Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/151919/Gau-9523.inp" -scrdir="/scratch/webmo-13362/151919/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9524. 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 16-Aug-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------- #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity ----------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------------------- (R)-4-methyl-2-pentanol ----------------------- 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 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 O 2 B16 1 A15 3 D14 0 H 17 B17 2 A16 1 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.5364 B2 1.53877 B3 1.54241 B4 1.53988 B5 1.11443 B6 1.11438 B7 1.11408 B8 1.53766 B9 1.11423 B10 1.11391 B11 1.11333 B12 1.11788 B13 1.11559 B14 1.11534 B15 1.11718 B16 1.40975 B17 0.94217 B18 1.1142 B19 1.11456 B20 1.1143 A1 111.72815 A2 115.22179 A3 110.00234 A4 111.32584 A5 111.37693 A6 111.16743 A7 112.47424 A8 111.14131 A9 111.13421 A10 111.894 A11 108.73784 A12 108.11121 A13 108.78696 A14 108.54554 A15 108.7824 A16 107.48369 A17 111.32655 A18 110.99725 A19 111.03629 D1 -177.05113 D2 176.48272 D3 -177.61402 D4 -58.03471 D5 62.24974 D6 -60.87272 D7 -176.32459 D8 -56.31229 D9 64.67511 D10 59.01773 D11 -55.29546 D12 60.35479 D13 122.31827 D14 -121.21155 D15 -60.46069 D16 59.80095 D17 179.8148 D18 -60.47144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5364 estimate D2E/DX2 ! ! R2 R(1,19) 1.1142 estimate D2E/DX2 ! ! R3 R(1,20) 1.1146 estimate D2E/DX2 ! ! R4 R(1,21) 1.1143 estimate D2E/DX2 ! ! R5 R(2,3) 1.5388 estimate D2E/DX2 ! ! R6 R(2,16) 1.1172 estimate D2E/DX2 ! ! R7 R(2,17) 1.4097 estimate D2E/DX2 ! ! R8 R(3,4) 1.5424 estimate D2E/DX2 ! ! R9 R(3,14) 1.1156 estimate D2E/DX2 ! ! R10 R(3,15) 1.1153 estimate D2E/DX2 ! ! R11 R(4,5) 1.5399 estimate D2E/DX2 ! ! R12 R(4,9) 1.5377 estimate D2E/DX2 ! ! R13 R(4,13) 1.1179 estimate D2E/DX2 ! ! R14 R(5,6) 1.1144 estimate D2E/DX2 ! ! R15 R(5,7) 1.1144 estimate D2E/DX2 ! ! R16 R(5,8) 1.1141 estimate D2E/DX2 ! ! R17 R(9,10) 1.1142 estimate D2E/DX2 ! ! R18 R(9,11) 1.1139 estimate D2E/DX2 ! ! R19 R(9,12) 1.1133 estimate D2E/DX2 ! ! R20 R(17,18) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,19) 111.3265 estimate D2E/DX2 ! ! A2 A(2,1,20) 110.9972 estimate D2E/DX2 ! ! A3 A(2,1,21) 111.0363 estimate D2E/DX2 ! ! A4 A(19,1,20) 107.7401 estimate D2E/DX2 ! ! A5 A(19,1,21) 107.9235 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.6553 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.7281 estimate D2E/DX2 ! ! A8 A(1,2,16) 108.5455 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.7824 estimate D2E/DX2 ! ! A10 A(3,2,16) 110.6771 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.6669 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.318 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.2218 estimate D2E/DX2 ! ! A14 A(2,3,14) 108.1112 estimate D2E/DX2 ! ! A15 A(2,3,15) 108.787 estimate D2E/DX2 ! ! A16 A(4,3,14) 108.667 estimate D2E/DX2 ! ! A17 A(4,3,15) 108.913 estimate D2E/DX2 ! ! A18 A(14,3,15) 106.8218 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.0023 estimate D2E/DX2 ! ! A20 A(3,4,9) 112.4742 estimate D2E/DX2 ! ! A21 A(3,4,13) 108.7378 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.7326 estimate D2E/DX2 ! ! A23 A(5,4,13) 107.4896 estimate D2E/DX2 ! ! A24 A(9,4,13) 108.2575 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3258 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.3769 estimate D2E/DX2 ! ! A27 A(4,5,8) 111.1674 estimate D2E/DX2 ! ! A28 A(6,5,7) 107.1956 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.7465 estimate D2E/DX2 ! ! A30 A(7,5,8) 107.8361 estimate D2E/DX2 ! ! A31 A(4,9,10) 111.1413 estimate D2E/DX2 ! ! A32 A(4,9,11) 111.1342 estimate D2E/DX2 ! ! A33 A(4,9,12) 111.894 estimate D2E/DX2 ! ! A34 A(10,9,11) 107.7642 estimate D2E/DX2 ! ! A35 A(10,9,12) 106.5636 estimate D2E/DX2 ! ! A36 A(11,9,12) 108.1278 estimate D2E/DX2 ! ! A37 A(2,17,18) 107.4837 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 59.8009 estimate D2E/DX2 ! ! D2 D(19,1,2,16) -177.8808 estimate D2E/DX2 ! ! D3 D(19,1,2,17) -61.4106 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 179.8148 estimate D2E/DX2 ! ! D5 D(20,1,2,16) -57.8669 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 58.6033 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -60.4714 estimate D2E/DX2 ! ! D8 D(21,1,2,16) 61.8468 estimate D2E/DX2 ! ! D9 D(21,1,2,17) 178.317 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -177.0511 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -55.2955 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 60.3548 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 61.8603 estimate D2E/DX2 ! ! D14 D(16,2,3,14) -176.3841 estimate D2E/DX2 ! ! D15 D(16,2,3,15) -60.7338 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -56.3538 estimate D2E/DX2 ! ! D17 D(17,2,3,14) 65.4018 estimate D2E/DX2 ! ! D18 D(17,2,3,15) -178.9479 estimate D2E/DX2 ! ! D19 D(1,2,17,18) -60.4607 estimate D2E/DX2 ! ! D20 D(3,2,17,18) 177.0735 estimate D2E/DX2 ! ! D21 D(16,2,17,18) 56.7938 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 176.4827 estimate D2E/DX2 ! ! D23 D(2,3,4,9) -60.8727 estimate D2E/DX2 ! ! D24 D(2,3,4,13) 59.0177 estimate D2E/DX2 ! ! D25 D(14,3,4,5) 55.0274 estimate D2E/DX2 ! ! D26 D(14,3,4,9) 177.6719 estimate D2E/DX2 ! ! D27 D(14,3,4,13) -62.4376 estimate D2E/DX2 ! ! D28 D(15,3,4,5) -60.9906 estimate D2E/DX2 ! ! D29 D(15,3,4,9) 61.654 estimate D2E/DX2 ! ! D30 D(15,3,4,13) -178.4556 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -177.614 estimate D2E/DX2 ! ! D32 D(3,4,5,7) -58.0347 estimate D2E/DX2 ! ! D33 D(3,4,5,8) 62.2497 estimate D2E/DX2 ! ! D34 D(9,4,5,6) 58.1393 estimate D2E/DX2 ! ! D35 D(9,4,5,7) 177.7186 estimate D2E/DX2 ! ! D36 D(9,4,5,8) -61.9969 estimate D2E/DX2 ! ! D37 D(13,4,5,6) -59.3763 estimate D2E/DX2 ! ! D38 D(13,4,5,7) 60.203 estimate D2E/DX2 ! ! D39 D(13,4,5,8) -179.5125 estimate D2E/DX2 ! ! D40 D(3,4,9,10) -176.3246 estimate D2E/DX2 ! ! D41 D(3,4,9,11) -56.3123 estimate D2E/DX2 ! ! D42 D(3,4,9,12) 64.6751 estimate D2E/DX2 ! ! D43 D(5,4,9,10) -53.5283 estimate D2E/DX2 ! ! D44 D(5,4,9,11) 66.484 estimate D2E/DX2 ! ! D45 D(5,4,9,12) -172.5287 estimate D2E/DX2 ! ! D46 D(13,4,9,10) 63.507 estimate D2E/DX2 ! ! D47 D(13,4,9,11) -176.4807 estimate D2E/DX2 ! ! D48 D(13,4,9,12) -55.4933 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 115 maximum allowed number of steps= 126. 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 1.536399 3 6 0 1.429440 0.000000 2.106056 4 6 0 1.524115 -0.071784 3.643882 5 6 0 2.999414 -0.153292 4.077549 6 1 0 3.091900 -0.249268 5.183976 7 1 0 3.507117 -1.036893 3.626633 8 1 0 3.560749 0.757763 3.767623 9 6 0 0.846372 1.125250 4.331033 10 1 0 0.984693 1.085528 5.435935 11 1 0 1.271603 2.089324 3.969732 12 1 0 -0.251868 1.141210 4.149025 13 1 0 1.019617 -1.006830 3.991469 14 1 0 1.975085 -0.871690 1.673644 15 1 0 1.956465 0.917699 1.753855 16 1 0 -0.566253 0.895091 1.891727 17 8 0 -0.691629 -1.141496 1.990303 18 1 0 -1.573093 -1.087551 1.661985 19 1 0 0.522071 -0.897041 -0.405215 20 1 0 -1.040546 -0.003363 -0.399373 21 1 0 0.512590 0.904948 -0.399989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536399 0.000000 3 C 2.545343 1.538769 0.000000 4 C 3.950438 2.601839 1.542409 0.000000 5 C 5.064227 3.934136 2.524896 1.539876 0.000000 6 H 6.041158 4.788194 3.507064 2.204845 1.114426 7 H 5.150484 4.212374 2.775616 2.205455 1.114379 8 H 5.239095 4.269836 2.806686 2.202575 1.114079 9 C 4.554161 3.129299 2.560601 1.537661 2.516846 10 H 5.630042 4.165857 3.530476 2.200409 2.727450 11 H 4.662727 3.450124 2.804189 2.200075 2.833069 12 H 4.310476 2.862099 2.881472 2.209218 3.500240 13 H 4.240890 2.842656 2.176337 1.117876 2.157669 14 H 2.731646 2.163248 1.115595 2.173721 2.710001 15 H 2.783152 2.171915 1.115335 2.176742 2.763027 16 H 2.168055 1.117179 2.197707 2.893879 4.311717 17 O 2.396387 1.409749 2.411503 2.964478 4.353957 18 H 2.533690 1.916549 3.224155 3.814761 5.255056 19 H 1.114199 2.201615 2.816822 4.252097 5.175478 20 H 1.114561 2.197717 3.518241 4.788537 6.032130 21 H 1.114303 2.198017 2.817767 4.281365 5.229963 6 7 8 9 10 6 H 0.000000 7 H 1.793900 0.000000 8 H 1.799997 1.800985 0.000000 9 C 2.767527 3.500087 2.796483 0.000000 10 H 2.507087 3.760435 3.086544 1.114234 0.000000 11 H 3.202637 3.858559 2.655953 1.113912 1.799909 12 H 3.766343 4.375729 3.850785 1.113334 1.785587 13 H 2.508053 2.514293 3.101814 2.165891 2.542767 14 H 3.735923 2.487686 3.090986 3.510481 4.355044 15 H 3.796941 3.119656 2.579645 2.813758 3.811852 16 H 5.052776 4.830612 4.535415 2.828197 3.873384 17 O 5.030975 4.507548 4.984854 3.603138 4.431937 18 H 5.905024 5.447104 5.847669 4.227779 5.050469 19 H 6.185685 5.018552 5.420749 5.160124 6.185760 20 H 6.950638 6.161019 6.254205 5.216414 6.272009 21 H 6.258253 5.380672 5.165455 4.747896 5.857772 11 12 13 14 15 11 H 0.000000 12 H 1.803339 0.000000 13 H 3.106467 2.501115 0.000000 14 H 3.812416 3.890835 2.510676 0.000000 15 H 2.598433 3.265507 3.096517 1.791283 0.000000 16 H 3.020267 2.292336 3.246722 3.102817 2.526584 17 O 4.267390 3.172415 2.636506 2.698969 3.362826 18 H 4.848766 3.591431 3.486425 3.554757 4.060450 19 H 5.349798 5.049213 4.426109 2.536444 3.164231 20 H 5.367910 4.756047 4.952849 3.761040 3.803528 21 H 4.590568 4.618847 4.816314 3.097626 2.593064 16 17 18 19 20 16 H 0.000000 17 O 2.042823 0.000000 18 H 2.235482 0.942169 0.000000 19 H 3.110005 2.696541 2.949461 0.000000 20 H 2.506255 2.669764 2.389198 1.800129 0.000000 21 H 2.532976 3.369210 3.545683 1.802022 1.799240 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.524688 -0.673930 0.508063 2 6 0 1.283830 0.172551 0.185161 3 6 0 0.007548 -0.685303 0.130369 4 6 0 -1.277951 0.073111 -0.258636 5 6 0 -2.458584 -0.910028 -0.362366 6 1 0 -3.390856 -0.391290 -0.684431 7 1 0 -2.254195 -1.713075 -1.107469 8 1 0 -2.662945 -1.398151 0.618014 9 6 0 -1.622193 1.194805 0.735195 10 1 0 -2.587688 1.683946 0.470471 11 1 0 -1.715154 0.798248 1.771969 12 1 0 -0.850456 1.997251 0.739148 13 1 0 -1.132927 0.531636 -1.267779 14 1 0 0.173575 -1.507389 -0.605267 15 1 0 -0.144057 -1.167553 1.124565 16 1 0 1.188381 0.972727 0.958916 17 8 0 1.480238 0.810692 -1.056447 18 1 0 2.240769 1.360790 -0.974802 19 1 0 2.685943 -1.465681 -0.259118 20 1 0 3.441880 -0.041560 0.541447 21 1 0 2.421798 -1.172675 1.499192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3529388 1.3799262 1.2814479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7379717388 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 9.45D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -310.309614097 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0021 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 266 NOA= 22 NOB= 22 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.72114126D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 8 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 9 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 10 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 11 to 11 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 12 to 12 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 13 to 13 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 14 to 14 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 15 to 15 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 16 to 16 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 17 to 17 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 18 to 18 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 19 to 19 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 20 to 20 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 21 to 21 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 22 to 22 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 23 to 23 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 24 to 24 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 25 to 25 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 26 to 26 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 27 to 27 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 28 to 28 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 22: I= 29 to 29 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4610877601D-01 E2= -0.1398898806D+00 alpha-beta T2 = 0.2807190207D+00 E2= -0.9009124455D+00 beta-beta T2 = 0.4610877601D-01 E2= -0.1398898806D+00 ANorm= 0.1171723761D+01 E2 = -0.1180692207D+01 EUMP2 = -0.31149030630339D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=2.58D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.31D-04 Max=5.73D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.88D-04 Max=1.68D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.47D-05 Max=4.06D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-05 Max=2.77D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.10D-06 Max=3.78D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-06 Max=1.34D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-07 Max=2.96D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.51D-08 Max=9.76D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.15D-08 Max=2.18D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.04D-09 Max=5.26D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.77D-09 Max=1.84D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.49D-10 Max=5.34D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.02D-10 Max=9.88D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.20D-11 Max=2.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55133 -11.28194 -11.22453 -11.22365 -11.22234 Alpha occ. eigenvalues -- -11.21416 -11.21411 -1.37053 -1.08267 -1.01535 Alpha occ. eigenvalues -- -0.92139 -0.91615 -0.81068 -0.75358 -0.70263 Alpha occ. eigenvalues -- -0.62406 -0.62062 -0.60125 -0.56422 -0.54994 Alpha occ. eigenvalues -- -0.53822 -0.52596 -0.52032 -0.51034 -0.48846 Alpha occ. eigenvalues -- -0.46175 -0.45343 -0.43987 -0.42746 Alpha virt. eigenvalues -- 0.06694 0.07791 0.08171 0.09302 0.10046 Alpha virt. eigenvalues -- 0.10841 0.11129 0.11670 0.12461 0.13521 Alpha virt. eigenvalues -- 0.13938 0.15068 0.15315 0.15952 0.17594 Alpha virt. eigenvalues -- 0.17853 0.19486 0.20208 0.20865 0.21258 Alpha virt. eigenvalues -- 0.24614 0.26403 0.27215 0.27607 0.28069 Alpha virt. eigenvalues -- 0.29946 0.30217 0.31342 0.31449 0.33140 Alpha virt. eigenvalues -- 0.33875 0.34434 0.34876 0.36215 0.36527 Alpha virt. eigenvalues -- 0.37708 0.38799 0.39134 0.40256 0.40770 Alpha virt. eigenvalues -- 0.41129 0.42298 0.43727 0.44570 0.46455 Alpha virt. eigenvalues -- 0.47036 0.49497 0.50656 0.53521 0.55103 Alpha virt. eigenvalues -- 0.57889 0.58891 0.59563 0.61649 0.63965 Alpha virt. eigenvalues -- 0.65580 0.67572 0.69334 0.72166 0.72679 Alpha virt. eigenvalues -- 0.74582 0.75647 0.77151 0.77745 0.79536 Alpha virt. eigenvalues -- 0.80123 0.82050 0.82811 0.83763 0.84177 Alpha virt. eigenvalues -- 0.85089 0.86276 0.87418 0.88571 0.89579 Alpha virt. eigenvalues -- 0.91199 0.91842 0.93399 0.94101 0.94467 Alpha virt. eigenvalues -- 0.95204 0.97261 1.00437 1.02683 1.06900 Alpha virt. eigenvalues -- 1.08254 1.09699 1.12376 1.14255 1.15382 Alpha virt. eigenvalues -- 1.16636 1.18534 1.21709 1.23632 1.26666 Alpha virt. eigenvalues -- 1.28211 1.30141 1.31542 1.34000 1.36481 Alpha virt. eigenvalues -- 1.37909 1.39339 1.41497 1.43209 1.45498 Alpha virt. eigenvalues -- 1.47562 1.48890 1.51970 1.54581 1.54875 Alpha virt. eigenvalues -- 1.56431 1.57491 1.60426 1.64109 1.65833 Alpha virt. eigenvalues -- 1.69552 1.70121 1.71226 1.73029 1.74887 Alpha virt. eigenvalues -- 1.77283 1.79352 1.82714 1.84901 1.93227 Alpha virt. eigenvalues -- 1.96509 2.00618 2.02413 2.05567 2.06988 Alpha virt. eigenvalues -- 2.08415 2.11289 2.14744 2.16525 2.18514 Alpha virt. eigenvalues -- 2.21865 2.25784 2.29693 2.33145 2.35917 Alpha virt. eigenvalues -- 2.39091 2.41921 2.45820 2.47604 2.51150 Alpha virt. eigenvalues -- 2.53511 2.53794 2.55462 2.58218 2.59103 Alpha virt. eigenvalues -- 2.59881 2.63207 2.63439 2.64788 2.66831 Alpha virt. eigenvalues -- 2.67406 2.67915 2.69403 2.71172 2.72137 Alpha virt. eigenvalues -- 2.72445 2.74317 2.76750 2.78804 2.81405 Alpha virt. eigenvalues -- 2.90347 2.95350 2.99941 3.00839 3.02180 Alpha virt. eigenvalues -- 3.04717 3.06520 3.07640 3.10398 3.11613 Alpha virt. eigenvalues -- 3.20002 3.21611 3.24438 3.28268 3.30866 Alpha virt. eigenvalues -- 3.38312 3.39102 3.44883 3.50534 3.62117 Alpha virt. eigenvalues -- 3.62934 3.63795 3.67745 3.68267 3.70177 Alpha virt. eigenvalues -- 3.72653 3.74149 3.77518 3.79997 3.82921 Alpha virt. eigenvalues -- 3.84336 3.85645 3.88634 3.89123 3.91992 Alpha virt. eigenvalues -- 3.94793 3.94896 3.96307 4.00672 4.01174 Alpha virt. eigenvalues -- 4.02839 4.04445 4.07789 4.09588 4.11418 Alpha virt. eigenvalues -- 4.14289 4.15195 4.20771 4.25366 4.32398 Alpha virt. eigenvalues -- 4.35565 4.44253 4.56794 4.57037 4.58658 Alpha virt. eigenvalues -- 4.59754 4.61032 4.63065 4.66758 4.72068 Alpha virt. eigenvalues -- 4.78216 4.89106 4.93543 4.99094 5.69819 Alpha virt. eigenvalues -- 6.04361 6.44973 7.48221 7.57661 7.64312 Alpha virt. eigenvalues -- 7.73723 7.90030 24.98420 25.03711 25.08621 Alpha virt. eigenvalues -- 25.15752 25.17349 25.19820 51.71406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.560120 -0.067638 0.156082 -0.189623 -0.011301 0.000516 2 C -0.067638 5.568351 -0.665111 0.558240 -0.204882 0.000457 3 C 0.156082 -0.665111 6.695432 -0.914429 0.347898 0.045913 4 C -0.189623 0.558240 -0.914429 6.057900 -0.317158 -0.082497 5 C -0.011301 -0.204882 0.347898 -0.317158 5.808919 0.435916 6 H 0.000516 0.000457 0.045913 -0.082497 0.435916 0.553971 7 H -0.000764 -0.005464 -0.006414 -0.058695 0.429432 -0.023119 8 H -0.000963 0.010384 -0.072564 0.083802 0.384976 -0.030681 9 C 0.011004 0.016648 -0.001898 -0.065765 -0.175775 -0.017755 10 H 0.001327 0.000672 0.035175 -0.062398 -0.009459 0.002450 11 H -0.005490 -0.000393 -0.035811 0.035973 -0.014862 0.000178 12 H 0.006679 0.014113 -0.038058 -0.029969 0.005133 0.000082 13 H -0.004386 0.019911 -0.126924 0.620500 -0.068857 -0.005729 14 H -0.023054 -0.042889 0.451721 -0.040782 0.009939 -0.000136 15 H 0.006122 -0.084441 0.495203 -0.022123 -0.015140 -0.000301 16 H -0.037031 0.490305 -0.081230 0.009187 0.006017 -0.000013 17 O -0.056334 0.265159 -0.067643 -0.020607 0.000550 0.000054 18 H -0.018132 0.003993 0.001446 0.001536 -0.000571 0.000000 19 H 0.424674 0.007700 -0.044383 0.003052 -0.000496 0.000000 20 H 0.406747 -0.074772 0.043862 0.005689 0.000931 0.000000 21 H 0.429664 -0.039834 -0.017897 -0.004830 0.000190 0.000001 7 8 9 10 11 12 1 C -0.000764 -0.000963 0.011004 0.001327 -0.005490 0.006679 2 C -0.005464 0.010384 0.016648 0.000672 -0.000393 0.014113 3 C -0.006414 -0.072564 -0.001898 0.035175 -0.035811 -0.038058 4 C -0.058695 0.083802 -0.065765 -0.062398 0.035973 -0.029969 5 C 0.429432 0.384976 -0.175775 -0.009459 -0.014862 0.005133 6 H -0.023119 -0.030681 -0.017755 0.002450 0.000178 0.000082 7 H 0.557936 -0.032575 0.024131 0.000097 -0.000396 -0.000220 8 H -0.032575 0.544729 -0.015933 -0.000246 0.001456 -0.000331 9 C 0.024131 -0.015933 5.632496 0.421516 0.413965 0.431691 10 H 0.000097 -0.000246 0.421516 0.552920 -0.029008 -0.025820 11 H -0.000396 0.001456 0.413965 -0.029008 0.541170 -0.031684 12 H -0.000220 -0.000331 0.431691 -0.025820 -0.031684 0.553561 13 H -0.006073 0.004759 -0.071839 -0.004307 0.004270 -0.005846 14 H 0.001959 0.000080 0.004988 -0.000177 -0.000205 -0.000222 15 H -0.000011 0.001937 -0.018239 -0.000346 0.001442 0.000521 16 H -0.000007 -0.000015 -0.012386 0.000166 -0.000588 -0.003929 17 O 0.000105 -0.000090 -0.018887 -0.000066 0.000185 0.000984 18 H -0.000004 0.000000 0.005278 0.000009 -0.000033 0.000350 19 H -0.000005 -0.000001 -0.000740 0.000000 0.000006 -0.000018 20 H 0.000000 -0.000001 -0.002008 -0.000001 0.000001 0.000011 21 H 0.000006 0.000000 0.003707 -0.000001 0.000004 0.000005 13 14 15 16 17 18 1 C -0.004386 -0.023054 0.006122 -0.037031 -0.056334 -0.018132 2 C 0.019911 -0.042889 -0.084441 0.490305 0.265159 0.003993 3 C -0.126924 0.451721 0.495203 -0.081230 -0.067643 0.001446 4 C 0.620500 -0.040782 -0.022123 0.009187 -0.020607 0.001536 5 C -0.068857 0.009939 -0.015140 0.006017 0.000550 -0.000571 6 H -0.005729 -0.000136 -0.000301 -0.000013 0.000054 0.000000 7 H -0.006073 0.001959 -0.000011 -0.000007 0.000105 -0.000004 8 H 0.004759 0.000080 0.001937 -0.000015 -0.000090 0.000000 9 C -0.071839 0.004988 -0.018239 -0.012386 -0.018887 0.005278 10 H -0.004307 -0.000177 -0.000346 0.000166 -0.000066 0.000009 11 H 0.004270 -0.000205 0.001442 -0.000588 0.000185 -0.000033 12 H -0.005846 -0.000222 0.000521 -0.003929 0.000984 0.000350 13 H 0.546340 -0.005187 0.004928 0.000356 -0.006028 -0.000104 14 H -0.005187 0.551132 -0.036588 0.006209 -0.005255 -0.000113 15 H 0.004928 -0.036588 0.550183 -0.004012 0.005648 -0.000341 16 H 0.000356 0.006209 -0.004012 0.626136 -0.064296 -0.005302 17 O -0.006028 -0.005255 0.005648 -0.064296 8.163298 0.286890 18 H -0.000104 -0.000113 -0.000341 -0.005302 0.286890 0.450154 19 H 0.000035 0.002748 0.000782 0.005299 -0.007691 -0.000118 20 H -0.000026 -0.000281 -0.000237 -0.005833 -0.007005 0.004865 21 H 0.000019 0.000992 0.000791 -0.003009 0.009744 -0.000152 19 20 21 1 C 0.424674 0.406747 0.429664 2 C 0.007700 -0.074772 -0.039834 3 C -0.044383 0.043862 -0.017897 4 C 0.003052 0.005689 -0.004830 5 C -0.000496 0.000931 0.000190 6 H 0.000000 0.000000 0.000001 7 H -0.000005 0.000000 0.000006 8 H -0.000001 -0.000001 0.000000 9 C -0.000740 -0.002008 0.003707 10 H 0.000000 -0.000001 -0.000001 11 H 0.000006 0.000001 0.000004 12 H -0.000018 0.000011 0.000005 13 H 0.000035 -0.000026 0.000019 14 H 0.002748 -0.000281 0.000992 15 H 0.000782 -0.000237 0.000791 16 H 0.005299 -0.005833 -0.003009 17 O -0.007691 -0.007005 0.009744 18 H -0.000118 0.004865 -0.000152 19 H 0.527443 -0.026591 -0.030663 20 H -0.026591 0.572851 -0.023572 21 H -0.030663 -0.023572 0.548942 Mulliken charges: 1 1 C -0.588221 2 C 0.229491 3 C -0.200369 4 C 0.432995 5 C -0.611400 6 H 0.120695 7 H 0.120080 8 H 0.121278 9 C -0.564201 10 H 0.117495 11 H 0.119820 12 H 0.122965 13 H 0.104189 14 H 0.125120 15 H 0.114221 16 H 0.073975 17 O -0.478715 18 H 0.270350 19 H 0.138967 20 H 0.105370 21 H 0.125892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.217991 2 C 0.303466 3 C 0.038972 4 C 0.537184 5 C -0.249347 9 C -0.203920 17 O -0.208365 Electronic spatial extent (au): = 1069.9380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9760 Y= 0.2107 Z= 1.1890 Tot= 1.5527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2355 YY= -46.3870 ZZ= -49.4401 XY= 2.1677 XZ= 1.0862 YZ= 0.1360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4520 YY= 0.3005 ZZ= -2.7526 XY= 2.1677 XZ= 1.0862 YZ= 0.1360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8207 YYY= 7.1662 ZZZ= -1.0468 XYY= 9.5770 XXY= 12.6863 XXZ= -4.7995 XZZ= 0.4669 YZZ= -1.1950 YYZ= -3.6191 XYZ= -0.0466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.7830 YYYY= -278.9242 ZZZZ= -187.6801 XXXY= 25.3078 XXXZ= -15.0806 YYYX= 15.8988 YYYZ= -5.1212 ZZZX= -3.3775 ZZZY= -6.7252 XXYY= -203.5542 XXZZ= -202.1988 YYZZ= -75.0735 XXYZ= -10.5861 YYXZ= -6.4226 ZZXY= 4.6844 N-N= 3.307379717388D+02 E-N=-1.386093746488D+03 KE= 3.096604763473D+02 Calling FoFJK, ICntrl= 10002127 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 0.003940357 0.005235313 -0.009725365 2 6 0.001520739 0.017530367 -0.011062599 3 6 -0.000286949 -0.003628370 -0.001055946 4 6 -0.000985660 -0.005658148 0.005657092 5 6 0.007805530 -0.002814478 0.001925752 6 1 -0.001904465 0.001849048 -0.013015414 7 1 -0.006024690 0.010526842 0.004323209 8 1 -0.006563878 -0.009430565 0.003027702 9 6 -0.007286220 0.004645502 0.003894932 10 1 -0.000243399 -0.000016871 -0.013128628 11 1 -0.003983191 -0.010364169 0.003429598 12 1 0.012884369 0.000093702 0.000966486 13 1 0.004892296 0.011800728 -0.006324295 14 1 -0.006455479 0.008780328 0.003737963 15 1 -0.006677966 -0.008854230 0.002912765 16 1 0.011099064 -0.004950476 -0.004000131 17 8 0.022006695 -0.015164006 0.019293866 18 1 -0.022905319 -0.000029955 -0.008290308 19 1 -0.006111891 0.009970307 0.007620992 20 1 0.011663421 0.000467120 0.005336066 21 1 -0.006383366 -0.009987988 0.004476263 ------------------------------------------------------------------- Cartesian Forces: Max 0.022905319 RMS 0.008545134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024316727 RMS 0.005943682 Search for a local minimum. Step number 1 out of a maximum of 115 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 0.00238 0.00253 0.00268 0.00284 Eigenvalues --- 0.01563 0.03218 0.03510 0.04233 0.04535 Eigenvalues --- 0.04705 0.04809 0.04903 0.05337 0.05378 Eigenvalues --- 0.05391 0.05423 0.05433 0.05470 0.07404 Eigenvalues --- 0.08684 0.12469 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16385 0.16582 0.16902 Eigenvalues --- 0.19759 0.21977 0.28307 0.28530 0.28628 Eigenvalues --- 0.28727 0.28840 0.31780 0.31852 0.32015 Eigenvalues --- 0.32042 0.32122 0.32136 0.32141 0.32149 Eigenvalues --- 0.32156 0.32159 0.32172 0.32189 0.32250 Eigenvalues --- 0.44042 0.59493 RFO step: Lambda=-1.19638857D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04681798 RMS(Int)= 0.00065616 Iteration 2 RMS(Cart)= 0.00078015 RMS(Int)= 0.00029496 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00029496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90337 -0.00771 0.00000 -0.02566 -0.02566 2.87771 R2 2.10553 -0.01366 0.00000 -0.04096 -0.04096 2.06457 R3 2.10622 -0.01280 0.00000 -0.03842 -0.03842 2.06779 R4 2.10573 -0.01265 0.00000 -0.03795 -0.03795 2.06778 R5 2.90785 -0.01513 0.00000 -0.05072 -0.05072 2.85713 R6 2.11116 -0.01086 0.00000 -0.03287 -0.03287 2.07829 R7 2.66404 0.01629 0.00000 0.03600 0.03600 2.70004 R8 2.91473 -0.00933 0.00000 -0.03163 -0.03163 2.88310 R9 2.10817 -0.01147 0.00000 -0.03453 -0.03453 2.07364 R10 2.10768 -0.01136 0.00000 -0.03418 -0.03418 2.07350 R11 2.90994 -0.00747 0.00000 -0.02512 -0.02512 2.88482 R12 2.90576 -0.00716 0.00000 -0.02392 -0.02392 2.88184 R13 2.11248 -0.01405 0.00000 -0.04259 -0.04259 2.06989 R14 2.10596 -0.01324 0.00000 -0.03972 -0.03972 2.06624 R15 2.10587 -0.01284 0.00000 -0.03852 -0.03852 2.06735 R16 2.10530 -0.01186 0.00000 -0.03555 -0.03555 2.06976 R17 2.10560 -0.01305 0.00000 -0.03912 -0.03912 2.06647 R18 2.10499 -0.01160 0.00000 -0.03475 -0.03475 2.07023 R19 2.10390 -0.01287 0.00000 -0.03847 -0.03847 2.06543 R20 1.78044 0.02432 0.00000 0.04007 0.04007 1.82051 A1 1.94301 -0.00400 0.00000 -0.02416 -0.02420 1.91881 A2 1.93727 -0.00061 0.00000 -0.00421 -0.00427 1.93300 A3 1.93795 0.00107 0.00000 0.00777 0.00779 1.94574 A4 1.88042 0.00203 0.00000 0.00891 0.00877 1.88919 A5 1.88362 0.00173 0.00000 0.01127 0.01132 1.89494 A6 1.87894 0.00000 0.00000 0.00167 0.00168 1.88062 A7 1.95002 0.00042 0.00000 -0.00771 -0.00728 1.94275 A8 1.89448 -0.00176 0.00000 -0.00244 -0.00381 1.89067 A9 1.89861 0.00766 0.00000 0.04862 0.04796 1.94657 A10 1.93168 -0.00047 0.00000 -0.02834 -0.02819 1.90349 A11 1.91405 -0.00882 0.00000 -0.05373 -0.05336 1.86069 A12 1.87305 0.00331 0.00000 0.04772 0.04637 1.91943 A13 2.01100 -0.00183 0.00000 -0.00959 -0.00959 2.00141 A14 1.88690 0.00002 0.00000 -0.00278 -0.00274 1.88416 A15 1.89869 -0.00058 0.00000 -0.01028 -0.01026 1.88843 A16 1.89660 0.00111 0.00000 0.00954 0.00950 1.90610 A17 1.90089 0.00135 0.00000 0.00813 0.00803 1.90892 A18 1.86439 0.00004 0.00000 0.00609 0.00600 1.87040 A19 1.91990 -0.00069 0.00000 -0.00440 -0.00433 1.91557 A20 1.96305 -0.00099 0.00000 -0.00931 -0.00931 1.95373 A21 1.89783 -0.00044 0.00000 -0.01398 -0.01397 1.88386 A22 1.91520 0.00156 0.00000 0.01187 0.01181 1.92700 A23 1.87605 0.00068 0.00000 0.01541 0.01534 1.89138 A24 1.88945 -0.00006 0.00000 0.00139 0.00113 1.89058 A25 1.94300 -0.00084 0.00000 -0.00400 -0.00401 1.93899 A26 1.94389 -0.00019 0.00000 0.00012 0.00011 1.94401 A27 1.94024 -0.00094 0.00000 -0.00757 -0.00759 1.93265 A28 1.87092 0.00109 0.00000 0.01032 0.01032 1.88124 A29 1.88053 0.00063 0.00000 0.00131 0.00127 1.88180 A30 1.88210 0.00038 0.00000 0.00060 0.00058 1.88268 A31 1.93978 -0.00132 0.00000 -0.00681 -0.00683 1.93295 A32 1.93966 -0.00085 0.00000 -0.00753 -0.00756 1.93210 A33 1.95292 0.00000 0.00000 0.00178 0.00178 1.95470 A34 1.88084 0.00068 0.00000 0.00063 0.00057 1.88141 A35 1.85989 0.00137 0.00000 0.01289 0.01290 1.87279 A36 1.88719 0.00025 0.00000 -0.00006 -0.00006 1.88712 A37 1.87594 0.00240 0.00000 0.01397 0.01397 1.88991 D1 1.04372 -0.00111 0.00000 0.00555 0.00536 1.04909 D2 -3.10461 -0.00263 0.00000 -0.03675 -0.03681 -3.14142 D3 -1.07182 0.00451 0.00000 0.04507 0.04517 -1.02665 D4 3.13836 -0.00163 0.00000 -0.00218 -0.00228 3.13608 D5 -1.00997 -0.00314 0.00000 -0.04448 -0.04446 -1.05443 D6 1.02282 0.00400 0.00000 0.03734 0.03753 1.06035 D7 -1.05543 -0.00133 0.00000 0.00228 0.00215 -1.05327 D8 1.07943 -0.00284 0.00000 -0.04002 -0.04002 1.03941 D9 3.11222 0.00430 0.00000 0.04180 0.04196 -3.12901 D10 -3.09013 -0.00207 0.00000 -0.01363 -0.01371 -3.10384 D11 -0.96509 -0.00185 0.00000 -0.00985 -0.00994 -0.97503 D12 1.05339 -0.00210 0.00000 -0.00955 -0.00968 1.04371 D13 1.07967 0.00021 0.00000 0.01436 0.01461 1.09428 D14 -3.07848 0.00043 0.00000 0.01814 0.01838 -3.06010 D15 -1.06001 0.00018 0.00000 0.01844 0.01865 -1.04136 D16 -0.98356 0.00189 0.00000 0.00623 0.00612 -0.97744 D17 1.14148 0.00211 0.00000 0.01001 0.00989 1.15136 D18 -3.12323 0.00186 0.00000 0.01031 0.01015 -3.11308 D19 -1.05524 -0.00101 0.00000 -0.00983 -0.01118 -1.06642 D20 3.09052 -0.00087 0.00000 0.00245 0.00228 3.09280 D21 0.99124 0.00274 0.00000 0.03878 0.04029 1.03153 D22 3.08020 0.00006 0.00000 0.00915 0.00916 3.08936 D23 -1.06243 0.00088 0.00000 0.01476 0.01474 -1.04769 D24 1.03005 -0.00011 0.00000 0.00125 0.00128 1.03133 D25 0.96041 0.00044 0.00000 0.01209 0.01212 0.97253 D26 3.10096 0.00126 0.00000 0.01769 0.01771 3.11867 D27 -1.08974 0.00027 0.00000 0.00418 0.00424 -1.08550 D28 -1.06449 -0.00095 0.00000 -0.00479 -0.00483 -1.06932 D29 1.07607 -0.00013 0.00000 0.00082 0.00075 1.07682 D30 -3.11464 -0.00112 0.00000 -0.01269 -0.01271 -3.12735 D31 -3.09995 -0.00038 0.00000 -0.00192 -0.00190 -3.10185 D32 -1.01290 0.00031 0.00000 0.00854 0.00855 -1.00435 D33 1.08646 0.00003 0.00000 0.00423 0.00424 1.09070 D34 1.01472 0.00028 0.00000 0.00471 0.00478 1.01950 D35 3.10178 0.00096 0.00000 0.01518 0.01522 3.11700 D36 -1.08205 0.00068 0.00000 0.01087 0.01091 -1.07114 D37 -1.03631 -0.00089 0.00000 -0.01214 -0.01219 -1.04850 D38 1.05074 -0.00020 0.00000 -0.00168 -0.00175 1.04900 D39 -3.13308 -0.00048 0.00000 -0.00599 -0.00605 -3.13914 D40 -3.07744 0.00017 0.00000 -0.00283 -0.00283 -3.08028 D41 -0.98283 -0.00041 0.00000 -0.01163 -0.01160 -0.99444 D42 1.12879 -0.00068 0.00000 -0.01575 -0.01574 1.11306 D43 -0.93425 -0.00028 0.00000 -0.00635 -0.00639 -0.94063 D44 1.16036 -0.00086 0.00000 -0.01516 -0.01515 1.14521 D45 -3.01119 -0.00113 0.00000 -0.01928 -0.01929 -3.03048 D46 1.10841 0.00137 0.00000 0.01947 0.01946 1.12786 D47 -3.08017 0.00079 0.00000 0.01067 0.01069 -3.06948 D48 -0.96854 0.00052 0.00000 0.00655 0.00655 -0.96199 Item Value Threshold Converged? Maximum Force 0.024317 0.000450 NO RMS Force 0.005944 0.000300 NO Maximum Displacement 0.181721 0.001800 NO RMS Displacement 0.047053 0.001200 NO Predicted change in Energy=-6.327052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022004 0.028724 0.028645 2 6 0 0.018365 0.010882 1.551356 3 6 0 1.425566 -0.004396 2.104061 4 6 0 1.511406 -0.075119 3.625672 5 6 0 2.973475 -0.159363 4.056617 6 1 0 3.058935 -0.251536 5.142776 7 1 0 3.472520 -1.023184 3.607624 8 1 0 3.519760 0.739927 3.752541 9 6 0 0.828668 1.115277 4.290850 10 1 0 0.955159 1.077565 5.376386 11 1 0 1.260587 2.057430 3.935944 12 1 0 -0.245351 1.136362 4.089262 13 1 0 1.002703 -0.989298 3.950115 14 1 0 1.949183 -0.866725 1.672398 15 1 0 1.941868 0.897478 1.751910 16 1 0 -0.497241 0.915039 1.906563 17 8 0 -0.633096 -1.154361 2.060547 18 1 0 -1.547735 -1.145747 1.758148 19 1 0 0.529154 -0.860446 -0.353174 20 1 0 -1.000300 0.034049 -0.361484 21 1 0 0.532213 0.915046 -0.360507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522820 0.000000 3 C 2.505681 1.511929 0.000000 4 C 3.894574 2.557216 1.525670 0.000000 5 C 4.997111 3.877885 2.496500 1.526583 0.000000 6 H 5.954480 4.712985 3.458722 2.174299 1.093408 7 H 5.081502 4.150749 2.736540 2.178330 1.093996 8 H 5.158247 4.199582 2.767156 2.171148 1.095268 9 C 4.471878 3.062859 2.528240 1.525002 2.505946 10 H 5.528940 4.079982 3.478509 2.168660 2.710236 11 H 4.573480 3.379014 2.762994 2.169548 2.804054 12 H 4.217457 2.788766 2.834486 2.183757 3.469987 13 H 4.168461 2.779087 2.134657 1.095338 2.141046 14 H 2.686591 2.124359 1.097324 2.152573 2.689616 15 H 2.722178 2.127472 1.097248 2.154583 2.737297 16 H 2.140501 1.099783 2.140456 2.823192 4.221723 17 O 2.440794 1.428800 2.358475 2.865880 4.240480 18 H 2.614315 1.957863 3.203570 3.740620 5.166939 19 H 1.092524 2.155771 2.752159 4.172862 5.090430 20 H 1.094228 2.167296 3.459077 4.713597 5.945411 21 H 1.094220 2.176412 2.778048 4.222425 5.159952 6 7 8 9 10 6 H 0.000000 7 H 1.767253 0.000000 8 H 1.768647 1.769687 0.000000 9 C 2.751008 3.468395 2.769953 0.000000 10 H 2.499391 3.725422 3.054185 1.093531 0.000000 11 H 3.165726 3.806655 2.621700 1.095520 1.768698 12 H 3.735567 4.326451 3.800869 1.092978 1.761071 13 H 2.488940 2.493681 3.060201 2.139070 2.511659 14 H 3.695068 2.467820 3.061868 3.469895 4.299752 15 H 3.750472 3.078231 2.552859 2.780803 3.760698 16 H 4.947763 4.733848 4.424319 2.735499 3.765043 17 O 4.893498 4.389389 4.867996 3.501751 4.301027 18 H 5.785909 5.351500 5.763062 4.144165 4.929427 19 H 6.080792 4.937389 5.325581 5.055704 6.063433 20 H 6.845132 6.072699 6.152594 5.114527 6.151089 21 H 6.166958 5.305488 5.086578 4.665094 5.754758 11 12 13 14 15 11 H 0.000000 12 H 1.771926 0.000000 13 H 3.057655 2.468892 0.000000 14 H 3.761447 3.830087 2.469583 0.000000 15 H 2.565080 3.210016 3.045334 1.766009 0.000000 16 H 2.917774 2.208303 3.170557 3.035541 2.444071 17 O 4.173578 3.084386 2.504706 2.627082 3.306923 18 H 4.784330 3.512595 3.366591 3.509080 4.043778 19 H 5.238847 4.931767 4.331183 2.473755 3.085034 20 H 5.260567 4.646953 4.863038 3.694255 3.724017 21 H 4.505004 4.522613 4.735963 3.052084 2.539635 16 17 18 19 20 16 H 0.000000 17 O 2.079563 0.000000 18 H 2.317845 0.963372 0.000000 19 H 3.051597 2.695043 2.975322 0.000000 20 H 2.484602 2.722754 2.486853 1.771840 0.000000 21 H 2.489857 3.391444 3.614104 1.775509 1.767697 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496846 -0.675860 0.501343 2 6 0 1.267521 0.167801 0.191544 3 6 0 0.021889 -0.685268 0.110268 4 6 0 -1.249892 0.077233 -0.248668 5 6 0 -2.418241 -0.897465 -0.372686 6 1 0 -3.333890 -0.378564 -0.669116 7 1 0 -2.215304 -1.670383 -1.119840 8 1 0 -2.610185 -1.396297 0.583315 9 6 0 -1.570012 1.163978 0.772184 10 1 0 -2.516220 1.655985 0.530460 11 1 0 -1.661847 0.736698 1.776755 12 1 0 -0.799130 1.938251 0.801198 13 1 0 -1.093700 0.554474 -1.222121 14 1 0 0.196604 -1.468599 -0.638055 15 1 0 -0.114420 -1.185722 1.077180 16 1 0 1.144263 0.907738 0.995797 17 8 0 1.390836 0.831571 -1.067692 18 1 0 2.154585 1.417338 -1.027064 19 1 0 2.644345 -1.421598 -0.283341 20 1 0 3.393354 -0.050571 0.552535 21 1 0 2.396195 -1.193841 1.459926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3615524 1.4315503 1.3337181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7874085482 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 8.41D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151919/Gau-9524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.010879 -0.003883 -0.001704 Ang= -1.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -310.315736430 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0007 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 266 NOA= 22 NOB= 22 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.81349740D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 8 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 9 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 10 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 11 to 11 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 12 to 12 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 13 to 13 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 14 to 14 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 15 to 15 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 16 to 16 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 17 to 17 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 18 to 18 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 19 to 19 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 20 to 20 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 21 to 21 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 22 to 22 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 23 to 23 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 24 to 24 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 25 to 25 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 26 to 26 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 27 to 27 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 28 to 28 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 22: I= 29 to 29 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4585643570D-01 E2= -0.1404332146D+00 alpha-beta T2 = 0.2768357233D+00 E2= -0.8995887452D+00 beta-beta T2 = 0.4585643570D-01 E2= -0.1404332146D+00 ANorm= 0.1169849817D+01 E2 = -0.1180455174D+01 EUMP2 = -0.31149619160470D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=2.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.02D-04 Max=5.72D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=1.85D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.66D-05 Max=4.79D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.84D-05 Max=2.89D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.36D-06 Max=4.36D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.38D-06 Max=1.38D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.69D-07 Max=2.93D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.48D-08 Max=7.89D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.14D-08 Max=1.78D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.09D-09 Max=5.22D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-09 Max=1.51D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.26D-10 Max=4.33D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.32D-11 Max=6.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.001771066 -0.001590298 -0.000668687 2 6 0.000636952 0.005697397 -0.004682134 3 6 0.001613123 -0.001337672 0.000635835 4 6 0.001259601 -0.000917624 0.001707521 5 6 0.000978063 -0.000451015 0.000714762 6 1 0.000045284 0.000231833 -0.000093955 7 1 -0.000395141 0.000404187 -0.000176252 8 1 -0.000246608 0.000017792 -0.000021821 9 6 -0.001625045 0.000728187 0.001026617 10 1 0.000308549 0.000086815 -0.000218436 11 1 0.000192660 0.000005245 0.000018699 12 1 0.000671602 -0.000111480 -0.000042154 13 1 0.000138816 0.000541820 -0.000691056 14 1 -0.000046025 0.000209476 -0.000009217 15 1 0.000463392 0.000117058 0.000136225 16 1 -0.000383969 -0.001634380 0.000580215 17 8 0.000341872 -0.001503148 0.001455445 18 1 -0.001969641 -0.000040280 -0.001283854 19 1 -0.000049087 -0.000141525 0.000196453 20 1 0.000218194 -0.000015361 -0.000265973 21 1 -0.000381524 -0.000297029 0.001681766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697397 RMS 0.001231671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004222305 RMS 0.000775552 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.89D-03 DEPred=-6.33D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9798D-01 Trust test= 9.30D-01 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00253 0.00268 0.00284 Eigenvalues --- 0.01561 0.03280 0.03528 0.04459 0.04618 Eigenvalues --- 0.04724 0.04803 0.05041 0.05357 0.05390 Eigenvalues --- 0.05452 0.05457 0.05500 0.05593 0.07296 Eigenvalues --- 0.08598 0.12396 0.15849 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.16427 0.16805 0.17014 Eigenvalues --- 0.19666 0.22000 0.28286 0.28391 0.28610 Eigenvalues --- 0.28732 0.29356 0.31607 0.31811 0.32007 Eigenvalues --- 0.32038 0.32082 0.32126 0.32140 0.32146 Eigenvalues --- 0.32157 0.32169 0.32183 0.32233 0.33090 Eigenvalues --- 0.43528 0.58537 RFO step: Lambda=-3.34788658D-04 EMin= 2.29973977D-03 Quartic linear search produced a step of -0.02408. Iteration 1 RMS(Cart)= 0.02075950 RMS(Int)= 0.00016105 Iteration 2 RMS(Cart)= 0.00021204 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87771 -0.00097 0.00062 -0.00470 -0.00409 2.87363 R2 2.06457 0.00002 0.00099 -0.00219 -0.00120 2.06337 R3 2.06779 -0.00011 0.00093 -0.00245 -0.00152 2.06627 R4 2.06778 -0.00102 0.00091 -0.00517 -0.00426 2.06352 R5 2.85713 0.00422 0.00122 0.01157 0.01279 2.86992 R6 2.07829 -0.00098 0.00079 -0.00480 -0.00401 2.07428 R7 2.70004 0.00206 -0.00087 0.00654 0.00567 2.70571 R8 2.88310 0.00227 0.00076 0.00606 0.00682 2.88992 R9 2.07364 -0.00018 0.00083 -0.00246 -0.00163 2.07201 R10 2.07350 0.00027 0.00082 -0.00106 -0.00024 2.07326 R11 2.88482 0.00047 0.00060 0.00023 0.00083 2.88566 R12 2.88184 0.00110 0.00058 0.00240 0.00298 2.88481 R13 2.06989 -0.00072 0.00103 -0.00456 -0.00354 2.06635 R14 2.06624 -0.00011 0.00096 -0.00252 -0.00156 2.06468 R15 2.06735 -0.00043 0.00093 -0.00342 -0.00249 2.06486 R16 2.06976 -0.00010 0.00086 -0.00227 -0.00141 2.06834 R17 2.06647 -0.00018 0.00094 -0.00271 -0.00177 2.06470 R18 2.07023 0.00007 0.00084 -0.00169 -0.00085 2.06938 R19 2.06543 -0.00065 0.00093 -0.00410 -0.00317 2.06226 R20 1.82051 0.00227 -0.00096 0.00591 0.00494 1.82545 A1 1.91881 -0.00001 0.00058 -0.00084 -0.00028 1.91853 A2 1.93300 0.00088 0.00010 0.00590 0.00601 1.93900 A3 1.94574 -0.00215 -0.00019 -0.01403 -0.01422 1.93152 A4 1.88919 -0.00014 -0.00021 0.00239 0.00217 1.89137 A5 1.89494 0.00095 -0.00027 0.00496 0.00466 1.89960 A6 1.88062 0.00052 -0.00004 0.00211 0.00208 1.88270 A7 1.94275 0.00123 0.00018 0.00820 0.00832 1.95107 A8 1.89067 0.00042 0.00009 0.00734 0.00736 1.89803 A9 1.94657 -0.00155 -0.00115 -0.00907 -0.01020 1.93638 A10 1.90349 -0.00026 0.00068 0.00420 0.00479 1.90828 A11 1.86069 0.00042 0.00128 -0.00218 -0.00087 1.85982 A12 1.91943 -0.00026 -0.00112 -0.00862 -0.00969 1.90974 A13 2.00141 0.00223 0.00023 0.01065 0.01087 2.01228 A14 1.88416 -0.00067 0.00007 -0.00169 -0.00164 1.88252 A15 1.88843 -0.00044 0.00025 -0.00101 -0.00075 1.88768 A16 1.90610 -0.00059 -0.00023 -0.00133 -0.00157 1.90453 A17 1.90892 -0.00089 -0.00019 -0.00442 -0.00462 1.90430 A18 1.87040 0.00026 -0.00014 -0.00301 -0.00316 1.86724 A19 1.91557 -0.00004 0.00010 -0.00016 -0.00006 1.91552 A20 1.95373 0.00052 0.00022 0.00261 0.00284 1.95657 A21 1.88386 -0.00039 0.00034 -0.00575 -0.00541 1.87844 A22 1.92700 -0.00040 -0.00028 -0.00054 -0.00082 1.92618 A23 1.89138 0.00031 -0.00037 0.00363 0.00326 1.89465 A24 1.89058 0.00000 -0.00003 0.00016 0.00014 1.89072 A25 1.93899 0.00024 0.00010 0.00199 0.00209 1.94108 A26 1.94401 -0.00039 0.00000 -0.00218 -0.00219 1.94182 A27 1.93265 -0.00033 0.00018 -0.00338 -0.00320 1.92945 A28 1.88124 0.00026 -0.00025 0.00395 0.00370 1.88494 A29 1.88180 0.00001 -0.00003 -0.00025 -0.00028 1.88153 A30 1.88268 0.00023 -0.00001 0.00005 0.00003 1.88271 A31 1.93295 -0.00010 0.00016 -0.00100 -0.00084 1.93211 A32 1.93210 -0.00014 0.00018 -0.00195 -0.00177 1.93033 A33 1.95470 -0.00014 -0.00004 -0.00005 -0.00009 1.95461 A34 1.88141 -0.00002 -0.00001 -0.00143 -0.00145 1.87996 A35 1.87279 0.00025 -0.00031 0.00351 0.00320 1.87598 A36 1.88712 0.00016 0.00000 0.00107 0.00107 1.88820 A37 1.88991 -0.00046 -0.00034 -0.00201 -0.00234 1.88757 D1 1.04909 -0.00035 -0.00013 -0.01531 -0.01545 1.03363 D2 -3.14142 0.00036 0.00089 -0.00045 0.00047 -3.14095 D3 -1.02665 -0.00066 -0.00109 -0.01200 -0.01308 -1.03973 D4 3.13608 0.00003 0.00005 -0.00914 -0.00910 3.12698 D5 -1.05443 0.00074 0.00107 0.00571 0.00682 -1.04761 D6 1.06035 -0.00028 -0.00090 -0.00583 -0.00673 1.05362 D7 -1.05327 -0.00013 -0.00005 -0.01183 -0.01191 -1.06519 D8 1.03941 0.00057 0.00096 0.00303 0.00401 1.04341 D9 -3.12901 -0.00045 -0.00101 -0.00852 -0.00954 -3.13855 D10 -3.10384 0.00063 0.00033 0.01562 0.01597 -3.08787 D11 -0.97503 0.00087 0.00024 0.01978 0.02003 -0.95500 D12 1.04371 0.00059 0.00023 0.01485 0.01509 1.05881 D13 1.09428 -0.00049 -0.00035 -0.00123 -0.00159 1.09268 D14 -3.06010 -0.00025 -0.00044 0.00293 0.00247 -3.05763 D15 -1.04136 -0.00053 -0.00045 -0.00200 -0.00247 -1.04383 D16 -0.97744 -0.00028 -0.00015 0.00796 0.00782 -0.96962 D17 1.15136 -0.00004 -0.00024 0.01212 0.01188 1.16325 D18 -3.11308 -0.00031 -0.00024 0.00719 0.00695 -3.10613 D19 -1.06642 0.00082 0.00027 0.02206 0.02233 -1.04409 D20 3.09280 -0.00004 -0.00006 0.01878 0.01872 3.11152 D21 1.03153 0.00017 -0.00097 0.01962 0.01865 1.05018 D22 3.08936 0.00015 -0.00022 0.02810 0.02788 3.11724 D23 -1.04769 -0.00004 -0.00035 0.02909 0.02874 -1.01894 D24 1.03133 0.00002 -0.00003 0.02715 0.02712 1.05845 D25 0.97253 -0.00008 -0.00029 0.02397 0.02368 0.99621 D26 3.11867 -0.00026 -0.00043 0.02497 0.02454 -3.13997 D27 -1.08550 -0.00020 -0.00010 0.02302 0.02292 -1.06258 D28 -1.06932 0.00045 0.00012 0.03087 0.03098 -1.03834 D29 1.07682 0.00027 -0.00002 0.03186 0.03184 1.10866 D30 -3.12735 0.00033 0.00031 0.02992 0.03022 -3.09713 D31 -3.10185 0.00014 0.00005 0.00731 0.00736 -3.09450 D32 -1.00435 0.00038 -0.00021 0.01220 0.01199 -0.99236 D33 1.09070 0.00019 -0.00010 0.00855 0.00845 1.09915 D34 1.01950 -0.00021 -0.00011 0.00448 0.00437 1.02386 D35 3.11700 0.00002 -0.00037 0.00937 0.00900 3.12600 D36 -1.07114 -0.00017 -0.00026 0.00572 0.00546 -1.06568 D37 -1.04850 -0.00016 0.00029 0.00241 0.00270 -1.04580 D38 1.04900 0.00007 0.00004 0.00730 0.00734 1.05633 D39 -3.13914 -0.00011 0.00015 0.00365 0.00380 -3.13534 D40 -3.08028 0.00007 0.00007 0.00634 0.00641 -3.07387 D41 -0.99444 -0.00011 0.00028 0.00263 0.00291 -0.99153 D42 1.11306 -0.00009 0.00038 0.00261 0.00299 1.11604 D43 -0.94063 0.00010 0.00015 0.00758 0.00773 -0.93290 D44 1.14521 -0.00008 0.00036 0.00387 0.00423 1.14944 D45 -3.03048 -0.00007 0.00046 0.00385 0.00431 -3.02617 D46 1.12786 0.00024 -0.00047 0.01177 0.01130 1.13916 D47 -3.06948 0.00006 -0.00026 0.00806 0.00780 -3.06168 D48 -0.96199 0.00007 -0.00016 0.00804 0.00788 -0.95411 Item Value Threshold Converged? Maximum Force 0.004222 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.070474 0.001800 NO RMS Displacement 0.020754 0.001200 NO Predicted change in Energy=-1.735184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018891 0.017908 0.021488 2 6 0 0.018015 0.025992 1.542124 3 6 0 1.427319 -0.011396 2.106840 4 6 0 1.518571 -0.080204 3.631843 5 6 0 2.983210 -0.146950 4.058672 6 1 0 3.074979 -0.244784 5.142987 7 1 0 3.491538 -0.997800 3.598671 8 1 0 3.512634 0.762846 3.758747 9 6 0 0.823095 1.101558 4.302806 10 1 0 0.960577 1.066318 5.386142 11 1 0 1.240655 2.048390 3.944577 12 1 0 -0.250764 1.107738 4.108580 13 1 0 1.020530 -0.999435 3.952219 14 1 0 1.938957 -0.880617 1.676826 15 1 0 1.960359 0.880671 1.755043 16 1 0 -0.488844 0.935422 1.889820 17 8 0 -0.659665 -1.124185 2.059711 18 1 0 -1.569566 -1.108454 1.735728 19 1 0 0.518910 -0.880700 -0.345537 20 1 0 -1.000915 0.030124 -0.372741 21 1 0 0.539355 0.895163 -0.368294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520658 0.000000 3 C 2.516590 1.518697 0.000000 4 C 3.910669 2.574854 1.529279 0.000000 5 C 5.011310 3.892982 2.499764 1.527025 0.000000 6 H 5.969793 4.731233 3.462288 2.175557 1.092580 7 H 5.087944 4.164481 2.731218 2.176162 1.092678 8 H 5.169941 4.203420 2.770702 2.168669 1.094520 9 C 4.488956 3.070238 2.534960 1.526578 2.506885 10 H 5.546661 4.092331 3.483265 2.168741 2.706518 11 H 4.583251 3.369974 2.766738 2.169321 2.805179 12 H 4.238486 2.798055 2.841722 2.183811 3.469195 13 H 4.181975 2.804477 2.132398 1.093467 2.142469 14 H 2.689637 2.128404 1.096462 2.153944 2.702207 15 H 2.742056 2.132725 1.097122 2.154260 2.721937 16 H 2.142497 1.097662 2.148312 2.845322 4.234455 17 O 2.432934 1.431800 2.365591 2.882049 4.268650 18 H 2.594322 1.960832 3.212878 3.766848 5.200801 19 H 1.091890 2.153196 2.755912 4.178477 5.099826 20 H 1.093421 2.169088 3.470788 4.732513 5.961714 21 H 1.091966 2.162626 2.781478 4.232174 5.162989 6 7 8 9 10 6 H 0.000000 7 H 1.767899 0.000000 8 H 1.767196 1.768034 0.000000 9 C 2.754909 3.467521 2.764841 0.000000 10 H 2.499762 3.723090 3.041957 1.092593 0.000000 11 H 3.171684 3.803340 2.617068 1.095069 1.766640 12 H 3.736292 4.324132 3.795326 1.091299 1.761030 13 H 2.491624 2.496173 3.058374 2.139173 2.515366 14 H 3.702580 2.473404 3.084125 3.474181 4.301953 15 H 3.739946 3.045017 2.537375 2.798796 3.770797 16 H 4.967576 4.743517 4.419785 2.751597 3.787112 17 O 4.922144 4.429092 4.884229 3.490556 4.299841 18 H 5.824701 5.394217 5.781275 4.147152 4.945380 19 H 6.087838 4.940345 5.339362 5.062506 6.069439 20 H 6.863799 6.083657 6.162646 5.131834 6.171376 21 H 6.172769 5.294856 5.088258 4.684259 5.772369 11 12 13 14 15 11 H 0.000000 12 H 1.770891 0.000000 13 H 3.055773 2.465930 0.000000 14 H 3.769535 3.829080 2.456631 0.000000 15 H 2.583718 3.237246 3.040668 1.763153 0.000000 16 H 2.907213 2.238140 3.205521 3.039339 2.453519 17 O 4.150803 3.057212 2.533812 2.637946 3.313125 18 H 4.768860 3.504451 3.410764 3.516407 4.051835 19 H 5.244575 4.938162 4.328559 2.471131 3.097199 20 H 5.266618 4.669712 4.883800 3.697705 3.744334 21 H 4.519138 4.551030 4.742136 3.048737 2.554999 16 17 18 19 20 16 H 0.000000 17 O 2.073650 0.000000 18 H 2.317139 0.965988 0.000000 19 H 3.051342 2.689525 2.957241 0.000000 20 H 2.490173 2.713983 2.462796 1.772064 0.000000 21 H 2.481510 3.377961 3.590117 1.776127 1.766563 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504485 -0.688355 0.484046 2 6 0 1.273167 0.158890 0.203987 3 6 0 0.017588 -0.688965 0.098602 4 6 0 -1.259015 0.075079 -0.255255 5 6 0 -2.430438 -0.898683 -0.361841 6 1 0 -3.346603 -0.383858 -0.660719 7 1 0 -2.228633 -1.682351 -1.096064 8 1 0 -2.617370 -1.381822 0.602320 9 6 0 -1.571269 1.172694 0.758738 10 1 0 -2.521501 1.657582 0.522725 11 1 0 -1.652412 0.753787 1.767256 12 1 0 -0.802475 1.947098 0.772435 13 1 0 -1.105209 0.542599 -1.231697 14 1 0 0.195814 -1.461064 -0.659242 15 1 0 -0.126936 -1.206218 1.055283 16 1 0 1.153191 0.886523 1.017016 17 8 0 1.402241 0.853516 -1.041359 18 1 0 2.181197 1.422416 -0.989264 19 1 0 2.642485 -1.419714 -0.314886 20 1 0 3.403469 -0.068741 0.543011 21 1 0 2.399954 -1.218328 1.433041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761460 1.4274432 1.3205246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.3115555273 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 8.39D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151919/Gau-9524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002778 0.000044 0.000873 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -310.316024628 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 266 NOA= 22 NOB= 22 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.80062683D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 8 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 9 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 10 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 11 to 11 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 12 to 12 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 13 to 13 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 14 to 14 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 15 to 15 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 16 to 16 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 17 to 17 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 18 to 18 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 19 to 19 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 20 to 20 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 21 to 21 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 22 to 22 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 23 to 23 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 24 to 24 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 25 to 25 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 26 to 26 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 27 to 27 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 28 to 28 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 22: I= 29 to 29 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4585866355D-01 E2= -0.1403768769D+00 alpha-beta T2 = 0.2769141748D+00 E2= -0.8995762005D+00 beta-beta T2 = 0.4585866355D-01 E2= -0.1403768769D+00 ANorm= 0.1169885252D+01 E2 = -0.1180329954D+01 EUMP2 = -0.31149635458195D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-03 Max=2.49D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.01D-04 Max=5.66D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=1.79D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.69D-05 Max=4.95D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.85D-05 Max=3.07D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.41D-06 Max=4.38D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.39D-06 Max=1.50D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.71D-07 Max=3.05D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.56D-08 Max=8.51D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.20D-08 Max=1.99D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.34D-09 Max=5.49D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.78D-09 Max=1.74D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.38D-10 Max=4.81D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.99D-11 Max=8.01D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000183201 -0.000300579 0.000433876 2 6 0.000693806 0.001419212 -0.001224153 3 6 -0.000286712 -0.000137406 -0.000170748 4 6 -0.000259592 0.000140513 0.000061191 5 6 -0.000063002 -0.000057077 -0.000297375 6 1 -0.000094360 -0.000029382 0.000306814 7 1 0.000207316 -0.000311743 -0.000203580 8 1 0.000112490 0.000358331 -0.000122559 9 6 -0.000168162 0.000099540 -0.000139755 10 1 0.000192655 -0.000058090 0.000371403 11 1 0.000226083 0.000328519 -0.000117921 12 1 -0.000370039 -0.000175988 -0.000253526 13 1 -0.000344968 -0.000470650 0.000172821 14 1 0.000091553 -0.000315633 -0.000089619 15 1 0.000208199 0.000462252 -0.000215116 16 1 -0.000018877 0.000115119 0.000530163 17 8 -0.001051630 -0.001456669 0.001533845 18 1 0.000542726 0.000016529 -0.000348748 19 1 0.000119263 -0.000235836 -0.000065308 20 1 -0.000251388 0.000064007 0.000116106 21 1 0.000331437 0.000545035 -0.000277811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533845 RMS 0.000461643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826149 RMS 0.000297583 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-04 DEPred=-1.74D-04 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3163D-01 Trust test= 9.39D-01 RLast= 1.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00226 0.00238 0.00253 0.00268 0.00286 Eigenvalues --- 0.01424 0.03220 0.03525 0.04224 0.04604 Eigenvalues --- 0.04752 0.04803 0.05035 0.05356 0.05381 Eigenvalues --- 0.05482 0.05499 0.05519 0.05603 0.07420 Eigenvalues --- 0.08711 0.12480 0.15291 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16027 0.16172 0.16450 0.16802 0.17540 Eigenvalues --- 0.19768 0.23189 0.28309 0.28441 0.28549 Eigenvalues --- 0.28758 0.31395 0.31721 0.31857 0.32007 Eigenvalues --- 0.32036 0.32124 0.32139 0.32144 0.32157 Eigenvalues --- 0.32165 0.32180 0.32231 0.32762 0.34017 Eigenvalues --- 0.43335 0.59409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.72809221D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95738 0.04262 Iteration 1 RMS(Cart)= 0.00704594 RMS(Int)= 0.00002966 Iteration 2 RMS(Cart)= 0.00003845 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87363 -0.00021 0.00017 -0.00142 -0.00125 2.87238 R2 2.06337 0.00027 0.00005 0.00056 0.00061 2.06398 R3 2.06627 0.00019 0.00006 0.00028 0.00034 2.06661 R4 2.06352 0.00070 0.00018 0.00129 0.00147 2.06499 R5 2.86992 -0.00076 -0.00055 -0.00037 -0.00092 2.86901 R6 2.07428 0.00027 0.00017 0.00009 0.00026 2.07454 R7 2.70571 0.00183 -0.00024 0.00498 0.00474 2.71045 R8 2.88992 -0.00025 -0.00029 0.00032 0.00003 2.88995 R9 2.07201 0.00033 0.00007 0.00067 0.00074 2.07275 R10 2.07326 0.00055 0.00001 0.00156 0.00157 2.07483 R11 2.88566 0.00007 -0.00004 0.00035 0.00032 2.88598 R12 2.88481 0.00014 -0.00013 0.00097 0.00085 2.88566 R13 2.06635 0.00060 0.00015 0.00116 0.00131 2.06767 R14 2.06468 0.00030 0.00007 0.00058 0.00065 2.06533 R15 2.06486 0.00042 0.00011 0.00080 0.00090 2.06576 R16 2.06834 0.00039 0.00006 0.00087 0.00093 2.06927 R17 2.06470 0.00039 0.00008 0.00083 0.00091 2.06561 R18 2.06938 0.00041 0.00004 0.00104 0.00107 2.07045 R19 2.06226 0.00041 0.00014 0.00062 0.00076 2.06302 R20 1.82545 -0.00039 -0.00021 0.00026 0.00005 1.82551 A1 1.91853 0.00001 0.00001 0.00014 0.00015 1.91869 A2 1.93900 -0.00030 -0.00026 -0.00101 -0.00126 1.93774 A3 1.93152 0.00010 0.00061 -0.00179 -0.00119 1.93034 A4 1.89137 0.00013 -0.00009 0.00103 0.00094 1.89231 A5 1.89960 -0.00001 -0.00020 0.00121 0.00102 1.90061 A6 1.88270 0.00007 -0.00009 0.00052 0.00043 1.88313 A7 1.95107 -0.00023 -0.00035 0.00026 -0.00009 1.95097 A8 1.89803 0.00019 -0.00031 0.00443 0.00412 1.90216 A9 1.93638 0.00039 0.00043 0.00051 0.00094 1.93732 A10 1.90828 0.00002 -0.00020 -0.00008 -0.00029 1.90799 A11 1.85982 -0.00025 0.00004 -0.00266 -0.00262 1.85720 A12 1.90974 -0.00012 0.00041 -0.00270 -0.00230 1.90744 A13 2.01228 -0.00083 -0.00046 -0.00223 -0.00269 2.00959 A14 1.88252 0.00025 0.00007 0.00035 0.00042 1.88295 A15 1.88768 0.00019 0.00003 0.00029 0.00032 1.88800 A16 1.90453 0.00021 0.00007 0.00030 0.00037 1.90490 A17 1.90430 0.00030 0.00020 0.00069 0.00089 1.90519 A18 1.86724 -0.00009 0.00013 0.00080 0.00093 1.86817 A19 1.91552 -0.00023 0.00000 -0.00195 -0.00194 1.91357 A20 1.95657 -0.00015 -0.00012 -0.00120 -0.00132 1.95525 A21 1.87844 0.00012 0.00023 -0.00036 -0.00013 1.87832 A22 1.92618 0.00029 0.00004 0.00115 0.00118 1.92736 A23 1.89465 0.00003 -0.00014 0.00214 0.00200 1.89665 A24 1.89072 -0.00006 -0.00001 0.00033 0.00033 1.89105 A25 1.94108 -0.00016 -0.00009 -0.00064 -0.00073 1.94034 A26 1.94182 0.00006 0.00009 0.00011 0.00020 1.94202 A27 1.92945 -0.00010 0.00014 -0.00122 -0.00109 1.92836 A28 1.88494 0.00007 -0.00016 0.00120 0.00104 1.88598 A29 1.88153 0.00010 0.00001 0.00030 0.00031 1.88184 A30 1.88271 0.00004 0.00000 0.00034 0.00034 1.88305 A31 1.93211 -0.00010 0.00004 -0.00070 -0.00066 1.93145 A32 1.93033 0.00000 0.00008 -0.00038 -0.00030 1.93003 A33 1.95461 -0.00031 0.00000 -0.00180 -0.00180 1.95281 A34 1.87996 0.00003 0.00006 -0.00017 -0.00011 1.87986 A35 1.87598 0.00023 -0.00014 0.00214 0.00200 1.87798 A36 1.88820 0.00016 -0.00005 0.00107 0.00102 1.88922 A37 1.88757 -0.00053 0.00010 -0.00354 -0.00344 1.88413 D1 1.03363 -0.00003 0.00066 0.00243 0.00309 1.03672 D2 -3.14095 -0.00003 -0.00002 0.00545 0.00543 -3.13552 D3 -1.03973 0.00018 0.00056 0.00527 0.00583 -1.03390 D4 3.12698 -0.00005 0.00039 0.00316 0.00355 3.13053 D5 -1.04761 -0.00005 -0.00029 0.00618 0.00589 -1.04172 D6 1.05362 0.00016 0.00029 0.00600 0.00629 1.05991 D7 -1.06519 -0.00009 0.00051 0.00197 0.00248 -1.06271 D8 1.04341 -0.00009 -0.00017 0.00500 0.00483 1.04824 D9 -3.13855 0.00012 0.00041 0.00482 0.00523 -3.13332 D10 -3.08787 -0.00001 -0.00068 0.00374 0.00306 -3.08481 D11 -0.95500 -0.00010 -0.00085 0.00289 0.00204 -0.95296 D12 1.05881 0.00003 -0.00064 0.00415 0.00351 1.06231 D13 1.09268 -0.00010 0.00007 -0.00193 -0.00186 1.09083 D14 -3.05763 -0.00020 -0.00011 -0.00278 -0.00288 -3.06051 D15 -1.04383 -0.00007 0.00011 -0.00152 -0.00141 -1.04524 D16 -0.96962 0.00017 -0.00033 0.00279 0.00246 -0.96716 D17 1.16325 0.00008 -0.00051 0.00194 0.00144 1.16469 D18 -3.10613 0.00020 -0.00030 0.00320 0.00291 -3.10322 D19 -1.04409 0.00004 -0.00095 0.01671 0.01576 -1.02832 D20 3.11152 0.00025 -0.00080 0.01779 0.01699 3.12852 D21 1.05018 0.00044 -0.00079 0.02079 0.01999 1.07016 D22 3.11724 -0.00002 -0.00119 0.01098 0.00979 3.12703 D23 -1.01894 0.00008 -0.00123 0.01022 0.00900 -1.00994 D24 1.05845 0.00000 -0.00116 0.00969 0.00854 1.06699 D25 0.99621 0.00006 -0.00101 0.01183 0.01082 1.00704 D26 -3.13997 0.00017 -0.00105 0.01108 0.01003 -3.12994 D27 -1.06258 0.00008 -0.00098 0.01055 0.00957 -1.05301 D28 -1.03834 -0.00012 -0.00132 0.01032 0.00900 -1.02934 D29 1.10866 -0.00002 -0.00136 0.00957 0.00821 1.11687 D30 -3.09713 -0.00010 -0.00129 0.00904 0.00775 -3.08938 D31 -3.09450 -0.00007 -0.00031 0.00470 0.00439 -3.09011 D32 -0.99236 -0.00005 -0.00051 0.00586 0.00535 -0.98701 D33 1.09915 -0.00003 -0.00036 0.00555 0.00519 1.10434 D34 1.02386 0.00008 -0.00019 0.00679 0.00660 1.03047 D35 3.12600 0.00010 -0.00038 0.00794 0.00756 3.13356 D36 -1.06568 0.00012 -0.00023 0.00763 0.00740 -1.05828 D37 -1.04580 -0.00003 -0.00012 0.00441 0.00429 -1.04151 D38 1.05633 -0.00001 -0.00031 0.00557 0.00526 1.06159 D39 -3.13534 0.00000 -0.00016 0.00526 0.00510 -3.13025 D40 -3.07387 0.00008 -0.00027 0.00100 0.00073 -3.07314 D41 -0.99153 0.00006 -0.00012 0.00010 -0.00003 -0.99156 D42 1.11604 0.00006 -0.00013 -0.00003 -0.00016 1.11589 D43 -0.93290 -0.00011 -0.00033 -0.00152 -0.00185 -0.93475 D44 1.14944 -0.00013 -0.00018 -0.00243 -0.00261 1.14684 D45 -3.02617 -0.00013 -0.00018 -0.00255 -0.00273 -3.02890 D46 1.13916 0.00006 -0.00048 0.00195 0.00147 1.14063 D47 -3.06168 0.00004 -0.00033 0.00105 0.00071 -3.06097 D48 -0.95411 0.00004 -0.00034 0.00092 0.00059 -0.95352 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.017807 0.001800 NO RMS Displacement 0.007047 0.001200 NO Predicted change in Energy=-2.270100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018830 0.017753 0.024030 2 6 0 0.020472 0.030804 1.543971 3 6 0 1.430006 -0.014290 2.106242 4 6 0 1.519236 -0.082920 3.631390 5 6 0 2.984482 -0.143774 4.057619 6 1 0 3.076284 -0.245906 5.141881 7 1 0 3.497851 -0.989635 3.592903 8 1 0 3.508028 0.771304 3.761677 9 6 0 0.818279 1.097634 4.299792 10 1 0 0.954601 1.063764 5.383801 11 1 0 1.233987 2.045761 3.941099 12 1 0 -0.255349 1.098580 4.101971 13 1 0 1.022912 -1.004146 3.951073 14 1 0 1.936249 -0.887373 1.676676 15 1 0 1.968052 0.875409 1.753479 16 1 0 -0.481129 0.942478 1.893845 17 8 0 -0.661944 -1.116509 2.068592 18 1 0 -1.567785 -1.103308 1.733235 19 1 0 0.509487 -0.887161 -0.341094 20 1 0 -1.002090 0.039246 -0.367412 21 1 0 0.547385 0.889893 -0.368519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519998 0.000000 3 C 2.515562 1.518213 0.000000 4 C 3.908247 2.572264 1.529297 0.000000 5 C 5.009094 3.890277 2.498206 1.527193 0.000000 6 H 5.967406 4.728584 3.461066 2.175441 1.092924 7 H 5.084808 4.163122 2.727167 2.176816 1.093155 8 H 5.168399 4.198763 2.770524 2.168403 1.095012 9 C 4.481897 3.060910 2.534215 1.527027 2.508421 10 H 5.540483 4.084592 3.482902 2.169019 2.708750 11 H 4.575244 3.358407 2.765671 2.169924 2.805686 12 H 4.227643 2.785603 2.839337 2.183241 3.470146 13 H 4.180206 2.805378 2.132825 1.094162 2.144609 14 H 2.688306 2.128583 1.096851 2.154518 2.705664 15 H 2.743362 2.133148 1.097952 2.155546 2.716786 16 H 2.145060 1.097800 2.147780 2.841121 4.227567 17 O 2.435207 1.434310 2.364860 2.875446 4.266013 18 H 2.587568 1.960763 3.211207 3.764822 5.200635 19 H 1.092213 2.152967 2.756576 4.176964 5.101657 20 H 1.093602 2.167738 3.469426 4.728892 5.958787 21 H 1.092746 2.161779 2.778670 4.229672 5.157384 6 7 8 9 10 6 H 0.000000 7 H 1.769233 0.000000 8 H 1.768073 1.769038 0.000000 9 C 2.759130 3.469364 2.762392 0.000000 10 H 2.505055 3.727182 3.039212 1.093072 0.000000 11 H 3.176110 3.802624 2.612986 1.095636 1.767417 12 H 3.740164 4.325078 3.792877 1.091701 1.763031 13 H 2.491844 2.500763 3.060048 2.140317 2.516670 14 H 3.703890 2.474062 3.093369 3.474312 4.302713 15 H 3.737217 3.033505 2.532830 2.802689 3.773830 16 H 4.961571 4.738369 4.408115 2.738817 3.775689 17 O 4.917052 4.432101 4.880476 3.474442 4.284556 18 H 5.824207 5.397403 5.778636 4.138196 4.938144 19 H 6.087912 4.941371 5.345511 5.056934 6.064541 20 H 6.860521 6.082118 6.158446 5.120226 6.160740 21 H 6.168458 5.284954 5.083109 4.680776 5.769336 11 12 13 14 15 11 H 0.000000 12 H 1.772330 0.000000 13 H 3.057218 2.465396 0.000000 14 H 3.771480 3.824809 2.453712 0.000000 15 H 2.587326 3.241717 3.042274 1.764741 0.000000 16 H 2.889656 2.225122 3.206816 3.039611 2.454117 17 O 4.135310 3.034233 2.528854 2.637558 3.314198 18 H 4.758280 3.490231 3.411796 3.511138 4.051898 19 H 5.240621 4.926355 4.324348 2.471244 3.101822 20 H 5.252562 4.653514 4.882480 3.697399 3.744207 21 H 4.514450 4.546780 4.740504 3.044740 2.553699 16 17 18 19 20 16 H 0.000000 17 O 2.074285 0.000000 18 H 2.322037 0.966016 0.000000 19 H 3.053498 2.689134 2.943573 0.000000 20 H 2.490082 2.717643 2.457267 1.773073 0.000000 21 H 2.485738 3.380478 3.586665 1.777669 1.767618 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503069 -0.691437 0.478920 2 6 0 1.270860 0.155941 0.206877 3 6 0 0.017135 -0.692821 0.093976 4 6 0 -1.257947 0.075135 -0.256963 5 6 0 -2.431261 -0.897165 -0.358386 6 1 0 -3.346523 -0.381316 -0.659513 7 1 0 -2.230851 -1.685717 -1.088461 8 1 0 -2.618362 -1.374296 0.609287 9 6 0 -1.562557 1.173990 0.758685 10 1 0 -2.512550 1.661926 0.525794 11 1 0 -1.641898 0.754592 1.767757 12 1 0 -0.789367 1.944633 0.768684 13 1 0 -1.104745 0.542377 -1.234411 14 1 0 0.196974 -1.459427 -0.669604 15 1 0 -0.128753 -1.216766 1.047757 16 1 0 1.147458 0.879274 1.023409 17 8 0 1.396075 0.861076 -1.035842 18 1 0 2.182961 1.418995 -0.983651 19 1 0 2.644118 -1.413425 -0.328401 20 1 0 3.399905 -0.069305 0.546764 21 1 0 2.397229 -1.232019 1.422669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744699 1.4320623 1.3224004 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.4200476288 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 8.30D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151919/Gau-9524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001383 -0.000472 0.000352 Ang= -0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -310.315800235 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 266 NOA= 22 NOB= 22 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.78595447D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 8 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 9 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 10 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 11 to 11 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 12 to 12 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 13 to 13 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 14 to 14 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 15 to 15 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 16 to 16 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 17 to 17 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 18 to 18 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 19 to 19 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 20 to 20 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 21 to 21 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 22 to 22 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 23 to 23 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 24 to 24 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 25 to 25 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 26 to 26 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 27 to 27 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 28 to 28 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 22: I= 29 to 29 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4588694157D-01 E2= -0.1404101759D+00 alpha-beta T2 = 0.2770833434D+00 E2= -0.8997632457D+00 beta-beta T2 = 0.4588694157D-01 E2= -0.1404101759D+00 ANorm= 0.1169981721D+01 E2 = -0.1180583597D+01 EUMP2 = -0.31149638383258D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=2.49D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.02D-04 Max=5.75D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=1.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.73D-05 Max=5.00D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.86D-05 Max=3.07D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.45D-06 Max=4.43D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.41D-06 Max=1.51D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.74D-07 Max=3.10D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.62D-08 Max=8.87D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.21D-08 Max=2.03D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.42D-09 Max=5.60D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.80D-09 Max=1.78D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.41D-10 Max=4.80D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.04D-11 Max=7.89D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000030544 0.000049069 0.000293006 2 6 0.000561071 0.000224728 -0.000290271 3 6 -0.000148925 0.000088084 -0.000257968 4 6 -0.000125001 0.000158548 -0.000139149 5 6 -0.000123418 0.000010173 -0.000018707 6 1 0.000036074 -0.000037862 0.000079553 7 1 0.000053618 -0.000079298 0.000002148 8 1 0.000009001 0.000041075 -0.000022791 9 6 0.000090775 -0.000004366 -0.000028402 10 1 0.000017859 -0.000003215 0.000071337 11 1 0.000028935 0.000021945 -0.000016306 12 1 -0.000052478 -0.000082629 0.000027421 13 1 -0.000032035 -0.000051954 0.000102719 14 1 0.000018405 -0.000040291 -0.000006548 15 1 -0.000014410 0.000027886 0.000014302 16 1 0.000044636 0.000048623 0.000047322 17 8 -0.000722125 -0.000372160 0.000604003 18 1 0.000386540 -0.000130753 -0.000206632 19 1 0.000035672 0.000017045 -0.000002061 20 1 -0.000090606 0.000042131 -0.000063500 21 1 0.000056957 0.000073220 -0.000189476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722125 RMS 0.000181533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707293 RMS 0.000098285 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.93D-05 DEPred=-2.27D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 8.4853D-01 1.4752D-01 Trust test= 1.29D+00 RLast= 4.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00232 0.00237 0.00255 0.00274 0.00290 Eigenvalues --- 0.00848 0.03235 0.03575 0.04458 0.04721 Eigenvalues --- 0.04766 0.04832 0.05030 0.05377 0.05407 Eigenvalues --- 0.05494 0.05526 0.05538 0.05608 0.07659 Eigenvalues --- 0.08690 0.12462 0.15416 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16102 0.16239 0.16660 0.16871 0.17535 Eigenvalues --- 0.19754 0.23625 0.28091 0.28530 0.28613 Eigenvalues --- 0.28836 0.31459 0.31725 0.31858 0.32008 Eigenvalues --- 0.32048 0.32104 0.32134 0.32143 0.32154 Eigenvalues --- 0.32165 0.32180 0.32221 0.33046 0.34263 Eigenvalues --- 0.39380 0.59160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.27234029D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42071 -0.38616 -0.03456 Iteration 1 RMS(Cart)= 0.00576130 RMS(Int)= 0.00006405 Iteration 2 RMS(Cart)= 0.00006619 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.00004 -0.00067 -0.00048 -0.00115 2.87123 R2 2.06398 0.00000 0.00022 -0.00018 0.00004 2.06402 R3 2.06661 0.00011 0.00009 0.00028 0.00037 2.06698 R4 2.06499 0.00015 0.00047 0.00031 0.00078 2.06577 R5 2.86901 -0.00030 0.00006 -0.00084 -0.00079 2.86822 R6 2.07454 0.00004 -0.00003 -0.00017 -0.00020 2.07434 R7 2.71045 0.00071 0.00219 0.00263 0.00482 2.71527 R8 2.88995 0.00005 0.00025 0.00057 0.00082 2.89077 R9 2.07275 0.00004 0.00025 -0.00001 0.00025 2.07299 R10 2.07483 0.00001 0.00065 -0.00008 0.00058 2.07540 R11 2.88598 -0.00001 0.00016 -0.00007 0.00009 2.88607 R12 2.88566 -0.00007 0.00046 -0.00023 0.00022 2.88589 R13 2.06767 0.00009 0.00043 0.00006 0.00049 2.06815 R14 2.06533 0.00009 0.00022 0.00017 0.00039 2.06571 R15 2.06576 0.00009 0.00029 0.00012 0.00041 2.06617 R16 2.06927 0.00004 0.00034 0.00001 0.00035 2.06962 R17 2.06561 0.00007 0.00032 0.00010 0.00042 2.06603 R18 2.07045 0.00004 0.00042 0.00000 0.00042 2.07087 R19 2.06302 0.00005 0.00021 -0.00009 0.00012 2.06313 R20 1.82551 -0.00029 0.00019 -0.00030 -0.00010 1.82540 A1 1.91869 -0.00004 0.00005 -0.00048 -0.00043 1.91826 A2 1.93774 0.00001 -0.00032 0.00047 0.00014 1.93788 A3 1.93034 0.00020 -0.00099 0.00099 0.00000 1.93033 A4 1.89231 0.00001 0.00047 0.00019 0.00066 1.89297 A5 1.90061 -0.00009 0.00059 -0.00057 0.00002 1.90063 A6 1.88313 -0.00010 0.00025 -0.00062 -0.00037 1.88276 A7 1.95097 -0.00002 0.00025 0.00045 0.00069 1.95167 A8 1.90216 -0.00004 0.00199 -0.00046 0.00153 1.90369 A9 1.93732 0.00006 0.00004 0.00042 0.00046 1.93778 A10 1.90799 0.00002 0.00004 -0.00003 0.00001 1.90800 A11 1.85720 -0.00001 -0.00113 0.00017 -0.00097 1.85623 A12 1.90744 -0.00001 -0.00130 -0.00056 -0.00186 1.90558 A13 2.00959 -0.00004 -0.00076 0.00031 -0.00045 2.00914 A14 1.88295 0.00000 0.00012 -0.00047 -0.00035 1.88260 A15 1.88800 0.00002 0.00011 0.00038 0.00049 1.88849 A16 1.90490 0.00000 0.00010 -0.00051 -0.00041 1.90449 A17 1.90519 0.00001 0.00021 0.00009 0.00031 1.90549 A18 1.86817 0.00001 0.00028 0.00019 0.00047 1.86863 A19 1.91357 -0.00004 -0.00082 -0.00013 -0.00095 1.91262 A20 1.95525 0.00008 -0.00046 0.00129 0.00083 1.95607 A21 1.87832 0.00003 -0.00024 0.00061 0.00037 1.87869 A22 1.92736 -0.00002 0.00047 -0.00032 0.00015 1.92751 A23 1.89665 -0.00001 0.00096 -0.00087 0.00009 1.89674 A24 1.89105 -0.00004 0.00014 -0.00063 -0.00049 1.89056 A25 1.94034 0.00004 -0.00024 0.00041 0.00018 1.94052 A26 1.94202 0.00003 0.00001 0.00009 0.00009 1.94212 A27 1.92836 -0.00003 -0.00057 -0.00037 -0.00094 1.92743 A28 1.88598 -0.00005 0.00057 -0.00034 0.00023 1.88621 A29 1.88184 0.00000 0.00012 0.00011 0.00023 1.88207 A30 1.88305 0.00000 0.00014 0.00009 0.00023 1.88328 A31 1.93145 0.00000 -0.00031 -0.00025 -0.00055 1.93089 A32 1.93003 0.00000 -0.00019 0.00006 -0.00013 1.92990 A33 1.95281 -0.00006 -0.00076 -0.00058 -0.00134 1.95147 A34 1.87986 0.00001 -0.00009 0.00003 -0.00007 1.87979 A35 1.87798 0.00001 0.00095 -0.00006 0.00089 1.87887 A36 1.88922 0.00006 0.00047 0.00084 0.00131 1.89053 A37 1.88413 -0.00012 -0.00153 -0.00115 -0.00268 1.88146 D1 1.03672 0.00001 0.00076 0.00083 0.00159 1.03831 D2 -3.13552 0.00000 0.00230 0.00078 0.00308 -3.13244 D3 -1.03390 -0.00001 0.00200 0.00005 0.00205 -1.03185 D4 3.13053 0.00001 0.00118 0.00105 0.00223 3.13275 D5 -1.04172 -0.00001 0.00271 0.00100 0.00371 -1.03800 D6 1.05991 -0.00001 0.00241 0.00027 0.00268 1.06259 D7 -1.06271 0.00002 0.00063 0.00123 0.00186 -1.06085 D8 1.04824 0.00000 0.00217 0.00117 0.00334 1.05158 D9 -3.13332 0.00000 0.00187 0.00044 0.00231 -3.13101 D10 -3.08481 -0.00001 0.00184 0.00592 0.00776 -3.07705 D11 -0.95296 -0.00004 0.00155 0.00511 0.00666 -0.94630 D12 1.06231 -0.00002 0.00200 0.00529 0.00728 1.06960 D13 1.09083 0.00003 -0.00084 0.00622 0.00538 1.09620 D14 -3.06051 0.00001 -0.00113 0.00541 0.00429 -3.05622 D15 -1.04524 0.00002 -0.00068 0.00559 0.00491 -1.04033 D16 -0.96716 0.00005 0.00131 0.00680 0.00810 -0.95906 D17 1.16469 0.00002 0.00102 0.00599 0.00701 1.17170 D18 -3.10322 0.00004 0.00146 0.00617 0.00763 -3.09559 D19 -1.02832 0.00021 0.00740 0.01944 0.02684 -1.00148 D20 3.12852 0.00020 0.00780 0.01854 0.02634 -3.12833 D21 1.07016 0.00019 0.00905 0.01877 0.02782 1.09799 D22 3.12703 -0.00003 0.00508 -0.00838 -0.00330 3.12374 D23 -1.00994 -0.00004 0.00478 -0.00800 -0.00322 -1.01316 D24 1.06699 -0.00001 0.00453 -0.00762 -0.00309 1.06390 D25 1.00704 -0.00001 0.00537 -0.00760 -0.00222 1.00481 D26 -3.12994 -0.00001 0.00507 -0.00721 -0.00214 -3.13208 D27 -1.05301 0.00001 0.00482 -0.00684 -0.00202 -1.05502 D28 -1.02934 -0.00002 0.00486 -0.00759 -0.00273 -1.03207 D29 1.11687 -0.00002 0.00455 -0.00720 -0.00265 1.11422 D30 -3.08938 0.00000 0.00430 -0.00683 -0.00252 -3.09191 D31 -3.09011 0.00003 0.00210 -0.00036 0.00174 -3.08837 D32 -0.98701 0.00001 0.00267 -0.00045 0.00222 -0.98479 D33 1.10434 0.00002 0.00248 -0.00053 0.00195 1.10629 D34 1.03047 -0.00004 0.00293 -0.00168 0.00125 1.03171 D35 3.13356 -0.00005 0.00349 -0.00177 0.00172 3.13528 D36 -1.05828 -0.00005 0.00330 -0.00185 0.00146 -1.05682 D37 -1.04151 0.00003 0.00190 -0.00020 0.00170 -1.03981 D38 1.06159 0.00001 0.00246 -0.00029 0.00218 1.06376 D39 -3.13025 0.00002 0.00228 -0.00037 0.00191 -3.12834 D40 -3.07314 0.00003 0.00053 0.00884 0.00937 -3.06378 D41 -0.99156 0.00003 0.00009 0.00875 0.00884 -0.98271 D42 1.11589 0.00006 0.00004 0.00947 0.00951 1.12540 D43 -0.93475 0.00002 -0.00051 0.00934 0.00883 -0.92592 D44 1.14684 0.00002 -0.00095 0.00925 0.00830 1.15514 D45 -3.02890 0.00005 -0.00100 0.00997 0.00897 -3.01993 D46 1.14063 -0.00003 0.00101 0.00772 0.00872 1.14936 D47 -3.06097 -0.00003 0.00057 0.00763 0.00820 -3.05277 D48 -0.95352 0.00000 0.00052 0.00835 0.00887 -0.94465 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.024870 0.001800 NO RMS Displacement 0.005763 0.001200 NO Predicted change in Energy=-1.178570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018413 0.014377 0.024093 2 6 0 0.020901 0.034814 1.543344 3 6 0 1.429903 -0.009468 2.105890 4 6 0 1.518003 -0.081498 3.631383 5 6 0 2.983303 -0.145868 4.057084 6 1 0 3.075405 -0.252267 5.141117 7 1 0 3.495795 -0.990472 3.588621 8 1 0 3.507138 0.770267 3.764251 9 6 0 0.818904 1.098489 4.302995 10 1 0 0.963236 1.066029 5.386235 11 1 0 1.230400 2.047169 3.940253 12 1 0 -0.256019 1.095326 4.112003 13 1 0 1.019943 -1.002727 3.949234 14 1 0 1.936988 -0.881634 1.675124 15 1 0 1.967496 0.881683 1.755159 16 1 0 -0.480277 0.947587 1.890618 17 8 0 -0.663388 -1.111115 2.075470 18 1 0 -1.561593 -1.110036 1.720074 19 1 0 0.506260 -0.893917 -0.336438 20 1 0 -1.002755 0.037660 -0.367143 21 1 0 0.549789 0.883204 -0.373116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519390 0.000000 3 C 2.515304 1.517796 0.000000 4 C 3.907750 2.571916 1.529732 0.000000 5 C 5.008120 3.889390 2.497761 1.527242 0.000000 6 H 5.966593 4.728253 3.461102 2.175766 1.093129 7 H 5.080135 4.160440 2.725577 2.177091 1.093372 8 H 5.170237 4.198472 2.770027 2.167906 1.095197 9 C 4.486100 3.063314 2.535381 1.527145 2.508689 10 H 5.545379 4.088913 3.483552 2.168891 2.704812 11 H 4.575748 3.355240 2.763050 2.170102 2.809934 12 H 4.237307 2.792737 2.843834 2.182445 3.469407 13 H 4.176637 2.804083 2.133670 1.094420 2.144906 14 H 2.685083 2.128058 1.096981 2.154696 2.703675 15 H 2.747314 2.133374 1.098257 2.156381 2.717827 16 H 2.145574 1.097695 2.147344 2.842957 4.229138 17 O 2.437157 1.436859 2.365675 2.870443 4.261085 18 H 2.576252 1.961174 3.210787 3.767613 5.200703 19 H 1.092234 2.152137 2.756871 4.174597 5.098858 20 H 1.093797 2.167450 3.469285 4.728280 5.957862 21 H 1.093159 2.161552 2.777937 4.231324 5.158260 6 7 8 9 10 6 H 0.000000 7 H 1.769722 0.000000 8 H 1.768539 1.769514 0.000000 9 C 2.760215 3.469847 2.761264 0.000000 10 H 2.501849 3.724845 3.031459 1.093295 0.000000 11 H 3.183320 3.805644 2.616293 1.095858 1.767732 12 H 3.738110 4.324418 3.793144 1.091763 1.763833 13 H 2.491726 2.502006 3.060043 2.140250 2.519511 14 H 3.702054 2.470465 3.091699 3.475156 4.302781 15 H 3.738718 3.033521 2.533646 2.803165 3.771900 16 H 4.964702 4.737979 4.409243 2.744122 3.783794 17 O 4.910639 4.427526 4.876973 3.470073 4.283343 18 H 5.825895 5.392860 5.779812 4.149196 4.954872 19 H 6.084064 4.934849 5.347002 5.058831 6.066235 20 H 6.859765 6.078000 6.159892 5.123865 6.166362 21 H 6.170477 5.280622 5.086892 4.688794 5.777065 11 12 13 14 15 11 H 0.000000 12 H 1.773399 0.000000 13 H 3.057162 2.460975 0.000000 14 H 3.769345 3.828319 2.455038 0.000000 15 H 2.583854 3.247210 3.043488 1.765396 0.000000 16 H 2.887300 2.237559 3.208159 3.039022 2.452404 17 O 4.127784 3.030148 2.521179 2.641002 3.315930 18 H 4.763650 3.505634 3.412477 3.506317 4.052486 19 H 5.240654 4.932219 4.317719 2.468505 3.108496 20 H 5.251549 4.662512 4.879019 3.695679 3.746856 21 H 4.519203 4.561865 4.739250 3.038792 2.557235 16 17 18 19 20 16 H 0.000000 17 O 2.075079 0.000000 18 H 2.330695 0.965961 0.000000 19 H 3.053551 2.689340 2.924375 0.000000 20 H 2.489666 2.720517 2.446627 1.773670 0.000000 21 H 2.487906 3.382999 3.579439 1.778032 1.767873 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504983 -0.690795 0.474462 2 6 0 1.271273 0.155617 0.209714 3 6 0 0.017993 -0.693231 0.098129 4 6 0 -1.256769 0.074514 -0.256313 5 6 0 -2.428644 -0.899307 -0.360469 6 1 0 -3.343659 -0.385041 -0.665771 7 1 0 -2.224551 -1.689243 -1.088350 8 1 0 -2.618108 -1.374526 0.607895 9 6 0 -1.565411 1.173792 0.757837 10 1 0 -2.519880 1.654252 0.526671 11 1 0 -1.638709 0.756029 1.768286 12 1 0 -0.796888 1.949229 0.762028 13 1 0 -1.101553 0.541854 -1.233685 14 1 0 0.198502 -1.461284 -0.664027 15 1 0 -0.128993 -1.215185 1.053182 16 1 0 1.149309 0.877557 1.027554 17 8 0 1.390639 0.866216 -1.033412 18 1 0 2.190751 1.405639 -0.989540 19 1 0 2.644661 -1.408598 -0.336848 20 1 0 3.401192 -0.067559 0.543596 21 1 0 2.402262 -1.236392 1.416146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3729486 1.4330350 1.3223816 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.3967530225 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 8.28D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151919/Gau-9524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000270 -0.000070 -0.000485 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -310.315688080 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 266 NOA= 22 NOB= 22 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.78809781D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 8 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 9 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 10 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 11 to 11 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 12 to 12 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 13 to 13 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 14 to 14 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 15 to 15 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 16 to 16 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 17 to 17 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 18 to 18 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 19 to 19 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 20 to 20 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 21 to 21 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 22 to 22 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 23 to 23 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 24 to 24 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 25 to 25 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 26 to 26 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 27 to 27 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 28 to 28 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 22: I= 29 to 29 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4590290907D-01 E2= -0.1404218113D+00 alpha-beta T2 = 0.2771884887D+00 E2= -0.8998645369D+00 beta-beta T2 = 0.4590290907D-01 E2= -0.1404218113D+00 ANorm= 0.1170040301D+01 E2 = -0.1180708159D+01 EUMP2 = -0.31149639623943D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=2.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.03D-04 Max=5.75D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=1.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.76D-05 Max=4.94D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.87D-05 Max=3.09D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.48D-06 Max=4.44D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.42D-06 Max=1.53D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.76D-07 Max=3.19D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.67D-08 Max=9.20D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-08 Max=2.09D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.52D-09 Max=5.70D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.82D-09 Max=1.82D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.43D-10 Max=4.84D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.12D-11 Max=7.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000066357 0.000184430 0.000099783 2 6 -0.000033747 -0.000632292 0.000637415 3 6 -0.000022560 -0.000008831 -0.000068048 4 6 0.000008100 0.000005424 -0.000170649 5 6 -0.000053539 0.000080641 -0.000007563 6 1 0.000030037 -0.000015728 -0.000064500 7 1 -0.000005747 0.000040942 0.000078701 8 1 0.000038903 -0.000081446 0.000040657 9 6 0.000198781 -0.000045730 -0.000139870 10 1 -0.000102110 0.000002009 -0.000071611 11 1 -0.000084977 -0.000082666 0.000056690 12 1 -0.000020395 0.000066720 0.000017348 13 1 0.000089518 0.000076682 -0.000015201 14 1 0.000033071 0.000051703 0.000054134 15 1 -0.000099445 -0.000140657 0.000090171 16 1 -0.000022263 0.000112478 -0.000012438 17 8 -0.000047733 0.000627374 -0.000237886 18 1 0.000194266 -0.000152423 -0.000093495 19 1 0.000018669 0.000046257 -0.000058248 20 1 0.000020678 0.000015554 -0.000069995 21 1 -0.000073150 -0.000150438 -0.000065396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637415 RMS 0.000162298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571294 RMS 0.000094360 Search for a local minimum. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.24D-05 DEPred=-1.18D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 8.4853D-01 1.7760D-01 Trust test= 1.05D+00 RLast= 5.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00222 0.00240 0.00259 0.00284 0.00326 Eigenvalues --- 0.00481 0.03329 0.03576 0.04501 0.04695 Eigenvalues --- 0.04761 0.04824 0.05065 0.05395 0.05407 Eigenvalues --- 0.05500 0.05532 0.05548 0.05610 0.07837 Eigenvalues --- 0.08702 0.12463 0.15765 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16090 0.16468 0.16820 0.17111 0.18103 Eigenvalues --- 0.19752 0.23734 0.28509 0.28550 0.28823 Eigenvalues --- 0.28894 0.31524 0.31832 0.31857 0.32012 Eigenvalues --- 0.32051 0.32123 0.32142 0.32147 0.32164 Eigenvalues --- 0.32171 0.32189 0.32314 0.33612 0.34629 Eigenvalues --- 0.47258 0.58877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.13583965D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89456 0.38552 -0.26221 -0.01787 Iteration 1 RMS(Cart)= 0.00454294 RMS(Int)= 0.00001886 Iteration 2 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87123 0.00009 -0.00030 -0.00005 -0.00035 2.87088 R2 2.06402 -0.00001 0.00015 -0.00011 0.00003 2.06406 R3 2.06698 0.00001 0.00003 0.00011 0.00014 2.06711 R4 2.06577 -0.00013 0.00025 -0.00023 0.00002 2.06579 R5 2.86822 -0.00006 0.00005 -0.00035 -0.00029 2.86793 R6 2.07434 0.00010 0.00002 0.00011 0.00013 2.07448 R7 2.71527 -0.00057 0.00092 0.00029 0.00121 2.71648 R8 2.89077 -0.00027 0.00004 -0.00040 -0.00036 2.89042 R9 2.07299 -0.00005 0.00015 -0.00013 0.00002 2.07301 R10 2.07540 -0.00019 0.00037 -0.00047 -0.00010 2.07531 R11 2.88607 0.00002 0.00009 0.00005 0.00014 2.88621 R12 2.88589 -0.00010 0.00027 -0.00031 -0.00005 2.88584 R13 2.06815 -0.00011 0.00025 -0.00028 -0.00003 2.06813 R14 2.06571 -0.00006 0.00011 -0.00009 0.00002 2.06574 R15 2.06617 -0.00007 0.00017 -0.00014 0.00002 2.06620 R16 2.06962 -0.00006 0.00020 -0.00015 0.00005 2.06967 R17 2.06603 -0.00008 0.00018 -0.00018 0.00000 2.06603 R18 2.07087 -0.00012 0.00024 -0.00029 -0.00005 2.07082 R19 2.06313 0.00002 0.00014 -0.00004 0.00011 2.06324 R20 1.82540 -0.00015 0.00011 -0.00023 -0.00011 1.82529 A1 1.91826 0.00005 0.00008 0.00000 0.00009 1.91834 A2 1.93788 0.00007 -0.00026 0.00065 0.00039 1.93827 A3 1.93033 0.00014 -0.00059 0.00082 0.00023 1.93056 A4 1.89297 -0.00005 0.00023 -0.00008 0.00015 1.89312 A5 1.90063 -0.00011 0.00037 -0.00078 -0.00042 1.90021 A6 1.88276 -0.00010 0.00020 -0.00066 -0.00047 1.88229 A7 1.95167 0.00000 0.00005 0.00033 0.00038 1.95205 A8 1.90369 -0.00005 0.00113 -0.00093 0.00019 1.90387 A9 1.93778 -0.00011 0.00003 -0.00042 -0.00039 1.93739 A10 1.90800 0.00000 0.00000 0.00018 0.00018 1.90818 A11 1.85623 0.00014 -0.00065 0.00098 0.00033 1.85656 A12 1.90558 0.00002 -0.00062 -0.00009 -0.00071 1.90487 A13 2.00914 -0.00013 -0.00051 -0.00026 -0.00077 2.00837 A14 1.88260 0.00011 0.00013 0.00094 0.00107 1.88367 A15 1.88849 0.00002 0.00002 -0.00032 -0.00030 1.88819 A16 1.90449 0.00003 0.00012 0.00034 0.00046 1.90495 A17 1.90549 -0.00001 0.00013 -0.00079 -0.00066 1.90483 A18 1.86863 -0.00002 0.00015 0.00013 0.00029 1.86892 A19 1.91262 0.00015 -0.00044 0.00072 0.00027 1.91289 A20 1.95607 -0.00018 -0.00041 -0.00032 -0.00073 1.95534 A21 1.87869 0.00001 -0.00017 0.00014 -0.00003 1.87865 A22 1.92751 0.00004 0.00030 0.00012 0.00042 1.92793 A23 1.89674 -0.00007 0.00061 -0.00039 0.00021 1.89695 A24 1.89056 0.00005 0.00014 -0.00028 -0.00013 1.89043 A25 1.94052 0.00002 -0.00019 0.00021 0.00002 1.94054 A26 1.94212 0.00003 0.00001 0.00010 0.00010 1.94222 A27 1.92743 0.00011 -0.00026 0.00040 0.00014 1.92757 A28 1.88621 -0.00005 0.00033 -0.00054 -0.00021 1.88600 A29 1.88207 -0.00005 0.00006 -0.00010 -0.00004 1.88203 A30 1.88328 -0.00005 0.00007 -0.00010 -0.00002 1.88326 A31 1.93089 0.00005 -0.00014 0.00015 0.00001 1.93090 A32 1.92990 0.00005 -0.00010 0.00028 0.00017 1.93007 A33 1.95147 0.00006 -0.00036 -0.00008 -0.00045 1.95102 A34 1.87979 -0.00002 -0.00005 0.00007 0.00002 1.87981 A35 1.87887 -0.00008 0.00052 -0.00042 0.00010 1.87897 A36 1.89053 -0.00007 0.00017 -0.00001 0.00016 1.89068 A37 1.88146 0.00008 -0.00072 -0.00023 -0.00095 1.88051 D1 1.03831 0.00003 0.00042 0.00012 0.00054 1.03885 D2 -3.13244 0.00000 0.00120 -0.00007 0.00114 -3.13130 D3 -1.03185 -0.00007 0.00118 -0.00105 0.00014 -1.03171 D4 3.13275 0.00004 0.00060 0.00044 0.00104 3.13379 D5 -1.03800 0.00001 0.00138 0.00025 0.00163 -1.03637 D6 1.06259 -0.00006 0.00136 -0.00073 0.00063 1.06322 D7 -1.06085 0.00005 0.00029 0.00057 0.00086 -1.05999 D8 1.05158 0.00002 0.00107 0.00038 0.00145 1.05303 D9 -3.13101 -0.00005 0.00105 -0.00060 0.00045 -3.13056 D10 -3.07705 -0.00006 0.00032 -0.00527 -0.00495 -3.08200 D11 -0.94630 -0.00003 0.00023 -0.00430 -0.00407 -0.95037 D12 1.06960 0.00002 0.00048 -0.00382 -0.00333 1.06627 D13 1.09620 -0.00001 -0.00112 -0.00443 -0.00555 1.09065 D14 -3.05622 0.00003 -0.00122 -0.00346 -0.00467 -3.06090 D15 -1.04033 0.00007 -0.00096 -0.00298 -0.00393 -1.04426 D16 -0.95906 -0.00011 -0.00003 -0.00496 -0.00499 -0.96405 D17 1.17170 -0.00008 -0.00012 -0.00398 -0.00411 1.16759 D18 -3.09559 -0.00003 0.00013 -0.00350 -0.00337 -3.09896 D19 -1.00148 0.00017 0.00198 0.01566 0.01765 -0.98384 D20 -3.12833 0.00015 0.00232 0.01488 0.01720 -3.11113 D21 1.09799 0.00006 0.00300 0.01418 0.01718 1.11516 D22 3.12374 0.00005 0.00359 0.00175 0.00534 3.12908 D23 -1.01316 0.00008 0.00337 0.00220 0.00557 -1.00759 D24 1.06390 0.00004 0.00320 0.00176 0.00496 1.06886 D25 1.00481 -0.00002 0.00369 0.00045 0.00414 1.00895 D26 -3.13208 0.00001 0.00347 0.00089 0.00437 -3.12771 D27 -1.05502 -0.00003 0.00330 0.00045 0.00375 -1.05127 D28 -1.03207 -0.00002 0.00336 0.00054 0.00390 -1.02817 D29 1.11422 0.00001 0.00315 0.00099 0.00414 1.11835 D30 -3.09191 -0.00003 0.00298 0.00054 0.00352 -3.08839 D31 -3.08837 -0.00004 0.00118 -0.00162 -0.00045 -3.08881 D32 -0.98479 -0.00008 0.00148 -0.00211 -0.00063 -0.98542 D33 1.10629 -0.00006 0.00140 -0.00190 -0.00050 1.10579 D34 1.03171 0.00006 0.00180 -0.00179 0.00001 1.03172 D35 3.13528 0.00002 0.00210 -0.00227 -0.00018 3.13511 D36 -1.05682 0.00004 0.00202 -0.00207 -0.00005 -1.05687 D37 -1.03981 0.00002 0.00107 -0.00128 -0.00021 -1.04002 D38 1.06376 -0.00002 0.00137 -0.00177 -0.00039 1.06337 D39 -3.12834 0.00000 0.00129 -0.00156 -0.00026 -3.12860 D40 -3.06378 -0.00009 -0.00067 -0.00193 -0.00260 -3.06638 D41 -0.98271 -0.00005 -0.00089 -0.00157 -0.00245 -0.98517 D42 1.12540 -0.00007 -0.00099 -0.00145 -0.00244 1.12296 D43 -0.92592 0.00001 -0.00131 -0.00115 -0.00246 -0.92838 D44 1.15514 0.00004 -0.00153 -0.00078 -0.00231 1.15282 D45 -3.01993 0.00003 -0.00163 -0.00066 -0.00230 -3.02223 D46 1.14936 -0.00002 -0.00031 -0.00173 -0.00203 1.14732 D47 -3.05277 0.00001 -0.00053 -0.00136 -0.00189 -3.05465 D48 -0.94465 0.00000 -0.00063 -0.00124 -0.00187 -0.94652 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.021394 0.001800 NO RMS Displacement 0.004541 0.001200 NO Predicted change in Energy=-5.377112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016510 0.017552 0.026554 2 6 0 0.021280 0.034723 1.545654 3 6 0 1.430652 -0.013826 2.106503 4 6 0 1.519177 -0.082427 3.631940 5 6 0 2.984609 -0.144017 4.057861 6 1 0 3.076830 -0.247489 5.142179 7 1 0 3.498133 -0.989341 3.591804 8 1 0 3.507560 0.771893 3.762661 9 6 0 0.818175 1.098334 4.300144 10 1 0 0.960161 1.067657 5.383746 11 1 0 1.229862 2.046671 3.936802 12 1 0 -0.256358 1.093952 4.106681 13 1 0 1.022017 -1.003398 3.951890 14 1 0 1.934964 -0.888311 1.677161 15 1 0 1.970571 0.875202 1.754124 16 1 0 -0.477927 0.947546 1.895845 17 8 0 -0.665612 -1.111256 2.076051 18 1 0 -1.558943 -1.115076 1.708753 19 1 0 0.501338 -0.891283 -0.336731 20 1 0 -1.005063 0.044958 -0.363558 21 1 0 0.549909 0.885538 -0.369814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519204 0.000000 3 C 2.515347 1.517642 0.000000 4 C 3.907277 2.570994 1.529542 0.000000 5 C 5.008708 3.889017 2.497906 1.527316 0.000000 6 H 5.967028 4.727687 3.461189 2.175856 1.093140 7 H 5.083949 4.162204 2.726211 2.177239 1.093384 8 H 5.168652 4.196748 2.770156 2.168091 1.095223 9 C 4.480439 3.058354 2.534579 1.527121 2.509098 10 H 5.540100 4.084043 3.483000 2.168875 2.706385 11 H 4.569419 3.350552 2.763324 2.170185 2.809432 12 H 4.228538 2.785303 2.841459 2.182149 3.469700 13 H 4.178713 2.805199 2.133469 1.094405 2.145119 14 H 2.688040 2.128726 1.096991 2.154875 2.706189 15 H 2.745618 2.132979 1.098205 2.155691 2.715564 16 H 2.145602 1.097765 2.147390 2.839594 4.225516 17 O 2.437199 1.437501 2.366348 2.872731 4.264650 18 H 2.568014 1.961057 3.210706 3.773570 5.206259 19 H 1.092252 2.152049 2.757344 4.176193 5.102694 20 H 1.093870 2.167620 3.469490 4.727792 5.958368 21 H 1.093171 2.161563 2.777896 4.229713 5.156749 6 7 8 9 10 6 H 0.000000 7 H 1.769606 0.000000 8 H 1.768541 1.769528 0.000000 9 C 2.760757 3.470203 2.761927 0.000000 10 H 2.503647 3.726071 3.033914 1.093295 0.000000 11 H 3.182356 3.805449 2.615968 1.095831 1.767725 12 H 3.739232 4.324513 3.793303 1.091819 1.763946 13 H 2.492076 2.502201 3.060292 2.140119 2.518592 14 H 3.704167 2.473774 3.094939 3.474768 4.302885 15 H 3.736731 3.031012 2.531251 2.803573 3.772549 16 H 4.960150 4.736757 4.404539 2.735557 3.774649 17 O 4.914581 4.432735 4.879167 3.468501 4.281547 18 H 5.833653 5.397750 5.783480 4.155139 4.961429 19 H 6.088192 4.942042 5.348696 5.055648 6.063977 20 H 6.860067 6.082223 6.157750 5.117022 6.159507 21 H 6.168561 5.282198 5.083106 4.682495 5.771042 11 12 13 14 15 11 H 0.000000 12 H 1.773522 0.000000 13 H 3.057179 2.461114 0.000000 14 H 3.770579 3.825418 2.453794 0.000000 15 H 2.585551 3.246781 3.042872 1.765551 0.000000 16 H 2.879258 2.226729 3.206764 3.039776 2.453663 17 O 4.126465 3.025540 2.525569 2.640419 3.316491 18 H 4.768467 3.510925 3.421329 3.501401 4.052251 19 H 5.236927 4.925360 4.321567 2.472055 3.106572 20 H 5.243553 4.652310 4.881721 3.698552 3.745435 21 H 4.511930 4.553297 4.740052 3.042208 2.555289 16 17 18 19 20 16 H 0.000000 17 O 2.075178 0.000000 18 H 2.336238 0.965900 0.000000 19 H 3.053629 2.689178 2.911846 0.000000 20 H 2.489466 2.720984 2.438634 1.773841 0.000000 21 H 2.488675 3.383332 3.573536 1.777793 1.767640 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.502965 -0.691304 0.476818 2 6 0 1.269642 0.154455 0.209258 3 6 0 0.016962 -0.694477 0.093736 4 6 0 -1.257471 0.075125 -0.257023 5 6 0 -2.431308 -0.896721 -0.358597 6 1 0 -3.346362 -0.380715 -0.660873 7 1 0 -2.230782 -1.686363 -1.087805 8 1 0 -2.618870 -1.372526 0.609877 9 6 0 -1.560801 1.174348 0.758751 10 1 0 -2.513843 1.658501 0.529404 11 1 0 -1.634145 0.755921 1.768893 12 1 0 -0.789290 1.946893 0.762321 13 1 0 -1.103966 0.542942 -1.234421 14 1 0 0.197120 -1.459830 -0.671226 15 1 0 -0.130341 -1.219548 1.046971 16 1 0 1.145235 0.876391 1.026827 17 8 0 1.392742 0.866336 -1.033514 18 1 0 2.201100 1.393404 -0.992047 19 1 0 2.645627 -1.408242 -0.334762 20 1 0 3.398769 -0.067803 0.549834 21 1 0 2.397877 -1.238272 1.417458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735673 1.4331974 1.3228030 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.4141487470 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 8.19D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151919/Gau-9524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 -0.000034 0.000558 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -310.315650074 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 266 NOA= 22 NOB= 22 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.77764562D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 8 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 9 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 10 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 11 to 11 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 12 to 12 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 13 to 13 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 14 to 14 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 15 to 15 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 16 to 16 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 17 to 17 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 18 to 18 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 19 to 19 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 20 to 20 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 21 to 21 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 22 to 22 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 23 to 23 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 24 to 24 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 25 to 25 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 26 to 26 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 27 to 27 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 28 to 28 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 22: I= 29 to 29 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4590725746D-01 E2= -0.1404300174D+00 alpha-beta T2 = 0.2772035677D+00 E2= -0.8998909035D+00 beta-beta T2 = 0.4590725746D-01 E2= -0.1404300174D+00 ANorm= 0.1170050462D+01 E2 = -0.1180750938D+01 EUMP2 = -0.31149640101270D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=2.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.04D-04 Max=5.91D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=1.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.77D-05 Max=4.93D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.88D-05 Max=3.10D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.49D-06 Max=4.41D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-06 Max=1.53D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.78D-07 Max=3.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.70D-08 Max=9.43D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.25D-08 Max=2.12D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.56D-09 Max=5.80D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.83D-09 Max=1.86D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.46D-10 Max=4.90D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.18D-11 Max=7.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000001890 0.000182529 -0.000023248 2 6 -0.000257289 -0.000901593 0.000645749 3 6 -0.000042507 0.000087518 -0.000063331 4 6 0.000013696 0.000007296 -0.000116398 5 6 -0.000091313 0.000056112 0.000023057 6 1 0.000023076 -0.000011844 -0.000066343 7 1 -0.000019618 0.000044506 0.000060432 8 1 0.000005340 -0.000092326 0.000037192 9 6 0.000186681 -0.000084231 -0.000035141 10 1 -0.000091385 0.000011649 -0.000071932 11 1 -0.000084193 -0.000071062 0.000033007 12 1 0.000042445 0.000083096 0.000097721 13 1 0.000083490 0.000046640 0.000019133 14 1 -0.000029340 0.000077028 0.000017850 15 1 -0.000081365 -0.000102894 0.000050601 16 1 0.000049670 0.000066749 -0.000113274 17 8 0.000257500 0.000856696 -0.000346257 18 1 0.000078212 -0.000136862 -0.000023368 19 1 0.000007691 0.000035051 -0.000061910 20 1 0.000033939 -0.000009332 -0.000032745 21 1 -0.000082841 -0.000144724 -0.000030794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901593 RMS 0.000199858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870648 RMS 0.000101722 Search for a local minimum. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.77D-06 DEPred=-5.38D-06 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 8.4853D-01 1.0898D-01 Trust test= 8.88D-01 RLast= 3.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00239 0.00267 0.00287 0.00326 Eigenvalues --- 0.00442 0.03466 0.03583 0.04404 0.04712 Eigenvalues --- 0.04808 0.04950 0.05057 0.05388 0.05410 Eigenvalues --- 0.05501 0.05522 0.05534 0.05615 0.07726 Eigenvalues --- 0.08729 0.12457 0.15782 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16024 Eigenvalues --- 0.16182 0.16321 0.16836 0.17382 0.18174 Eigenvalues --- 0.19765 0.24218 0.28461 0.28584 0.28820 Eigenvalues --- 0.29477 0.31329 0.31722 0.31899 0.32025 Eigenvalues --- 0.32055 0.32125 0.32143 0.32148 0.32169 Eigenvalues --- 0.32183 0.32193 0.32356 0.33066 0.34844 Eigenvalues --- 0.53256 0.59646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.78640845D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30613 -0.06326 -0.48605 0.21308 0.03011 Iteration 1 RMS(Cart)= 0.00325702 RMS(Int)= 0.00002121 Iteration 2 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87088 0.00015 0.00004 0.00026 0.00030 2.87118 R2 2.06406 -0.00001 -0.00009 0.00025 0.00016 2.06422 R3 2.06711 -0.00002 0.00009 -0.00001 0.00008 2.06720 R4 2.06579 -0.00014 -0.00003 -0.00018 -0.00021 2.06558 R5 2.86793 -0.00009 -0.00044 -0.00021 -0.00065 2.86727 R6 2.07448 0.00000 0.00005 0.00011 0.00016 2.07464 R7 2.71648 -0.00087 0.00022 -0.00135 -0.00113 2.71535 R8 2.89042 -0.00001 -0.00012 -0.00014 -0.00026 2.89015 R9 2.07301 -0.00008 -0.00006 -0.00006 -0.00012 2.07289 R10 2.07531 -0.00014 -0.00026 0.00001 -0.00025 2.07506 R11 2.88621 -0.00006 -0.00004 -0.00009 -0.00012 2.88609 R12 2.88584 -0.00006 -0.00026 0.00014 -0.00011 2.88573 R13 2.06813 -0.00007 -0.00010 0.00011 0.00001 2.06814 R14 2.06574 -0.00006 -0.00001 -0.00006 -0.00007 2.06567 R15 2.06620 -0.00007 -0.00004 0.00000 -0.00004 2.06616 R16 2.06967 -0.00008 -0.00008 0.00000 -0.00008 2.06959 R17 2.06603 -0.00008 -0.00006 -0.00004 -0.00010 2.06592 R18 2.07082 -0.00010 -0.00015 -0.00003 -0.00018 2.07064 R19 2.06324 -0.00006 -0.00003 0.00005 0.00002 2.06326 R20 1.82529 -0.00006 -0.00022 -0.00001 -0.00023 1.82506 A1 1.91834 0.00007 -0.00011 0.00068 0.00057 1.91891 A2 1.93827 0.00003 0.00028 -0.00016 0.00012 1.93839 A3 1.93056 0.00010 0.00079 -0.00005 0.00073 1.93129 A4 1.89312 -0.00005 -0.00009 -0.00012 -0.00021 1.89291 A5 1.90021 -0.00009 -0.00051 -0.00020 -0.00071 1.89950 A6 1.88229 -0.00007 -0.00040 -0.00017 -0.00057 1.88173 A7 1.95205 0.00002 0.00006 0.00006 0.00012 1.95217 A8 1.90387 -0.00007 -0.00080 0.00020 -0.00060 1.90328 A9 1.93739 -0.00003 0.00007 -0.00019 -0.00012 1.93727 A10 1.90818 0.00002 -0.00002 0.00019 0.00018 1.90836 A11 1.85656 0.00003 0.00053 -0.00022 0.00031 1.85687 A12 1.90487 0.00004 0.00018 -0.00004 0.00014 1.90501 A13 2.00837 0.00012 -0.00002 -0.00016 -0.00017 2.00820 A14 1.88367 -0.00005 0.00019 -0.00008 0.00011 1.88378 A15 1.88819 -0.00003 -0.00003 0.00002 0.00000 1.88818 A16 1.90495 -0.00004 0.00000 -0.00008 -0.00008 1.90487 A17 1.90483 -0.00003 -0.00020 0.00022 0.00001 1.90485 A18 1.86892 0.00002 0.00007 0.00009 0.00016 1.86908 A19 1.91289 0.00006 0.00033 0.00003 0.00036 1.91325 A20 1.95534 0.00004 0.00021 -0.00019 0.00003 1.95537 A21 1.87865 -0.00001 0.00027 -0.00007 0.00020 1.87885 A22 1.92793 -0.00007 -0.00010 0.00005 -0.00005 1.92788 A23 1.89695 -0.00003 -0.00050 -0.00010 -0.00060 1.89635 A24 1.89043 0.00002 -0.00024 0.00029 0.00005 1.89047 A25 1.94054 0.00002 0.00017 -0.00021 -0.00004 1.94050 A26 1.94222 0.00001 0.00007 0.00002 0.00009 1.94231 A27 1.92757 0.00007 0.00018 0.00040 0.00057 1.92814 A28 1.88600 -0.00004 -0.00037 -0.00008 -0.00045 1.88555 A29 1.88203 -0.00004 -0.00002 -0.00006 -0.00009 1.88194 A30 1.88326 -0.00003 -0.00003 -0.00008 -0.00011 1.88315 A31 1.93090 0.00004 0.00005 0.00011 0.00016 1.93106 A32 1.93007 0.00002 0.00015 0.00019 0.00033 1.93040 A33 1.95102 0.00014 -0.00002 0.00047 0.00045 1.95148 A34 1.87981 -0.00002 0.00006 -0.00002 0.00004 1.87985 A35 1.87897 -0.00011 -0.00033 -0.00036 -0.00069 1.87828 A36 1.89068 -0.00008 0.00008 -0.00043 -0.00035 1.89034 A37 1.88051 0.00016 -0.00003 0.00021 0.00018 1.88068 D1 1.03885 0.00001 0.00027 -0.00137 -0.00110 1.03775 D2 -3.13130 -0.00001 -0.00024 -0.00097 -0.00121 -3.13251 D3 -1.03171 -0.00002 -0.00048 -0.00101 -0.00149 -1.03321 D4 3.13379 0.00001 0.00027 -0.00118 -0.00091 3.13288 D5 -1.03637 -0.00001 -0.00024 -0.00077 -0.00101 -1.03738 D6 1.06322 -0.00002 -0.00048 -0.00082 -0.00130 1.06193 D7 -1.05999 0.00001 0.00047 -0.00153 -0.00106 -1.06105 D8 1.05303 0.00000 -0.00004 -0.00112 -0.00116 1.05187 D9 -3.13056 -0.00002 -0.00028 -0.00117 -0.00145 -3.13201 D10 -3.08200 0.00000 -0.00086 0.00485 0.00400 -3.07800 D11 -0.95037 0.00000 -0.00073 0.00459 0.00386 -0.94650 D12 1.06627 -0.00002 -0.00056 0.00466 0.00410 1.07037 D13 1.09065 0.00007 0.00011 0.00444 0.00455 1.09520 D14 -3.06090 0.00007 0.00024 0.00418 0.00442 -3.05648 D15 -1.04426 0.00004 0.00041 0.00425 0.00466 -1.03961 D16 -0.96405 0.00000 -0.00039 0.00452 0.00413 -0.95992 D17 1.16759 -0.00001 -0.00026 0.00425 0.00399 1.17158 D18 -3.09896 -0.00003 -0.00009 0.00433 0.00423 -3.09473 D19 -0.98384 0.00010 0.00741 0.00834 0.01575 -0.96808 D20 -3.11113 0.00008 0.00697 0.00852 0.01548 -3.09565 D21 1.11516 0.00002 0.00659 0.00844 0.01503 1.13019 D22 3.12908 -0.00002 -0.00239 -0.00032 -0.00271 3.12637 D23 -1.00759 -0.00004 -0.00213 -0.00037 -0.00250 -1.01009 D24 1.06886 -0.00001 -0.00213 -0.00018 -0.00230 1.06655 D25 1.00895 -0.00001 -0.00262 -0.00006 -0.00268 1.00627 D26 -3.12771 -0.00004 -0.00236 -0.00011 -0.00247 -3.13018 D27 -1.05127 0.00000 -0.00236 0.00009 -0.00227 -1.05354 D28 -1.02817 0.00000 -0.00259 -0.00024 -0.00283 -1.03099 D29 1.11835 -0.00002 -0.00233 -0.00029 -0.00262 1.11573 D30 -3.08839 0.00002 -0.00233 -0.00009 -0.00242 -3.09081 D31 -3.08881 0.00002 -0.00100 0.00053 -0.00047 -3.08928 D32 -0.98542 0.00000 -0.00132 0.00030 -0.00101 -0.98644 D33 1.10579 0.00001 -0.00120 0.00048 -0.00071 1.10508 D34 1.03172 -0.00001 -0.00143 0.00072 -0.00072 1.03100 D35 3.13511 -0.00004 -0.00175 0.00049 -0.00126 3.13385 D36 -1.05687 -0.00003 -0.00163 0.00067 -0.00096 -1.05782 D37 -1.04002 0.00002 -0.00078 0.00040 -0.00038 -1.04040 D38 1.06337 0.00000 -0.00109 0.00017 -0.00092 1.06245 D39 -3.12860 0.00001 -0.00097 0.00035 -0.00062 -3.12922 D40 -3.06638 -0.00002 0.00111 -0.00325 -0.00214 -3.06851 D41 -0.98517 -0.00001 0.00131 -0.00308 -0.00177 -0.98694 D42 1.12296 0.00000 0.00151 -0.00318 -0.00167 1.12129 D43 -0.92838 0.00002 0.00161 -0.00331 -0.00170 -0.93008 D44 1.15282 0.00004 0.00181 -0.00314 -0.00133 1.15150 D45 -3.02223 0.00005 0.00201 -0.00324 -0.00123 -3.02346 D46 1.14732 -0.00004 0.00080 -0.00323 -0.00243 1.14489 D47 -3.05465 -0.00003 0.00100 -0.00306 -0.00206 -3.05671 D48 -0.94652 -0.00002 0.00120 -0.00316 -0.00196 -0.94849 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.014058 0.001800 NO RMS Displacement 0.003258 0.001200 NO Predicted change in Energy=-2.460242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015459 0.015507 0.026949 2 6 0 0.020987 0.036229 1.546160 3 6 0 1.430253 -0.010940 2.106457 4 6 0 1.518999 -0.081490 3.631653 5 6 0 2.984228 -0.145360 4.057703 6 1 0 3.076115 -0.249764 5.141924 7 1 0 3.496616 -0.991301 3.591563 8 1 0 3.509014 0.769705 3.763304 9 6 0 0.819328 1.099082 4.301449 10 1 0 0.959585 1.065870 5.385145 11 1 0 1.232837 2.047538 3.940786 12 1 0 -0.255063 1.097350 4.107083 13 1 0 1.021216 -1.002422 3.950767 14 1 0 1.935809 -0.884068 1.675984 15 1 0 1.968630 0.879339 1.755291 16 1 0 -0.478130 0.950150 1.893872 17 8 0 -0.665791 -1.107840 2.079195 18 1 0 -1.554487 -1.120318 1.701314 19 1 0 0.501071 -0.893509 -0.335085 20 1 0 -1.006332 0.041036 -0.362843 21 1 0 0.547498 0.882811 -0.372420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519363 0.000000 3 C 2.515293 1.517296 0.000000 4 C 3.906908 2.570443 1.529403 0.000000 5 C 5.008637 3.888653 2.498053 1.527251 0.000000 6 H 5.966653 4.727062 3.461207 2.175740 1.093105 7 H 5.083167 4.161668 2.726995 2.177230 1.093363 8 H 5.170502 4.197624 2.770522 2.168415 1.095178 9 C 4.482376 3.059187 2.534436 1.527062 2.508952 10 H 5.541201 4.083985 3.482936 2.168897 2.707095 11 H 4.574853 3.353830 2.764247 2.170302 2.808886 12 H 4.229782 2.785768 2.840967 2.182428 3.469837 13 H 4.176610 2.803816 2.133501 1.094412 2.144623 14 H 2.686317 2.128461 1.096926 2.154646 2.705079 15 H 2.747408 2.132577 1.098073 2.155480 2.717084 16 H 2.145365 1.097850 2.147280 2.841248 4.227320 17 O 2.436745 1.436901 2.365868 2.869987 4.261865 18 H 2.560923 1.960559 3.209912 3.775140 5.206058 19 H 1.092336 2.152667 2.757433 4.174992 5.101213 20 H 1.093914 2.167880 3.469451 4.727400 5.958233 21 H 1.093058 2.162144 2.779007 4.231583 5.159533 6 7 8 9 10 6 H 0.000000 7 H 1.769270 0.000000 8 H 1.768420 1.769404 0.000000 9 C 2.760230 3.470087 2.762697 0.000000 10 H 2.503946 3.726314 3.036061 1.093239 0.000000 11 H 3.180880 3.805416 2.616359 1.095735 1.767629 12 H 3.739299 4.324733 3.793917 1.091832 1.763464 13 H 2.491577 2.501351 3.060182 2.140106 2.517751 14 H 3.703427 2.473268 3.093031 3.474547 4.302691 15 H 3.737736 3.034127 2.533163 2.802160 3.772109 16 H 4.962085 4.738142 4.407341 2.738979 3.777486 17 O 4.911054 4.430177 4.877539 3.466193 4.277401 18 H 5.834220 5.394749 5.784724 4.161903 4.966949 19 H 6.086286 4.939778 5.348905 5.056595 6.063863 20 H 6.859548 6.081084 6.159903 5.119387 6.160721 21 H 6.171273 5.284198 5.087985 4.686760 5.775196 11 12 13 14 15 11 H 0.000000 12 H 1.773234 0.000000 13 H 3.057309 2.462187 0.000000 14 H 3.770651 3.825726 2.454613 0.000000 15 H 2.585047 3.243958 3.042816 1.765494 0.000000 16 H 2.884705 2.229288 3.208020 3.039562 2.451705 17 O 4.126344 3.023886 2.521881 2.642154 3.315715 18 H 4.776999 3.520550 3.421722 3.498374 4.051407 19 H 5.241021 4.926267 4.318673 2.470417 3.109082 20 H 5.249872 4.654078 4.879240 3.697138 3.746952 21 H 4.519959 4.555884 4.740090 3.040597 2.558669 16 17 18 19 20 16 H 0.000000 17 O 2.074821 0.000000 18 H 2.341465 0.965780 0.000000 19 H 3.053877 2.690029 2.902358 0.000000 20 H 2.489629 2.720191 2.431042 1.773812 0.000000 21 H 2.488479 3.383072 3.568086 1.777318 1.767219 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504075 -0.690051 0.474985 2 6 0 1.269633 0.155115 0.209821 3 6 0 0.017351 -0.694147 0.096988 4 6 0 -1.256842 0.074274 -0.256617 5 6 0 -2.430255 -0.897890 -0.359063 6 1 0 -3.344981 -0.382295 -0.662901 7 1 0 -2.228885 -1.687704 -1.087820 8 1 0 -2.619294 -1.373555 0.609142 9 6 0 -1.562252 1.174627 0.757219 10 1 0 -2.514093 1.659508 0.524707 11 1 0 -1.638721 0.757591 1.767600 12 1 0 -0.790539 1.946980 0.762463 13 1 0 -1.102412 0.540817 -1.234485 14 1 0 0.197561 -1.462003 -0.665356 15 1 0 -0.130118 -1.215824 1.051907 16 1 0 1.146998 0.876844 1.027954 17 8 0 1.390128 0.866930 -1.032549 18 1 0 2.205542 1.383313 -0.998232 19 1 0 2.645331 -1.408054 -0.336012 20 1 0 3.399945 -0.066244 0.545189 21 1 0 2.402395 -1.236387 1.416236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760362 1.4335623 1.3228838 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.4486190499 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 8.18D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151919/Gau-9524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000426 -0.000025 -0.000201 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -310.315680602 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 266 NOA= 22 NOB= 22 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.78073178D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 8 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 9 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 10 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 11 to 11 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 12 to 12 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 13 to 13 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 14 to 14 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 15 to 15 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 16 to 16 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 17 to 17 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 18 to 18 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 19 to 19 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 20 to 20 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 21 to 21 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 22 to 22 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 23 to 23 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 24 to 24 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 25 to 25 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 26 to 26 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 27 to 27 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 28 to 28 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 22: I= 29 to 29 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4590317868D-01 E2= -0.1404302991D+00 alpha-beta T2 = 0.2771706979D+00 E2= -0.8998638862D+00 beta-beta T2 = 0.4590317868D-01 E2= -0.1404302991D+00 ANorm= 0.1170032929D+01 E2 = -0.1180724484D+01 EUMP2 = -0.31149640508633D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=2.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.03D-04 Max=5.95D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=1.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.76D-05 Max=4.90D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.88D-05 Max=3.12D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.49D-06 Max=4.35D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-06 Max=1.53D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.78D-07 Max=3.30D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.70D-08 Max=9.37D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.25D-08 Max=2.11D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.57D-09 Max=5.80D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.83D-09 Max=1.88D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.46D-10 Max=4.94D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.15D-11 Max=8.06D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000027878 0.000110760 -0.000083818 2 6 -0.000356901 -0.000649191 0.000354091 3 6 0.000087546 0.000053626 -0.000013237 4 6 0.000016613 0.000007743 -0.000007498 5 6 -0.000017248 0.000026138 0.000030567 6 1 0.000006560 0.000006299 -0.000031881 7 1 -0.000025449 0.000032416 0.000022726 8 1 -0.000012047 -0.000052609 0.000016994 9 6 0.000060045 -0.000066627 0.000008218 10 1 -0.000031676 0.000008237 -0.000034965 11 1 -0.000028307 -0.000037777 0.000003235 12 1 0.000040581 0.000033865 0.000038297 13 1 0.000052588 0.000062552 -0.000011150 14 1 -0.000009722 0.000041075 0.000010846 15 1 -0.000014928 -0.000047869 0.000014620 16 1 0.000053938 0.000042702 -0.000085078 17 8 0.000238839 0.000551853 -0.000255118 18 1 -0.000052405 -0.000092368 -0.000010417 19 1 -0.000019991 0.000033289 0.000010937 20 1 0.000018694 -0.000006277 0.000004711 21 1 -0.000034607 -0.000057835 0.000017918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649191 RMS 0.000137960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553456 RMS 0.000064906 Search for a local minimum. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.07D-06 DEPred=-2.46D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 8.4853D-01 9.4329D-02 Trust test= 1.66D+00 RLast= 3.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00238 0.00273 0.00286 0.00304 Eigenvalues --- 0.00425 0.03483 0.03580 0.04367 0.04732 Eigenvalues --- 0.04804 0.04877 0.05059 0.05394 0.05413 Eigenvalues --- 0.05496 0.05517 0.05534 0.05612 0.07599 Eigenvalues --- 0.08732 0.12459 0.14958 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16014 0.16141 Eigenvalues --- 0.16240 0.16441 0.16787 0.17376 0.18254 Eigenvalues --- 0.19957 0.24215 0.28161 0.28558 0.28902 Eigenvalues --- 0.29520 0.31543 0.31803 0.31966 0.32047 Eigenvalues --- 0.32059 0.32125 0.32143 0.32148 0.32168 Eigenvalues --- 0.32186 0.32254 0.32387 0.32893 0.34761 Eigenvalues --- 0.43602 0.60361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.50719819D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38093 -0.19067 -0.21886 -0.14205 0.17064 Iteration 1 RMS(Cart)= 0.00219487 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87118 0.00005 0.00029 0.00001 0.00030 2.87148 R2 2.06422 -0.00004 -0.00004 0.00002 -0.00002 2.06419 R3 2.06720 -0.00002 -0.00001 0.00001 0.00000 2.06720 R4 2.06558 -0.00007 -0.00035 0.00016 -0.00019 2.06539 R5 2.86727 0.00013 -0.00013 0.00035 0.00023 2.86750 R6 2.07464 -0.00002 0.00005 0.00004 0.00008 2.07472 R7 2.71535 -0.00055 -0.00115 -0.00070 -0.00185 2.71350 R8 2.89015 0.00004 -0.00020 0.00018 -0.00002 2.89013 R9 2.07289 -0.00004 -0.00018 0.00006 -0.00012 2.07277 R10 2.07506 -0.00005 -0.00040 0.00025 -0.00015 2.07491 R11 2.88609 -0.00004 -0.00008 -0.00009 -0.00017 2.88591 R12 2.88573 -0.00006 -0.00020 -0.00006 -0.00026 2.88547 R13 2.06814 -0.00008 -0.00024 0.00007 -0.00017 2.06797 R14 2.06567 -0.00003 -0.00014 0.00007 -0.00007 2.06560 R15 2.06616 -0.00005 -0.00018 0.00008 -0.00009 2.06606 R16 2.06959 -0.00005 -0.00019 0.00005 -0.00014 2.06944 R17 2.06592 -0.00004 -0.00021 0.00012 -0.00009 2.06583 R18 2.07064 -0.00004 -0.00027 0.00014 -0.00013 2.07051 R19 2.06326 -0.00005 -0.00010 0.00004 -0.00006 2.06320 R20 1.82506 0.00005 -0.00011 0.00010 -0.00002 1.82504 A1 1.91891 0.00000 0.00022 0.00000 0.00022 1.91914 A2 1.93839 0.00000 0.00033 -0.00047 -0.00014 1.93825 A3 1.93129 0.00001 0.00053 -0.00013 0.00039 1.93169 A4 1.89291 0.00000 -0.00023 0.00011 -0.00012 1.89280 A5 1.89950 -0.00001 -0.00052 0.00030 -0.00023 1.89928 A6 1.88173 0.00000 -0.00037 0.00021 -0.00016 1.88157 A7 1.95217 -0.00003 0.00011 -0.00046 -0.00035 1.95182 A8 1.90328 -0.00004 -0.00094 -0.00034 -0.00128 1.90200 A9 1.93727 -0.00001 -0.00029 0.00065 0.00035 1.93762 A10 1.90836 0.00000 0.00015 -0.00054 -0.00038 1.90797 A11 1.85687 0.00006 0.00066 0.00025 0.00091 1.85778 A12 1.90501 0.00002 0.00036 0.00046 0.00082 1.90583 A13 2.00820 0.00010 0.00026 0.00000 0.00026 2.00846 A14 1.88378 -0.00003 0.00018 -0.00017 0.00001 1.88379 A15 1.88818 -0.00002 -0.00013 0.00010 -0.00003 1.88815 A16 1.90487 -0.00002 0.00001 -0.00002 -0.00002 1.90485 A17 1.90485 -0.00004 -0.00028 0.00017 -0.00011 1.90473 A18 1.86908 0.00001 -0.00006 -0.00008 -0.00014 1.86894 A19 1.91325 0.00003 0.00055 -0.00020 0.00034 1.91359 A20 1.95537 0.00003 0.00007 0.00010 0.00017 1.95554 A21 1.87885 -0.00001 0.00008 0.00009 0.00017 1.87902 A22 1.92788 -0.00005 -0.00014 -0.00013 -0.00028 1.92761 A23 1.89635 -0.00001 -0.00053 0.00009 -0.00044 1.89591 A24 1.89047 0.00001 -0.00005 0.00007 0.00002 1.89049 A25 1.94050 0.00001 0.00011 -0.00013 -0.00003 1.94047 A26 1.94231 -0.00001 0.00002 -0.00006 -0.00004 1.94227 A27 1.92814 0.00002 0.00046 -0.00009 0.00037 1.92851 A28 1.88555 0.00000 -0.00040 0.00022 -0.00018 1.88537 A29 1.88194 -0.00001 -0.00010 0.00003 -0.00007 1.88188 A30 1.88315 -0.00001 -0.00011 0.00004 -0.00007 1.88308 A31 1.93106 0.00002 0.00019 0.00002 0.00021 1.93127 A32 1.93040 -0.00001 0.00022 -0.00020 0.00002 1.93042 A33 1.95148 0.00006 0.00043 0.00004 0.00047 1.95195 A34 1.87985 0.00000 0.00004 0.00003 0.00007 1.87992 A35 1.87828 -0.00004 -0.00061 0.00015 -0.00047 1.87782 A36 1.89034 -0.00003 -0.00031 -0.00002 -0.00034 1.89000 A37 1.88068 0.00015 0.00055 0.00054 0.00108 1.88177 D1 1.03775 0.00004 -0.00089 0.00159 0.00070 1.03845 D2 -3.13251 -0.00001 -0.00126 0.00039 -0.00087 -3.13338 D3 -1.03321 -0.00002 -0.00160 0.00114 -0.00046 -1.03366 D4 3.13288 0.00003 -0.00082 0.00143 0.00061 3.13350 D5 -1.03738 -0.00002 -0.00119 0.00023 -0.00096 -1.03833 D6 1.06193 -0.00002 -0.00153 0.00098 -0.00055 1.06138 D7 -1.06105 0.00003 -0.00072 0.00130 0.00059 -1.06046 D8 1.05187 -0.00002 -0.00109 0.00010 -0.00098 1.05089 D9 -3.13201 -0.00002 -0.00142 0.00085 -0.00057 -3.13258 D10 -3.07800 -0.00003 -0.00016 -0.00135 -0.00151 -3.07951 D11 -0.94650 -0.00002 0.00016 -0.00151 -0.00135 -0.94785 D12 1.07037 -0.00004 0.00012 -0.00164 -0.00152 1.06885 D13 1.09520 0.00004 0.00084 -0.00026 0.00058 1.09579 D14 -3.05648 0.00005 0.00116 -0.00042 0.00074 -3.05574 D15 -1.03961 0.00003 0.00113 -0.00055 0.00057 -1.03903 D16 -0.95992 -0.00002 -0.00003 -0.00066 -0.00069 -0.96061 D17 1.17158 -0.00001 0.00029 -0.00082 -0.00053 1.17105 D18 -3.09473 -0.00003 0.00026 -0.00095 -0.00070 -3.09543 D19 -0.96808 0.00004 0.00590 0.00221 0.00811 -0.95997 D20 -3.09565 0.00004 0.00552 0.00223 0.00775 -3.08791 D21 1.13019 0.00000 0.00479 0.00249 0.00727 1.13747 D22 3.12637 0.00000 -0.00159 -0.00019 -0.00178 3.12459 D23 -1.01009 -0.00002 -0.00134 -0.00043 -0.00177 -1.01186 D24 1.06655 0.00000 -0.00130 -0.00023 -0.00154 1.06502 D25 1.00627 -0.00001 -0.00202 0.00006 -0.00196 1.00431 D26 -3.13018 -0.00003 -0.00176 -0.00019 -0.00195 -3.13213 D27 -1.05354 -0.00001 -0.00173 0.00001 -0.00172 -1.05526 D28 -1.03099 0.00002 -0.00179 0.00007 -0.00172 -1.03271 D29 1.11573 0.00000 -0.00154 -0.00017 -0.00171 1.11403 D30 -3.09081 0.00001 -0.00150 0.00002 -0.00148 -3.09229 D31 -3.08928 0.00001 -0.00106 -0.00013 -0.00119 -3.09048 D32 -0.98644 0.00000 -0.00148 0.00001 -0.00147 -0.98790 D33 1.10508 0.00000 -0.00131 -0.00003 -0.00134 1.10374 D34 1.03100 -0.00001 -0.00143 -0.00003 -0.00146 1.02954 D35 3.13385 -0.00002 -0.00185 0.00012 -0.00174 3.13211 D36 -1.05782 -0.00002 -0.00168 0.00007 -0.00161 -1.05943 D37 -1.04040 0.00001 -0.00097 -0.00009 -0.00105 -1.04145 D38 1.06245 0.00000 -0.00138 0.00006 -0.00133 1.06113 D39 -3.12922 0.00000 -0.00121 0.00001 -0.00120 -3.13042 D40 -3.06851 -0.00001 -0.00170 0.00077 -0.00093 -3.06944 D41 -0.98694 0.00000 -0.00139 0.00069 -0.00070 -0.98764 D42 1.12129 -0.00001 -0.00135 0.00055 -0.00080 1.12049 D43 -0.93008 0.00002 -0.00105 0.00049 -0.00057 -0.93065 D44 1.15150 0.00002 -0.00074 0.00040 -0.00034 1.15116 D45 -3.02346 0.00002 -0.00070 0.00026 -0.00043 -3.02389 D46 1.14489 -0.00001 -0.00181 0.00056 -0.00125 1.14364 D47 -3.05671 -0.00001 -0.00150 0.00048 -0.00102 -3.05773 D48 -0.94849 -0.00001 -0.00146 0.00034 -0.00112 -0.94960 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011484 0.001800 NO RMS Displacement 0.002195 0.001200 NO Predicted change in Energy=-1.293535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014907 0.016029 0.027287 2 6 0 0.020001 0.035050 1.546683 3 6 0 1.429488 -0.010765 2.106860 4 6 0 1.518886 -0.080843 3.632029 5 6 0 2.984023 -0.145894 4.057892 6 1 0 3.075940 -0.248762 5.142219 7 1 0 3.495137 -0.993317 3.593163 8 1 0 3.510242 0.767794 3.762065 9 6 0 0.820713 1.100391 4.301904 10 1 0 0.960623 1.066962 5.385590 11 1 0 1.235319 2.048335 3.941368 12 1 0 -0.253687 1.100457 4.107760 13 1 0 1.020718 -1.001219 3.951839 14 1 0 1.935777 -0.883425 1.676455 15 1 0 1.966996 0.879822 1.755394 16 1 0 -0.479326 0.949076 1.893957 17 8 0 -0.666065 -1.108855 2.078350 18 1 0 -1.552424 -1.126266 1.695237 19 1 0 0.501227 -0.892150 -0.335858 20 1 0 -1.006852 0.041174 -0.362616 21 1 0 0.546203 0.884010 -0.371326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519523 0.000000 3 C 2.515230 1.517416 0.000000 4 C 3.907109 2.570750 1.529393 0.000000 5 C 5.008757 3.889002 2.498272 1.527160 0.000000 6 H 5.966788 4.727281 3.461336 2.175612 1.093066 7 H 5.083920 4.161993 2.727894 2.177082 1.093314 8 H 5.170211 4.198406 2.770450 2.168546 1.095102 9 C 4.483025 3.060610 2.534461 1.526923 2.508521 10 H 5.541683 4.084950 3.483016 2.168891 2.707018 11 H 4.575992 3.356312 2.764600 2.170138 2.808235 12 H 4.230648 2.787313 2.841038 2.182614 3.469675 13 H 4.177147 2.803581 2.133551 1.094323 2.144153 14 H 2.686729 2.128528 1.096865 2.154577 2.704443 15 H 2.746478 2.132601 1.097993 2.155327 2.718076 16 H 2.144598 1.097894 2.147136 2.841562 4.228044 17 O 2.436380 1.435924 2.366001 2.871365 4.262514 18 H 2.558011 1.960419 3.210230 3.778494 5.207938 19 H 1.092324 2.152961 2.757786 4.175880 5.101589 20 H 1.093914 2.167922 3.469404 4.727729 5.958437 21 H 1.092959 2.162493 2.778888 4.231300 5.159616 6 7 8 9 10 6 H 0.000000 7 H 1.769085 0.000000 8 H 1.768284 1.769257 0.000000 9 C 2.759056 3.469650 2.763261 0.000000 10 H 2.502983 3.725762 3.037415 1.093192 0.000000 11 H 3.179085 3.805216 2.616717 1.095665 1.767577 12 H 3.738571 4.324625 3.794382 1.091800 1.763100 13 H 2.491412 2.500292 3.059927 2.139933 2.517265 14 H 3.703280 2.473348 3.091154 3.474460 4.302629 15 H 3.738186 3.036653 2.533946 2.801307 3.771754 16 H 4.962452 4.738834 4.409007 2.740658 3.778737 17 O 4.912194 4.429854 4.878345 3.469217 4.279968 18 H 5.837247 5.394226 5.787040 4.169472 4.974370 19 H 6.087070 4.940742 5.348136 5.057779 6.064992 20 H 6.859771 6.081633 6.159960 5.120516 6.161580 21 H 6.171054 5.285616 5.087627 4.686283 5.774711 11 12 13 14 15 11 H 0.000000 12 H 1.772935 0.000000 13 H 3.057113 2.462816 0.000000 14 H 3.770370 3.826328 2.455317 0.000000 15 H 2.584425 3.242489 3.042717 1.765290 0.000000 16 H 2.887952 2.230415 3.207594 3.039422 2.451221 17 O 4.129642 3.028138 2.523248 2.642332 3.315441 18 H 4.784841 3.530620 3.424755 3.496694 4.051459 19 H 5.242137 4.928095 4.320430 2.471318 3.108328 20 H 5.251695 4.655491 4.879769 3.697534 3.746074 21 H 4.519940 4.555094 4.740148 3.041077 2.557656 16 17 18 19 20 16 H 0.000000 17 O 2.074597 0.000000 18 H 2.344797 0.965769 0.000000 19 H 3.053469 2.690341 2.897869 0.000000 20 H 2.488914 2.719746 2.428029 1.773729 0.000000 21 H 2.487458 3.382605 3.565968 1.777084 1.767040 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503865 -0.689343 0.476609 2 6 0 1.269874 0.155962 0.208886 3 6 0 0.017370 -0.693380 0.097524 4 6 0 -1.257102 0.074408 -0.256405 5 6 0 -2.430159 -0.897944 -0.359770 6 1 0 -3.345090 -0.382248 -0.662681 7 1 0 -2.228817 -1.686544 -1.089776 8 1 0 -2.618977 -1.375202 0.607608 9 6 0 -1.563773 1.174253 0.757393 10 1 0 -2.515288 1.659294 0.524104 11 1 0 -1.641216 0.756900 1.767492 12 1 0 -0.792453 1.946941 0.764147 13 1 0 -1.102784 0.541164 -1.234089 14 1 0 0.197231 -1.462179 -0.663863 15 1 0 -0.129706 -1.213921 1.053031 16 1 0 1.147490 0.878103 1.026752 17 8 0 1.391442 0.865742 -1.033415 18 1 0 2.210449 1.376632 -1.002943 19 1 0 2.645706 -1.408905 -0.332887 20 1 0 3.399867 -0.065675 0.546367 21 1 0 2.401604 -1.234021 1.418643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768270 1.4326804 1.3226690 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.4390316198 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 8.16D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151919/Gau-9524.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000285 0.000134 -0.000008 Ang= 0.04 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(RHF) = -310.315734732 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 266 NOA= 22 NOB= 22 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.78303333D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 8 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 9 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 10 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 11 to 11 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 12 to 12 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 13 to 13 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 14 to 14 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 15 to 15 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 16 to 16 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 17 to 17 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 18 to 18 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 19 to 19 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 20 to 20 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 21 to 21 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 22 to 22 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 23 to 23 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 24 to 24 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 25 to 25 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 26 to 26 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 27 to 27 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 21: I= 28 to 28 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 22: I= 29 to 29 NPSUse= 10 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4589699520D-01 E2= -0.1404248469D+00 alpha-beta T2 = 0.2771318683D+00 E2= -0.8998221236D+00 beta-beta T2 = 0.4589699520D-01 E2= -0.1404248469D+00 ANorm= 0.1170011051D+01 E2 = -0.1180671817D+01 EUMP2 = -0.31149640654954D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=2.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.03D-04 Max=5.98D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=1.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.75D-05 Max=4.91D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.87D-05 Max=3.12D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.48D-06 Max=4.32D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-06 Max=1.53D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.77D-07 Max=3.32D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.69D-08 Max=9.32D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.25D-08 Max=2.10D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.56D-09 Max=5.89D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.83D-09 Max=1.89D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.46D-10 Max=4.98D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.17D-11 Max=8.16D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000025327 0.000002914 -0.000073863 2 6 -0.000153161 -0.000135849 0.000031981 3 6 0.000048946 -0.000003487 0.000022580 4 6 -0.000001795 0.000000026 0.000015954 5 6 0.000034451 -0.000022564 0.000012619 6 1 -0.000002354 0.000006164 -0.000004133 7 1 -0.000006049 0.000009493 -0.000003307 8 1 -0.000011266 0.000001397 -0.000002452 9 6 -0.000034662 0.000001667 0.000017279 10 1 0.000010608 -0.000000156 -0.000007633 11 1 0.000005720 0.000000607 -0.000004012 12 1 0.000009646 0.000000888 -0.000006569 13 1 -0.000004651 0.000001036 -0.000014426 14 1 -0.000002832 -0.000005775 -0.000002633 15 1 -0.000006605 -0.000000246 0.000000288 16 1 0.000010344 0.000010843 0.000004863 17 8 0.000131162 0.000145855 -0.000034688 18 1 -0.000036034 -0.000008025 -0.000007157 19 1 -0.000007990 0.000002995 0.000014380 20 1 -0.000000457 -0.000005489 0.000006496 21 1 -0.000008351 -0.000002294 0.000034433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153161 RMS 0.000039750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170746 RMS 0.000019700 Search for a local minimum. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.46D-06 DEPred=-1.29D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.4853D-01 4.7770D-02 Trust test= 1.13D+00 RLast= 1.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00239 0.00260 0.00286 0.00317 Eigenvalues --- 0.00448 0.03496 0.03576 0.04236 0.04733 Eigenvalues --- 0.04820 0.04876 0.05058 0.05402 0.05426 Eigenvalues --- 0.05494 0.05529 0.05539 0.05606 0.07744 Eigenvalues --- 0.08752 0.12463 0.14745 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16016 0.16144 Eigenvalues --- 0.16255 0.16646 0.16767 0.17366 0.18599 Eigenvalues --- 0.19922 0.24203 0.27628 0.28571 0.28971 Eigenvalues --- 0.29580 0.31612 0.31650 0.32010 0.32042 Eigenvalues --- 0.32064 0.32124 0.32142 0.32145 0.32171 Eigenvalues --- 0.32182 0.32266 0.32358 0.32590 0.34919 Eigenvalues --- 0.36358 0.59640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.76638807D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03040 0.02347 -0.10538 0.01511 0.03641 Iteration 1 RMS(Cart)= 0.00031648 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87148 0.00002 0.00009 0.00003 0.00011 2.87159 R2 2.06419 -0.00001 0.00000 -0.00004 -0.00003 2.06416 R3 2.06720 0.00000 -0.00002 0.00002 0.00000 2.06720 R4 2.06539 -0.00002 -0.00005 -0.00002 -0.00007 2.06533 R5 2.86750 0.00005 0.00002 0.00015 0.00017 2.86767 R6 2.07472 0.00001 0.00001 0.00003 0.00004 2.07476 R7 2.71350 -0.00017 -0.00036 -0.00022 -0.00057 2.71293 R8 2.89013 0.00000 -0.00003 0.00001 -0.00002 2.89011 R9 2.07277 0.00000 -0.00002 0.00003 0.00001 2.07279 R10 2.07491 0.00000 -0.00003 0.00000 -0.00003 2.07487 R11 2.88591 0.00002 -0.00002 0.00007 0.00005 2.88596 R12 2.88547 0.00001 -0.00002 0.00001 -0.00001 2.88546 R13 2.06797 0.00000 -0.00002 0.00000 -0.00002 2.06795 R14 2.06560 0.00000 -0.00002 0.00001 -0.00002 2.06558 R15 2.06606 -0.00001 -0.00002 -0.00001 -0.00003 2.06603 R16 2.06944 0.00000 -0.00002 0.00001 -0.00002 2.06942 R17 2.06583 -0.00001 -0.00002 0.00000 -0.00002 2.06581 R18 2.07051 0.00000 -0.00003 0.00003 0.00000 2.07051 R19 2.06320 -0.00001 -0.00001 -0.00001 -0.00002 2.06319 R20 1.82504 0.00004 0.00000 0.00004 0.00004 1.82508 A1 1.91914 -0.00001 0.00005 -0.00008 -0.00003 1.91911 A2 1.93825 0.00000 -0.00002 0.00001 -0.00001 1.93824 A3 1.93169 -0.00004 0.00004 -0.00022 -0.00018 1.93150 A4 1.89280 0.00001 -0.00005 0.00007 0.00002 1.89282 A5 1.89928 0.00002 -0.00002 0.00015 0.00013 1.89940 A6 1.88157 0.00002 0.00000 0.00009 0.00009 1.88166 A7 1.95182 -0.00001 -0.00005 -0.00006 -0.00011 1.95171 A8 1.90200 0.00000 -0.00014 0.00006 -0.00007 1.90192 A9 1.93762 0.00003 0.00001 0.00021 0.00022 1.93784 A10 1.90797 0.00000 -0.00001 -0.00010 -0.00011 1.90786 A11 1.85778 -0.00003 0.00006 -0.00015 -0.00008 1.85770 A12 1.90583 0.00000 0.00014 0.00003 0.00016 1.90599 A13 2.00846 0.00000 0.00005 -0.00007 -0.00001 2.00845 A14 1.88379 0.00000 -0.00004 0.00002 -0.00002 1.88377 A15 1.88815 0.00000 0.00000 -0.00003 -0.00003 1.88812 A16 1.90485 0.00000 -0.00001 0.00001 -0.00001 1.90484 A17 1.90473 0.00000 0.00002 0.00002 0.00004 1.90477 A18 1.86894 0.00000 -0.00003 0.00006 0.00004 1.86898 A19 1.91359 0.00000 0.00005 -0.00002 0.00003 1.91362 A20 1.95554 0.00000 0.00001 -0.00004 -0.00003 1.95551 A21 1.87902 -0.00001 0.00000 -0.00010 -0.00010 1.87892 A22 1.92761 0.00000 -0.00004 0.00006 0.00002 1.92763 A23 1.89591 0.00000 -0.00006 0.00011 0.00005 1.89596 A24 1.89049 0.00000 0.00003 0.00001 0.00003 1.89053 A25 1.94047 0.00000 -0.00001 0.00004 0.00003 1.94050 A26 1.94227 0.00000 -0.00001 0.00001 0.00000 1.94227 A27 1.92851 -0.00002 0.00007 -0.00016 -0.00009 1.92842 A28 1.88537 0.00001 -0.00003 0.00009 0.00006 1.88543 A29 1.88188 0.00000 -0.00001 0.00001 0.00000 1.88187 A30 1.88308 0.00001 -0.00002 0.00002 0.00000 1.88308 A31 1.93127 -0.00001 0.00003 -0.00004 -0.00001 1.93127 A32 1.93042 -0.00001 0.00001 -0.00009 -0.00007 1.93035 A33 1.95195 0.00000 0.00011 -0.00006 0.00005 1.95200 A34 1.87992 0.00000 0.00001 -0.00001 -0.00001 1.87991 A35 1.87782 0.00001 -0.00009 0.00016 0.00007 1.87788 A36 1.89000 0.00000 -0.00008 0.00005 -0.00003 1.88997 A37 1.88177 0.00002 0.00019 0.00004 0.00022 1.88199 D1 1.03845 -0.00001 -0.00012 -0.00025 -0.00037 1.03808 D2 -3.13338 -0.00001 -0.00026 -0.00037 -0.00063 -3.13401 D3 -1.03366 0.00001 -0.00018 -0.00017 -0.00034 -1.03401 D4 3.13350 0.00000 -0.00016 -0.00021 -0.00038 3.13312 D5 -1.03833 -0.00001 -0.00030 -0.00033 -0.00063 -1.03897 D6 1.06138 0.00001 -0.00022 -0.00013 -0.00035 1.06104 D7 -1.06046 -0.00001 -0.00015 -0.00024 -0.00039 -1.06086 D8 1.05089 -0.00001 -0.00029 -0.00036 -0.00065 1.05024 D9 -3.13258 0.00001 -0.00020 -0.00016 -0.00036 -3.13294 D10 -3.07951 0.00000 0.00014 0.00022 0.00036 -3.07915 D11 -0.94785 -0.00001 0.00013 0.00019 0.00033 -0.94752 D12 1.06885 -0.00001 0.00008 0.00026 0.00034 1.06920 D13 1.09579 0.00000 0.00035 0.00024 0.00060 1.09638 D14 -3.05574 0.00000 0.00035 0.00022 0.00056 -3.05517 D15 -1.03903 0.00000 0.00029 0.00029 0.00058 -1.03845 D16 -0.96061 0.00001 0.00016 0.00035 0.00051 -0.96010 D17 1.17105 0.00001 0.00016 0.00032 0.00048 1.17153 D18 -3.09543 0.00001 0.00010 0.00039 0.00049 -3.09494 D19 -0.95997 -0.00001 -0.00079 0.00058 -0.00021 -0.96019 D20 -3.08791 0.00000 -0.00078 0.00062 -0.00016 -3.08807 D21 1.13747 0.00001 -0.00087 0.00080 -0.00007 1.13740 D22 3.12459 0.00000 -0.00036 0.00045 0.00010 3.12469 D23 -1.01186 0.00000 -0.00036 0.00048 0.00012 -1.01173 D24 1.06502 0.00000 -0.00031 0.00040 0.00009 1.06510 D25 1.00431 0.00000 -0.00034 0.00047 0.00014 1.00445 D26 -3.13213 0.00000 -0.00034 0.00050 0.00016 -3.13197 D27 -1.05526 0.00000 -0.00029 0.00042 0.00012 -1.05514 D28 -1.03271 0.00000 -0.00031 0.00038 0.00008 -1.03264 D29 1.11403 0.00000 -0.00031 0.00041 0.00010 1.11413 D30 -3.09229 0.00000 -0.00026 0.00033 0.00006 -3.09222 D31 -3.09048 0.00000 -0.00010 0.00008 -0.00003 -3.09051 D32 -0.98790 0.00001 -0.00015 0.00023 0.00008 -0.98783 D33 1.10374 0.00000 -0.00012 0.00015 0.00002 1.10376 D34 1.02954 0.00000 -0.00013 0.00011 -0.00002 1.02952 D35 3.13211 0.00001 -0.00017 0.00026 0.00008 3.13220 D36 -1.05943 0.00000 -0.00015 0.00018 0.00003 -1.05940 D37 -1.04145 -0.00001 -0.00010 0.00000 -0.00011 -1.04156 D38 1.06113 0.00000 -0.00015 0.00015 0.00000 1.06112 D39 -3.13042 0.00000 -0.00013 0.00007 -0.00006 -3.13047 D40 -3.06944 0.00000 -0.00035 0.00029 -0.00006 -3.06950 D41 -0.98764 0.00000 -0.00031 0.00020 -0.00012 -0.98775 D42 1.12049 0.00000 -0.00033 0.00016 -0.00017 1.12032 D43 -0.93065 0.00000 -0.00030 0.00027 -0.00003 -0.93068 D44 1.15116 0.00000 -0.00026 0.00018 -0.00009 1.15107 D45 -3.02389 -0.00001 -0.00029 0.00014 -0.00014 -3.02404 D46 1.14364 0.00001 -0.00038 0.00044 0.00006 1.14371 D47 -3.05773 0.00000 -0.00034 0.00035 0.00000 -3.05773 D48 -0.94960 0.00000 -0.00037 0.00031 -0.00005 -0.94966 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-8.546513D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,21) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5174 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,17) 1.4359 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,15) 1.098 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5272 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5269 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0951 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0932 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0957 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0918 -DE/DX = 0.0 ! ! R20 R(17,18) 0.9658 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.9585 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.0537 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.6775 -DE/DX = 0.0 ! ! A4 A(19,1,20) 108.4493 -DE/DX = 0.0 ! ! A5 A(19,1,21) 108.8206 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.806 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.831 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.9765 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.0177 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.3187 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.4431 -DE/DX = 0.0 ! ! A12 A(16,2,17) 109.196 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0763 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.9333 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.1833 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.14 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.1332 -DE/DX = 0.0 ! ! A18 A(14,3,15) 107.0824 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.6407 -DE/DX = 0.0 ! ! A20 A(3,4,9) 112.0443 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.6599 -DE/DX = 0.0 ! ! A22 A(5,4,9) 110.4436 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6279 -DE/DX = 0.0 ! ! A24 A(9,4,13) 108.3172 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.1809 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.2837 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.4956 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.0237 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.8237 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.8923 -DE/DX = 0.0 ! ! A31 A(4,9,10) 110.6537 -DE/DX = 0.0 ! ! A32 A(4,9,11) 110.6049 -DE/DX = 0.0 ! ! A33 A(4,9,12) 111.8384 -DE/DX = 0.0 ! ! A34 A(10,9,11) 107.7114 -DE/DX = 0.0 ! ! A35 A(10,9,12) 107.5909 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.289 -DE/DX = 0.0 ! ! A37 A(2,17,18) 107.8173 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 59.499 -DE/DX = 0.0 ! ! D2 D(19,1,2,16) -179.5293 -DE/DX = 0.0 ! ! D3 D(19,1,2,17) -59.2245 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 179.5361 -DE/DX = 0.0 ! ! D5 D(20,1,2,16) -59.4922 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 60.8127 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -60.7601 -DE/DX = 0.0 ! ! D8 D(21,1,2,16) 60.2116 -DE/DX = 0.0 ! ! D9 D(21,1,2,17) -179.4836 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.4431 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -54.3078 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 61.2408 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 62.784 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) -175.0808 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -59.5322 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -55.0389 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 67.0964 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) -177.3551 -DE/DX = 0.0 ! ! D19 D(1,2,17,18) -55.0025 -DE/DX = 0.0 ! ! D20 D(3,2,17,18) -176.9241 -DE/DX = 0.0 ! ! D21 D(16,2,17,18) 65.172 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.0258 -DE/DX = 0.0 ! ! D23 D(2,3,4,9) -57.9751 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 61.021 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) 57.5429 -DE/DX = 0.0 ! ! D26 D(14,3,4,9) -179.458 -DE/DX = 0.0 ! ! D27 D(14,3,4,13) -60.462 -DE/DX = 0.0 ! ! D28 D(15,3,4,5) -59.1701 -DE/DX = 0.0 ! ! D29 D(15,3,4,9) 63.829 -DE/DX = 0.0 ! ! D30 D(15,3,4,13) -177.175 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -177.0714 -DE/DX = 0.0 ! ! D32 D(3,4,5,7) -56.6027 -DE/DX = 0.0 ! ! D33 D(3,4,5,8) 63.2396 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 58.9882 -DE/DX = 0.0 ! ! D35 D(9,4,5,7) 179.4569 -DE/DX = 0.0 ! ! D36 D(9,4,5,8) -60.7008 -DE/DX = 0.0 ! ! D37 D(13,4,5,6) -59.6707 -DE/DX = 0.0 ! ! D38 D(13,4,5,7) 60.798 -DE/DX = 0.0 ! ! D39 D(13,4,5,8) -179.3597 -DE/DX = 0.0 ! ! D40 D(3,4,9,10) -175.8662 -DE/DX = 0.0 ! ! D41 D(3,4,9,11) -56.5874 -DE/DX = 0.0 ! ! D42 D(3,4,9,12) 64.1995 -DE/DX = 0.0 ! ! D43 D(5,4,9,10) -53.3221 -DE/DX = 0.0 ! ! D44 D(5,4,9,11) 65.9566 -DE/DX = 0.0 ! ! D45 D(5,4,9,12) -173.2564 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 65.526 -DE/DX = 0.0 ! ! D47 D(13,4,9,11) -175.1953 -DE/DX = 0.0 ! ! D48 D(13,4,9,12) -54.4083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014907 0.016029 0.027287 2 6 0 0.020001 0.035050 1.546683 3 6 0 1.429488 -0.010765 2.106860 4 6 0 1.518886 -0.080843 3.632029 5 6 0 2.984023 -0.145894 4.057892 6 1 0 3.075940 -0.248762 5.142219 7 1 0 3.495137 -0.993317 3.593163 8 1 0 3.510242 0.767794 3.762065 9 6 0 0.820713 1.100391 4.301904 10 1 0 0.960623 1.066962 5.385590 11 1 0 1.235319 2.048335 3.941368 12 1 0 -0.253687 1.100457 4.107760 13 1 0 1.020718 -1.001219 3.951839 14 1 0 1.935777 -0.883425 1.676455 15 1 0 1.966996 0.879822 1.755394 16 1 0 -0.479326 0.949076 1.893957 17 8 0 -0.666065 -1.108855 2.078350 18 1 0 -1.552424 -1.126266 1.695237 19 1 0 0.501227 -0.892150 -0.335858 20 1 0 -1.006852 0.041174 -0.362616 21 1 0 0.546203 0.884010 -0.371326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519523 0.000000 3 C 2.515230 1.517416 0.000000 4 C 3.907109 2.570750 1.529393 0.000000 5 C 5.008757 3.889002 2.498272 1.527160 0.000000 6 H 5.966788 4.727281 3.461336 2.175612 1.093066 7 H 5.083920 4.161993 2.727894 2.177082 1.093314 8 H 5.170211 4.198406 2.770450 2.168546 1.095102 9 C 4.483025 3.060610 2.534461 1.526923 2.508521 10 H 5.541683 4.084950 3.483016 2.168891 2.707018 11 H 4.575992 3.356312 2.764600 2.170138 2.808235 12 H 4.230648 2.787313 2.841038 2.182614 3.469675 13 H 4.177147 2.803581 2.133551 1.094323 2.144153 14 H 2.686729 2.128528 1.096865 2.154577 2.704443 15 H 2.746478 2.132601 1.097993 2.155327 2.718076 16 H 2.144598 1.097894 2.147136 2.841562 4.228044 17 O 2.436380 1.435924 2.366001 2.871365 4.262514 18 H 2.558011 1.960419 3.210230 3.778494 5.207938 19 H 1.092324 2.152961 2.757786 4.175880 5.101589 20 H 1.093914 2.167922 3.469404 4.727729 5.958437 21 H 1.092959 2.162493 2.778888 4.231300 5.159616 6 7 8 9 10 6 H 0.000000 7 H 1.769085 0.000000 8 H 1.768284 1.769257 0.000000 9 C 2.759056 3.469650 2.763261 0.000000 10 H 2.502983 3.725762 3.037415 1.093192 0.000000 11 H 3.179085 3.805216 2.616717 1.095665 1.767577 12 H 3.738571 4.324625 3.794382 1.091800 1.763100 13 H 2.491412 2.500292 3.059927 2.139933 2.517265 14 H 3.703280 2.473348 3.091154 3.474460 4.302629 15 H 3.738186 3.036653 2.533946 2.801307 3.771754 16 H 4.962452 4.738834 4.409007 2.740658 3.778737 17 O 4.912194 4.429854 4.878345 3.469217 4.279968 18 H 5.837247 5.394226 5.787040 4.169472 4.974370 19 H 6.087070 4.940742 5.348136 5.057779 6.064992 20 H 6.859771 6.081633 6.159960 5.120516 6.161580 21 H 6.171054 5.285616 5.087627 4.686283 5.774711 11 12 13 14 15 11 H 0.000000 12 H 1.772935 0.000000 13 H 3.057113 2.462816 0.000000 14 H 3.770370 3.826328 2.455317 0.000000 15 H 2.584425 3.242489 3.042717 1.765290 0.000000 16 H 2.887952 2.230415 3.207594 3.039422 2.451221 17 O 4.129642 3.028138 2.523248 2.642332 3.315441 18 H 4.784841 3.530620 3.424755 3.496694 4.051459 19 H 5.242137 4.928095 4.320430 2.471318 3.108328 20 H 5.251695 4.655491 4.879769 3.697534 3.746074 21 H 4.519940 4.555094 4.740148 3.041077 2.557656 16 17 18 19 20 16 H 0.000000 17 O 2.074597 0.000000 18 H 2.344797 0.965769 0.000000 19 H 3.053469 2.690341 2.897869 0.000000 20 H 2.488914 2.719746 2.428029 1.773729 0.000000 21 H 2.487458 3.382605 3.565968 1.777084 1.767040 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503865 -0.689343 0.476609 2 6 0 1.269874 0.155962 0.208886 3 6 0 0.017370 -0.693380 0.097524 4 6 0 -1.257102 0.074408 -0.256405 5 6 0 -2.430159 -0.897944 -0.359770 6 1 0 -3.345090 -0.382248 -0.662681 7 1 0 -2.228817 -1.686544 -1.089776 8 1 0 -2.618977 -1.375202 0.607608 9 6 0 -1.563773 1.174253 0.757393 10 1 0 -2.515288 1.659294 0.524104 11 1 0 -1.641216 0.756900 1.767492 12 1 0 -0.792453 1.946941 0.764147 13 1 0 -1.102784 0.541164 -1.234089 14 1 0 0.197231 -1.462179 -0.663863 15 1 0 -0.129706 -1.213921 1.053031 16 1 0 1.147490 0.878103 1.026752 17 8 0 1.391442 0.865742 -1.033415 18 1 0 2.210449 1.376632 -1.002943 19 1 0 2.645706 -1.408905 -0.332887 20 1 0 3.399867 -0.065675 0.546367 21 1 0 2.401604 -1.234021 1.418643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768270 1.4326804 1.3226690 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55297 -11.27601 -11.21725 -11.21418 -11.21140 Alpha occ. eigenvalues -- -11.20404 -11.20366 -1.35535 -1.08993 -1.02451 Alpha occ. eigenvalues -- -0.92814 -0.92294 -0.81203 -0.75665 -0.69792 Alpha occ. eigenvalues -- -0.62908 -0.62159 -0.60536 -0.56857 -0.55475 Alpha occ. eigenvalues -- -0.53803 -0.52956 -0.52033 -0.51370 -0.49383 Alpha occ. eigenvalues -- -0.46327 -0.45414 -0.44065 -0.43182 Alpha virt. eigenvalues -- 0.06719 0.07825 0.08149 0.09254 0.10069 Alpha virt. eigenvalues -- 0.10853 0.11108 0.11638 0.12460 0.13570 Alpha virt. eigenvalues -- 0.13991 0.15131 0.15353 0.15881 0.17690 Alpha virt. eigenvalues -- 0.17987 0.19455 0.20388 0.20937 0.21447 Alpha virt. eigenvalues -- 0.24687 0.26286 0.27323 0.27790 0.28376 Alpha virt. eigenvalues -- 0.30296 0.30699 0.31267 0.31630 0.33675 Alpha virt. eigenvalues -- 0.34477 0.34773 0.35049 0.36511 0.37077 Alpha virt. eigenvalues -- 0.38237 0.39103 0.39471 0.40261 0.41003 Alpha virt. eigenvalues -- 0.41498 0.42972 0.44306 0.45031 0.46938 Alpha virt. eigenvalues -- 0.47628 0.49785 0.50942 0.53766 0.55539 Alpha virt. eigenvalues -- 0.57744 0.59395 0.59989 0.61808 0.63729 Alpha virt. eigenvalues -- 0.65984 0.67734 0.69473 0.72609 0.73285 Alpha virt. eigenvalues -- 0.74235 0.76317 0.77303 0.78391 0.79474 Alpha virt. eigenvalues -- 0.80764 0.82873 0.83639 0.84520 0.85087 Alpha virt. eigenvalues -- 0.85840 0.86601 0.88145 0.89050 0.90820 Alpha virt. eigenvalues -- 0.91789 0.92143 0.94429 0.95396 0.95950 Alpha virt. eigenvalues -- 0.96472 0.98932 1.01585 1.03606 1.07044 Alpha virt. eigenvalues -- 1.08188 1.10691 1.13283 1.14647 1.15898 Alpha virt. eigenvalues -- 1.17914 1.19168 1.22105 1.25195 1.27644 Alpha virt. eigenvalues -- 1.29632 1.30090 1.31703 1.35041 1.36821 Alpha virt. eigenvalues -- 1.38540 1.40441 1.42271 1.43515 1.47020 Alpha virt. eigenvalues -- 1.48482 1.49575 1.52642 1.55057 1.55559 Alpha virt. eigenvalues -- 1.57010 1.58057 1.61515 1.65273 1.66893 Alpha virt. eigenvalues -- 1.70040 1.70845 1.72423 1.74401 1.76481 Alpha virt. eigenvalues -- 1.78826 1.80332 1.83133 1.84878 1.95509 Alpha virt. eigenvalues -- 1.97121 2.02192 2.03358 2.07635 2.08716 Alpha virt. eigenvalues -- 2.10061 2.12062 2.15451 2.18265 2.20050 Alpha virt. eigenvalues -- 2.23285 2.27153 2.30669 2.35019 2.37879 Alpha virt. eigenvalues -- 2.41303 2.43504 2.46771 2.50833 2.54556 Alpha virt. eigenvalues -- 2.54886 2.56685 2.58342 2.60761 2.61798 Alpha virt. eigenvalues -- 2.63015 2.65669 2.66381 2.68464 2.69610 Alpha virt. eigenvalues -- 2.71085 2.71639 2.73141 2.74491 2.75018 Alpha virt. eigenvalues -- 2.75997 2.78199 2.78919 2.80702 2.83221 Alpha virt. eigenvalues -- 2.90292 2.95577 3.00529 3.00919 3.02303 Alpha virt. eigenvalues -- 3.04637 3.06608 3.08066 3.10756 3.11756 Alpha virt. eigenvalues -- 3.20639 3.23327 3.25495 3.29571 3.31137 Alpha virt. eigenvalues -- 3.35017 3.39922 3.47107 3.52647 3.62766 Alpha virt. eigenvalues -- 3.64321 3.65083 3.68644 3.70145 3.71951 Alpha virt. eigenvalues -- 3.73872 3.76572 3.79927 3.81192 3.81615 Alpha virt. eigenvalues -- 3.84612 3.86701 3.89507 3.90841 3.92403 Alpha virt. eigenvalues -- 3.95136 3.95721 3.97700 4.00950 4.01849 Alpha virt. eigenvalues -- 4.03400 4.05896 4.08360 4.09901 4.12290 Alpha virt. eigenvalues -- 4.15465 4.16412 4.21101 4.26532 4.33070 Alpha virt. eigenvalues -- 4.37467 4.46679 4.62635 4.63014 4.64435 Alpha virt. eigenvalues -- 4.65918 4.66786 4.69112 4.72289 4.77958 Alpha virt. eigenvalues -- 4.84039 4.94779 4.99453 5.05816 5.69665 Alpha virt. eigenvalues -- 6.01722 6.38250 7.49058 7.58581 7.63231 Alpha virt. eigenvalues -- 7.74448 7.91322 25.02104 25.07566 25.13253 Alpha virt. eigenvalues -- 25.21564 25.22546 25.25325 51.70423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.523574 -0.096887 0.185155 -0.197398 -0.007872 0.000480 2 C -0.096887 5.590949 -0.672962 0.537970 -0.194313 0.001038 3 C 0.185155 -0.672962 6.695080 -0.873169 0.322790 0.044395 4 C -0.197398 0.537970 -0.873169 6.032575 -0.278824 -0.079360 5 C -0.007872 -0.194313 0.322790 -0.278824 5.752768 0.437395 6 H 0.000480 0.001038 0.044395 -0.079360 0.437395 0.554617 7 H -0.000772 -0.005918 -0.003030 -0.060675 0.433128 -0.022878 8 H -0.001131 0.010309 -0.074415 0.083888 0.390394 -0.031178 9 C 0.002679 0.020263 0.002666 -0.085175 -0.180667 -0.017385 10 H 0.001460 0.003609 0.029574 -0.058269 -0.014149 0.002666 11 H -0.005401 -0.007152 -0.025986 0.033116 -0.008701 0.000088 12 H 0.006651 0.015359 -0.039775 -0.027597 0.003362 0.000047 13 H -0.004194 0.021297 -0.130706 0.627976 -0.065236 -0.006020 14 H -0.024729 -0.045931 0.454145 -0.036298 0.010815 -0.000164 15 H 0.007440 -0.090714 0.501131 -0.028721 -0.015347 -0.000266 16 H -0.028559 0.491888 -0.101955 0.016205 0.006258 -0.000017 17 O -0.037851 0.225722 -0.031453 -0.043714 0.013612 0.000078 18 H -0.023654 0.038668 -0.023130 0.004843 -0.002268 0.000000 19 H 0.431873 -0.005744 -0.038662 0.002983 -0.000105 0.000000 20 H 0.409956 -0.076649 0.046021 0.005543 0.000978 0.000000 21 H 0.426151 -0.019855 -0.031359 -0.003275 -0.000281 0.000001 7 8 9 10 11 12 1 C -0.000772 -0.001131 0.002679 0.001460 -0.005401 0.006651 2 C -0.005918 0.010309 0.020263 0.003609 -0.007152 0.015359 3 C -0.003030 -0.074415 0.002666 0.029574 -0.025986 -0.039775 4 C -0.060675 0.083888 -0.085175 -0.058269 0.033116 -0.027597 5 C 0.433128 0.390394 -0.180667 -0.014149 -0.008701 0.003362 6 H -0.022878 -0.031178 -0.017385 0.002666 0.000088 0.000047 7 H 0.559617 -0.033401 0.022982 0.000095 -0.000438 -0.000211 8 H -0.033401 0.547214 -0.016411 -0.000317 0.001434 -0.000335 9 C 0.022982 -0.016411 5.628836 0.427903 0.409539 0.436272 10 H 0.000095 -0.000317 0.427903 0.553023 -0.029156 -0.025011 11 H -0.000438 0.001434 0.409539 -0.029156 0.545368 -0.032422 12 H -0.000211 -0.000335 0.436272 -0.025011 -0.032422 0.549259 13 H -0.006140 0.004955 -0.074903 -0.004612 0.004593 -0.006144 14 H 0.001873 0.000046 0.004228 -0.000170 -0.000275 -0.000279 15 H -0.000097 0.001964 -0.015111 -0.000341 0.001244 0.000507 16 H -0.000011 -0.000020 -0.012985 0.000178 -0.000814 -0.004867 17 O 0.000063 -0.000138 -0.027173 0.000111 0.000313 0.001197 18 H -0.000004 -0.000001 0.006291 0.000012 -0.000048 0.000286 19 H -0.000009 -0.000002 -0.001170 0.000000 0.000007 -0.000024 20 H 0.000000 -0.000001 -0.002031 -0.000001 0.000003 0.000015 21 H 0.000009 0.000000 0.004416 -0.000002 0.000002 0.000000 13 14 15 16 17 18 1 C -0.004194 -0.024729 0.007440 -0.028559 -0.037851 -0.023654 2 C 0.021297 -0.045931 -0.090714 0.491888 0.225722 0.038668 3 C -0.130706 0.454145 0.501131 -0.101955 -0.031453 -0.023130 4 C 0.627976 -0.036298 -0.028721 0.016205 -0.043714 0.004843 5 C -0.065236 0.010815 -0.015347 0.006258 0.013612 -0.002268 6 H -0.006020 -0.000164 -0.000266 -0.000017 0.000078 0.000000 7 H -0.006140 0.001873 -0.000097 -0.000011 0.000063 -0.000004 8 H 0.004955 0.000046 0.001964 -0.000020 -0.000138 -0.000001 9 C -0.074903 0.004228 -0.015111 -0.012985 -0.027173 0.006291 10 H -0.004612 -0.000170 -0.000341 0.000178 0.000111 0.000012 11 H 0.004593 -0.000275 0.001244 -0.000814 0.000313 -0.000048 12 H -0.006144 -0.000279 0.000507 -0.004867 0.001197 0.000286 13 H 0.547679 -0.006161 0.005368 0.000222 -0.006141 -0.000231 14 H -0.006161 0.554514 -0.037669 0.006916 -0.005819 -0.000031 15 H 0.005368 -0.037669 0.559151 -0.004391 0.006972 -0.000369 16 H 0.000222 0.006916 -0.004391 0.622041 -0.058020 -0.004135 17 O -0.006141 -0.005819 0.006972 -0.058020 8.187715 0.265963 18 H -0.000231 -0.000031 -0.000369 -0.004135 0.265963 0.465147 19 H 0.000038 0.002968 0.000741 0.005826 -0.006166 -0.000694 20 H -0.000025 -0.000291 -0.000271 -0.006081 -0.005962 0.004135 21 H 0.000020 0.001139 0.001122 -0.003515 0.008093 0.000055 19 20 21 1 C 0.431873 0.409956 0.426151 2 C -0.005744 -0.076649 -0.019855 3 C -0.038662 0.046021 -0.031359 4 C 0.002983 0.005543 -0.003275 5 C -0.000105 0.000978 -0.000281 6 H 0.000000 0.000000 0.000001 7 H -0.000009 0.000000 0.000009 8 H -0.000002 -0.000001 0.000000 9 C -0.001170 -0.002031 0.004416 10 H 0.000000 -0.000001 -0.000002 11 H 0.000007 0.000003 0.000002 12 H -0.000024 0.000015 0.000000 13 H 0.000038 -0.000025 0.000020 14 H 0.002968 -0.000291 0.001139 15 H 0.000741 -0.000271 0.001122 16 H 0.005826 -0.006081 -0.003515 17 O -0.006166 -0.005962 0.008093 18 H -0.000694 0.004135 0.000055 19 H 0.529688 -0.026634 -0.030057 20 H -0.026634 0.570196 -0.023694 21 H -0.030057 -0.023694 0.545285 Mulliken charges: 1 1 C -0.566968 2 C 0.259054 3 C -0.234354 4 C 0.427375 5 C -0.603736 6 H 0.116463 7 H 0.115818 8 H 0.117146 9 C -0.533064 10 H 0.113395 11 H 0.114685 12 H 0.123711 13 H 0.098364 14 H 0.121173 15 H 0.107657 16 H 0.075836 17 O -0.487403 18 H 0.269167 19 H 0.135143 20 H 0.104794 21 H 0.125745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.201286 2 C 0.334890 3 C -0.005525 4 C 0.525739 5 C -0.254309 9 C -0.181273 17 O -0.218236 Electronic spatial extent (au): = 1040.0337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1865 Y= 0.0448 Z= 1.1766 Tot= 1.6716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5478 YY= -46.5413 ZZ= -48.8588 XY= 1.9309 XZ= 0.9049 YZ= 0.1710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7682 YY= -0.2253 ZZ= -2.5428 XY= 1.9309 XZ= 0.9049 YZ= 0.1710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1394 YYY= 6.6289 ZZZ= -1.1679 XYY= 8.8698 XXY= 12.3236 XXZ= -4.9898 XZZ= 1.4790 YZZ= -1.1147 YYZ= -3.2148 XYZ= -0.3236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -943.6704 YYYY= -276.7431 ZZZZ= -183.6431 XXXY= 24.0580 XXXZ= -14.9016 YYYX= 14.7419 YYYZ= -5.4076 ZZZX= -2.8671 ZZZY= -6.6037 XXYY= -196.7747 XXZZ= -192.3993 YYZZ= -73.5164 XXYZ= -10.9707 YYXZ= -5.7587 ZZXY= 4.5914 N-N= 3.344390316198D+02 E-N=-1.393916088121D+03 KE= 3.100698406194D+02 B after Tr= 0.007079 -0.005987 -0.020221 Rot= 0.999998 -0.000768 0.001165 -0.001110 Ang= -0.20 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 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,9,B11,4,A10,3,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 O,2,B16,1,A15,3,D14,0 H,17,B17,2,A16,1,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.51952287 B2=1.5174162 B3=1.52939266 B4=1.52715997 B5=1.09306645 B6=1.09331429 B7=1.09510167 B8=1.52692258 B9=1.09319172 B10=1.0956645 B11=1.09180039 B12=1.09432256 B13=1.09686452 B14=1.0979928 B15=1.09789375 B16=1.43592359 B17=0.96576949 B18=1.09232367 B19=1.09391413 B20=1.09295946 A1=111.8310225 A2=115.07628633 A3=109.64067952 A4=111.18094947 A5=111.28374966 A6=110.49557672 A7=112.04429387 A8=110.6536858 A9=110.60488918 A10=111.83839889 A11=107.65986265 A12=107.93330058 A13=108.18330645 A14=108.9764809 A15=111.01771987 A16=107.81732226 A17=109.95851066 A18=111.05373575 A19=110.67753439 D1=-176.44305515 D2=179.02582735 D3=-177.07143936 D4=-56.60274813 D5=63.23956773 D6=-57.97509644 D7=-175.86616322 D8=-56.58740359 D9=64.19954075 D10=61.02095175 D11=-54.30777947 D12=61.24079342 D13=120.97170778 D14=-118.72348604 D15=-55.00248545 D16=59.49897626 D17=179.53613969 D18=-60.76013758 1\1\GINC-COMPUTE-0-1\FOpt\RMP2-FC\6-311+G(2d,p)\C6H14O1\ZDANOVSKAIA\16 -Aug-2017\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\(R)-4-me thyl-2-pentanol\\0,1\C,0.0090520033,0.01406847,0.0292808343\C,0.014146 2333,0.0330899231,1.5486761049\C,1.4236333748,-0.0127253297,2.10885365 88\C,1.5130308446,-0.0828031223,3.6340222093\C,2.9781677501,-0.1478544 889,4.059885718\H,3.0700848184,-0.2507217572,5.1442121647\H,3.48928194 41,-0.9952769954,3.5951562246\H,3.504386961,0.7658341904,3.7640580638\ C,0.8148580932,1.0984313828,4.3038971265\H,0.9547680261,1.0650016804,5 .3875833379\H,1.2294639461,2.0463747121,3.9433612231\H,-0.2595423906,1 .0984967931,4.1097536521\H,1.0148628677,-1.0031790882,3.953832484\H,1. 9299216821,-0.8853853333,1.6784486925\H,1.9611406024,0.8778621159,1.75 73878989\H,-0.4851809365,0.9471159259,1.8959505507\O,-0.6719203509,-1. 1108150795,2.0803438167\H,-1.558279079,-1.1282260214,1.6972305551\H,0. 4953725116,-0.8941102829,-0.3338647624\H,-1.0127068427,0.0392138263,-0 .3606226039\H,0.5403484136,0.8820502071,-0.3693320141\\Version=EM64L-G 09RevD.01\State=1-A\HF=-310.3157347\MP2=-311.4964065\RMSD=3.134e-09\RM SF=3.975e-05\Dipole=-0.2642027,0.3617047,-0.4239545\PG=C01 [X(C6H14O1) ]\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 16 hours 16 minutes 25.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 16 13:58:51 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/151919/Gau-9524.chk" ----------------------- (R)-4-methyl-2-pentanol ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0149069149,0.01602858,0.0272873005 C,0,0.0200011449,0.0350500331,1.5466825711 C,0,1.4294882864,-0.0107652197,2.1068601249 C,0,1.5188857562,-0.0808430123,3.6320286755 C,0,2.9840226617,-0.1458943789,4.0578921841 H,0,3.07593973,-0.2487616472,5.1422186309 H,0,3.4951368557,-0.9933168854,3.5931626908 H,0,3.5102418726,0.7677943004,3.76206453 C,0,0.8207130049,1.1003914928,4.3019035927 H,0,0.9606229378,1.0669617904,5.3855898041 H,0,1.2353188577,2.0483348221,3.9413676893 H,0,-0.253687479,1.1004569031,4.1077601183 H,0,1.0207177794,-1.0012189782,3.9518389502 H,0,1.9357765937,-0.8834252233,1.6764551586 H,0,1.966995514,0.8798222258,1.755394365 H,0,-0.4793260249,0.9490760358,1.8939570169 O,0,-0.6660654393,-1.1088549695,2.0783502829 H,0,-1.5524241674,-1.1262659114,1.6952370213 H,0,0.5012274232,-0.8921501729,-0.3358582963 H,0,-1.0068519311,0.0411739363,-0.3626161377 H,0,0.5462033252,0.8840103171,-0.3713255479 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0923 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5174 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0979 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.4359 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5294 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0969 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.098 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5272 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.5269 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0943 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0931 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0951 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0932 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0918 calculate D2E/DX2 analytically ! ! R20 R(17,18) 0.9658 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 109.9585 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 111.0537 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.6775 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 108.4493 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 108.8206 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.806 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.831 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 108.9765 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 111.0177 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.3187 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 106.4431 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 109.196 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.0763 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 107.9333 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 108.1833 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.14 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.1332 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 107.0824 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.6407 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 112.0443 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 107.6599 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 110.4436 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 108.6279 calculate D2E/DX2 analytically ! ! A24 A(9,4,13) 108.3172 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.1809 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.2837 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 110.4956 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.0237 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.8237 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.8923 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 110.6537 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 110.6049 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 111.8384 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 107.7114 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 107.5909 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 108.289 calculate D2E/DX2 analytically ! ! A37 A(2,17,18) 107.8173 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 59.499 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,16) -179.5293 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,17) -59.2245 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 179.5361 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,16) -59.4922 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) 60.8127 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -60.7601 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,16) 60.2116 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,17) -179.4836 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -176.4431 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -54.3078 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) 61.2408 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 62.784 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,14) -175.0808 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) -59.5322 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) -55.0389 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,14) 67.0964 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,15) -177.3551 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,18) -55.0025 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,18) -176.9241 calculate D2E/DX2 analytically ! ! D21 D(16,2,17,18) 65.172 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.0258 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,9) -57.9751 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 61.021 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,5) 57.5429 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,9) -179.458 calculate D2E/DX2 analytically ! ! D27 D(14,3,4,13) -60.462 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,5) -59.1701 calculate D2E/DX2 analytically ! ! D29 D(15,3,4,9) 63.829 calculate D2E/DX2 analytically ! ! D30 D(15,3,4,13) -177.175 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -177.0714 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,7) -56.6027 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,8) 63.2396 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,6) 58.9882 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,7) 179.4569 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,8) -60.7008 calculate D2E/DX2 analytically ! ! D37 D(13,4,5,6) -59.6707 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,7) 60.798 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,8) -179.3597 calculate D2E/DX2 analytically ! ! D40 D(3,4,9,10) -175.8662 calculate D2E/DX2 analytically ! ! D41 D(3,4,9,11) -56.5874 calculate D2E/DX2 analytically ! ! D42 D(3,4,9,12) 64.1995 calculate D2E/DX2 analytically ! ! D43 D(5,4,9,10) -53.3221 calculate D2E/DX2 analytically ! ! D44 D(5,4,9,11) 65.9566 calculate D2E/DX2 analytically ! ! D45 D(5,4,9,12) -173.2564 calculate D2E/DX2 analytically ! ! D46 D(13,4,9,10) 65.526 calculate D2E/DX2 analytically ! ! D47 D(13,4,9,11) -175.1953 calculate D2E/DX2 analytically ! ! D48 D(13,4,9,12) -54.4083 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 0.014907 0.016029 0.027287 2 6 0 0.020001 0.035050 1.546683 3 6 0 1.429488 -0.010765 2.106860 4 6 0 1.518886 -0.080843 3.632029 5 6 0 2.984023 -0.145894 4.057892 6 1 0 3.075940 -0.248762 5.142219 7 1 0 3.495137 -0.993317 3.593163 8 1 0 3.510242 0.767794 3.762065 9 6 0 0.820713 1.100391 4.301904 10 1 0 0.960623 1.066962 5.385590 11 1 0 1.235319 2.048335 3.941368 12 1 0 -0.253687 1.100457 4.107760 13 1 0 1.020718 -1.001219 3.951839 14 1 0 1.935777 -0.883425 1.676455 15 1 0 1.966996 0.879822 1.755394 16 1 0 -0.479326 0.949076 1.893957 17 8 0 -0.666065 -1.108855 2.078350 18 1 0 -1.552424 -1.126266 1.695237 19 1 0 0.501227 -0.892150 -0.335858 20 1 0 -1.006852 0.041174 -0.362616 21 1 0 0.546203 0.884010 -0.371326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519523 0.000000 3 C 2.515230 1.517416 0.000000 4 C 3.907109 2.570750 1.529393 0.000000 5 C 5.008757 3.889002 2.498272 1.527160 0.000000 6 H 5.966788 4.727281 3.461336 2.175612 1.093066 7 H 5.083920 4.161993 2.727894 2.177082 1.093314 8 H 5.170211 4.198406 2.770450 2.168546 1.095102 9 C 4.483025 3.060610 2.534461 1.526923 2.508521 10 H 5.541683 4.084950 3.483016 2.168891 2.707018 11 H 4.575992 3.356312 2.764600 2.170138 2.808235 12 H 4.230648 2.787313 2.841038 2.182614 3.469675 13 H 4.177147 2.803581 2.133551 1.094323 2.144153 14 H 2.686729 2.128528 1.096865 2.154577 2.704443 15 H 2.746478 2.132601 1.097993 2.155327 2.718076 16 H 2.144598 1.097894 2.147136 2.841562 4.228044 17 O 2.436380 1.435924 2.366001 2.871365 4.262514 18 H 2.558011 1.960419 3.210230 3.778494 5.207938 19 H 1.092324 2.152961 2.757786 4.175880 5.101589 20 H 1.093914 2.167922 3.469404 4.727729 5.958437 21 H 1.092959 2.162493 2.778888 4.231300 5.159616 6 7 8 9 10 6 H 0.000000 7 H 1.769085 0.000000 8 H 1.768284 1.769257 0.000000 9 C 2.759056 3.469650 2.763261 0.000000 10 H 2.502983 3.725762 3.037415 1.093192 0.000000 11 H 3.179085 3.805216 2.616717 1.095665 1.767577 12 H 3.738571 4.324625 3.794382 1.091800 1.763100 13 H 2.491412 2.500292 3.059927 2.139933 2.517265 14 H 3.703280 2.473348 3.091154 3.474460 4.302629 15 H 3.738186 3.036653 2.533946 2.801307 3.771754 16 H 4.962452 4.738834 4.409007 2.740658 3.778737 17 O 4.912194 4.429854 4.878345 3.469217 4.279968 18 H 5.837247 5.394226 5.787040 4.169472 4.974370 19 H 6.087070 4.940742 5.348136 5.057779 6.064992 20 H 6.859771 6.081633 6.159960 5.120516 6.161580 21 H 6.171054 5.285616 5.087627 4.686283 5.774711 11 12 13 14 15 11 H 0.000000 12 H 1.772935 0.000000 13 H 3.057113 2.462816 0.000000 14 H 3.770370 3.826328 2.455317 0.000000 15 H 2.584425 3.242489 3.042717 1.765290 0.000000 16 H 2.887952 2.230415 3.207594 3.039422 2.451221 17 O 4.129642 3.028138 2.523248 2.642332 3.315441 18 H 4.784841 3.530620 3.424755 3.496694 4.051459 19 H 5.242137 4.928095 4.320430 2.471318 3.108328 20 H 5.251695 4.655491 4.879769 3.697534 3.746074 21 H 4.519940 4.555094 4.740148 3.041077 2.557656 16 17 18 19 20 16 H 0.000000 17 O 2.074597 0.000000 18 H 2.344797 0.965769 0.000000 19 H 3.053469 2.690341 2.897869 0.000000 20 H 2.488914 2.719746 2.428029 1.773729 0.000000 21 H 2.487458 3.382605 3.565968 1.777084 1.767040 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503865 -0.689343 0.476609 2 6 0 1.269874 0.155962 0.208886 3 6 0 0.017370 -0.693380 0.097524 4 6 0 -1.257102 0.074408 -0.256405 5 6 0 -2.430159 -0.897944 -0.359770 6 1 0 -3.345090 -0.382248 -0.662681 7 1 0 -2.228817 -1.686544 -1.089776 8 1 0 -2.618977 -1.375202 0.607608 9 6 0 -1.563773 1.174253 0.757393 10 1 0 -2.515288 1.659294 0.524104 11 1 0 -1.641216 0.756900 1.767492 12 1 0 -0.792453 1.946941 0.764147 13 1 0 -1.102784 0.541164 -1.234089 14 1 0 0.197231 -1.462179 -0.663863 15 1 0 -0.129706 -1.213921 1.053031 16 1 0 1.147490 0.878103 1.026752 17 8 0 1.391442 0.865742 -1.033415 18 1 0 2.210449 1.376632 -1.002943 19 1 0 2.645706 -1.408905 -0.332887 20 1 0 3.399867 -0.065675 0.546367 21 1 0 2.401604 -1.234021 1.418643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768270 1.4326804 1.3226690 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.4390316198 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 8.16D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151919/Gau-9524.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(RHF) = -310.315734732 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 266 NOA= 22 NOB= 22 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.78303335D+02 Disk-based method using ON**2 memory for 22 occupieds at a time. Permanent disk used for amplitudes= 62106052 words. Estimated scratch disk usage= 978446056 words. Actual scratch disk usage= 889743080 words. GetIJB would need an additional 15901747 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 8 to 29 NPSUse= 11 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4589699519D-01 E2= -0.1404248468D+00 alpha-beta T2 = 0.2771318683D+00 E2= -0.8998221235D+00 beta-beta T2 = 0.4589699519D-01 E2= -0.1404248468D+00 ANorm= 0.1170011051D+01 E2 = -0.1180671817D+01 EUMP2 = -0.31149640654926D+03 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 66. 63 vectors produced by pass 0 Test12= 1.07D-14 1.52D-09 XBig12= 1.87D+01 8.25D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.07D-14 1.52D-09 XBig12= 7.83D-01 7.28D-02. 63 vectors produced by pass 2 Test12= 1.07D-14 1.52D-09 XBig12= 1.32D-02 1.15D-02. 63 vectors produced by pass 3 Test12= 1.07D-14 1.52D-09 XBig12= 1.43D-04 1.02D-03. 63 vectors produced by pass 4 Test12= 1.07D-14 1.52D-09 XBig12= 1.15D-06 8.99D-05. 63 vectors produced by pass 5 Test12= 1.07D-14 1.52D-09 XBig12= 6.87D-09 6.30D-06. 55 vectors produced by pass 6 Test12= 1.07D-14 1.52D-09 XBig12= 3.37D-11 5.09D-07. 6 vectors produced by pass 7 Test12= 1.07D-14 1.52D-09 XBig12= 1.64D-13 4.29D-08. 3 vectors produced by pass 8 Test12= 1.07D-14 1.52D-09 XBig12= 7.57D-16 3.20D-09. 3 vectors produced by pass 9 Test12= 1.07D-14 1.52D-09 XBig12= 1.70D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 445 with 66 vectors. 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. MDV= 268435456. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 100139552 In DefCFB: NBatch= 1 ICI= 29 ICA=244 LFMax= 29 Large arrays: LIAPS= 2217646704 LIARS= 412254836 words. Semi-Direct transformation. ModeAB= 4 MOrb= 29 LenV= 266557795 LASXX= 274836625 LTotXX= 274836625 LenRXX= 552677476 LTotAB= 277840851 MaxLAS= 314716584 LenRXY= 0 NonZer= 827514101 LenScr= 1246141440 LnRSAI= 314716584 LnScr1= 473927680 LExtra= 0 Total= 2587463180 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 29. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4589699519D-01 E2= -0.1404248468D+00 alpha-beta T2 = 0.2771318683D+00 E2= -0.8998221235D+00 beta-beta T2 = 0.4589699519D-01 E2= -0.1404248468D+00 ANorm= 0.1654645496D+01 E2 = -0.1180671817D+01 EUMP2 = -0.31149640654926D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-03 Max=2.51D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.03D-04 Max=5.98D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=1.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.75D-05 Max=4.91D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.87D-05 Max=3.12D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.48D-06 Max=4.32D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-06 Max=1.53D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.77D-07 Max=3.32D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.69D-08 Max=9.32D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.25D-08 Max=2.10D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.56D-09 Max=5.89D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.83D-09 Max=1.89D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.46D-10 Max=4.98D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.17D-11 Max=8.16D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. Would need an additional 1451553691 words for in-memory AO integral storage. DD1Dir will call FoFJK 4 times, MxPair= 218 NAB= 435 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 218 IRICut= 272 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 218 NMatS0= 0 NMatT0= 109 NMatD0= 218 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 7.28% of shell-pairs survive. Discarding MO integrals. ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55297 -11.27601 -11.21725 -11.21418 -11.21140 Alpha occ. eigenvalues -- -11.20404 -11.20366 -1.35535 -1.08993 -1.02451 Alpha occ. eigenvalues -- -0.92814 -0.92294 -0.81203 -0.75665 -0.69792 Alpha occ. eigenvalues -- -0.62908 -0.62159 -0.60536 -0.56857 -0.55475 Alpha occ. eigenvalues -- -0.53803 -0.52956 -0.52033 -0.51370 -0.49383 Alpha occ. eigenvalues -- -0.46327 -0.45414 -0.44065 -0.43182 Alpha virt. eigenvalues -- 0.06719 0.07825 0.08149 0.09254 0.10069 Alpha virt. eigenvalues -- 0.10853 0.11108 0.11638 0.12460 0.13570 Alpha virt. eigenvalues -- 0.13991 0.15131 0.15353 0.15881 0.17690 Alpha virt. eigenvalues -- 0.17987 0.19455 0.20388 0.20937 0.21447 Alpha virt. eigenvalues -- 0.24687 0.26286 0.27323 0.27790 0.28376 Alpha virt. eigenvalues -- 0.30296 0.30699 0.31267 0.31630 0.33675 Alpha virt. eigenvalues -- 0.34477 0.34773 0.35049 0.36511 0.37077 Alpha virt. eigenvalues -- 0.38237 0.39103 0.39471 0.40261 0.41003 Alpha virt. eigenvalues -- 0.41498 0.42972 0.44306 0.45031 0.46938 Alpha virt. eigenvalues -- 0.47628 0.49785 0.50942 0.53766 0.55539 Alpha virt. eigenvalues -- 0.57744 0.59395 0.59989 0.61808 0.63729 Alpha virt. eigenvalues -- 0.65984 0.67734 0.69473 0.72609 0.73285 Alpha virt. eigenvalues -- 0.74235 0.76317 0.77303 0.78391 0.79474 Alpha virt. eigenvalues -- 0.80764 0.82873 0.83639 0.84520 0.85087 Alpha virt. eigenvalues -- 0.85840 0.86601 0.88145 0.89050 0.90820 Alpha virt. eigenvalues -- 0.91789 0.92143 0.94429 0.95396 0.95950 Alpha virt. eigenvalues -- 0.96472 0.98932 1.01585 1.03606 1.07044 Alpha virt. eigenvalues -- 1.08188 1.10691 1.13283 1.14647 1.15898 Alpha virt. eigenvalues -- 1.17914 1.19168 1.22105 1.25195 1.27644 Alpha virt. eigenvalues -- 1.29632 1.30090 1.31703 1.35041 1.36821 Alpha virt. eigenvalues -- 1.38540 1.40441 1.42271 1.43515 1.47020 Alpha virt. eigenvalues -- 1.48482 1.49575 1.52642 1.55057 1.55559 Alpha virt. eigenvalues -- 1.57010 1.58057 1.61515 1.65273 1.66893 Alpha virt. eigenvalues -- 1.70040 1.70845 1.72423 1.74401 1.76481 Alpha virt. eigenvalues -- 1.78826 1.80332 1.83133 1.84878 1.95509 Alpha virt. eigenvalues -- 1.97121 2.02192 2.03358 2.07635 2.08716 Alpha virt. eigenvalues -- 2.10061 2.12062 2.15451 2.18265 2.20050 Alpha virt. eigenvalues -- 2.23285 2.27153 2.30669 2.35019 2.37879 Alpha virt. eigenvalues -- 2.41303 2.43504 2.46771 2.50833 2.54556 Alpha virt. eigenvalues -- 2.54886 2.56685 2.58342 2.60761 2.61798 Alpha virt. eigenvalues -- 2.63015 2.65669 2.66381 2.68464 2.69610 Alpha virt. eigenvalues -- 2.71085 2.71639 2.73141 2.74491 2.75018 Alpha virt. eigenvalues -- 2.75997 2.78199 2.78919 2.80702 2.83221 Alpha virt. eigenvalues -- 2.90292 2.95577 3.00529 3.00919 3.02303 Alpha virt. eigenvalues -- 3.04637 3.06608 3.08066 3.10756 3.11756 Alpha virt. eigenvalues -- 3.20639 3.23327 3.25495 3.29571 3.31137 Alpha virt. eigenvalues -- 3.35017 3.39922 3.47107 3.52647 3.62766 Alpha virt. eigenvalues -- 3.64321 3.65083 3.68644 3.70145 3.71951 Alpha virt. eigenvalues -- 3.73872 3.76572 3.79927 3.81192 3.81615 Alpha virt. eigenvalues -- 3.84612 3.86701 3.89507 3.90841 3.92403 Alpha virt. eigenvalues -- 3.95136 3.95721 3.97700 4.00950 4.01849 Alpha virt. eigenvalues -- 4.03400 4.05896 4.08360 4.09901 4.12290 Alpha virt. eigenvalues -- 4.15465 4.16412 4.21101 4.26532 4.33070 Alpha virt. eigenvalues -- 4.37467 4.46679 4.62635 4.63014 4.64435 Alpha virt. eigenvalues -- 4.65918 4.66786 4.69112 4.72289 4.77958 Alpha virt. eigenvalues -- 4.84039 4.94779 4.99453 5.05816 5.69665 Alpha virt. eigenvalues -- 6.01722 6.38250 7.49058 7.58581 7.63231 Alpha virt. eigenvalues -- 7.74448 7.91322 25.02104 25.07566 25.13253 Alpha virt. eigenvalues -- 25.21564 25.22546 25.25325 51.70423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.523574 -0.096887 0.185155 -0.197398 -0.007872 0.000480 2 C -0.096887 5.590949 -0.672962 0.537970 -0.194313 0.001038 3 C 0.185155 -0.672962 6.695080 -0.873169 0.322790 0.044395 4 C -0.197398 0.537970 -0.873169 6.032576 -0.278824 -0.079360 5 C -0.007872 -0.194313 0.322790 -0.278824 5.752768 0.437395 6 H 0.000480 0.001038 0.044395 -0.079360 0.437395 0.554617 7 H -0.000772 -0.005918 -0.003030 -0.060675 0.433128 -0.022878 8 H -0.001131 0.010309 -0.074415 0.083889 0.390394 -0.031178 9 C 0.002679 0.020263 0.002666 -0.085175 -0.180667 -0.017385 10 H 0.001460 0.003609 0.029574 -0.058269 -0.014149 0.002666 11 H -0.005401 -0.007152 -0.025986 0.033116 -0.008701 0.000088 12 H 0.006651 0.015359 -0.039775 -0.027597 0.003362 0.000047 13 H -0.004194 0.021297 -0.130706 0.627976 -0.065236 -0.006020 14 H -0.024729 -0.045931 0.454145 -0.036298 0.010815 -0.000164 15 H 0.007440 -0.090714 0.501131 -0.028721 -0.015347 -0.000266 16 H -0.028559 0.491888 -0.101955 0.016205 0.006258 -0.000017 17 O -0.037851 0.225722 -0.031453 -0.043714 0.013612 0.000078 18 H -0.023654 0.038668 -0.023130 0.004843 -0.002268 0.000000 19 H 0.431873 -0.005744 -0.038662 0.002983 -0.000105 0.000000 20 H 0.409956 -0.076649 0.046021 0.005543 0.000978 0.000000 21 H 0.426151 -0.019855 -0.031359 -0.003275 -0.000281 0.000001 7 8 9 10 11 12 1 C -0.000772 -0.001131 0.002679 0.001460 -0.005401 0.006651 2 C -0.005918 0.010309 0.020263 0.003609 -0.007152 0.015359 3 C -0.003030 -0.074415 0.002666 0.029574 -0.025986 -0.039775 4 C -0.060675 0.083889 -0.085175 -0.058269 0.033116 -0.027597 5 C 0.433128 0.390394 -0.180667 -0.014149 -0.008701 0.003362 6 H -0.022878 -0.031178 -0.017385 0.002666 0.000088 0.000047 7 H 0.559617 -0.033401 0.022982 0.000095 -0.000438 -0.000211 8 H -0.033401 0.547214 -0.016411 -0.000317 0.001434 -0.000335 9 C 0.022982 -0.016411 5.628836 0.427903 0.409539 0.436272 10 H 0.000095 -0.000317 0.427903 0.553023 -0.029156 -0.025011 11 H -0.000438 0.001434 0.409539 -0.029156 0.545368 -0.032422 12 H -0.000211 -0.000335 0.436272 -0.025011 -0.032422 0.549259 13 H -0.006140 0.004955 -0.074903 -0.004612 0.004593 -0.006144 14 H 0.001873 0.000046 0.004228 -0.000170 -0.000275 -0.000279 15 H -0.000097 0.001964 -0.015111 -0.000341 0.001244 0.000507 16 H -0.000011 -0.000020 -0.012985 0.000178 -0.000814 -0.004867 17 O 0.000063 -0.000138 -0.027173 0.000111 0.000313 0.001197 18 H -0.000004 -0.000001 0.006291 0.000012 -0.000048 0.000286 19 H -0.000009 -0.000002 -0.001170 0.000000 0.000007 -0.000024 20 H 0.000000 -0.000001 -0.002031 -0.000001 0.000003 0.000015 21 H 0.000009 0.000000 0.004416 -0.000002 0.000002 0.000000 13 14 15 16 17 18 1 C -0.004194 -0.024729 0.007440 -0.028559 -0.037851 -0.023654 2 C 0.021297 -0.045931 -0.090714 0.491888 0.225722 0.038668 3 C -0.130706 0.454145 0.501131 -0.101955 -0.031453 -0.023130 4 C 0.627976 -0.036298 -0.028721 0.016205 -0.043714 0.004843 5 C -0.065236 0.010815 -0.015347 0.006258 0.013612 -0.002268 6 H -0.006020 -0.000164 -0.000266 -0.000017 0.000078 0.000000 7 H -0.006140 0.001873 -0.000097 -0.000011 0.000063 -0.000004 8 H 0.004955 0.000046 0.001964 -0.000020 -0.000138 -0.000001 9 C -0.074903 0.004228 -0.015111 -0.012985 -0.027173 0.006291 10 H -0.004612 -0.000170 -0.000341 0.000178 0.000111 0.000012 11 H 0.004593 -0.000275 0.001244 -0.000814 0.000313 -0.000048 12 H -0.006144 -0.000279 0.000507 -0.004867 0.001197 0.000286 13 H 0.547679 -0.006161 0.005368 0.000222 -0.006141 -0.000231 14 H -0.006161 0.554514 -0.037669 0.006916 -0.005819 -0.000031 15 H 0.005368 -0.037669 0.559151 -0.004391 0.006972 -0.000369 16 H 0.000222 0.006916 -0.004391 0.622041 -0.058020 -0.004135 17 O -0.006141 -0.005819 0.006972 -0.058020 8.187715 0.265963 18 H -0.000231 -0.000031 -0.000369 -0.004135 0.265963 0.465147 19 H 0.000038 0.002968 0.000741 0.005826 -0.006166 -0.000694 20 H -0.000025 -0.000291 -0.000271 -0.006081 -0.005962 0.004135 21 H 0.000020 0.001139 0.001122 -0.003515 0.008093 0.000055 19 20 21 1 C 0.431873 0.409956 0.426151 2 C -0.005744 -0.076649 -0.019855 3 C -0.038662 0.046021 -0.031359 4 C 0.002983 0.005543 -0.003275 5 C -0.000105 0.000978 -0.000281 6 H 0.000000 0.000000 0.000001 7 H -0.000009 0.000000 0.000009 8 H -0.000002 -0.000001 0.000000 9 C -0.001170 -0.002031 0.004416 10 H 0.000000 -0.000001 -0.000002 11 H 0.000007 0.000003 0.000002 12 H -0.000024 0.000015 0.000000 13 H 0.000038 -0.000025 0.000020 14 H 0.002968 -0.000291 0.001139 15 H 0.000741 -0.000271 0.001122 16 H 0.005826 -0.006081 -0.003515 17 O -0.006166 -0.005962 0.008093 18 H -0.000694 0.004135 0.000055 19 H 0.529688 -0.026634 -0.030057 20 H -0.026634 0.570196 -0.023694 21 H -0.030057 -0.023694 0.545285 Mulliken charges: 1 1 C -0.566968 2 C 0.259054 3 C -0.234354 4 C 0.427375 5 C -0.603736 6 H 0.116463 7 H 0.115818 8 H 0.117146 9 C -0.533064 10 H 0.113395 11 H 0.114685 12 H 0.123711 13 H 0.098364 14 H 0.121173 15 H 0.107657 16 H 0.075836 17 O -0.487403 18 H 0.269167 19 H 0.135143 20 H 0.104794 21 H 0.125745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.201286 2 C 0.334890 3 C -0.005525 4 C 0.525739 5 C -0.254309 9 C -0.181273 17 O -0.218236 APT charges: 1 1 C -0.010053 2 C 0.468101 3 C 0.035480 4 C 0.096927 5 C 0.045906 6 H -0.027303 7 H -0.018363 8 H -0.018545 9 C 0.027046 10 H -0.019003 11 H -0.017434 12 H -0.011414 13 H -0.027598 14 H -0.028614 15 H -0.023448 16 H -0.073861 17 O -0.607059 18 H 0.239066 19 H -0.000046 20 H -0.030122 21 H 0.000338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039883 2 C 0.394240 3 C -0.016582 4 C 0.069328 5 C -0.018305 9 C -0.020805 17 O -0.367993 Electronic spatial extent (au): = 1040.0337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1865 Y= 0.0448 Z= 1.1766 Tot= 1.6716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5478 YY= -46.5413 ZZ= -48.8588 XY= 1.9309 XZ= 0.9049 YZ= 0.1710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7682 YY= -0.2253 ZZ= -2.5428 XY= 1.9309 XZ= 0.9049 YZ= 0.1710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1394 YYY= 6.6289 ZZZ= -1.1679 XYY= 8.8698 XXY= 12.3236 XXZ= -4.9898 XZZ= 1.4790 YZZ= -1.1147 YYZ= -3.2148 XYZ= -0.3236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -943.6704 YYYY= -276.7431 ZZZZ= -183.6431 XXXY= 24.0580 XXXZ= -14.9016 YYYX= 14.7419 YYYZ= -5.4076 ZZZX= -2.8671 ZZZY= -6.6037 XXYY= -196.7747 XXZZ= -192.3993 YYZZ= -73.5164 XXYZ= -10.9707 YYXZ= -5.7587 ZZXY= 4.5914 N-N= 3.344390316198D+02 E-N=-1.393916088032D+03 KE= 3.100698405564D+02 Exact polarizability: 87.808 -0.197 75.151 0.622 0.441 70.864 Approx polarizability: 64.939 0.624 65.116 -0.275 -0.533 66.005 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1509 -0.0009 -0.0007 0.0004 2.4851 5.2472 Low frequencies --- 59.0336 120.8536 170.4303 Diagonal vibrational polarizability: 14.5713688 29.7231032 9.2449728 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 -- 59.0318 120.8536 170.4303 Red. masses -- 3.0168 2.3633 3.0478 Frc consts -- 0.0062 0.0203 0.0522 IR Inten -- 0.6594 2.8755 0.9453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.09 0.06 -0.04 -0.14 0.07 0.17 0.05 2 6 0.02 0.05 -0.06 0.04 -0.01 0.05 -0.06 -0.05 0.02 3 6 0.00 0.06 0.03 0.00 0.02 0.21 0.00 -0.14 0.01 4 6 -0.01 0.06 0.06 0.05 0.01 0.04 0.06 -0.05 -0.01 5 6 0.03 0.04 -0.12 0.06 0.01 -0.12 -0.07 0.13 -0.09 6 1 0.02 0.06 -0.06 0.10 0.02 -0.22 0.04 0.28 -0.17 7 1 0.07 0.17 -0.25 0.15 0.03 -0.11 -0.14 0.10 -0.08 8 1 0.02 -0.12 -0.21 -0.07 -0.01 -0.15 -0.24 0.16 -0.11 9 6 -0.10 -0.09 0.20 -0.08 0.04 -0.03 0.19 -0.04 0.02 10 1 -0.09 -0.07 0.21 0.02 0.13 -0.25 0.19 0.00 0.11 11 1 -0.16 -0.24 0.13 -0.35 0.04 -0.05 0.27 -0.03 0.03 12 1 -0.11 -0.07 0.38 -0.01 -0.04 0.14 0.21 -0.06 -0.05 13 1 0.02 0.20 0.13 0.19 -0.02 0.05 0.15 -0.03 0.02 14 1 -0.03 0.04 0.04 -0.03 -0.13 0.35 0.03 -0.13 0.00 15 1 0.03 0.08 0.04 -0.02 0.19 0.30 -0.02 -0.15 0.01 16 1 0.02 0.18 -0.18 0.17 0.00 0.06 -0.15 -0.05 0.00 17 8 0.06 -0.15 -0.17 -0.11 -0.01 0.03 -0.17 -0.06 0.00 18 1 0.06 -0.15 -0.23 -0.06 -0.09 -0.11 -0.25 0.05 -0.03 19 1 -0.03 -0.09 0.22 -0.07 -0.01 -0.19 0.21 0.15 0.09 20 1 0.01 0.04 -0.01 0.08 -0.07 -0.24 -0.04 0.33 0.03 21 1 -0.03 0.23 0.19 0.17 -0.08 -0.15 0.17 0.20 0.08 4 5 6 A A A Frequencies -- 241.3544 255.8076 262.7721 Red. masses -- 1.0428 1.0756 1.1806 Frc consts -- 0.0358 0.0415 0.0480 IR Inten -- 0.0692 0.1418 2.5742 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.03 0.00 -0.04 -0.02 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 3 6 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.04 4 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 5 6 -0.01 0.00 0.03 0.02 -0.02 -0.02 0.05 -0.03 -0.04 6 1 -0.11 0.07 0.48 -0.02 -0.01 0.11 -0.03 -0.03 0.22 7 1 -0.21 0.25 -0.30 -0.01 0.07 -0.11 0.00 0.16 -0.27 8 1 0.30 -0.33 -0.08 0.11 -0.13 -0.05 0.24 -0.28 -0.13 9 6 0.01 0.01 -0.03 0.03 0.01 -0.01 0.04 0.03 0.00 10 1 0.17 0.23 -0.24 -0.01 -0.03 0.05 -0.14 -0.21 0.26 11 1 -0.32 -0.01 -0.06 0.13 0.03 0.01 0.46 0.11 0.06 12 1 0.17 -0.15 0.18 0.00 0.03 -0.09 -0.12 0.20 -0.32 13 1 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 14 1 -0.01 -0.02 -0.01 0.01 0.02 -0.02 -0.01 -0.03 0.10 15 1 0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.04 0.09 0.08 16 1 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.00 0.03 0.00 17 8 -0.01 0.00 0.00 -0.03 0.03 0.02 -0.04 -0.01 0.00 18 1 -0.03 0.03 0.02 -0.05 0.07 0.04 0.04 -0.13 -0.10 19 1 0.07 0.05 0.00 -0.32 -0.40 0.28 0.03 0.11 -0.11 20 1 -0.01 0.05 0.07 0.07 -0.10 -0.52 -0.04 -0.04 0.19 21 1 0.00 -0.02 -0.01 0.19 0.40 0.27 -0.13 -0.17 -0.10 7 8 9 A A A Frequencies -- 293.3538 311.0827 347.8919 Red. masses -- 1.0957 2.0762 2.4253 Frc consts -- 0.0556 0.1184 0.1729 IR Inten -- 102.3227 2.3551 1.9867 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.15 0.05 -0.05 0.08 0.02 0.01 2 6 -0.01 0.01 0.01 0.05 -0.05 0.02 -0.02 -0.10 0.04 3 6 0.00 -0.01 -0.01 -0.01 -0.03 0.02 -0.02 -0.02 -0.13 4 6 -0.01 -0.01 -0.01 -0.04 -0.02 0.02 0.01 0.13 0.02 5 6 -0.03 0.00 0.00 -0.12 0.06 0.00 0.15 -0.01 0.02 6 1 -0.02 0.03 0.01 -0.10 0.21 0.18 0.06 -0.21 -0.04 7 1 -0.06 -0.01 0.01 -0.29 0.15 -0.14 0.32 -0.03 0.08 8 1 -0.03 0.02 0.01 -0.07 -0.06 -0.05 0.21 0.00 0.05 9 6 0.01 -0.02 0.00 -0.14 0.01 -0.03 -0.09 0.12 0.02 10 1 0.02 0.01 -0.01 -0.31 -0.27 0.06 -0.12 0.03 -0.06 11 1 -0.02 -0.03 -0.01 0.12 0.10 0.02 -0.12 0.15 0.03 12 1 0.03 -0.04 0.02 -0.34 0.21 -0.23 -0.15 0.19 0.04 13 1 -0.02 -0.01 -0.01 -0.03 -0.03 0.01 -0.03 0.16 0.03 14 1 0.01 0.00 -0.02 -0.04 -0.04 0.01 -0.07 0.21 -0.37 15 1 -0.01 -0.01 -0.01 0.00 -0.03 0.02 -0.08 -0.31 -0.29 16 1 -0.01 -0.01 0.03 0.03 -0.06 0.03 -0.07 -0.13 0.06 17 8 0.00 0.05 0.04 0.11 -0.04 0.04 -0.11 -0.10 0.04 18 1 0.52 -0.76 -0.34 0.03 0.08 0.16 -0.05 -0.18 -0.08 19 1 -0.01 -0.01 0.02 0.16 0.06 -0.06 0.16 0.04 0.01 20 1 0.00 0.06 -0.07 0.07 0.18 -0.19 -0.01 0.15 -0.02 21 1 0.07 0.08 0.02 0.35 0.06 -0.02 0.19 0.01 0.02 10 11 12 A A A Frequencies -- 405.8369 437.2976 488.9675 Red. masses -- 2.2591 2.1525 2.1197 Frc consts -- 0.2192 0.2425 0.2986 IR Inten -- 3.9790 2.8718 3.2101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 0.00 -0.05 0.06 -0.12 0.05 -0.07 2 6 0.05 0.02 -0.01 0.05 0.00 -0.08 -0.05 0.13 0.14 3 6 0.09 -0.01 -0.02 0.09 -0.08 -0.02 0.08 0.01 -0.02 4 6 0.13 0.01 -0.08 0.01 -0.09 0.19 0.05 -0.06 0.05 5 6 0.04 0.14 0.08 -0.04 -0.01 -0.04 -0.01 0.02 0.00 6 1 0.06 0.28 0.26 0.06 0.12 -0.13 0.06 0.14 0.02 7 1 -0.25 0.06 0.09 0.01 0.10 -0.15 -0.09 0.05 -0.04 8 1 0.15 0.23 0.15 -0.27 -0.16 -0.16 -0.08 -0.01 -0.03 9 6 -0.10 -0.11 -0.05 -0.04 0.10 0.00 0.01 -0.02 -0.02 10 1 -0.22 -0.35 -0.06 -0.04 0.01 -0.21 0.01 -0.05 -0.13 11 1 -0.07 -0.24 -0.10 -0.10 0.40 0.12 -0.05 0.07 0.01 12 1 -0.31 0.10 0.09 -0.07 0.13 -0.19 -0.02 0.00 -0.04 13 1 0.13 0.00 -0.08 0.03 -0.08 0.19 0.06 -0.06 0.05 14 1 0.13 -0.01 0.00 0.03 0.08 -0.19 0.28 0.31 -0.27 15 1 0.04 0.01 -0.02 0.30 -0.26 -0.09 0.13 -0.33 -0.20 16 1 0.05 0.02 0.00 0.02 -0.02 -0.06 -0.06 0.20 0.07 17 8 -0.12 0.03 -0.02 -0.04 0.10 -0.05 0.04 -0.13 0.02 18 1 -0.08 -0.02 -0.18 0.03 -0.01 -0.12 -0.02 -0.03 -0.01 19 1 -0.02 -0.12 0.09 0.06 -0.13 0.13 -0.41 0.20 -0.26 20 1 0.07 -0.19 0.14 0.05 -0.15 0.19 -0.02 -0.08 -0.20 21 1 -0.19 -0.04 0.05 -0.23 0.01 0.07 0.04 -0.13 -0.16 13 14 15 A A A Frequencies -- 502.0087 828.2064 845.3310 Red. masses -- 2.9436 2.3832 2.4151 Frc consts -- 0.4371 0.9631 1.0168 IR Inten -- 8.7143 0.1894 13.4986 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.08 0.06 -0.01 -0.03 -0.02 0.09 -0.04 0.06 2 6 0.16 0.07 0.10 -0.02 -0.04 -0.03 -0.03 0.04 0.10 3 6 0.05 0.17 -0.03 -0.11 0.17 0.03 -0.13 -0.12 0.13 4 6 -0.13 0.01 -0.06 -0.03 -0.04 0.12 -0.04 0.02 -0.01 5 6 -0.14 -0.07 -0.04 0.11 0.07 0.05 0.02 0.04 -0.01 6 1 -0.13 -0.07 -0.05 0.25 0.25 -0.06 -0.11 -0.15 0.06 7 1 -0.13 -0.07 -0.04 0.15 0.20 -0.07 0.10 -0.01 0.06 8 1 -0.16 -0.08 -0.04 -0.13 -0.05 -0.06 0.22 0.08 0.05 9 6 0.03 -0.01 -0.01 0.02 -0.17 -0.11 0.00 -0.02 -0.04 10 1 0.09 0.17 0.15 0.07 -0.11 -0.18 0.00 0.05 0.10 11 1 0.10 -0.06 -0.02 0.05 0.01 -0.04 0.07 -0.13 -0.07 12 1 0.17 -0.16 -0.06 0.11 -0.26 -0.31 0.05 -0.08 -0.01 13 1 -0.23 0.01 -0.07 -0.11 -0.06 0.10 0.24 -0.06 0.00 14 1 0.19 0.31 -0.14 -0.20 0.33 -0.16 -0.07 0.24 -0.22 15 1 -0.02 -0.03 -0.15 -0.03 -0.06 -0.08 -0.17 -0.55 -0.12 16 1 0.32 0.12 0.08 0.19 -0.04 0.01 0.00 0.18 -0.05 17 8 -0.12 -0.05 0.01 0.00 0.00 0.01 0.03 0.11 -0.15 18 1 -0.16 0.04 -0.31 0.01 -0.02 0.06 0.07 0.04 -0.01 19 1 0.10 -0.06 0.04 0.27 -0.06 0.07 -0.11 0.05 -0.06 20 1 0.22 -0.18 0.12 -0.18 0.22 0.04 0.19 -0.17 -0.03 21 1 0.07 -0.12 0.03 0.06 0.08 0.05 0.20 -0.20 -0.02 16 17 18 A A A Frequencies -- 895.3348 937.2485 948.0951 Red. masses -- 1.4450 1.1649 1.8830 Frc consts -- 0.6825 0.6029 0.9973 IR Inten -- 1.4212 1.9960 12.1507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.08 0.00 -0.01 0.01 -0.03 -0.10 0.05 2 6 0.04 -0.04 -0.05 -0.01 -0.01 0.00 -0.08 -0.06 0.04 3 6 0.02 0.01 0.12 0.00 0.01 0.00 0.01 0.11 0.01 4 6 0.01 0.02 -0.03 0.02 0.02 0.01 0.10 -0.03 -0.03 5 6 -0.04 -0.02 -0.03 -0.03 -0.01 0.07 -0.02 -0.10 -0.03 6 1 -0.10 -0.09 0.07 0.06 0.01 -0.17 0.11 0.20 0.08 7 1 -0.11 -0.11 0.04 0.25 0.24 -0.12 -0.40 -0.22 -0.01 8 1 0.11 0.07 0.05 -0.30 -0.31 -0.14 -0.10 0.07 0.04 9 6 -0.02 0.04 -0.02 0.04 0.05 -0.05 0.02 0.06 0.06 10 1 -0.04 0.11 0.23 -0.09 -0.13 0.12 -0.01 -0.05 -0.04 11 1 0.10 -0.18 -0.09 0.00 -0.40 -0.23 -0.06 0.06 0.05 12 1 0.03 -0.02 0.11 -0.12 0.20 0.39 -0.08 0.16 0.14 13 1 0.26 -0.10 -0.05 -0.11 -0.31 -0.17 0.13 -0.01 -0.01 14 1 0.05 0.30 -0.18 -0.02 0.03 -0.02 0.10 0.16 -0.02 15 1 0.15 -0.35 -0.07 0.02 -0.02 -0.01 0.00 0.04 -0.03 16 1 0.28 -0.06 0.02 -0.04 0.00 -0.01 0.03 0.00 0.00 17 8 0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 0.05 -0.08 18 1 0.00 -0.02 0.09 0.01 -0.01 0.01 0.03 -0.01 0.07 19 1 0.24 -0.13 0.12 0.00 0.02 -0.01 0.21 0.06 -0.05 20 1 -0.17 0.16 0.13 -0.01 0.01 -0.02 -0.31 0.33 -0.13 21 1 -0.30 0.27 0.03 0.05 -0.03 0.00 0.46 -0.14 0.07 19 20 21 A A A Frequencies -- 979.2318 1002.8016 1045.1867 Red. masses -- 1.4507 1.5550 1.6506 Frc consts -- 0.8196 0.9213 1.0624 IR Inten -- 0.1361 2.9123 8.6342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.06 -0.06 0.04 -0.07 0.00 -0.06 2 6 -0.01 -0.01 -0.01 -0.03 -0.03 0.00 0.06 -0.03 0.13 3 6 0.04 -0.02 -0.01 0.14 -0.01 0.01 0.01 -0.08 -0.01 4 6 -0.06 -0.06 -0.03 -0.07 0.03 0.02 -0.04 -0.02 -0.06 5 6 0.12 0.01 0.02 -0.04 0.09 0.00 0.03 0.03 0.04 6 1 0.32 0.36 0.01 -0.26 -0.32 -0.03 0.08 0.05 -0.08 7 1 -0.15 0.02 -0.07 0.33 0.12 0.07 0.14 0.14 -0.05 8 1 -0.12 0.07 0.00 0.21 -0.02 0.00 -0.09 -0.09 -0.05 9 6 -0.11 0.06 0.00 -0.03 -0.04 -0.04 -0.01 0.01 0.05 10 1 -0.02 0.45 0.46 0.01 0.09 0.08 0.01 -0.01 -0.08 11 1 0.20 -0.11 -0.04 0.07 -0.05 -0.04 -0.07 0.16 0.10 12 1 0.20 -0.25 -0.06 0.08 -0.14 -0.11 -0.02 0.02 -0.06 13 1 -0.12 -0.21 -0.12 0.02 0.05 0.04 -0.31 0.05 -0.07 14 1 0.00 -0.05 0.01 0.22 -0.05 0.07 0.34 -0.13 0.12 15 1 0.10 0.01 0.02 0.40 0.06 0.09 -0.40 -0.04 -0.05 16 1 -0.09 -0.02 -0.02 -0.04 -0.03 -0.01 0.36 -0.03 0.17 17 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.02 0.03 -0.07 18 1 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.08 -0.13 19 1 -0.07 0.04 -0.03 0.09 0.10 -0.07 0.19 -0.08 0.07 20 1 0.02 -0.03 -0.04 -0.26 0.25 -0.13 -0.24 0.22 0.07 21 1 0.06 -0.06 -0.01 0.35 -0.12 0.05 -0.11 0.19 0.05 22 23 24 A A A Frequencies -- 1092.9986 1114.0466 1170.1735 Red. masses -- 2.2478 1.7863 1.8884 Frc consts -- 1.5822 1.3062 1.5235 IR Inten -- 3.5377 62.7081 2.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.06 0.05 0.04 -0.03 0.04 -0.03 -0.09 2 6 0.16 -0.15 0.05 -0.09 -0.10 0.04 -0.08 0.05 0.16 3 6 0.03 0.00 0.00 0.12 0.04 0.05 0.00 0.01 -0.10 4 6 0.05 0.11 0.06 0.02 0.10 -0.02 0.05 0.01 0.10 5 6 -0.04 -0.07 0.01 -0.03 -0.04 0.03 -0.02 -0.01 -0.02 6 1 0.02 0.04 0.01 0.03 0.03 -0.05 -0.07 -0.06 0.04 7 1 -0.16 -0.07 -0.03 -0.03 0.04 -0.05 -0.04 -0.07 0.04 8 1 -0.15 -0.05 -0.01 -0.18 -0.10 -0.03 0.04 0.02 0.02 9 6 -0.02 -0.04 -0.06 -0.01 -0.04 -0.02 -0.03 0.01 -0.06 10 1 0.01 0.05 0.05 0.04 0.05 -0.04 -0.03 0.11 0.18 11 1 0.10 -0.10 -0.08 0.03 0.04 0.02 0.12 -0.19 -0.13 12 1 0.08 -0.14 -0.09 0.05 -0.10 -0.15 0.08 -0.10 0.04 13 1 0.09 0.17 0.09 -0.18 0.24 0.02 0.29 0.01 0.14 14 1 -0.43 -0.05 -0.06 0.23 0.10 0.02 -0.15 -0.16 0.05 15 1 -0.08 0.01 -0.01 -0.06 -0.01 -0.01 0.11 0.26 0.06 16 1 0.01 -0.21 0.08 -0.19 -0.07 -0.01 -0.23 -0.20 0.36 17 8 0.01 0.04 -0.04 -0.02 0.02 -0.08 0.02 0.00 -0.06 18 1 -0.05 0.15 -0.36 0.12 -0.23 0.62 -0.02 0.08 -0.20 19 1 -0.42 0.27 -0.15 -0.10 -0.09 0.06 0.26 -0.25 0.15 20 1 -0.07 0.05 -0.15 0.21 -0.21 0.10 0.00 0.00 0.20 21 1 0.00 -0.09 -0.05 -0.23 0.05 -0.05 -0.17 0.21 0.04 25 26 27 A A A Frequencies -- 1189.0278 1208.1614 1246.0860 Red. masses -- 2.3054 1.8030 1.3911 Frc consts -- 1.9204 1.5506 1.2727 IR Inten -- 17.3628 4.0913 13.9123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.01 0.02 0.01 -0.01 0.01 0.02 2 6 -0.03 0.16 -0.08 0.01 -0.03 0.00 0.04 0.01 -0.01 3 6 0.00 -0.12 0.02 -0.04 0.08 -0.03 -0.01 -0.01 -0.08 4 6 0.10 0.16 -0.02 0.15 -0.09 -0.08 0.04 -0.05 0.12 5 6 -0.03 -0.08 0.08 -0.08 0.05 0.07 -0.01 0.01 -0.04 6 1 0.10 0.06 -0.10 -0.15 -0.22 -0.16 -0.09 -0.07 0.07 7 1 -0.08 0.07 -0.10 0.31 0.18 0.01 0.00 -0.08 0.07 8 1 -0.37 -0.23 -0.07 -0.02 -0.26 -0.08 0.11 0.06 0.02 9 6 -0.06 -0.05 -0.03 -0.09 -0.01 0.07 -0.02 0.04 -0.06 10 1 0.05 0.18 0.03 0.05 0.25 0.08 -0.07 0.04 0.16 11 1 0.13 0.03 0.01 0.08 0.26 0.20 0.10 -0.18 -0.13 12 1 0.11 -0.20 -0.20 0.08 -0.16 -0.17 0.07 -0.06 0.11 13 1 0.09 0.39 0.09 0.45 -0.29 -0.13 0.00 0.06 0.16 14 1 0.01 -0.08 -0.02 -0.06 0.07 -0.03 0.13 -0.14 0.09 15 1 -0.20 -0.09 -0.01 -0.19 0.08 -0.06 -0.41 0.11 -0.07 16 1 0.05 0.26 -0.15 0.00 -0.03 -0.01 0.43 0.25 -0.17 17 8 0.01 -0.02 0.06 0.00 0.00 0.00 -0.03 0.00 -0.01 18 1 -0.03 0.04 -0.10 0.01 -0.02 0.04 0.07 -0.18 0.46 19 1 0.28 -0.05 0.01 -0.08 0.03 -0.01 -0.05 0.08 -0.04 20 1 -0.13 0.12 -0.02 0.05 -0.04 -0.01 -0.01 0.02 -0.05 21 1 0.20 -0.01 0.06 -0.04 -0.02 -0.02 0.04 -0.03 0.00 28 29 30 A A A Frequencies -- 1312.1721 1321.6742 1372.8909 Red. masses -- 1.2760 1.2337 1.4063 Frc consts -- 1.2945 1.2697 1.5617 IR Inten -- 11.6802 10.2046 2.3916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.03 0.02 0.00 -0.04 -0.02 2 6 0.01 0.00 0.04 -0.04 -0.07 -0.05 0.07 0.00 0.03 3 6 -0.07 -0.03 -0.06 -0.07 0.02 0.00 0.07 0.02 0.00 4 6 -0.06 0.04 -0.04 -0.02 -0.02 0.02 -0.12 -0.07 -0.04 5 6 0.02 -0.03 0.04 0.00 -0.01 0.02 0.01 -0.01 0.04 6 1 0.11 0.09 -0.06 0.05 0.06 -0.01 0.10 0.09 -0.06 7 1 -0.02 0.08 -0.08 0.04 0.04 -0.02 0.07 0.11 -0.06 8 1 -0.12 -0.04 0.00 -0.05 -0.03 0.00 -0.04 -0.02 0.02 9 6 0.01 -0.01 0.02 0.00 0.02 -0.03 0.04 0.00 -0.02 10 1 0.00 -0.06 -0.08 -0.04 -0.02 0.05 0.00 0.01 0.12 11 1 -0.04 0.01 0.02 0.03 -0.10 -0.07 -0.13 0.05 -0.01 12 1 -0.02 0.02 -0.06 0.04 -0.02 0.05 -0.11 0.14 0.11 13 1 0.42 0.03 0.02 0.27 0.29 0.21 0.54 0.29 0.23 14 1 0.00 -0.12 0.04 0.72 0.07 0.13 -0.21 -0.03 -0.02 15 1 0.59 0.07 0.10 -0.05 0.01 -0.01 -0.25 -0.01 -0.06 16 1 0.50 0.07 0.07 -0.02 -0.10 -0.02 -0.38 0.19 -0.22 17 8 -0.02 0.00 -0.02 0.03 0.01 0.03 -0.01 0.00 0.00 18 1 0.04 -0.10 0.26 -0.05 0.14 -0.35 0.02 -0.05 0.13 19 1 -0.07 0.04 -0.01 -0.08 0.00 0.02 0.03 0.01 -0.05 20 1 0.04 -0.03 0.02 0.09 -0.07 -0.05 -0.11 0.12 0.02 21 1 0.01 -0.01 0.00 -0.06 -0.08 -0.06 -0.05 0.11 0.05 31 32 33 A A A Frequencies -- 1384.9229 1398.6564 1416.4441 Red. masses -- 1.3222 1.3071 1.2842 Frc consts -- 1.4941 1.5065 1.5180 IR Inten -- 1.1896 6.5958 7.7137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.02 0.00 0.04 -0.03 0.02 0.00 2 6 -0.02 0.04 -0.03 -0.02 0.08 -0.08 0.00 0.00 -0.01 3 6 -0.01 0.01 0.03 0.07 -0.01 0.01 -0.01 -0.01 -0.01 4 6 0.05 -0.12 -0.06 -0.07 0.03 0.02 0.01 0.05 0.03 5 6 -0.02 0.02 0.03 0.03 0.00 0.00 -0.07 -0.07 -0.02 6 1 0.02 0.00 -0.11 -0.01 -0.03 0.04 0.16 0.34 0.03 7 1 0.09 0.05 0.01 -0.07 0.00 -0.02 0.33 0.12 -0.09 8 1 0.07 -0.09 -0.01 -0.11 0.02 -0.01 0.26 0.23 0.18 9 6 0.00 0.03 -0.04 0.01 0.00 0.02 0.02 -0.08 -0.06 10 1 -0.04 0.05 0.16 -0.02 -0.10 -0.06 0.07 0.22 0.29 11 1 0.02 0.04 -0.02 -0.07 -0.03 0.00 -0.05 0.40 0.14 12 1 -0.01 0.05 0.18 0.02 -0.01 -0.07 -0.20 0.15 0.27 13 1 -0.27 0.62 0.24 0.34 -0.21 -0.04 0.00 -0.14 -0.07 14 1 -0.27 0.03 -0.06 0.03 0.03 -0.04 0.09 0.01 -0.01 15 1 0.14 -0.08 0.01 -0.40 0.04 -0.04 -0.02 0.05 0.02 16 1 0.18 -0.30 0.33 0.13 -0.53 0.50 0.05 -0.05 0.05 17 8 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 18 1 0.01 -0.03 0.07 0.01 -0.05 0.11 0.00 0.00 0.01 19 1 -0.02 0.04 -0.01 0.05 0.08 -0.03 0.09 -0.03 0.06 20 1 0.04 -0.05 -0.02 0.06 -0.07 -0.11 0.07 -0.10 0.00 21 1 0.06 -0.04 0.00 0.09 -0.08 0.00 0.11 -0.07 -0.03 34 35 36 A A A Frequencies -- 1425.2810 1432.4626 1442.6822 Red. masses -- 1.2832 1.3140 1.5561 Frc consts -- 1.5358 1.5886 1.9082 IR Inten -- 12.7116 10.5480 9.3635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 -0.03 -0.03 -0.01 -0.01 -0.04 -0.02 0.00 2 6 0.02 -0.03 0.02 0.08 0.03 0.00 0.15 0.04 -0.01 3 6 0.01 0.01 0.00 -0.04 0.01 0.00 -0.12 0.00 -0.01 4 6 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.03 0.01 0.01 5 6 0.02 0.02 0.01 -0.07 -0.06 0.00 0.05 0.03 0.00 6 1 -0.04 -0.09 -0.01 0.16 0.32 -0.04 -0.11 -0.20 0.05 7 1 -0.08 -0.03 0.03 0.32 0.13 -0.08 -0.21 -0.11 0.08 8 1 -0.07 -0.06 -0.05 0.29 0.16 0.16 -0.20 -0.12 -0.12 9 6 0.00 0.01 0.01 -0.02 0.06 0.06 0.00 -0.04 -0.03 10 1 -0.01 -0.03 -0.03 -0.03 -0.16 -0.31 0.04 0.13 0.14 11 1 -0.01 -0.06 -0.02 0.11 -0.36 -0.12 0.00 0.17 0.06 12 1 0.02 0.00 -0.04 0.18 -0.15 -0.26 -0.09 0.07 0.13 13 1 0.04 0.04 0.03 -0.03 0.03 0.00 -0.08 -0.02 -0.02 14 1 -0.07 0.00 -0.01 0.08 -0.04 0.07 0.36 0.03 0.07 15 1 -0.02 0.01 -0.01 0.05 -0.09 -0.03 0.20 -0.02 0.04 16 1 -0.03 0.09 -0.11 -0.29 -0.11 0.07 -0.47 -0.20 0.12 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.03 18 1 -0.01 0.01 -0.02 0.03 -0.07 0.16 0.05 -0.13 0.30 19 1 0.41 -0.24 0.33 0.10 0.05 -0.04 0.13 0.14 -0.12 20 1 0.24 -0.42 0.12 0.00 -0.04 0.01 -0.01 -0.04 -0.01 21 1 0.49 -0.25 -0.15 0.09 0.07 0.05 0.08 0.16 0.11 37 38 39 A A A Frequencies -- 1488.6752 1513.2567 1518.2551 Red. masses -- 1.0991 1.0520 1.0552 Frc consts -- 1.4351 1.4194 1.4331 IR Inten -- 1.2931 0.7481 2.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.03 2 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.03 0.02 0.01 3 6 0.01 0.08 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 -0.01 6 1 -0.05 -0.06 0.05 0.11 0.22 -0.03 -0.01 0.07 0.16 7 1 -0.01 0.04 -0.06 0.05 -0.26 0.31 0.11 -0.07 0.10 8 1 -0.08 0.08 0.02 0.17 -0.35 -0.15 -0.08 -0.05 -0.05 9 6 -0.01 -0.02 -0.01 0.04 -0.01 0.01 -0.01 -0.01 0.01 10 1 0.05 0.07 -0.06 -0.03 0.05 0.32 0.11 0.16 -0.10 11 1 0.12 0.04 0.02 -0.50 -0.11 -0.08 0.09 -0.09 -0.02 12 1 -0.06 0.04 0.09 -0.07 0.09 -0.39 -0.12 0.11 -0.04 13 1 0.02 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 14 1 -0.07 -0.46 0.49 0.01 -0.10 0.10 -0.01 -0.02 0.01 15 1 0.05 -0.58 -0.35 0.02 -0.12 -0.07 0.04 -0.02 0.00 16 1 0.03 -0.03 0.03 0.03 0.00 0.00 -0.09 -0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.00 0.01 -0.04 0.00 0.01 -0.02 0.01 -0.04 0.08 19 1 0.02 0.03 -0.02 0.05 0.06 -0.05 0.15 -0.23 0.26 20 1 0.03 -0.04 0.00 0.04 -0.05 -0.03 -0.10 0.22 -0.47 21 1 0.01 0.02 0.02 -0.01 0.05 0.03 -0.35 -0.44 -0.29 40 41 42 A A A Frequencies -- 1520.4903 1523.2141 1528.7440 Red. masses -- 1.0441 1.0702 1.0576 Frc consts -- 1.4221 1.4630 1.4563 IR Inten -- 8.1226 4.3591 3.2450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.03 -0.02 0.03 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.04 -0.03 0.02 0.00 0.00 0.01 3 6 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 4 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 -0.02 -0.01 5 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.02 -0.03 -0.02 6 1 -0.07 0.17 0.47 -0.02 0.03 0.10 -0.19 -0.14 0.38 7 1 0.34 -0.15 0.24 0.07 -0.02 0.04 0.22 0.20 -0.19 8 1 -0.28 -0.06 -0.11 -0.06 -0.01 -0.02 -0.40 0.37 0.10 9 6 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.02 0.02 0.00 10 1 0.16 0.23 -0.19 0.06 0.07 -0.12 -0.13 -0.12 0.30 11 1 0.19 -0.13 -0.03 0.14 -0.03 0.00 -0.40 -0.01 -0.04 12 1 -0.18 0.17 -0.02 -0.06 0.05 0.05 0.10 -0.07 -0.23 13 1 0.04 0.06 0.03 0.01 0.03 0.01 -0.06 0.04 0.00 14 1 -0.01 0.04 -0.05 -0.06 0.05 -0.06 -0.02 0.00 0.00 15 1 -0.02 0.05 0.02 0.00 0.07 0.04 0.04 0.00 0.00 16 1 0.06 -0.02 0.02 0.08 0.08 -0.06 -0.01 0.02 -0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 -0.01 0.03 -0.08 0.00 0.00 0.00 19 1 -0.21 -0.01 -0.04 0.47 0.38 -0.25 0.05 0.02 0.00 20 1 -0.02 -0.01 0.32 0.23 -0.31 -0.40 0.01 -0.01 -0.07 21 1 0.21 0.11 0.08 -0.22 0.25 0.15 -0.04 -0.01 -0.01 43 44 45 A A A Frequencies -- 1539.6531 3035.8650 3039.4848 Red. masses -- 1.0455 1.0765 1.0640 Frc consts -- 1.4602 5.8456 5.7915 IR Inten -- 16.2065 14.2291 21.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 -0.05 -0.05 -0.01 0.02 0.02 3 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.06 -0.02 4 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.20 -0.22 0.01 -0.01 0.01 0.04 -0.03 0.01 7 1 -0.19 0.19 -0.25 0.00 0.01 0.01 -0.01 0.04 0.04 8 1 0.07 0.19 0.12 0.00 0.01 -0.02 0.01 0.03 -0.06 9 6 0.01 -0.03 0.03 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.24 0.42 -0.03 0.07 -0.03 0.02 -0.02 0.01 -0.01 11 1 -0.07 -0.31 -0.11 0.01 0.05 -0.10 0.00 -0.02 0.05 12 1 -0.34 0.34 -0.32 -0.08 -0.08 0.00 0.03 0.03 0.00 13 1 -0.05 0.02 0.04 0.00 0.00 0.00 0.01 0.03 -0.07 14 1 0.03 0.04 -0.03 0.06 -0.26 -0.27 0.08 -0.35 -0.37 15 1 -0.03 0.05 0.02 -0.04 -0.11 0.22 -0.10 -0.33 0.64 16 1 0.04 -0.02 0.01 -0.10 0.58 0.63 0.05 -0.28 -0.31 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.04 0.05 20 1 0.01 -0.02 0.05 -0.07 -0.05 0.00 -0.01 -0.01 0.00 21 1 0.03 0.03 0.02 0.01 0.03 -0.06 0.00 0.02 -0.03 46 47 48 A A A Frequencies -- 3048.1962 3050.0640 3056.9366 Red. masses -- 1.0362 1.0391 1.0355 Frc consts -- 5.6724 5.6952 5.7013 IR Inten -- 33.3502 28.6839 20.0379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 2 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.03 0.03 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 6 1 -0.37 0.23 -0.13 -0.19 0.11 -0.07 -0.02 0.01 -0.01 7 1 0.10 -0.33 -0.31 0.05 -0.17 -0.17 0.00 -0.01 -0.01 8 1 -0.09 -0.25 0.52 -0.05 -0.14 0.28 0.00 -0.01 0.02 9 6 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.00 0.00 0.00 10 1 0.21 -0.11 0.06 -0.38 0.19 -0.11 -0.01 0.00 0.00 11 1 0.02 0.13 -0.31 -0.04 -0.25 0.58 0.00 -0.01 0.02 12 1 -0.15 -0.14 0.01 0.27 0.26 -0.01 0.01 0.01 0.00 13 1 0.00 0.01 -0.02 0.02 0.04 -0.09 0.00 0.00 -0.01 14 1 0.01 -0.02 -0.02 0.01 -0.03 -0.03 0.01 -0.05 -0.05 15 1 -0.01 -0.04 0.07 0.00 -0.01 0.03 -0.01 -0.02 0.04 16 1 0.01 -0.06 -0.07 -0.02 0.10 0.11 -0.01 0.03 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 0.01 0.01 0.06 -0.35 -0.40 20 1 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.52 0.38 0.04 21 1 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.06 -0.27 0.46 49 50 51 A A A Frequencies -- 3080.9809 3097.6394 3127.1735 Red. masses -- 1.0856 1.0997 1.1004 Frc consts -- 6.0715 6.2168 6.3405 IR Inten -- 2.3339 22.2428 6.1783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.01 0.04 0.02 -0.01 -0.08 0.00 0.00 0.00 4 6 0.01 0.03 -0.06 0.01 0.02 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 0.06 6 1 -0.10 0.06 -0.03 -0.06 0.04 -0.02 -0.27 0.16 -0.08 7 1 0.02 -0.08 -0.07 0.02 -0.08 -0.07 0.06 -0.21 -0.18 8 1 0.01 0.03 -0.07 0.02 0.05 -0.10 0.08 0.21 -0.42 9 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.03 0.05 -0.05 10 1 -0.11 0.05 -0.03 -0.10 0.05 -0.02 0.48 -0.23 0.11 11 1 0.00 0.02 -0.04 0.00 0.03 -0.06 -0.04 -0.19 0.46 12 1 0.08 0.08 0.00 0.05 0.04 0.00 -0.14 -0.12 -0.01 13 1 -0.12 -0.36 0.75 -0.06 -0.19 0.39 0.00 0.00 0.00 14 1 0.06 -0.29 -0.29 -0.10 0.45 0.44 0.00 0.00 0.00 15 1 0.03 0.12 -0.21 -0.08 -0.28 0.49 0.00 0.00 -0.01 16 1 0.01 -0.06 -0.06 -0.01 0.09 0.09 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.02 0.00 -0.04 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3132.9376 3138.8663 3140.3001 Red. masses -- 1.0999 1.1013 1.1020 Frc consts -- 6.3606 6.3931 6.4031 IR Inten -- 50.6267 22.4490 31.6541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.07 -0.02 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.07 0.01 -0.01 0.00 -0.06 0.07 0.01 6 1 -0.20 0.11 -0.05 -0.06 0.04 -0.02 0.62 -0.35 0.21 7 1 0.09 -0.32 -0.29 -0.02 0.06 0.06 0.12 -0.45 -0.44 8 1 0.09 0.24 -0.47 0.00 -0.01 0.01 -0.02 -0.01 0.06 9 6 0.02 -0.03 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 -0.39 0.19 -0.09 0.03 -0.02 0.01 0.06 -0.03 0.01 11 1 0.03 0.15 -0.36 0.00 0.00 0.00 -0.01 -0.03 0.07 12 1 0.08 0.07 0.01 0.02 0.02 0.00 -0.05 -0.04 0.00 13 1 0.04 0.12 -0.26 0.00 -0.01 0.02 -0.01 -0.02 0.04 14 1 0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 0.01 0.03 -0.06 0.00 -0.01 0.02 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.05 -0.19 -0.24 0.01 -0.02 -0.02 20 1 -0.03 -0.02 0.00 -0.60 -0.42 -0.05 -0.07 -0.05 -0.01 21 1 0.00 -0.02 0.03 -0.05 -0.28 0.50 -0.01 -0.03 0.06 55 56 57 A A A Frequencies -- 3148.3927 3155.5738 3827.3301 Red. masses -- 1.1008 1.1027 1.0663 Frc consts -- 6.4288 6.4693 9.2027 IR Inten -- 27.1745 20.0211 28.5395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.02 -0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.08 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.39 -0.21 0.11 0.02 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.07 -0.19 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.61 0.60 0.00 0.04 0.04 0.00 0.00 0.00 0.00 13 1 0.01 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 -0.01 -0.02 0.03 0.00 0.00 0.00 16 1 0.00 0.03 0.03 -0.01 0.06 0.06 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.84 -0.53 -0.02 19 1 0.00 -0.02 -0.03 -0.10 0.52 0.57 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.11 0.07 -0.01 0.00 0.00 0.00 21 1 0.01 0.03 -0.05 -0.06 -0.31 0.51 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 102.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.340081259.695581364.46929 X 0.99992 -0.00856 0.00915 Y 0.00789 0.99740 0.07161 Z -0.00974 -0.07153 0.99739 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.06876 0.06348 Rotational constants (GHZ): 4.37683 1.43268 1.32267 Zero-point vibrational energy 512108.4 (Joules/Mol) 122.39684 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.93 173.88 245.21 347.25 368.05 (Kelvin) 378.07 422.07 447.58 500.54 583.91 629.17 703.51 722.28 1191.60 1216.24 1288.19 1348.49 1364.10 1408.89 1442.81 1503.79 1572.58 1602.86 1683.62 1710.74 1738.27 1792.84 1887.92 1901.59 1975.28 1992.59 2012.35 2037.94 2050.66 2060.99 2075.70 2141.87 2177.24 2184.43 2187.64 2191.56 2199.52 2215.21 4367.93 4373.14 4385.67 4388.36 4398.24 4432.84 4456.81 4499.30 4507.59 4516.12 4518.19 4529.83 4540.16 5506.67 Zero-point correction= 0.195052 (Hartree/Particle) Thermal correction to Energy= 0.204292 Thermal correction to Enthalpy= 0.205236 Thermal correction to Gibbs Free Energy= 0.161709 Sum of electronic and zero-point Energies= -311.301355 Sum of electronic and thermal Energies= -311.292114 Sum of electronic and thermal Enthalpies= -311.291170 Sum of electronic and thermal Free Energies= -311.334698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.195 33.844 91.612 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.780 Rotational 0.889 2.981 28.052 Vibrational 126.418 27.883 23.780 Vibration 1 0.596 1.974 4.489 Vibration 2 0.609 1.932 3.087 Vibration 3 0.626 1.879 2.431 Vibration 4 0.658 1.777 1.793 Vibration 5 0.666 1.753 1.690 Vibration 6 0.670 1.741 1.643 Vibration 7 0.688 1.686 1.455 Vibration 8 0.700 1.653 1.357 Vibration 9 0.726 1.580 1.176 Vibration 10 0.771 1.458 0.941 Vibration 11 0.798 1.389 0.835 Vibration 12 0.845 1.275 0.686 Vibration 13 0.857 1.246 0.653 Q Log10(Q) Ln(Q) Total Bot 0.416255D-74 -74.380640 -171.267754 Total V=0 0.217149D+16 15.336758 35.314191 Vib (Bot) 0.340603D-87 -87.467751 -201.401941 Vib (Bot) 1 0.349855D+01 0.543888 1.252349 Vib (Bot) 2 0.169062D+01 0.228045 0.525093 Vib (Bot) 3 0.118229D+01 0.072723 0.167451 Vib (Bot) 4 0.811916D+00 -0.090489 -0.208358 Vib (Bot) 5 0.760844D+00 -0.118705 -0.273327 Vib (Bot) 6 0.738152D+00 -0.131854 -0.303605 Vib (Bot) 7 0.650689D+00 -0.186627 -0.429724 Vib (Bot) 8 0.607472D+00 -0.216474 -0.498450 Vib (Bot) 9 0.531060D+00 -0.274856 -0.632880 Vib (Bot) 10 0.437298D+00 -0.359223 -0.827141 Vib (Bot) 11 0.396166D+00 -0.402123 -0.925922 Vib (Bot) 12 0.339399D+00 -0.469289 -1.080578 Vib (Bot) 13 0.326807D+00 -0.485709 -1.118386 Vib (V=0) 0.177684D+03 2.249647 5.180004 Vib (V=0) 1 0.403410D+01 0.605747 1.394783 Vib (V=0) 2 0.226300D+01 0.354685 0.816693 Vib (V=0) 3 0.178367D+01 0.251314 0.578672 Vib (V=0) 4 0.145352D+01 0.162422 0.373991 Vib (V=0) 5 0.141043D+01 0.149352 0.343895 Vib (V=0) 6 0.139155D+01 0.143500 0.330421 Vib (V=0) 7 0.132061D+01 0.120774 0.278092 Vib (V=0) 8 0.128678D+01 0.109504 0.252143 Vib (V=0) 9 0.122940D+01 0.089693 0.206526 Vib (V=0) 10 0.116425D+01 0.066047 0.152078 Vib (V=0) 11 0.113792D+01 0.056113 0.129206 Vib (V=0) 12 0.110431D+01 0.043091 0.099222 Vib (V=0) 13 0.109733D+01 0.040337 0.092880 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405529D+08 7.608022 17.518119 Rotational 0.301362D+06 5.479089 12.616068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025321 0.000002913 -0.000073876 2 6 -0.000153141 -0.000135849 0.000032001 3 6 0.000048956 -0.000003481 0.000022580 4 6 -0.000001819 0.000000028 0.000015939 5 6 0.000034456 -0.000022566 0.000012619 6 1 -0.000002353 0.000006163 -0.000004132 7 1 -0.000006048 0.000009493 -0.000003308 8 1 -0.000011266 0.000001398 -0.000002452 9 6 -0.000034664 0.000001668 0.000017277 10 1 0.000010609 -0.000000156 -0.000007631 11 1 0.000005720 0.000000607 -0.000004013 12 1 0.000009646 0.000000887 -0.000006569 13 1 -0.000004654 0.000001031 -0.000014425 14 1 -0.000002832 -0.000005774 -0.000002632 15 1 -0.000006604 -0.000000246 0.000000289 16 1 0.000010345 0.000010841 0.000004864 17 8 0.000131160 0.000145854 -0.000034685 18 1 -0.000036031 -0.000008025 -0.000007158 19 1 -0.000007992 0.000002998 0.000014382 20 1 -0.000000454 -0.000005488 0.000006497 21 1 -0.000008352 -0.000002295 0.000034434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153141 RMS 0.000039749 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170744 RMS 0.000019700 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 --- 0.00208 0.00259 0.00302 0.00325 0.00339 Eigenvalues --- 0.00440 0.03442 0.03559 0.03887 0.04124 Eigenvalues --- 0.04261 0.04425 0.04578 0.04595 0.04681 Eigenvalues --- 0.04725 0.04755 0.04854 0.05729 0.06789 Eigenvalues --- 0.07441 0.10914 0.12162 0.12542 0.12555 Eigenvalues --- 0.12677 0.13133 0.13295 0.14293 0.14420 Eigenvalues --- 0.15147 0.15575 0.18071 0.18358 0.19221 Eigenvalues --- 0.20274 0.22567 0.28681 0.29487 0.29879 Eigenvalues --- 0.30575 0.31877 0.33251 0.33306 0.33785 Eigenvalues --- 0.33903 0.34072 0.34116 0.34258 0.34289 Eigenvalues --- 0.34552 0.34611 0.34831 0.34859 0.35119 Eigenvalues --- 0.36548 0.52747 Angle between quadratic step and forces= 65.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042953 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87148 0.00002 0.00000 0.00012 0.00012 2.87161 R2 2.06419 -0.00001 0.00000 -0.00004 -0.00004 2.06415 R3 2.06720 0.00000 0.00000 -0.00001 -0.00001 2.06719 R4 2.06539 -0.00002 0.00000 -0.00006 -0.00006 2.06533 R5 2.86750 0.00005 0.00000 0.00027 0.00027 2.86778 R6 2.07472 0.00001 0.00000 0.00005 0.00005 2.07477 R7 2.71350 -0.00017 0.00000 -0.00067 -0.00067 2.71283 R8 2.89013 0.00000 0.00000 0.00002 0.00002 2.89015 R9 2.07277 0.00000 0.00000 0.00001 0.00001 2.07279 R10 2.07491 0.00000 0.00000 -0.00002 -0.00002 2.07489 R11 2.88591 0.00002 0.00000 0.00006 0.00006 2.88597 R12 2.88547 0.00001 0.00000 0.00002 0.00002 2.88549 R13 2.06797 0.00000 0.00000 -0.00001 -0.00001 2.06796 R14 2.06560 0.00000 0.00000 -0.00002 -0.00002 2.06558 R15 2.06606 -0.00001 0.00000 -0.00003 -0.00003 2.06603 R16 2.06944 0.00000 0.00000 -0.00001 -0.00001 2.06943 R17 2.06583 -0.00001 0.00000 -0.00002 -0.00002 2.06581 R18 2.07051 0.00000 0.00000 0.00002 0.00002 2.07052 R19 2.06320 -0.00001 0.00000 -0.00003 -0.00003 2.06317 R20 1.82504 0.00004 0.00000 0.00006 0.00006 1.82510 A1 1.91914 -0.00001 0.00000 -0.00004 -0.00004 1.91909 A2 1.93825 0.00000 0.00000 -0.00002 -0.00002 1.93823 A3 1.93169 -0.00004 0.00000 -0.00033 -0.00033 1.93136 A4 1.89280 0.00001 0.00000 0.00005 0.00005 1.89285 A5 1.89928 0.00002 0.00000 0.00022 0.00022 1.89950 A6 1.88157 0.00002 0.00000 0.00014 0.00014 1.88171 A7 1.95182 -0.00001 0.00000 -0.00019 -0.00019 1.95163 A8 1.90200 0.00000 0.00000 -0.00006 -0.00006 1.90194 A9 1.93762 0.00003 0.00000 0.00032 0.00032 1.93794 A10 1.90797 0.00000 0.00000 -0.00020 -0.00020 1.90777 A11 1.85778 -0.00003 0.00000 -0.00008 -0.00008 1.85770 A12 1.90583 0.00000 0.00000 0.00022 0.00022 1.90605 A13 2.00846 0.00000 0.00000 -0.00004 -0.00004 2.00842 A14 1.88379 0.00000 0.00000 -0.00005 -0.00005 1.88374 A15 1.88815 0.00000 0.00000 -0.00003 -0.00003 1.88813 A16 1.90485 0.00000 0.00000 -0.00001 -0.00001 1.90485 A17 1.90473 0.00000 0.00000 0.00007 0.00007 1.90480 A18 1.86894 0.00000 0.00000 0.00007 0.00007 1.86901 A19 1.91359 0.00000 0.00000 -0.00003 -0.00003 1.91356 A20 1.95554 0.00000 0.00000 -0.00002 -0.00002 1.95552 A21 1.87902 -0.00001 0.00000 -0.00012 -0.00012 1.87890 A22 1.92761 0.00000 0.00000 0.00003 0.00003 1.92764 A23 1.89591 0.00000 0.00000 0.00011 0.00011 1.89602 A24 1.89049 0.00000 0.00000 0.00004 0.00004 1.89053 A25 1.94047 0.00000 0.00000 0.00003 0.00003 1.94050 A26 1.94227 0.00000 0.00000 -0.00001 -0.00001 1.94226 A27 1.92851 -0.00002 0.00000 -0.00017 -0.00017 1.92834 A28 1.88537 0.00001 0.00000 0.00012 0.00012 1.88549 A29 1.88188 0.00000 0.00000 0.00001 0.00001 1.88189 A30 1.88308 0.00001 0.00000 0.00002 0.00002 1.88310 A31 1.93127 -0.00001 0.00000 -0.00003 -0.00003 1.93124 A32 1.93042 -0.00001 0.00000 -0.00010 -0.00010 1.93032 A33 1.95195 0.00000 0.00000 -0.00002 -0.00002 1.95193 A34 1.87992 0.00000 0.00000 -0.00002 -0.00002 1.87990 A35 1.87782 0.00001 0.00000 0.00016 0.00016 1.87798 A36 1.89000 0.00000 0.00000 0.00002 0.00002 1.89002 A37 1.88177 0.00002 0.00000 0.00030 0.00030 1.88207 D1 1.03845 -0.00001 0.00000 -0.00028 -0.00028 1.03818 D2 -3.13338 -0.00001 0.00000 -0.00070 -0.00070 -3.13407 D3 -1.03366 0.00001 0.00000 -0.00026 -0.00026 -1.03392 D4 3.13350 0.00000 0.00000 -0.00026 -0.00026 3.13324 D5 -1.03833 -0.00001 0.00000 -0.00068 -0.00068 -1.03901 D6 1.06138 0.00001 0.00000 -0.00024 -0.00024 1.06114 D7 -1.06046 -0.00001 0.00000 -0.00031 -0.00031 -1.06078 D8 1.05089 -0.00001 0.00000 -0.00073 -0.00073 1.05016 D9 -3.13258 0.00001 0.00000 -0.00029 -0.00029 -3.13287 D10 -3.07951 0.00000 0.00000 0.00033 0.00033 -3.07918 D11 -0.94785 -0.00001 0.00000 0.00025 0.00025 -0.94759 D12 1.06885 -0.00001 0.00000 0.00029 0.00029 1.06914 D13 1.09579 0.00000 0.00000 0.00066 0.00066 1.09645 D14 -3.05574 0.00000 0.00000 0.00059 0.00059 -3.05515 D15 -1.03903 0.00000 0.00000 0.00062 0.00062 -1.03841 D16 -0.96061 0.00001 0.00000 0.00055 0.00055 -0.96006 D17 1.17105 0.00001 0.00000 0.00048 0.00048 1.17153 D18 -3.09543 0.00001 0.00000 0.00051 0.00051 -3.09492 D19 -0.95997 -0.00001 0.00000 -0.00043 -0.00043 -0.96041 D20 -3.08791 0.00000 0.00000 -0.00033 -0.00033 -3.08824 D21 1.13747 0.00001 0.00000 -0.00016 -0.00016 1.13730 D22 3.12459 0.00000 0.00000 0.00029 0.00029 3.12488 D23 -1.01186 0.00000 0.00000 0.00029 0.00029 -1.01157 D24 1.06502 0.00000 0.00000 0.00025 0.00025 1.06527 D25 1.00431 0.00000 0.00000 0.00039 0.00039 1.00470 D26 -3.13213 0.00000 0.00000 0.00039 0.00039 -3.13175 D27 -1.05526 0.00000 0.00000 0.00035 0.00035 -1.05491 D28 -1.03271 0.00000 0.00000 0.00028 0.00028 -1.03244 D29 1.11403 0.00000 0.00000 0.00027 0.00027 1.11430 D30 -3.09229 0.00000 0.00000 0.00024 0.00024 -3.09205 D31 -3.09048 0.00000 0.00000 0.00013 0.00013 -3.09035 D32 -0.98790 0.00001 0.00000 0.00030 0.00030 -0.98760 D33 1.10374 0.00000 0.00000 0.00021 0.00021 1.10395 D34 1.02954 0.00000 0.00000 0.00016 0.00016 1.02970 D35 3.13211 0.00001 0.00000 0.00033 0.00033 3.13245 D36 -1.05943 0.00000 0.00000 0.00024 0.00024 -1.05919 D37 -1.04145 -0.00001 0.00000 0.00003 0.00003 -1.04142 D38 1.06113 0.00000 0.00000 0.00020 0.00020 1.06132 D39 -3.13042 0.00000 0.00000 0.00011 0.00011 -3.13031 D40 -3.06944 0.00000 0.00000 0.00020 0.00020 -3.06924 D41 -0.98764 0.00000 0.00000 0.00010 0.00010 -0.98754 D42 1.12049 0.00000 0.00000 0.00003 0.00003 1.12053 D43 -0.93065 0.00000 0.00000 0.00016 0.00016 -0.93048 D44 1.15116 0.00000 0.00000 0.00006 0.00006 1.15122 D45 -3.02389 -0.00001 0.00000 -0.00001 -0.00001 -3.02390 D46 1.14364 0.00001 0.00000 0.00034 0.00034 1.14398 D47 -3.05773 0.00000 0.00000 0.00023 0.00023 -3.05750 D48 -0.94960 0.00000 0.00000 0.00017 0.00017 -0.94944 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-1.125607D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,21) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5174 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,17) 1.4359 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0969 -DE/DX = 0.0 ! ! R10 R(3,15) 1.098 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5272 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5269 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0951 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0932 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0957 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0918 -DE/DX = 0.0 ! ! R20 R(17,18) 0.9658 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.9585 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.0537 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.6775 -DE/DX = 0.0 ! ! A4 A(19,1,20) 108.4493 -DE/DX = 0.0 ! ! A5 A(19,1,21) 108.8206 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.806 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.831 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.9765 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.0177 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.3187 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.4431 -DE/DX = 0.0 ! ! A12 A(16,2,17) 109.196 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0763 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.9333 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.1833 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.14 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.1332 -DE/DX = 0.0 ! ! A18 A(14,3,15) 107.0824 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.6407 -DE/DX = 0.0 ! ! A20 A(3,4,9) 112.0443 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.6599 -DE/DX = 0.0 ! ! A22 A(5,4,9) 110.4436 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6279 -DE/DX = 0.0 ! ! A24 A(9,4,13) 108.3172 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.1809 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.2837 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.4956 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.0237 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.8237 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.8923 -DE/DX = 0.0 ! ! A31 A(4,9,10) 110.6537 -DE/DX = 0.0 ! ! A32 A(4,9,11) 110.6049 -DE/DX = 0.0 ! ! A33 A(4,9,12) 111.8384 -DE/DX = 0.0 ! ! A34 A(10,9,11) 107.7114 -DE/DX = 0.0 ! ! A35 A(10,9,12) 107.5909 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.289 -DE/DX = 0.0 ! ! A37 A(2,17,18) 107.8173 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 59.499 -DE/DX = 0.0 ! ! D2 D(19,1,2,16) -179.5293 -DE/DX = 0.0 ! ! D3 D(19,1,2,17) -59.2245 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 179.5361 -DE/DX = 0.0 ! ! D5 D(20,1,2,16) -59.4922 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 60.8127 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -60.7601 -DE/DX = 0.0 ! ! D8 D(21,1,2,16) 60.2116 -DE/DX = 0.0 ! ! D9 D(21,1,2,17) -179.4836 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.4431 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -54.3078 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 61.2408 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 62.784 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) -175.0808 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -59.5322 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -55.0389 -DE/DX = 0.0 ! ! D17 D(17,2,3,14) 67.0964 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) -177.3551 -DE/DX = 0.0 ! ! D19 D(1,2,17,18) -55.0025 -DE/DX = 0.0 ! ! D20 D(3,2,17,18) -176.9241 -DE/DX = 0.0 ! ! D21 D(16,2,17,18) 65.172 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.0258 -DE/DX = 0.0 ! ! D23 D(2,3,4,9) -57.9751 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 61.021 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) 57.5429 -DE/DX = 0.0 ! ! D26 D(14,3,4,9) -179.458 -DE/DX = 0.0 ! ! D27 D(14,3,4,13) -60.462 -DE/DX = 0.0 ! ! D28 D(15,3,4,5) -59.1701 -DE/DX = 0.0 ! ! D29 D(15,3,4,9) 63.829 -DE/DX = 0.0 ! ! D30 D(15,3,4,13) -177.175 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -177.0714 -DE/DX = 0.0 ! ! D32 D(3,4,5,7) -56.6027 -DE/DX = 0.0 ! ! D33 D(3,4,5,8) 63.2396 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 58.9882 -DE/DX = 0.0 ! ! D35 D(9,4,5,7) 179.4569 -DE/DX = 0.0 ! ! D36 D(9,4,5,8) -60.7008 -DE/DX = 0.0 ! ! D37 D(13,4,5,6) -59.6707 -DE/DX = 0.0 ! ! D38 D(13,4,5,7) 60.798 -DE/DX = 0.0 ! ! D39 D(13,4,5,8) -179.3597 -DE/DX = 0.0 ! ! D40 D(3,4,9,10) -175.8662 -DE/DX = 0.0 ! ! D41 D(3,4,9,11) -56.5874 -DE/DX = 0.0 ! ! D42 D(3,4,9,12) 64.1995 -DE/DX = 0.0 ! ! D43 D(5,4,9,10) -53.3221 -DE/DX = 0.0 ! ! D44 D(5,4,9,11) 65.9566 -DE/DX = 0.0 ! ! D45 D(5,4,9,12) -173.2564 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 65.526 -DE/DX = 0.0 ! ! D47 D(13,4,9,11) -175.1953 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 21724 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 16 15:05:54 2017.