576 0.00001 -0.00064 0.00004 -0.00060 1.85516 A7 1.92220 0.00008 -0.00026 0.00084 0.00059 1.92279 A8 1.91767 0.00009 0.00022 -0.00008 0.00014 1.91781 A9 1.84497 -0.00004 0.00072 -0.00027 0.00045 1.84542 A10 1.94930 -0.00015 -0.00036 -0.00001 -0.00037 1.94893 A11 1.92237 0.00001 0.00009 -0.00055 -0.00045 1.92192 A12 1.90442 0.00002 -0.00036 0.00004 -0.00032 1.90410 A13 1.96135 0.00002 0.00015 -0.00046 -0.00031 1.96104 A14 1.85215 0.00007 0.00094 0.00012 0.00106 1.85321 A15 1.97395 -0.00019 0.00037 -0.00106 -0.00069 1.97326 A16 1.88615 -0.00006 -0.00055 0.00023 -0.00032 1.88583 A17 1.91202 0.00014 -0.00042 0.00058 0.00016 1.91218 A18 1.87317 0.00002 -0.00053 0.00070 0.00016 1.87333 A19 1.98601 0.00007 -0.00055 0.00060 0.00005 1.98606 A20 1.89855 0.00005 0.00047 0.00061 0.00108 1.89963 A21 1.92670 0.00000 0.00054 -0.00032 0.00022 1.92692 A22 1.91534 -0.00006 -0.00066 0.00034 -0.00032 1.91502 A23 1.89330 -0.00006 0.00031 -0.00098 -0.00067 1.89264 A24 1.83817 0.00000 -0.00010 -0.00031 -0.00041 1.83776 A25 1.93497 0.00006 0.00033 0.00025 0.00058 1.93555 A26 1.93848 0.00004 -0.00020 0.00051 0.00032 1.93880 A27 1.96080 0.00004 0.00037 -0.00018 0.00019 1.96099 A28 1.87778 -0.00005 -0.00014 -0.00025 -0.00039 1.87739 A29 1.87254 -0.00006 -0.00033 -0.00035 -0.00068 1.87186 A30 1.87558 -0.00003 -0.00007 -0.00002 -0.00009 1.87550 A31 1.93270 0.00003 0.00025 0.00003 0.00028 1.93298 A32 1.96684 0.00000 0.00008 -0.00009 -0.00001 1.96683 A33 1.94398 0.00001 0.00013 0.00001 0.00014 1.94412 A34 1.87177 -0.00005 -0.00091 -0.00029 -0.00120 1.87058 A35 1.86140 0.00003 0.00028 0.00055 0.00083 1.86224 A36 1.88239 -0.00002 0.00014 -0.00020 -0.00006 1.88233 A37 1.94453 0.00002 0.00053 0.00004 0.00056 1.94509 A38 1.94392 0.00013 0.00052 0.00066 0.00118 1.94510 A39 1.92820 0.00002 0.00042 -0.00046 -0.00005 1.92815 A40 1.87877 -0.00007 -0.00006 -0.00030 -0.00036 1.87841 A41 1.87413 -0.00004 -0.00102 0.00016 -0.00086 1.87328 A42 1.89174 -0.00007 -0.00048 -0.00011 -0.00059 1.89115 A43 1.87460 0.00016 0.00116 0.00026 0.00142 1.87602 A44 1.93066 0.00007 0.00044 0.00015 0.00060 1.93126 A45 1.96170 0.00009 0.00055 0.00025 0.00080 1.96250 A46 1.92121 0.00007 0.00035 0.00013 0.00048 1.92169 A47 1.88498 -0.00006 -0.00016 -0.00015 -0.00032 1.88466 A48 1.89090 -0.00010 -0.00068 -0.00044 -0.00112 1.88978 A49 1.87201 -0.00008 -0.00059 0.00003 -0.00055 1.87145 D1 2.98876 0.00003 0.00100 0.00634 0.00735 2.99611 D2 -1.14003 -0.00005 0.00053 0.00685 0.00738 -1.13265 D3 0.91258 -0.00001 0.00062 0.00671 0.00732 0.91990 D4 -1.14347 0.00006 0.00157 0.00632 0.00789 -1.13558 D5 1.01093 -0.00003 0.00110 0.00682 0.00792 1.01885 D6 3.06354 0.00002 0.00118 0.00668 0.00786 3.07140 D7 0.86201 0.00005 0.00110 0.00647 0.00757 0.86958 D8 3.01641 -0.00003 0.00063 0.00698 0.00760 3.02401 D9 -1.21417 0.00002 0.00071 0.00683 0.00754 -1.20662 D10 -0.97946 0.00001 0.00141 0.00200 0.00341 -0.97605 D11 1.12906 0.00004 0.00190 0.00208 0.00398 1.13303 D12 -3.06864 0.00005 0.00175 0.00237 0.00412 -3.06451 D13 -3.10917 -0.00005 0.00045 0.00195 0.00240 -3.10677 D14 -1.00065 -0.00002 0.00093 0.00203 0.00296 -0.99769 D15 1.08484 -0.00001 0.00079 0.00232 0.00310 1.08794 D16 1.15474 0.00001 0.00173 0.00182 0.00355 1.15829 D17 -3.01993 0.00004 0.00222 0.00190 0.00411 -3.01582 D18 -0.93444 0.00005 0.00207 0.00218 0.00426 -0.93018 D19 -1.22036 0.00004 -0.00024 0.00223 0.00199 -1.21837 D20 0.83761 0.00002 -0.00024 0.00233 0.00209 0.83970 D21 2.88670 -0.00001 -0.00010 0.00267 0.00257 2.88927 D22 2.92698 -0.00002 -0.00010 0.00175 0.00164 2.92863 D23 -1.29824 -0.00004 -0.00010 0.00184 0.00174 -1.29650 D24 0.75085 -0.00007 0.00004 0.00218 0.00223 0.75308 D25 0.80788 0.00005 0.00053 0.00208 0.00261 0.81049 D26 2.86584 0.00003 0.00053 0.00218 0.00271 2.86855 D27 -1.36825 0.00000 0.00068 0.00252 0.00320 -1.36506 D28 3.02232 -0.00001 0.00240 0.00004 0.00244 3.02477 D29 -1.16279 0.00000 0.00304 0.00013 0.00317 -1.15962 D30 0.94064 0.00002 0.00306 0.00012 0.00319 0.94383 D31 -1.12242 0.00004 0.00199 0.00106 0.00305 -1.11937 D32 0.97565 0.00006 0.00263 0.00115 0.00378 0.97942 D33 3.07908 0.00007 0.00265 0.00114 0.00379 3.08287 D34 1.00705 -0.00003 0.00162 0.00039 0.00201 1.00906 D35 3.10512 -0.00001 0.00227 0.00048 0.00274 3.10786 D36 -1.07463 0.00000 0.00228 0.00047 0.00275 -1.07188 D37 -3.07666 0.00004 0.00213 0.00805 0.01018 -3.06648 D38 1.13046 -0.00004 0.00197 0.00749 0.00947 1.13992 D39 -1.01518 0.00013 0.00260 0.00783 0.01043 -1.00475 D40 2.75364 0.00005 0.00120 -0.00353 -0.00233 2.75132 D41 -1.38856 0.00006 0.00033 -0.00223 -0.00191 -1.39047 D42 0.62022 0.00008 0.00077 -0.00244 -0.00166 0.61855 D43 0.71591 -0.00001 0.00030 -0.00355 -0.00324 0.71266 D44 2.85689 -0.00001 -0.00057 -0.00225 -0.00282 2.85406 D45 -1.41752 0.00001 -0.00012 -0.00246 -0.00258 -1.42010 D46 -1.31970 -0.00008 0.00148 -0.00483 -0.00335 -1.32304 D47 0.82128 -0.00007 0.00061 -0.00353 -0.00293 0.81836 D48 2.83006 -0.00005 0.00105 -0.00373 -0.00268 2.82738 D49 3.03996 0.00005 0.00150 0.00216 0.00366 3.04362 D50 -1.14666 0.00001 0.00057 0.00175 0.00232 -1.14434 D51 0.97165 -0.00001 0.00090 0.00144 0.00234 0.97399 D52 0.83728 0.00006 0.00135 0.00312 0.00446 0.84174 D53 2.93384 0.00001 0.00042 0.00271 0.00313 2.93697 D54 -1.23104 -0.00001 0.00075 0.00240 0.00315 -1.22789 D55 -1.20650 0.00004 0.00252 0.00215 0.00467 -1.20183 D56 0.89007 0.00000 0.00159 0.00174 0.00333 0.89339 D57 3.00837 -0.00002 0.00192 0.00143 0.00335 3.01172 D58 3.11793 0.00004 0.00225 0.00544 0.00769 3.12562 D59 -1.07849 0.00004 0.00216 0.00564 0.00780 -1.07069 D60 1.02289 0.00005 0.00219 0.00584 0.00804 1.03093 D61 0.98619 -0.00003 0.00251 0.00399 0.00650 0.99268 D62 3.07296 -0.00003 0.00242 0.00418 0.00660 3.07956 D63 -1.10885 -0.00001 0.00245 0.00438 0.00684 -1.10201 D64 -1.01352 0.00004 0.00280 0.00472 0.00752 -1.00600 D65 1.07325 0.00004 0.00271 0.00491 0.00762 1.08088 D66 -3.10855 0.00005 0.00275 0.00512 0.00786 -3.10069 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.019763 0.001800 NO RMS Displacement 0.005448 0.001200 NO Predicted change in Energy=-4.959567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030018 -0.008612 0.024370 2 6 0 -0.002852 0.015480 1.570221 3 6 0 1.457737 0.010719 2.142366 4 6 0 2.173835 -1.343377 1.917740 5 6 0 3.704515 -1.246490 1.947937 6 1 0 4.161673 -2.231816 1.800508 7 1 0 4.074101 -0.587540 1.152243 8 1 0 4.078711 -0.853785 2.900434 9 1 0 1.832652 -2.055543 2.680091 10 1 0 1.873434 -1.779598 0.960156 11 1 0 2.008242 0.784433 1.584798 12 6 0 1.522398 0.387100 3.635215 13 1 0 2.541398 0.276048 4.019429 14 1 0 1.217006 1.420507 3.823472 15 1 0 0.882677 -0.269213 4.242229 16 6 0 -0.800037 1.238217 2.057769 17 1 0 -0.940450 1.217645 3.144045 18 1 0 -0.289574 2.175848 1.806619 19 1 0 -1.793299 1.253994 1.601236 20 8 0 -0.693280 -1.184939 1.964876 21 1 0 -0.789216 -1.162166 2.929942 22 6 0 -1.326891 -0.207245 -0.661441 23 1 0 -1.808447 -1.122087 -0.305823 24 1 0 -2.012644 0.627845 -0.481498 25 1 0 -1.192427 -0.288899 -1.746206 26 1 0 0.486927 0.930839 -0.314513 27 1 0 0.698295 -0.811428 -0.304493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546388 0.000000 3 C 2.554342 1.568659 0.000000 4 C 3.156327 2.589445 1.548169 0.000000 5 C 4.328323 3.934438 2.581935 1.534041 0.000000 6 H 5.016760 4.737789 3.529462 2.180498 1.096174 7 H 4.238144 4.142448 2.860702 2.183641 1.097241 8 H 5.037656 4.379982 2.862087 2.198623 1.096125 9 H 3.806872 2.981615 2.167752 1.097618 2.166676 10 H 2.722181 2.667383 2.185328 1.094302 2.147737 11 H 2.641444 2.153137 1.101168 2.160057 2.670929 12 C 3.927084 2.593972 1.540923 2.523617 3.205801 13 H 4.727426 3.541147 2.183595 2.678570 2.821709 14 H 4.229007 2.922207 2.207164 3.490901 4.101001 15 H 4.311065 2.829283 2.195104 2.867781 3.765849 16 C 2.525526 1.538925 2.571274 3.940577 5.145563 17 H 3.489683 2.191167 2.865543 4.214431 5.392433 18 H 2.837325 2.192095 2.802428 4.297170 5.261664 19 H 2.721243 2.177287 3.522469 4.752332 6.049676 20 O 2.381695 1.439949 2.467383 2.871876 4.398259 21 H 3.231746 1.963176 2.654191 3.136408 4.600550 22 C 1.533295 2.604420 3.957650 4.494225 5.762286 23 H 2.174582 2.841438 4.236134 4.566373 5.957152 24 H 2.198510 2.936632 4.394206 5.212357 6.488543 25 H 2.169763 3.536442 4.715308 5.086073 6.208358 26 H 1.098260 2.151740 2.797382 3.605644 4.495811 27 H 1.095107 2.165626 2.690686 2.720019 3.781544 6 7 8 9 10 6 H 0.000000 7 H 1.769622 0.000000 8 H 1.765132 1.768355 0.000000 9 H 2.495812 3.084387 2.556865 0.000000 10 H 2.479260 2.510147 3.079782 1.742408 0.000000 11 H 3.712352 2.517377 2.949830 3.048928 2.642462 12 C 4.146161 3.691376 2.935036 2.641028 3.460311 13 H 3.719985 3.363884 2.211788 2.780731 3.745799 14 H 5.109102 4.396670 3.770114 3.710696 4.343979 15 H 4.534935 4.453598 3.515221 2.556111 3.746314 16 C 6.060188 5.283046 5.374824 4.262299 4.178445 17 H 6.303613 5.689612 5.435269 4.314987 4.655189 18 H 6.264275 5.206359 5.427432 4.813675 4.587009 19 H 6.903063 6.165973 6.372688 5.026379 4.801937 20 O 4.969260 4.872903 4.874099 2.765831 2.819770 21 H 5.189516 5.209823 4.877774 2.781140 3.369122 22 C 6.347001 5.710061 6.505806 4.956285 3.917136 23 H 6.427321 6.084083 6.709001 4.800481 3.948578 24 H 7.176866 6.418312 7.123012 5.655309 4.793302 25 H 6.709731 6.018846 7.049486 5.644842 4.352710 26 H 5.289561 4.162290 5.140202 4.438142 3.300553 27 H 4.294592 3.683513 4.658386 3.426708 1.979303 11 12 13 14 15 11 H 0.000000 12 C 2.144325 0.000000 13 H 2.543646 1.094674 0.000000 14 H 2.458110 1.093908 1.761306 0.000000 15 H 3.072297 1.099298 1.760200 1.772650 0.000000 16 C 2.883756 2.933674 3.992375 2.686894 3.142568 17 H 3.363586 2.645123 3.711626 2.270989 2.596257 18 H 2.695403 3.134744 4.064500 2.628310 3.644817 19 H 3.830466 3.985276 5.059015 3.745397 4.056582 20 O 3.364686 3.189134 4.101075 3.727187 2.916939 21 H 3.663936 2.870748 3.787932 3.390209 2.305361 22 C 4.141513 5.189697 6.091615 5.406980 5.378849 23 H 4.666517 5.376240 6.291560 5.715700 5.352973 24 H 4.523453 5.431557 6.412597 5.439827 5.612593 25 H 4.742564 6.065225 6.892253 6.304661 6.337807 26 H 2.437871 4.119248 4.840728 4.230332 4.728704 27 H 2.798598 4.199633 4.824513 4.721301 4.582649 16 17 18 19 20 16 C 0.000000 17 H 1.095506 0.000000 18 H 1.096722 1.769321 0.000000 19 H 1.093271 1.763216 1.775721 0.000000 20 O 2.427285 2.687740 3.388645 2.700125 0.000000 21 H 2.553946 2.394204 3.557222 2.934531 0.970090 22 C 3.124266 4.081834 3.584199 2.733580 2.873132 23 H 3.489196 4.257857 4.200686 3.046779 2.530537 24 H 2.879383 3.826490 3.255882 2.185854 3.318381 25 H 4.117800 5.123253 4.417317 3.734559 3.850216 26 H 2.716335 3.752503 2.579186 2.995655 3.326412 27 H 3.467899 4.323776 3.788996 3.755770 2.688127 21 22 23 24 25 21 H 0.000000 22 C 3.754864 0.000000 23 H 3.392729 1.093296 0.000000 24 H 4.042133 1.095450 1.770542 0.000000 25 H 4.774048 1.096113 1.774369 1.764274 0.000000 26 H 4.066410 2.169223 3.079500 2.523399 2.521455 27 H 3.577328 2.143322 2.525919 3.074415 2.434421 26 27 26 H 0.000000 27 H 1.755070 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 -1.355624 -0.961664 -0.557710 2 6 0 -0.669967 0.298849 0.018743 3 6 0 0.856780 0.296572 -0.341437 4 6 0 1.640371 -0.798838 0.422035 5 6 0 2.955269 -1.205216 -0.255596 6 1 0 3.477779 -1.969431 0.331392 7 1 0 2.772446 -1.622050 -1.253977 8 1 0 3.642497 -0.359411 -0.373162 9 1 0 1.842814 -0.444767 1.441062 10 1 0 1.023115 -1.694063 0.544770 11 1 0 0.917810 0.072257 -1.417787 12 6 0 1.531560 1.663825 -0.118421 13 1 0 2.611277 1.595290 -0.285233 14 1 0 1.149329 2.437677 -0.790498 15 1 0 1.393129 2.015621 0.913826 16 6 0 -1.375005 1.563204 -0.503388 17 1 0 -0.986886 2.466624 -0.020345 18 1 0 -1.238761 1.680468 -1.585278 19 1 0 -2.447126 1.517138 -0.294402 20 8 0 -0.842222 0.218842 1.446111 21 1 0 -0.480759 1.033368 1.829473 22 6 0 -2.805185 -1.186710 -0.111480 23 1 0 -2.872469 -1.217753 0.979302 24 1 0 -3.479736 -0.401439 -0.469724 25 1 0 -3.177317 -2.139220 -0.506078 26 1 0 -1.306729 -0.896933 -1.652969 27 1 0 -0.771837 -1.844242 -0.275738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2292674 1.0454604 0.8648149 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 512.1516451769 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= 2.56D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000924 -0.000044 -0.000256 Ang= 0.11 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) = -390.915797334 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 0.000008038 0.000017982 -0.000094313 2 6 -0.000223798 -0.000296736 0.000091643 3 6 0.000113630 0.000048599 0.000039008 4 6 0.000035078 -0.000035190 -0.000047745 5 6 -0.000004087 0.000020763 0.000041243 6 1 -0.000028780 -0.000020221 -0.000008324 7 1 0.000006525 -0.000002142 -0.000004758 8 1 -0.000007448 0.000003823 0.000033957 9 1 -0.000011064 0.000030508 0.000013279 10 1 0.000008003 0.000017328 -0.000006595 11 1 -0.000009514 -0.000024794 0.000008771 12 6 0.000014795 0.000027316 -0.000008746 13 1 0.000008427 -0.000039478 -0.000021953 14 1 -0.000009014 -0.000006678 -0.000006467 15 1 -0.000002575 0.000000177 0.000002912 16 6 -0.000034354 0.000135669 0.000036664 17 1 0.000036814 -0.000005810 -0.000028983 18 1 0.000002421 0.000038945 0.000012959 19 1 0.000049969 -0.000008092 0.000039788 20 8 0.000119443 0.000078325 -0.000178867 21 1 -0.000043693 -0.000002151 0.000088764 22 6 -0.000016538 0.000032178 -0.000027240 23 1 -0.000008024 -0.000026776 0.000015652 24 1 0.000026342 -0.000007182 -0.000045129 25 1 -0.000001184 -0.000019794 0.000007845 26 1 0.000019925 0.000030130 -0.000007035 27 1 -0.000049339 0.000013300 0.000053671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296736 RMS 0.000060063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128629 RMS 0.000035570 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 3 2 4 5 6 7 8 9 DE= -5.80D-06 DEPred=-4.96D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 9.3134D-01 1.2614D-01 Trust test= 1.17D+00 RLast= 4.20D-02 DXMaxT set to 5.54D-01 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00185 0.00193 0.00245 0.00260 0.00305 Eigenvalues --- 0.00352 0.00402 0.00549 0.03237 0.03344 Eigenvalues --- 0.03461 0.04650 0.04716 0.04756 0.04926 Eigenvalues --- 0.05054 0.05190 0.05300 0.05338 0.05392 Eigenvalues --- 0.05455 0.05471 0.05519 0.05563 0.07124 Eigenvalues --- 0.07367 0.08562 0.09207 0.12432 0.12562 Eigenvalues --- 0.15273 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16048 Eigenvalues --- 0.16063 0.16147 0.16301 0.16923 0.17429 Eigenvalues --- 0.20205 0.22705 0.23883 0.24806 0.27955 Eigenvalues --- 0.28074 0.28535 0.28701 0.29127 0.29457 Eigenvalues --- 0.30331 0.31935 0.31987 0.32024 0.32072 Eigenvalues --- 0.32101 0.32122 0.32167 0.32206 0.32248 Eigenvalues --- 0.32274 0.32311 0.32322 0.32518 0.32699 Eigenvalues --- 0.32936 0.33649 0.34379 0.39648 0.59058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.06284415D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91550 0.23200 -0.12608 -0.06438 0.04296 Iteration 1 RMS(Cart)= 0.00447157 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92225 0.00009 0.00019 -0.00025 -0.00005 2.92220 R2 2.89751 0.00003 0.00001 -0.00013 -0.00012 2.89739 R3 2.07541 0.00003 -0.00007 0.00005 -0.00002 2.07539 R4 2.06945 -0.00006 0.00006 -0.00016 -0.00010 2.06936 R5 2.96434 0.00013 -0.00004 0.00041 0.00038 2.96471 R6 2.90815 0.00012 -0.00010 0.00028 0.00017 2.90832 R7 2.72111 -0.00012 -0.00015 -0.00084 -0.00099 2.72012 R8 2.92562 -0.00003 -0.00006 0.00010 0.00004 2.92566 R9 2.08091 -0.00003 -0.00001 -0.00013 -0.00014 2.08077 R10 2.91192 -0.00004 -0.00009 -0.00012 -0.00021 2.91171 R11 2.89892 -0.00002 -0.00004 0.00006 0.00002 2.89893 R12 2.07420 -0.00001 -0.00005 -0.00002 -0.00007 2.07413 R13 2.06793 0.00000 -0.00001 -0.00007 -0.00008 2.06785 R14 2.07147 0.00000 -0.00001 -0.00001 -0.00002 2.07145 R15 2.07349 0.00001 -0.00006 0.00004 -0.00001 2.07347 R16 2.07138 0.00003 0.00004 -0.00003 0.00001 2.07138 R17 2.06863 0.00000 0.00009 -0.00007 0.00001 2.06865 R18 2.06719 0.00000 0.00001 0.00000 0.00001 2.06720 R19 2.07737 0.00000 -0.00004 -0.00005 -0.00009 2.07728 R20 2.07021 -0.00003 0.00008 -0.00010 -0.00002 2.07019 R21 2.07250 0.00003 -0.00009 0.00005 -0.00005 2.07246 R22 2.06598 -0.00006 0.00001 -0.00005 -0.00005 2.06594 R23 1.83321 0.00009 -0.00009 0.00003 -0.00007 1.83314 R24 2.06603 0.00004 -0.00006 0.00015 0.00009 2.06612 R25 2.07010 -0.00003 -0.00003 -0.00003 -0.00006 2.07004 R26 2.07135 -0.00001 0.00002 -0.00003 -0.00002 2.07134 A1 2.01566 0.00009 0.00038 0.00003 0.00041 2.01606 A2 1.87966 -0.00001 0.00007 0.00043 0.00050 1.88016 A3 1.90137 -0.00007 0.00007 -0.00070 -0.00063 1.90075 A4 1.91875 -0.00002 -0.00015 0.00035 0.00020 1.91895 A5 1.88678 -0.00003 -0.00021 -0.00027 -0.00048 1.88630 A6 1.85516 0.00002 -0.00020 0.00016 -0.00004 1.85512 A7 1.92279 0.00001 0.00007 -0.00006 0.00001 1.92280 A8 1.91781 0.00008 0.00024 0.00002 0.00026 1.91806 A9 1.84542 -0.00007 0.00034 -0.00046 -0.00013 1.84529 A10 1.94893 -0.00011 -0.00006 -0.00042 -0.00048 1.94845 A11 1.92192 0.00004 -0.00020 0.00023 0.00003 1.92195 A12 1.90410 0.00005 -0.00037 0.00071 0.00034 1.90443 A13 1.96104 0.00004 0.00016 -0.00001 0.00015 1.96119 A14 1.85321 0.00000 0.00015 0.00038 0.00053 1.85374 A15 1.97326 0.00000 0.00020 -0.00018 0.00002 1.97328 A16 1.88583 -0.00001 -0.00007 -0.00014 -0.00020 1.88562 A17 1.91218 -0.00004 -0.00030 -0.00005 -0.00035 1.91183 A18 1.87333 0.00001 -0.00015 0.00002 -0.00013 1.87321 A19 1.98606 -0.00001 -0.00028 0.00013 -0.00015 1.98591 A20 1.89963 -0.00001 0.00005 -0.00013 -0.00008 1.89955 A21 1.92692 0.00000 0.00026 0.00002 0.00028 1.92720 A22 1.91502 -0.00001 -0.00025 -0.00013 -0.00038 1.91463 A23 1.89264 0.00002 0.00028 -0.00005 0.00023 1.89287 A24 1.83776 0.00001 -0.00004 0.00016 0.00013 1.83789 A25 1.93555 -0.00004 0.00014 -0.00022 -0.00008 1.93546 A26 1.93880 0.00002 -0.00013 0.00031 0.00018 1.93897 A27 1.96099 -0.00002 0.00003 -0.00007 -0.00003 1.96095 A28 1.87739 0.00001 0.00000 -0.00007 -0.00006 1.87733 A29 1.87186 0.00003 -0.00001 -0.00006 -0.00008 1.87178 A30 1.87550 0.00001 -0.00003 0.00011 0.00007 1.87557 A31 1.93298 -0.00005 0.00004 -0.00026 -0.00022 1.93276 A32 1.96683 0.00000 0.00001 0.00007 0.00009 1.96691 A33 1.94412 0.00001 -0.00007 0.00013 0.00005 1.94417 A34 1.87058 0.00003 -0.00012 -0.00002 -0.00015 1.87043 A35 1.86224 0.00001 0.00008 0.00010 0.00018 1.86241 A36 1.88233 0.00000 0.00007 -0.00002 0.00005 1.88238 A37 1.94509 -0.00005 0.00021 -0.00030 -0.00009 1.94500 A38 1.94510 0.00005 -0.00013 0.00069 0.00056 1.94566 A39 1.92815 0.00000 0.00019 -0.00019 0.00000 1.92815 A40 1.87841 -0.00001 -0.00003 -0.00016 -0.00020 1.87821 A41 1.87328 0.00001 -0.00017 -0.00007 -0.00025 1.87303 A42 1.89115 -0.00001 -0.00008 0.00002 -0.00006 1.89109 A43 1.87602 0.00004 0.00019 0.00040 0.00059 1.87661 A44 1.93126 -0.00002 0.00005 0.00003 0.00008 1.93134 A45 1.96250 0.00002 0.00008 0.00026 0.00034 1.96284 A46 1.92169 0.00000 0.00013 -0.00003 0.00010 1.92179 A47 1.88466 0.00001 -0.00003 0.00008 0.00005 1.88471 A48 1.88978 0.00000 -0.00010 -0.00029 -0.00040 1.88938 A49 1.87145 -0.00001 -0.00013 -0.00008 -0.00021 1.87124 D1 2.99611 0.00001 -0.00071 0.00242 0.00171 2.99782 D2 -1.13265 -0.00007 -0.00058 0.00187 0.00129 -1.13136 D3 0.91990 -0.00001 -0.00070 0.00245 0.00175 0.92165 D4 -1.13558 0.00004 -0.00059 0.00324 0.00265 -1.13293 D5 1.01885 -0.00003 -0.00045 0.00268 0.00223 1.02108 D6 3.07140 0.00003 -0.00058 0.00327 0.00269 3.07409 D7 0.86958 0.00003 -0.00075 0.00330 0.00254 0.87213 D8 3.02401 -0.00004 -0.00062 0.00274 0.00212 3.02613 D9 -1.20662 0.00002 -0.00074 0.00332 0.00258 -1.20404 D10 -0.97605 0.00003 0.00011 0.00470 0.00480 -0.97124 D11 1.13303 0.00005 0.00015 0.00500 0.00515 1.13819 D12 -3.06451 0.00005 0.00012 0.00506 0.00518 -3.05933 D13 -3.10677 -0.00001 -0.00014 0.00383 0.00368 -3.10309 D14 -0.99769 0.00001 -0.00010 0.00414 0.00404 -0.99366 D15 1.08794 0.00000 -0.00013 0.00419 0.00406 1.09201 D16 1.15829 -0.00002 0.00030 0.00360 0.00390 1.16218 D17 -3.01582 0.00000 0.00034 0.00390 0.00425 -3.01157 D18 -0.93018 0.00000 0.00032 0.00396 0.00428 -0.92591 D19 -1.21837 0.00001 0.00100 -0.00048 0.00052 -1.21785 D20 0.83970 0.00003 0.00110 -0.00042 0.00068 0.84038 D21 2.88927 0.00004 0.00112 -0.00025 0.00086 2.89014 D22 2.92863 -0.00002 0.00069 -0.00017 0.00051 2.92914 D23 -1.29650 0.00000 0.00079 -0.00011 0.00067 -1.29582 D24 0.75308 0.00001 0.00081 0.00005 0.00086 0.75394 D25 0.81049 -0.00004 0.00133 -0.00094 0.00039 0.81087 D26 2.86855 -0.00002 0.00143 -0.00088 0.00055 2.86910 D27 -1.36506 -0.00001 0.00145 -0.00072 0.00073 -1.36432 D28 3.02477 0.00001 0.00059 0.00154 0.00213 3.02689 D29 -1.15962 -0.00001 0.00061 0.00159 0.00220 -1.15742 D30 0.94383 0.00002 0.00054 0.00195 0.00249 0.94632 D31 -1.11937 0.00000 0.00080 0.00119 0.00199 -1.11738 D32 0.97942 -0.00001 0.00082 0.00124 0.00207 0.98149 D33 3.08287 0.00001 0.00076 0.00160 0.00236 3.08523 D34 1.00906 0.00002 0.00026 0.00168 0.00195 1.01101 D35 3.10786 0.00000 0.00028 0.00174 0.00202 3.10988 D36 -1.07188 0.00003 0.00022 0.00210 0.00231 -1.06956 D37 -3.06648 -0.00001 0.00165 0.00180 0.00345 -3.06303 D38 1.13992 -0.00001 0.00148 0.00202 0.00349 1.14342 D39 -1.00475 0.00007 0.00192 0.00193 0.00385 -1.00090 D40 2.75132 0.00005 0.00037 0.00700 0.00738 2.75870 D41 -1.39047 0.00002 -0.00011 0.00683 0.00672 -1.38375 D42 0.61855 0.00002 0.00001 0.00696 0.00697 0.62553 D43 0.71266 0.00002 0.00014 0.00664 0.00678 0.71944 D44 2.85406 -0.00001 -0.00035 0.00646 0.00611 2.86018 D45 -1.42010 0.00000 -0.00022 0.00659 0.00637 -1.41373 D46 -1.32304 0.00004 0.00052 0.00671 0.00724 -1.31581 D47 0.81836 0.00001 0.00004 0.00654 0.00657 0.82493 D48 2.82738 0.00002 0.00016 0.00667 0.00683 2.83421 D49 3.04362 0.00000 -0.00012 -0.00114 -0.00126 3.04236 D50 -1.14434 0.00000 -0.00024 -0.00129 -0.00154 -1.14588 D51 0.97399 0.00001 -0.00020 -0.00117 -0.00137 0.97262 D52 0.84174 -0.00003 -0.00025 -0.00094 -0.00119 0.84056 D53 2.93697 -0.00002 -0.00037 -0.00110 -0.00147 2.93550 D54 -1.22789 -0.00001 -0.00033 -0.00097 -0.00130 -1.22919 D55 -1.20183 0.00000 0.00008 -0.00076 -0.00068 -1.20252 D56 0.89339 0.00001 -0.00005 -0.00092 -0.00096 0.89243 D57 3.01172 0.00001 0.00000 -0.00080 -0.00080 3.01092 D58 3.12562 -0.00001 -0.00050 0.00244 0.00194 3.12756 D59 -1.07069 -0.00002 -0.00049 0.00241 0.00192 -1.06877 D60 1.03093 -0.00001 -0.00060 0.00272 0.00212 1.03304 D61 0.99268 0.00002 -0.00018 0.00261 0.00244 0.99512 D62 3.07956 0.00002 -0.00017 0.00259 0.00242 3.08198 D63 -1.10201 0.00003 -0.00028 0.00289 0.00262 -1.09939 D64 -1.00600 0.00000 -0.00015 0.00251 0.00236 -1.00363 D65 1.08088 -0.00001 -0.00014 0.00249 0.00235 1.08323 D66 -3.10069 0.00000 -0.00025 0.00279 0.00254 -3.09815 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.021030 0.001800 NO RMS Displacement 0.004470 0.001200 NO Predicted change in Energy=-1.698903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027943 -0.009437 0.023738 2 6 0 -0.003211 0.014977 1.569592 3 6 0 1.458197 0.011026 2.140193 4 6 0 2.175137 -1.342475 1.914518 5 6 0 3.705652 -1.245921 1.953366 6 1 0 4.163423 -2.230491 1.802879 7 1 0 4.079683 -0.582647 1.163372 8 1 0 4.074800 -0.858723 2.910083 9 1 0 1.830114 -2.057014 2.672855 10 1 0 1.879665 -1.775550 0.954023 11 1 0 2.007974 0.785194 1.582683 12 6 0 1.524231 0.386552 3.633083 13 1 0 2.543572 0.274776 4.016197 14 1 0 1.219726 1.420071 3.822200 15 1 0 0.884670 -0.269675 4.240269 16 6 0 -0.799896 1.237743 2.058170 17 1 0 -0.937053 1.218179 3.144871 18 1 0 -0.291355 2.175765 1.804700 19 1 0 -1.794618 1.252098 1.604838 20 8 0 -0.692362 -1.185316 1.964960 21 1 0 -0.790355 -1.161494 2.929758 22 6 0 -1.329624 -0.206474 -0.661086 23 1 0 -1.814330 -1.118141 -0.301471 24 1 0 -2.012656 0.631675 -0.485266 25 1 0 -1.195587 -0.293731 -1.745458 26 1 0 0.486469 0.928791 -0.316308 27 1 0 0.694297 -0.813815 -0.305042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546360 0.000000 3 C 2.554491 1.568858 0.000000 4 C 3.156340 2.589759 1.548192 0.000000 5 C 4.333347 3.936091 2.581835 1.534049 0.000000 6 H 5.020021 4.738923 3.529366 2.180439 1.096165 7 H 4.247814 4.146347 2.859863 2.183771 1.097235 8 H 5.042749 4.380689 2.862831 2.198609 1.096129 9 H 3.802396 2.978493 2.167681 1.097580 2.166374 10 H 2.722767 2.670231 2.185518 1.094261 2.147887 11 H 2.642398 2.153665 1.101094 2.159869 2.673003 12 C 3.927219 2.594059 1.540811 2.523228 3.200783 13 H 4.727462 3.541113 2.183345 2.677368 2.813934 14 H 4.229912 2.923031 2.207130 3.490519 4.096326 15 H 4.310550 2.828759 2.195005 2.867982 3.760441 16 C 2.525805 1.539017 2.571099 3.940684 5.145827 17 H 3.489947 2.191178 2.864231 4.213840 5.389451 18 H 2.837056 2.192557 2.803495 4.298099 5.263658 19 H 2.722697 2.177349 3.522453 4.752543 6.050995 20 O 2.381149 1.439426 2.467154 2.872246 4.398447 21 H 3.231377 1.963093 2.655975 3.139683 4.601581 22 C 1.533231 2.604675 3.958083 4.495285 5.767999 23 H 2.174617 2.839891 4.236293 4.569112 5.964128 24 H 2.198671 2.939493 4.396028 5.214771 6.493946 25 H 2.169771 3.536469 4.715266 5.084985 6.213703 26 H 1.098248 2.152083 2.796596 3.603726 4.499326 27 H 1.095056 2.165101 2.691297 2.720076 3.788849 6 7 8 9 10 6 H 0.000000 7 H 1.769569 0.000000 8 H 1.765079 1.768401 0.000000 9 H 2.496253 3.084292 2.555541 0.000000 10 H 2.478523 2.511359 3.079830 1.742430 0.000000 11 H 3.713327 2.517695 2.955709 3.049304 2.639903 12 C 4.142933 3.683633 2.928965 2.643221 3.460979 13 H 3.714708 3.351630 2.202945 2.784032 3.744532 14 H 5.105841 4.388576 3.765143 3.712639 4.344416 15 H 4.531654 4.446724 3.506180 2.558365 3.749278 16 C 6.060393 5.284390 5.374345 4.260308 4.180805 17 H 6.301517 5.686559 5.430222 4.313572 4.657911 18 H 6.265791 5.208273 5.430772 4.813600 4.588014 19 H 6.904049 6.169975 6.372542 5.022905 4.805265 20 O 4.969639 4.876286 4.870909 2.761134 2.825897 21 H 5.191582 5.212720 4.874606 2.781153 3.377810 22 C 6.351483 5.721080 6.510489 4.952132 3.920474 23 H 6.434216 6.096877 6.712915 4.796882 3.956521 24 H 7.181333 6.427221 7.127888 5.654172 4.797546 25 H 6.712728 6.031023 7.054803 5.637866 4.352030 26 H 5.290747 4.169543 5.145962 4.433454 3.296695 27 H 4.299434 3.697366 4.665494 3.421037 1.978706 11 12 13 14 15 11 H 0.000000 12 C 2.144075 0.000000 13 H 2.543498 1.094681 0.000000 14 H 2.457609 1.093915 1.761222 0.000000 15 H 3.072023 1.099249 1.760282 1.772649 0.000000 16 C 2.883578 2.933674 3.992488 2.687735 3.141916 17 H 3.361710 2.643458 3.709982 2.269632 2.594664 18 H 2.696274 3.136975 4.067098 2.631491 3.646260 19 H 3.831214 3.984684 5.058627 3.745822 4.054612 20 O 3.364649 3.188525 4.100087 3.727394 2.915898 21 H 3.665358 2.872006 3.789234 3.391364 2.306185 22 C 4.142157 5.189995 6.091816 5.407835 5.378696 23 H 4.667197 5.375017 6.290770 5.714252 5.350878 24 H 4.523875 5.434192 6.414808 5.442804 5.615836 25 H 4.743775 6.065385 6.892110 6.306320 6.336953 26 H 2.437574 4.119304 4.840456 4.231581 4.728349 27 H 2.801086 4.199821 4.824723 4.722335 4.581723 16 17 18 19 20 16 C 0.000000 17 H 1.095498 0.000000 18 H 1.096698 1.769168 0.000000 19 H 1.093246 1.763029 1.775642 0.000000 20 O 2.427235 2.688653 3.388710 2.699193 0.000000 21 H 2.552665 2.393875 3.556972 2.930765 0.970055 22 C 3.124216 4.082776 3.582341 2.734604 2.874082 23 H 3.485279 4.255030 4.195858 3.041781 2.529828 24 H 2.882216 3.831293 3.254387 2.191118 3.323888 25 H 4.119413 5.125235 4.418107 3.738035 3.849072 26 H 2.718149 3.753655 2.580432 2.999781 3.326150 27 H 3.467892 4.323448 3.789473 3.756373 2.685841 21 22 23 24 25 21 H 0.000000 22 C 3.754602 0.000000 23 H 3.389874 1.093344 0.000000 24 H 4.046216 1.095417 1.770585 0.000000 25 H 4.772303 1.096103 1.774146 1.764103 0.000000 26 H 4.066512 2.169306 3.079582 2.522389 2.523160 27 H 3.576172 2.142869 2.527022 3.074006 2.432478 26 27 26 H 0.000000 27 H 1.754991 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 -1.357580 -0.961108 -0.557380 2 6 0 -0.670396 0.298494 0.019173 3 6 0 0.856272 0.295071 -0.342199 4 6 0 1.639558 -0.801829 0.419491 5 6 0 2.958493 -1.201204 -0.254463 6 1 0 3.479649 -1.968185 0.330100 7 1 0 2.781468 -1.611932 -1.256405 8 1 0 3.644634 -0.353314 -0.363061 9 1 0 1.837102 -0.451725 1.440807 10 1 0 1.024355 -1.699278 0.535758 11 1 0 0.916844 0.071994 -1.418756 12 6 0 1.532649 1.661194 -0.117877 13 1 0 2.612323 1.591195 -0.284402 14 1 0 1.151896 2.436058 -0.789638 15 1 0 1.394223 2.012437 0.914506 16 6 0 -1.374133 1.564038 -0.502101 17 1 0 -0.983147 2.466878 -0.020308 18 1 0 -1.240397 1.680967 -1.584315 19 1 0 -2.445804 1.520342 -0.290445 20 8 0 -0.841631 0.217770 1.446096 21 1 0 -0.482208 1.032923 1.829955 22 6 0 -2.807731 -1.184351 -0.112383 23 1 0 -2.876797 -1.210324 0.978468 24 1 0 -3.482207 -0.401282 -0.475457 25 1 0 -3.179026 -2.138924 -0.502733 26 1 0 -1.307291 -0.897693 -1.652642 27 1 0 -0.775359 -1.844130 -0.273765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2327488 1.0444076 0.8644344 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 512.1481833439 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= 2.56D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000338 0.000048 0.000122 Ang= -0.04 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) = -390.915798975 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.000071132 -0.000048584 -0.000133254 2 6 -0.000036536 -0.000001727 0.000060782 3 6 0.000126297 -0.000053725 0.000023376 4 6 0.000057448 0.000006029 0.000074479 5 6 0.000018105 0.000002404 -0.000012608 6 1 -0.000029442 -0.000027336 -0.000008919 7 1 0.000011961 0.000004411 -0.000014054 8 1 -0.000000220 -0.000021304 -0.000011776 9 1 -0.000051582 0.000018213 0.000009216 10 1 0.000015908 0.000030105 -0.000054180 11 1 -0.000015454 0.000008473 -0.000044115 12 6 0.000026954 0.000077935 0.000037222 13 1 -0.000049667 -0.000011135 0.000011438 14 1 -0.000025387 -0.000012272 -0.000012566 15 1 -0.000013451 -0.000019863 0.000025755 16 6 -0.000104421 0.000088488 0.000046059 17 1 0.000037572 -0.000011397 -0.000013138 18 1 0.000044241 0.000017594 -0.000007763 19 1 0.000028103 -0.000016271 -0.000018698 20 8 -0.000030955 -0.000122969 -0.000130238 21 1 -0.000018656 0.000018318 0.000115390 22 6 -0.000103811 0.000011852 -0.000028815 23 1 0.000018646 -0.000010605 0.000026251 24 1 0.000014993 0.000030872 0.000005194 25 1 0.000020815 0.000002280 -0.000000107 26 1 0.000008873 0.000039178 0.000011536 27 1 -0.000021467 0.000001037 0.000043534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133254 RMS 0.000046631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149157 RMS 0.000033705 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 3 2 4 5 6 7 8 9 10 DE= -1.64D-06 DEPred=-1.70D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 9.3134D-01 8.4041D-02 Trust test= 9.66D-01 RLast= 2.80D-02 DXMaxT set to 5.54D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00122 0.00184 0.00250 0.00257 0.00320 Eigenvalues --- 0.00350 0.00433 0.00545 0.03245 0.03394 Eigenvalues --- 0.03597 0.04634 0.04719 0.04760 0.04978 Eigenvalues --- 0.05147 0.05242 0.05319 0.05364 0.05432 Eigenvalues --- 0.05470 0.05481 0.05557 0.05662 0.07152 Eigenvalues --- 0.07429 0.08591 0.09248 0.12493 0.12526 Eigenvalues --- 0.15498 0.15955 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16033 0.16055 Eigenvalues --- 0.16117 0.16237 0.16373 0.16821 0.17868 Eigenvalues --- 0.20234 0.23096 0.24270 0.25915 0.27874 Eigenvalues --- 0.28427 0.28682 0.28780 0.29154 0.29740 Eigenvalues --- 0.30325 0.31901 0.32008 0.32032 0.32073 Eigenvalues --- 0.32102 0.32148 0.32172 0.32216 0.32248 Eigenvalues --- 0.32298 0.32321 0.32337 0.32524 0.32831 Eigenvalues --- 0.33107 0.33661 0.34685 0.44327 0.58977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.19615406D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11867 0.00556 -0.19386 0.05276 0.01687 Iteration 1 RMS(Cart)= 0.00407322 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00001220 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 2.92220 0.00007 -0.00011 0.00037 0.00026 2.92246 R2 2.89739 0.00004 -0.00009 0.00015 0.00006 2.89745 R3 2.07539 0.00003 -0.00003 0.00004 0.00001 2.07540 R4 2.06936 -0.00003 -0.00005 -0.00006 -0.00011 2.06924 R5 2.96471 0.00008 0.00006 0.00043 0.00049 2.96520 R6 2.90832 0.00006 0.00000 0.00020 0.00020 2.90852 R7 2.72012 0.00011 -0.00040 0.00003 -0.00037 2.71975 R8 2.92566 -0.00001 0.00011 -0.00014 -0.00003 2.92563 R9 2.08077 0.00002 -0.00008 0.00004 -0.00004 2.08073 R10 2.91171 0.00006 -0.00005 0.00013 0.00008 2.91179 R11 2.89893 0.00001 0.00006 -0.00003 0.00003 2.89896 R12 2.07413 0.00001 -0.00001 -0.00005 -0.00006 2.07407 R13 2.06785 0.00003 -0.00006 0.00008 0.00002 2.06787 R14 2.07145 0.00001 -0.00002 0.00001 -0.00001 2.07144 R15 2.07347 0.00002 0.00000 0.00001 0.00001 2.07348 R16 2.07138 -0.00002 -0.00007 -0.00001 -0.00008 2.07131 R17 2.06865 -0.00004 -0.00005 -0.00006 -0.00011 2.06854 R18 2.06720 -0.00001 -0.00001 -0.00002 -0.00003 2.06717 R19 2.07728 0.00003 -0.00003 0.00004 0.00001 2.07729 R20 2.07019 -0.00002 -0.00002 -0.00001 -0.00003 2.07016 R21 2.07246 0.00003 -0.00004 0.00004 -0.00001 2.07245 R22 2.06594 -0.00002 0.00001 -0.00007 -0.00007 2.06587 R23 1.83314 0.00012 0.00000 0.00013 0.00013 1.83326 R24 2.06612 0.00001 0.00002 0.00000 0.00002 2.06615 R25 2.07004 0.00001 -0.00002 0.00000 -0.00002 2.07002 R26 2.07134 0.00000 -0.00002 0.00000 -0.00002 2.07132 A1 2.01606 -0.00005 -0.00001 0.00003 0.00002 2.01608 A2 1.88016 0.00001 0.00012 0.00009 0.00021 1.88037 A3 1.90075 -0.00001 -0.00012 -0.00030 -0.00042 1.90033 A4 1.91895 0.00001 0.00005 -0.00002 0.00003 1.91898 A5 1.88630 0.00004 -0.00007 0.00005 -0.00002 1.88628 A6 1.85512 0.00001 0.00003 0.00016 0.00019 1.85531 A7 1.92280 0.00003 0.00011 0.00006 0.00017 1.92297 A8 1.91806 0.00000 0.00005 0.00003 0.00009 1.91815 A9 1.84529 -0.00003 -0.00010 0.00004 -0.00006 1.84523 A10 1.94845 -0.00004 -0.00013 -0.00041 -0.00054 1.94791 A11 1.92195 0.00002 0.00002 0.00016 0.00018 1.92213 A12 1.90443 0.00003 0.00005 0.00015 0.00020 1.90463 A13 1.96119 -0.00002 -0.00007 0.00000 -0.00007 1.96112 A14 1.85374 0.00001 0.00005 -0.00003 0.00002 1.85376 A15 1.97328 -0.00008 -0.00017 -0.00029 -0.00046 1.97281 A16 1.88562 -0.00002 -0.00001 -0.00008 -0.00009 1.88553 A17 1.91183 0.00010 0.00014 0.00026 0.00040 1.91223 A18 1.87321 0.00001 0.00007 0.00014 0.00021 1.87342 A19 1.98591 0.00015 0.00017 0.00038 0.00054 1.98646 A20 1.89955 -0.00007 0.00010 -0.00022 -0.00012 1.89944 A21 1.92720 -0.00005 -0.00009 -0.00032 -0.00041 1.92679 A22 1.91463 0.00000 -0.00002 0.00024 0.00022 1.91486 A23 1.89287 -0.00007 -0.00016 -0.00029 -0.00045 1.89242 A24 1.83789 0.00004 -0.00002 0.00020 0.00018 1.83807 A25 1.93546 -0.00006 -0.00003 -0.00035 -0.00038 1.93508 A26 1.93897 0.00001 0.00011 0.00004 0.00016 1.93913 A27 1.96095 0.00002 0.00001 0.00019 0.00021 1.96116 A28 1.87733 0.00001 -0.00005 0.00000 -0.00005 1.87728 A29 1.87178 0.00001 -0.00007 0.00002 -0.00005 1.87174 A30 1.87557 0.00000 0.00002 0.00010 0.00012 1.87569 A31 1.93276 0.00004 -0.00002 0.00027 0.00025 1.93302 A32 1.96691 -0.00003 -0.00004 -0.00010 -0.00014 1.96677 A33 1.94417 0.00001 0.00009 -0.00011 -0.00002 1.94415 A34 1.87043 0.00001 -0.00003 0.00006 0.00003 1.87046 A35 1.86241 -0.00002 0.00008 -0.00010 -0.00002 1.86240 A36 1.88238 0.00000 -0.00007 -0.00003 -0.00010 1.88228 A37 1.94500 -0.00003 -0.00006 -0.00004 -0.00010 1.94490 A38 1.94566 -0.00003 0.00021 -0.00019 0.00002 1.94568 A39 1.92815 -0.00003 -0.00010 0.00002 -0.00008 1.92807 A40 1.87821 0.00002 -0.00003 -0.00005 -0.00008 1.87813 A41 1.87303 0.00004 -0.00001 0.00016 0.00014 1.87318 A42 1.89109 0.00003 -0.00001 0.00011 0.00011 1.89120 A43 1.87661 -0.00002 0.00013 0.00019 0.00032 1.87693 A44 1.93134 -0.00004 0.00003 -0.00020 -0.00017 1.93116 A45 1.96284 -0.00002 0.00009 -0.00001 0.00008 1.96292 A46 1.92179 -0.00001 0.00002 0.00003 0.00004 1.92183 A47 1.88471 0.00003 0.00000 0.00019 0.00019 1.88490 A48 1.88938 0.00003 -0.00012 0.00002 -0.00010 1.88928 A49 1.87124 0.00002 -0.00002 -0.00002 -0.00003 1.87121 D1 2.99782 0.00003 0.00088 0.00444 0.00531 3.00314 D2 -1.13136 -0.00001 0.00082 0.00398 0.00480 -1.12656 D3 0.92165 0.00001 0.00085 0.00419 0.00504 0.92670 D4 -1.13293 0.00002 0.00103 0.00450 0.00553 -1.12740 D5 1.02108 -0.00002 0.00097 0.00404 0.00502 1.02609 D6 3.07409 0.00000 0.00100 0.00426 0.00526 3.07934 D7 0.87213 0.00003 0.00107 0.00458 0.00565 0.87778 D8 3.02613 -0.00001 0.00101 0.00413 0.00514 3.03127 D9 -1.20404 0.00001 0.00104 0.00434 0.00538 -1.19866 D10 -0.97124 0.00001 0.00113 0.00239 0.00352 -0.96772 D11 1.13819 0.00001 0.00121 0.00249 0.00370 1.14189 D12 -3.05933 0.00001 0.00126 0.00248 0.00373 -3.05560 D13 -3.10309 0.00002 0.00094 0.00227 0.00321 -3.09988 D14 -0.99366 0.00002 0.00102 0.00236 0.00338 -0.99028 D15 1.09201 0.00002 0.00107 0.00235 0.00342 1.09542 D16 1.16218 -0.00002 0.00091 0.00206 0.00297 1.16516 D17 -3.01157 -0.00002 0.00099 0.00216 0.00315 -3.00842 D18 -0.92591 -0.00002 0.00104 0.00215 0.00318 -0.92272 D19 -1.21785 0.00003 0.00031 0.00145 0.00176 -1.21609 D20 0.84038 0.00000 0.00029 0.00133 0.00162 0.84200 D21 2.89014 -0.00002 0.00032 0.00132 0.00164 2.89178 D22 2.92914 0.00004 0.00026 0.00164 0.00190 2.93104 D23 -1.29582 0.00001 0.00024 0.00153 0.00177 -1.29406 D24 0.75394 -0.00001 0.00026 0.00152 0.00178 0.75573 D25 0.81087 0.00002 0.00027 0.00162 0.00189 0.81276 D26 2.86910 -0.00001 0.00025 0.00150 0.00175 2.87085 D27 -1.36432 -0.00003 0.00027 0.00150 0.00177 -1.36255 D28 3.02689 0.00000 0.00047 0.00050 0.00097 3.02787 D29 -1.15742 -0.00001 0.00053 0.00029 0.00082 -1.15660 D30 0.94632 -0.00001 0.00060 0.00031 0.00091 0.94723 D31 -1.11738 0.00001 0.00056 0.00032 0.00088 -1.11651 D32 0.98149 -0.00001 0.00062 0.00010 0.00072 0.98221 D33 3.08523 -0.00001 0.00068 0.00013 0.00081 3.08605 D34 1.01101 0.00002 0.00053 0.00036 0.00089 1.01190 D35 3.10988 0.00001 0.00059 0.00014 0.00073 3.11061 D36 -1.06956 0.00001 0.00066 0.00017 0.00083 -1.06874 D37 -3.06303 0.00001 -0.00071 0.00304 0.00233 -3.06071 D38 1.14342 -0.00001 -0.00080 0.00286 0.00207 1.14549 D39 -1.00090 0.00001 -0.00068 0.00317 0.00249 -0.99841 D40 2.75870 -0.00001 0.00101 0.00267 0.00368 2.76238 D41 -1.38375 0.00004 0.00118 0.00308 0.00426 -1.37949 D42 0.62553 0.00002 0.00117 0.00302 0.00419 0.62972 D43 0.71944 0.00000 0.00100 0.00276 0.00375 0.72319 D44 2.86018 0.00005 0.00116 0.00317 0.00433 2.86451 D45 -1.41373 0.00002 0.00116 0.00311 0.00426 -1.40947 D46 -1.31581 -0.00006 0.00084 0.00249 0.00334 -1.31247 D47 0.82493 -0.00001 0.00101 0.00291 0.00392 0.82885 D48 2.83421 -0.00003 0.00100 0.00284 0.00384 2.83805 D49 3.04236 0.00000 0.00060 0.00036 0.00096 3.04332 D50 -1.14588 0.00002 0.00051 0.00057 0.00108 -1.14480 D51 0.97262 0.00000 0.00045 0.00037 0.00083 0.97344 D52 0.84056 0.00001 0.00071 0.00037 0.00108 0.84163 D53 2.93550 0.00003 0.00062 0.00058 0.00119 2.93669 D54 -1.22919 0.00001 0.00056 0.00038 0.00095 -1.22825 D55 -1.20252 -0.00002 0.00061 0.00025 0.00086 -1.20166 D56 0.89243 0.00000 0.00052 0.00045 0.00097 0.89340 D57 3.01092 -0.00002 0.00046 0.00026 0.00073 3.01165 D58 3.12756 0.00001 0.00161 0.00124 0.00285 3.13040 D59 -1.06877 0.00000 0.00159 0.00104 0.00263 -1.06614 D60 1.03304 0.00002 0.00171 0.00132 0.00303 1.03608 D61 0.99512 0.00000 0.00137 0.00108 0.00245 0.99757 D62 3.08198 -0.00001 0.00136 0.00087 0.00223 3.08421 D63 -1.09939 0.00001 0.00147 0.00116 0.00263 -1.09676 D64 -1.00363 -0.00001 0.00149 0.00087 0.00236 -1.00128 D65 1.08323 -0.00002 0.00147 0.00066 0.00214 1.08536 D66 -3.09815 0.00000 0.00159 0.00095 0.00254 -3.09560 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.014742 0.001800 NO RMS Displacement 0.004072 0.001200 NO Predicted change in Energy=-6.589765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026967 -0.012554 0.023448 2 6 0 -0.003288 0.013522 1.569430 3 6 0 1.458605 0.011086 2.139506 4 6 0 2.177054 -1.341416 1.912736 5 6 0 3.707460 -1.244771 1.955905 6 1 0 4.165423 -2.228636 1.801479 7 1 0 4.083506 -0.577580 1.170171 8 1 0 4.074346 -0.862624 2.915472 9 1 0 1.829893 -2.057974 2.668141 10 1 0 1.884657 -1.771894 0.950124 11 1 0 2.007223 0.786132 1.582112 12 6 0 1.524111 0.386121 3.632586 13 1 0 2.543643 0.276562 4.015666 14 1 0 1.217186 1.418839 3.822075 15 1 0 0.886046 -0.271737 4.239592 16 6 0 -0.799839 1.236785 2.057318 17 1 0 -0.935402 1.218708 3.144228 18 1 0 -0.291976 2.174634 1.801870 19 1 0 -1.795127 1.250011 1.605286 20 8 0 -0.691713 -1.186436 1.966360 21 1 0 -0.791213 -1.160915 2.931028 22 6 0 -1.331876 -0.203877 -0.660534 23 1 0 -1.822132 -1.111048 -0.297051 24 1 0 -2.009616 0.639287 -0.488321 25 1 0 -1.198479 -0.296633 -1.744518 26 1 0 0.489904 0.923013 -0.317965 27 1 0 0.689142 -0.820663 -0.304423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546497 0.000000 3 C 2.554965 1.569116 0.000000 4 C 3.155654 2.589904 1.548178 0.000000 5 C 4.335755 3.937298 2.582293 1.534063 0.000000 6 H 5.019883 4.739121 3.529515 2.180172 1.096160 7 H 4.253203 4.148577 2.859413 2.183898 1.097239 8 H 5.046552 4.382529 2.864890 2.198736 1.096088 9 H 3.798511 2.976376 2.167561 1.097549 2.166527 10 H 2.721216 2.671252 2.185216 1.094271 2.147572 11 H 2.643624 2.153890 1.101075 2.159772 2.674901 12 C 3.927627 2.593914 1.540854 2.523608 3.199700 13 H 4.728112 3.541203 2.183520 2.678536 2.812746 14 H 4.230257 2.922137 2.207055 3.490835 4.096202 15 H 4.310576 2.828791 2.195035 2.867956 3.757978 16 C 2.526081 1.539124 2.570926 3.940801 5.146275 17 H 3.490190 2.191187 2.863404 4.214046 5.388600 18 H 2.836953 2.192664 2.803475 4.297791 5.264176 19 H 2.723291 2.177356 3.522371 4.752709 6.051888 20 O 2.381051 1.439229 2.467368 2.873450 4.399572 21 H 3.231435 1.963181 2.657400 3.143263 4.603906 22 C 1.533262 2.604832 3.958942 4.497589 5.772706 23 H 2.174529 2.838415 4.237833 4.574900 5.972443 24 H 2.198744 2.941305 4.396438 5.216940 6.496836 25 H 2.169822 3.536514 4.715976 5.085401 6.217744 26 H 1.098253 2.152364 2.794486 3.598631 4.496937 27 H 1.094995 2.164867 2.693821 2.720453 3.794628 6 7 8 9 10 6 H 0.000000 7 H 1.769533 0.000000 8 H 1.765011 1.768448 0.000000 9 H 2.496984 3.084519 2.554918 0.000000 10 H 2.476956 2.511920 3.079627 1.742535 0.000000 11 H 3.714132 2.518006 2.961290 3.049565 2.637789 12 C 4.143239 3.680041 2.928705 2.645232 3.461592 13 H 3.716021 3.346278 2.202550 2.788426 3.745395 14 H 5.106758 4.385666 3.767010 3.714189 4.344468 15 H 4.530801 4.442818 3.502527 2.559482 3.750773 16 C 6.060397 5.284506 5.376023 4.259581 4.181453 17 H 6.301235 5.684451 5.429718 4.313949 4.659455 18 H 6.265556 5.207549 5.434134 4.813287 4.586751 19 H 6.904175 6.171527 6.374208 5.021275 4.806450 20 O 4.970426 4.879276 4.870420 2.758727 2.830756 21 H 5.194626 5.215724 4.874719 2.782807 3.384901 22 C 6.354641 5.728656 6.515290 4.951216 3.924154 23 H 6.442332 6.108509 6.719410 4.798574 3.966415 24 H 7.183263 6.430979 7.131349 5.655113 4.800862 25 H 6.714028 6.039347 7.059641 5.634263 4.352381 26 H 5.285298 4.168969 5.147022 4.427040 3.288755 27 H 4.301365 3.708804 4.672161 3.415903 1.976862 11 12 13 14 15 11 H 0.000000 12 C 2.144259 0.000000 13 H 2.543539 1.094622 0.000000 14 H 2.458030 1.093899 1.761181 0.000000 15 H 3.072186 1.099255 1.760228 1.772575 0.000000 16 C 2.882448 2.933571 3.991994 2.686243 3.143273 17 H 3.359519 2.642139 3.708206 2.265648 2.595943 18 H 2.694912 3.138228 4.067469 2.632495 3.648967 19 H 3.830612 3.984168 5.057910 3.743887 4.055117 20 O 3.364956 3.187337 4.099700 3.724921 2.914375 21 H 3.666308 2.871624 3.789992 3.388623 2.305683 22 C 4.142363 5.189956 6.092398 5.405989 5.379129 23 H 4.668459 5.374095 6.291659 5.710077 5.349748 24 H 4.521422 5.434445 6.414798 5.440540 5.618540 25 H 4.745037 6.065632 6.892877 6.305970 6.336832 26 H 2.435424 4.118821 4.839018 4.232578 4.728180 27 H 2.806803 4.201612 4.827654 4.724637 4.581285 16 17 18 19 20 16 C 0.000000 17 H 1.095480 0.000000 18 H 1.096695 1.769101 0.000000 19 H 1.093210 1.763080 1.775679 0.000000 20 O 2.427337 2.689140 3.388752 2.698920 0.000000 21 H 2.551942 2.393502 3.556702 2.928823 0.970122 22 C 3.121746 4.081319 3.578008 2.731728 2.876770 23 H 3.478571 4.249289 4.188383 3.032197 2.531118 24 H 2.881119 3.832112 3.248469 2.191388 3.331004 25 H 4.118768 5.124970 4.416535 3.737551 3.849568 26 H 2.721004 3.755758 2.582943 3.004528 3.326279 27 H 3.468138 4.323352 3.790893 3.755832 2.682724 21 22 23 24 25 21 H 0.000000 22 C 3.756003 0.000000 23 H 3.389067 1.093357 0.000000 24 H 4.051813 1.095406 1.770709 0.000000 25 H 4.772168 1.096093 1.774085 1.764064 0.000000 26 H 4.066937 2.169359 3.079505 2.521333 2.524525 27 H 3.574265 2.142838 2.528018 3.073852 2.431377 26 27 26 H 0.000000 27 H 1.755074 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 -1.357839 -0.962982 -0.554477 2 6 0 -0.670445 0.297662 0.019908 3 6 0 0.856188 0.294432 -0.342727 4 6 0 1.639998 -0.802826 0.417879 5 6 0 2.961051 -1.198854 -0.253931 6 1 0 3.480338 -1.968329 0.329006 7 1 0 2.787269 -1.605337 -1.258174 8 1 0 3.647501 -0.350527 -0.356586 9 1 0 1.834434 -0.454884 1.440496 10 1 0 1.026020 -1.701621 0.530254 11 1 0 0.915943 0.071714 -1.419385 12 6 0 1.532080 1.660816 -0.118239 13 1 0 2.611512 1.591900 -0.286393 14 1 0 1.149657 2.435939 -0.788726 15 1 0 1.394880 2.011126 0.914630 16 6 0 -1.374497 1.562517 -0.502926 17 1 0 -0.982564 2.466076 -0.023292 18 1 0 -1.241968 1.677447 -1.585500 19 1 0 -2.445878 1.519448 -0.289864 20 8 0 -0.840753 0.218845 1.446850 21 1 0 -0.483221 1.035472 1.829511 22 6 0 -2.809927 -1.182175 -0.113694 23 1 0 -2.883156 -1.200464 0.977054 24 1 0 -3.482510 -0.401357 -0.485003 25 1 0 -3.180287 -2.139287 -0.498650 26 1 0 -1.303575 -0.903960 -1.649799 27 1 0 -0.778029 -1.845658 -0.265136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2346879 1.0435655 0.8640880 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 512.1206440036 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= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 0.000020 -0.000057 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -390.915800097 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000047259 -0.000038813 -0.000061224 2 6 0.000070642 0.000172335 0.000028657 3 6 0.000064275 -0.000103387 0.000008409 4 6 0.000033566 0.000039502 0.000070365 5 6 -0.000000577 -0.000010216 -0.000006919 6 1 -0.000015129 -0.000027354 -0.000003598 7 1 0.000005009 0.000006418 -0.000014123 8 1 0.000002177 -0.000007261 -0.000000740 9 1 -0.000040335 0.000000228 0.000008231 10 1 0.000015154 0.000013652 -0.000043917 11 1 -0.000012184 0.000025196 -0.000034372 12 6 0.000014947 0.000061578 0.000012178 13 1 -0.000018189 -0.000013964 0.000011491 14 1 -0.000000235 -0.000006234 -0.000007836 15 1 -0.000014511 -0.000027245 0.000017007 16 6 -0.000092199 0.000031679 0.000022851 17 1 0.000014895 -0.000011148 -0.000013422 18 1 0.000043637 0.000016894 -0.000015917 19 1 0.000008814 -0.000005251 -0.000012764 20 8 -0.000077856 -0.000194501 -0.000073268 21 1 0.000002594 0.000035237 0.000045724 22 6 -0.000088646 -0.000003171 -0.000013414 23 1 0.000010453 -0.000017262 0.000023952 24 1 0.000015891 0.000031933 0.000008844 25 1 0.000021280 0.000005419 -0.000003314 26 1 0.000006422 0.000032320 0.000016600 27 1 -0.000017154 -0.000006582 0.000030519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194501 RMS 0.000044240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163623 RMS 0.000025059 Search for a local minimum. Step number 11 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 3 2 4 5 6 7 8 9 10 11 DE= -1.12D-06 DEPred=-6.59D-07 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 9.3134D-01 7.4208D-02 Trust test= 1.70D+00 RLast= 2.47D-02 DXMaxT set to 5.54D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00191 0.00253 0.00257 0.00327 Eigenvalues --- 0.00354 0.00426 0.00546 0.03243 0.03373 Eigenvalues --- 0.03609 0.04705 0.04731 0.04947 0.04979 Eigenvalues --- 0.05172 0.05249 0.05315 0.05351 0.05371 Eigenvalues --- 0.05455 0.05474 0.05557 0.05605 0.07224 Eigenvalues --- 0.07490 0.08568 0.09128 0.12436 0.12565 Eigenvalues --- 0.15608 0.15848 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16036 0.16059 Eigenvalues --- 0.16141 0.16193 0.16580 0.16962 0.17963 Eigenvalues --- 0.20385 0.22059 0.24164 0.25200 0.27857 Eigenvalues --- 0.28410 0.28678 0.28740 0.29063 0.29796 Eigenvalues --- 0.30507 0.31940 0.32025 0.32028 0.32077 Eigenvalues --- 0.32103 0.32131 0.32170 0.32227 0.32254 Eigenvalues --- 0.32289 0.32325 0.32337 0.32522 0.32862 Eigenvalues --- 0.33194 0.33338 0.34622 0.46018 0.58833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.95025014D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90457 -0.83169 -0.16272 0.06794 0.02190 Iteration 1 RMS(Cart)= 0.00522427 RMS(Int)= 0.00001587 Iteration 2 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92246 -0.00001 0.00033 -0.00021 0.00011 2.92257 R2 2.89745 0.00003 0.00012 0.00002 0.00014 2.89759 R3 2.07540 0.00002 0.00006 -0.00004 0.00002 2.07542 R4 2.06924 -0.00001 -0.00013 -0.00004 -0.00017 2.06908 R5 2.96520 0.00005 0.00050 0.00006 0.00056 2.96576 R6 2.90852 0.00003 0.00027 -0.00005 0.00022 2.90874 R7 2.71975 0.00016 -0.00010 0.00009 -0.00001 2.71974 R8 2.92563 -0.00003 -0.00007 -0.00008 -0.00016 2.92547 R9 2.08073 0.00003 -0.00001 0.00005 0.00004 2.08077 R10 2.91179 0.00003 0.00011 -0.00002 0.00009 2.91188 R11 2.89896 0.00000 -0.00001 0.00000 0.00000 2.89895 R12 2.07407 0.00002 -0.00003 0.00000 -0.00003 2.07404 R13 2.06787 0.00003 0.00005 0.00002 0.00007 2.06794 R14 2.07144 0.00002 0.00001 0.00001 0.00002 2.07147 R15 2.07348 0.00002 0.00003 0.00001 0.00004 2.07352 R16 2.07131 0.00000 -0.00004 -0.00004 -0.00008 2.07122 R17 2.06854 -0.00001 -0.00010 -0.00001 -0.00011 2.06843 R18 2.06717 -0.00001 -0.00003 -0.00003 -0.00006 2.06711 R19 2.07729 0.00003 0.00005 0.00004 0.00009 2.07738 R20 2.07016 -0.00001 -0.00006 0.00000 -0.00006 2.07010 R21 2.07245 0.00004 0.00005 0.00000 0.00006 2.07251 R22 2.06587 0.00000 -0.00010 0.00002 -0.00008 2.06579 R23 1.83326 0.00005 0.00019 -0.00005 0.00014 1.83341 R24 2.06615 0.00002 0.00004 0.00004 0.00009 2.06623 R25 2.07002 0.00001 -0.00001 0.00000 -0.00002 2.07000 R26 2.07132 0.00000 -0.00001 -0.00001 -0.00002 2.07129 A1 2.01608 -0.00007 -0.00004 -0.00025 -0.00029 2.01579 A2 1.88037 0.00001 0.00016 0.00007 0.00023 1.88060 A3 1.90033 0.00000 -0.00047 -0.00014 -0.00060 1.89973 A4 1.91898 0.00002 0.00009 0.00017 0.00026 1.91924 A5 1.88628 0.00003 0.00001 -0.00005 -0.00004 1.88624 A6 1.85531 0.00000 0.00026 0.00024 0.00050 1.85581 A7 1.92297 0.00002 0.00009 0.00038 0.00047 1.92344 A8 1.91815 -0.00002 0.00009 0.00006 0.00014 1.91830 A9 1.84523 -0.00003 -0.00015 -0.00055 -0.00070 1.84453 A10 1.94791 0.00000 -0.00051 0.00029 -0.00022 1.94769 A11 1.92213 0.00000 0.00023 -0.00019 0.00004 1.92217 A12 1.90463 0.00002 0.00028 -0.00004 0.00024 1.90488 A13 1.96112 -0.00001 -0.00004 0.00004 0.00000 1.96112 A14 1.85376 0.00000 -0.00007 -0.00005 -0.00013 1.85363 A15 1.97281 -0.00003 -0.00039 -0.00023 -0.00062 1.97219 A16 1.88553 0.00000 -0.00005 0.00018 0.00013 1.88566 A17 1.91223 0.00003 0.00037 0.00001 0.00038 1.91261 A18 1.87342 0.00001 0.00019 0.00007 0.00027 1.87369 A19 1.98646 0.00009 0.00052 0.00029 0.00080 1.98726 A20 1.89944 -0.00005 -0.00022 0.00007 -0.00015 1.89928 A21 1.92679 -0.00003 -0.00041 -0.00012 -0.00053 1.92626 A22 1.91486 0.00000 0.00024 0.00019 0.00043 1.91528 A23 1.89242 -0.00005 -0.00036 -0.00043 -0.00080 1.89162 A24 1.83807 0.00002 0.00022 -0.00001 0.00022 1.83829 A25 1.93508 -0.00003 -0.00043 -0.00005 -0.00048 1.93460 A26 1.93913 0.00000 0.00014 -0.00005 0.00009 1.93922 A27 1.96116 0.00001 0.00016 0.00015 0.00031 1.96147 A28 1.87728 0.00001 -0.00001 -0.00001 -0.00002 1.87725 A29 1.87174 0.00001 0.00002 -0.00004 -0.00002 1.87172 A30 1.87569 0.00000 0.00013 -0.00001 0.00012 1.87581 A31 1.93302 0.00002 0.00018 0.00013 0.00031 1.93333 A32 1.96677 -0.00001 -0.00013 0.00000 -0.00013 1.96664 A33 1.94415 -0.00001 -0.00002 -0.00013 -0.00015 1.94400 A34 1.87046 0.00000 0.00016 -0.00012 0.00004 1.87050 A35 1.86240 -0.00001 -0.00009 0.00001 -0.00009 1.86231 A36 1.88228 0.00001 -0.00010 0.00012 0.00002 1.88230 A37 1.94490 -0.00002 -0.00019 0.00005 -0.00014 1.94476 A38 1.94568 -0.00004 -0.00005 -0.00023 -0.00028 1.94540 A39 1.92807 -0.00001 -0.00008 0.00010 0.00002 1.92809 A40 1.87813 0.00002 -0.00005 0.00007 0.00002 1.87815 A41 1.87318 0.00002 0.00022 -0.00003 0.00020 1.87337 A42 1.89120 0.00002 0.00017 0.00004 0.00020 1.89140 A43 1.87693 -0.00006 0.00016 -0.00035 -0.00019 1.87673 A44 1.93116 -0.00003 -0.00022 -0.00008 -0.00030 1.93086 A45 1.96292 -0.00003 0.00001 -0.00010 -0.00009 1.96283 A46 1.92183 -0.00002 -0.00002 -0.00002 -0.00004 1.92179 A47 1.88490 0.00003 0.00021 0.00019 0.00040 1.88530 A48 1.88928 0.00002 0.00001 0.00002 0.00002 1.88931 A49 1.87121 0.00002 0.00002 0.00001 0.00003 1.87124 D1 3.00314 0.00000 0.00410 0.00148 0.00558 3.00871 D2 -1.12656 0.00001 0.00357 0.00214 0.00572 -1.12084 D3 0.92670 0.00001 0.00386 0.00182 0.00569 0.93238 D4 -1.12740 -0.00001 0.00432 0.00158 0.00590 -1.12150 D5 1.02609 0.00000 0.00380 0.00224 0.00604 1.03213 D6 3.07934 0.00000 0.00408 0.00192 0.00601 3.08535 D7 0.87778 0.00000 0.00447 0.00183 0.00630 0.88408 D8 3.03127 0.00001 0.00395 0.00249 0.00644 3.03771 D9 -1.19866 0.00001 0.00424 0.00218 0.00641 -1.19225 D10 -0.96772 0.00000 0.00326 0.00165 0.00492 -0.96280 D11 1.14189 0.00000 0.00339 0.00176 0.00515 1.14704 D12 -3.05560 0.00000 0.00341 0.00170 0.00511 -3.05049 D13 -3.09988 0.00002 0.00300 0.00161 0.00461 -3.09527 D14 -0.99028 0.00002 0.00313 0.00172 0.00485 -0.98543 D15 1.09542 0.00002 0.00315 0.00166 0.00480 1.10023 D16 1.16516 -0.00001 0.00264 0.00126 0.00390 1.16905 D17 -3.00842 -0.00002 0.00276 0.00137 0.00413 -3.00429 D18 -0.92272 -0.00002 0.00278 0.00130 0.00409 -0.91864 D19 -1.21609 0.00002 0.00141 0.00077 0.00218 -1.21391 D20 0.84200 0.00001 0.00128 0.00098 0.00226 0.84425 D21 2.89178 0.00000 0.00125 0.00091 0.00216 2.89394 D22 2.93104 0.00002 0.00158 0.00023 0.00181 2.93286 D23 -1.29406 0.00001 0.00145 0.00044 0.00189 -1.29216 D24 0.75573 0.00000 0.00142 0.00037 0.00179 0.75752 D25 0.81276 -0.00001 0.00141 0.00022 0.00163 0.81439 D26 2.87085 -0.00002 0.00128 0.00042 0.00170 2.87255 D27 -1.36255 -0.00003 0.00125 0.00035 0.00161 -1.36095 D28 3.02787 -0.00002 0.00090 -0.00037 0.00053 3.02840 D29 -1.15660 -0.00002 0.00067 -0.00040 0.00028 -1.15633 D30 0.94723 -0.00002 0.00080 -0.00044 0.00036 0.94759 D31 -1.11651 0.00000 0.00073 0.00036 0.00108 -1.11542 D32 0.98221 0.00000 0.00050 0.00033 0.00083 0.98304 D33 3.08605 0.00000 0.00062 0.00029 0.00091 3.08696 D34 1.01190 0.00002 0.00087 0.00028 0.00115 1.01305 D35 3.11061 0.00001 0.00065 0.00025 0.00090 3.11151 D36 -1.06874 0.00001 0.00077 0.00021 0.00098 -1.06775 D37 -3.06071 0.00002 0.00103 0.00237 0.00341 -3.05730 D38 1.14549 0.00001 0.00089 0.00233 0.00323 1.14871 D39 -0.99841 -0.00001 0.00120 0.00212 0.00332 -0.99509 D40 2.76238 -0.00001 0.00405 0.00184 0.00589 2.76827 D41 -1.37949 0.00002 0.00455 0.00233 0.00688 -1.37261 D42 0.62972 0.00001 0.00446 0.00230 0.00676 0.63647 D43 0.72319 0.00000 0.00420 0.00177 0.00597 0.72916 D44 2.86451 0.00003 0.00470 0.00226 0.00696 2.87147 D45 -1.40947 0.00002 0.00461 0.00222 0.00683 -1.40263 D46 -1.31247 -0.00003 0.00379 0.00158 0.00537 -1.30710 D47 0.82885 0.00001 0.00429 0.00206 0.00636 0.83520 D48 2.83805 -0.00001 0.00421 0.00203 0.00623 2.84429 D49 3.04332 0.00000 0.00052 -0.00066 -0.00013 3.04319 D50 -1.14480 0.00001 0.00076 -0.00072 0.00004 -1.14476 D51 0.97344 0.00000 0.00053 -0.00066 -0.00013 0.97331 D52 0.84163 0.00000 0.00058 -0.00054 0.00003 0.84167 D53 2.93669 0.00001 0.00082 -0.00061 0.00021 2.93690 D54 -1.22825 0.00001 0.00058 -0.00055 0.00004 -1.22821 D55 -1.20166 -0.00002 0.00033 -0.00080 -0.00047 -1.20213 D56 0.89340 -0.00001 0.00057 -0.00087 -0.00030 0.89310 D57 3.01165 -0.00001 0.00034 -0.00081 -0.00047 3.01118 D58 3.13040 0.00001 0.00203 0.00089 0.00292 3.13333 D59 -1.06614 0.00000 0.00182 0.00081 0.00264 -1.06351 D60 1.03608 0.00001 0.00219 0.00088 0.00307 1.03915 D61 0.99757 0.00000 0.00178 0.00046 0.00224 0.99981 D62 3.08421 -0.00001 0.00157 0.00038 0.00195 3.08616 D63 -1.09676 0.00000 0.00194 0.00045 0.00239 -1.09437 D64 -1.00128 0.00000 0.00159 0.00060 0.00219 -0.99909 D65 1.08536 -0.00001 0.00138 0.00053 0.00190 1.08727 D66 -3.09560 0.00000 0.00175 0.00059 0.00234 -3.09326 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.018895 0.001800 NO RMS Displacement 0.005222 0.001200 NO Predicted change in Energy=-5.645808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025521 -0.015781 0.022828 2 6 0 -0.003075 0.012289 1.568867 3 6 0 1.459445 0.011461 2.138156 4 6 0 2.179582 -1.339810 1.909976 5 6 0 3.709808 -1.243752 1.960201 6 1 0 4.167768 -2.226929 1.801366 7 1 0 4.089396 -0.571857 1.180170 8 1 0 4.073035 -0.868003 2.923629 9 1 0 1.828526 -2.059324 2.660734 10 1 0 1.892096 -1.766225 0.944041 11 1 0 2.006525 0.787771 1.580963 12 6 0 1.524395 0.385640 3.631526 13 1 0 2.543912 0.277369 4.014849 14 1 0 1.215839 1.417742 3.821544 15 1 0 0.887167 -0.273608 4.237986 16 6 0 -0.800004 1.235644 2.056275 17 1 0 -0.933745 1.218901 3.143399 18 1 0 -0.293020 2.173434 1.798743 19 1 0 -1.795925 1.247434 1.605699 20 8 0 -0.690350 -1.187878 1.967138 21 1 0 -0.791838 -1.160120 2.931612 22 6 0 -1.335202 -0.201159 -0.659222 23 1 0 -1.831475 -1.102834 -0.290135 24 1 0 -2.006587 0.647949 -0.491431 25 1 0 -1.203168 -0.301119 -1.742720 26 1 0 0.493060 0.916843 -0.320401 27 1 0 0.682815 -0.828138 -0.304072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546558 0.000000 3 C 2.555679 1.569413 0.000000 4 C 3.155053 2.590081 1.548095 0.000000 5 C 4.339965 3.939072 2.582898 1.534061 0.000000 6 H 5.021015 4.739630 3.529707 2.179831 1.096172 7 H 4.261895 4.152184 2.859133 2.183978 1.097259 8 H 5.052059 4.384629 2.867277 2.198922 1.096045 9 H 3.792814 2.972964 2.167362 1.097532 2.166824 10 H 2.719704 2.673049 2.184780 1.094307 2.147006 11 H 2.645346 2.154068 1.101098 2.159814 2.678074 12 C 3.928163 2.593669 1.540902 2.523921 3.197542 13 H 4.729108 3.541221 2.183747 2.679271 2.809751 14 H 4.231086 2.921576 2.206980 3.490986 4.094879 15 H 4.310043 2.828157 2.195006 2.868232 3.754569 16 C 2.526353 1.539239 2.571077 3.941103 5.147333 17 H 3.490357 2.191166 2.862828 4.214397 5.387690 18 H 2.836901 2.192591 2.803651 4.297559 5.265535 19 H 2.723758 2.177441 3.522581 4.753007 6.053493 20 O 2.380467 1.439225 2.467647 2.874519 4.400518 21 H 3.230884 1.963101 2.659032 3.147279 4.606023 22 C 1.533338 2.604707 3.959872 4.500112 5.779317 23 H 2.174411 2.835918 4.238916 4.580963 5.982448 24 H 2.198741 2.943289 4.396957 5.219382 6.501247 25 H 2.169851 3.536249 4.716823 5.085673 6.223947 26 H 1.098265 2.152602 2.792511 3.593246 4.496308 27 H 1.094908 2.164408 2.696768 2.721052 3.802940 6 7 8 9 10 6 H 0.000000 7 H 1.769545 0.000000 8 H 1.764973 1.768507 0.000000 9 H 2.497731 3.084827 2.554639 0.000000 10 H 2.475064 2.512051 3.079296 1.742693 0.000000 11 H 3.715907 2.519440 2.968974 3.050170 2.634702 12 C 4.142756 3.674939 2.927167 2.648165 3.462412 13 H 3.715902 3.338429 2.200194 2.793839 3.745798 14 H 5.106724 4.380946 3.767553 3.716565 4.344536 15 H 4.529341 4.437732 3.497227 2.561770 3.753380 16 C 6.060788 5.285910 5.378117 4.258092 4.182783 17 H 6.300813 5.682696 5.428749 4.313915 4.661923 18 H 6.265927 5.208150 5.438579 4.812507 4.585429 19 H 6.904718 6.174780 6.376262 5.018405 4.808475 20 O 4.970756 4.883111 4.868987 2.754129 2.837293 21 H 5.197425 5.219200 4.873642 2.783567 3.394304 22 C 6.359318 5.739952 6.521544 4.948136 3.928783 23 H 6.452045 6.123761 6.726564 4.797719 3.978474 24 H 7.186412 6.437639 7.136004 5.654517 4.805054 25 H 6.716864 6.052093 7.066434 5.627864 4.352687 26 H 5.280974 4.171520 5.150303 4.419072 3.279477 27 H 4.305158 3.724708 4.681157 3.408598 1.974880 11 12 13 14 15 11 H 0.000000 12 C 2.144520 0.000000 13 H 2.544229 1.094566 0.000000 14 H 2.458099 1.093869 1.761135 0.000000 15 H 3.072338 1.099301 1.760162 1.772601 0.000000 16 C 2.881512 2.933727 3.992002 2.685695 3.143923 17 H 3.357420 2.641031 3.706752 2.262770 2.596426 18 H 2.693584 3.139792 4.068707 2.634283 3.651132 19 H 3.830213 3.983866 5.057591 3.742953 4.054811 20 O 3.365331 3.186101 4.098844 3.723122 2.912251 21 H 3.667337 2.871269 3.790383 3.386461 2.304686 22 C 4.142891 5.189619 6.092902 5.404249 5.378366 23 H 4.669650 5.371856 6.291412 5.704851 5.346262 24 H 4.518787 5.434649 6.414900 5.438599 5.620540 25 H 4.747070 6.065786 6.893828 6.306117 6.335543 26 H 2.433602 4.118683 4.838317 4.234266 4.727725 27 H 2.813667 4.203622 4.831036 4.727451 4.580345 16 17 18 19 20 16 C 0.000000 17 H 1.095448 0.000000 18 H 1.096725 1.769113 0.000000 19 H 1.093169 1.763148 1.775800 0.000000 20 O 2.427638 2.689873 3.388900 2.698830 0.000000 21 H 2.550680 2.392642 3.555952 2.926185 0.970196 22 C 3.118455 4.078929 3.573014 2.727738 2.878752 23 H 3.469589 4.240935 4.179017 3.019803 2.530747 24 H 2.879589 3.832618 3.241653 2.191281 3.338757 25 H 4.117832 5.124178 4.415172 3.736480 3.848684 26 H 2.724377 3.758313 2.586061 3.009751 3.326130 27 H 3.468311 4.323042 3.792561 3.754914 2.678318 21 22 23 24 25 21 H 0.000000 22 C 3.756186 0.000000 23 H 3.385821 1.093402 0.000000 24 H 4.057333 1.095398 1.770995 0.000000 25 H 4.770372 1.096081 1.774124 1.764068 0.000000 26 H 4.066979 2.169624 3.079524 2.519879 2.526581 27 H 3.571339 2.142809 2.529290 3.073568 2.429896 26 27 26 H 0.000000 27 H 1.755344 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 -1.358565 -0.964776 -0.551856 2 6 0 -0.670534 0.296585 0.020352 3 6 0 0.856082 0.293590 -0.343645 4 6 0 1.640380 -0.804492 0.415096 5 6 0 2.964976 -1.194936 -0.252992 6 1 0 3.482012 -1.967446 0.327951 7 1 0 2.796385 -1.595680 -1.260444 8 1 0 3.651220 -0.345521 -0.347221 9 1 0 1.829468 -0.460436 1.440010 10 1 0 1.028409 -1.705514 0.520735 11 1 0 0.914763 0.072076 -1.420634 12 6 0 1.531477 1.660083 -0.117996 13 1 0 2.610824 1.592203 -0.286749 14 1 0 1.148108 2.435700 -0.787321 15 1 0 1.394602 2.009050 0.915420 16 6 0 -1.375198 1.561049 -0.502944 17 1 0 -0.982187 2.465001 -0.025011 18 1 0 -1.244028 1.674485 -1.585871 19 1 0 -2.446229 1.518439 -0.288246 20 8 0 -0.839663 0.218468 1.447468 21 1 0 -0.484662 1.036801 1.829025 22 6 0 -2.812673 -1.179018 -0.115055 23 1 0 -2.889959 -1.188048 0.975575 24 1 0 -3.483021 -0.400854 -0.495828 25 1 0 -3.182246 -2.139090 -0.493304 26 1 0 -1.300218 -0.910238 -1.647213 27 1 0 -0.781611 -1.847183 -0.256381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2380301 1.0423813 0.8636238 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 512.0946934447 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= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000034 -0.000090 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) = -390.915800906 A.U. after 8 cycles NFock= 8 Conv=0.21D-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 0.000022669 -0.000000418 0.000014602 2 6 0.000102654 0.000185979 -0.000044345 3 6 -0.000021603 -0.000075911 -0.000003134 4 6 -0.000005853 0.000043142 0.000020357 5 6 -0.000012170 -0.000009021 -0.000001159 6 1 -0.000003679 -0.000012996 0.000002093 7 1 0.000000638 0.000001597 -0.000005797 8 1 0.000009080 -0.000002243 0.000005649 9 1 -0.000014871 -0.000004392 -0.000000117 10 1 0.000001362 -0.000007610 -0.000020033 11 1 0.000006661 0.000011212 -0.000011996 12 6 -0.000005690 0.000010112 0.000002322 13 1 0.000003450 -0.000002007 0.000008721 14 1 0.000005829 0.000005354 0.000001714 15 1 -0.000000691 -0.000008970 0.000002070 16 6 -0.000003435 -0.000030541 -0.000000146 17 1 -0.000004624 0.000002218 -0.000000990 18 1 0.000016434 0.000011705 -0.000008818 19 1 -0.000001531 0.000003046 -0.000006336 20 8 -0.000088586 -0.000154173 0.000078424 21 1 0.000001613 0.000003874 -0.000019432 22 6 -0.000034825 -0.000003822 -0.000004979 23 1 0.000008477 0.000003657 0.000002893 24 1 0.000003565 0.000017885 0.000003380 25 1 0.000008024 0.000008649 -0.000007521 26 1 0.000003732 0.000009165 -0.000008656 27 1 0.000003371 -0.000005491 0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185979 RMS 0.000035156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185683 RMS 0.000017550 Search for a local minimum. Step number 12 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 3 2 4 5 6 7 8 9 10 11 12 DE= -8.09D-07 DEPred=-5.65D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.19D-02 DXMaxT set to 5.54D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00193 0.00251 0.00260 0.00318 Eigenvalues --- 0.00351 0.00444 0.00549 0.03239 0.03397 Eigenvalues --- 0.03600 0.04658 0.04725 0.04882 0.04986 Eigenvalues --- 0.05120 0.05220 0.05312 0.05368 0.05374 Eigenvalues --- 0.05459 0.05482 0.05563 0.05575 0.07203 Eigenvalues --- 0.07467 0.08578 0.09054 0.12378 0.12557 Eigenvalues --- 0.15107 0.15836 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16049 0.16061 Eigenvalues --- 0.16153 0.16165 0.16509 0.17101 0.17967 Eigenvalues --- 0.20376 0.22400 0.23957 0.24765 0.28173 Eigenvalues --- 0.28478 0.28702 0.28831 0.29080 0.29870 Eigenvalues --- 0.30571 0.31968 0.32013 0.32027 0.32077 Eigenvalues --- 0.32106 0.32107 0.32182 0.32226 0.32257 Eigenvalues --- 0.32278 0.32325 0.32337 0.32520 0.32881 Eigenvalues --- 0.33208 0.33335 0.34283 0.43073 0.59933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.86644462D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08322 0.05929 -0.23236 0.03527 0.05458 Iteration 1 RMS(Cart)= 0.00114550 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92257 -0.00001 0.00011 -0.00008 0.00003 2.92260 R2 2.89759 0.00002 0.00007 0.00001 0.00008 2.89767 R3 2.07542 0.00001 0.00003 0.00000 0.00003 2.07545 R4 2.06908 0.00001 -0.00003 0.00000 -0.00002 2.06906 R5 2.96576 -0.00002 0.00010 -0.00014 -0.00004 2.96573 R6 2.90874 -0.00002 0.00006 -0.00012 -0.00005 2.90869 R7 2.71974 0.00019 0.00019 0.00025 0.00045 2.72019 R8 2.92547 -0.00004 -0.00006 -0.00009 -0.00014 2.92533 R9 2.08077 0.00002 0.00003 0.00002 0.00005 2.08082 R10 2.91188 0.00002 0.00006 -0.00001 0.00005 2.91193 R11 2.89895 0.00000 -0.00002 0.00002 0.00000 2.89895 R12 2.07404 0.00001 0.00001 0.00000 0.00000 2.07404 R13 2.06794 0.00002 0.00003 0.00002 0.00005 2.06800 R14 2.07147 0.00001 0.00001 0.00000 0.00002 2.07148 R15 2.07352 0.00001 0.00002 0.00002 0.00003 2.07355 R16 2.07122 0.00001 0.00000 0.00001 0.00001 2.07124 R17 2.06843 0.00001 -0.00002 0.00002 0.00000 2.06843 R18 2.06711 0.00001 -0.00001 0.00002 0.00001 2.06712 R19 2.07738 0.00001 0.00004 -0.00002 0.00002 2.07740 R20 2.07010 0.00000 -0.00002 0.00001 -0.00001 2.07008 R21 2.07251 0.00002 0.00004 0.00002 0.00005 2.07256 R22 2.06579 0.00001 -0.00003 0.00001 -0.00001 2.06578 R23 1.83341 -0.00002 0.00007 -0.00007 0.00000 1.83341 R24 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R25 2.07000 0.00001 0.00000 0.00001 0.00001 2.07001 R26 2.07129 0.00001 0.00000 0.00001 0.00001 2.07130 A1 2.01579 -0.00002 -0.00009 0.00001 -0.00008 2.01571 A2 1.88060 0.00001 -0.00003 0.00011 0.00008 1.88069 A3 1.89973 0.00000 -0.00006 -0.00004 -0.00010 1.89963 A4 1.91924 0.00000 0.00002 -0.00005 -0.00002 1.91921 A5 1.88624 0.00001 0.00007 -0.00003 0.00003 1.88627 A6 1.85581 0.00000 0.00011 -0.00001 0.00009 1.85591 A7 1.92344 0.00000 0.00003 0.00005 0.00008 1.92352 A8 1.91830 -0.00001 -0.00001 0.00002 0.00001 1.91831 A9 1.84453 0.00001 -0.00008 0.00005 -0.00003 1.84450 A10 1.94769 0.00002 -0.00003 0.00004 0.00000 1.94769 A11 1.92217 -0.00001 0.00005 -0.00013 -0.00008 1.92209 A12 1.90488 0.00000 0.00004 -0.00002 0.00001 1.90489 A13 1.96112 0.00000 -0.00001 0.00006 0.00005 1.96117 A14 1.85363 0.00000 -0.00011 0.00000 -0.00011 1.85352 A15 1.97219 0.00000 -0.00008 -0.00003 -0.00011 1.97208 A16 1.88566 0.00000 0.00003 -0.00003 0.00000 1.88566 A17 1.91261 0.00001 0.00011 0.00003 0.00014 1.91275 A18 1.87369 0.00000 0.00006 -0.00003 0.00002 1.87371 A19 1.98726 0.00001 0.00016 -0.00001 0.00015 1.98741 A20 1.89928 -0.00001 -0.00008 0.00002 -0.00006 1.89923 A21 1.92626 0.00000 -0.00014 0.00007 -0.00007 1.92619 A22 1.91528 0.00001 0.00012 0.00003 0.00015 1.91543 A23 1.89162 -0.00001 -0.00012 -0.00009 -0.00020 1.89142 A24 1.83829 0.00000 0.00006 -0.00004 0.00002 1.83830 A25 1.93460 -0.00001 -0.00012 0.00001 -0.00011 1.93449 A26 1.93922 -0.00001 0.00000 -0.00002 -0.00002 1.93920 A27 1.96147 0.00001 0.00005 0.00008 0.00013 1.96160 A28 1.87725 0.00000 0.00002 -0.00001 0.00001 1.87726 A29 1.87172 0.00000 0.00004 -0.00004 0.00000 1.87171 A30 1.87581 0.00000 0.00002 -0.00003 0.00000 1.87581 A31 1.93333 0.00001 0.00007 -0.00001 0.00006 1.93339 A32 1.96664 0.00000 -0.00004 0.00003 -0.00001 1.96663 A33 1.94400 0.00000 -0.00003 -0.00002 -0.00005 1.94395 A34 1.87050 -0.00001 0.00009 -0.00009 0.00000 1.87049 A35 1.86231 0.00000 -0.00007 0.00002 -0.00005 1.86226 A36 1.88230 0.00000 -0.00001 0.00006 0.00005 1.88235 A37 1.94476 0.00001 -0.00005 0.00007 0.00002 1.94478 A38 1.94540 -0.00001 -0.00013 0.00002 -0.00011 1.94529 A39 1.92809 0.00000 -0.00001 0.00000 -0.00001 1.92808 A40 1.87815 0.00000 0.00003 0.00001 0.00004 1.87819 A41 1.87337 0.00000 0.00011 -0.00007 0.00004 1.87341 A42 1.89140 0.00000 0.00007 -0.00003 0.00004 1.89144 A43 1.87673 -0.00001 -0.00010 0.00004 -0.00007 1.87667 A44 1.93086 -0.00001 -0.00009 -0.00001 -0.00010 1.93076 A45 1.96283 -0.00001 -0.00007 0.00000 -0.00007 1.96276 A46 1.92179 -0.00001 -0.00003 -0.00001 -0.00005 1.92175 A47 1.88530 0.00001 0.00007 0.00006 0.00013 1.88543 A48 1.88931 0.00001 0.00008 -0.00001 0.00007 1.88938 A49 1.87124 0.00001 0.00005 -0.00003 0.00002 1.87126 D1 3.00871 0.00000 0.00067 0.00081 0.00147 3.01019 D2 -1.12084 0.00001 0.00064 0.00090 0.00154 -1.11930 D3 0.93238 0.00001 0.00064 0.00091 0.00154 0.93393 D4 -1.12150 -0.00001 0.00061 0.00084 0.00145 -1.12005 D5 1.03213 0.00000 0.00058 0.00093 0.00152 1.03365 D6 3.08535 0.00000 0.00058 0.00094 0.00152 3.08687 D7 0.88408 0.00000 0.00069 0.00087 0.00156 0.88564 D8 3.03771 0.00001 0.00066 0.00096 0.00162 3.03934 D9 -1.19225 0.00000 0.00066 0.00097 0.00163 -1.19062 D10 -0.96280 0.00000 0.00029 0.00029 0.00058 -0.96222 D11 1.14704 0.00000 0.00028 0.00036 0.00064 1.14767 D12 -3.05049 0.00000 0.00027 0.00032 0.00059 -3.04991 D13 -3.09527 0.00000 0.00038 0.00017 0.00055 -3.09472 D14 -0.98543 0.00000 0.00036 0.00024 0.00060 -0.98483 D15 1.10023 0.00000 0.00035 0.00020 0.00055 1.10078 D16 1.16905 0.00000 0.00020 0.00022 0.00043 1.16948 D17 -3.00429 0.00000 0.00019 0.00030 0.00048 -3.00381 D18 -0.91864 0.00000 0.00018 0.00026 0.00043 -0.91820 D19 -1.21391 0.00000 0.00028 0.00047 0.00075 -1.21316 D20 0.84425 0.00000 0.00024 0.00047 0.00071 0.84496 D21 2.89394 -0.00001 0.00020 0.00041 0.00061 2.89455 D22 2.93286 0.00001 0.00029 0.00039 0.00068 2.93354 D23 -1.29216 0.00000 0.00025 0.00038 0.00064 -1.29153 D24 0.75752 0.00000 0.00020 0.00033 0.00054 0.75806 D25 0.81439 0.00001 0.00023 0.00048 0.00071 0.81510 D26 2.87255 0.00000 0.00019 0.00048 0.00067 2.87322 D27 -1.36095 0.00000 0.00015 0.00042 0.00057 -1.36038 D28 3.02840 0.00000 -0.00014 0.00014 0.00000 3.02840 D29 -1.15633 0.00000 -0.00023 0.00021 -0.00002 -1.15634 D30 0.94759 0.00000 -0.00024 0.00019 -0.00005 0.94754 D31 -1.11542 0.00000 -0.00013 0.00024 0.00011 -1.11531 D32 0.98304 0.00000 -0.00022 0.00031 0.00009 0.98313 D33 3.08696 0.00000 -0.00023 0.00029 0.00006 3.08702 D34 1.01305 0.00000 -0.00006 0.00009 0.00003 1.01308 D35 3.11151 0.00000 -0.00015 0.00016 0.00001 3.11152 D36 -1.06775 -0.00001 -0.00016 0.00013 -0.00002 -1.06778 D37 -3.05730 0.00000 -0.00025 0.00076 0.00051 -3.05679 D38 1.14871 0.00000 -0.00027 0.00074 0.00048 1.14919 D39 -0.99509 -0.00001 -0.00028 0.00080 0.00051 -0.99457 D40 2.76827 -0.00001 0.00048 0.00063 0.00111 2.76938 D41 -1.37261 0.00000 0.00068 0.00068 0.00136 -1.37125 D42 0.63647 0.00000 0.00062 0.00069 0.00132 0.63779 D43 0.72916 0.00000 0.00060 0.00062 0.00122 0.73038 D44 2.87147 0.00001 0.00080 0.00067 0.00147 2.87294 D45 -1.40263 0.00000 0.00074 0.00068 0.00142 -1.40121 D46 -1.30710 0.00000 0.00045 0.00066 0.00111 -1.30599 D47 0.83520 0.00000 0.00066 0.00071 0.00137 0.83657 D48 2.84429 0.00000 0.00060 0.00072 0.00132 2.84561 D49 3.04319 0.00000 0.00004 0.00015 0.00019 3.04338 D50 -1.14476 0.00000 0.00017 0.00006 0.00023 -1.14454 D51 0.97331 0.00000 0.00010 0.00014 0.00024 0.97355 D52 0.84167 0.00000 0.00002 0.00008 0.00010 0.84176 D53 2.93690 0.00000 0.00015 -0.00002 0.00013 2.93703 D54 -1.22821 0.00000 0.00008 0.00007 0.00015 -1.22806 D55 -1.20213 0.00000 -0.00011 0.00012 0.00001 -1.20212 D56 0.89310 0.00000 0.00002 0.00003 0.00004 0.89315 D57 3.01118 0.00000 -0.00005 0.00011 0.00006 3.01124 D58 3.13333 0.00000 0.00005 0.00011 0.00017 3.13350 D59 -1.06351 0.00000 0.00000 0.00010 0.00010 -1.06341 D60 1.03915 0.00000 0.00006 0.00010 0.00016 1.03931 D61 0.99981 0.00000 -0.00004 0.00006 0.00003 0.99983 D62 3.08616 0.00000 -0.00010 0.00005 -0.00005 3.08611 D63 -1.09437 0.00000 -0.00003 0.00005 0.00002 -1.09435 D64 -0.99909 0.00000 -0.00010 0.00014 0.00004 -0.99905 D65 1.08727 0.00000 -0.00016 0.00013 -0.00004 1.08723 D66 -3.09326 0.00000 -0.00010 0.00013 0.00003 -3.09324 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003949 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-8.167692D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025298 -0.016718 0.022765 2 6 0 -0.003027 0.011968 1.568814 3 6 0 1.459530 0.011434 2.137959 4 6 0 2.180103 -1.339444 1.909351 5 6 0 3.710281 -1.243348 1.960974 6 1 0 4.168330 -2.226400 1.801563 7 1 0 4.090480 -0.570717 1.181853 8 1 0 4.072800 -0.868516 2.925033 9 1 0 1.828292 -2.059662 2.659083 10 1 0 1.893673 -1.764997 0.942690 11 1 0 2.006234 0.788099 1.580838 12 6 0 1.524358 0.385401 3.631414 13 1 0 2.543922 0.277574 4.014742 14 1 0 1.215280 1.417317 3.821612 15 1 0 0.887489 -0.274320 4.237759 16 6 0 -0.799986 1.235403 2.055881 17 1 0 -0.933533 1.219088 3.143029 18 1 0 -0.293038 2.173106 1.797845 19 1 0 -1.795964 1.246925 1.605438 20 8 0 -0.690214 -1.188327 1.967705 21 1 0 -0.791938 -1.159946 2.932139 22 6 0 -1.335882 -0.200415 -0.658926 23 1 0 -1.833532 -1.100938 -0.288886 24 1 0 -2.005739 0.650039 -0.491798 25 1 0 -1.204137 -0.301569 -1.742354 26 1 0 0.494095 0.915107 -0.320974 27 1 0 0.681328 -0.830206 -0.303826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546575 0.000000 3 C 2.555750 1.569394 0.000000 4 C 3.154679 2.590046 1.548018 0.000000 5 C 4.340550 3.939322 2.582959 1.534060 0.000000 6 H 5.021108 4.739692 3.529682 2.179760 1.096180 7 H 4.263344 4.152837 2.859184 2.183972 1.097275 8 H 5.052820 4.384854 2.867573 2.199019 1.096052 9 H 3.791382 2.972215 2.167255 1.097535 2.166935 10 H 2.719111 2.673407 2.184686 1.094336 2.146877 11 H 2.645643 2.153985 1.101125 2.159767 2.678630 12 C 3.928261 2.593584 1.540930 2.524004 3.197100 13 H 4.729266 3.541194 2.183816 2.679512 2.809192 14 H 4.231283 2.921366 2.207002 3.491040 4.094648 15 H 4.309978 2.828117 2.195005 2.868244 3.753787 16 C 2.526353 1.539212 2.571041 3.941097 5.147399 17 H 3.490361 2.191150 2.862752 4.214592 5.387565 18 H 2.836826 2.192506 2.803569 4.297310 5.265485 19 H 2.723719 2.177403 3.522535 4.752976 6.053643 20 O 2.380634 1.439461 2.467755 2.874885 4.400843 21 H 3.230991 1.963267 2.659316 3.148229 4.606527 22 C 1.533382 2.604695 3.960022 4.500621 5.780601 23 H 2.174376 2.835553 4.239246 4.582402 5.984648 24 H 2.198739 2.943487 4.396763 5.219659 6.501837 25 H 2.169861 3.536213 4.716982 5.085786 6.225198 26 H 1.098282 2.152693 2.791959 3.591653 4.495560 27 H 1.094897 2.164343 2.697456 2.720993 3.804544 6 7 8 9 10 6 H 0.000000 7 H 1.769572 0.000000 8 H 1.764982 1.768523 0.000000 9 H 2.497783 3.084908 2.554873 0.000000 10 H 2.474797 2.511864 3.079279 1.742730 0.000000 11 H 3.716259 2.519852 2.970173 3.050249 2.634046 12 C 4.142517 3.674166 2.926745 2.648800 3.462635 13 H 3.715743 3.337169 2.199649 2.795105 3.745987 14 H 5.106640 4.380341 3.767533 3.717075 4.344598 15 H 4.528751 4.436842 3.496072 2.562182 3.753932 16 C 6.060769 5.286081 5.378284 4.257834 4.182988 17 H 6.300788 5.682458 5.428534 4.314173 4.662548 18 H 6.265738 5.207998 5.438985 4.812286 4.584938 19 H 6.904726 6.175230 6.376426 5.017859 4.808776 20 O 4.970980 4.884060 4.868784 2.753198 2.838957 21 H 5.198056 5.220028 4.873464 2.783820 3.396543 22 C 6.360423 5.742038 6.522650 4.947523 3.929774 23 H 6.454378 6.126837 6.728154 4.797773 3.981182 24 H 7.186969 6.438575 7.136482 5.654230 4.805785 25 H 6.717717 6.054453 7.067673 5.626647 4.352873 26 H 5.279605 4.171349 5.150243 4.417020 3.276983 27 H 4.305950 3.727854 4.682850 3.406746 1.974187 11 12 13 14 15 11 H 0.000000 12 C 2.144582 0.000000 13 H 2.544333 1.094567 0.000000 14 H 2.458168 1.093872 1.761137 0.000000 15 H 3.072385 1.099313 1.760140 1.772643 0.000000 16 C 2.881079 2.933834 3.992028 2.685553 3.144428 17 H 3.356847 2.640982 3.706619 2.262116 2.597081 18 H 2.692952 3.140190 4.068909 2.634744 3.651948 19 H 3.829860 3.983885 5.057568 3.742733 4.055147 20 O 3.365525 3.185730 4.098641 3.722534 2.911649 21 H 3.667513 2.870942 3.790310 3.385612 2.304225 22 C 4.142879 5.189526 6.092990 5.403768 5.378324 23 H 4.669918 5.371535 6.291551 5.703776 5.345818 24 H 4.517832 5.434381 6.414596 5.437756 5.620847 25 H 4.747364 6.065806 6.894019 6.306019 6.335408 26 H 2.433020 4.118665 4.838044 4.234778 4.727742 27 H 2.815359 4.204107 4.831817 4.728182 4.580121 16 17 18 19 20 16 C 0.000000 17 H 1.095442 0.000000 18 H 1.096752 1.769154 0.000000 19 H 1.093162 1.763164 1.775843 0.000000 20 O 2.427817 2.690026 3.389076 2.698958 0.000000 21 H 2.550606 2.392557 3.555947 2.925958 0.970199 22 C 3.117521 4.078203 3.571674 2.726502 2.879593 23 H 3.467657 4.239170 4.176953 3.017008 2.531209 24 H 2.878743 3.832155 3.239683 2.190588 3.340562 25 H 4.117306 5.123728 4.414423 3.735747 3.849026 26 H 2.725192 3.758968 2.586800 3.010902 3.326420 27 H 3.468321 4.322984 3.792927 3.754562 2.677542 21 22 23 24 25 21 H 0.000000 22 C 3.756637 0.000000 23 H 3.385765 1.093402 0.000000 24 H 4.058657 1.095404 1.771087 0.000000 25 H 4.770493 1.096086 1.774176 1.764090 0.000000 26 H 4.067243 2.169658 3.079499 2.519645 2.526779 27 H 3.570814 2.142865 2.529435 3.073563 2.429773 26 27 26 H 0.000000 27 H 1.755411 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 -1.358564 -0.965377 -0.550988 2 6 0 -0.670515 0.296354 0.020428 3 6 0 0.856034 0.293383 -0.343767 4 6 0 1.640423 -0.804808 0.414566 5 6 0 2.965686 -1.194159 -0.252835 6 1 0 3.482495 -1.966968 0.327927 7 1 0 2.797993 -1.594179 -1.260742 8 1 0 3.651765 -0.344471 -0.345877 9 1 0 1.828428 -0.461503 1.439934 10 1 0 1.028884 -1.706310 0.518905 11 1 0 0.914446 0.072037 -1.420833 12 6 0 1.531330 1.659945 -0.118054 13 1 0 2.610646 1.592297 -0.287102 14 1 0 1.147648 2.435638 -0.787116 15 1 0 1.394711 2.008645 0.915499 16 6 0 -1.375395 1.560471 -0.503333 17 1 0 -0.982367 2.464702 -0.025958 18 1 0 -1.244396 1.673282 -1.586374 19 1 0 -2.446374 1.517840 -0.288412 20 8 0 -0.839361 0.218889 1.447852 21 1 0 -0.484771 1.037666 1.828845 22 6 0 -2.813258 -1.178316 -0.115350 23 1 0 -2.891602 -1.185370 0.975219 24 1 0 -3.482869 -0.400572 -0.498295 25 1 0 -3.182740 -2.138933 -0.492315 26 1 0 -1.299128 -0.912243 -1.646373 27 1 0 -0.782317 -1.847639 -0.253747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386207 1.0421460 0.8635582 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 512.0865303614 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= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 0.000004 -0.000020 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) = -390.915801047 A.U. after 7 cycles NFock= 7 Conv=0.31D-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 -0.000006041 -0.000002793 0.000026625 2 6 0.000061281 0.000093102 -0.000025859 3 6 -0.000023730 -0.000026366 -0.000006809 4 6 -0.000007636 0.000014469 0.000011501 5 6 -0.000005733 -0.000007402 -0.000000174 6 1 -0.000001242 -0.000005267 0.000001853 7 1 -0.000001107 -0.000004616 0.000001488 8 1 0.000002225 -0.000006956 0.000000372 9 1 -0.000003071 -0.000004242 -0.000002516 10 1 0.000001894 -0.000005419 -0.000000948 11 1 0.000008086 0.000002169 0.000001087 12 6 -0.000002489 -0.000007397 0.000000364 13 1 0.000001138 0.000001392 0.000003812 14 1 0.000007448 -0.000000072 0.000001022 15 1 0.000000081 -0.000000703 -0.000001682 16 6 0.000007913 -0.000025751 -0.000002146 17 1 -0.000005454 0.000005781 -0.000000366 18 1 0.000002761 0.000002203 -0.000001833 19 1 -0.000001585 0.000007917 0.000002046 20 8 -0.000039961 -0.000053453 0.000030453 21 1 0.000003170 0.000008121 -0.000022641 22 6 -0.000000860 0.000003171 -0.000000967 23 1 -0.000000419 0.000004480 -0.000002531 24 1 0.000003088 0.000005287 -0.000003357 25 1 0.000000325 0.000004381 -0.000002668 26 1 0.000001589 -0.000001434 -0.000000862 27 1 -0.000001672 -0.000000605 -0.000005265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093102 RMS 0.000016860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060032 RMS 0.000006495 Search for a local minimum. Step number 13 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.41D-07 DEPred=-8.17D-08 R= 1.73D+00 Trust test= 1.73D+00 RLast= 6.69D-03 DXMaxT set to 5.54D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00191 0.00252 0.00263 0.00325 Eigenvalues --- 0.00356 0.00440 0.00547 0.03187 0.03403 Eigenvalues --- 0.03570 0.04626 0.04722 0.04841 0.04992 Eigenvalues --- 0.05162 0.05249 0.05322 0.05369 0.05455 Eigenvalues --- 0.05478 0.05518 0.05566 0.05577 0.07245 Eigenvalues --- 0.07476 0.08632 0.09183 0.12335 0.12589 Eigenvalues --- 0.14881 0.15847 0.15960 0.15998 0.16000 Eigenvalues --- 0.16000 0.16011 0.16026 0.16056 0.16080 Eigenvalues --- 0.16166 0.16233 0.16512 0.16912 0.18028 Eigenvalues --- 0.20189 0.22600 0.24341 0.24980 0.27825 Eigenvalues --- 0.28336 0.28671 0.28796 0.29115 0.29952 Eigenvalues --- 0.30600 0.31867 0.31939 0.32029 0.32068 Eigenvalues --- 0.32083 0.32110 0.32186 0.32226 0.32250 Eigenvalues --- 0.32286 0.32325 0.32400 0.32600 0.33058 Eigenvalues --- 0.33245 0.33624 0.35190 0.35567 0.58983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.20170975D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22766 -0.14729 -0.19540 0.10414 0.01088 Iteration 1 RMS(Cart)= 0.00036353 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92260 -0.00002 -0.00001 -0.00003 -0.00004 2.92256 R2 2.89767 0.00000 0.00002 0.00001 0.00004 2.89771 R3 2.07545 0.00000 0.00001 -0.00001 0.00000 2.07546 R4 2.06906 0.00000 0.00000 0.00000 -0.00001 2.06905 R5 2.96573 -0.00001 -0.00002 -0.00001 -0.00003 2.96569 R6 2.90869 -0.00001 -0.00002 -0.00003 -0.00005 2.90864 R7 2.72019 0.00006 0.00015 0.00009 0.00024 2.72043 R8 2.92533 -0.00001 -0.00004 -0.00001 -0.00006 2.92527 R9 2.08082 0.00001 0.00002 0.00001 0.00003 2.08085 R10 2.91193 0.00000 0.00001 0.00001 0.00002 2.91196 R11 2.89895 0.00000 0.00000 0.00001 0.00001 2.89896 R12 2.07404 0.00000 0.00001 -0.00001 0.00000 2.07404 R13 2.06800 0.00000 0.00002 0.00000 0.00002 2.06801 R14 2.07148 0.00000 0.00001 0.00000 0.00000 2.07149 R15 2.07355 0.00000 0.00001 0.00000 0.00001 2.07356 R16 2.07124 0.00000 0.00001 0.00000 0.00000 2.07124 R17 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R18 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R19 2.07740 0.00000 0.00001 -0.00001 0.00000 2.07740 R20 2.07008 0.00000 0.00000 0.00000 0.00000 2.07008 R21 2.07256 0.00000 0.00002 0.00000 0.00001 2.07257 R22 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R23 1.83341 -0.00002 0.00000 -0.00003 -0.00003 1.83338 R24 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R25 2.07001 0.00000 0.00000 -0.00001 0.00000 2.07001 R26 2.07130 0.00000 0.00000 0.00000 0.00001 2.07131 A1 2.01571 0.00001 -0.00005 0.00007 0.00003 2.01574 A2 1.88069 0.00000 0.00001 0.00002 0.00003 1.88072 A3 1.89963 0.00000 -0.00002 0.00000 -0.00002 1.89961 A4 1.91921 0.00000 0.00001 -0.00003 -0.00002 1.91920 A5 1.88627 0.00000 0.00001 -0.00005 -0.00004 1.88623 A6 1.85591 0.00000 0.00004 -0.00003 0.00001 1.85592 A7 1.92352 0.00000 0.00004 0.00007 0.00011 1.92363 A8 1.91831 0.00000 0.00000 0.00005 0.00005 1.91835 A9 1.84450 0.00000 -0.00006 -0.00006 -0.00012 1.84438 A10 1.94769 0.00001 0.00005 0.00003 0.00008 1.94777 A11 1.92209 0.00000 -0.00004 -0.00001 -0.00005 1.92204 A12 1.90489 0.00000 0.00000 -0.00008 -0.00008 1.90481 A13 1.96117 0.00001 0.00002 0.00005 0.00007 1.96124 A14 1.85352 0.00000 -0.00004 0.00004 0.00000 1.85351 A15 1.97208 0.00000 -0.00002 0.00001 -0.00001 1.97207 A16 1.88566 0.00000 0.00002 -0.00006 -0.00003 1.88563 A17 1.91275 -0.00001 0.00002 -0.00001 0.00001 1.91276 A18 1.87371 0.00000 0.00000 -0.00004 -0.00004 1.87367 A19 1.98741 0.00000 0.00004 0.00002 0.00006 1.98747 A20 1.89923 0.00000 -0.00001 0.00003 0.00002 1.89924 A21 1.92619 0.00000 -0.00001 0.00001 -0.00001 1.92618 A22 1.91543 0.00000 0.00005 0.00001 0.00005 1.91549 A23 1.89142 0.00000 -0.00006 -0.00005 -0.00011 1.89131 A24 1.83830 0.00000 0.00000 -0.00001 -0.00001 1.83829 A25 1.93449 0.00000 -0.00002 0.00000 -0.00002 1.93447 A26 1.93920 0.00000 -0.00002 0.00000 -0.00002 1.93918 A27 1.96160 0.00001 0.00003 0.00003 0.00006 1.96167 A28 1.87726 0.00000 0.00001 -0.00001 0.00000 1.87726 A29 1.87171 0.00000 0.00000 -0.00002 -0.00002 1.87169 A30 1.87581 0.00000 -0.00001 0.00000 -0.00001 1.87580 A31 1.93339 0.00000 0.00001 0.00002 0.00004 1.93343 A32 1.96663 0.00000 0.00000 -0.00001 -0.00001 1.96662 A33 1.94395 0.00000 -0.00002 0.00001 -0.00001 1.94395 A34 1.87049 -0.00001 0.00000 -0.00005 -0.00005 1.87044 A35 1.86226 0.00000 -0.00002 0.00002 0.00000 1.86226 A36 1.88235 0.00000 0.00002 0.00001 0.00003 1.88238 A37 1.94478 0.00001 0.00001 0.00005 0.00005 1.94484 A38 1.94529 0.00000 -0.00006 0.00003 -0.00003 1.94526 A39 1.92808 0.00001 0.00001 0.00002 0.00003 1.92810 A40 1.87819 0.00000 0.00002 -0.00002 0.00000 1.87819 A41 1.87341 -0.00001 0.00001 -0.00005 -0.00004 1.87337 A42 1.89144 0.00000 0.00001 -0.00003 -0.00002 1.89142 A43 1.87667 -0.00001 -0.00007 -0.00003 -0.00011 1.87656 A44 1.93076 0.00000 -0.00003 0.00001 -0.00002 1.93074 A45 1.96276 0.00000 -0.00003 0.00003 0.00000 1.96276 A46 1.92175 0.00000 -0.00002 0.00001 -0.00001 1.92174 A47 1.88543 0.00000 0.00004 0.00000 0.00005 1.88547 A48 1.88938 0.00000 0.00003 -0.00003 0.00001 1.88939 A49 1.87126 0.00000 0.00001 -0.00003 -0.00002 1.87124 D1 3.01019 0.00000 0.00015 0.00026 0.00041 3.01060 D2 -1.11930 0.00001 0.00024 0.00037 0.00061 -1.11869 D3 0.93393 0.00000 0.00021 0.00027 0.00048 0.93440 D4 -1.12005 0.00000 0.00014 0.00029 0.00043 -1.11962 D5 1.03365 0.00001 0.00023 0.00041 0.00064 1.03429 D6 3.08687 0.00000 0.00020 0.00031 0.00050 3.08738 D7 0.88564 0.00000 0.00018 0.00027 0.00046 0.88609 D8 3.03934 0.00001 0.00027 0.00039 0.00066 3.04000 D9 -1.19062 0.00000 0.00024 0.00029 0.00053 -1.19010 D10 -0.96222 0.00000 0.00007 0.00025 0.00032 -0.96190 D11 1.14767 0.00000 0.00008 0.00028 0.00036 1.14803 D12 -3.04991 0.00000 0.00006 0.00027 0.00033 -3.04958 D13 -3.09472 0.00000 0.00009 0.00018 0.00027 -3.09445 D14 -0.98483 0.00000 0.00009 0.00022 0.00031 -0.98452 D15 1.10078 0.00000 0.00007 0.00021 0.00028 1.10106 D16 1.16948 0.00000 0.00003 0.00026 0.00028 1.16977 D17 -3.00381 0.00000 0.00003 0.00029 0.00033 -3.00348 D18 -0.91820 0.00000 0.00001 0.00028 0.00030 -0.91791 D19 -1.21316 0.00000 0.00014 0.00010 0.00024 -1.21292 D20 0.84496 0.00000 0.00015 0.00009 0.00024 0.84520 D21 2.89455 0.00000 0.00011 0.00007 0.00018 2.89473 D22 2.93354 0.00000 0.00008 -0.00002 0.00005 2.93359 D23 -1.29153 0.00000 0.00009 -0.00004 0.00005 -1.29148 D24 0.75806 0.00000 0.00005 -0.00006 -0.00001 0.75805 D25 0.81510 0.00000 0.00007 0.00006 0.00013 0.81524 D26 2.87322 0.00000 0.00008 0.00005 0.00013 2.87335 D27 -1.36038 0.00000 0.00005 0.00003 0.00007 -1.36030 D28 3.02840 -0.00001 -0.00009 0.00003 -0.00007 3.02833 D29 -1.15634 0.00000 -0.00010 0.00005 -0.00005 -1.15639 D30 0.94754 -0.00001 -0.00011 0.00005 -0.00007 0.94748 D31 -1.11531 0.00000 -0.00001 0.00016 0.00016 -1.11515 D32 0.98313 0.00000 -0.00002 0.00019 0.00018 0.98331 D33 3.08702 0.00000 -0.00003 0.00019 0.00015 3.08717 D34 1.01308 0.00000 -0.00002 0.00012 0.00009 1.01317 D35 3.11152 0.00000 -0.00003 0.00014 0.00011 3.11163 D36 -1.06778 0.00000 -0.00005 0.00014 0.00009 -1.06769 D37 -3.05679 0.00000 0.00009 0.00024 0.00033 -3.05646 D38 1.14919 0.00000 0.00009 0.00020 0.00030 1.14949 D39 -0.99457 0.00000 0.00006 0.00023 0.00028 -0.99429 D40 2.76938 0.00000 0.00022 -0.00003 0.00019 2.76957 D41 -1.37125 0.00000 0.00030 0.00002 0.00032 -1.37093 D42 0.63779 0.00000 0.00029 0.00002 0.00031 0.63810 D43 0.73038 0.00000 0.00025 -0.00007 0.00018 0.73056 D44 2.87294 0.00000 0.00033 -0.00003 0.00030 2.87324 D45 -1.40121 0.00000 0.00031 -0.00002 0.00030 -1.40092 D46 -1.30599 0.00000 0.00022 0.00002 0.00024 -1.30575 D47 0.83657 0.00000 0.00030 0.00006 0.00036 0.83693 D48 2.84561 0.00000 0.00029 0.00007 0.00035 2.84596 D49 3.04338 0.00000 -0.00006 0.00010 0.00004 3.04342 D50 -1.14454 0.00000 -0.00005 0.00005 -0.00001 -1.14454 D51 0.97355 0.00000 -0.00004 0.00006 0.00002 0.97358 D52 0.84176 0.00000 -0.00009 0.00004 -0.00005 0.84172 D53 2.93703 0.00000 -0.00007 -0.00002 -0.00009 2.93694 D54 -1.22806 0.00000 -0.00006 -0.00001 -0.00006 -1.22812 D55 -1.20212 0.00000 -0.00013 0.00013 0.00001 -1.20212 D56 0.89315 0.00000 -0.00012 0.00008 -0.00004 0.89311 D57 3.01124 0.00000 -0.00010 0.00009 -0.00001 3.01123 D58 3.13350 0.00000 -0.00008 0.00027 0.00020 3.13369 D59 -1.06341 0.00000 -0.00009 0.00026 0.00017 -1.06324 D60 1.03931 0.00000 -0.00009 0.00028 0.00019 1.03950 D61 0.99983 0.00000 -0.00012 0.00022 0.00009 0.99992 D62 3.08611 0.00000 -0.00014 0.00020 0.00007 3.08618 D63 -1.09435 0.00000 -0.00014 0.00022 0.00009 -1.09427 D64 -0.99905 0.00000 -0.00011 0.00025 0.00014 -0.99891 D65 1.08723 0.00000 -0.00013 0.00024 0.00011 1.08735 D66 -3.09324 0.00000 -0.00013 0.00026 0.00014 -3.09310 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-1.766063D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5466 -DE/DX = 0.0 ! ! R2 R(1,22) 1.5334 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5694 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5392 -DE/DX = 0.0 ! ! R7 R(2,20) 1.4395 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.548 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1011 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5409 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0962 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0973 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0961 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0946 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0939 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0993 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0954 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0968 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0932 -DE/DX = 0.0 ! ! R23 R(20,21) 0.9702 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0934 -DE/DX = 0.0 ! ! R25 R(22,24) 1.0954 -DE/DX = 0.0 ! ! R26 R(22,25) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,22) 115.4917 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.7553 -DE/DX = 0.0 ! ! A3 A(2,1,27) 108.8407 -DE/DX = 0.0 ! ! A4 A(22,1,26) 109.9629 -DE/DX = 0.0 ! ! A5 A(22,1,27) 108.0753 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.3357 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2096 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.9108 -DE/DX = 0.0 ! ! A9 A(1,2,20) 105.6818 -DE/DX = 0.0 ! ! A10 A(3,2,16) 111.5946 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.1278 -DE/DX = 0.0 ! ! A12 A(16,2,20) 109.1422 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3668 -DE/DX = 0.0 ! ! A14 A(2,3,11) 106.1988 -DE/DX = 0.0 ! ! A15 A(2,3,12) 112.9921 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.0403 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.5925 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.3556 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.8704 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.8176 -DE/DX = 0.0 ! ! A21 A(3,4,10) 110.3626 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.7462 -DE/DX = 0.0 ! ! A23 A(5,4,10) 108.3705 -DE/DX = 0.0 ! ! A24 A(9,4,10) 105.327 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.8383 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.1077 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.3915 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.5593 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.2412 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.4758 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.7751 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.6795 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.3804 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.1714 -DE/DX = 0.0 ! ! A35 A(13,12,15) 106.6995 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.8505 -DE/DX = 0.0 ! ! A37 A(2,16,17) 111.4278 -DE/DX = 0.0 ! ! A38 A(2,16,18) 111.4569 -DE/DX = 0.0 ! ! A39 A(2,16,19) 110.4706 -DE/DX = 0.0 ! ! A40 A(17,16,18) 107.6124 -DE/DX = 0.0 ! ! A41 A(17,16,19) 107.3386 -DE/DX = 0.0 ! ! A42 A(18,16,19) 108.3715 -DE/DX = 0.0 ! ! A43 A(2,20,21) 107.5252 -DE/DX = 0.0 ! ! A44 A(1,22,23) 110.6242 -DE/DX = 0.0 ! ! A45 A(1,22,24) 112.4578 -DE/DX = 0.0 ! ! A46 A(1,22,25) 110.108 -DE/DX = 0.0 ! ! A47 A(23,22,24) 108.0272 -DE/DX = 0.0 ! ! A48 A(23,22,25) 108.2534 -DE/DX = 0.0 ! ! A49 A(24,22,25) 107.2152 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 172.4709 -DE/DX = 0.0 ! ! D2 D(22,1,2,16) -64.1312 -DE/DX = 0.0 ! ! D3 D(22,1,2,20) 53.51 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -64.1741 -DE/DX = 0.0 ! ! D5 D(26,1,2,16) 59.2237 -DE/DX = 0.0 ! ! D6 D(26,1,2,20) 176.8649 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) 50.7433 -DE/DX = 0.0 ! ! D8 D(27,1,2,16) 174.1411 -DE/DX = 0.0 ! ! D9 D(27,1,2,20) -68.2177 -DE/DX = 0.0 ! ! D10 D(2,1,22,23) -55.1312 -DE/DX = 0.0 ! ! D11 D(2,1,22,24) 65.7569 -DE/DX = 0.0 ! ! D12 D(2,1,22,25) -174.7468 -DE/DX = 0.0 ! ! D13 D(26,1,22,23) -177.3145 -DE/DX = 0.0 ! ! D14 D(26,1,22,24) -56.4265 -DE/DX = 0.0 ! ! D15 D(26,1,22,25) 63.0698 -DE/DX = 0.0 ! ! D16 D(27,1,22,23) 67.0064 -DE/DX = 0.0 ! ! D17 D(27,1,22,24) -172.1056 -DE/DX = 0.0 ! ! D18 D(27,1,22,25) -52.6092 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -69.5089 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 48.4128 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) 165.8454 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) 168.0793 -DE/DX = 0.0 ! ! D23 D(16,2,3,11) -73.999 -DE/DX = 0.0 ! ! D24 D(16,2,3,12) 43.4336 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 46.702 -DE/DX = 0.0 ! ! D26 D(20,2,3,11) 164.6236 -DE/DX = 0.0 ! ! D27 D(20,2,3,12) -77.9438 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) 173.5145 -DE/DX = 0.0 ! ! D29 D(1,2,16,18) -66.2537 -DE/DX = 0.0 ! ! D30 D(1,2,16,19) 54.2902 -DE/DX = 0.0 ! ! D31 D(3,2,16,17) -63.9024 -DE/DX = 0.0 ! ! D32 D(3,2,16,18) 56.3294 -DE/DX = 0.0 ! ! D33 D(3,2,16,19) 176.8732 -DE/DX = 0.0 ! ! D34 D(20,2,16,17) 58.0451 -DE/DX = 0.0 ! ! D35 D(20,2,16,18) 178.2769 -DE/DX = 0.0 ! ! D36 D(20,2,16,19) -61.1792 -DE/DX = 0.0 ! ! D37 D(1,2,20,21) -175.1409 -DE/DX = 0.0 ! ! D38 D(3,2,20,21) 65.8438 -DE/DX = 0.0 ! ! D39 D(16,2,20,21) -56.9849 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) 158.6736 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) -78.5666 -DE/DX = 0.0 ! ! D42 D(2,3,4,10) 36.5427 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) 41.8475 -DE/DX = 0.0 ! ! D44 D(11,3,4,9) 164.6073 -DE/DX = 0.0 ! ! D45 D(11,3,4,10) -80.2834 -DE/DX = 0.0 ! ! D46 D(12,3,4,5) -74.8277 -DE/DX = 0.0 ! ! D47 D(12,3,4,9) 47.9321 -DE/DX = 0.0 ! ! D48 D(12,3,4,10) 163.0414 -DE/DX = 0.0 ! ! D49 D(2,3,12,13) 174.3728 -DE/DX = 0.0 ! ! D50 D(2,3,12,14) -65.5771 -DE/DX = 0.0 ! ! D51 D(2,3,12,15) 55.7806 -DE/DX = 0.0 ! ! D52 D(4,3,12,13) 48.2295 -DE/DX = 0.0 ! ! D53 D(4,3,12,14) 168.2797 -DE/DX = 0.0 ! ! D54 D(4,3,12,15) -70.3626 -DE/DX = 0.0 ! ! D55 D(11,3,12,13) -68.8765 -DE/DX = 0.0 ! ! D56 D(11,3,12,14) 51.1737 -DE/DX = 0.0 ! ! D57 D(11,3,12,15) 172.5313 -DE/DX = 0.0 ! ! D58 D(3,4,5,6) 179.536 -DE/DX = 0.0 ! ! D59 D(3,4,5,7) -60.9289 -DE/DX = 0.0 ! ! D60 D(3,4,5,8) 59.548 -DE/DX = 0.0 ! ! D61 D(9,4,5,6) 57.2861 -DE/DX = 0.0 ! ! D62 D(9,4,5,7) 176.8212 -DE/DX = 0.0 ! ! D63 D(9,4,5,8) -62.7019 -DE/DX = 0.0 ! ! D64 D(10,4,5,6) -57.2413 -DE/DX = 0.0 ! ! D65 D(10,4,5,7) 62.2938 -DE/DX = 0.0 ! ! D66 D(10,4,5,8) -177.2293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025298 -0.016718 0.022765 2 6 0 -0.003027 0.011968 1.568814 3 6 0 1.459530 0.011434 2.137959 4 6 0 2.180103 -1.339444 1.909351 5 6 0 3.710281 -1.243348 1.960974 6 1 0 4.168330 -2.226400 1.801563 7 1 0 4.090480 -0.570717 1.181853 8 1 0 4.072800 -0.868516 2.925033 9 1 0 1.828292 -2.059662 2.659083 10 1 0 1.893673 -1.764997 0.942690 11 1 0 2.006234 0.788099 1.580838 12 6 0 1.524358 0.385401 3.631414 13 1 0 2.543922 0.277574 4.014742 14 1 0 1.215280 1.417317 3.821612 15 1 0 0.887489 -0.274320 4.237759 16 6 0 -0.799986 1.235403 2.055881 17 1 0 -0.933533 1.219088 3.143029 18 1 0 -0.293038 2.173106 1.797845 19 1 0 -1.795964 1.246925 1.605438 20 8 0 -0.690214 -1.188327 1.967705 21 1 0 -0.791938 -1.159946 2.932139 22 6 0 -1.335882 -0.200415 -0.658926 23 1 0 -1.833532 -1.100938 -0.288886 24 1 0 -2.005739 0.650039 -0.491798 25 1 0 -1.204137 -0.301569 -1.742354 26 1 0 0.494095 0.915107 -0.320974 27 1 0 0.681328 -0.830206 -0.303826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546575 0.000000 3 C 2.555750 1.569394 0.000000 4 C 3.154679 2.590046 1.548018 0.000000 5 C 4.340550 3.939322 2.582959 1.534060 0.000000 6 H 5.021108 4.739692 3.529682 2.179760 1.096180 7 H 4.263344 4.152837 2.859184 2.183972 1.097275 8 H 5.052820 4.384854 2.867573 2.199019 1.096052 9 H 3.791382 2.972215 2.167255 1.097535 2.166935 10 H 2.719111 2.673407 2.184686 1.094336 2.146877 11 H 2.645643 2.153985 1.101125 2.159767 2.678630 12 C 3.928261 2.593584 1.540930 2.524004 3.197100 13 H 4.729266 3.541194 2.183816 2.679512 2.809192 14 H 4.231283 2.921366 2.207002 3.491040 4.094648 15 H 4.309978 2.828117 2.195005 2.868244 3.753787 16 C 2.526353 1.539212 2.571041 3.941097 5.147399 17 H 3.490361 2.191150 2.862752 4.214592 5.387565 18 H 2.836826 2.192506 2.803569 4.297310 5.265485 19 H 2.723719 2.177403 3.522535 4.752976 6.053643 20 O 2.380634 1.439461 2.467755 2.874885 4.400843 21 H 3.230991 1.963267 2.659316 3.148229 4.606527 22 C 1.533382 2.604695 3.960022 4.500621 5.780601 23 H 2.174376 2.835553 4.239246 4.582402 5.984648 24 H 2.198739 2.943487 4.396763 5.219659 6.501837 25 H 2.169861 3.536213 4.716982 5.085786 6.225198 26 H 1.098282 2.152693 2.791959 3.591653 4.495560 27 H 1.094897 2.164343 2.697456 2.720993 3.804544 6 7 8 9 10 6 H 0.000000 7 H 1.769572 0.000000 8 H 1.764982 1.768523 0.000000 9 H 2.497783 3.084908 2.554873 0.000000 10 H 2.474797 2.511864 3.079279 1.742730 0.000000 11 H 3.716259 2.519852 2.970173 3.050249 2.634046 12 C 4.142517 3.674166 2.926745 2.648800 3.462635 13 H 3.715743 3.337169 2.199649 2.795105 3.745987 14 H 5.106640 4.380341 3.767533 3.717075 4.344598 15 H 4.528751 4.436842 3.496072 2.562182 3.753932 16 C 6.060769 5.286081 5.378284 4.257834 4.182988 17 H 6.300788 5.682458 5.428534 4.314173 4.662548 18 H 6.265738 5.207998 5.438985 4.812286 4.584938 19 H 6.904726 6.175230 6.376426 5.017859 4.808776 20 O 4.970980 4.884060 4.868784 2.753198 2.838957 21 H 5.198056 5.220028 4.873464 2.783820 3.396543 22 C 6.360423 5.742038 6.522650 4.947523 3.929774 23 H 6.454378 6.126837 6.728154 4.797773 3.981182 24 H 7.186969 6.438575 7.136482 5.654230 4.805785 25 H 6.717717 6.054453 7.067673 5.626647 4.352873 26 H 5.279605 4.171349 5.150243 4.417020 3.276983 27 H 4.305950 3.727854 4.682850 3.406746 1.974187 11 12 13 14 15 11 H 0.000000 12 C 2.144582 0.000000 13 H 2.544333 1.094567 0.000000 14 H 2.458168 1.093872 1.761137 0.000000 15 H 3.072385 1.099313 1.760140 1.772643 0.000000 16 C 2.881079 2.933834 3.992028 2.685553 3.144428 17 H 3.356847 2.640982 3.706619 2.262116 2.597081 18 H 2.692952 3.140190 4.068909 2.634744 3.651948 19 H 3.829860 3.983885 5.057568 3.742733 4.055147 20 O 3.365525 3.185730 4.098641 3.722534 2.911649 21 H 3.667513 2.870942 3.790310 3.385612 2.304225 22 C 4.142879 5.189526 6.092990 5.403768 5.378324 23 H 4.669918 5.371535 6.291551 5.703776 5.345818 24 H 4.517832 5.434381 6.414596 5.437756 5.620847 25 H 4.747364 6.065806 6.894019 6.306019 6.335408 26 H 2.433020 4.118665 4.838044 4.234778 4.727742 27 H 2.815359 4.204107 4.831817 4.728182 4.580121 16 17 18 19 20 16 C 0.000000 17 H 1.095442 0.000000 18 H 1.096752 1.769154 0.000000 19 H 1.093162 1.763164 1.775843 0.000000 20 O 2.427817 2.690026 3.389076 2.698958 0.000000 21 H 2.550606 2.392557 3.555947 2.925958 0.970199 22 C 3.117521 4.078203 3.571674 2.726502 2.879593 23 H 3.467657 4.239170 4.176953 3.017008 2.531209 24 H 2.878743 3.832155 3.239683 2.190588 3.340562 25 H 4.117306 5.123728 4.414423 3.735747 3.849026 26 H 2.725192 3.758968 2.586800 3.010902 3.326420 27 H 3.468321 4.322984 3.792927 3.754562 2.677542 21 22 23 24 25 21 H 0.000000 22 C 3.756637 0.000000 23 H 3.385765 1.093402 0.000000 24 H 4.058657 1.095404 1.771087 0.000000 25 H 4.770493 1.096086 1.774176 1.764090 0.000000 26 H 4.067243 2.169658 3.079499 2.519645 2.526779 27 H 3.570814 2.142865 2.529435 3.073563 2.429773 26 27 26 H 0.000000 27 H 1.755411 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 -1.358564 -0.965377 -0.550988 2 6 0 -0.670515 0.296354 0.020428 3 6 0 0.856034 0.293383 -0.343767 4 6 0 1.640423 -0.804808 0.414566 5 6 0 2.965686 -1.194159 -0.252835 6 1 0 3.482495 -1.966968 0.327927 7 1 0 2.797993 -1.594179 -1.260742 8 1 0 3.651765 -0.344471 -0.345877 9 1 0 1.828428 -0.461503 1.439934 10 1 0 1.028884 -1.706310 0.518905 11 1 0 0.914446 0.072037 -1.420833 12 6 0 1.531330 1.659945 -0.118054 13 1 0 2.610646 1.592297 -0.287102 14 1 0 1.147648 2.435638 -0.787116 15 1 0 1.394711 2.008645 0.915499 16 6 0 -1.375395 1.560471 -0.503333 17 1 0 -0.982367 2.464702 -0.025958 18 1 0 -1.244396 1.673282 -1.586374 19 1 0 -2.446374 1.517840 -0.288412 20 8 0 -0.839361 0.218889 1.447852 21 1 0 -0.484771 1.037666 1.828845 22 6 0 -2.813258 -1.178316 -0.115350 23 1 0 -2.891602 -1.185370 0.975219 24 1 0 -3.482869 -0.400572 -0.498295 25 1 0 -3.182740 -2.138933 -0.492315 26 1 0 -1.299128 -0.912243 -1.646373 27 1 0 -0.782317 -1.847639 -0.253747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386207 1.0421460 0.8635582 ********************************************************************** 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 -- -19.13549 -10.23508 -10.18390 -10.17567 -10.17358 Alpha occ. eigenvalues -- -10.17250 -10.17137 -10.17027 -10.16362 -1.00919 Alpha occ. eigenvalues -- -0.80661 -0.76634 -0.72730 -0.70070 -0.65908 Alpha occ. eigenvalues -- -0.61533 -0.57425 -0.55189 -0.48440 -0.46414 Alpha occ. eigenvalues -- -0.45472 -0.42601 -0.42108 -0.41089 -0.40241 Alpha occ. eigenvalues -- -0.39049 -0.38637 -0.36652 -0.36570 -0.34880 Alpha occ. eigenvalues -- -0.34375 -0.33477 -0.33050 -0.31862 -0.31401 Alpha occ. eigenvalues -- -0.29331 -0.25595 Alpha virt. eigenvalues -- 0.06056 0.10035 0.11044 0.11915 0.12513 Alpha virt. eigenvalues -- 0.13933 0.15078 0.16002 0.16747 0.17087 Alpha virt. eigenvalues -- 0.17640 0.18272 0.18651 0.19108 0.20157 Alpha virt. eigenvalues -- 0.20279 0.22728 0.22770 0.23443 0.25091 Alpha virt. eigenvalues -- 0.26238 0.27303 0.27566 0.29484 0.30298 Alpha virt. eigenvalues -- 0.31280 0.49373 0.51430 0.52056 0.53228 Alpha virt. eigenvalues -- 0.54482 0.56306 0.57268 0.58341 0.60314 Alpha virt. eigenvalues -- 0.61275 0.61515 0.66178 0.66566 0.67811 Alpha virt. eigenvalues -- 0.69500 0.72200 0.76554 0.80327 0.80561 Alpha virt. eigenvalues -- 0.80837 0.82714 0.84272 0.85052 0.86848 Alpha virt. eigenvalues -- 0.88136 0.89004 0.90112 0.90824 0.91479 Alpha virt. eigenvalues -- 0.91974 0.92471 0.94018 0.95456 0.96952 Alpha virt. eigenvalues -- 0.97430 0.98534 0.99203 1.00881 1.01235 Alpha virt. eigenvalues -- 1.02752 1.04145 1.05603 1.07915 1.10430 Alpha virt. eigenvalues -- 1.13291 1.20168 1.27281 1.32129 1.34582 Alpha virt. eigenvalues -- 1.37420 1.42831 1.47912 1.51144 1.57854 Alpha virt. eigenvalues -- 1.58889 1.66158 1.70553 1.72168 1.73377 Alpha virt. eigenvalues -- 1.74995 1.78742 1.81788 1.84783 1.88358 Alpha virt. eigenvalues -- 1.91256 1.92015 1.94199 1.94735 1.96800 Alpha virt. eigenvalues -- 1.97402 1.98954 2.01109 2.04619 2.07810 Alpha virt. eigenvalues -- 2.08728 2.13506 2.17567 2.19632 2.23005 Alpha virt. eigenvalues -- 2.28629 2.28977 2.30118 2.31577 2.32805 Alpha virt. eigenvalues -- 2.36331 2.36602 2.39090 2.41946 2.45840 Alpha virt. eigenvalues -- 2.47055 2.51337 2.56584 2.61157 2.63661 Alpha virt. eigenvalues -- 2.70628 2.77918 2.81544 2.84824 2.98284 Alpha virt. eigenvalues -- 3.85253 4.13496 4.19643 4.25772 4.30720 Alpha virt. eigenvalues -- 4.42887 4.45043 4.54420 4.71154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065818 0.386741 -0.054883 -0.011959 0.000161 -0.000005 2 C 0.386741 4.639588 0.376536 -0.030728 0.003186 -0.000092 3 C -0.054883 0.376536 5.016224 0.378580 -0.036163 0.003878 4 C -0.011959 -0.030728 0.378580 5.005772 0.354164 -0.029052 5 C 0.000161 0.003186 -0.036163 0.354164 5.095243 0.372777 6 H -0.000005 -0.000092 0.003878 -0.029052 0.372777 0.577304 7 H 0.000082 -0.000095 -0.005387 -0.033925 0.374961 -0.030977 8 H -0.000012 0.000075 -0.004311 -0.033610 0.373979 -0.031431 9 H 0.000331 -0.005624 -0.036391 0.369949 -0.039158 -0.002317 10 H -0.000700 -0.003384 -0.040834 0.374555 -0.038685 -0.002977 11 H -0.003067 -0.039126 0.355351 -0.048414 -0.004939 0.000109 12 C 0.004500 -0.032310 0.356189 -0.049673 -0.005859 0.000040 13 H -0.000100 0.003910 -0.029232 -0.005272 0.001531 -0.000192 14 H 0.000002 -0.005741 -0.025615 0.004816 0.000013 0.000003 15 H 0.000205 -0.004728 -0.038549 -0.005780 0.000186 -0.000005 16 C -0.062803 0.373960 -0.067534 0.005123 -0.000075 0.000002 17 H 0.005504 -0.023680 -0.009471 -0.000041 -0.000002 0.000000 18 H -0.001908 -0.026722 0.001816 -0.000059 -0.000012 0.000000 19 H -0.009361 -0.024504 0.005305 -0.000111 0.000001 0.000000 20 O -0.058582 0.228640 -0.055075 0.001828 0.000455 0.000003 21 H 0.008507 -0.025451 -0.004156 -0.000988 -0.000057 0.000000 22 C 0.361119 -0.030416 0.004366 0.000169 -0.000001 0.000000 23 H -0.034430 -0.007698 0.000284 0.000023 0.000000 0.000000 24 H -0.034003 -0.004384 0.000001 -0.000007 0.000000 0.000000 25 H -0.028671 0.003975 -0.000061 -0.000004 0.000000 0.000000 26 H 0.363840 -0.034096 -0.002973 0.000448 -0.000024 0.000000 27 H 0.365799 -0.032717 -0.008072 0.000767 -0.000347 0.000022 7 8 9 10 11 12 1 C 0.000082 -0.000012 0.000331 -0.000700 -0.003067 0.004500 2 C -0.000095 0.000075 -0.005624 -0.003384 -0.039126 -0.032310 3 C -0.005387 -0.004311 -0.036391 -0.040834 0.355351 0.356189 4 C -0.033925 -0.033610 0.369949 0.374555 -0.048414 -0.049673 5 C 0.374961 0.373979 -0.039158 -0.038685 -0.004939 -0.005859 6 H -0.030977 -0.031431 -0.002317 -0.002977 0.000109 0.000040 7 H 0.581268 -0.033205 0.005176 -0.004353 0.005756 0.000030 8 H -0.033205 0.579773 -0.004313 0.005055 -0.000176 0.000913 9 H 0.005176 -0.004313 0.608439 -0.035442 0.006370 -0.009146 10 H -0.004353 0.005055 -0.035442 0.589637 -0.000736 0.005349 11 H 0.005756 -0.000176 0.006370 -0.000736 0.650212 -0.046619 12 C 0.000030 0.000913 -0.009146 0.005349 -0.046619 5.151304 13 H 0.000103 0.005765 -0.000160 0.000085 -0.002521 0.372090 14 H -0.000009 -0.000207 0.000113 -0.000182 -0.004116 0.369756 15 H 0.000018 0.000070 0.005479 0.000014 0.006354 0.362971 16 C -0.000005 -0.000001 0.000081 0.000176 -0.000283 -0.010418 17 H 0.000000 0.000000 -0.000015 0.000004 0.000124 0.003318 18 H 0.000001 0.000000 -0.000006 -0.000005 0.001371 -0.001251 19 H 0.000000 0.000000 0.000002 -0.000006 -0.000173 0.000269 20 O -0.000003 -0.000006 0.005897 0.000288 0.003788 -0.003591 21 H 0.000001 0.000001 0.000420 0.000110 0.000000 0.002946 22 C 0.000000 0.000000 -0.000009 -0.000302 0.000005 -0.000136 23 H 0.000000 0.000000 -0.000005 0.000007 -0.000007 -0.000002 24 H 0.000000 0.000000 0.000001 0.000002 -0.000002 0.000000 25 H 0.000000 0.000000 0.000000 0.000012 -0.000011 0.000001 26 H -0.000006 0.000002 -0.000006 0.000042 0.004210 -0.000035 27 H 0.000050 0.000002 0.000149 0.009341 0.000467 0.000065 13 14 15 16 17 18 1 C -0.000100 0.000002 0.000205 -0.062803 0.005504 -0.001908 2 C 0.003910 -0.005741 -0.004728 0.373960 -0.023680 -0.026722 3 C -0.029232 -0.025615 -0.038549 -0.067534 -0.009471 0.001816 4 C -0.005272 0.004816 -0.005780 0.005123 -0.000041 -0.000059 5 C 0.001531 0.000013 0.000186 -0.000075 -0.000002 -0.000012 6 H -0.000192 0.000003 -0.000005 0.000002 0.000000 0.000000 7 H 0.000103 -0.000009 0.000018 -0.000005 0.000000 0.000001 8 H 0.005765 -0.000207 0.000070 -0.000001 0.000000 0.000000 9 H -0.000160 0.000113 0.005479 0.000081 -0.000015 -0.000006 10 H 0.000085 -0.000182 0.000014 0.000176 0.000004 -0.000005 11 H -0.002521 -0.004116 0.006354 -0.000283 0.000124 0.001371 12 C 0.372090 0.369756 0.362971 -0.010418 0.003318 -0.001251 13 H 0.565646 -0.030415 -0.032032 0.000342 0.000002 -0.000038 14 H -0.030415 0.571427 -0.032980 0.002638 0.000251 0.001188 15 H -0.032032 -0.032980 0.606805 -0.002190 0.001655 0.000117 16 C 0.000342 0.002638 -0.002190 5.223623 0.359398 0.348623 17 H 0.000002 0.000251 0.001655 0.359398 0.586232 -0.029415 18 H -0.000038 0.001188 0.000117 0.348623 -0.029415 0.587775 19 H -0.000003 0.000017 -0.000094 0.364042 -0.031525 -0.027605 20 O -0.000004 0.000093 0.003425 -0.048413 -0.002464 0.003765 21 H -0.000151 -0.000120 0.005560 -0.005734 0.005496 -0.000071 22 C 0.000001 -0.000001 0.000000 -0.008623 0.000063 0.000316 23 H 0.000000 0.000000 -0.000002 0.000063 -0.000037 0.000007 24 H 0.000000 0.000000 0.000000 0.001581 -0.000121 0.000022 25 H 0.000000 0.000000 0.000000 0.000118 0.000001 -0.000016 26 H 0.000001 -0.000024 0.000000 -0.004520 0.000012 0.002142 27 H -0.000005 0.000000 0.000002 0.006297 -0.000192 -0.000081 19 20 21 22 23 24 1 C -0.009361 -0.058582 0.008507 0.361119 -0.034430 -0.034003 2 C -0.024504 0.228640 -0.025451 -0.030416 -0.007698 -0.004384 3 C 0.005305 -0.055075 -0.004156 0.004366 0.000284 0.000001 4 C -0.000111 0.001828 -0.000988 0.000169 0.000023 -0.000007 5 C 0.000001 0.000455 -0.000057 -0.000001 0.000000 0.000000 6 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 -0.000003 0.000001 0.000000 0.000000 0.000000 8 H 0.000000 -0.000006 0.000001 0.000000 0.000000 0.000000 9 H 0.000002 0.005897 0.000420 -0.000009 -0.000005 0.000001 10 H -0.000006 0.000288 0.000110 -0.000302 0.000007 0.000002 11 H -0.000173 0.003788 0.000000 0.000005 -0.000007 -0.000002 12 C 0.000269 -0.003591 0.002946 -0.000136 -0.000002 0.000000 13 H -0.000003 -0.000004 -0.000151 0.000001 0.000000 0.000000 14 H 0.000017 0.000093 -0.000120 -0.000001 0.000000 0.000000 15 H -0.000094 0.003425 0.005560 0.000000 -0.000002 0.000000 16 C 0.364042 -0.048413 -0.005734 -0.008623 0.000063 0.001581 17 H -0.031525 -0.002464 0.005496 0.000063 -0.000037 -0.000121 18 H -0.027605 0.003765 -0.000071 0.000316 0.000007 0.000022 19 H 0.558036 0.001125 -0.000537 0.002845 0.000695 0.004054 20 O 0.001125 8.329196 0.226724 -0.003777 0.010724 -0.000258 21 H -0.000537 0.226724 0.402206 0.000117 -0.000509 -0.000053 22 C 0.002845 -0.003777 0.000117 5.075288 0.380342 0.375645 23 H 0.000695 0.010724 -0.000509 0.380342 0.538394 -0.030606 24 H 0.004054 -0.000258 -0.000053 0.375645 -0.030606 0.582448 25 H -0.000105 0.000187 0.000005 0.369058 -0.029549 -0.032590 26 H 0.000213 0.003420 -0.000297 -0.036888 0.005030 -0.004837 27 H 0.000012 -0.000937 -0.000193 -0.037490 -0.003066 0.005004 25 26 27 1 C -0.028671 0.363840 0.365799 2 C 0.003975 -0.034096 -0.032717 3 C -0.000061 -0.002973 -0.008072 4 C -0.000004 0.000448 0.000767 5 C 0.000000 -0.000024 -0.000347 6 H 0.000000 0.000000 0.000022 7 H 0.000000 -0.000006 0.000050 8 H 0.000000 0.000002 0.000002 9 H 0.000000 -0.000006 0.000149 10 H 0.000012 0.000042 0.009341 11 H -0.000011 0.004210 0.000467 12 C 0.000001 -0.000035 0.000065 13 H 0.000000 0.000001 -0.000005 14 H 0.000000 -0.000024 0.000000 15 H 0.000000 0.000000 0.000002 16 C 0.000118 -0.004520 0.006297 17 H 0.000001 0.000012 -0.000192 18 H -0.000016 0.002142 -0.000081 19 H -0.000105 0.000213 0.000012 20 O 0.000187 0.003420 -0.000937 21 H 0.000005 -0.000297 -0.000193 22 C 0.369058 -0.036888 -0.037490 23 H -0.029549 0.005030 -0.003066 24 H -0.032590 -0.004837 0.005004 25 H 0.587689 -0.002187 -0.004164 26 H -0.002187 0.615678 -0.035847 27 H -0.004164 -0.035847 0.593391 Mulliken charges: 1 1 C -0.262126 2 C 0.314887 3 C -0.079823 4 C -0.246572 5 C -0.451336 6 H 0.142912 7 H 0.140520 8 H 0.141636 9 H 0.130186 10 H 0.142927 11 H 0.116075 12 C -0.470702 13 H 0.150649 14 H 0.149092 15 H 0.123501 16 C -0.475469 17 H 0.134902 18 H 0.140045 19 H 0.157410 20 O -0.646451 21 H 0.386224 22 C -0.451689 23 H 0.170340 24 H 0.138103 25 H 0.136314 26 H 0.126704 27 H 0.141743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006320 2 C 0.314887 3 C 0.036252 4 C 0.026540 5 C -0.026267 12 C -0.047461 16 C -0.043113 20 O -0.260226 22 C -0.006933 Electronic spatial extent (au): = 1560.9558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6033 Y= 1.0618 Z= -0.6288 Tot= 1.3736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1330 YY= -57.9007 ZZ= -59.6558 XY= -0.3190 XZ= 1.7645 YZ= 2.2155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5698 YY= 1.6625 ZZ= -0.0927 XY= -0.3190 XZ= 1.7645 YZ= 2.2155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2102 YYY= 0.4855 ZZZ= 7.6181 XYY= -2.5107 XXY= 1.3685 XXZ= 1.1006 XZZ= 0.8507 YZZ= 5.8100 YYZ= 5.7436 XYZ= -1.2746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.2654 YYYY= -567.7386 ZZZZ= -224.0452 XXXY= -0.4873 XXXZ= 0.5656 YYYX= -1.8221 YYYZ= 5.5683 ZZZX= -2.5385 ZZZY= 12.7832 XXYY= -317.3229 XXZZ= -264.5584 YYZZ= -127.1047 XXYZ= -2.4020 YYXZ= -2.1639 ZZXY= -2.0974 N-N= 5.120865303614D+02 E-N=-1.930708369700D+03 KE= 3.870915303550D+02 B after Tr= -0.000726 -0.005974 0.001298 Rot= 0.999998 0.001586 -0.000004 0.001246 Ang= 0.23 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 H,3,B10,2,A9,1,D8,0 C,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,12,B13,3,A12,2,D11,0 H,12,B14,3,A13,2,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 H,16,B18,2,A17,1,D16,0 O,2,B19,1,A18,3,D17,0 H,20,B20,2,A19,1,D18,0 C,1,B21,2,A20,3,D19,0 H,22,B22,1,A21,2,D20,0 H,22,B23,1,A22,2,D21,0 H,22,B24,1,A23,2,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.54657466 B2=1.5693942 B3=1.548018 B4=1.53406046 B5=1.09618033 B6=1.09727524 B7=1.09605203 B8=1.09753491 B9=1.09433584 B10=1.10112505 B11=1.54092951 B12=1.09456677 B13=1.09387179 B14=1.09931289 B15=1.53921173 B16=1.09544168 B17=1.09675216 B18=1.09316204 B19=1.43946108 B20=0.97019864 B21=1.53338182 B22=1.09340213 B23=1.09540426 B24=1.09608621 B25=1.0982822 B26=1.09489708 A1=110.20957831 A2=112.36678324 A3=113.87039067 A4=110.83825933 A5=111.10771946 A6=112.39154584 A7=108.81764543 A8=110.36256562 A9=106.19877182 A10=112.99208083 A11=110.77508234 A12=112.67948256 A13=111.38038247 A14=109.91080537 A15=111.42776363 A16=111.45694166 A17=110.47064881 A18=105.68179041 A19=107.5252241 A20=115.49170013 A21=110.62419146 A22=112.45782449 A23=110.10799266 A24=107.75532781 A25=108.8406626 D1=-69.5088757 D2=158.67361279 D3=179.53603894 D4=-60.92886298 D5=59.54803102 D6=-78.56660623 D7=36.54269372 D8=48.41279211 D9=165.84538317 D10=174.37275257 D11=-65.57710807 D12=55.78058027 D13=123.39785923 D14=173.51450417 D15=-66.25365178 D16=54.29017316 D17=-118.96096058 D18=-175.14094619 D19=172.47093218 D20=-55.13115414 D21=65.75686746 D22=-174.7468077 D23=-64.17414787 D24=50.74325083 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C8H18O1\BESSELMAN\23-Jun-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H18O (3R,4S)-3,4- dimethyl-3-hexanol\\0,1\C,0.0246773184,-0.0132135286,0.0235653088\C,-0 .0036474695,0.0154720662,1.5696144695\C,1.4589093305,0.0149385913,2.13 87589966\C,2.179482683,-1.3359397373,1.9101512523\C,3.7096598194,-1.23 98435262,1.9617742911\H,4.167709205,-2.2228950262,1.802363398\H,4.0898 593784,-0.5672127469,1.1826535866\H,4.0721789894,-0.8650112233,2.92583 37564\H,1.8276709678,-2.0561575085,2.6598830395\H,1.8930524094,-1.7614 91966,0.943490019\H,2.0056129018,0.7916036463,1.5816387486\C,1.5237375 384,0.3889058672,3.6322145633\H,2.5433009097,0.2810783308,4.0155423254 \H,1.2146593206,1.420821949,3.8224127202\H,0.8868684898,-0.2708155957, 4.2385595454\C,-0.8006064813,1.2389078774,2.0566810954\H,-0.9341542377 ,1.222592967,3.1438293327\H,-0.293658893,2.1766109641,1.7986454954\H,- 1.7965843548,1.2504297502,1.6062384532\O,-0.6908345219,-1.1848228614,1 .9685057285\H,-0.7925585183,-1.1564410422,2.9329392952\C,-1.3365032196 ,-0.1969100395,-0.6581259209\H,-1.8341532316,-1.0974336951,-0.28808560 43\H,-2.0063598795,0.653543146,-0.4909974474\H,-1.204757637,-0.2980644 098,-1.7415537546\H,0.493473997,0.9186111453,-0.3201733125\H,0.6807073 085,-0.8267014787,-0.3030256175\\Version=EM64L-G09RevD.01\State=1-A\HF =-390.915801\RMSD=3.098e-09\RMSF=1.686e-05\Dipole=0.1719195,0.3729082, 0.3513529\Quadrupole=-1.11809,-0.6940454,1.8121354,-0.8840585,-1.42902 13,-0.7785164\PG=C01 [X(C8H18O1)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 20 minutes 56.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:48:40 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-13362/385193/Gau-16413.chk" ------------------------------------- C8H18O (3R,4S)-3,4-dimethyl-3-hexanol ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0252981233,-0.0167180765,0.0227648301 C,0,-0.0030266646,0.0119675183,1.5688139907 C,0,1.4595301354,0.0114340434,2.1379585178 C,0,2.1801034879,-1.3394442852,1.9093507735 C,0,3.7102806243,-1.2433480741,1.9609738123 H,0,4.1683300099,-2.2263995741,1.8015629192 H,0,4.0904801833,-0.5707172948,1.1818531078 H,0,4.0727997943,-0.8685157712,2.9250332776 H,0,1.8282917727,-2.0596620564,2.6590825608 H,0,1.8936732143,-1.7649965139,0.9426895403 H,0,2.0062337067,0.7880990983,1.5808382698 C,0,1.5243583433,0.3854013193,3.6314140845 H,0,2.5439217146,0.2775737829,4.0147418467 H,0,1.2152801255,1.4173174011,3.8216122414 H,0,0.8874892947,-0.2743201436,4.2377590667 C,0,-0.7999856764,1.2354033295,2.0558806166 H,0,-0.9335334328,1.2190884191,3.1430288539 H,0,-0.2930380881,2.1731064162,1.7978450166 H,0,-1.7959635499,1.2469252022,1.6054379744 O,0,-0.690213717,-1.1883274093,1.9677052497 H,0,-0.7919377134,-1.1599455901,2.9321388164 C,0,-1.3358824147,-0.2004145874,-0.6589263996 H,0,-1.8335324267,-1.100938243,-0.2888860831 H,0,-2.0057390746,0.6500385981,-0.4917979262 H,0,-1.2041368321,-0.3015689577,-1.7423542333 H,0,0.4940948019,0.9151065974,-0.3209737912 H,0,0.6813281134,-0.8302060266,-0.3038260962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5466 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.5334 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5694 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5392 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.4395 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.548 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1011 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5409 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5341 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0943 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0973 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0961 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0946 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0993 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0968 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0932 calculate D2E/DX2 analytically ! ! R23 R(20,21) 0.9702 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.0934 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.0954 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.0961 calculate D2E/DX2 analytically ! ! A1 A(2,1,22) 115.4917 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 107.7553 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 108.8407 calculate D2E/DX2 analytically ! ! A4 A(22,1,26) 109.9629 calculate D2E/DX2 analytically ! ! A5 A(22,1,27) 108.0753 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 106.3357 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2096 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.9108 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 105.6818 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 111.5946 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 110.1278 calculate D2E/DX2 analytically ! ! A12 A(16,2,20) 109.1422 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.3668 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 106.1988 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 112.9921 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 108.0403 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.5925 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 107.3556 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.8704 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 108.8176 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 110.3626 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.7462 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 108.3705 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 105.327 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.8383 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.1077 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.3915 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.5593 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.2412 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.4758 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 110.7751 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 112.6795 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.3804 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.1714 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 106.6995 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 107.8505 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 111.4278 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 111.4569 calculate D2E/DX2 analytically ! ! A39 A(2,16,19) 110.4706 calculate D2E/DX2 analytically ! ! A40 A(17,16,18) 107.6124 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 107.3386 calculate D2E/DX2 analytically ! ! A42 A(18,16,19) 108.3715 calculate D2E/DX2 analytically ! ! A43 A(2,20,21) 107.5252 calculate D2E/DX2 analytically ! ! A44 A(1,22,23) 110.6242 calculate D2E/DX2 analytically ! ! A45 A(1,22,24) 112.4578 calculate D2E/DX2 analytically ! ! A46 A(1,22,25) 110.108 calculate D2E/DX2 analytically ! ! A47 A(23,22,24) 108.0272 calculate D2E/DX2 analytically ! ! A48 A(23,22,25) 108.2534 calculate D2E/DX2 analytically ! ! A49 A(24,22,25) 107.2152 calculate D2E/DX2 analytically ! ! D1 D(22,1,2,3) 172.4709 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,16) -64.1312 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,20) 53.51 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) -64.1741 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,16) 59.2237 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,20) 176.8649 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) 50.7433 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,16) 174.1411 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,20) -68.2177 calculate D2E/DX2 analytically ! ! D10 D(2,1,22,23) -55.1312 calculate D2E/DX2 analytically ! ! D11 D(2,1,22,24) 65.7569 calculate D2E/DX2 analytically ! ! D12 D(2,1,22,25) -174.7468 calculate D2E/DX2 analytically ! ! D13 D(26,1,22,23) -177.3145 calculate D2E/DX2 analytically ! ! D14 D(26,1,22,24) -56.4265 calculate D2E/DX2 analytically ! ! D15 D(26,1,22,25) 63.0698 calculate D2E/DX2 analytically ! ! D16 D(27,1,22,23) 67.0064 calculate D2E/DX2 analytically ! ! D17 D(27,1,22,24) -172.1056 calculate D2E/DX2 analytically ! ! D18 D(27,1,22,25) -52.6092 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -69.5089 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,11) 48.4128 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,12) 165.8454 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) 168.0793 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,11) -73.999 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,12) 43.4336 calculate D2E/DX2 analytically ! ! D25 D(20,2,3,4) 46.702 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,11) 164.6236 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,12) -77.9438 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,17) 173.5145 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,18) -66.2537 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,19) 54.2902 calculate D2E/DX2 analytically ! ! D31 D(3,2,16,17) -63.9024 calculate D2E/DX2 analytically ! ! D32 D(3,2,16,18) 56.3294 calculate D2E/DX2 analytically ! ! D33 D(3,2,16,19) 176.8732 calculate D2E/DX2 analytically ! ! D34 D(20,2,16,17) 58.0451 calculate D2E/DX2 analytically ! ! D35 D(20,2,16,18) 178.2769 calculate D2E/DX2 analytically ! ! D36 D(20,2,16,19) -61.1792 calculate D2E/DX2 analytically ! ! D37 D(1,2,20,21) -175.1409 calculate D2E/DX2 analytically ! ! D38 D(3,2,20,21) 65.8438 calculate D2E/DX2 analytically ! ! D39 D(16,2,20,21) -56.9849 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) 158.6736 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) -78.5666 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,10) 36.5427 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,5) 41.8475 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,9) 164.6073 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,10) -80.2834 calculate D2E/DX2 analytically ! ! D46 D(12,3,4,5) -74.8277 calculate D2E/DX2 analytically ! ! D47 D(12,3,4,9) 47.9321 calculate D2E/DX2 analytically ! ! D48 D(12,3,4,10) 163.0414 calculate D2E/DX2 analytically ! ! D49 D(2,3,12,13) 174.3728 calculate D2E/DX2 analytically ! ! D50 D(2,3,12,14) -65.5771 calculate D2E/DX2 analytically ! ! D51 D(2,3,12,15) 55.7806 calculate D2E/DX2 analytically ! ! D52 D(4,3,12,13) 48.2295 calculate D2E/DX2 analytically ! ! D53 D(4,3,12,14) 168.2797 calculate D2E/DX2 analytically ! ! D54 D(4,3,12,15) -70.3626 calculate D2E/DX2 analytically ! ! D55 D(11,3,12,13) -68.8765 calculate D2E/DX2 analytically ! ! D56 D(11,3,12,14) 51.1737 calculate D2E/DX2 analytically ! ! D57 D(11,3,12,15) 172.5313 calculate D2E/DX2 analytically ! ! D58 D(3,4,5,6) 179.536 calculate D2E/DX2 analytically ! ! D59 D(3,4,5,7) -60.9289 calculate D2E/DX2 analytically ! ! D60 D(3,4,5,8) 59.548 calculate D2E/DX2 analytically ! ! D61 D(9,4,5,6) 57.2861 calculate D2E/DX2 analytically ! ! D62 D(9,4,5,7) 176.8212 calculate D2E/DX2 analytically ! ! D63 D(9,4,5,8) -62.7019 calculate D2E/DX2 analytically ! ! D64 D(10,4,5,6) -57.2413 calculate D2E/DX2 analytically ! ! D65 D(10,4,5,7) 62.2938 calculate D2E/DX2 analytically ! ! D66 D(10,4,5,8) -177.2293 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 0.025298 -0.016718 0.022765 2 6 0 -0.003027 0.011968 1.568814 3 6 0 1.459530 0.011434 2.137959 4 6 0 2.180103 -1.339444 1.909351 5 6 0 3.710281 -1.243348 1.960974 6 1 0 4.168330 -2.226400 1.801563 7 1 0 4.090480 -0.570717 1.181853 8 1 0 4.072800 -0.868516 2.925033 9 1 0 1.828292 -2.059662 2.659083 10 1 0 1.893673 -1.764997 0.942690 11 1 0 2.006234 0.788099 1.580838 12 6 0 1.524358 0.385401 3.631414 13 1 0 2.543922 0.277574 4.014742 14 1 0 1.215280 1.417317 3.821612 15 1 0 0.887489 -0.274320 4.237759 16 6 0 -0.799986 1.235403 2.055881 17 1 0 -0.933533 1.219088 3.143029 18 1 0 -0.293038 2.173106 1.797845 19 1 0 -1.795964 1.246925 1.605438 20 8 0 -0.690214 -1.188327 1.967705 21 1 0 -0.791938 -1.159946 2.932139 22 6 0 -1.335882 -0.200415 -0.658926 23 1 0 -1.833532 -1.100938 -0.288886 24 1 0 -2.005739 0.650039 -0.491798 25 1 0 -1.204137 -0.301569 -1.742354 26 1 0 0.494095 0.915107 -0.320974 27 1 0 0.681328 -0.830206 -0.303826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546575 0.000000 3 C 2.555750 1.569394 0.000000 4 C 3.154679 2.590046 1.548018 0.000000 5 C 4.340550 3.939322 2.582959 1.534060 0.000000 6 H 5.021108 4.739692 3.529682 2.179760 1.096180 7 H 4.263344 4.152837 2.859184 2.183972 1.097275 8 H 5.052820 4.384854 2.867573 2.199019 1.096052 9 H 3.791382 2.972215 2.167255 1.097535 2.166935 10 H 2.719111 2.673407 2.184686 1.094336 2.146877 11 H 2.645643 2.153985 1.101125 2.159767 2.678630 12 C 3.928261 2.593584 1.540930 2.524004 3.197100 13 H 4.729266 3.541194 2.183816 2.679512 2.809192 14 H 4.231283 2.921366 2.207002 3.491040 4.094648 15 H 4.309978 2.828117 2.195005 2.868244 3.753787 16 C 2.526353 1.539212 2.571041 3.941097 5.147399 17 H 3.490361 2.191150 2.862752 4.214592 5.387565 18 H 2.836826 2.192506 2.803569 4.297310 5.265485 19 H 2.723719 2.177403 3.522535 4.752976 6.053643 20 O 2.380634 1.439461 2.467755 2.874885 4.400843 21 H 3.230991 1.963267 2.659316 3.148229 4.606527 22 C 1.533382 2.604695 3.960022 4.500621 5.780601 23 H 2.174376 2.835553 4.239246 4.582402 5.984648 24 H 2.198739 2.943487 4.396763 5.219659 6.501837 25 H 2.169861 3.536213 4.716982 5.085786 6.225198 26 H 1.098282 2.152693 2.791959 3.591653 4.495560 27 H 1.094897 2.164343 2.697456 2.720993 3.804544 6 7 8 9 10 6 H 0.000000 7 H 1.769572 0.000000 8 H 1.764982 1.768523 0.000000 9 H 2.497783 3.084908 2.554873 0.000000 10 H 2.474797 2.511864 3.079279 1.742730 0.000000 11 H 3.716259 2.519852 2.970173 3.050249 2.634046 12 C 4.142517 3.674166 2.926745 2.648800 3.462635 13 H 3.715743 3.337169 2.199649 2.795105 3.745987 14 H 5.106640 4.380341 3.767533 3.717075 4.344598 15 H 4.528751 4.436842 3.496072 2.562182 3.753932 16 C 6.060769 5.286081 5.378284 4.257834 4.182988 17 H 6.300788 5.682458 5.428534 4.314173 4.662548 18 H 6.265738 5.207998 5.438985 4.812286 4.584938 19 H 6.904726 6.175230 6.376426 5.017859 4.808776 20 O 4.970980 4.884060 4.868784 2.753198 2.838957 21 H 5.198056 5.220028 4.873464 2.783820 3.396543 22 C 6.360423 5.742038 6.522650 4.947523 3.929774 23 H 6.454378 6.126837 6.728154 4.797773 3.981182 24 H 7.186969 6.438575 7.136482 5.654230 4.805785 25 H 6.717717 6.054453 7.067673 5.626647 4.352873 26 H 5.279605 4.171349 5.150243 4.417020 3.276983 27 H 4.305950 3.727854 4.682850 3.406746 1.974187 11 12 13 14 15 11 H 0.000000 12 C 2.144582 0.000000 13 H 2.544333 1.094567 0.000000 14 H 2.458168 1.093872 1.761137 0.000000 15 H 3.072385 1.099313 1.760140 1.772643 0.000000 16 C 2.881079 2.933834 3.992028 2.685553 3.144428 17 H 3.356847 2.640982 3.706619 2.262116 2.597081 18 H 2.692952 3.140190 4.068909 2.634744 3.651948 19 H 3.829860 3.983885 5.057568 3.742733 4.055147 20 O 3.365525 3.185730 4.098641 3.722534 2.911649 21 H 3.667513 2.870942 3.790310 3.385612 2.304225 22 C 4.142879 5.189526 6.092990 5.403768 5.378324 23 H 4.669918 5.371535 6.291551 5.703776 5.345818 24 H 4.517832 5.434381 6.414596 5.437756 5.620847 25 H 4.747364 6.065806 6.894019 6.306019 6.335408 26 H 2.433020 4.118665 4.838044 4.234778 4.727742 27 H 2.815359 4.204107 4.831817 4.728182 4.580121 16 17 18 19 20 16 C 0.000000 17 H 1.095442 0.000000 18 H 1.096752 1.769154 0.000000 19 H 1.093162 1.763164 1.775843 0.000000 20 O 2.427817 2.690026 3.389076 2.698958 0.000000 21 H 2.550606 2.392557 3.555947 2.925958 0.970199 22 C 3.117521 4.078203 3.571674 2.726502 2.879593 23 H 3.467657 4.239170 4.176953 3.017008 2.531209 24 H 2.878743 3.832155 3.239683 2.190588 3.340562 25 H 4.117306 5.123728 4.414423 3.735747 3.849026 26 H 2.725192 3.758968 2.586800 3.010902 3.326420 27 H 3.468321 4.322984 3.792927 3.754562 2.677542 21 22 23 24 25 21 H 0.000000 22 C 3.756637 0.000000 23 H 3.385765 1.093402 0.000000 24 H 4.058657 1.095404 1.771087 0.000000 25 H 4.770493 1.096086 1.774176 1.764090 0.000000 26 H 4.067243 2.169658 3.079499 2.519645 2.526779 27 H 3.570814 2.142865 2.529435 3.073563 2.429773 26 27 26 H 0.000000 27 H 1.755411 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 -1.358564 -0.965377 -0.550988 2 6 0 -0.670515 0.296354 0.020428 3 6 0 0.856034 0.293383 -0.343767 4 6 0 1.640423 -0.804808 0.414566 5 6 0 2.965686 -1.194159 -0.252835 6 1 0 3.482495 -1.966968 0.327927 7 1 0 2.797993 -1.594179 -1.260742 8 1 0 3.651765 -0.344471 -0.345877 9 1 0 1.828428 -0.461503 1.439934 10 1 0 1.028884 -1.706310 0.518905 11 1 0 0.914446 0.072037 -1.420833 12 6 0 1.531330 1.659945 -0.118054 13 1 0 2.610646 1.592297 -0.287102 14 1 0 1.147648 2.435638 -0.787116 15 1 0 1.394711 2.008645 0.915499 16 6 0 -1.375395 1.560471 -0.503333 17 1 0 -0.982367 2.464702 -0.025958 18 1 0 -1.244396 1.673282 -1.586374 19 1 0 -2.446374 1.517840 -0.288412 20 8 0 -0.839361 0.218889 1.447852 21 1 0 -0.484771 1.037666 1.828845 22 6 0 -2.813258 -1.178316 -0.115350 23 1 0 -2.891602 -1.185370 0.975219 24 1 0 -3.482869 -0.400572 -0.498295 25 1 0 -3.182740 -2.138933 -0.492315 26 1 0 -1.299128 -0.912243 -1.646373 27 1 0 -0.782317 -1.847639 -0.253747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386207 1.0421460 0.8635582 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 512.0865303614 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= 2.57D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Initial guess from the checkpoint file: "/scratch/webmo-13362/385193/Gau-16413.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) = -390.915801047 A.U. after 1 cycles NFock= 1 Conv=0.12D-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= 5.28D+01 1.60D+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= 2.25D+00 1.89D-01. 81 vectors produced by pass 2 Test12= 5.90D-15 1.19D-09 XBig12= 1.31D-02 1.35D-02. 81 vectors produced by pass 3 Test12= 5.90D-15 1.19D-09 XBig12= 2.31D-05 3.81D-04. 81 vectors produced by pass 4 Test12= 5.90D-15 1.19D-09 XBig12= 1.48D-08 1.16D-05. 26 vectors produced by pass 5 Test12= 5.90D-15 1.19D-09 XBig12= 7.91D-12 2.99D-07. 3 vectors produced by pass 6 Test12= 5.90D-15 1.19D-09 XBig12= 3.96D-15 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 434 with 84 vectors. Isotropic polarizability for W= 0.000000 88.50 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 -- -19.13549 -10.23508 -10.18389 -10.17567 -10.17358 Alpha occ. eigenvalues -- -10.17250 -10.17137 -10.17027 -10.16362 -1.00919 Alpha occ. eigenvalues -- -0.80661 -0.76634 -0.72730 -0.70070 -0.65908 Alpha occ. eigenvalues -- -0.61533 -0.57425 -0.55189 -0.48440 -0.46414 Alpha occ. eigenvalues -- -0.45472 -0.42601 -0.42108 -0.41089 -0.40241 Alpha occ. eigenvalues -- -0.39049 -0.38637 -0.36652 -0.36570 -0.34880 Alpha occ. eigenvalues -- -0.34375 -0.33477 -0.33050 -0.31862 -0.31401 Alpha occ. eigenvalues -- -0.29331 -0.25595 Alpha virt. eigenvalues -- 0.06056 0.10035 0.11044 0.11915 0.12513 Alpha virt. eigenvalues -- 0.13933 0.15078 0.16002 0.16747 0.17087 Alpha virt. eigenvalues -- 0.17640 0.18272 0.18651 0.19108 0.20157 Alpha virt. eigenvalues -- 0.20279 0.22728 0.22770 0.23443 0.25091 Alpha virt. eigenvalues -- 0.26238 0.27303 0.27566 0.29484 0.30298 Alpha virt. eigenvalues -- 0.31280 0.49373 0.51430 0.52056 0.53228 Alpha virt. eigenvalues -- 0.54482 0.56306 0.57268 0.58341 0.60314 Alpha virt. eigenvalues -- 0.61275 0.61515 0.66178 0.66566 0.67811 Alpha virt. eigenvalues -- 0.69500 0.72200 0.76554 0.80327 0.80561 Alpha virt. eigenvalues -- 0.80837 0.82714 0.84272 0.85052 0.86848 Alpha virt. eigenvalues -- 0.88136 0.89004 0.90112 0.90824 0.91479 Alpha virt. eigenvalues -- 0.91974 0.92471 0.94018 0.95456 0.96952 Alpha virt. eigenvalues -- 0.97430 0.98534 0.99203 1.00881 1.01235 Alpha virt. eigenvalues -- 1.02752 1.04145 1.05603 1.07915 1.10430 Alpha virt. eigenvalues -- 1.13291 1.20168 1.27281 1.32129 1.34582 Alpha virt. eigenvalues -- 1.37420 1.42831 1.47912 1.51144 1.57854 Alpha virt. eigenvalues -- 1.58889 1.66158 1.70553 1.72168 1.73377 Alpha virt. eigenvalues -- 1.74995 1.78742 1.81788 1.84783 1.88358 Alpha virt. eigenvalues -- 1.91256 1.92015 1.94199 1.94735 1.96800 Alpha virt. eigenvalues -- 1.97402 1.98954 2.01109 2.04619 2.07810 Alpha virt. eigenvalues -- 2.08728 2.13506 2.17567 2.19632 2.23005 Alpha virt. eigenvalues -- 2.28629 2.28977 2.30118 2.31577 2.32805 Alpha virt. eigenvalues -- 2.36331 2.36602 2.39090 2.41946 2.45840 Alpha virt. eigenvalues -- 2.47055 2.51337 2.56584 2.61157 2.63661 Alpha virt. eigenvalues -- 2.70628 2.77918 2.81544 2.84824 2.98284 Alpha virt. eigenvalues -- 3.85253 4.13496 4.19643 4.25772 4.30720 Alpha virt. eigenvalues -- 4.42887 4.45043 4.54420 4.71154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065818 0.386741 -0.054883 -0.011959 0.000161 -0.000005 2 C 0.386741 4.639588 0.376536 -0.030728 0.003186 -0.000092 3 C -0.054883 0.376536 5.016223 0.378580 -0.036163 0.003878 4 C -0.011959 -0.030728 0.378580 5.005772 0.354164 -0.029052 5 C 0.000161 0.003186 -0.036163 0.354164 5.095243 0.372777 6 H -0.000005 -0.000092 0.003878 -0.029052 0.372777 0.577304 7 H 0.000082 -0.000095 -0.005387 -0.033925 0.374961 -0.030977 8 H -0.000012 0.000075 -0.004311 -0.033610 0.373979 -0.031431 9 H 0.000331 -0.005624 -0.036391 0.369949 -0.039158 -0.002317 10 H -0.000700 -0.003384 -0.040834 0.374555 -0.038685 -0.002977 11 H -0.003067 -0.039126 0.355351 -0.048414 -0.004939 0.000109 12 C 0.004500 -0.032310 0.356189 -0.049673 -0.005859 0.000040 13 H -0.000100 0.003910 -0.029232 -0.005272 0.001531 -0.000192 14 H 0.000002 -0.005741 -0.025615 0.004816 0.000013 0.000003 15 H 0.000205 -0.004728 -0.038549 -0.005780 0.000186 -0.000005 16 C -0.062803 0.373960 -0.067534 0.005123 -0.000075 0.000002 17 H 0.005504 -0.023680 -0.009471 -0.000041 -0.000002 0.000000 18 H -0.001908 -0.026722 0.001816 -0.000059 -0.000012 0.000000 19 H -0.009361 -0.024504 0.005305 -0.000111 0.000001 0.000000 20 O -0.058582 0.228640 -0.055075 0.001828 0.000455 0.000003 21 H 0.008507 -0.025451 -0.004156 -0.000988 -0.000057 0.000000 22 C 0.361119 -0.030416 0.004366 0.000169 -0.000001 0.000000 23 H -0.034430 -0.007698 0.000284 0.000023 0.000000 0.000000 24 H -0.034003 -0.004384 0.000001 -0.000007 0.000000 0.000000 25 H -0.028671 0.003975 -0.000061 -0.000004 0.000000 0.000000 26 H 0.363840 -0.034096 -0.002973 0.000448 -0.000024 0.000000 27 H 0.365799 -0.032717 -0.008072 0.000767 -0.000347 0.000022 7 8 9 10 11 12 1 C 0.000082 -0.000012 0.000331 -0.000700 -0.003067 0.004500 2 C -0.000095 0.000075 -0.005624 -0.003384 -0.039126 -0.032310 3 C -0.005387 -0.004311 -0.036391 -0.040834 0.355351 0.356189 4 C -0.033925 -0.033610 0.369949 0.374555 -0.048414 -0.049673 5 C 0.374961 0.373979 -0.039158 -0.038685 -0.004939 -0.005859 6 H -0.030977 -0.031431 -0.002317 -0.002977 0.000109 0.000040 7 H 0.581268 -0.033205 0.005176 -0.004353 0.005756 0.000030 8 H -0.033205 0.579773 -0.004313 0.005055 -0.000176 0.000913 9 H 0.005176 -0.004313 0.608439 -0.035442 0.006370 -0.009146 10 H -0.004353 0.005055 -0.035442 0.589637 -0.000736 0.005349 11 H 0.005756 -0.000176 0.006370 -0.000736 0.650212 -0.046619 12 C 0.000030 0.000913 -0.009146 0.005349 -0.046619 5.151304 13 H 0.000103 0.005765 -0.000160 0.000085 -0.002521 0.372090 14 H -0.000009 -0.000207 0.000113 -0.000182 -0.004116 0.369756 15 H 0.000018 0.000070 0.005479 0.000014 0.006354 0.362971 16 C -0.000005 -0.000001 0.000081 0.000176 -0.000283 -0.010418 17 H 0.000000 0.000000 -0.000015 0.000004 0.000124 0.003318 18 H 0.000001 0.000000 -0.000006 -0.000005 0.001371 -0.001251 19 H 0.000000 0.000000 0.000002 -0.000006 -0.000173 0.000269 20 O -0.000003 -0.000006 0.005897 0.000288 0.003788 -0.003591 21 H 0.000001 0.000001 0.000420 0.000110 0.000000 0.002946 22 C 0.000000 0.000000 -0.000009 -0.000302 0.000005 -0.000136 23 H 0.000000 0.000000 -0.000005 0.000007 -0.000007 -0.000002 24 H 0.000000 0.000000 0.000001 0.000002 -0.000002 0.000000 25 H 0.000000 0.000000 0.000000 0.000012 -0.000011 0.000001 26 H -0.000006 0.000002 -0.000006 0.000042 0.004210 -0.000035 27 H 0.000050 0.000002 0.000149 0.009341 0.000467 0.000065 13 14 15 16 17 18 1 C -0.000100 0.000002 0.000205 -0.062803 0.005504 -0.001908 2 C 0.003910 -0.005741 -0.004728 0.373960 -0.023680 -0.026722 3 C -0.029232 -0.025615 -0.038549 -0.067534 -0.009471 0.001816 4 C -0.005272 0.004816 -0.005780 0.005123 -0.000041 -0.000059 5 C 0.001531 0.000013 0.000186 -0.000075 -0.000002 -0.000012 6 H -0.000192 0.000003 -0.000005 0.000002 0.000000 0.000000 7 H 0.000103 -0.000009 0.000018 -0.000005 0.000000 0.000001 8 H 0.005765 -0.000207 0.000070 -0.000001 0.000000 0.000000 9 H -0.000160 0.000113 0.005479 0.000081 -0.000015 -0.000006 10 H 0.000085 -0.000182 0.000014 0.000176 0.000004 -0.000005 11 H -0.002521 -0.004116 0.006354 -0.000283 0.000124 0.001371 12 C 0.372090 0.369756 0.362971 -0.010418 0.003318 -0.001251 13 H 0.565646 -0.030415 -0.032032 0.000342 0.000002 -0.000038 14 H -0.030415 0.571427 -0.032980 0.002638 0.000251 0.001188 15 H -0.032032 -0.032980 0.606805 -0.002190 0.001655 0.000117 16 C 0.000342 0.002638 -0.002190 5.223623 0.359398 0.348623 17 H 0.000002 0.000251 0.001655 0.359398 0.586232 -0.029415 18 H -0.000038 0.001188 0.000117 0.348623 -0.029415 0.587775 19 H -0.000003 0.000017 -0.000094 0.364042 -0.031525 -0.027605 20 O -0.000004 0.000093 0.003425 -0.048413 -0.002464 0.003765 21 H -0.000151 -0.000120 0.005560 -0.005734 0.005496 -0.000071 22 C 0.000001 -0.000001 0.000000 -0.008623 0.000063 0.000316 23 H 0.000000 0.000000 -0.000002 0.000063 -0.000037 0.000007 24 H 0.000000 0.000000 0.000000 0.001581 -0.000121 0.000022 25 H 0.000000 0.000000 0.000000 0.000118 0.000001 -0.000016 26 H 0.000001 -0.000024 0.000000 -0.004520 0.000012 0.002142 27 H -0.000005 0.000000 0.000002 0.006297 -0.000192 -0.000081 19 20 21 22 23 24 1 C -0.009361 -0.058582 0.008507 0.361119 -0.034430 -0.034003 2 C -0.024504 0.228640 -0.025451 -0.030416 -0.007698 -0.004384 3 C 0.005305 -0.055075 -0.004156 0.004366 0.000284 0.000001 4 C -0.000111 0.001828 -0.000988 0.000169 0.000023 -0.000007 5 C 0.000001 0.000455 -0.000057 -0.000001 0.000000 0.000000 6 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 -0.000003 0.000001 0.000000 0.000000 0.000000 8 H 0.000000 -0.000006 0.000001 0.000000 0.000000 0.000000 9 H 0.000002 0.005897 0.000420 -0.000009 -0.000005 0.000001 10 H -0.000006 0.000288 0.000110 -0.000302 0.000007 0.000002 11 H -0.000173 0.003788 0.000000 0.000005 -0.000007 -0.000002 12 C 0.000269 -0.003591 0.002946 -0.000136 -0.000002 0.000000 13 H -0.000003 -0.000004 -0.000151 0.000001 0.000000 0.000000 14 H 0.000017 0.000093 -0.000120 -0.000001 0.000000 0.000000 15 H -0.000094 0.003425 0.005560 0.000000 -0.000002 0.000000 16 C 0.364042 -0.048413 -0.005734 -0.008623 0.000063 0.001581 17 H -0.031525 -0.002464 0.005496 0.000063 -0.000037 -0.000121 18 H -0.027605 0.003765 -0.000071 0.000316 0.000007 0.000022 19 H 0.558036 0.001125 -0.000537 0.002845 0.000695 0.004054 20 O 0.001125 8.329196 0.226724 -0.003777 0.010724 -0.000258 21 H -0.000537 0.226724 0.402206 0.000117 -0.000509 -0.000053 22 C 0.002845 -0.003777 0.000117 5.075287 0.380342 0.375645 23 H 0.000695 0.010724 -0.000509 0.380342 0.538394 -0.030606 24 H 0.004054 -0.000258 -0.000053 0.375645 -0.030606 0.582448 25 H -0.000105 0.000187 0.000005 0.369058 -0.029549 -0.032590 26 H 0.000213 0.003420 -0.000297 -0.036888 0.005030 -0.004837 27 H 0.000012 -0.000937 -0.000193 -0.037490 -0.003066 0.005004 25 26 27 1 C -0.028671 0.363840 0.365799 2 C 0.003975 -0.034096 -0.032717 3 C -0.000061 -0.002973 -0.008072 4 C -0.000004 0.000448 0.000767 5 C 0.000000 -0.000024 -0.000347 6 H 0.000000 0.000000 0.000022 7 H 0.000000 -0.000006 0.000050 8 H 0.000000 0.000002 0.000002 9 H 0.000000 -0.000006 0.000149 10 H 0.000012 0.000042 0.009341 11 H -0.000011 0.004210 0.000467 12 C 0.000001 -0.000035 0.000065 13 H 0.000000 0.000001 -0.000005 14 H 0.000000 -0.000024 0.000000 15 H 0.000000 0.000000 0.000002 16 C 0.000118 -0.004520 0.006297 17 H 0.000001 0.000012 -0.000192 18 H -0.000016 0.002142 -0.000081 19 H -0.000105 0.000213 0.000012 20 O 0.000187 0.003420 -0.000937 21 H 0.000005 -0.000297 -0.000193 22 C 0.369058 -0.036888 -0.037490 23 H -0.029549 0.005030 -0.003066 24 H -0.032590 -0.004837 0.005004 25 H 0.587689 -0.002187 -0.004164 26 H -0.002187 0.615678 -0.035847 27 H -0.004164 -0.035847 0.593390 Mulliken charges: 1 1 C -0.262126 2 C 0.314887 3 C -0.079822 4 C -0.246572 5 C -0.451336 6 H 0.142912 7 H 0.140520 8 H 0.141636 9 H 0.130186 10 H 0.142927 11 H 0.116075 12 C -0.470703 13 H 0.150649 14 H 0.149092 15 H 0.123501 16 C -0.475469 17 H 0.134902 18 H 0.140045 19 H 0.157410 20 O -0.646451 21 H 0.386224 22 C -0.451689 23 H 0.170340 24 H 0.138103 25 H 0.136314 26 H 0.126704 27 H 0.141743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006320 2 C 0.314887 3 C 0.036253 4 C 0.026540 5 C -0.026267 12 C -0.047461 16 C -0.043113 20 O -0.260226 22 C -0.006933 APT charges: 1 1 C 0.074208 2 C 0.472614 3 C 0.052737 4 C 0.096650 5 C 0.090415 6 H -0.041610 7 H -0.030659 8 H -0.027696 9 H -0.045935 10 H -0.035511 11 H -0.060928 12 C 0.041384 13 H -0.018461 14 H -0.023048 15 H -0.031153 16 C -0.009847 17 H -0.026518 18 H -0.015225 19 H -0.013560 20 O -0.599835 21 H 0.226439 22 C 0.070470 23 H 0.008106 24 H -0.030039 25 H -0.040994 26 H -0.044037 27 H -0.037968 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007797 2 C 0.472614 3 C -0.008191 4 C 0.015204 5 C -0.009550 12 C -0.031277 16 C -0.065149 20 O -0.373396 22 C 0.007542 Electronic spatial extent (au): = 1560.9558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6033 Y= 1.0618 Z= -0.6288 Tot= 1.3736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1330 YY= -57.9007 ZZ= -59.6558 XY= -0.3190 XZ= 1.7645 YZ= 2.2155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5698 YY= 1.6625 ZZ= -0.0927 XY= -0.3190 XZ= 1.7645 YZ= 2.2155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2103 YYY= 0.4855 ZZZ= 7.6181 XYY= -2.5107 XXY= 1.3685 XXZ= 1.1006 XZZ= 0.8507 YZZ= 5.8100 YYZ= 5.7436 XYZ= -1.2746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.2654 YYYY= -567.7386 ZZZZ= -224.0452 XXXY= -0.4873 XXXZ= 0.5656 YYYX= -1.8221 YYYZ= 5.5683 ZZZX= -2.5385 ZZZY= 12.7832 XXYY= -317.3229 XXZZ= -264.5584 YYZZ= -127.1047 XXYZ= -2.4020 YYXZ= -2.1639 ZZXY= -2.0974 N-N= 5.120865303614D+02 E-N=-1.930708370467D+03 KE= 3.870915308288D+02 Exact polarizability: 98.330 0.816 88.497 1.474 0.548 78.673 Approx polarizability: 118.382 1.838 119.364 0.953 1.048 120.862 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 --- -12.7439 -9.2728 -0.0007 -0.0006 0.0008 15.4972 Low frequencies --- 46.1217 64.7648 83.0851 Diagonal vibrational polarizability: 38.5771529 9.3425163 7.5432812 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 -- 45.7082 64.6967 83.0169 Red. masses -- 1.8328 1.9096 2.6801 Frc consts -- 0.0023 0.0047 0.0109 IR Inten -- 0.4089 0.1616 0.1400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.10 -0.07 0.05 -0.07 0.00 0.01 -0.01 2 6 0.00 -0.03 0.02 -0.01 0.00 -0.03 0.00 -0.02 0.04 3 6 -0.01 -0.03 -0.01 -0.01 -0.03 -0.05 -0.01 -0.01 -0.02 4 6 0.01 -0.06 -0.07 -0.04 -0.05 -0.04 0.02 0.07 0.08 5 6 0.09 0.10 0.00 0.09 0.09 0.14 0.00 -0.01 0.08 6 1 0.06 0.02 -0.07 -0.02 -0.01 0.11 0.02 0.07 0.17 7 1 0.21 0.26 -0.09 0.30 0.27 0.04 -0.04 -0.15 0.14 8 1 0.08 0.13 0.21 0.10 0.11 0.43 -0.01 -0.02 -0.06 9 1 -0.11 -0.17 -0.02 -0.24 -0.14 0.02 0.06 0.20 0.03 10 1 0.07 -0.11 -0.24 0.00 -0.10 -0.23 0.01 0.09 0.21 11 1 -0.03 0.02 -0.02 -0.03 -0.05 -0.05 -0.04 -0.14 0.00 12 6 -0.01 -0.03 0.03 0.01 -0.04 -0.08 -0.01 0.02 -0.22 13 1 -0.01 -0.01 0.01 0.00 -0.04 -0.15 -0.02 0.01 -0.28 14 1 -0.03 -0.01 0.07 -0.03 -0.04 -0.04 -0.06 -0.07 -0.29 15 1 0.01 -0.08 0.05 0.08 -0.05 -0.07 0.05 0.14 -0.25 16 6 -0.01 -0.05 -0.02 0.01 0.04 0.04 -0.03 0.01 0.17 17 1 0.02 -0.03 -0.09 0.02 0.01 0.09 0.05 -0.01 0.16 18 1 -0.07 -0.11 -0.03 0.03 0.10 0.04 -0.15 0.06 0.16 19 1 0.00 -0.02 0.04 0.01 0.05 0.02 0.00 0.02 0.29 20 8 0.03 0.02 0.03 0.01 -0.04 -0.03 0.06 -0.11 0.04 21 1 -0.03 0.07 -0.02 0.08 -0.08 0.00 0.08 -0.14 0.08 22 6 -0.09 0.11 -0.07 -0.01 -0.01 0.09 -0.04 0.06 -0.15 23 1 -0.25 0.39 -0.07 0.13 -0.19 0.10 -0.16 0.17 -0.16 24 1 -0.01 0.03 -0.37 -0.05 0.07 0.32 0.01 0.03 -0.30 25 1 -0.07 0.02 0.13 -0.07 0.06 -0.02 -0.01 0.03 -0.10 26 1 0.14 -0.22 0.10 -0.20 0.16 -0.07 0.11 -0.01 -0.01 27 1 -0.12 -0.05 0.31 -0.02 0.02 -0.23 -0.04 0.00 0.05 4 5 6 A A A Frequencies -- 190.3406 205.3179 224.7587 Red. masses -- 1.6604 1.9119 1.1870 Frc consts -- 0.0354 0.0475 0.0353 IR Inten -- 0.2257 2.0452 4.0975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.03 0.00 0.00 -0.05 0.00 0.01 -0.02 2 6 0.00 -0.05 -0.03 0.02 0.00 -0.07 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.01 0.05 -0.07 0.00 0.00 0.03 4 6 0.06 0.01 0.03 -0.05 0.02 -0.04 0.02 0.01 0.03 5 6 0.06 0.06 -0.02 -0.03 -0.07 0.08 -0.01 0.01 -0.02 6 1 0.30 0.37 0.17 -0.08 -0.02 0.19 -0.03 -0.06 -0.09 7 1 0.01 -0.30 0.14 0.03 -0.17 0.11 -0.04 0.10 -0.05 8 1 -0.14 0.18 -0.40 0.00 -0.10 0.04 0.03 -0.01 0.04 9 1 0.09 0.07 0.00 -0.10 0.02 -0.03 0.05 0.02 0.02 10 1 0.10 -0.01 0.09 -0.10 0.05 -0.05 0.02 0.01 0.05 11 1 0.04 -0.04 0.01 0.08 0.11 -0.08 -0.01 -0.02 0.03 12 6 -0.06 -0.01 0.04 -0.02 0.05 0.08 0.01 0.00 -0.03 13 1 -0.02 0.01 0.24 0.00 0.06 0.20 -0.03 0.03 -0.26 14 1 0.05 -0.06 -0.07 0.04 0.08 0.08 -0.15 0.03 0.10 15 1 -0.25 0.05 -0.01 -0.15 -0.02 0.08 0.22 -0.06 0.02 16 6 0.07 -0.01 -0.03 -0.08 -0.01 0.02 0.04 0.02 -0.01 17 1 0.05 -0.04 0.02 -0.02 0.00 -0.05 -0.17 -0.03 0.25 18 1 0.16 0.02 -0.02 -0.25 -0.02 0.00 0.36 0.20 0.05 19 1 0.05 0.02 -0.13 -0.04 -0.04 0.19 -0.02 -0.09 -0.34 20 8 -0.02 -0.08 -0.03 0.11 -0.06 -0.06 -0.07 -0.04 -0.01 21 1 0.00 -0.10 0.00 0.02 -0.02 -0.06 0.08 -0.13 0.05 22 6 -0.06 0.10 0.06 0.03 0.04 0.07 0.01 0.01 0.04 23 1 0.01 0.08 0.07 0.09 0.46 0.08 0.01 0.36 0.04 24 1 -0.02 0.17 0.13 -0.05 -0.17 -0.21 -0.06 -0.18 -0.22 25 1 -0.17 0.14 0.06 0.10 -0.15 0.48 0.10 -0.15 0.35 26 1 -0.12 0.00 -0.03 -0.07 -0.01 -0.06 -0.03 0.01 -0.02 27 1 -0.09 -0.04 -0.06 0.02 0.00 -0.08 0.01 0.01 -0.03 7 8 9 A A A Frequencies -- 235.9587 262.0720 279.1065 Red. masses -- 1.2117 1.4627 1.5140 Frc consts -- 0.0397 0.0592 0.0695 IR Inten -- 0.2172 0.2621 5.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 -0.04 0.02 0.00 -0.01 0.05 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.01 0.00 0.01 3 6 0.01 0.00 0.02 0.02 0.04 -0.01 -0.01 0.01 -0.05 4 6 0.03 0.03 0.04 0.02 0.06 0.01 -0.04 -0.01 -0.06 5 6 -0.02 -0.01 -0.03 -0.01 -0.05 0.02 0.00 -0.05 0.03 6 1 -0.21 -0.32 -0.27 -0.12 -0.15 0.00 -0.05 -0.02 0.11 7 1 -0.05 0.38 -0.18 -0.02 0.03 -0.01 0.06 -0.10 0.04 8 1 0.16 -0.12 0.31 0.10 -0.12 0.10 0.01 -0.06 0.03 9 1 0.08 0.05 0.03 0.06 0.10 -0.01 -0.09 -0.04 -0.04 10 1 0.01 0.05 0.08 -0.02 0.09 0.07 -0.05 -0.01 -0.10 11 1 0.04 -0.03 0.03 0.04 0.07 -0.02 -0.02 0.03 -0.05 12 6 -0.04 0.04 -0.02 -0.03 0.06 0.03 -0.09 0.04 0.00 13 1 0.01 0.00 0.31 -0.08 0.16 -0.32 -0.05 0.07 0.21 14 1 0.15 -0.08 -0.27 -0.29 0.16 0.29 0.00 -0.02 -0.12 15 1 -0.34 0.23 -0.13 0.26 -0.14 0.14 -0.30 0.09 -0.05 16 6 0.04 -0.02 -0.02 -0.03 -0.07 -0.05 0.04 0.02 0.02 17 1 0.07 -0.02 -0.05 -0.12 -0.05 -0.01 -0.23 -0.04 0.36 18 1 0.02 -0.05 -0.02 0.05 -0.06 -0.04 0.45 0.27 0.09 19 1 0.04 0.02 0.00 -0.04 -0.12 -0.13 -0.04 -0.11 -0.41 20 8 -0.01 -0.05 -0.01 0.05 -0.05 -0.02 0.11 0.03 0.02 21 1 -0.03 -0.06 0.02 0.16 -0.10 -0.01 -0.04 0.12 -0.03 22 6 0.00 0.04 0.03 -0.03 0.08 0.01 -0.02 -0.04 -0.04 23 1 0.03 0.06 0.03 0.00 -0.17 0.01 -0.08 -0.13 -0.04 24 1 0.02 0.07 0.04 0.08 0.28 0.23 -0.01 -0.02 -0.01 25 1 -0.05 0.06 0.04 -0.20 0.24 -0.22 0.02 -0.02 -0.13 26 1 -0.02 -0.02 -0.01 0.00 -0.08 0.01 0.05 -0.04 0.05 27 1 -0.02 -0.02 -0.01 -0.06 -0.06 0.06 -0.01 0.00 0.10 10 11 12 A A A Frequencies -- 298.2876 332.6083 341.5532 Red. masses -- 1.0627 3.4426 2.5169 Frc consts -- 0.0557 0.2244 0.1730 IR Inten -- 99.5389 11.8650 2.5179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 0.01 0.03 -0.12 0.07 -0.08 2 6 -0.01 0.01 0.00 -0.03 0.02 0.02 -0.01 -0.01 -0.01 3 6 -0.01 0.00 0.01 0.04 0.05 -0.02 0.02 -0.09 0.02 4 6 -0.02 -0.01 0.01 0.16 0.00 -0.13 0.13 0.01 0.09 5 6 -0.02 0.02 0.00 0.22 -0.20 0.02 0.08 -0.02 -0.02 6 1 0.00 0.03 0.00 0.02 -0.19 0.22 0.04 -0.14 -0.15 7 1 -0.02 0.02 0.00 0.33 -0.33 0.06 0.00 0.13 -0.07 8 1 -0.04 0.04 -0.01 0.35 -0.30 0.02 0.14 -0.06 0.06 9 1 -0.02 -0.03 0.01 0.16 -0.04 -0.12 0.25 0.16 0.02 10 1 -0.02 -0.01 -0.01 0.12 0.02 -0.14 0.15 0.01 0.29 11 1 0.00 0.01 0.01 -0.04 0.11 -0.03 0.07 -0.12 0.03 12 6 -0.01 0.00 0.02 -0.04 0.10 -0.01 -0.09 -0.05 0.05 13 1 0.01 -0.02 0.10 -0.02 0.13 0.06 -0.09 0.06 -0.03 14 1 0.05 -0.02 -0.04 -0.04 0.05 -0.06 -0.20 -0.03 0.14 15 1 -0.06 0.06 -0.01 -0.11 0.13 -0.03 -0.05 -0.16 0.09 16 6 0.00 0.01 -0.02 -0.05 0.04 0.05 -0.02 0.00 0.01 17 1 0.02 0.01 -0.04 -0.03 0.03 0.04 -0.04 0.02 -0.02 18 1 -0.02 -0.02 -0.03 -0.15 0.07 0.04 -0.10 0.00 0.00 19 1 0.01 0.02 0.00 -0.03 0.01 0.14 -0.01 -0.04 0.08 20 8 0.01 0.02 0.00 -0.21 0.04 0.00 0.12 0.12 0.01 21 1 0.89 -0.39 0.06 0.16 -0.16 0.08 0.09 0.19 -0.13 22 6 -0.01 -0.03 -0.02 -0.03 -0.02 0.02 -0.11 -0.07 -0.04 23 1 -0.04 -0.03 -0.02 -0.05 -0.02 0.02 -0.12 0.00 -0.04 24 1 -0.01 -0.04 -0.04 -0.04 -0.03 0.00 -0.23 -0.20 -0.11 25 1 0.03 -0.04 -0.02 0.00 -0.03 0.01 0.03 -0.16 0.04 26 1 0.01 -0.01 0.02 -0.01 -0.03 0.03 -0.22 0.27 -0.08 27 1 0.00 0.01 0.04 -0.01 0.03 0.07 -0.07 0.02 -0.31 13 14 15 A A A Frequencies -- 360.2647 381.5189 390.2399 Red. masses -- 2.5915 1.8932 2.2611 Frc consts -- 0.1982 0.1624 0.2029 IR Inten -- 1.5207 0.3469 3.0304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.08 -0.02 0.02 -0.02 -0.07 0.09 -0.02 2 6 -0.04 0.00 -0.05 -0.01 0.01 0.00 0.01 0.01 0.11 3 6 0.00 0.06 -0.07 0.02 0.02 0.01 0.01 0.08 0.05 4 6 0.02 0.13 -0.01 0.03 0.01 0.02 -0.02 0.00 -0.05 5 6 -0.01 0.03 0.01 0.02 0.02 -0.01 0.00 -0.02 0.01 6 1 -0.11 -0.03 0.03 0.03 0.02 -0.02 -0.01 0.03 0.10 7 1 -0.02 0.05 0.01 0.01 0.02 -0.01 0.05 -0.12 0.04 8 1 0.09 -0.05 0.04 0.03 0.01 -0.02 0.00 -0.03 -0.04 9 1 0.06 0.26 -0.06 0.05 0.02 0.01 -0.07 -0.12 0.00 10 1 0.01 0.15 0.13 0.03 0.01 0.03 -0.07 0.02 -0.19 11 1 0.03 0.09 -0.08 0.02 0.00 0.02 -0.07 0.11 0.04 12 6 0.15 -0.01 0.05 0.17 -0.04 0.00 0.05 0.10 -0.03 13 1 0.15 -0.19 0.10 0.19 -0.22 0.21 0.04 0.04 -0.06 14 1 0.33 0.13 0.10 0.40 -0.05 -0.15 0.06 0.06 -0.08 15 1 0.16 -0.09 0.07 0.03 0.10 -0.06 0.09 0.19 -0.05 16 6 0.07 0.09 0.01 -0.19 -0.08 0.00 0.05 -0.08 -0.12 17 1 0.22 0.01 0.04 -0.51 -0.04 0.19 0.06 0.06 -0.38 18 1 0.08 0.13 0.01 0.01 0.08 0.04 0.13 -0.43 -0.15 19 1 0.07 0.22 0.03 -0.22 -0.37 -0.24 0.03 0.01 -0.19 20 8 0.01 -0.07 -0.06 0.01 0.01 0.01 0.05 -0.08 0.12 21 1 -0.11 -0.03 -0.02 0.04 0.00 -0.01 -0.09 -0.04 0.16 22 6 -0.15 -0.13 0.01 -0.03 0.04 0.00 -0.07 -0.04 -0.02 23 1 -0.23 -0.17 0.01 0.00 -0.01 0.00 -0.10 0.01 -0.02 24 1 -0.17 -0.17 -0.02 -0.02 0.06 0.05 -0.17 -0.17 -0.10 25 1 -0.05 -0.15 -0.04 -0.06 0.07 -0.04 0.08 -0.12 0.04 26 1 -0.06 -0.26 0.07 -0.05 0.08 -0.02 -0.14 0.30 -0.01 27 1 -0.10 -0.01 0.25 -0.03 -0.01 -0.08 -0.06 0.01 -0.24 16 17 18 A A A Frequencies -- 466.0604 486.1587 611.7041 Red. masses -- 2.4381 2.8859 2.7762 Frc consts -- 0.3120 0.4019 0.6121 IR Inten -- 0.8201 7.8018 4.3940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.03 0.00 0.10 0.11 0.00 0.17 0.11 2 6 0.06 -0.06 -0.06 -0.01 0.14 -0.05 0.16 0.03 0.00 3 6 0.12 0.05 0.10 0.05 -0.03 0.07 0.14 -0.05 -0.14 4 6 -0.02 -0.10 0.06 0.03 -0.12 0.09 -0.03 0.02 -0.01 5 6 -0.04 0.00 -0.01 0.03 -0.02 -0.02 -0.07 0.03 0.02 6 1 0.11 0.05 -0.09 0.16 -0.01 -0.11 -0.02 0.02 -0.04 7 1 -0.11 0.01 0.00 -0.02 0.02 -0.03 -0.10 0.08 0.00 8 1 -0.15 0.09 -0.08 -0.06 0.05 -0.03 -0.11 0.07 0.02 9 1 -0.11 -0.36 0.16 0.04 -0.23 0.12 -0.08 0.12 -0.04 10 1 -0.10 -0.08 -0.24 0.04 -0.14 -0.02 -0.07 0.06 0.03 11 1 0.23 0.05 0.10 0.13 -0.08 0.08 0.10 -0.09 -0.13 12 6 0.06 0.17 -0.02 -0.02 0.02 -0.02 -0.01 -0.02 -0.01 13 1 0.04 0.25 -0.14 -0.03 0.16 -0.08 0.03 0.23 0.11 14 1 -0.08 0.02 -0.12 -0.18 -0.09 -0.06 -0.11 0.02 0.11 15 1 0.12 0.34 -0.07 -0.02 0.09 -0.04 -0.21 -0.25 0.04 16 6 0.03 -0.04 0.08 -0.12 0.16 -0.10 0.06 -0.13 0.05 17 1 0.05 -0.12 0.20 -0.22 0.25 -0.18 -0.14 -0.03 0.02 18 1 -0.07 0.14 0.08 -0.15 0.07 -0.11 -0.06 -0.13 0.04 19 1 0.06 -0.10 0.19 -0.11 0.04 -0.10 0.09 -0.41 0.14 20 8 -0.01 0.07 -0.07 0.07 -0.14 -0.08 -0.10 0.00 -0.05 21 1 0.01 0.11 -0.16 -0.17 -0.14 0.12 -0.05 -0.11 0.13 22 6 -0.09 -0.04 0.01 -0.01 -0.03 0.02 -0.03 0.01 0.02 23 1 -0.08 -0.04 0.01 -0.09 -0.15 0.01 -0.20 -0.14 0.00 24 1 -0.09 -0.03 0.02 -0.10 -0.09 0.03 -0.19 -0.15 -0.03 25 1 -0.11 -0.04 0.02 0.15 -0.05 -0.10 0.27 -0.06 -0.13 26 1 -0.10 -0.10 -0.04 0.10 -0.18 0.10 -0.03 0.15 0.11 27 1 -0.11 -0.12 -0.05 0.02 0.21 0.39 -0.05 0.12 0.07 19 20 21 A A A Frequencies -- 735.5297 774.7445 789.7541 Red. masses -- 2.6336 1.2759 1.2570 Frc consts -- 0.8395 0.4512 0.4619 IR Inten -- 2.1268 2.3451 1.2346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.05 0.00 0.02 0.02 -0.04 0.03 -0.11 2 6 0.00 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.02 -0.01 3 6 -0.16 0.04 0.17 -0.04 0.00 0.00 0.01 -0.01 -0.01 4 6 0.00 0.06 -0.03 -0.04 -0.11 -0.02 0.00 -0.01 0.00 5 6 0.03 0.01 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 6 1 -0.15 -0.01 0.12 0.15 0.11 0.04 0.02 0.01 0.00 7 1 0.05 -0.12 0.03 0.39 0.06 -0.11 0.03 0.01 -0.01 8 1 0.19 -0.13 -0.05 -0.27 0.21 0.28 -0.03 0.03 0.03 9 1 0.01 -0.10 0.03 0.35 0.25 -0.21 0.04 0.04 -0.03 10 1 0.08 -0.01 -0.14 -0.10 0.00 0.53 -0.01 0.01 0.06 11 1 -0.12 0.12 0.15 -0.08 0.12 -0.03 0.01 0.00 -0.01 12 6 -0.06 -0.05 0.02 0.02 0.06 0.01 0.01 0.01 0.00 13 1 -0.11 -0.41 -0.15 0.01 0.03 -0.03 0.01 0.04 0.01 14 1 0.09 -0.11 -0.13 0.03 0.03 -0.03 -0.01 0.01 0.01 15 1 0.22 0.23 -0.04 0.07 0.13 -0.01 -0.02 -0.01 0.00 16 6 0.07 -0.12 0.04 0.01 -0.03 0.01 0.02 -0.02 0.02 17 1 0.07 -0.15 0.10 0.04 -0.05 0.02 -0.03 0.02 -0.03 18 1 0.02 -0.06 0.05 0.03 -0.02 0.01 0.03 -0.09 0.01 19 1 0.09 -0.18 0.10 0.01 0.01 0.00 0.02 -0.08 -0.01 20 8 0.04 0.00 -0.16 0.00 0.00 -0.03 0.00 0.01 0.06 21 1 -0.01 0.02 -0.18 -0.01 0.01 -0.03 0.03 0.02 0.01 22 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.02 0.01 -0.03 23 1 -0.01 -0.10 0.00 -0.05 -0.01 0.00 0.46 -0.03 0.00 24 1 -0.15 -0.10 0.04 0.02 0.00 -0.03 -0.31 -0.09 0.29 25 1 0.26 -0.03 -0.08 0.04 0.01 -0.03 0.01 -0.08 0.16 26 1 0.07 -0.01 0.05 -0.03 0.04 0.02 0.37 -0.35 -0.10 27 1 -0.05 0.15 0.19 0.02 0.02 -0.02 -0.21 0.10 0.43 22 23 24 A A A Frequencies -- 831.6038 910.0096 932.3560 Red. masses -- 2.0865 1.9567 2.0020 Frc consts -- 0.8502 0.9547 1.0254 IR Inten -- 0.9759 5.7650 24.3044 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.04 0.04 -0.06 -0.04 0.02 -0.02 -0.01 2 6 0.15 0.04 0.00 0.12 0.11 0.03 -0.08 0.07 0.14 3 6 0.06 -0.01 0.12 -0.12 0.07 -0.04 0.05 -0.02 0.02 4 6 -0.02 0.06 -0.11 -0.02 -0.04 0.07 0.01 0.01 -0.02 5 6 -0.07 0.03 -0.02 0.08 -0.04 0.01 -0.03 0.02 0.00 6 1 -0.27 0.11 0.26 0.28 -0.07 -0.21 -0.12 0.02 0.08 7 1 0.25 -0.09 -0.02 -0.10 0.08 -0.01 0.03 -0.03 0.01 8 1 -0.01 0.01 0.16 -0.02 0.03 -0.09 0.01 -0.01 0.03 9 1 0.21 0.09 -0.16 -0.14 0.00 0.08 0.07 -0.04 -0.01 10 1 -0.05 0.11 0.06 -0.03 -0.04 0.05 0.03 0.00 -0.03 11 1 0.03 0.09 0.10 -0.26 0.04 -0.04 -0.05 -0.10 0.03 12 6 -0.02 -0.10 0.03 -0.05 0.02 -0.03 0.04 -0.02 -0.01 13 1 -0.04 -0.01 -0.10 -0.06 -0.26 0.04 0.07 0.28 0.06 14 1 -0.20 -0.34 -0.14 0.20 0.24 0.08 -0.15 -0.09 0.03 15 1 0.00 0.14 -0.05 0.02 -0.13 0.03 -0.14 -0.08 -0.01 16 6 0.02 0.08 -0.03 0.07 0.01 0.03 -0.02 -0.02 0.12 17 1 -0.25 0.21 -0.06 -0.25 0.22 -0.10 -0.01 0.14 -0.20 18 1 -0.19 0.11 -0.05 -0.06 -0.13 0.00 0.32 -0.51 0.11 19 1 0.06 -0.26 0.09 0.10 -0.37 0.07 -0.09 0.16 -0.22 20 8 0.00 0.00 0.02 0.00 0.01 -0.03 0.02 0.02 -0.16 21 1 -0.04 -0.04 0.14 -0.05 -0.08 0.20 0.01 -0.03 -0.05 22 6 -0.07 -0.03 0.01 -0.07 -0.04 0.01 -0.03 -0.04 -0.01 23 1 -0.04 0.02 0.01 -0.03 0.06 0.01 0.09 0.11 0.00 24 1 0.00 0.03 0.01 0.06 0.07 0.01 0.10 0.10 0.04 25 1 -0.19 0.00 0.05 -0.30 0.02 0.08 -0.32 0.01 0.13 26 1 -0.02 -0.07 -0.05 0.02 -0.05 -0.04 0.14 0.09 0.00 27 1 0.00 -0.10 -0.08 0.10 -0.03 -0.06 0.12 0.06 0.00 25 26 27 A A A Frequencies -- 984.1665 994.0435 1007.5352 Red. masses -- 1.5817 1.3487 1.6869 Frc consts -- 0.9026 0.7852 1.0089 IR Inten -- 4.2560 0.4736 15.9304 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.02 0.00 0.00 -0.09 0.00 -0.05 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.05 0.09 -0.11 3 6 0.09 0.10 -0.03 0.04 0.09 0.04 0.00 0.01 0.01 4 6 -0.05 0.03 0.01 0.00 0.04 0.04 -0.02 0.01 0.02 5 6 0.07 -0.06 0.01 -0.01 -0.04 -0.05 0.01 0.00 -0.04 6 1 0.37 -0.05 -0.24 0.07 0.12 0.09 -0.09 0.04 0.09 7 1 -0.07 0.13 -0.04 0.34 -0.02 -0.11 0.15 -0.07 -0.03 8 1 -0.13 0.10 -0.05 -0.17 0.11 0.18 0.06 -0.03 0.04 9 1 -0.17 0.13 0.00 0.23 -0.29 0.11 0.06 -0.09 0.04 10 1 -0.23 0.16 0.01 -0.29 0.23 -0.16 -0.01 0.00 -0.01 11 1 0.24 0.37 -0.08 0.09 -0.24 0.12 0.16 -0.10 0.04 12 6 -0.05 -0.12 0.04 -0.05 -0.04 -0.08 0.01 -0.01 -0.01 13 1 -0.09 -0.14 -0.17 -0.03 -0.16 0.12 0.01 0.04 0.01 14 1 -0.13 -0.35 -0.19 0.14 0.23 0.14 -0.02 0.00 0.01 15 1 0.08 0.20 -0.05 -0.12 -0.39 0.03 -0.03 -0.04 0.00 16 6 -0.02 -0.02 0.03 -0.02 -0.01 -0.01 0.05 -0.04 0.07 17 1 0.10 -0.04 -0.03 0.10 -0.09 0.05 -0.10 0.11 -0.10 18 1 0.13 -0.13 0.04 0.03 0.05 0.00 0.11 -0.30 0.05 19 1 -0.05 0.16 -0.09 -0.03 0.12 -0.01 0.03 -0.17 -0.05 20 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.07 21 1 0.01 0.00 -0.01 0.01 -0.01 0.02 0.02 0.03 -0.01 22 6 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.09 -0.01 0.03 23 1 -0.03 0.00 0.01 0.01 -0.02 0.00 -0.26 0.01 0.00 24 1 0.01 0.01 -0.01 -0.07 -0.03 0.03 0.31 0.06 -0.22 25 1 -0.03 0.00 0.00 0.04 -0.02 0.01 0.06 0.08 -0.18 26 1 0.01 0.00 0.00 0.04 0.03 0.01 -0.39 -0.40 -0.09 27 1 0.03 0.02 0.00 -0.05 -0.06 -0.02 0.13 0.21 0.14 28 29 30 A A A Frequencies -- 1021.1709 1034.2922 1076.4374 Red. masses -- 1.8946 2.1493 1.8675 Frc consts -- 1.1640 1.3547 1.2749 IR Inten -- 5.2211 5.8944 11.9144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.09 0.02 -0.01 0.00 -0.01 0.16 -0.03 -0.09 2 6 0.06 -0.07 0.10 0.01 -0.03 0.00 0.05 -0.03 -0.02 3 6 0.00 0.00 0.02 0.03 0.04 -0.07 -0.02 0.01 0.00 4 6 -0.02 0.03 -0.01 0.20 -0.08 -0.05 -0.03 -0.03 0.02 5 6 0.03 -0.03 0.01 -0.15 0.03 0.09 0.02 0.03 -0.03 6 1 0.16 -0.02 -0.10 -0.08 0.05 0.05 -0.13 -0.01 0.06 7 1 -0.03 0.06 -0.02 -0.19 0.08 0.08 0.03 -0.08 0.01 8 1 -0.07 0.05 -0.02 -0.23 0.09 0.11 0.15 -0.08 -0.04 9 1 -0.08 0.06 -0.01 0.28 -0.17 -0.03 -0.02 0.03 0.00 10 1 -0.14 0.11 -0.02 0.20 -0.08 -0.10 0.09 -0.11 0.09 11 1 -0.15 -0.01 0.01 0.16 0.23 -0.10 -0.03 -0.01 0.00 12 6 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 -0.01 13 1 0.01 0.01 0.02 -0.14 -0.47 -0.09 0.01 0.03 0.02 14 1 0.00 0.01 0.01 0.26 0.14 -0.05 -0.01 0.02 0.02 15 1 -0.01 -0.02 0.00 0.21 0.07 0.02 -0.03 -0.03 0.00 16 6 -0.01 0.09 0.03 -0.01 0.03 0.04 -0.05 0.03 0.06 17 1 -0.21 0.30 -0.18 -0.07 0.15 -0.13 0.06 0.08 -0.14 18 1 0.01 -0.17 0.01 0.09 -0.19 0.03 0.19 -0.22 0.05 19 1 -0.03 -0.05 -0.09 -0.04 0.02 -0.11 -0.10 0.21 -0.18 20 8 0.00 0.01 -0.06 -0.02 0.00 0.01 -0.01 0.00 0.02 21 1 0.02 0.02 -0.10 0.01 0.03 -0.09 0.05 0.07 -0.17 22 6 0.12 0.07 -0.03 0.01 0.00 0.00 -0.10 0.08 0.09 23 1 0.11 -0.13 -0.03 -0.03 0.00 0.00 -0.40 -0.23 0.07 24 1 -0.10 -0.12 -0.03 0.03 0.00 -0.02 -0.35 -0.20 -0.03 25 1 0.46 -0.03 -0.12 0.01 0.01 -0.02 0.36 -0.01 -0.16 26 1 -0.22 -0.11 0.02 -0.03 -0.04 -0.01 0.03 -0.16 -0.11 27 1 -0.40 -0.29 -0.04 0.02 0.03 0.02 0.04 -0.10 -0.06 31 32 33 A A A Frequencies -- 1085.4908 1106.1447 1165.5113 Red. masses -- 1.6650 1.6397 1.7933 Frc consts -- 1.1559 1.1820 1.4353 IR Inten -- 8.9627 21.0735 13.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.05 -0.06 -0.07 0.04 0.01 0.00 0.06 2 6 0.02 -0.07 -0.01 0.06 0.10 -0.01 -0.08 -0.08 -0.02 3 6 0.04 -0.10 -0.05 0.01 0.07 -0.06 -0.02 0.15 -0.05 4 6 -0.10 0.03 0.05 -0.02 -0.08 0.07 0.00 -0.05 0.08 5 6 0.04 0.01 -0.08 0.01 0.06 -0.05 0.00 0.03 -0.03 6 1 -0.12 0.05 0.11 -0.28 0.01 0.15 -0.15 0.03 0.10 7 1 0.24 -0.12 -0.06 0.06 -0.16 0.03 0.09 -0.10 0.01 8 1 0.17 -0.08 0.02 0.26 -0.14 -0.03 0.13 -0.07 0.02 9 1 -0.09 0.01 0.05 0.09 -0.03 0.03 0.13 -0.15 0.09 10 1 -0.10 0.02 0.03 0.14 -0.18 0.14 0.09 -0.12 0.06 11 1 0.43 -0.17 -0.01 0.14 0.14 -0.06 0.01 0.34 -0.09 12 6 -0.05 0.07 0.04 -0.02 -0.02 0.01 0.04 -0.07 -0.03 13 1 -0.10 -0.33 -0.09 -0.04 -0.07 -0.06 0.06 0.20 0.04 14 1 0.21 0.12 -0.05 -0.02 -0.05 -0.04 -0.18 -0.14 0.01 15 1 0.25 0.19 0.03 0.00 0.02 -0.01 -0.19 -0.12 -0.04 16 6 0.00 0.06 0.04 -0.04 -0.05 0.01 0.08 0.04 0.00 17 1 -0.14 0.21 -0.14 0.20 -0.18 0.06 -0.24 0.20 -0.05 18 1 0.03 -0.16 0.01 0.13 0.00 0.03 -0.15 -0.02 -0.04 19 1 -0.02 -0.06 -0.09 -0.06 0.21 -0.04 0.10 -0.29 0.06 20 8 -0.02 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.03 0.02 21 1 0.03 0.05 -0.15 -0.11 -0.16 0.47 0.10 0.14 -0.42 22 6 -0.01 -0.02 -0.03 0.03 0.02 -0.05 0.00 0.01 -0.02 23 1 0.13 0.07 -0.01 0.21 -0.01 -0.03 0.11 0.01 -0.01 24 1 0.04 0.05 0.06 -0.08 -0.03 0.06 -0.06 0.00 0.06 25 1 -0.15 -0.01 0.09 0.09 -0.04 0.04 -0.01 -0.02 0.05 26 1 0.14 0.18 0.07 -0.12 0.05 0.04 0.07 0.19 0.07 27 1 0.02 0.01 -0.03 -0.19 -0.21 -0.11 0.04 -0.02 -0.06 34 35 36 A A A Frequencies -- 1186.4568 1212.0546 1226.7040 Red. masses -- 1.9684 2.1438 2.6181 Frc consts -- 1.6326 1.8556 2.3212 IR Inten -- 12.1314 8.2203 35.4697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.03 -0.04 0.06 -0.09 -0.01 0.05 0.11 2 6 0.10 -0.08 0.04 0.09 -0.06 0.14 0.20 -0.04 -0.20 3 6 0.09 0.06 0.09 -0.04 0.01 -0.13 -0.13 0.01 0.03 4 6 -0.07 -0.08 -0.03 0.04 0.04 0.13 0.05 0.04 0.00 5 6 0.04 0.06 0.01 -0.03 -0.03 -0.07 -0.02 -0.04 0.01 6 1 -0.12 -0.08 -0.03 -0.05 0.12 0.14 0.10 0.03 -0.01 7 1 -0.18 -0.05 0.09 0.30 -0.08 -0.10 0.05 0.05 -0.04 8 1 0.23 -0.11 -0.16 -0.05 0.02 0.19 -0.15 0.07 0.07 9 1 -0.02 0.22 -0.14 -0.06 -0.18 0.22 -0.04 -0.07 0.05 10 1 -0.04 -0.07 0.26 0.03 0.00 -0.18 0.08 0.01 -0.11 11 1 -0.13 0.19 0.05 -0.30 0.10 -0.15 -0.28 -0.08 0.03 12 6 -0.04 -0.01 -0.08 0.02 -0.01 0.07 0.06 -0.01 0.02 13 1 -0.02 -0.13 0.12 0.00 0.07 -0.11 0.06 0.19 0.00 14 1 0.08 0.18 0.08 -0.08 -0.19 -0.09 -0.15 -0.11 0.01 15 1 -0.06 -0.29 0.02 0.04 0.24 -0.02 -0.12 0.03 -0.02 16 6 -0.06 0.01 -0.01 -0.03 0.00 -0.04 -0.08 0.01 0.07 17 1 0.07 -0.04 -0.02 0.05 -0.07 0.04 0.15 0.04 -0.18 18 1 0.04 0.08 0.00 -0.04 0.19 -0.02 0.25 -0.20 0.08 19 1 -0.07 0.22 -0.05 -0.03 0.16 0.02 -0.14 0.26 -0.23 20 8 -0.01 -0.01 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.05 21 1 0.07 0.08 -0.27 0.00 0.00 -0.02 0.06 0.07 -0.20 22 6 0.03 -0.07 0.01 0.02 -0.05 0.06 -0.01 -0.05 -0.08 23 1 -0.07 0.12 0.01 -0.23 0.05 0.03 0.29 0.13 -0.05 24 1 0.29 0.11 -0.08 0.24 0.05 -0.14 0.04 0.10 0.13 25 1 -0.20 0.03 -0.01 -0.09 0.05 -0.09 -0.19 -0.06 0.14 26 1 0.01 -0.15 -0.03 0.09 -0.20 -0.09 -0.19 0.04 0.09 27 1 -0.08 0.14 0.17 -0.12 0.10 0.20 0.00 0.00 -0.08 37 38 39 A A A Frequencies -- 1297.1672 1310.7603 1342.7299 Red. masses -- 1.3559 1.2576 1.3031 Frc consts -- 1.3442 1.2730 1.3842 IR Inten -- 5.6919 9.0775 4.3940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.04 0.00 0.02 0.01 0.00 0.00 2 6 0.03 -0.05 -0.01 0.00 0.05 0.03 0.03 -0.03 0.09 3 6 -0.10 0.04 -0.03 0.04 0.01 -0.06 -0.02 0.06 -0.02 4 6 -0.04 0.00 -0.04 -0.02 -0.03 0.00 -0.06 0.04 -0.03 5 6 0.03 0.02 0.06 0.03 0.05 0.03 -0.01 -0.04 0.02 6 1 0.06 -0.09 -0.12 -0.05 -0.06 -0.05 0.13 -0.01 -0.07 7 1 -0.17 0.04 0.08 -0.14 -0.02 0.08 0.06 0.06 -0.04 8 1 0.06 -0.03 -0.15 0.13 -0.06 -0.12 -0.08 0.02 -0.02 9 1 0.49 -0.24 -0.06 0.37 -0.20 -0.02 0.07 -0.01 -0.03 10 1 -0.11 0.05 0.02 -0.34 0.20 0.01 0.46 -0.32 0.03 11 1 0.38 -0.28 0.06 -0.35 -0.33 -0.01 0.38 -0.27 0.08 12 6 0.04 -0.01 0.02 -0.02 0.00 0.06 0.00 0.00 0.00 13 1 0.03 0.08 -0.05 -0.04 -0.03 -0.08 -0.01 -0.05 -0.01 14 1 -0.10 -0.10 -0.01 0.03 -0.09 -0.07 -0.05 -0.04 -0.01 15 1 -0.08 0.05 -0.02 0.11 0.17 0.01 -0.04 -0.02 0.00 16 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.02 17 1 -0.02 0.05 -0.04 0.02 -0.05 0.03 -0.04 -0.01 0.02 18 1 0.00 -0.03 0.00 0.01 0.05 0.00 -0.03 0.10 -0.01 19 1 -0.01 0.00 -0.04 0.02 0.00 0.05 0.00 0.08 0.04 20 8 0.00 0.02 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.01 21 1 -0.05 -0.06 0.20 0.06 0.10 -0.31 0.01 0.02 -0.06 22 6 0.01 -0.03 0.05 -0.01 0.01 -0.04 -0.01 0.02 -0.04 23 1 -0.14 0.03 0.03 0.08 0.00 -0.03 0.10 -0.02 -0.03 24 1 0.15 0.02 -0.10 -0.08 0.00 0.08 -0.10 0.00 0.09 25 1 -0.02 0.04 -0.08 -0.04 -0.03 0.07 0.00 -0.03 0.08 26 1 0.34 0.14 0.00 -0.31 -0.18 -0.01 -0.39 -0.21 -0.03 27 1 -0.21 -0.08 0.04 0.04 -0.01 -0.04 0.28 0.20 0.05 40 41 42 A A A Frequencies -- 1368.6308 1381.5387 1398.1985 Red. masses -- 1.2704 1.3764 1.5262 Frc consts -- 1.4020 1.5478 1.7580 IR Inten -- 23.0177 2.1239 5.3713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.06 0.04 0.00 -0.06 -0.06 0.00 2 6 0.00 -0.11 0.00 0.01 0.07 0.05 0.02 0.07 -0.02 3 6 -0.01 -0.06 0.01 -0.07 -0.10 0.01 0.07 -0.07 0.00 4 6 -0.02 0.02 0.01 -0.01 0.03 0.01 -0.11 0.09 0.01 5 6 0.02 0.02 0.01 0.01 0.00 0.01 0.00 -0.03 0.03 6 1 -0.02 -0.02 -0.01 0.01 -0.01 0.00 0.14 -0.01 -0.05 7 1 -0.06 0.00 0.03 -0.04 0.02 0.01 0.04 0.11 -0.04 8 1 0.06 -0.02 -0.05 -0.02 0.02 -0.01 -0.03 -0.01 -0.08 9 1 0.23 -0.24 0.06 0.15 -0.11 0.02 0.43 -0.28 0.04 10 1 -0.23 0.16 0.00 -0.06 0.06 -0.06 0.37 -0.25 -0.06 11 1 -0.07 0.43 -0.10 0.43 0.50 -0.09 -0.30 0.28 -0.09 12 6 0.02 0.01 -0.02 0.01 -0.01 -0.04 -0.02 0.03 -0.01 13 1 0.02 0.00 0.02 0.04 0.13 0.11 -0.02 -0.08 0.03 14 1 -0.01 0.03 0.01 0.02 0.13 0.10 0.03 0.00 -0.06 15 1 -0.05 -0.07 0.00 0.00 -0.01 -0.04 0.06 -0.09 0.04 16 6 0.00 0.02 0.01 -0.02 0.00 -0.02 -0.01 -0.02 0.01 17 1 -0.05 0.06 -0.04 0.07 -0.09 0.07 0.04 -0.01 -0.05 18 1 -0.08 -0.01 0.00 0.09 -0.02 0.00 0.04 0.06 0.02 19 1 -0.03 0.05 -0.10 0.02 -0.06 0.11 -0.01 0.05 0.00 20 8 0.02 0.04 -0.02 -0.01 -0.02 0.00 -0.01 -0.02 0.01 21 1 -0.10 -0.12 0.41 0.04 0.07 -0.23 0.05 0.07 -0.22 22 6 -0.03 0.02 -0.02 0.02 -0.02 -0.02 0.01 0.01 0.02 23 1 0.12 -0.01 -0.01 -0.08 0.03 -0.02 -0.01 -0.05 0.02 24 1 -0.07 0.02 0.05 -0.03 -0.01 0.08 0.02 -0.03 -0.08 25 1 0.07 -0.03 0.02 -0.16 0.00 0.08 0.07 0.02 -0.05 26 1 -0.20 -0.14 -0.01 -0.25 -0.19 -0.02 0.29 0.23 0.02 27 1 0.41 0.28 0.03 -0.33 -0.24 -0.04 0.07 0.03 -0.01 43 44 45 A A A Frequencies -- 1411.6227 1434.4059 1437.3250 Red. masses -- 1.5301 1.2597 1.2878 Frc consts -- 1.7965 1.5270 1.5675 IR Inten -- 6.2080 6.6980 5.0895 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.09 0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 2 6 -0.08 -0.07 -0.05 0.02 -0.02 0.00 0.01 -0.04 -0.01 3 6 0.07 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 4 6 -0.05 0.03 0.01 0.01 -0.01 0.00 -0.03 0.01 0.01 5 6 -0.02 -0.02 0.01 -0.03 0.01 0.01 0.06 -0.02 -0.02 6 1 0.10 0.02 -0.04 0.10 0.01 -0.10 -0.20 -0.03 0.18 7 1 0.09 0.04 -0.03 0.13 -0.03 0.00 -0.25 0.05 0.01 8 1 0.01 -0.04 -0.03 0.11 -0.10 -0.05 -0.20 0.18 0.08 9 1 0.14 -0.01 -0.01 -0.04 -0.02 0.01 0.08 -0.02 0.00 10 1 0.27 -0.20 -0.05 -0.06 0.04 0.04 0.11 -0.09 0.00 11 1 -0.32 -0.04 -0.01 -0.03 -0.01 0.00 -0.08 -0.06 0.01 12 6 0.00 0.03 0.01 0.02 0.03 0.01 -0.04 -0.07 0.00 13 1 -0.03 -0.15 -0.05 -0.01 -0.14 -0.05 0.01 0.32 0.06 14 1 -0.03 -0.10 -0.11 -0.10 -0.10 -0.07 0.23 0.17 0.10 15 1 -0.02 -0.12 0.05 -0.09 -0.12 0.04 0.20 0.24 -0.07 16 6 0.02 0.04 0.01 -0.04 0.06 -0.02 -0.04 0.08 -0.03 17 1 0.01 0.00 0.07 0.19 -0.13 0.13 0.21 -0.16 0.19 18 1 -0.08 -0.18 -0.02 0.18 -0.21 -0.02 0.22 -0.31 -0.03 19 1 0.01 -0.15 -0.07 0.01 -0.23 0.13 0.03 -0.32 0.18 20 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.07 -0.10 0.32 0.00 0.00 0.00 -0.03 -0.02 0.08 22 6 0.01 -0.04 -0.01 0.10 0.03 -0.03 -0.01 0.00 0.01 23 1 -0.06 0.12 -0.01 -0.42 -0.15 -0.06 0.06 0.02 0.01 24 1 0.04 0.03 0.07 -0.32 -0.22 0.16 0.01 0.00 -0.04 25 1 -0.14 0.01 0.01 -0.36 0.09 0.23 0.02 0.02 -0.06 26 1 -0.25 -0.16 -0.02 0.09 0.05 0.01 0.03 0.00 0.00 27 1 -0.47 -0.29 0.00 0.16 0.12 0.01 0.08 0.06 0.00 46 47 48 A A A Frequencies -- 1439.4148 1447.3057 1507.6989 Red. masses -- 1.2279 1.2185 1.0706 Frc consts -- 1.4990 1.5038 1.4339 IR Inten -- 5.0100 2.2369 0.6884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.04 2 6 -0.01 -0.01 -0.02 0.00 0.02 0.02 0.01 0.01 0.00 3 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.07 -0.03 -0.03 0.07 -0.02 -0.04 0.00 -0.01 0.00 6 1 -0.24 -0.01 0.24 -0.22 0.03 0.27 -0.02 0.01 0.03 7 1 -0.33 0.07 0.01 -0.35 0.08 0.01 0.01 0.06 -0.03 8 1 -0.23 0.22 0.12 -0.19 0.19 0.15 -0.02 0.00 -0.05 9 1 0.04 -0.01 0.00 -0.03 -0.03 0.02 -0.02 -0.04 0.01 10 1 0.05 -0.04 0.00 -0.04 0.03 0.04 0.03 -0.01 0.04 11 1 -0.04 -0.03 0.00 0.06 0.01 -0.01 0.00 -0.02 0.00 12 6 -0.01 -0.02 0.00 0.04 0.09 0.02 0.00 0.00 -0.01 13 1 0.00 0.07 0.00 -0.02 -0.38 -0.12 0.01 -0.02 0.08 14 1 0.07 0.03 0.01 -0.23 -0.27 -0.21 -0.05 0.00 0.03 15 1 0.05 0.04 -0.01 -0.22 -0.35 0.11 0.06 0.04 -0.01 16 6 0.04 -0.05 0.04 -0.01 0.02 -0.02 0.02 0.00 -0.01 17 1 -0.13 0.15 -0.19 0.04 -0.07 0.11 -0.12 -0.07 0.25 18 1 -0.21 0.25 0.03 0.10 -0.11 -0.01 -0.21 -0.20 -0.05 19 1 -0.03 0.21 -0.21 0.02 -0.07 0.12 -0.01 0.16 -0.10 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 0.06 0.03 0.02 -0.09 0.00 0.01 -0.02 22 6 0.07 0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 -0.01 23 1 -0.35 -0.08 -0.05 0.12 0.02 0.02 -0.13 0.07 -0.02 24 1 -0.21 -0.13 0.16 0.08 0.05 -0.06 0.02 0.09 0.16 25 1 -0.27 0.04 0.20 0.10 -0.02 -0.07 0.10 -0.06 0.05 26 1 -0.02 0.05 0.00 0.00 -0.02 0.00 0.36 -0.48 0.01 27 1 -0.06 -0.02 0.04 0.01 -0.01 -0.02 0.13 -0.08 -0.56 49 50 51 A A A Frequencies -- 1513.1996 1522.0161 1523.8215 Red. masses -- 1.0628 1.0486 1.0654 Frc consts -- 1.4338 1.4312 1.4576 IR Inten -- 0.7855 6.7611 0.5433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.03 0.02 2 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.02 0.00 3 6 -0.01 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.01 4 6 0.03 0.02 -0.05 0.01 0.00 -0.02 0.00 0.01 -0.01 5 6 0.00 0.00 0.02 -0.01 -0.03 0.01 0.00 -0.01 0.00 6 1 -0.13 -0.07 0.03 0.02 0.18 0.24 0.00 0.02 0.03 7 1 0.15 0.13 -0.07 -0.02 0.35 -0.14 0.01 0.06 -0.03 8 1 -0.07 0.03 -0.25 0.08 -0.10 -0.18 0.01 -0.01 -0.04 9 1 -0.29 -0.42 0.18 -0.10 -0.20 0.07 -0.05 -0.07 0.03 10 1 0.03 0.07 0.52 0.00 0.03 0.24 0.03 -0.01 0.09 11 1 0.02 -0.02 0.00 -0.06 -0.01 -0.01 -0.03 0.01 0.00 12 6 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.02 13 1 0.02 0.16 0.13 0.00 -0.18 -0.01 -0.04 0.02 -0.26 14 1 0.08 -0.13 -0.22 -0.16 0.15 0.28 0.14 0.07 0.02 15 1 0.26 -0.18 0.10 -0.16 0.26 -0.12 -0.22 0.01 -0.03 16 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.03 0.00 17 1 0.11 -0.02 -0.05 -0.23 0.02 0.14 0.02 0.18 -0.40 18 1 -0.06 0.05 0.00 0.10 -0.14 -0.01 0.44 0.35 0.09 19 1 -0.02 -0.09 -0.11 0.04 0.19 0.20 0.05 -0.13 0.32 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.06 22 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 23 1 0.03 0.08 0.01 -0.07 -0.16 -0.01 -0.02 0.08 0.00 24 1 -0.02 -0.03 -0.01 0.11 0.10 0.01 -0.02 0.00 0.06 25 1 -0.02 0.04 -0.09 0.05 -0.10 0.20 0.01 0.01 -0.04 26 1 -0.03 0.02 0.00 -0.06 0.14 -0.01 0.14 -0.26 0.01 27 1 -0.04 -0.02 0.03 -0.08 0.00 0.15 0.03 -0.06 -0.28 52 53 54 A A A Frequencies -- 1526.9598 1534.7611 1537.0443 Red. masses -- 1.0453 1.0482 1.0669 Frc consts -- 1.4360 1.4548 1.4851 IR Inten -- 3.0016 7.8527 2.2525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.01 4 6 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.03 -0.04 5 6 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 -0.01 0.02 -0.04 6 1 0.12 0.22 0.20 0.26 0.36 0.25 0.30 0.14 -0.11 7 1 -0.11 0.23 -0.08 -0.22 0.24 -0.08 -0.28 -0.31 0.15 8 1 0.14 -0.13 0.00 0.27 -0.22 0.15 0.17 -0.08 0.52 9 1 0.00 -0.01 -0.01 0.07 0.09 -0.05 -0.10 -0.28 0.08 10 1 -0.02 0.01 0.02 -0.05 0.00 -0.10 0.07 0.01 0.31 11 1 0.02 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 12 6 0.02 -0.01 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.01 13 1 -0.01 -0.12 -0.05 0.04 0.13 0.31 -0.03 0.06 -0.21 14 1 -0.09 0.10 0.18 -0.04 -0.15 -0.18 0.15 0.07 0.01 15 1 -0.15 0.16 -0.08 0.37 -0.14 0.10 -0.15 0.02 -0.02 16 6 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.20 -0.06 -0.03 0.06 0.04 -0.13 0.04 -0.04 0.05 18 1 -0.19 0.04 -0.01 0.10 0.11 0.03 -0.10 -0.04 -0.01 19 1 -0.04 -0.13 -0.24 0.01 -0.09 0.04 -0.02 -0.02 -0.10 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 -0.04 -0.01 -0.01 0.04 0.01 0.01 -0.03 22 6 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.01 23 1 0.16 0.31 0.03 -0.02 -0.13 -0.01 -0.06 0.00 -0.01 24 1 -0.24 -0.25 -0.06 0.08 0.06 -0.02 0.06 0.09 0.07 25 1 -0.16 0.22 -0.42 0.03 -0.06 0.14 0.08 -0.06 0.07 26 1 -0.01 -0.03 0.01 0.02 -0.05 0.00 0.00 0.02 0.00 27 1 0.05 0.01 -0.04 0.01 0.00 -0.04 -0.03 -0.01 0.02 55 56 57 A A A Frequencies -- 1539.1398 1542.6332 1551.7443 Red. masses -- 1.0495 1.0596 1.0477 Frc consts -- 1.4648 1.4857 1.4863 IR Inten -- 6.7409 4.5187 6.6831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.01 2 6 0.00 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 -0.01 3 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 4 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 5 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 6 1 0.05 -0.03 -0.10 -0.02 0.05 0.09 0.06 0.10 0.09 7 1 -0.07 -0.19 0.08 0.04 0.15 -0.07 -0.01 0.13 -0.05 8 1 0.00 0.03 0.18 0.02 -0.04 -0.13 0.08 -0.08 -0.05 9 1 -0.01 -0.07 0.02 0.04 0.10 -0.04 0.02 0.05 -0.02 10 1 0.01 0.00 0.05 -0.04 0.01 -0.10 -0.03 0.01 -0.05 11 1 -0.04 -0.02 -0.01 0.03 0.02 0.00 0.03 0.03 0.01 12 6 0.00 0.01 -0.03 0.00 0.00 0.01 -0.02 0.00 0.03 13 1 0.05 -0.09 0.34 -0.02 0.09 -0.16 -0.04 0.29 -0.31 14 1 -0.23 -0.06 0.05 0.15 0.00 -0.08 0.40 -0.03 -0.25 15 1 0.25 0.06 0.00 -0.08 -0.08 0.02 -0.07 -0.22 0.08 16 6 0.00 -0.02 -0.02 0.00 0.01 0.00 0.02 -0.01 -0.02 17 1 -0.28 0.09 0.04 0.09 -0.04 0.00 -0.34 0.02 0.23 18 1 0.23 -0.04 0.01 -0.04 0.00 0.00 0.02 -0.19 -0.03 19 1 0.05 0.22 0.32 -0.01 -0.08 -0.07 0.03 0.33 0.18 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 0.05 0.01 0.01 -0.03 0.01 0.00 -0.01 22 6 0.02 -0.03 0.00 0.00 -0.03 -0.03 0.01 0.00 0.01 23 1 -0.06 0.39 0.00 -0.31 0.42 -0.04 0.09 0.03 0.01 24 1 -0.18 -0.07 0.21 0.02 0.27 0.53 -0.12 -0.16 -0.11 25 1 0.00 0.10 -0.29 0.34 -0.14 -0.04 -0.14 0.11 -0.13 26 1 -0.02 0.07 0.00 -0.03 0.16 -0.01 -0.02 0.02 0.01 27 1 0.01 0.01 0.05 0.03 0.06 0.15 0.01 0.01 0.02 58 59 60 A A A Frequencies -- 3008.8693 3036.8817 3043.5869 Red. masses -- 1.0821 1.0469 1.0370 Frc consts -- 5.7719 5.6885 5.6600 IR Inten -- 9.7259 20.7768 29.2508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 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 -0.02 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.03 6 1 0.01 -0.01 0.01 -0.03 0.04 -0.03 -0.24 0.37 -0.29 7 1 -0.01 -0.01 -0.04 0.02 0.03 0.08 0.12 0.24 0.60 8 1 0.02 0.02 0.00 -0.05 -0.06 0.00 -0.31 -0.41 0.03 9 1 -0.02 -0.04 -0.11 -0.03 -0.06 -0.17 -0.01 -0.02 -0.05 10 1 -0.01 0.00 0.00 0.04 0.05 0.00 0.00 0.00 0.00 11 1 -0.05 0.20 0.95 -0.01 0.02 0.09 0.00 0.00 0.02 12 6 0.00 0.00 0.01 -0.01 -0.04 -0.04 0.00 0.01 0.01 13 1 0.00 0.00 0.00 0.33 -0.03 -0.06 -0.01 0.00 0.00 14 1 -0.01 0.01 -0.01 -0.13 0.24 -0.23 0.01 -0.03 0.03 15 1 0.02 -0.04 -0.14 -0.11 0.25 0.77 0.02 -0.04 -0.12 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.01 -0.03 -0.07 -0.04 0.02 0.03 0.02 18 1 0.01 0.00 -0.04 0.00 0.00 0.05 0.01 0.00 -0.04 19 1 -0.02 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 25 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 26 1 0.01 0.01 -0.11 0.00 0.01 -0.09 0.00 0.00 0.02 27 1 0.01 -0.02 0.01 0.02 -0.03 0.01 -0.01 0.02 -0.01 61 62 63 A A A Frequencies -- 3046.2977 3053.3521 3054.2996 Red. masses -- 1.0611 1.0415 1.0682 Frc consts -- 5.8015 5.7207 5.8712 IR Inten -- 25.6669 25.6538 28.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 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 0.00 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.01 -0.02 0.01 -0.01 0.02 -0.02 -0.06 0.11 -0.08 7 1 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.03 -0.06 8 1 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.06 0.01 9 1 -0.01 -0.02 -0.06 0.01 0.01 0.04 0.16 0.29 0.83 10 1 -0.02 -0.03 0.00 -0.02 -0.04 0.00 -0.18 -0.26 0.01 11 1 -0.01 0.02 0.09 0.00 0.01 0.07 -0.01 0.02 0.12 12 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 13 1 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.08 -0.01 -0.01 14 1 -0.01 0.03 -0.02 -0.01 0.02 -0.02 -0.03 0.07 -0.06 15 1 -0.01 0.03 0.10 0.01 -0.02 -0.05 -0.02 0.04 0.12 16 6 0.00 -0.02 0.01 -0.01 0.04 -0.02 0.00 0.00 0.00 17 1 0.08 0.17 0.10 -0.19 -0.41 -0.23 0.01 0.01 0.01 18 1 0.04 0.03 -0.30 -0.07 -0.05 0.56 0.01 0.00 -0.04 19 1 -0.15 -0.01 0.03 0.35 0.03 -0.07 -0.02 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.01 0.02 0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 -0.01 0.00 0.15 0.00 0.00 -0.03 24 1 -0.02 0.02 -0.01 -0.15 0.19 -0.09 0.03 -0.03 0.02 25 1 -0.03 -0.10 -0.04 -0.09 -0.26 -0.10 0.01 0.03 0.01 26 1 -0.03 -0.05 0.81 -0.01 -0.02 0.30 0.00 0.00 -0.02 27 1 -0.19 0.29 -0.12 -0.07 0.11 -0.04 -0.03 0.05 -0.02 64 65 66 A A A Frequencies -- 3058.9300 3088.2021 3098.4803 Red. masses -- 1.0393 1.0982 1.0953 Frc consts -- 5.7299 6.1710 6.1953 IR Inten -- 23.5574 8.5266 12.1018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 -0.05 0.04 -0.02 0.03 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 0.01 0.02 0.03 0.00 5 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.03 -0.05 -0.02 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.02 -0.03 7 1 0.00 -0.01 -0.02 0.03 0.06 0.16 0.06 0.13 0.35 8 1 0.00 0.00 0.00 0.16 0.20 -0.02 0.31 0.40 -0.05 9 1 0.01 0.01 0.04 -0.03 -0.05 -0.16 -0.01 -0.01 -0.05 10 1 0.00 0.00 0.00 -0.27 -0.39 0.04 -0.26 -0.37 0.04 11 1 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 0.00 0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 13 1 0.01 0.00 0.00 -0.05 0.00 0.01 -0.17 0.01 0.02 14 1 0.00 -0.01 0.00 0.02 -0.03 0.02 0.03 -0.04 0.03 15 1 -0.01 0.01 0.04 0.00 0.01 0.04 -0.01 0.03 0.10 16 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.08 0.17 0.10 0.01 0.02 0.01 -0.01 -0.02 -0.01 18 1 0.03 0.02 -0.25 0.00 0.00 0.04 0.01 0.00 -0.05 19 1 -0.11 -0.01 0.02 -0.02 0.00 0.00 0.03 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.03 0.01 23 1 -0.02 0.00 0.41 0.00 0.01 0.08 0.00 -0.01 -0.05 24 1 -0.31 0.39 -0.19 0.12 -0.14 0.07 -0.14 0.17 -0.08 25 1 -0.19 -0.53 -0.21 -0.05 -0.13 -0.06 0.07 0.17 0.07 26 1 0.01 0.01 -0.21 0.02 0.01 -0.33 -0.01 0.00 0.18 27 1 0.06 -0.09 0.03 -0.36 0.54 -0.18 0.24 -0.36 0.12 67 68 69 A A A Frequencies -- 3107.2584 3109.4094 3113.0391 Red. masses -- 1.0966 1.0949 1.1014 Frc consts -- 6.2383 6.2373 6.2888 IR Inten -- 19.2560 52.9737 31.9246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.02 0.02 0.01 0.01 0.01 0.00 5 6 0.03 -0.03 0.06 0.02 -0.02 0.04 0.00 0.02 0.00 6 1 -0.30 0.46 -0.34 -0.20 0.31 -0.23 0.05 -0.08 0.06 7 1 -0.07 -0.17 -0.39 -0.05 -0.13 -0.30 0.00 0.00 -0.02 8 1 0.05 0.05 0.01 0.06 0.07 0.00 -0.08 -0.10 0.01 9 1 -0.02 -0.03 -0.10 -0.03 -0.06 -0.19 0.00 -0.01 -0.02 10 1 0.02 0.02 0.00 -0.16 -0.23 0.03 -0.07 -0.10 0.01 11 1 0.00 0.01 0.03 0.00 -0.02 -0.10 0.00 0.01 0.02 12 6 0.03 0.01 -0.04 -0.04 -0.01 0.05 -0.01 0.01 -0.01 13 1 -0.42 0.04 0.06 0.52 -0.04 -0.07 0.13 -0.01 -0.02 14 1 0.13 -0.23 0.19 -0.14 0.25 -0.21 0.05 -0.10 0.09 15 1 -0.03 0.09 0.27 0.04 -0.11 -0.33 -0.01 0.02 0.04 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.07 17 1 0.02 0.04 0.02 0.00 0.00 0.00 0.27 0.58 0.31 18 1 -0.01 -0.01 0.06 0.00 0.00 -0.04 -0.08 -0.06 0.55 19 1 0.02 0.00 -0.01 -0.01 0.00 0.00 0.06 -0.01 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 24 1 0.00 -0.01 0.00 -0.07 0.09 -0.04 -0.12 0.15 -0.08 25 1 0.00 0.00 0.00 0.04 0.10 0.04 0.06 0.15 0.06 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 27 1 -0.01 0.01 0.00 0.03 -0.04 0.02 -0.01 0.02 -0.01 70 71 72 A A A Frequencies -- 3115.1657 3121.3898 3132.1812 Red. masses -- 1.1005 1.0967 1.1012 Frc consts -- 6.2924 6.2957 6.3652 IR Inten -- 10.8394 112.3548 36.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 -0.02 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 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 0.00 -0.01 0.00 5 6 -0.01 -0.03 0.00 -0.02 -0.05 0.00 -0.01 -0.01 0.00 6 1 -0.08 0.11 -0.09 -0.11 0.14 -0.12 -0.02 0.03 -0.02 7 1 0.02 0.04 0.11 0.03 0.07 0.20 0.01 0.02 0.06 8 1 0.20 0.25 -0.03 0.30 0.38 -0.04 0.09 0.11 -0.01 9 1 0.01 0.02 0.06 0.03 0.05 0.18 0.01 0.01 0.04 10 1 0.09 0.12 -0.01 0.33 0.47 -0.05 0.05 0.07 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 12 6 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.07 0.04 -0.03 13 1 0.10 -0.01 -0.01 0.02 0.00 0.00 0.58 -0.04 -0.10 14 1 -0.05 0.09 -0.07 -0.07 0.12 -0.11 0.26 -0.51 0.45 15 1 0.01 -0.02 -0.06 0.01 -0.02 -0.06 -0.02 0.03 0.05 16 6 0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.01 0.01 0.02 17 1 0.09 0.18 0.09 0.03 0.08 0.04 -0.04 -0.09 -0.04 18 1 -0.03 -0.03 0.26 -0.01 0.00 0.04 0.02 0.01 -0.14 19 1 -0.11 -0.01 0.02 0.02 0.00 -0.01 0.18 0.01 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.07 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 23 1 0.00 0.02 -0.12 -0.01 -0.01 0.12 0.00 0.00 -0.03 24 1 0.32 -0.37 0.19 -0.15 0.17 -0.09 0.02 -0.02 0.01 25 1 -0.18 -0.47 -0.19 0.09 0.23 0.09 -0.01 -0.03 -0.01 26 1 -0.01 0.00 0.08 0.01 0.00 -0.07 0.00 0.00 -0.01 27 1 0.14 -0.21 0.07 -0.17 0.25 -0.09 0.00 0.01 0.00 73 74 75 A A A Frequencies -- 3141.1040 3145.9564 3735.3979 Red. masses -- 1.0993 1.1011 1.0659 Frc consts -- 6.3907 6.4207 8.7628 IR Inten -- 25.5890 23.9209 4.9244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 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 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.12 -0.10 -0.01 0.03 -0.02 0.00 0.00 0.00 15 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 -0.02 0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 17 1 0.07 0.19 0.11 0.03 0.09 0.05 0.00 0.00 0.00 18 1 0.02 0.02 -0.27 0.01 0.01 -0.10 0.00 0.00 0.00 19 1 0.79 0.04 -0.16 0.36 0.02 -0.07 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.36 0.84 0.40 22 6 0.00 0.01 0.04 -0.02 0.01 -0.08 0.00 0.00 0.00 23 1 0.02 0.00 -0.38 -0.05 0.00 0.79 0.00 0.00 0.00 24 1 -0.02 0.03 -0.01 0.23 -0.28 0.12 0.00 0.00 0.00 25 1 -0.05 -0.15 -0.05 0.06 0.16 0.05 0.00 0.00 0.00 26 1 0.00 0.00 -0.06 -0.01 -0.01 0.11 0.00 0.00 0.00 27 1 -0.02 0.03 -0.01 0.07 -0.09 0.03 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 130.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 806.184435 1731.754633 2089.889506 X 0.999977 0.000740 0.006707 Y -0.000747 0.999999 0.001017 Z -0.006707 -0.001022 0.999977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10744 0.05002 0.04144 Rotational constants (GHZ): 2.23862 1.04215 0.86356 Zero-point vibrational energy 658611.8 (Joules/Mol) 157.41200 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.76 93.08 119.44 273.86 295.41 (Kelvin) 323.38 339.49 377.06 401.57 429.17 478.55 491.42 518.34 548.92 561.47 670.56 699.47 880.10 1058.26 1114.68 1136.28 1196.49 1309.30 1341.45 1415.99 1430.21 1449.62 1469.24 1488.11 1548.75 1561.78 1591.49 1676.91 1707.04 1743.87 1764.95 1866.33 1885.89 1931.89 1969.15 1987.72 2011.69 2031.01 2063.79 2067.99 2070.99 2082.35 2169.24 2177.15 2189.84 2192.44 2196.95 2208.18 2211.46 2214.48 2219.50 2232.61 4329.09 4369.39 4379.04 4382.94 4393.09 4394.45 4401.11 4443.23 4458.02 4470.65 4473.74 4478.96 4482.02 4490.98 4506.50 4519.34 4526.32 5374.40 Zero-point correction= 0.250852 (Hartree/Particle) Thermal correction to Energy= 0.262877 Thermal correction to Enthalpy= 0.263821 Thermal correction to Gibbs Free Energy= 0.213684 Sum of electronic and zero-point Energies= -390.664949 Sum of electronic and thermal Energies= -390.652924 Sum of electronic and thermal Enthalpies= -390.651980 Sum of electronic and thermal Free Energies= -390.702117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.958 44.763 105.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.503 Rotational 0.889 2.981 29.458 Vibrational 163.180 38.801 35.561 Vibration 1 0.595 1.979 4.995 Vibration 2 0.597 1.971 4.309 Vibration 3 0.600 1.961 3.818 Vibration 4 0.634 1.853 2.225 Vibration 5 0.640 1.832 2.085 Vibration 6 0.649 1.803 1.920 Vibration 7 0.655 1.786 1.833 Vibration 8 0.669 1.742 1.648 Vibration 9 0.679 1.712 1.539 Vibration 10 0.691 1.677 1.426 Vibration 11 0.715 1.610 1.247 Vibration 12 0.721 1.592 1.205 Vibration 13 0.735 1.554 1.121 Vibration 14 0.751 1.510 1.033 Vibration 15 0.758 1.491 0.999 Vibration 16 0.823 1.325 0.749 Vibration 17 0.842 1.281 0.694 Vibration 18 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.515574D-98 -98.287709 -226.315813 Total V=0 0.124724D+18 17.095951 39.364883 Vib (Bot) 0.144502-111 -111.840128 -257.521411 Vib (Bot) 1 0.452447D+01 0.655568 1.509501 Vib (Bot) 2 0.319005D+01 0.503798 1.160037 Vib (Bot) 3 0.247956D+01 0.394375 0.908082 Vib (Bot) 4 0.105136D+01 0.021749 0.050080 Vib (Bot) 5 0.969157D+00 -0.013606 -0.031329 Vib (Bot) 6 0.878300D+00 -0.056357 -0.129767 Vib (Bot) 7 0.832516D+00 -0.079607 -0.183303 Vib (Bot) 8 0.740381D+00 -0.130545 -0.300590 Vib (Bot) 9 0.689172D+00 -0.161673 -0.372265 Vib (Bot) 10 0.638175D+00 -0.195060 -0.449143 Vib (Bot) 11 0.560857D+00 -0.251148 -0.578289 Vib (Bot) 12 0.543114D+00 -0.265109 -0.610435 Vib (Bot) 13 0.508677D+00 -0.293558 -0.675942 Vib (Bot) 14 0.473406D+00 -0.324766 -0.747802 Vib (Bot) 15 0.459974D+00 -0.337266 -0.776585 Vib (Bot) 16 0.363114D+00 -0.439957 -1.013039 Vib (Bot) 17 0.342195D+00 -0.465727 -1.072376 Vib (Bot) 18 0.241162D+00 -0.617692 -1.422287 Vib (V=0) 0.349569D+04 3.543533 8.159286 Vib (V=0) 1 0.505202D+01 0.703465 1.619787 Vib (V=0) 2 0.372900D+01 0.571592 1.316140 Vib (V=0) 3 0.302947D+01 0.481367 1.108388 Vib (V=0) 4 0.166419D+01 0.221204 0.509341 Vib (V=0) 5 0.159053D+01 0.201543 0.464070 Vib (V=0) 6 0.151065D+01 0.179164 0.412539 Vib (V=0) 7 0.147112D+01 0.167649 0.386027 Vib (V=0) 8 0.139340D+01 0.144076 0.331747 Vib (V=0) 9 0.135144D+01 0.130798 0.301174 Vib (V=0) 10 0.131072D+01 0.117510 0.270577 Vib (V=0) 11 0.125137D+01 0.097387 0.224241 Vib (V=0) 12 0.123822D+01 0.092799 0.213677 Vib (V=0) 13 0.121327D+01 0.083957 0.193318 Vib (V=0) 14 0.118856D+01 0.075021 0.172742 Vib (V=0) 15 0.117939D+01 0.071659 0.165001 Vib (V=0) 16 0.111794D+01 0.048419 0.111489 Vib (V=0) 17 0.110589D+01 0.043710 0.100646 Vib (V=0) 18 0.105512D+01 0.023302 0.053655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583513D+08 7.766050 17.881991 Rotational 0.611461D+06 5.786368 13.323606 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006032 -0.000002787 0.000026617 2 6 0.000061326 0.000093113 -0.000025840 3 6 -0.000023728 -0.000026371 -0.000006825 4 6 -0.000007660 0.000014493 0.000011503 5 6 -0.000005730 -0.000007396 -0.000000183 6 1 -0.000001240 -0.000005269 0.000001853 7 1 -0.000001108 -0.000004621 0.000001493 8 1 0.000002227 -0.000006956 0.000000374 9 1 -0.000003068 -0.000004248 -0.000002514 10 1 0.000001898 -0.000005422 -0.000000947 11 1 0.000008080 0.000002164 0.000001093 12 6 -0.000002484 -0.000007399 0.000000341 13 1 0.000001135 0.000001393 0.000003816 14 1 0.000007448 -0.000000071 0.000001027 15 1 0.000000077 -0.000000706 -0.000001673 16 6 0.000007919 -0.000025741 -0.000002146 17 1 -0.000005456 0.000005780 -0.000000364 18 1 0.000002757 0.000002195 -0.000001832 19 1 -0.000001592 0.000007916 0.000002043 20 8 -0.000039969 -0.000053462 0.000030452 21 1 0.000003166 0.000008121 -0.000022638 22 6 -0.000000865 0.000003164 -0.000000989 23 1 -0.000000420 0.000004478 -0.000002528 24 1 0.000003086 0.000005292 -0.000003354 25 1 0.000000325 0.000004383 -0.000002657 26 1 0.000001584 -0.000001442 -0.000000858 27 1 -0.000001677 -0.000000602 -0.000005262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093113 RMS 0.000016863 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060046 RMS 0.000006497 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 --- 0.00058 0.00108 0.00238 0.00263 0.00308 Eigenvalues --- 0.00330 0.00359 0.00592 0.03665 0.03728 Eigenvalues --- 0.03798 0.04019 0.04035 0.04424 0.04536 Eigenvalues --- 0.04583 0.04688 0.04730 0.04758 0.04813 Eigenvalues --- 0.04823 0.04872 0.04902 0.05121 0.07080 Eigenvalues --- 0.07327 0.07671 0.07883 0.10704 0.11251 Eigenvalues --- 0.12315 0.12459 0.12547 0.12591 0.13177 Eigenvalues --- 0.13458 0.14254 0.14646 0.14927 0.15362 Eigenvalues --- 0.16092 0.16229 0.16479 0.17593 0.18975 Eigenvalues --- 0.19594 0.21816 0.21932 0.23372 0.26590 Eigenvalues --- 0.28186 0.28327 0.28774 0.29494 0.30992 Eigenvalues --- 0.31507 0.32440 0.33008 0.33127 0.33248 Eigenvalues --- 0.33485 0.33689 0.33728 0.33767 0.33956 Eigenvalues --- 0.34174 0.34213 0.34519 0.34765 0.35000 Eigenvalues --- 0.35039 0.35166 0.35665 0.36060 0.50259 Angle between quadratic step and forces= 75.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038561 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92260 -0.00002 0.00000 -0.00010 -0.00010 2.92250 R2 2.89767 0.00000 0.00000 0.00002 0.00002 2.89769 R3 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R4 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R5 2.96573 -0.00001 0.00000 -0.00010 -0.00010 2.96562 R6 2.90869 -0.00001 0.00000 -0.00009 -0.00009 2.90860 R7 2.72019 0.00006 0.00000 0.00031 0.00031 2.72049 R8 2.92533 -0.00001 0.00000 -0.00004 -0.00004 2.92529 R9 2.08082 0.00001 0.00000 0.00003 0.00003 2.08085 R10 2.91193 0.00000 0.00000 0.00002 0.00002 2.91195 R11 2.89895 0.00000 0.00000 0.00001 0.00001 2.89896 R12 2.07404 0.00000 0.00000 0.00000 0.00000 2.07404 R13 2.06800 0.00000 0.00000 0.00001 0.00001 2.06800 R14 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 R15 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 R16 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124 R17 2.06843 0.00000 0.00000 0.00000 0.00000 2.06844 R18 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R19 2.07740 0.00000 0.00000 -0.00001 -0.00001 2.07739 R20 2.07008 0.00000 0.00000 0.00000 0.00000 2.07009 R21 2.07256 0.00000 0.00000 0.00001 0.00001 2.07257 R22 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R23 1.83341 -0.00002 0.00000 -0.00004 -0.00004 1.83337 R24 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R25 2.07001 0.00000 0.00000 0.00000 0.00000 2.07001 R26 2.07130 0.00000 0.00000 0.00000 0.00000 2.07131 A1 2.01571 0.00001 0.00000 0.00005 0.00005 2.01577 A2 1.88069 0.00000 0.00000 0.00005 0.00005 1.88073 A3 1.89963 0.00000 0.00000 -0.00002 -0.00002 1.89961 A4 1.91921 0.00000 0.00000 -0.00003 -0.00003 1.91918 A5 1.88627 0.00000 0.00000 -0.00005 -0.00005 1.88622 A6 1.85591 0.00000 0.00000 -0.00001 -0.00001 1.85590 A7 1.92352 0.00000 0.00000 0.00011 0.00011 1.92363 A8 1.91831 0.00000 0.00000 0.00008 0.00008 1.91839 A9 1.84450 0.00000 0.00000 -0.00013 -0.00013 1.84437 A10 1.94769 0.00001 0.00000 0.00011 0.00011 1.94781 A11 1.92209 0.00000 0.00000 -0.00008 -0.00008 1.92202 A12 1.90489 0.00000 0.00000 -0.00012 -0.00012 1.90477 A13 1.96117 0.00001 0.00000 0.00008 0.00008 1.96125 A14 1.85352 0.00000 0.00000 0.00002 0.00002 1.85354 A15 1.97208 0.00000 0.00000 0.00001 0.00001 1.97209 A16 1.88566 0.00000 0.00000 -0.00004 -0.00004 1.88562 A17 1.91275 -0.00001 0.00000 -0.00001 -0.00001 1.91274 A18 1.87371 0.00000 0.00000 -0.00006 -0.00006 1.87364 A19 1.98741 0.00000 0.00000 0.00002 0.00002 1.98743 A20 1.89923 0.00000 0.00000 0.00004 0.00004 1.89927 A21 1.92619 0.00000 0.00000 0.00003 0.00003 1.92622 A22 1.91543 0.00000 0.00000 0.00002 0.00002 1.91546 A23 1.89142 0.00000 0.00000 -0.00009 -0.00009 1.89134 A24 1.83830 0.00000 0.00000 -0.00002 -0.00002 1.83828 A25 1.93449 0.00000 0.00000 0.00000 0.00000 1.93449 A26 1.93920 0.00000 0.00000 -0.00002 -0.00002 1.93918 A27 1.96160 0.00001 0.00000 0.00006 0.00006 1.96166 A28 1.87726 0.00000 0.00000 -0.00001 -0.00001 1.87726 A29 1.87171 0.00000 0.00000 -0.00003 -0.00003 1.87168 A30 1.87581 0.00000 0.00000 -0.00001 -0.00001 1.87580 A31 1.93339 0.00000 0.00000 0.00001 0.00001 1.93340 A32 1.96663 0.00000 0.00000 -0.00001 -0.00001 1.96662 A33 1.94395 0.00000 0.00000 0.00001 0.00001 1.94396 A34 1.87049 -0.00001 0.00000 -0.00007 -0.00007 1.87043 A35 1.86226 0.00000 0.00000 0.00002 0.00002 1.86227 A36 1.88235 0.00000 0.00000 0.00003 0.00003 1.88238 A37 1.94478 0.00001 0.00000 0.00007 0.00007 1.94485 A38 1.94529 0.00000 0.00000 0.00001 0.00001 1.94530 A39 1.92808 0.00001 0.00000 0.00002 0.00002 1.92810 A40 1.87819 0.00000 0.00000 -0.00001 -0.00001 1.87818 A41 1.87341 -0.00001 0.00000 -0.00006 -0.00006 1.87335 A42 1.89144 0.00000 0.00000 -0.00004 -0.00004 1.89140 A43 1.87667 -0.00001 0.00000 -0.00012 -0.00012 1.87654 A44 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A45 1.96276 0.00000 0.00000 0.00001 0.00001 1.96277 A46 1.92175 0.00000 0.00000 -0.00001 -0.00001 1.92173 A47 1.88543 0.00000 0.00000 0.00004 0.00004 1.88547 A48 1.88938 0.00000 0.00000 -0.00001 -0.00001 1.88937 A49 1.87126 0.00000 0.00000 -0.00003 -0.00003 1.87123 D1 3.01019 0.00000 0.00000 0.00047 0.00047 3.01065 D2 -1.11930 0.00001 0.00000 0.00074 0.00074 -1.11856 D3 0.93393 0.00000 0.00000 0.00057 0.00057 0.93450 D4 -1.12005 0.00000 0.00000 0.00050 0.00050 -1.11955 D5 1.03365 0.00001 0.00000 0.00078 0.00078 1.03443 D6 3.08687 0.00000 0.00000 0.00060 0.00060 3.08748 D7 0.88564 0.00000 0.00000 0.00050 0.00050 0.88614 D8 3.03934 0.00001 0.00000 0.00078 0.00078 3.04012 D9 -1.19062 0.00000 0.00000 0.00061 0.00061 -1.19001 D10 -0.96222 0.00000 0.00000 0.00035 0.00035 -0.96187 D11 1.14767 0.00000 0.00000 0.00041 0.00041 1.14808 D12 -3.04991 0.00000 0.00000 0.00038 0.00038 -3.04953 D13 -3.09472 0.00000 0.00000 0.00028 0.00028 -3.09445 D14 -0.98483 0.00000 0.00000 0.00033 0.00033 -0.98450 D15 1.10078 0.00000 0.00000 0.00030 0.00030 1.10108 D16 1.16948 0.00000 0.00000 0.00033 0.00033 1.16981 D17 -3.00381 0.00000 0.00000 0.00039 0.00039 -3.00342 D18 -0.91820 0.00000 0.00000 0.00035 0.00035 -0.91785 D19 -1.21316 0.00000 0.00000 0.00025 0.00025 -1.21291 D20 0.84496 0.00000 0.00000 0.00025 0.00025 0.84522 D21 2.89455 0.00000 0.00000 0.00020 0.00020 2.89474 D22 2.93354 0.00000 0.00000 -0.00002 -0.00002 2.93352 D23 -1.29153 0.00000 0.00000 -0.00001 -0.00001 -1.29154 D24 0.75806 0.00000 0.00000 -0.00007 -0.00007 0.75799 D25 0.81510 0.00000 0.00000 0.00012 0.00012 0.81522 D26 2.87322 0.00000 0.00000 0.00012 0.00012 2.87335 D27 -1.36038 0.00000 0.00000 0.00006 0.00006 -1.36031 D28 3.02840 -0.00001 0.00000 0.00001 0.00001 3.02841 D29 -1.15634 0.00000 0.00000 0.00005 0.00005 -1.15630 D30 0.94754 -0.00001 0.00000 0.00002 0.00002 0.94756 D31 -1.11531 0.00000 0.00000 0.00029 0.00029 -1.11502 D32 0.98313 0.00000 0.00000 0.00033 0.00033 0.98346 D33 3.08702 0.00000 0.00000 0.00030 0.00030 3.08732 D34 1.01308 0.00000 0.00000 0.00018 0.00018 1.01326 D35 3.11152 0.00000 0.00000 0.00022 0.00022 3.11174 D36 -1.06778 0.00000 0.00000 0.00020 0.00020 -1.06758 D37 -3.05679 0.00000 0.00000 0.00025 0.00025 -3.05654 D38 1.14919 0.00000 0.00000 0.00022 0.00022 1.14942 D39 -0.99457 0.00000 0.00000 0.00021 0.00021 -0.99436 D40 2.76938 0.00000 0.00000 0.00008 0.00008 2.76945 D41 -1.37125 0.00000 0.00000 0.00015 0.00015 -1.37110 D42 0.63779 0.00000 0.00000 0.00016 0.00016 0.63795 D43 0.73038 0.00000 0.00000 0.00003 0.00003 0.73040 D44 2.87294 0.00000 0.00000 0.00010 0.00010 2.87304 D45 -1.40121 0.00000 0.00000 0.00011 0.00011 -1.40110 D46 -1.30599 0.00000 0.00000 0.00013 0.00013 -1.30586 D47 0.83657 0.00000 0.00000 0.00021 0.00021 0.83678 D48 2.84561 0.00000 0.00000 0.00022 0.00022 2.84582 D49 3.04338 0.00000 0.00000 0.00008 0.00008 3.04346 D50 -1.14454 0.00000 0.00000 0.00000 0.00000 -1.14453 D51 0.97355 0.00000 0.00000 0.00005 0.00005 0.97360 D52 0.84176 0.00000 0.00000 -0.00002 -0.00002 0.84175 D53 2.93703 0.00000 0.00000 -0.00010 -0.00010 2.93694 D54 -1.22806 0.00000 0.00000 -0.00005 -0.00005 -1.22811 D55 -1.20212 0.00000 0.00000 0.00007 0.00007 -1.20205 D56 0.89315 0.00000 0.00000 0.00000 0.00000 0.89314 D57 3.01124 0.00000 0.00000 0.00004 0.00004 3.01128 D58 3.13350 0.00000 0.00000 0.00018 0.00018 3.13367 D59 -1.06341 0.00000 0.00000 0.00016 0.00016 -1.06325 D60 1.03931 0.00000 0.00000 0.00017 0.00017 1.03948 D61 0.99983 0.00000 0.00000 0.00010 0.00010 0.99993 D62 3.08611 0.00000 0.00000 0.00008 0.00008 3.08619 D63 -1.09435 0.00000 0.00000 0.00009 0.00009 -1.09426 D64 -0.99905 0.00000 0.00000 0.00016 0.00016 -0.99889 D65 1.08723 0.00000 0.00000 0.00014 0.00014 1.08737 D66 -3.09324 0.00000 0.00000 0.00015 0.00015 -3.09308 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001727 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.332530D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5466 -DE/DX = 0.0 ! ! R2 R(1,22) 1.5334 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5694 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5392 -DE/DX = 0.0 ! ! R7 R(2,20) 1.4395 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.548 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1011 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5409 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0962 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0973 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0961 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0946 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0939 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0993 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0954 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0968 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0932 -DE/DX = 0.0 ! ! R23 R(20,21) 0.9702 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0934 -DE/DX = 0.0 ! ! R25 R(22,24) 1.0954 -DE/DX = 0.0 ! ! R26 R(22,25) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,22) 115.4917 -DE/DX = 0.0 ! ! A2 A(2,1,26) 107.7553 -DE/DX = 0.0 ! ! A3 A(2,1,27) 108.8407 -DE/DX = 0.0 ! ! A4 A(22,1,26) 109.9629 -DE/DX = 0.0 ! ! A5 A(22,1,27) 108.0753 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.3357 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2096 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.9108 -DE/DX = 0.0 ! ! A9 A(1,2,20) 105.6818 -DE/DX = 0.0 ! ! A10 A(3,2,16) 111.5946 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.1278 -DE/DX = 0.0 ! ! A12 A(16,2,20) 109.1422 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3668 -DE/DX = 0.0 ! ! A14 A(2,3,11) 106.1988 -DE/DX = 0.0 ! ! A15 A(2,3,12) 112.9921 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.0403 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.5925 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.3556 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.8704 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.8176 -DE/DX = 0.0 ! ! A21 A(3,4,10) 110.3626 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.7462 -DE/DX = 0.0 ! ! A23 A(5,4,10) 108.3705 -DE/DX = 0.0 ! ! A24 A(9,4,10) 105.327 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.8383 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.1077 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.3915 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.5593 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.2412 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.4758 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.7751 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.6795 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.3804 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.1714 -DE/DX = 0.0 ! ! A35 A(13,12,15) 106.6995 -DE/DX = 0.0 ! ! A36 A(14,12,15) 107.8505 -DE/DX = 0.0 ! ! A37 A(2,16,17) 111.4278 -DE/DX = 0.0 ! ! A38 A(2,16,18) 111.4569 -DE/DX = 0.0 ! ! A39 A(2,16,19) 110.4706 -DE/DX = 0.0 ! ! A40 A(17,16,18) 107.6124 -DE/DX = 0.0 ! ! A41 A(17,16,19) 107.3386 -DE/DX = 0.0 ! ! A42 A(18,16,19) 108.3715 -DE/DX = 0.0 ! ! A43 A(2,20,21) 107.5252 -DE/DX = 0.0 ! ! A44 A(1,22,23) 110.6242 -DE/DX = 0.0 ! ! A45 A(1,22,24) 112.4578 -DE/DX = 0.0 ! ! A46 A(1,22,25) 110.108 -DE/DX = 0.0 ! ! A47 A(23,22,24) 108.0272 -DE/DX = 0.0 ! ! A48 A(23,22,25) 108.2534 -DE/DX = 0.0 ! ! A49 A(24,22,25) 107.2152 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 172.4709 -DE/DX = 0.0 ! ! D2 D(22,1,2,16) -64.1312 -DE/DX = 0.0 ! ! D3 D(22,1,2,20) 53.51 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -64.1741 -DE/DX = 0.0 ! ! D5 D(26,1,2,16) 59.2237 -DE/DX = 0.0 ! ! D6 D(26,1,2,20) 176.8649 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) 50.7433 -DE/DX = 0.0 ! ! D8 D(27,1,2,16) 174.1411 -DE/DX = 0.0 ! ! D9 D(27,1,2,20) -68.2177 -DE/DX = 0.0 ! ! D10 D(2,1,22,23) -55.1312 -DE/DX = 0.0 ! ! D11 D(2,1,22,24) 65.7569 -DE/DX = 0.0 ! ! D12 D(2,1,22,25) -174.7468 -DE/DX = 0.0 ! ! D13 D(26,1,22,23) -177.3145 -DE/DX = 0.0 ! ! D14 D(26,1,22,24) -56.4265 -DE/DX = 0.0 ! ! D15 D(26,1,22,25) 63.0698 -DE/DX = 0.0 ! ! D16 D(27,1,22,23) 67.0064 -DE/DX = 0.0 ! ! D17 D(27,1,22,24) -172.1056 -DE/DX = 0.0 ! ! D18 D(27,1,22,25) -52.6092 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -69.5089 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) 48.4128 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) 165.8454 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) 168.0793 -DE/DX = 0.0 ! ! D23 D(16,2,3,11) -73.999 -DE/DX = 0.0 ! ! D24 D(16,2,3,12) 43.4336 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 46.702 -DE/DX = 0.0 ! ! D26 D(20,2,3,11) 164.6236 -DE/DX = 0.0 ! ! D27 D(20,2,3,12) -77.9438 -DE/DX = 0.0 ! ! D28 D(1,2,16,17) 173.5145 -DE/DX = 0.0 ! ! D29 D(1,2,16,18) -66.2537 -DE/DX = 0.0 ! ! D30 D(1,2,16,19) 54.2902 -DE/DX = 0.0 ! ! D31 D(3,2,16,17) -63.9024 -DE/DX = 0.0 ! ! D32 D(3,2,16,18) 56.3294 -DE/DX = 0.0 ! ! D33 D(3,2,16,19) 176.8732 -DE/DX = 0.0 ! ! D34 D(20,2,16,17) 58.0451 -DE/DX = 0.0 ! ! D35 D(20,2,16,18) 178.2769 -DE/DX = 0.0 ! ! D36 D(20,2,16,19) -61.1792 -DE/DX = 0.0 ! ! D37 D(1,2,20,21) -175.1409 -DE/DX = 0.0 ! ! D38 D(3,2,20,21) 65.8438 -DE/DX = 0.0 ! ! D39 D(16,2,20,21) -56.9849 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) 158.6736 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) -78.5666 -DE/DX = 0.0 ! ! D42 D(2,3,4,10) 36.5427 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) 41.8475 -DE/DX = 0.0 ! ! D44 D(11,3,4,9) 164.6073 -DE/DX = 0.0 ! ! D45 D(11,3,4,10) -80.2834 -DE/DX = 0.0 ! ! D46 D(12,3,4,5) -74.8277 -DE/DX = 0.0 ! ! D47 D(12,3,4,9) 47.9321 -DE/DX = 0.0 ! ! D48 D(12,3,4,10) 163.0414 -DE/DX = 0.0 ! ! D49 D(2,3,12,13) 174.3728 -DE/DX = 0.0 ! ! D50 D(2,3,12,14) -65.5771 -DE/DX = 0.0 ! ! D51 D(2,3,12,15) 55.7806 -DE/DX = 0.0 ! ! D52 D(4,3,12,13) 48.2295 -DE/DX = 0.0 ! ! D53 D(4,3,12,14) 168.2797 -DE/DX = 0.0 ! ! D54 D(4,3,12,15) -70.3626 -DE/DX = 0.0 ! ! D55 D(11,3,12,13) -68.8765 -DE/DX = 0.0 ! ! D56 D(11,3,12,14) 51.1737 -DE/DX = 0.0 ! ! D57 D(11,3,12,15) 172.5313 -DE/DX = 0.0 ! ! D58 D(3,4,5,6) 179.536 -DE/DX = 0.0 ! ! D59 D(3,4,5,7) -60.9289 -DE/DX = 0.0 ! ! D60 D(3,4,5,8) 59.548 -DE/DX = 0.0 ! ! D61 D(9,4,5,6) 57.2861 -DE/DX = 0.0 ! ! D62 D(9,4,5,7) 176.8212 -DE/DX = 0.0 ! ! D63 D(9,4,5,8) -62.7019 -DE/DX = 0.0 ! ! D64 D(10,4,5,6) -57.2413 -DE/DX = 0.0 ! ! D65 D(10,4,5,7) 62.2938 -DE/DX = 0.0 ! ! 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B. White Job cpu time: 0 days 0 hours 15 minutes 11.6 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:03:52 2019.