Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/151918/Gau-23308.inp" -scrdir="/scratch/webmo-13362/151918/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23309. 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; ----------------------- (S)-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 O 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 2 B17 1 A16 3 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 1.53781 B2 1.54052 B3 1.54289 B4 1.5409 B5 1.11441 B6 1.11441 B7 1.11413 B8 1.53719 B9 1.11418 B10 1.1139 B11 1.11228 B12 1.11816 B13 1.11548 B14 1.11528 B15 1.41031 B16 0.94105 B17 1.11767 B18 1.1143 B19 1.11464 B20 1.11427 A1 111.24126 A2 115.79423 A3 109.75569 A4 111.40621 A5 111.52907 A6 111.08243 A7 113.32936 A8 111.19803 A9 111.20947 A10 111.96927 A11 108.44284 A12 107.28812 A13 109.67412 A14 107.93742 A15 107.9848 A16 109.20134 A17 111.30989 A18 111.1611 A19 111.0146 D1 -165.05592 D2 171.39324 D3 -177.44407 D4 -57.96985 D5 62.37851 D6 -66.14144 D7 -173.63247 D8 -53.56845 D9 67.87321 D10 54.1098 D11 -45.24938 D12 69.88928 D13 121.63698 D14 148.54718 D15 -121.90939 D16 61.36771 D17 -179.06617 D18 -58.99942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 estimate D2E/DX2 ! ! R2 R(1,19) 1.1143 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) 1.5405 estimate D2E/DX2 ! ! R6 R(2,16) 1.4103 estimate D2E/DX2 ! ! R7 R(2,18) 1.1177 estimate D2E/DX2 ! ! R8 R(3,4) 1.5429 estimate D2E/DX2 ! ! R9 R(3,14) 1.1155 estimate D2E/DX2 ! ! R10 R(3,15) 1.1153 estimate D2E/DX2 ! ! R11 R(4,5) 1.5409 estimate D2E/DX2 ! ! R12 R(4,9) 1.5372 estimate D2E/DX2 ! ! R13 R(4,13) 1.1182 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) 1.1123 estimate D2E/DX2 ! ! R20 R(16,17) 0.9411 estimate D2E/DX2 ! ! A1 A(2,1,19) 111.3099 estimate D2E/DX2 ! ! A2 A(2,1,20) 111.1611 estimate D2E/DX2 ! ! A3 A(2,1,21) 111.0146 estimate D2E/DX2 ! ! A4 A(19,1,20) 107.3078 estimate D2E/DX2 ! ! A5 A(19,1,21) 108.0187 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.8602 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2413 estimate D2E/DX2 ! ! A8 A(1,2,16) 107.9374 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.2013 estimate D2E/DX2 ! ! A10 A(3,2,16) 110.7051 estimate D2E/DX2 ! ! A11 A(3,2,18) 110.2493 estimate D2E/DX2 ! ! A12 A(16,2,18) 107.3947 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.7942 estimate D2E/DX2 ! ! A14 A(2,3,14) 107.2881 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.6741 estimate D2E/DX2 ! ! A16 A(4,3,14) 107.3383 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.904 estimate D2E/DX2 ! ! A18 A(14,3,15) 106.373 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.7557 estimate D2E/DX2 ! ! A20 A(3,4,9) 113.3294 estimate D2E/DX2 ! ! A21 A(3,4,13) 108.4428 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.2709 estimate D2E/DX2 ! ! A23 A(5,4,13) 107.5972 estimate D2E/DX2 ! ! A24 A(9,4,13) 108.274 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.4062 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.5291 estimate D2E/DX2 ! ! A27 A(4,5,8) 111.0824 estimate D2E/DX2 ! ! A28 A(6,5,7) 106.9893 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.7816 estimate D2E/DX2 ! ! A30 A(7,5,8) 107.8509 estimate D2E/DX2 ! ! A31 A(4,9,10) 111.198 estimate D2E/DX2 ! ! A32 A(4,9,11) 111.2095 estimate D2E/DX2 ! ! A33 A(4,9,12) 111.9693 estimate D2E/DX2 ! ! A34 A(10,9,11) 107.7351 estimate D2E/DX2 ! ! A35 A(10,9,12) 106.0942 estimate D2E/DX2 ! ! A36 A(11,9,12) 108.3994 estimate D2E/DX2 ! ! A37 A(2,16,17) 107.9848 estimate D2E/DX2 ! ! D1 D(19,1,2,3) 61.3677 estimate D2E/DX2 ! ! D2 D(19,1,2,16) -176.9953 estimate D2E/DX2 ! ! D3 D(19,1,2,18) -60.5417 estimate D2E/DX2 ! ! D4 D(20,1,2,3) -179.0662 estimate D2E/DX2 ! ! D5 D(20,1,2,16) -57.4292 estimate D2E/DX2 ! ! D6 D(20,1,2,18) 59.0244 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -58.9994 estimate D2E/DX2 ! ! D8 D(21,1,2,16) 62.6376 estimate D2E/DX2 ! ! D9 D(21,1,2,18) 179.0912 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -165.0559 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -45.2494 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 69.8893 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 74.9336 estimate D2E/DX2 ! ! D14 D(16,2,3,14) -165.2599 estimate D2E/DX2 ! ! D15 D(16,2,3,15) -50.1212 estimate D2E/DX2 ! ! D16 D(18,2,3,4) -43.7572 estimate D2E/DX2 ! ! D17 D(18,2,3,14) 76.0494 estimate D2E/DX2 ! ! D18 D(18,2,3,15) -168.812 estimate D2E/DX2 ! ! D19 D(1,2,16,17) 148.5472 estimate D2E/DX2 ! ! D20 D(3,2,16,17) -89.4844 estimate D2E/DX2 ! ! D21 D(18,2,16,17) 30.923 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 171.3932 estimate D2E/DX2 ! ! D23 D(2,3,4,9) -66.1414 estimate D2E/DX2 ! ! D24 D(2,3,4,13) 54.1098 estimate D2E/DX2 ! ! D25 D(14,3,4,5) 51.614 estimate D2E/DX2 ! ! D26 D(14,3,4,9) 174.0793 estimate D2E/DX2 ! ! D27 D(14,3,4,13) -65.6694 estimate D2E/DX2 ! ! D28 D(15,3,4,5) -63.6701 estimate D2E/DX2 ! ! D29 D(15,3,4,9) 58.7952 estimate D2E/DX2 ! ! D30 D(15,3,4,13) 179.0465 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -177.4441 estimate D2E/DX2 ! ! D32 D(3,4,5,7) -57.9699 estimate D2E/DX2 ! ! D33 D(3,4,5,8) 62.3785 estimate D2E/DX2 ! ! D34 D(9,4,5,6) 57.7132 estimate D2E/DX2 ! ! D35 D(9,4,5,7) 177.1874 estimate D2E/DX2 ! ! D36 D(9,4,5,8) -62.4642 estimate D2E/DX2 ! ! D37 D(13,4,5,6) -59.6332 estimate D2E/DX2 ! ! D38 D(13,4,5,7) 59.841 estimate D2E/DX2 ! ! D39 D(13,4,5,8) -179.8106 estimate D2E/DX2 ! ! D40 D(3,4,9,10) -173.6325 estimate D2E/DX2 ! ! D41 D(3,4,9,11) -53.5684 estimate D2E/DX2 ! ! D42 D(3,4,9,12) 67.8732 estimate D2E/DX2 ! ! D43 D(5,4,9,10) -50.8985 estimate D2E/DX2 ! ! D44 D(5,4,9,11) 69.1655 estimate D2E/DX2 ! ! D45 D(5,4,9,12) -169.3928 estimate D2E/DX2 ! ! D46 D(13,4,9,10) 66.0204 estimate D2E/DX2 ! ! D47 D(13,4,9,11) -173.9156 estimate D2E/DX2 ! ! D48 D(13,4,9,12) -52.4739 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 1.537813 3 6 0 1.435865 0.000000 2.095938 4 6 0 1.575363 -0.358232 3.590169 5 6 0 3.064435 -0.527949 3.948265 6 1 0 3.194735 -0.832431 5.012325 7 1 0 3.548419 -1.313421 3.323205 8 1 0 3.624282 0.423120 3.795513 9 6 0 0.943714 0.683594 4.527483 10 1 0 1.162887 0.450688 5.594772 11 1 0 1.334158 1.705162 4.316016 12 1 0 -0.164743 0.705934 4.438096 13 1 0 1.071073 -1.340420 3.767034 14 1 0 2.016504 -0.756399 1.517135 15 1 0 1.916658 0.986146 1.895417 16 8 0 -0.703803 1.142363 1.972159 17 1 0 -1.123092 0.932528 2.788089 18 1 0 -0.557909 -0.895990 1.905401 19 1 0 0.497452 -0.911170 -0.404952 20 1 0 -1.039338 0.016941 -0.402374 21 1 0 0.535731 0.891586 -0.399584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537813 0.000000 3 C 2.540603 1.540523 0.000000 4 C 3.936929 2.611946 1.542892 0.000000 5 C 5.025762 3.934434 2.522318 1.540900 0.000000 6 H 6.001889 4.792860 3.505977 2.206753 1.114410 7 H 5.035876 4.183776 2.773832 2.208304 1.114409 8 H 5.265014 4.290881 2.802991 2.202441 1.114134 9 C 4.675041 3.208743 2.573310 1.537186 2.510136 10 H 5.732094 4.244331 3.538287 2.200664 2.698999 11 H 4.828617 3.522210 2.801190 2.200597 2.848839 12 H 4.496908 2.989503 2.923353 2.208936 3.491416 13 H 4.139380 2.813068 2.173099 1.118160 2.160195 14 H 2.634412 2.153800 1.115479 2.156527 2.657205 15 H 2.870308 2.184935 1.115282 2.189981 2.797152 16 O 2.385318 1.410315 2.428681 3.172434 4.571056 17 H 3.147123 1.922013 2.810150 3.096942 4.584145 18 H 2.178213 1.117668 2.194136 2.771006 4.174939 19 H 1.114305 2.202731 2.822286 4.174760 5.068210 20 H 1.114637 2.201099 3.516885 4.787255 6.005491 21 H 1.114271 2.198963 2.798713 4.308249 5.226205 6 7 8 9 10 6 H 0.000000 7 H 1.791528 0.000000 8 H 1.800431 1.801223 0.000000 9 C 2.756899 3.496118 2.790890 0.000000 10 H 2.472659 3.736691 3.049026 1.114176 0.000000 11 H 3.222727 3.873044 2.675672 1.113896 1.799515 12 H 3.739304 4.371310 3.853519 1.112280 1.779228 13 H 2.513710 2.516934 3.103185 2.165903 2.560688 14 H 3.689222 2.432884 3.027742 3.505232 4.337377 15 H 3.828291 3.160574 2.615978 2.822398 3.813150 16 O 5.323628 5.092896 4.751237 3.074812 4.133555 17 H 5.167778 5.210917 4.879750 2.712776 3.651759 18 H 4.872304 4.364212 4.775279 3.409586 4.287906 19 H 6.052141 4.834186 5.403822 5.203012 6.188226 20 H 6.925877 6.057831 6.287813 5.355411 6.403413 21 H 6.271467 5.272334 5.230435 4.948303 6.043180 11 12 13 14 15 11 H 0.000000 12 H 1.805565 0.000000 13 H 3.105827 2.482967 0.000000 14 H 3.789276 3.927883 2.509375 0.000000 15 H 2.591445 3.297873 3.103365 1.785926 0.000000 16 O 3.156532 2.561621 3.540617 3.348494 2.626235 17 H 2.994929 1.921537 3.307414 3.784820 3.168567 18 H 4.019573 3.022463 2.513320 2.607266 3.109022 19 H 5.461941 5.148654 4.233056 2.454769 3.302370 20 H 5.544978 4.966869 4.866234 3.690629 3.867443 21 H 4.851420 4.891655 4.757011 2.929566 2.680100 16 17 18 19 20 16 O 0.000000 17 H 0.941050 0.000000 18 H 2.044658 2.107617 0.000000 19 H 3.363133 4.027517 2.540029 0.000000 20 H 2.649069 3.320297 2.528052 1.795305 0.000000 21 H 2.687843 3.593693 3.115194 1.803170 1.801625 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 2.557517 -0.855003 0.025869 2 6 0 1.318279 -0.009813 -0.312968 3 6 0 0.031452 -0.666838 0.221453 4 6 0 -1.291151 -0.117418 -0.352457 5 6 0 -2.465410 -1.004510 0.104221 6 1 0 -3.430424 -0.658605 -0.332824 7 1 0 -2.325340 -2.063596 -0.212993 8 1 0 -2.570027 -0.991182 1.213352 9 6 0 -1.570173 1.339909 0.049146 10 1 0 -2.582174 1.663538 -0.286273 11 1 0 -1.521404 1.469739 1.154375 12 1 0 -0.849627 2.045906 -0.419414 13 1 0 -1.241583 -0.170263 -1.468268 14 1 0 0.080914 -1.750916 -0.036660 15 1 0 0.015053 -0.609254 1.335127 16 8 0 1.497065 1.269518 0.253015 17 1 0 1.062217 1.895019 -0.299462 18 1 0 1.254355 0.121028 -1.421108 19 1 0 2.499323 -1.864678 -0.441940 20 1 0 3.489427 -0.370105 -0.346732 21 1 0 2.659696 -0.990735 1.127113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3724265 1.5004927 1.1984307 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 331.6069604563 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= 1.09D-05 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) = -310.304764235 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0020 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 0.66523475D+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 = 0.4612206949D-01 E2= -0.1399445256D+00 alpha-beta T2 = 0.2808506877D+00 E2= -0.9012477179D+00 beta-beta T2 = 0.4612206949D-01 E2= -0.1399445256D+00 ANorm= 0.1171791290D+01 E2 = -0.1181136769D+01 EUMP2 = -0.31148590100441D+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=2.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.36D-04 Max=6.10D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-04 Max=1.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-05 Max=5.21D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-05 Max=1.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.19D-06 Max=3.76D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-06 Max=9.87D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.46D-07 Max=2.97D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.06D-07 Max=1.06D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.51D-08 Max=2.13D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.06D-09 Max=6.99D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.24D-09 Max=2.00D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.29D-10 Max=6.04D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.20D-10 Max=1.17D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.66D-11 Max=3.20D-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 -- -20.54742 -11.28222 -11.23461 -11.22259 -11.22091 Alpha occ. eigenvalues -- -11.22049 -11.21866 -1.36794 -1.08719 -1.01807 Alpha occ. eigenvalues -- -0.92373 -0.91873 -0.80472 -0.76419 -0.71177 Alpha occ. eigenvalues -- -0.63042 -0.61549 -0.59807 -0.56204 -0.54735 Alpha occ. eigenvalues -- -0.53916 -0.53131 -0.52393 -0.50970 -0.49119 Alpha occ. eigenvalues -- -0.47006 -0.46252 -0.45086 -0.41715 Alpha virt. eigenvalues -- 0.06712 0.07838 0.08137 0.08737 0.10289 Alpha virt. eigenvalues -- 0.10659 0.11327 0.11625 0.12483 0.13471 Alpha virt. eigenvalues -- 0.13588 0.14729 0.15173 0.15668 0.16901 Alpha virt. eigenvalues -- 0.17770 0.18583 0.20072 0.20345 0.21271 Alpha virt. eigenvalues -- 0.24358 0.25401 0.27126 0.27794 0.29383 Alpha virt. eigenvalues -- 0.29717 0.30256 0.30742 0.32014 0.32624 Alpha virt. eigenvalues -- 0.33189 0.34845 0.35358 0.35538 0.36579 Alpha virt. eigenvalues -- 0.37054 0.37986 0.38504 0.39059 0.41182 Alpha virt. eigenvalues -- 0.41926 0.42594 0.43898 0.44452 0.45614 Alpha virt. eigenvalues -- 0.47580 0.49171 0.50598 0.52649 0.55881 Alpha virt. eigenvalues -- 0.56938 0.58601 0.59645 0.62742 0.63655 Alpha virt. eigenvalues -- 0.66371 0.67044 0.69159 0.71210 0.73020 Alpha virt. eigenvalues -- 0.74092 0.75287 0.77383 0.78079 0.79317 Alpha virt. eigenvalues -- 0.80340 0.81375 0.82232 0.83550 0.84589 Alpha virt. eigenvalues -- 0.85290 0.85971 0.87524 0.88309 0.88779 Alpha virt. eigenvalues -- 0.89686 0.91542 0.92458 0.94009 0.94150 Alpha virt. eigenvalues -- 0.95017 0.95936 1.01355 1.04709 1.06379 Alpha virt. eigenvalues -- 1.08240 1.09626 1.09914 1.12789 1.14156 Alpha virt. eigenvalues -- 1.17581 1.19537 1.21412 1.24866 1.26704 Alpha virt. eigenvalues -- 1.27233 1.29837 1.31113 1.34089 1.35653 Alpha virt. eigenvalues -- 1.38190 1.39424 1.42048 1.42742 1.46442 Alpha virt. eigenvalues -- 1.48241 1.49266 1.50576 1.52084 1.53273 Alpha virt. eigenvalues -- 1.54309 1.58589 1.61289 1.62371 1.65666 Alpha virt. eigenvalues -- 1.68170 1.69482 1.72190 1.73958 1.75869 Alpha virt. eigenvalues -- 1.76780 1.77409 1.81795 1.84084 1.91641 Alpha virt. eigenvalues -- 1.97612 2.00826 2.02817 2.04509 2.06724 Alpha virt. eigenvalues -- 2.10695 2.11436 2.14674 2.17889 2.19591 Alpha virt. eigenvalues -- 2.21820 2.26147 2.30839 2.33490 2.34325 Alpha virt. eigenvalues -- 2.40103 2.41968 2.44683 2.47440 2.49221 Alpha virt. eigenvalues -- 2.52247 2.53745 2.54740 2.58145 2.58630 Alpha virt. eigenvalues -- 2.59613 2.62401 2.64055 2.64623 2.65500 Alpha virt. eigenvalues -- 2.67375 2.68402 2.68805 2.70167 2.70627 Alpha virt. eigenvalues -- 2.72266 2.74366 2.75213 2.78241 2.83568 Alpha virt. eigenvalues -- 2.89053 2.97768 2.99682 3.02095 3.03885 Alpha virt. eigenvalues -- 3.04737 3.06203 3.06763 3.10998 3.15134 Alpha virt. eigenvalues -- 3.19219 3.21562 3.24778 3.26804 3.32285 Alpha virt. eigenvalues -- 3.35388 3.40970 3.44831 3.48809 3.62526 Alpha virt. eigenvalues -- 3.63228 3.64528 3.66004 3.68307 3.68640 Alpha virt. eigenvalues -- 3.72515 3.73378 3.76632 3.79839 3.82935 Alpha virt. eigenvalues -- 3.83903 3.85981 3.88878 3.89353 3.90939 Alpha virt. eigenvalues -- 3.93244 3.94547 3.96090 3.98997 4.02726 Alpha virt. eigenvalues -- 4.03509 4.05367 4.07574 4.09501 4.11374 Alpha virt. eigenvalues -- 4.12354 4.14230 4.21423 4.23538 4.32823 Alpha virt. eigenvalues -- 4.38769 4.43135 4.56390 4.56844 4.58866 Alpha virt. eigenvalues -- 4.59518 4.60868 4.62464 4.66729 4.71897 Alpha virt. eigenvalues -- 4.76730 4.89646 4.93101 4.98884 5.70689 Alpha virt. eigenvalues -- 6.03523 6.45812 7.48802 7.56728 7.64390 Alpha virt. eigenvalues -- 7.73909 7.89916 24.98965 25.02592 25.08595 Alpha virt. eigenvalues -- 25.14198 25.16861 25.18975 51.71915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.693408 -0.266249 0.202442 -0.146710 -0.019854 0.000286 2 C -0.266249 5.760218 -0.603019 0.446411 -0.214364 0.001045 3 C 0.202442 -0.603019 6.358465 -0.654760 0.329434 0.043058 4 C -0.146710 0.446411 -0.654760 5.778175 -0.291304 -0.075547 5 C -0.019854 -0.214364 0.329434 -0.291304 5.868995 0.431289 6 H 0.000286 0.001045 0.043058 -0.075547 0.431289 0.553865 7 H -0.001030 0.002889 -0.031137 -0.027331 0.411235 -0.023653 8 H 0.000552 0.003152 -0.050966 0.051481 0.405818 -0.029982 9 C -0.004656 0.093746 -0.091471 0.109360 -0.212090 -0.017957 10 H 0.001902 -0.002215 0.043378 -0.087202 -0.010189 0.002791 11 H -0.003362 -0.001389 -0.036530 0.025853 -0.021196 0.000219 12 H -0.002343 0.007428 -0.024890 0.013258 0.022963 0.000009 13 H 0.001064 -0.013758 -0.071664 0.566122 -0.055418 -0.005752 14 H -0.003681 -0.055153 0.439375 -0.028105 -0.010231 0.000036 15 H 0.000989 -0.072063 0.510449 -0.037768 -0.002160 -0.000341 16 O -0.149127 0.373053 -0.102776 -0.035923 0.003606 0.000038 17 H 0.037399 -0.031032 0.005023 -0.021712 -0.004442 -0.000001 18 H -0.058542 0.446255 -0.001885 -0.021757 0.011002 -0.000009 19 H 0.453705 -0.051958 -0.023369 -0.004801 -0.001815 -0.000001 20 H 0.409360 -0.062383 0.038369 0.002553 0.000429 0.000000 21 H 0.403560 0.006509 -0.030458 0.001957 0.000822 0.000001 7 8 9 10 11 12 1 C -0.001030 0.000552 -0.004656 0.001902 -0.003362 -0.002343 2 C 0.002889 0.003152 0.093746 -0.002215 -0.001389 0.007428 3 C -0.031137 -0.050966 -0.091471 0.043378 -0.036530 -0.024890 4 C -0.027331 0.051481 0.109360 -0.087202 0.025853 0.013258 5 C 0.411235 0.405818 -0.212090 -0.010189 -0.021196 0.022963 6 H -0.023653 -0.029982 -0.017957 0.002791 0.000219 0.000009 7 H 0.558085 -0.031353 0.026694 0.000167 -0.000375 -0.000312 8 H -0.031353 0.534529 -0.020002 -0.000155 0.001478 -0.000383 9 C 0.026694 -0.020002 5.449405 0.437075 0.438445 0.368229 10 H 0.000167 -0.000155 0.437075 0.556436 -0.029302 -0.027560 11 H -0.000375 0.001478 0.438445 -0.029302 0.514738 -0.030129 12 H -0.000312 -0.000383 0.368229 -0.027560 -0.030129 0.615351 13 H -0.006126 0.005146 -0.076507 -0.003513 0.004697 -0.008180 14 H 0.002138 0.000016 0.009749 -0.000198 -0.000168 -0.000235 15 H 0.000292 0.001274 -0.020804 -0.000206 0.001655 -0.000086 16 O 0.000078 -0.000084 0.001659 0.001973 -0.003286 -0.011395 17 H -0.000019 0.000004 0.009656 -0.000300 0.000560 0.008717 18 H 0.000081 -0.000020 -0.006103 0.000033 -0.000013 -0.000390 19 H -0.000003 0.000004 0.000861 -0.000002 0.000000 -0.000002 20 H -0.000001 0.000000 -0.000609 -0.000001 0.000001 0.000001 21 H 0.000007 -0.000009 0.000561 -0.000001 0.000013 -0.000006 13 14 15 16 17 18 1 C 0.001064 -0.003681 0.000989 -0.149127 0.037399 -0.058542 2 C -0.013758 -0.055153 -0.072063 0.373053 -0.031032 0.446255 3 C -0.071664 0.439375 0.510449 -0.102776 0.005023 -0.001885 4 C 0.566122 -0.028105 -0.037768 -0.035923 -0.021712 -0.021757 5 C -0.055418 -0.010231 -0.002160 0.003606 -0.004442 0.011002 6 H -0.005752 0.000036 -0.000341 0.000038 -0.000001 -0.000009 7 H -0.006126 0.002138 0.000292 0.000078 -0.000019 0.000081 8 H 0.005146 0.000016 0.001274 -0.000084 0.000004 -0.000020 9 C -0.076507 0.009749 -0.020804 0.001659 0.009656 -0.006103 10 H -0.003513 -0.000198 -0.000206 0.001973 -0.000300 0.000033 11 H 0.004697 -0.000168 0.001655 -0.003286 0.000560 -0.000013 12 H -0.008180 -0.000235 -0.000086 -0.011395 0.008717 -0.000390 13 H 0.592744 -0.006841 0.004925 -0.000431 0.000332 0.001563 14 H -0.006841 0.580818 -0.036207 0.007097 -0.000362 -0.001428 15 H 0.004925 -0.036207 0.520741 -0.005418 0.000420 0.004903 16 O -0.000431 0.007097 -0.005418 8.133446 0.305141 -0.053305 17 H 0.000332 -0.000362 0.000420 0.305141 0.424427 -0.010559 18 H 0.001563 -0.001428 0.004903 -0.053305 -0.010559 0.623828 19 H 0.000116 -0.000649 0.000721 0.009185 -0.000367 -0.004490 20 H -0.000006 0.000011 -0.000335 -0.003038 0.000143 -0.004552 21 H -0.000001 0.000978 0.001909 -0.005698 -0.000169 0.005815 19 20 21 1 C 0.453705 0.409360 0.403560 2 C -0.051958 -0.062383 0.006509 3 C -0.023369 0.038369 -0.030458 4 C -0.004801 0.002553 0.001957 5 C -0.001815 0.000429 0.000822 6 H -0.000001 0.000000 0.000001 7 H -0.000003 -0.000001 0.000007 8 H 0.000004 0.000000 -0.000009 9 C 0.000861 -0.000609 0.000561 10 H -0.000002 -0.000001 -0.000001 11 H 0.000000 0.000001 0.000013 12 H -0.000002 0.000001 -0.000006 13 H 0.000116 -0.000006 -0.000001 14 H -0.000649 0.000011 0.000978 15 H 0.000721 -0.000335 0.001909 16 O 0.009185 -0.003038 -0.005698 17 H -0.000367 0.000143 -0.000169 18 H -0.004490 -0.004552 0.005815 19 H 0.556507 -0.025727 -0.030629 20 H -0.025727 0.541806 -0.023868 21 H -0.030629 -0.023868 0.534406 Mulliken charges: 1 1 C -0.549113 2 C 0.232878 3 C -0.247067 4 C 0.437751 5 C -0.642530 6 H 0.120608 7 H 0.119672 8 H 0.129500 9 C -0.495241 10 H 0.117087 11 H 0.138089 12 H 0.069955 13 H 0.071487 14 H 0.103039 15 H 0.127109 16 O -0.464796 17 H 0.277142 18 H 0.069571 19 H 0.122712 20 H 0.127846 21 H 0.134301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164254 2 C 0.302449 3 C -0.016919 4 C 0.509238 5 C -0.272750 9 C -0.170110 16 O -0.187654 Electronic spatial extent (au): = 1065.8995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9470 Y= -0.4462 Z= -1.3761 Tot= 1.7290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3193 YY= -46.8515 ZZ= -46.8751 XY= -2.3864 XZ= -1.8621 YZ= -2.2276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3040 YY= 1.1638 ZZ= 1.1402 XY= -2.3864 XZ= -1.8621 YZ= -2.2276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8796 YYY= 9.7003 ZZZ= 1.5924 XYY= 2.0973 XXY= -1.7030 XXZ= -3.6855 XZZ= 2.2045 YZZ= 1.8333 YYZ= -5.1826 XYZ= -3.3658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.1949 YYYY= -335.4850 ZZZZ= -106.7980 XXXY= -7.7518 XXXZ= 1.5079 YYYX= 12.1139 YYYZ= -2.8060 ZZZX= -0.6196 ZZZY= -1.0679 XXYY= -239.7857 XXZZ= -185.8500 YYZZ= -78.4142 XXYZ= -5.0465 YYXZ= -4.5351 ZZXY= 1.5599 N-N= 3.316069604563D+02 E-N=-1.387715163684D+03 KE= 3.096767589679D+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 -0.002373926 -0.001696415 -0.007787302 2 6 0.007585254 -0.014190338 -0.005685504 3 6 0.005406110 -0.009127721 -0.004381286 4 6 0.001658226 -0.003397150 0.002772947 5 6 0.008101491 -0.004033176 0.002057751 6 1 -0.002390331 0.004583690 -0.012055000 7 1 -0.006024647 0.009846454 0.006156858 8 1 -0.007020898 -0.010074934 0.001393590 9 6 -0.006110758 0.004289068 0.007336959 10 1 -0.001040963 0.001611499 -0.012566825 11 1 -0.005280921 -0.011858023 0.001319228 12 1 0.013588951 0.001359401 0.002107642 13 1 0.005068543 0.010728942 -0.003058576 14 1 -0.005083708 0.007551661 0.005830871 15 1 -0.007893905 -0.008939549 0.001886602 16 8 -0.000039576 0.018606641 -0.020361075 17 1 -0.010159902 -0.002237498 0.019724715 18 1 0.010406482 0.004921387 -0.005749024 19 1 -0.004864839 0.011078024 0.006780547 20 1 0.012653656 0.000955161 0.007296508 21 1 -0.006184339 -0.009977124 0.006980373 ------------------------------------------------------------------- Cartesian Forces: Max 0.020361075 RMS 0.008124179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022127858 RMS 0.005898397 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 0.00230 0.00230 0.00266 0.00274 Eigenvalues --- 0.01555 0.03119 0.03483 0.04266 0.04500 Eigenvalues --- 0.04699 0.04805 0.04957 0.05314 0.05362 Eigenvalues --- 0.05377 0.05415 0.05438 0.05438 0.07344 Eigenvalues --- 0.08790 0.12561 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16285 0.16458 0.17042 Eigenvalues --- 0.19769 0.21975 0.28264 0.28439 0.28473 Eigenvalues --- 0.28714 0.28770 0.31751 0.31801 0.32027 Eigenvalues --- 0.32047 0.32114 0.32138 0.32138 0.32148 Eigenvalues --- 0.32152 0.32162 0.32166 0.32191 0.32360 Eigenvalues --- 0.43953 0.59757 RFO step: Lambda=-1.21183746D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06659307 RMS(Int)= 0.00152834 Iteration 2 RMS(Cart)= 0.00218672 RMS(Int)= 0.00021700 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00021699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90605 -0.01327 0.00000 -0.04434 -0.04434 2.86170 R2 2.10573 -0.01369 0.00000 -0.04105 -0.04105 2.06468 R3 2.10636 -0.01442 0.00000 -0.04326 -0.04326 2.06309 R4 2.10567 -0.01346 0.00000 -0.04034 -0.04034 2.06533 R5 2.91117 -0.00698 0.00000 -0.02351 -0.02351 2.88765 R6 2.66511 0.01815 0.00000 0.04019 0.04019 2.70530 R7 2.11209 -0.01103 0.00000 -0.03341 -0.03341 2.07867 R8 2.91564 -0.00505 0.00000 -0.01714 -0.01714 2.89850 R9 2.10795 -0.01079 0.00000 -0.03247 -0.03247 2.07548 R10 2.10758 -0.01165 0.00000 -0.03502 -0.03502 2.07256 R11 2.91188 -0.00769 0.00000 -0.02594 -0.02594 2.88594 R12 2.90486 -0.00469 0.00000 -0.01565 -0.01565 2.88921 R13 2.11302 -0.01219 0.00000 -0.03699 -0.03699 2.07602 R14 2.10593 -0.01304 0.00000 -0.03911 -0.03911 2.06682 R15 2.10593 -0.01301 0.00000 -0.03901 -0.03901 2.06692 R16 2.10541 -0.01232 0.00000 -0.03691 -0.03691 2.06850 R17 2.10549 -0.01258 0.00000 -0.03769 -0.03769 2.06779 R18 2.10496 -0.01298 0.00000 -0.03885 -0.03885 2.06611 R19 2.10190 -0.01368 0.00000 -0.04076 -0.04076 2.06114 R20 1.77833 0.02213 0.00000 0.03629 0.03629 1.81462 A1 1.94272 -0.00155 0.00000 -0.00693 -0.00698 1.93575 A2 1.94013 -0.00217 0.00000 -0.01156 -0.01165 1.92848 A3 1.93757 -0.00271 0.00000 -0.01887 -0.01902 1.91855 A4 1.87287 0.00278 0.00000 0.02209 0.02210 1.89498 A5 1.88528 0.00200 0.00000 0.00961 0.00950 1.89479 A6 1.88252 0.00204 0.00000 0.00796 0.00777 1.89029 A7 1.94153 0.00014 0.00000 -0.01185 -0.01193 1.92960 A8 1.88386 -0.00618 0.00000 -0.03400 -0.03361 1.85026 A9 1.90592 0.00060 0.00000 -0.01446 -0.01477 1.89115 A10 1.93217 0.00551 0.00000 0.03539 0.03508 1.96725 A11 1.92421 -0.00340 0.00000 -0.02717 -0.02821 1.89601 A12 1.87439 0.00335 0.00000 0.05380 0.05378 1.92817 A13 2.02099 0.00785 0.00000 0.03452 0.03453 2.05552 A14 1.87253 -0.00104 0.00000 0.00249 0.00236 1.87489 A15 1.91417 -0.00496 0.00000 -0.03273 -0.03271 1.88147 A16 1.87341 -0.00307 0.00000 -0.00975 -0.00995 1.86345 A17 1.91819 -0.00079 0.00000 -0.00027 0.00001 1.91820 A18 1.85656 0.00166 0.00000 0.00443 0.00436 1.86092 A19 1.91560 -0.00241 0.00000 -0.01364 -0.01367 1.90193 A20 1.97797 0.00392 0.00000 0.02537 0.02538 2.00335 A21 1.89268 -0.00095 0.00000 -0.00904 -0.00914 1.88355 A22 1.90714 -0.00104 0.00000 -0.00382 -0.00373 1.90341 A23 1.87793 0.00120 0.00000 0.00070 0.00060 1.87853 A24 1.88974 -0.00079 0.00000 -0.00049 -0.00048 1.88926 A25 1.94441 -0.00077 0.00000 -0.00296 -0.00298 1.94142 A26 1.94655 -0.00049 0.00000 -0.00122 -0.00124 1.94531 A27 1.93875 -0.00136 0.00000 -0.01105 -0.01109 1.92767 A28 1.86731 0.00147 0.00000 0.01439 0.01439 1.88171 A29 1.88114 0.00072 0.00000 0.00120 0.00116 1.88230 A30 1.88235 0.00060 0.00000 0.00069 0.00065 1.88301 A31 1.94077 -0.00274 0.00000 -0.01598 -0.01599 1.92478 A32 1.94097 -0.00082 0.00000 -0.00662 -0.00667 1.93430 A33 1.95423 0.00332 0.00000 0.02114 0.02119 1.97543 A34 1.88033 0.00141 0.00000 0.00466 0.00455 1.88488 A35 1.85169 0.00020 0.00000 0.00465 0.00472 1.85642 A36 1.89193 -0.00135 0.00000 -0.00775 -0.00772 1.88420 A37 1.88469 0.00467 0.00000 0.02716 0.02716 1.91185 D1 1.07107 -0.00268 0.00000 -0.02945 -0.02951 1.04156 D2 -3.08915 0.00019 0.00000 -0.01524 -0.01518 -3.10433 D3 -1.05665 0.00108 0.00000 0.02215 0.02224 -1.03441 D4 -3.12529 -0.00165 0.00000 -0.01388 -0.01403 -3.13932 D5 -1.00233 0.00122 0.00000 0.00033 0.00030 -1.00203 D6 1.03017 0.00212 0.00000 0.03772 0.03772 1.06790 D7 -1.02973 -0.00233 0.00000 -0.02417 -0.02424 -1.05398 D8 1.09323 0.00054 0.00000 -0.00997 -0.00991 1.08332 D9 3.12573 0.00143 0.00000 0.02742 0.02751 -3.12995 D10 -2.88077 -0.00007 0.00000 0.04303 0.04260 -2.83817 D11 -0.78975 0.00022 0.00000 0.05432 0.05408 -0.73567 D12 1.21980 -0.00092 0.00000 0.04414 0.04400 1.26380 D13 1.30784 0.00394 0.00000 0.07009 0.06987 1.37770 D14 -2.88433 0.00423 0.00000 0.08138 0.08135 -2.80298 D15 -0.87478 0.00309 0.00000 0.07121 0.07127 -0.80351 D16 -0.76371 -0.00152 0.00000 -0.00162 -0.00144 -0.76515 D17 1.32731 -0.00123 0.00000 0.00967 0.01005 1.33736 D18 -2.94632 -0.00237 0.00000 -0.00050 -0.00004 -2.94637 D19 2.59264 0.00037 0.00000 0.02039 0.02019 2.61283 D20 -1.56180 -0.00004 0.00000 0.00560 0.00461 -1.55718 D21 0.53971 0.00113 0.00000 0.02667 0.02785 0.56756 D22 2.99138 0.00086 0.00000 0.00654 0.00654 2.99792 D23 -1.15439 0.00047 0.00000 0.00927 0.00920 -1.14519 D24 0.94439 0.00132 0.00000 0.01855 0.01843 0.96283 D25 0.90083 -0.00054 0.00000 -0.01144 -0.01136 0.88947 D26 3.03826 -0.00092 0.00000 -0.00871 -0.00871 3.02955 D27 -1.14615 -0.00008 0.00000 0.00057 0.00053 -1.14562 D28 -1.11125 -0.00041 0.00000 -0.01120 -0.01108 -1.12233 D29 1.02617 -0.00080 0.00000 -0.00847 -0.00843 1.01774 D30 3.12495 0.00004 0.00000 0.00081 0.00081 3.12576 D31 -3.09698 0.00096 0.00000 0.00645 0.00647 -3.09051 D32 -1.01176 0.00198 0.00000 0.02189 0.02189 -0.98987 D33 1.08871 0.00149 0.00000 0.01440 0.01440 1.10311 D34 1.00729 -0.00163 0.00000 -0.01368 -0.01366 0.99362 D35 3.09250 -0.00061 0.00000 0.00176 0.00176 3.09426 D36 -1.09021 -0.00111 0.00000 -0.00573 -0.00573 -1.09594 D37 -1.04080 -0.00081 0.00000 -0.01143 -0.01142 -1.05222 D38 1.04442 0.00021 0.00000 0.00402 0.00400 1.04842 D39 -3.13829 -0.00028 0.00000 -0.00348 -0.00349 3.14141 D40 -3.03046 0.00138 0.00000 0.03149 0.03145 -2.99901 D41 -0.93495 0.00077 0.00000 0.02219 0.02224 -0.91271 D42 1.18461 0.00078 0.00000 0.02235 0.02237 1.20699 D43 -0.88835 0.00022 0.00000 0.02865 0.02862 -0.85973 D44 1.20717 -0.00040 0.00000 0.01935 0.01940 1.22657 D45 -2.95646 -0.00039 0.00000 0.01951 0.01954 -2.93692 D46 1.15227 0.00065 0.00000 0.02711 0.02703 1.17930 D47 -3.03540 0.00003 0.00000 0.01781 0.01782 -3.01758 D48 -0.91584 0.00004 0.00000 0.01797 0.01795 -0.89789 Item Value Threshold Converged? Maximum Force 0.022128 0.000450 NO RMS Force 0.005898 0.000300 NO Maximum Displacement 0.282675 0.001800 NO RMS Displacement 0.066362 0.001200 NO Predicted change in Energy=-6.509521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035661 -0.034569 0.021602 2 6 0 -0.008447 0.017138 1.534423 3 6 0 1.405614 0.000131 2.113361 4 6 0 1.566810 -0.360321 3.595487 5 6 0 3.053063 -0.517760 3.909371 6 1 0 3.208276 -0.826092 4.947183 7 1 0 3.521114 -1.266767 3.264205 8 1 0 3.578202 0.430818 3.759096 9 6 0 0.954644 0.646135 4.570091 10 1 0 1.234452 0.396968 5.598177 11 1 0 1.310951 1.657966 4.358831 12 1 0 -0.135636 0.661136 4.543379 13 1 0 1.086826 -1.334621 3.760540 14 1 0 1.985659 -0.737710 1.542925 15 1 0 1.860783 0.978113 1.915282 16 8 0 -0.728057 1.208913 1.867989 17 1 0 -1.191679 1.082113 2.699295 18 1 0 -0.546891 -0.871362 1.895831 19 1 0 0.539282 -0.940822 -0.323081 20 1 0 -0.975018 -0.020047 -0.390974 21 1 0 0.576783 0.832688 -0.365094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514347 0.000000 3 C 2.500686 1.528080 0.000000 4 C 3.901691 2.621430 1.533822 0.000000 5 C 4.944991 3.911437 2.491576 1.527173 0.000000 6 H 5.912136 4.765005 3.458726 2.176794 1.093715 7 H 4.917436 4.135016 2.721178 2.179609 1.093766 8 H 5.170595 4.240796 2.759361 2.167571 1.094603 9 C 4.690058 3.246300 2.579965 1.528906 2.488888 10 H 5.720273 4.266517 3.511513 2.166729 2.645021 11 H 4.827276 3.522841 2.792761 2.172933 2.823252 12 H 4.578189 3.079729 2.952519 2.200044 3.458260 13 H 4.095698 2.825327 2.143919 1.098584 2.134361 14 H 2.571250 2.132212 1.098297 2.128583 2.605340 15 H 2.818266 2.136012 1.096751 2.168159 2.763252 16 O 2.353436 1.431584 2.464531 3.273096 4.630929 17 H 3.150140 1.972596 2.874011 3.239297 4.694861 18 H 2.133618 1.099987 2.149208 2.760023 4.139933 19 H 1.092582 2.160559 2.751758 4.092428 4.940822 20 H 1.091742 2.154715 3.455360 4.740101 5.913216 21 H 1.092923 2.148436 2.742781 4.253190 5.121204 6 7 8 9 10 6 H 0.000000 7 H 1.767619 0.000000 8 H 1.768678 1.769173 0.000000 9 C 2.718181 3.457066 2.754475 0.000000 10 H 2.411566 3.666642 2.979350 1.094229 0.000000 11 H 3.180652 3.825845 2.646885 1.093338 1.769731 12 H 3.681935 4.327230 3.802728 1.090710 1.749150 13 H 2.483399 2.485299 3.053479 2.143884 2.529250 14 H 3.618228 2.366501 2.968680 3.484502 4.277485 15 H 3.776681 3.100932 2.578509 2.824767 3.780706 16 O 5.396054 5.112129 4.767136 3.232577 4.292435 17 H 5.296589 5.295921 4.929415 2.880393 3.841752 18 H 4.838809 4.310157 4.709971 3.421853 4.299909 19 H 5.908669 4.676129 5.270731 5.160823 6.110175 20 H 6.829757 5.927044 6.177231 5.364659 6.397312 21 H 6.156021 5.123340 5.116538 4.953144 6.015229 11 12 13 14 15 11 H 0.000000 12 H 1.766449 0.000000 13 H 3.060026 2.467852 0.000000 14 H 3.758167 3.931842 2.466175 0.000000 15 H 2.595273 3.315578 3.058222 1.760196 0.000000 16 O 3.250153 2.794411 3.653096 3.355482 2.599538 17 H 3.057585 2.166356 3.486894 3.839847 3.153255 18 H 3.989417 3.086615 2.522059 2.560511 3.036088 19 H 5.410126 5.167612 4.138942 2.369650 3.230936 20 H 5.531910 5.051378 4.818130 3.608409 3.789051 21 H 4.851345 4.962869 4.688094 2.844577 2.621053 16 17 18 19 20 16 O 0.000000 17 H 0.960256 0.000000 18 H 2.088334 2.208477 0.000000 19 H 3.320888 4.027809 2.471470 0.000000 20 H 2.583457 3.288079 2.477400 1.773567 0.000000 21 H 2.613582 3.546850 3.046015 1.774404 1.770851 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 2.503863 -0.890105 -0.001706 2 6 0 1.315938 -0.004167 -0.313470 3 6 0 0.025115 -0.634393 0.207699 4 6 0 -1.303023 -0.110790 -0.353103 5 6 0 -2.437726 -1.005709 0.140682 6 1 0 -3.398518 -0.695579 -0.279926 7 1 0 -2.272726 -2.050774 -0.136694 8 1 0 -2.517146 -0.955815 1.231259 9 6 0 -1.621274 1.341456 0.003622 10 1 0 -2.640144 1.593493 -0.305760 11 1 0 -1.546366 1.502123 1.082494 12 1 0 -0.964043 2.058693 -0.489597 13 1 0 -1.264617 -0.195619 -1.447734 14 1 0 0.065989 -1.707171 -0.024106 15 1 0 0.028164 -0.549338 1.301143 16 8 0 1.597313 1.261600 0.293238 17 1 0 1.182905 1.961575 -0.217049 18 1 0 1.239569 0.101149 -1.405736 19 1 0 2.388615 -1.873636 -0.463356 20 1 0 3.425745 -0.437796 -0.372450 21 1 0 2.596708 -1.021858 1.079266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3741796 1.4956501 1.1951834 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 332.5474975008 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= 1.03D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002880 -0.001856 0.002948 Ang= 0.52 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) = -310.311942955 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.73487293D+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 = 0.4579163316D-01 E2= -0.1401351452D+00 alpha-beta T2 = 0.2770287720D+00 E2= -0.8992967192D+00 beta-beta T2 = 0.4579163316D-01 E2= -0.1401351452D+00 ANorm= 0.1169876933D+01 E2 = -0.1179567010D+01 EUMP2 = -0.31149150996509D+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=2.70D-03 Max=2.21D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.05D-04 Max=5.72D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=1.68D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.69D-05 Max=4.89D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.80D-05 Max=1.84D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.30D-06 Max=3.79D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-06 Max=1.07D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.27D-07 Max=2.38D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.68D-08 Max=8.91D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.34D-08 Max=2.05D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.80D-09 Max=6.77D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.15D-09 Max=1.77D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.25D-10 Max=6.16D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.25D-10 Max=1.07D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.75D-11 Max=3.43D-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. 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 -0.000941833 -0.000262118 -0.003469951 2 6 0.003336787 -0.005310877 -0.000023259 3 6 -0.000070069 -0.000816503 0.001710969 4 6 0.000107534 -0.000021805 0.000148560 5 6 0.002053338 -0.001334167 0.000551572 6 1 -0.000166426 0.000378650 -0.000272620 7 1 -0.000227761 0.000534712 -0.000067621 8 1 -0.000168634 0.000092430 -0.000032878 9 6 -0.001053003 0.000353323 0.000230091 10 1 0.000481948 0.000023858 -0.000603426 11 1 0.000063729 0.000163514 -0.000381321 12 1 -0.001242093 0.000062089 -0.001605907 13 1 -0.000447443 0.000217178 -0.000586733 14 1 -0.000888838 0.000928140 -0.000083350 15 1 -0.000019275 0.000724196 0.000434682 16 8 -0.000434962 0.002094706 -0.001640854 17 1 0.000461240 -0.000686360 0.003436276 18 1 -0.001271274 0.001741351 0.001184353 19 1 0.000053588 0.000461443 0.000340391 20 1 0.000364097 0.000498845 0.000496174 21 1 0.000009348 0.000157395 0.000234852 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310877 RMS 0.001252911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079388 RMS 0.001232576 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.61D-03 DEPred=-6.51D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1932D-01 Trust test= 8.62D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00238 0.00266 0.00278 Eigenvalues --- 0.01543 0.02950 0.03411 0.04447 0.04587 Eigenvalues --- 0.04657 0.05051 0.05120 0.05236 0.05371 Eigenvalues --- 0.05475 0.05501 0.05527 0.05611 0.07113 Eigenvalues --- 0.09097 0.12785 0.15761 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16158 0.17265 0.17323 Eigenvalues --- 0.19659 0.22617 0.27530 0.28400 0.28494 Eigenvalues --- 0.28748 0.29141 0.31516 0.31769 0.31849 Eigenvalues --- 0.32056 0.32102 0.32125 0.32138 0.32145 Eigenvalues --- 0.32158 0.32158 0.32174 0.32228 0.33342 Eigenvalues --- 0.43412 0.58642 RFO step: Lambda=-1.44323832D-03 EMin= 2.29378684D-03 Quartic linear search produced a step of -0.06688. Iteration 1 RMS(Cart)= 0.08350677 RMS(Int)= 0.00181329 Iteration 2 RMS(Cart)= 0.00310057 RMS(Int)= 0.00009050 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00009047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 0.00235 0.00297 -0.00138 0.00158 2.86329 R2 2.06468 -0.00047 0.00275 -0.00966 -0.00692 2.05776 R3 2.06309 -0.00052 0.00289 -0.01027 -0.00737 2.05572 R4 2.06533 0.00005 0.00270 -0.00804 -0.00534 2.05998 R5 2.88765 -0.00169 0.00157 -0.01027 -0.00870 2.87896 R6 2.70530 0.00158 -0.00269 0.01147 0.00878 2.71408 R7 2.07867 -0.00040 0.00223 -0.00793 -0.00569 2.07298 R8 2.89850 -0.00271 0.00115 -0.01237 -0.01122 2.88728 R9 2.07548 -0.00105 0.00217 -0.00963 -0.00746 2.06803 R10 2.07256 0.00056 0.00234 -0.00547 -0.00313 2.06943 R11 2.88594 0.00152 0.00174 -0.00029 0.00144 2.88738 R12 2.88921 -0.00041 0.00105 -0.00449 -0.00344 2.88577 R13 2.07602 -0.00009 0.00247 -0.00775 -0.00527 2.07075 R14 2.06682 -0.00039 0.00262 -0.00905 -0.00643 2.06039 R15 2.06692 -0.00042 0.00261 -0.00913 -0.00652 2.06040 R16 2.06850 0.00000 0.00247 -0.00747 -0.00500 2.06350 R17 2.06779 -0.00045 0.00252 -0.00894 -0.00642 2.06138 R18 2.06611 0.00025 0.00260 -0.00716 -0.00456 2.06155 R19 2.06114 0.00128 0.00273 -0.00458 -0.00185 2.05929 R20 1.81462 0.00284 -0.00243 0.01176 0.00934 1.82396 A1 1.93575 -0.00007 0.00047 -0.00089 -0.00042 1.93533 A2 1.92848 -0.00037 0.00078 -0.00426 -0.00349 1.92499 A3 1.91855 -0.00038 0.00127 -0.00726 -0.00600 1.91256 A4 1.89498 0.00049 -0.00148 0.00952 0.00805 1.90302 A5 1.89479 0.00018 -0.00064 0.00255 0.00191 1.89670 A6 1.89029 0.00016 -0.00052 0.00069 0.00015 1.89044 A7 1.92960 0.00262 0.00080 0.01458 0.01530 1.94489 A8 1.85026 0.00064 0.00225 -0.00403 -0.00167 1.84858 A9 1.89115 0.00003 0.00099 0.01439 0.01529 1.90644 A10 1.96725 -0.00308 -0.00235 -0.01608 -0.01843 1.94882 A11 1.89601 0.00015 0.00189 -0.00061 0.00099 1.89700 A12 1.92817 -0.00024 -0.00360 -0.00696 -0.01062 1.91755 A13 2.05552 -0.00508 -0.00231 -0.01701 -0.01953 2.03599 A14 1.87489 0.00140 -0.00016 0.01447 0.01446 1.88935 A15 1.88147 0.00135 0.00219 -0.01331 -0.01150 1.86996 A16 1.86345 0.00231 0.00067 0.01976 0.02056 1.88401 A17 1.91820 0.00097 0.00000 -0.00792 -0.00838 1.90982 A18 1.86092 -0.00061 -0.00029 0.00740 0.00721 1.86812 A19 1.90193 0.00151 0.00091 0.00737 0.00840 1.91033 A20 2.00335 -0.00377 -0.00170 -0.02047 -0.02227 1.98108 A21 1.88355 0.00046 0.00061 -0.00697 -0.00652 1.87702 A22 1.90341 0.00202 0.00025 0.01311 0.01340 1.91681 A23 1.87853 -0.00063 -0.00004 0.01000 0.00995 1.88848 A24 1.88926 0.00052 0.00003 -0.00151 -0.00176 1.88750 A25 1.94142 -0.00005 0.00020 -0.00025 -0.00006 1.94137 A26 1.94531 -0.00009 0.00008 -0.00028 -0.00020 1.94511 A27 1.92767 -0.00031 0.00074 -0.00521 -0.00447 1.92319 A28 1.88171 0.00031 -0.00096 0.00682 0.00586 1.88756 A29 1.88230 0.00008 -0.00008 -0.00024 -0.00032 1.88198 A30 1.88301 0.00008 -0.00004 -0.00058 -0.00063 1.88238 A31 1.92478 -0.00010 0.00107 -0.00130 -0.00023 1.92455 A32 1.93430 -0.00021 0.00045 -0.00469 -0.00427 1.93004 A33 1.97543 -0.00139 -0.00142 -0.00420 -0.00564 1.96979 A34 1.88488 0.00026 -0.00030 0.00326 0.00296 1.88784 A35 1.85642 0.00121 -0.00032 0.01181 0.01150 1.86792 A36 1.88420 0.00037 0.00052 -0.00397 -0.00350 1.88070 A37 1.91185 -0.00184 -0.00182 -0.00508 -0.00690 1.90495 D1 1.04156 0.00109 0.00197 0.01399 0.01603 1.05760 D2 -3.10433 -0.00073 0.00102 0.00036 0.00138 -3.10295 D3 -1.03441 -0.00065 -0.00149 -0.00262 -0.00419 -1.03860 D4 -3.13932 0.00142 0.00094 0.02255 0.02355 -3.11577 D5 -1.00203 -0.00040 -0.00002 0.00892 0.00890 -0.99313 D6 1.06790 -0.00032 -0.00252 0.00593 0.00333 1.07122 D7 -1.05398 0.00115 0.00162 0.01611 0.01781 -1.03617 D8 1.08332 -0.00067 0.00066 0.00249 0.00316 1.08648 D9 -3.12995 -0.00059 -0.00184 -0.00050 -0.00241 -3.13236 D10 -2.83817 -0.00119 -0.00285 -0.04906 -0.05183 -2.89000 D11 -0.73567 -0.00046 -0.00362 -0.02302 -0.02665 -0.76232 D12 1.26380 0.00019 -0.00294 -0.01380 -0.01686 1.24693 D13 1.37770 -0.00178 -0.00467 -0.04336 -0.04788 1.32983 D14 -2.80298 -0.00104 -0.00544 -0.01731 -0.02270 -2.82567 D15 -0.80351 -0.00040 -0.00477 -0.00809 -0.01291 -0.81643 D16 -0.76515 0.00049 0.00010 -0.02326 -0.02310 -0.78825 D17 1.33736 0.00122 -0.00067 0.00278 0.00208 1.33944 D18 -2.94637 0.00186 0.00000 0.01200 0.01187 -2.93450 D19 2.61283 0.00052 -0.00135 0.06338 0.06201 2.67484 D20 -1.55718 0.00238 -0.00031 0.06924 0.06895 -1.48823 D21 0.56756 0.00025 -0.00186 0.05219 0.05032 0.61788 D22 2.99792 0.00060 -0.00044 0.10768 0.10716 3.10508 D23 -1.14519 0.00175 -0.00062 0.11606 0.11532 -1.02987 D24 0.96283 0.00029 -0.00123 0.09570 0.09446 1.05728 D25 0.88947 0.00031 0.00076 0.08435 0.08513 0.97460 D26 3.02955 0.00145 0.00058 0.09274 0.09328 3.12283 D27 -1.14562 0.00000 -0.00004 0.07238 0.07242 -1.07320 D28 -1.12233 -0.00071 0.00074 0.06891 0.06971 -1.05262 D29 1.01774 0.00044 0.00056 0.07730 0.07786 1.09561 D30 3.12576 -0.00102 -0.00005 0.05694 0.05700 -3.10042 D31 -3.09051 -0.00124 -0.00043 -0.00168 -0.00210 -3.09261 D32 -0.98987 -0.00094 -0.00146 0.00663 0.00518 -0.98469 D33 1.10311 -0.00110 -0.00096 0.00224 0.00129 1.10440 D34 0.99362 0.00111 0.00091 0.01018 0.01109 1.00471 D35 3.09426 0.00141 -0.00012 0.01849 0.01837 3.11263 D36 -1.09594 0.00125 0.00038 0.01409 0.01448 -1.08146 D37 -1.05222 -0.00024 0.00076 -0.00056 0.00020 -1.05202 D38 1.04842 0.00007 -0.00027 0.00775 0.00748 1.05590 D39 3.14141 -0.00010 0.00023 0.00336 0.00358 -3.13820 D40 -2.99901 -0.00075 -0.00210 -0.02091 -0.02297 -3.02198 D41 -0.91271 -0.00063 -0.00149 -0.02070 -0.02215 -0.93486 D42 1.20699 -0.00130 -0.00150 -0.03227 -0.03371 1.17328 D43 -0.85973 0.00012 -0.00191 -0.01563 -0.01758 -0.87731 D44 1.22657 0.00024 -0.00130 -0.01542 -0.01677 1.20980 D45 -2.93692 -0.00042 -0.00131 -0.02699 -0.02832 -2.96524 D46 1.17930 0.00076 -0.00181 0.00256 0.00073 1.18004 D47 -3.01758 0.00088 -0.00119 0.00277 0.00155 -3.01604 D48 -0.89789 0.00021 -0.00120 -0.00880 -0.01000 -0.90789 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.319151 0.001800 NO RMS Displacement 0.083739 0.001200 NO Predicted change in Energy=-8.151605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000693 -0.011626 0.037260 2 6 0 0.016214 0.011715 1.552186 3 6 0 1.437384 -0.065273 2.095633 4 6 0 1.586518 -0.391065 3.580909 5 6 0 3.069988 -0.478200 3.936316 6 1 0 3.210016 -0.758434 4.980652 7 1 0 3.586193 -1.211213 3.315826 8 1 0 3.551909 0.489479 3.782306 9 6 0 0.892486 0.613902 4.497614 10 1 0 1.131965 0.402154 5.540559 11 1 0 1.221606 1.629337 4.272483 12 1 0 -0.193281 0.588950 4.408171 13 1 0 1.135619 -1.375357 3.750100 14 1 0 1.980916 -0.826286 1.527269 15 1 0 1.916457 0.896425 1.883836 16 8 0 -0.631713 1.235338 1.933891 17 1 0 -1.022792 1.126647 2.809590 18 1 0 -0.552534 -0.845699 1.932608 19 1 0 0.441939 -0.932332 -0.341356 20 1 0 -1.019658 0.070397 -0.330916 21 1 0 0.572466 0.833191 -0.347017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515185 0.000000 3 C 2.510749 1.523478 0.000000 4 C 3.900803 2.596883 1.527883 0.000000 5 C 4.984065 3.905077 2.494799 1.527937 0.000000 6 H 5.940926 4.748461 3.456303 2.174854 1.090310 7 H 5.004379 4.165421 2.723863 2.177524 1.090314 8 H 5.185327 4.207474 2.761129 2.163026 1.091957 9 C 4.591442 3.131458 2.554937 1.527085 2.499851 10 H 5.633586 4.159863 3.489883 2.162416 2.665436 11 H 4.703243 3.386692 2.767117 2.166439 2.823337 12 H 4.416241 2.921257 2.904291 2.193735 3.465599 13 H 4.114973 2.829817 2.131817 1.095795 2.140408 14 H 2.608655 2.136100 1.094352 2.135979 2.666599 15 H 2.811504 2.122175 1.095094 2.155585 2.726334 16 O 2.356282 1.436232 2.449267 3.205995 4.544063 17 H 3.166860 1.975771 2.825397 3.115586 4.538269 18 H 2.143381 1.096975 2.143692 2.738454 4.156028 19 H 1.088921 2.158232 2.771573 4.121552 5.040968 20 H 1.087841 2.150011 3.455951 4.723079 5.935944 21 H 1.090096 2.142711 2.742601 4.237417 5.128772 6 7 8 9 10 6 H 0.000000 7 H 1.765833 0.000000 8 H 1.763579 1.763841 0.000000 9 C 2.736343 3.461752 2.756751 0.000000 10 H 2.445150 3.684512 2.992526 1.090834 0.000000 11 H 3.186962 3.817746 2.640049 1.090923 1.766927 12 H 3.704809 4.326457 3.798427 1.089731 1.753131 13 H 2.489573 2.494163 3.052394 2.138935 2.522955 14 H 3.666217 2.433931 3.047040 3.475885 4.282088 15 H 3.741941 3.046432 2.538601 2.821378 3.772446 16 O 5.293087 5.068145 4.634182 3.046645 4.100342 17 H 5.117001 5.192745 4.720175 2.603963 3.553316 18 H 4.843033 4.379035 4.695800 3.285997 4.172766 19 H 6.001355 4.831054 5.357056 5.099947 6.070742 20 H 6.840311 6.012912 6.163883 5.221723 6.262089 21 H 6.154186 5.165129 5.103580 4.860139 5.929787 11 12 13 14 15 11 H 0.000000 12 H 1.761455 0.000000 13 H 3.050977 2.461206 0.000000 14 H 3.760696 3.876806 2.440694 0.000000 15 H 2.593378 3.304210 3.041980 1.760405 0.000000 16 O 3.009824 2.594630 3.638380 3.352830 2.571097 17 H 2.725817 1.879540 3.435596 3.805332 3.090180 18 H 3.840363 2.883694 2.536469 2.565745 3.022133 19 H 5.334560 5.027505 4.173425 2.423108 3.235743 20 H 5.352087 4.838465 4.836333 3.641474 3.769380 21 H 4.732336 4.822638 4.688411 2.872376 2.605190 16 17 18 19 20 16 O 0.000000 17 H 0.965197 0.000000 18 H 2.082543 2.209160 0.000000 19 H 3.320884 4.038971 2.483424 0.000000 20 H 2.576225 3.313374 2.486157 1.772524 0.000000 21 H 2.610423 3.548962 3.046471 1.770351 1.765495 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 2.518572 -0.856970 -0.008816 2 6 0 1.296063 -0.015980 -0.315401 3 6 0 0.019635 -0.691618 0.169605 4 6 0 -1.297724 -0.132442 -0.365476 5 6 0 -2.460815 -0.958524 0.181697 6 1 0 -3.413590 -0.614527 -0.221618 7 1 0 -2.349667 -2.015003 -0.063828 8 1 0 -2.506790 -0.870603 1.269137 9 6 0 -1.511106 1.343541 -0.036948 10 1 0 -2.512986 1.655916 -0.334568 11 1 0 -1.405074 1.517113 1.034846 12 1 0 -0.807141 1.997690 -0.550791 13 1 0 -1.284009 -0.240853 -1.455808 14 1 0 0.069707 -1.751459 -0.098418 15 1 0 0.021021 -0.636873 1.263329 16 8 0 1.510564 1.244149 0.339447 17 1 0 1.023708 1.932205 -0.130825 18 1 0 1.223857 0.134809 -1.399561 19 1 0 2.457618 -1.825253 -0.503245 20 1 0 3.420444 -0.346116 -0.339046 21 1 0 2.590641 -1.018284 1.066866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4296290 1.5297186 1.2240128 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 334.6804160029 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= 9.79D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000309 0.000746 0.002226 Ang= -0.27 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) = -310.311384598 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0006 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 0.77627720D+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 = 0.4583993865D-01 E2= -0.1404321615D+00 alpha-beta T2 = 0.2766532476D+00 E2= -0.8996198898D+00 beta-beta T2 = 0.4583993865D-01 E2= -0.1404321615D+00 ANorm= 0.1169757721D+01 E2 = -0.1180484213D+01 EUMP2 = -0.31149186881069D+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=2.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.04D-04 Max=5.44D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.86D-04 Max=1.67D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.86D-05 Max=5.17D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.85D-05 Max=1.77D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.53D-06 Max=4.22D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=1.30D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.58D-07 Max=3.04D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.08D-07 Max=9.46D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.68D-08 Max=2.84D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.61D-09 Max=8.13D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.32D-09 Max=2.03D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.49D-10 Max=6.24D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.27D-10 Max=1.11D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.86D-11 Max=3.93D-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. 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 -0.000093993 0.000392027 0.001063263 2 6 0.000960842 -0.001229235 0.000864041 3 6 -0.000317547 0.001765658 0.000371953 4 6 -0.000209590 -0.000211071 -0.000561907 5 6 -0.001467742 0.000240613 0.000188791 6 1 0.000246743 -0.000594980 0.001715361 7 1 0.000595719 -0.001205152 -0.001091533 8 1 0.000649750 0.001570369 -0.000251389 9 6 0.001378452 -0.000041152 0.000427226 10 1 0.000163736 -0.000240636 0.001709753 11 1 0.000524116 0.001741728 -0.000302647 12 1 -0.000971001 -0.001479453 0.001331547 13 1 -0.000363273 -0.001622340 0.000605251 14 1 0.000643382 -0.000982139 -0.000921808 15 1 0.001204043 0.001413813 -0.000476061 16 8 -0.003422685 0.000591463 -0.000421774 17 1 0.002500277 0.000487446 -0.002646895 18 1 -0.002033826 -0.000512281 0.000312227 19 1 0.000818748 -0.001623795 -0.000649883 20 1 -0.001805116 0.000094301 -0.000623328 21 1 0.000998965 0.001444814 -0.000642190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422685 RMS 0.001150140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005541657 RMS 0.001360951 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.59D-04 DEPred=-8.15D-04 R= 4.40D-01 Trust test= 4.40D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00230 0.00262 0.00266 0.00354 Eigenvalues --- 0.01329 0.03323 0.03444 0.04345 0.04628 Eigenvalues --- 0.04779 0.04926 0.05142 0.05355 0.05498 Eigenvalues --- 0.05507 0.05523 0.05574 0.05670 0.07501 Eigenvalues --- 0.08887 0.12632 0.15541 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16124 0.16423 0.17097 0.18419 Eigenvalues --- 0.19417 0.25818 0.28387 0.28490 0.28738 Eigenvalues --- 0.29023 0.31108 0.31769 0.31839 0.32034 Eigenvalues --- 0.32067 0.32119 0.32136 0.32142 0.32154 Eigenvalues --- 0.32158 0.32166 0.32186 0.33172 0.37070 Eigenvalues --- 0.42847 0.59855 RFO step: Lambda=-1.09592675D-03 EMin= 1.76404527D-03 Quartic linear search produced a step of -0.34081. Iteration 1 RMS(Cart)= 0.11475669 RMS(Int)= 0.00431795 Iteration 2 RMS(Cart)= 0.00647601 RMS(Int)= 0.00003232 Iteration 3 RMS(Cart)= 0.00001285 RMS(Int)= 0.00003092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86329 0.00085 -0.00054 0.00298 0.00244 2.86573 R2 2.05776 0.00193 0.00236 -0.00369 -0.00134 2.05643 R3 2.05572 0.00191 0.00251 -0.00420 -0.00169 2.05404 R4 2.05998 0.00187 0.00182 -0.00222 -0.00040 2.05958 R5 2.87896 0.00290 0.00296 -0.00288 0.00008 2.87904 R6 2.71408 0.00052 -0.00299 0.00978 0.00679 2.72087 R7 2.07298 0.00156 0.00194 -0.00305 -0.00111 2.07187 R8 2.88728 0.00411 0.00382 -0.00279 0.00104 2.88832 R9 2.06803 0.00148 0.00254 -0.00498 -0.00244 2.06559 R10 2.06943 0.00186 0.00107 0.00002 0.00109 2.07052 R11 2.88738 0.00015 -0.00049 0.00156 0.00107 2.88845 R12 2.88577 0.00139 0.00117 -0.00072 0.00046 2.88623 R13 2.07075 0.00170 0.00180 -0.00240 -0.00060 2.07015 R14 2.06039 0.00183 0.00219 -0.00338 -0.00119 2.05920 R15 2.06040 0.00171 0.00222 -0.00368 -0.00146 2.05894 R16 2.06350 0.00171 0.00170 -0.00214 -0.00044 2.06306 R17 2.06138 0.00172 0.00219 -0.00356 -0.00137 2.06001 R18 2.06155 0.00184 0.00156 -0.00149 0.00007 2.06161 R19 2.05929 0.00089 0.00063 -0.00054 0.00009 2.05938 R20 1.82396 -0.00347 -0.00318 0.00617 0.00299 1.82695 A1 1.93533 -0.00003 0.00014 -0.00066 -0.00052 1.93481 A2 1.92499 -0.00002 0.00119 -0.00361 -0.00242 1.92257 A3 1.91256 -0.00001 0.00204 -0.00624 -0.00420 1.90836 A4 1.90302 0.00002 -0.00274 0.00834 0.00560 1.90862 A5 1.89670 0.00001 -0.00065 0.00189 0.00124 1.89794 A6 1.89044 0.00004 -0.00005 0.00044 0.00038 1.89083 A7 1.94489 -0.00072 -0.00521 0.01132 0.00606 1.95095 A8 1.84858 -0.00179 0.00057 -0.01203 -0.01149 1.83709 A9 1.90644 0.00019 -0.00521 0.01320 0.00793 1.91438 A10 1.94882 0.00188 0.00628 -0.01221 -0.00591 1.94291 A11 1.89700 0.00042 -0.00034 0.00791 0.00761 1.90461 A12 1.91755 -0.00004 0.00362 -0.00832 -0.00463 1.91292 A13 2.03599 0.00554 0.00666 -0.00272 0.00401 2.04000 A14 1.88935 -0.00180 -0.00493 0.00297 -0.00201 1.88734 A15 1.86996 -0.00152 0.00392 -0.00749 -0.00345 1.86652 A16 1.88401 -0.00249 -0.00701 0.00554 -0.00150 1.88251 A17 1.90982 -0.00069 0.00285 -0.00061 0.00239 1.91221 A18 1.86812 0.00067 -0.00246 0.00279 0.00030 1.86843 A19 1.91033 -0.00176 -0.00286 0.00243 -0.00048 1.90985 A20 1.98108 0.00397 0.00759 -0.00453 0.00309 1.98417 A21 1.87702 -0.00043 0.00222 -0.00474 -0.00246 1.87457 A22 1.91681 -0.00177 -0.00457 0.00668 0.00209 1.91890 A23 1.88848 0.00072 -0.00339 0.00402 0.00063 1.88911 A24 1.88750 -0.00078 0.00060 -0.00380 -0.00310 1.88440 A25 1.94137 0.00011 0.00002 0.00043 0.00045 1.94182 A26 1.94511 -0.00036 0.00007 -0.00177 -0.00170 1.94341 A27 1.92319 -0.00009 0.00152 -0.00482 -0.00330 1.91990 A28 1.88756 0.00009 -0.00200 0.00612 0.00413 1.89169 A29 1.88198 0.00007 0.00011 0.00037 0.00048 1.88246 A30 1.88238 0.00020 0.00021 -0.00011 0.00010 1.88248 A31 1.92455 0.00003 0.00008 -0.00226 -0.00219 1.92236 A32 1.93004 0.00040 0.00145 -0.00070 0.00077 1.93080 A33 1.96979 -0.00022 0.00192 -0.00648 -0.00455 1.96523 A34 1.88784 -0.00013 -0.00101 0.00290 0.00189 1.88973 A35 1.86792 -0.00063 -0.00392 0.00526 0.00133 1.86925 A36 1.88070 0.00053 0.00119 0.00189 0.00310 1.88380 A37 1.90495 -0.00054 0.00235 -0.00866 -0.00631 1.89864 D1 1.05760 -0.00020 -0.00546 0.01735 0.01188 1.06948 D2 -3.10295 0.00054 -0.00047 0.00133 0.00086 -3.10209 D3 -1.03860 -0.00039 0.00143 -0.00831 -0.00689 -1.04548 D4 -3.11577 -0.00021 -0.00803 0.02499 0.01696 -3.09881 D5 -0.99313 0.00053 -0.00303 0.00897 0.00594 -0.98719 D6 1.07122 -0.00040 -0.00113 -0.00067 -0.00181 1.06942 D7 -1.03617 -0.00018 -0.00607 0.01944 0.01337 -1.02280 D8 1.08648 0.00056 -0.00108 0.00342 0.00234 1.08882 D9 -3.13236 -0.00037 0.00082 -0.00622 -0.00540 -3.13776 D10 -2.89000 0.00115 0.01766 0.09841 0.11603 -2.77397 D11 -0.76232 0.00031 0.00908 0.10617 0.11524 -0.64707 D12 1.24693 -0.00057 0.00575 0.10708 0.11286 1.35979 D13 1.32983 0.00264 0.01632 0.11414 0.13041 1.46023 D14 -2.82567 0.00181 0.00774 0.12191 0.12962 -2.69605 D15 -0.81643 0.00092 0.00440 0.12281 0.12724 -0.68919 D16 -0.78825 0.00121 0.00787 0.12702 0.13489 -0.65336 D17 1.33944 0.00037 -0.00071 0.13479 0.13410 1.47354 D18 -2.93450 -0.00051 -0.00404 0.13570 0.13172 -2.80278 D19 2.67484 0.00072 -0.02113 0.08923 0.06809 2.74292 D20 -1.48823 -0.00022 -0.02350 0.08830 0.06484 -1.42339 D21 0.61788 0.00152 -0.01715 0.08464 0.06745 0.68533 D22 3.10508 -0.00044 -0.03652 0.11843 0.08193 -3.09618 D23 -1.02987 -0.00125 -0.03930 0.12573 0.08648 -0.94340 D24 1.05728 -0.00010 -0.03219 0.11500 0.08281 1.14009 D25 0.97460 0.00006 -0.02901 0.11201 0.08299 1.05759 D26 3.12283 -0.00076 -0.03179 0.11931 0.08754 -3.07282 D27 -1.07320 0.00039 -0.02468 0.10858 0.08387 -0.98933 D28 -1.05262 0.00100 -0.02376 0.10596 0.08219 -0.97044 D29 1.09561 0.00018 -0.02654 0.11327 0.08673 1.18234 D30 -3.10042 0.00133 -0.01943 0.10253 0.08307 -3.01736 D31 -3.09261 0.00131 0.00071 0.01172 0.01244 -3.08017 D32 -0.98469 0.00125 -0.00177 0.01861 0.01684 -0.96785 D33 1.10440 0.00121 -0.00044 0.01414 0.01370 1.11810 D34 1.00471 -0.00128 -0.00378 0.01119 0.00741 1.01212 D35 3.11263 -0.00134 -0.00626 0.01807 0.01181 3.12444 D36 -1.08146 -0.00139 -0.00493 0.01360 0.00867 -1.07279 D37 -1.05202 0.00023 -0.00007 0.00966 0.00959 -1.04243 D38 1.05590 0.00018 -0.00255 0.01655 0.01400 1.06990 D39 -3.13820 0.00013 -0.00122 0.01207 0.01085 -3.12734 D40 -3.02198 0.00078 0.00783 0.03666 0.04447 -2.97751 D41 -0.93486 0.00089 0.00755 0.03837 0.04591 -0.88896 D42 1.17328 0.00171 0.01149 0.03584 0.04730 1.22058 D43 -0.87731 -0.00002 0.00599 0.04162 0.04763 -0.82968 D44 1.20980 0.00008 0.00571 0.04334 0.04907 1.25887 D45 -2.96524 0.00090 0.00965 0.04080 0.05046 -2.91478 D46 1.18004 -0.00060 -0.00025 0.04800 0.04776 1.22779 D47 -3.01604 -0.00050 -0.00053 0.04971 0.04920 -2.96684 D48 -0.90789 0.00032 0.00341 0.04718 0.05059 -0.85730 Item Value Threshold Converged? Maximum Force 0.005542 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.497344 0.001800 NO RMS Displacement 0.115120 0.001200 NO Predicted change in Energy=-7.845736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025125 -0.071650 0.050233 2 6 0 0.024256 0.073288 1.558960 3 6 0 1.445923 -0.050327 2.092530 4 6 0 1.600832 -0.418032 3.567962 5 6 0 3.084472 -0.432212 3.935290 6 1 0 3.233144 -0.751455 4.966494 7 1 0 3.647926 -1.099844 3.284220 8 1 0 3.504524 0.570086 3.831271 9 6 0 0.838652 0.507413 4.514195 10 1 0 1.118069 0.300668 5.547403 11 1 0 1.070142 1.551715 4.299642 12 1 0 -0.241512 0.381689 4.443070 13 1 0 1.206182 -1.431875 3.696178 14 1 0 1.966386 -0.808475 1.501671 15 1 0 1.944074 0.906077 1.898548 16 8 0 -0.526305 1.375213 1.832758 17 1 0 -0.853511 1.389829 2.742363 18 1 0 -0.602417 -0.696442 2.024643 19 1 0 0.337329 -1.050648 -0.257009 20 1 0 -1.043125 0.063663 -0.305892 21 1 0 0.602476 0.693370 -0.406609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516477 0.000000 3 C 2.517025 1.523521 0.000000 4 C 3.890776 2.600592 1.528432 0.000000 5 C 4.989315 3.907352 2.495284 1.528502 0.000000 6 H 5.937009 4.752732 3.456213 2.175202 1.089680 7 H 5.000716 4.181358 2.714853 2.176229 1.089544 8 H 5.212149 4.185986 2.765135 2.160961 1.091725 9 C 4.583490 3.095985 2.558186 1.527326 2.502346 10 H 5.627113 4.141958 3.488099 2.160504 2.646274 11 H 4.678931 3.284960 2.753015 2.167231 2.850656 12 H 4.421465 2.912702 2.925596 2.190798 3.461567 13 H 4.081574 2.868827 2.130220 1.095475 2.141139 14 H 2.572100 2.133696 1.093062 2.134394 2.704476 15 H 2.872275 2.120038 1.095670 2.158246 2.690696 16 O 2.349891 1.439823 2.447311 3.278929 4.552487 17 H 3.173281 1.975905 2.789934 3.158129 4.500069 18 H 2.149867 1.096386 2.148900 2.704376 4.160954 19 H 1.088213 2.158469 2.783875 4.077628 5.050211 20 H 1.086949 2.148735 3.458436 4.714794 5.938903 21 H 1.089882 2.140631 2.740472 4.246075 5.126336 6 7 8 9 10 6 H 0.000000 7 H 1.767333 0.000000 8 H 1.763193 1.763093 0.000000 9 C 2.742793 3.462389 2.752669 0.000000 10 H 2.432686 3.672004 2.951756 1.090109 0.000000 11 H 3.229220 3.834947 2.666304 1.090957 1.767575 12 H 3.692048 4.320370 3.800338 1.089779 1.753447 13 H 2.487016 2.498413 3.050979 2.136602 2.537027 14 H 3.689570 2.467784 3.113413 3.475435 4.279929 15 H 3.717716 2.974378 2.506654 2.867491 3.789848 16 O 5.336336 5.065260 4.570543 3.131500 4.202048 17 H 5.121778 5.172526 4.566198 2.604124 3.597450 18 H 4.834154 4.451369 4.662077 3.118303 4.045261 19 H 5.979988 4.847967 5.419589 5.044132 6.010559 20 H 6.837320 6.020682 6.168767 5.193383 6.244037 21 H 6.154525 5.110050 5.137773 4.929977 5.989183 11 12 13 14 15 11 H 0.000000 12 H 1.763510 0.000000 13 H 3.047045 2.437761 0.000000 14 H 3.768606 3.865634 2.404662 0.000000 15 H 2.635499 3.395049 3.040063 1.760029 0.000000 16 O 2.943691 2.807477 3.788613 3.330408 2.515390 17 H 2.480275 2.069612 3.621342 3.784664 2.961844 18 H 3.609332 2.672341 2.570199 2.623890 3.011409 19 H 5.298337 4.947463 4.065456 2.409446 3.325181 20 H 5.281206 4.826630 4.828310 3.617328 3.806911 21 H 4.806690 4.932428 4.659827 2.785197 2.675608 16 17 18 19 20 16 O 0.000000 17 H 0.966778 0.000000 18 H 2.081914 2.220517 0.000000 19 H 3.316292 4.046018 2.492895 0.000000 20 H 2.561462 3.329644 2.490658 1.774748 0.000000 21 H 2.598811 3.538500 3.048661 1.770391 1.764845 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 2.510257 -0.859875 -0.112114 2 6 0 1.285219 0.015218 -0.294316 3 6 0 0.016715 -0.681899 0.181121 4 6 0 -1.308158 -0.160766 -0.374970 5 6 0 -2.464668 -0.932999 0.259428 6 1 0 -3.421993 -0.627510 -0.162007 7 1 0 -2.351921 -2.006823 0.113501 8 1 0 -2.495898 -0.742615 1.333970 9 6 0 -1.510589 1.339551 -0.172993 10 1 0 -2.530831 1.619442 -0.435869 11 1 0 -1.338275 1.613798 0.868777 12 1 0 -0.844077 1.939209 -0.792502 13 1 0 -1.312595 -0.360379 -1.452096 14 1 0 0.094287 -1.741600 -0.075394 15 1 0 0.006852 -0.615926 1.274759 16 8 0 1.549940 1.202725 0.475647 17 1 0 1.008720 1.925207 0.129583 18 1 0 1.174553 0.280004 -1.352477 19 1 0 2.422661 -1.775109 -0.694249 20 1 0 3.403675 -0.322037 -0.418699 21 1 0 2.612663 -1.122841 0.940599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4186433 1.5106847 1.2274306 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 334.2748145908 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= 1.06D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001183 -0.002064 0.001843 Ang= 0.34 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) = -310.312005006 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0006 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 0.71726680D+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 = 0.4585023335D-01 E2= -0.1404191624D+00 alpha-beta T2 = 0.2767557858D+00 E2= -0.8996778735D+00 beta-beta T2 = 0.4585023335D-01 E2= -0.1404191624D+00 ANorm= 0.1169810349D+01 E2 = -0.1180516198D+01 EUMP2 = -0.31149252120451D+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=2.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.04D-04 Max=5.67D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.87D-04 Max=1.69D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.99D-05 Max=5.67D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.89D-05 Max=2.07D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.56D-06 Max=3.45D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=1.01D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.53D-07 Max=2.79D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-07 Max=1.16D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.64D-08 Max=2.78D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.65D-09 Max=7.54D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.33D-09 Max=1.96D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.57D-10 Max=5.93D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.35D-10 Max=1.29D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=4.00D-11 Max=4.18D-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. 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 0.000611693 0.000473780 0.002841074 2 6 -0.000140972 0.002263312 0.000181266 3 6 0.000464865 0.001134674 -0.000273062 4 6 0.000184669 -0.000260473 -0.000388031 5 6 -0.002461878 0.000718037 -0.000413738 6 1 0.000408673 -0.001014734 0.001898291 7 1 0.001103938 -0.001487730 -0.001224656 8 1 0.000780555 0.001703251 -0.000147615 9 6 0.001490196 0.000602349 -0.001429912 10 1 -0.000340391 0.000078641 0.002105425 11 1 0.001418646 0.002044980 0.000424667 12 1 -0.002629974 -0.001405243 -0.000412708 13 1 -0.000336933 -0.001623133 0.000758806 14 1 0.001848637 -0.001375866 -0.000834364 15 1 0.000773310 0.000789726 -0.000545551 16 8 -0.003427177 -0.000866280 0.002956587 17 1 0.002598363 0.000175487 -0.002517777 18 1 -0.001933681 -0.001051191 -0.000204662 19 1 0.000551761 -0.002127682 -0.000836234 20 1 -0.002232905 -0.000047657 -0.000986909 21 1 0.001268606 0.001275753 -0.000950897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427177 RMS 0.001414418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003245645 RMS 0.001000675 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.52D-04 DEPred=-7.85D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 8.4853D-01 1.4810D+00 Trust test= 8.32D-01 RLast= 4.94D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00237 0.00264 0.00268 0.00443 Eigenvalues --- 0.01270 0.03267 0.03421 0.04410 0.04619 Eigenvalues --- 0.04731 0.04926 0.05207 0.05349 0.05426 Eigenvalues --- 0.05516 0.05543 0.05558 0.05712 0.07390 Eigenvalues --- 0.08939 0.12645 0.15582 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16063 0.16422 0.17154 0.18332 Eigenvalues --- 0.19297 0.27551 0.27707 0.28488 0.28677 Eigenvalues --- 0.28989 0.29218 0.31765 0.31790 0.31931 Eigenvalues --- 0.32065 0.32118 0.32129 0.32139 0.32145 Eigenvalues --- 0.32158 0.32164 0.32187 0.32267 0.38347 Eigenvalues --- 0.42623 0.58549 RFO step: Lambda=-5.80100120D-04 EMin= 2.16881074D-03 Quartic linear search produced a step of -0.10494. Iteration 1 RMS(Cart)= 0.02684650 RMS(Int)= 0.00048991 Iteration 2 RMS(Cart)= 0.00063013 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86573 -0.00003 -0.00026 0.00033 0.00007 2.86580 R2 2.05643 0.00233 0.00014 0.00739 0.00753 2.06395 R3 2.05404 0.00241 0.00018 0.00756 0.00774 2.06177 R4 2.05958 0.00202 0.00004 0.00654 0.00658 2.06616 R5 2.87904 0.00236 -0.00001 0.00931 0.00930 2.88834 R6 2.72087 -0.00022 -0.00071 0.00024 -0.00048 2.72040 R7 2.07187 0.00176 0.00012 0.00567 0.00579 2.07766 R8 2.88832 0.00125 -0.00011 0.00686 0.00675 2.89507 R9 2.06559 0.00229 0.00026 0.00700 0.00725 2.07284 R10 2.07052 0.00114 -0.00011 0.00419 0.00408 2.07459 R11 2.88845 -0.00014 -0.00011 -0.00043 -0.00055 2.88790 R12 2.88623 0.00126 -0.00005 0.00479 0.00474 2.89097 R13 2.07015 0.00171 0.00006 0.00565 0.00571 2.07586 R14 2.05920 0.00215 0.00012 0.00683 0.00696 2.06615 R15 2.05894 0.00221 0.00015 0.00693 0.00708 2.06602 R16 2.06306 0.00188 0.00005 0.00605 0.00609 2.06915 R17 2.06001 0.00189 0.00014 0.00605 0.00620 2.06620 R18 2.06161 0.00218 -0.00001 0.00695 0.00694 2.06855 R19 2.05938 0.00280 -0.00001 0.00799 0.00798 2.06736 R20 1.82695 -0.00325 -0.00031 -0.00579 -0.00610 1.82085 A1 1.93481 0.00014 0.00005 0.00001 0.00006 1.93488 A2 1.92257 0.00028 0.00025 0.00135 0.00161 1.92417 A3 1.90836 0.00014 0.00044 0.00097 0.00141 1.90976 A4 1.90862 -0.00037 -0.00059 -0.00264 -0.00322 1.90540 A5 1.89794 -0.00015 -0.00013 -0.00079 -0.00092 1.89702 A6 1.89083 -0.00005 -0.00004 0.00110 0.00106 1.89189 A7 1.95095 -0.00039 -0.00064 -0.00132 -0.00195 1.94900 A8 1.83709 0.00069 0.00121 0.00080 0.00200 1.83909 A9 1.91438 -0.00043 -0.00083 -0.00686 -0.00768 1.90670 A10 1.94291 0.00007 0.00062 0.00544 0.00606 1.94897 A11 1.90461 0.00056 -0.00080 0.00580 0.00500 1.90961 A12 1.91292 -0.00054 0.00049 -0.00440 -0.00394 1.90898 A13 2.04000 -0.00297 -0.00042 -0.00567 -0.00609 2.03390 A14 1.88734 0.00137 0.00021 0.00358 0.00377 1.89110 A15 1.86652 0.00097 0.00036 0.00503 0.00539 1.87191 A16 1.88251 0.00051 0.00016 -0.00486 -0.00470 1.87780 A17 1.91221 0.00093 -0.00025 0.00579 0.00555 1.91776 A18 1.86843 -0.00067 -0.00003 -0.00387 -0.00390 1.86452 A19 1.90985 0.00063 0.00005 0.00132 0.00137 1.91122 A20 1.98417 -0.00093 -0.00032 0.00163 0.00131 1.98548 A21 1.87457 0.00021 0.00026 0.00236 0.00261 1.87718 A22 1.91890 0.00026 -0.00022 -0.00105 -0.00127 1.91763 A23 1.88911 -0.00042 -0.00007 -0.00445 -0.00451 1.88460 A24 1.88440 0.00024 0.00033 -0.00010 0.00021 1.88461 A25 1.94182 0.00009 -0.00005 0.00051 0.00046 1.94228 A26 1.94341 -0.00012 0.00018 -0.00195 -0.00177 1.94163 A27 1.91990 0.00017 0.00035 0.00141 0.00175 1.92165 A28 1.89169 -0.00019 -0.00043 -0.00220 -0.00264 1.88905 A29 1.88246 0.00003 -0.00005 0.00166 0.00161 1.88407 A30 1.88248 0.00002 -0.00001 0.00065 0.00064 1.88312 A31 1.92236 0.00136 0.00023 0.00513 0.00536 1.92772 A32 1.93080 0.00021 -0.00008 0.00383 0.00375 1.93456 A33 1.96523 -0.00153 0.00048 -0.00874 -0.00826 1.95697 A34 1.88973 -0.00080 -0.00020 -0.00435 -0.00456 1.88517 A35 1.86925 -0.00026 -0.00014 -0.00616 -0.00630 1.86295 A36 1.88380 0.00101 -0.00033 0.01012 0.00981 1.89360 A37 1.89864 -0.00052 0.00066 -0.00353 -0.00286 1.89578 D1 1.06948 0.00002 -0.00125 0.00277 0.00153 1.07100 D2 -3.10209 0.00033 -0.00009 0.00914 0.00905 -3.09304 D3 -1.04548 -0.00013 0.00072 0.00100 0.00173 -1.04376 D4 -3.09881 -0.00017 -0.00178 0.00036 -0.00142 -3.10022 D5 -0.98719 0.00014 -0.00062 0.00673 0.00610 -0.98108 D6 1.06942 -0.00033 0.00019 -0.00140 -0.00122 1.06820 D7 -1.02280 0.00003 -0.00140 0.00312 0.00173 -1.02107 D8 1.08882 0.00034 -0.00025 0.00949 0.00925 1.09806 D9 -3.13776 -0.00013 0.00057 0.00136 0.00193 -3.13584 D10 -2.77397 0.00033 -0.01218 0.04010 0.02793 -2.74604 D11 -0.64707 0.00001 -0.01209 0.03257 0.02047 -0.62660 D12 1.35979 0.00039 -0.01184 0.03236 0.02053 1.38032 D13 1.46023 -0.00034 -0.01368 0.03640 0.02272 1.48296 D14 -2.69605 -0.00066 -0.01360 0.02887 0.01526 -2.68079 D15 -0.68919 -0.00028 -0.01335 0.02866 0.01532 -0.67387 D16 -0.65336 -0.00009 -0.01415 0.03456 0.02039 -0.63297 D17 1.47354 -0.00041 -0.01407 0.02702 0.01293 1.48647 D18 -2.80278 -0.00003 -0.01382 0.02682 0.01299 -2.78979 D19 2.74292 0.00078 -0.00714 0.06067 0.05353 2.79645 D20 -1.42339 0.00078 -0.00680 0.06260 0.05581 -1.36758 D21 0.68533 0.00118 -0.00708 0.07046 0.06337 0.74871 D22 -3.09618 -0.00011 -0.00860 -0.02544 -0.03403 -3.13021 D23 -0.94340 0.00005 -0.00907 -0.02464 -0.03371 -0.97711 D24 1.14009 -0.00007 -0.00869 -0.02218 -0.03086 1.10923 D25 1.05759 -0.00025 -0.00871 -0.02233 -0.03105 1.02654 D26 -3.07282 -0.00009 -0.00919 -0.02154 -0.03073 -3.10355 D27 -0.98933 -0.00021 -0.00880 -0.01907 -0.02789 -1.01721 D28 -0.97044 -0.00023 -0.00862 -0.01813 -0.02676 -0.99719 D29 1.18234 -0.00007 -0.00910 -0.01734 -0.02644 1.15590 D30 -3.01736 -0.00019 -0.00872 -0.01487 -0.02359 -3.04095 D31 -3.08017 -0.00010 -0.00130 0.02393 0.02262 -3.05755 D32 -0.96785 -0.00036 -0.00177 0.02013 0.01836 -0.94949 D33 1.11810 -0.00030 -0.00144 0.02061 0.01917 1.13727 D34 1.01212 0.00046 -0.00078 0.02166 0.02088 1.03300 D35 3.12444 0.00020 -0.00124 0.01786 0.01662 3.14106 D36 -1.07279 0.00026 -0.00091 0.01834 0.01743 -1.05536 D37 -1.04243 0.00027 -0.00101 0.02496 0.02395 -1.01847 D38 1.06990 0.00001 -0.00147 0.02116 0.01969 1.08959 D39 -3.12734 0.00007 -0.00114 0.02165 0.02050 -3.10684 D40 -2.97751 -0.00053 -0.00467 -0.03153 -0.03619 -3.01370 D41 -0.88896 -0.00051 -0.00482 -0.03120 -0.03601 -0.92497 D42 1.22058 -0.00012 -0.00496 -0.02150 -0.02647 1.19411 D43 -0.82968 -0.00017 -0.00500 -0.02942 -0.03442 -0.86410 D44 1.25887 -0.00016 -0.00515 -0.02909 -0.03424 1.22463 D45 -2.91478 0.00024 -0.00530 -0.01940 -0.02470 -2.93948 D46 1.22779 -0.00039 -0.00501 -0.03541 -0.04043 1.18737 D47 -2.96684 -0.00037 -0.00516 -0.03508 -0.04024 -3.00708 D48 -0.85730 0.00002 -0.00531 -0.02539 -0.03070 -0.88801 Item Value Threshold Converged? Maximum Force 0.003246 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.091886 0.001800 NO RMS Displacement 0.026916 0.001200 NO Predicted change in Energy=-3.105497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027094 -0.089938 0.048487 2 6 0 0.018411 0.075326 1.555285 3 6 0 1.446561 -0.022725 2.090929 4 6 0 1.599389 -0.407703 3.565877 5 6 0 3.082417 -0.442618 3.933090 6 1 0 3.229532 -0.796697 4.957016 7 1 0 3.641761 -1.098507 3.260612 8 1 0 3.512389 0.561593 3.858261 9 6 0 0.847719 0.516893 4.525309 10 1 0 1.096116 0.274920 5.562249 11 1 0 1.116143 1.563231 4.348266 12 1 0 -0.237393 0.415976 4.429458 13 1 0 1.196103 -1.422292 3.686983 14 1 0 1.988168 -0.768244 1.495907 15 1 0 1.930992 0.944837 1.905525 16 8 0 -0.559083 1.368157 1.815001 17 1 0 -0.840590 1.399971 2.735963 18 1 0 -0.601849 -0.702076 2.024022 19 1 0 0.348932 -1.071992 -0.246586 20 1 0 -1.049898 0.025614 -0.313309 21 1 0 0.593663 0.678325 -0.420424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516516 0.000000 3 C 2.519473 1.528444 0.000000 4 C 3.888246 2.602939 1.532004 0.000000 5 C 4.988344 3.912845 2.499178 1.528213 0.000000 6 H 5.932856 4.758518 3.463014 2.178061 1.093362 7 H 4.979504 4.173091 2.710050 2.177540 1.093290 8 H 5.240878 4.212841 2.780743 2.164391 1.094949 9 C 4.601682 3.115089 2.564373 1.529835 2.503050 10 H 5.638820 4.154160 3.501637 2.169045 2.667286 11 H 4.746372 3.349569 2.778489 2.174911 2.839372 12 H 4.415096 2.905572 2.914940 2.190430 3.464780 13 H 4.063253 2.859012 2.137499 1.098498 2.139746 14 H 2.572238 2.143613 1.096899 2.136800 2.691332 15 H 2.890233 2.129949 1.097828 2.167048 2.713269 16 O 2.351515 1.439571 2.456278 3.298219 4.585382 17 H 3.178699 1.971438 2.769692 3.148006 4.496469 18 H 2.146578 1.099450 2.159162 2.703594 4.157604 19 H 1.092197 2.161555 2.787423 4.066915 5.033660 20 H 1.091044 2.152998 3.466267 4.717476 5.943667 21 H 1.093364 2.144283 2.743320 4.252240 5.138433 6 7 8 9 10 6 H 0.000000 7 H 1.771668 0.000000 8 H 1.769808 1.769139 0.000000 9 C 2.754074 3.466359 2.747256 0.000000 10 H 2.462952 3.696504 2.970544 1.093387 0.000000 11 H 3.225872 3.827086 2.642987 1.094632 1.770283 12 H 3.710588 4.325239 3.795831 1.094002 1.755380 13 H 2.477738 2.503572 3.054556 2.141168 2.531235 14 H 3.677100 2.440825 3.110053 3.482740 4.291746 15 H 3.745764 2.989691 2.541824 2.867035 3.810176 16 O 5.377031 5.081469 4.626266 3.170097 4.239896 17 H 5.130723 5.158403 4.572839 2.613805 3.606170 18 H 4.826063 4.437853 4.678487 3.137446 4.044336 19 H 5.954084 4.810807 5.433767 5.054140 6.009577 20 H 6.838570 6.004018 6.205138 5.220588 6.260169 21 H 6.167686 5.098830 5.180708 4.954885 6.017273 11 12 13 14 15 11 H 0.000000 12 H 1.776188 0.000000 13 H 3.058927 2.446509 0.000000 14 H 3.785783 3.867973 2.419908 0.000000 15 H 2.648277 3.369247 3.052369 1.762301 0.000000 16 O 3.043331 2.800985 3.790989 3.339839 2.527424 17 H 2.540665 2.049394 3.608008 3.773694 2.928898 18 H 3.672222 2.677496 2.552798 2.644139 3.023516 19 H 5.352165 4.941984 4.038981 2.411564 3.346953 20 H 5.365285 4.827669 4.810747 3.623993 3.828042 21 H 4.878160 4.927559 4.652560 2.776605 2.696204 16 17 18 19 20 16 O 0.000000 17 H 0.963551 0.000000 18 H 2.081198 2.232142 0.000000 19 H 3.320988 4.052303 2.489274 0.000000 20 H 2.563791 3.351228 2.488654 1.779302 0.000000 21 H 2.608029 3.541276 3.051241 1.775872 1.771665 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 2.506769 -0.870583 -0.119759 2 6 0 1.288350 0.016039 -0.290581 3 6 0 0.016562 -0.670533 0.206727 4 6 0 -1.307557 -0.158354 -0.368963 5 6 0 -2.467683 -0.940541 0.245632 6 1 0 -3.421595 -0.656989 -0.207236 7 1 0 -2.333207 -2.017514 0.113995 8 1 0 -2.530764 -0.738181 1.319869 9 6 0 -1.527704 1.342150 -0.167918 10 1 0 -2.536760 1.625348 -0.479527 11 1 0 -1.409526 1.615428 0.885444 12 1 0 -0.833841 1.943722 -0.762480 13 1 0 -1.298503 -0.358020 -1.449124 14 1 0 0.087731 -1.740024 -0.026319 15 1 0 0.006290 -0.583684 1.301066 16 8 0 1.576591 1.209639 0.460818 17 1 0 1.002611 1.916996 0.146776 18 1 0 1.173235 0.272951 -1.353377 19 1 0 2.402861 -1.790312 -0.699582 20 1 0 3.405722 -0.343217 -0.442478 21 1 0 2.620589 -1.132681 0.935605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999753 1.5015982 1.2189427 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 333.4995721835 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= 1.10D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001165 0.000016 0.000233 Ang= 0.14 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) = -310.312163463 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0009 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 0.77731381D+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 = 0.4590986036D-01 E2= -0.1403509458D+00 alpha-beta T2 = 0.2774813420D+00 E2= -0.9000057345D+00 beta-beta T2 = 0.4590986036D-01 E2= -0.1403509458D+00 ANorm= 0.1170171382D+01 E2 = -0.1180707626D+01 EUMP2 = -0.31149287108875D+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=2.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.10D-04 Max=5.85D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.88D-04 Max=1.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.00D-05 Max=5.71D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.90D-05 Max=2.10D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.54D-06 Max=3.67D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=9.78D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.52D-07 Max=2.67D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-07 Max=1.12D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.61D-08 Max=2.66D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.60D-09 Max=8.86D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.34D-09 Max=1.98D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.54D-10 Max=5.81D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.34D-10 Max=1.30D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.95D-11 Max=4.19D-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. 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 0.000319595 0.000532775 0.000162244 2 6 0.000138612 0.000705903 0.000292643 3 6 -0.000117928 -0.000290325 0.000180413 4 6 0.000244101 -0.000081799 -0.000063295 5 6 -0.000027178 0.000281338 0.000002100 6 1 0.000047741 0.000073378 -0.000266319 7 1 -0.000009159 0.000074525 0.000275204 8 1 0.000072747 -0.000319241 0.000024946 9 6 -0.000256436 0.000069802 -0.000943371 10 1 -0.000183024 0.000110114 -0.000112029 11 1 0.000145789 -0.000347285 0.000093692 12 1 -0.000042343 -0.000030754 -0.000121620 13 1 -0.000153784 0.000373070 -0.000000792 14 1 0.000027597 0.000230990 0.000244970 15 1 -0.000245298 -0.000291160 0.000108176 16 8 -0.001298300 -0.001409759 -0.000242147 17 1 0.001439826 0.000435758 0.000633348 18 1 -0.000023659 0.000052526 -0.000258370 19 1 -0.000221068 0.000268668 0.000111016 20 1 0.000294612 -0.000140910 -0.000026273 21 1 -0.000152445 -0.000297614 -0.000094539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439826 RMS 0.000398649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161340 RMS 0.000444376 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 Update second derivatives using D2CorX and points 3 4 5 DE= -3.50D-04 DEPred=-3.11D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.4270D+00 5.7683D-01 Trust test= 1.13D+00 RLast= 1.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00235 0.00265 0.00294 0.00384 Eigenvalues --- 0.00893 0.03351 0.03435 0.04405 0.04635 Eigenvalues --- 0.04814 0.04933 0.05183 0.05352 0.05475 Eigenvalues --- 0.05514 0.05529 0.05621 0.05691 0.07671 Eigenvalues --- 0.08882 0.12590 0.15540 0.15872 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16040 0.16193 0.16455 0.17179 0.18558 Eigenvalues --- 0.19641 0.27266 0.28475 0.28512 0.28871 Eigenvalues --- 0.29133 0.31583 0.31768 0.31882 0.32043 Eigenvalues --- 0.32100 0.32122 0.32136 0.32142 0.32157 Eigenvalues --- 0.32164 0.32186 0.32194 0.34597 0.40238 Eigenvalues --- 0.45686 0.59884 RFO step: Lambda=-3.87322708D-04 EMin= 1.75165998D-03 Quartic linear search produced a step of 0.21124. Iteration 1 RMS(Cart)= 0.05772216 RMS(Int)= 0.00252290 Iteration 2 RMS(Cart)= 0.00262770 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86580 -0.00020 0.00002 -0.00145 -0.00144 2.86436 R2 2.06395 -0.00035 0.00159 0.00045 0.00204 2.06599 R3 2.06177 -0.00028 0.00163 0.00051 0.00215 2.06392 R4 2.06616 -0.00026 0.00139 0.00078 0.00217 2.06833 R5 2.88834 -0.00066 0.00197 0.00184 0.00381 2.89215 R6 2.72040 -0.00086 -0.00010 0.00276 0.00266 2.72305 R7 2.07766 -0.00013 0.00122 0.00074 0.00196 2.07962 R8 2.89507 -0.00114 0.00143 -0.00023 0.00120 2.89626 R9 2.07284 -0.00028 0.00153 0.00031 0.00185 2.07468 R10 2.07459 -0.00038 0.00086 0.00004 0.00090 2.07549 R11 2.88790 0.00009 -0.00012 -0.00059 -0.00071 2.88720 R12 2.89097 -0.00063 0.00100 -0.00030 0.00070 2.89167 R13 2.07586 -0.00029 0.00121 0.00024 0.00144 2.07730 R14 2.06615 -0.00027 0.00147 0.00060 0.00207 2.06822 R15 2.06602 -0.00022 0.00150 0.00067 0.00217 2.06819 R16 2.06915 -0.00027 0.00129 0.00060 0.00189 2.07104 R17 2.06620 -0.00017 0.00131 0.00052 0.00182 2.06803 R18 2.06855 -0.00031 0.00147 0.00104 0.00251 2.07107 R19 2.06736 0.00006 0.00169 0.00252 0.00420 2.07157 R20 1.82085 0.00020 -0.00129 -0.00005 -0.00134 1.81951 A1 1.93488 -0.00013 0.00001 -0.00212 -0.00211 1.93277 A2 1.92417 0.00015 0.00034 0.00006 0.00040 1.92458 A3 1.90976 0.00035 0.00030 0.00094 0.00124 1.91100 A4 1.90540 -0.00012 -0.00068 0.00009 -0.00059 1.90480 A5 1.89702 -0.00010 -0.00019 0.00001 -0.00018 1.89683 A6 1.89189 -0.00015 0.00022 0.00108 0.00130 1.89319 A7 1.94900 0.00044 -0.00041 0.00463 0.00421 1.95321 A8 1.83909 0.00034 0.00042 -0.00354 -0.00312 1.83597 A9 1.90670 -0.00004 -0.00162 0.00108 -0.00056 1.90614 A10 1.94897 -0.00056 0.00128 -0.00096 0.00033 1.94930 A11 1.90961 -0.00016 0.00106 0.00243 0.00348 1.91308 A12 1.90898 -0.00001 -0.00083 -0.00397 -0.00481 1.90417 A13 2.03390 -0.00216 -0.00129 -0.00931 -0.01060 2.02331 A14 1.89110 0.00087 0.00080 0.00853 0.00933 1.90043 A15 1.87191 0.00054 0.00114 -0.00219 -0.00107 1.87084 A16 1.87780 0.00072 -0.00099 0.00163 0.00067 1.87847 A17 1.91776 0.00046 0.00117 0.00212 0.00327 1.92104 A18 1.86452 -0.00031 -0.00082 -0.00001 -0.00084 1.86368 A19 1.91122 0.00070 0.00029 0.00462 0.00491 1.91613 A20 1.98548 -0.00139 0.00028 -0.00567 -0.00541 1.98007 A21 1.87718 0.00022 0.00055 0.00017 0.00070 1.87788 A22 1.91763 0.00059 -0.00027 0.00355 0.00329 1.92092 A23 1.88460 -0.00023 -0.00095 0.00164 0.00068 1.88528 A24 1.88461 0.00014 0.00004 -0.00419 -0.00415 1.88046 A25 1.94228 0.00003 0.00010 0.00034 0.00044 1.94272 A26 1.94163 0.00014 -0.00037 -0.00117 -0.00154 1.94009 A27 1.92165 0.00024 0.00037 0.00091 0.00128 1.92293 A28 1.88905 -0.00015 -0.00056 -0.00048 -0.00104 1.88801 A29 1.88407 -0.00012 0.00034 0.00059 0.00092 1.88499 A30 1.88312 -0.00016 0.00014 -0.00018 -0.00004 1.88308 A31 1.92772 0.00027 0.00113 0.00263 0.00375 1.93147 A32 1.93456 -0.00019 0.00079 0.00094 0.00173 1.93629 A33 1.95697 -0.00014 -0.00175 -0.00637 -0.00811 1.94886 A34 1.88517 -0.00006 -0.00096 -0.00179 -0.00276 1.88241 A35 1.86295 -0.00004 -0.00133 -0.00333 -0.00466 1.85828 A36 1.89360 0.00016 0.00207 0.00799 0.01008 1.90368 A37 1.89578 -0.00026 -0.00061 -0.00540 -0.00600 1.88977 D1 1.07100 0.00016 0.00032 0.01036 0.01068 1.08168 D2 -3.09304 -0.00006 0.00191 0.00957 0.01148 -3.08157 D3 -1.04376 0.00010 0.00036 0.00357 0.00394 -1.03982 D4 -3.10022 0.00002 -0.00030 0.00911 0.00882 -3.09141 D5 -0.98108 -0.00019 0.00129 0.00833 0.00961 -0.97147 D6 1.06820 -0.00004 -0.00026 0.00233 0.00208 1.07028 D7 -1.02107 0.00014 0.00036 0.01106 0.01143 -1.00964 D8 1.09806 -0.00007 0.00195 0.01028 0.01223 1.11029 D9 -3.13584 0.00008 0.00041 0.00428 0.00469 -3.13114 D10 -2.74604 -0.00027 0.00590 0.04568 0.05159 -2.69445 D11 -0.62660 -0.00014 0.00432 0.04809 0.05240 -0.57420 D12 1.38032 0.00020 0.00434 0.05120 0.05553 1.43585 D13 1.48296 -0.00062 0.00480 0.04772 0.05254 1.53549 D14 -2.68079 -0.00050 0.00322 0.05013 0.05335 -2.62744 D15 -0.67387 -0.00015 0.00324 0.05324 0.05647 -0.61740 D16 -0.63297 -0.00014 0.00431 0.05169 0.05602 -0.57695 D17 1.48647 -0.00001 0.00273 0.05410 0.05683 1.54330 D18 -2.78979 0.00033 0.00274 0.05721 0.05995 -2.72984 D19 2.79645 0.00083 0.01131 0.13061 0.14192 2.93837 D20 -1.36758 0.00126 0.01179 0.13345 0.14524 -1.22233 D21 0.74871 0.00069 0.01339 0.13319 0.14657 0.89528 D22 -3.13021 0.00026 -0.00719 0.03792 0.03075 -3.09946 D23 -0.97711 0.00057 -0.00712 0.04201 0.03490 -0.94221 D24 1.10923 0.00004 -0.00652 0.03341 0.02689 1.13612 D25 1.02654 0.00004 -0.00656 0.03183 0.02527 1.05180 D26 -3.10355 0.00035 -0.00649 0.03592 0.02942 -3.07414 D27 -1.01721 -0.00018 -0.00589 0.02731 0.02141 -0.99580 D28 -0.99719 -0.00023 -0.00565 0.02981 0.02416 -0.97303 D29 1.15590 0.00007 -0.00558 0.03390 0.02831 1.18421 D30 -3.04095 -0.00046 -0.00498 0.02529 0.02030 -3.02064 D31 -3.05755 -0.00045 0.00478 -0.00022 0.00457 -3.05298 D32 -0.94949 -0.00053 0.00388 -0.00139 0.00249 -0.94700 D33 1.13727 -0.00048 0.00405 -0.00177 0.00229 1.13956 D34 1.03300 0.00042 0.00441 0.00130 0.00570 1.03871 D35 3.14106 0.00034 0.00351 0.00012 0.00363 -3.13849 D36 -1.05536 0.00039 0.00368 -0.00026 0.00342 -1.05194 D37 -1.01847 0.00006 0.00506 0.00341 0.00847 -1.01001 D38 1.08959 -0.00002 0.00416 0.00223 0.00639 1.09598 D39 -3.10684 0.00003 0.00433 0.00186 0.00618 -3.10065 D40 -3.01370 -0.00033 -0.00765 -0.00213 -0.00976 -3.02346 D41 -0.92497 -0.00035 -0.00761 -0.00205 -0.00965 -0.93461 D42 1.19411 -0.00038 -0.00559 0.00445 -0.00114 1.19297 D43 -0.86410 0.00003 -0.00727 0.00254 -0.00474 -0.86884 D44 1.22463 0.00001 -0.00723 0.00261 -0.00462 1.22001 D45 -2.93948 -0.00002 -0.00522 0.00911 0.00389 -2.93559 D46 1.18737 0.00016 -0.00854 0.00405 -0.00450 1.18287 D47 -3.00708 0.00014 -0.00850 0.00412 -0.00438 -3.01146 D48 -0.88801 0.00011 -0.00649 0.01063 0.00413 -0.88388 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.315809 0.001800 NO RMS Displacement 0.058060 0.001200 NO Predicted change in Energy=-2.202137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051970 -0.117696 0.062658 2 6 0 0.022652 0.096712 1.561316 3 6 0 1.457644 -0.009497 2.082682 4 6 0 1.608150 -0.416581 3.552581 5 6 0 3.086236 -0.421015 3.939277 6 1 0 3.229719 -0.794383 4.958022 7 1 0 3.670428 -1.049488 3.259912 8 1 0 3.492696 0.595616 3.890749 9 6 0 0.816574 0.471902 4.514626 10 1 0 1.049008 0.219046 5.553686 11 1 0 1.062006 1.529231 4.363134 12 1 0 -0.264479 0.334490 4.395647 13 1 0 1.227093 -1.442694 3.653882 14 1 0 2.002462 -0.745062 1.476507 15 1 0 1.938654 0.962606 1.909714 16 8 0 -0.528595 1.409512 1.782903 17 1 0 -0.673472 1.520531 2.728287 18 1 0 -0.609808 -0.649298 2.065832 19 1 0 0.291316 -1.121259 -0.202425 20 1 0 -1.077988 0.013965 -0.287789 21 1 0 0.584063 0.615412 -0.443281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515756 0.000000 3 C 2.524111 1.530459 0.000000 4 C 3.876196 2.596616 1.532637 0.000000 5 C 4.996851 3.912581 2.503719 1.527839 0.000000 6 H 5.932283 4.755727 3.467547 2.178872 1.094455 7 H 4.994689 4.183930 2.713645 2.176974 1.094438 8 H 5.265715 4.209082 2.788675 2.165736 1.095949 9 C 4.574060 3.081091 2.560678 1.530205 2.505932 10 H 5.610431 4.124002 3.502440 2.172805 2.676994 11 H 4.737869 3.313993 2.779330 2.177488 2.842644 12 H 4.361700 2.858744 2.904108 2.186689 3.465019 13 H 4.035903 2.863439 2.139131 1.099261 2.140489 14 H 2.571625 2.153004 1.097876 2.138566 2.710130 15 H 2.922542 2.131248 1.098304 2.170346 2.711177 16 O 2.349209 1.440979 2.459390 3.321455 4.589966 17 H 3.189926 1.968164 2.701748 3.104458 4.401307 18 H 2.146274 1.100488 2.164252 2.680283 4.150018 19 H 1.093276 2.160189 2.796077 4.041126 5.045356 20 H 1.092182 2.153473 3.471183 4.706289 5.949627 21 H 1.094514 2.145376 2.744839 4.252138 5.151880 6 7 8 9 10 6 H 0.000000 7 H 1.772817 0.000000 8 H 1.772096 1.770850 0.000000 9 C 2.761041 3.468922 2.750665 0.000000 10 H 2.477369 3.707078 2.979728 1.094352 0.000000 11 H 3.232963 3.830242 2.646325 1.095961 1.770358 12 H 3.714841 4.323053 3.799930 1.096227 1.754887 13 H 2.476207 2.505936 3.056758 2.138945 2.530287 14 H 3.691820 2.460755 3.137958 3.481020 4.296739 15 H 3.747804 2.978355 2.544450 2.878441 3.823988 16 O 5.391054 5.085277 4.612616 3.186049 4.257329 17 H 5.056228 5.075144 4.423091 2.551640 3.555795 18 H 4.809135 4.461659 4.659471 3.047663 3.958638 19 H 5.947376 4.838526 5.472711 5.006459 5.958467 20 H 6.835810 6.022007 6.220101 5.182882 6.220048 21 H 6.177466 5.100116 5.219612 4.965431 6.028009 11 12 13 14 15 11 H 0.000000 12 H 1.785504 0.000000 13 H 3.059841 2.435854 0.000000 14 H 3.793347 3.850433 2.414301 0.000000 15 H 2.666242 3.380560 3.055145 1.762915 0.000000 16 O 3.033469 2.837580 3.836416 3.338012 2.510603 17 H 2.384257 2.086638 3.639996 3.722967 2.793661 18 H 3.580299 2.552475 2.554522 2.679633 3.019481 19 H 5.335109 4.854933 3.981219 2.426594 3.393721 20 H 5.339165 4.764358 4.792914 3.630157 3.850853 21 H 4.915802 4.920789 4.629906 2.747423 2.737160 16 17 18 19 20 16 O 0.000000 17 H 0.962842 0.000000 18 H 2.079746 2.269594 0.000000 19 H 3.319425 4.061888 2.485913 0.000000 20 H 2.556785 3.395598 2.489707 1.780734 0.000000 21 H 2.612374 3.529798 3.052944 1.777565 1.774354 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 2.500158 -0.867650 -0.164145 2 6 0 1.280016 0.024325 -0.278819 3 6 0 0.013755 -0.672627 0.224315 4 6 0 -1.307582 -0.172019 -0.369348 5 6 0 -2.477503 -0.917809 0.270477 6 1 0 -3.427813 -0.644119 -0.198390 7 1 0 -2.351960 -2.001288 0.180440 8 1 0 -2.543357 -0.673946 1.336918 9 6 0 -1.506290 1.338395 -0.225494 10 1 0 -2.509038 1.628991 -0.553605 11 1 0 -1.390603 1.651023 0.818541 12 1 0 -0.800465 1.900488 -0.848050 13 1 0 -1.300121 -0.408161 -1.442919 14 1 0 0.089519 -1.746425 0.008562 15 1 0 -0.001139 -0.569145 1.317631 16 8 0 1.591596 1.192989 0.504484 17 1 0 0.930273 1.867222 0.317066 18 1 0 1.145601 0.320739 -1.330077 19 1 0 2.384252 -1.763303 -0.780282 20 1 0 3.394781 -0.327737 -0.481958 21 1 0 2.631975 -1.173938 0.878338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4023626 1.4968380 1.2249356 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 333.5575242068 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= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001139 -0.000159 0.001950 Ang= 0.26 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) = -310.312015930 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0009 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 0.76168789D+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 = 0.4595419822D-01 E2= -0.1404032216D+00 alpha-beta T2 = 0.2777589078D+00 E2= -0.9002807239D+00 beta-beta T2 = 0.4595419822D-01 E2= -0.1404032216D+00 ANorm= 0.1170327862D+01 E2 = -0.1181087167D+01 EUMP2 = -0.31149310309737D+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=2.69D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.13D-04 Max=5.97D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-04 Max=2.06D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.10D-05 Max=5.64D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.92D-05 Max=2.18D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.56D-06 Max=4.64D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.38D-06 Max=1.00D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.52D-07 Max=2.73D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-07 Max=1.10D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.61D-08 Max=3.29D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.62D-09 Max=9.78D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.34D-09 Max=2.25D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.54D-10 Max=5.31D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.35D-10 Max=1.18D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.92D-11 Max=4.37D-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. 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 0.000476837 0.000407944 -0.000590986 2 6 -0.000312889 0.001488790 -0.000172047 3 6 -0.000366459 -0.000890585 0.000329523 4 6 0.000392297 0.000125062 0.000490095 5 6 0.000619925 0.000008278 -0.000120979 6 1 -0.000070444 0.000417236 -0.000904196 7 1 -0.000291003 0.000536005 0.000708484 8 1 -0.000193468 -0.000936253 0.000056531 9 6 -0.001332956 -0.000631658 -0.000357719 10 1 0.000078901 0.000301660 -0.000794717 11 1 -0.000084916 -0.000875170 0.000254448 12 1 0.001027991 0.001181984 -0.000314690 13 1 0.000078704 0.000893868 -0.000261587 14 1 -0.000681363 0.000724594 0.000433284 15 1 -0.000321325 -0.000677004 0.000311389 16 8 -0.000346418 -0.002620327 -0.000999188 17 1 0.000763996 0.000528092 0.001721022 18 1 0.000743530 0.000112766 -0.000507882 19 1 -0.000470439 0.000891975 0.000265818 20 1 0.000971369 -0.000189012 0.000167347 21 1 -0.000681870 -0.000798243 0.000286051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620327 RMS 0.000721147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001954870 RMS 0.000588926 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 4 5 6 DE= -2.32D-04 DEPred=-2.20D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 1.4270D+00 9.4207D-01 Trust test= 1.05D+00 RLast= 3.14D-01 DXMaxT set to 9.42D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00173 0.00234 0.00267 0.00281 0.00467 Eigenvalues --- 0.00615 0.03359 0.03457 0.04332 0.04652 Eigenvalues --- 0.04824 0.04936 0.05175 0.05361 0.05472 Eigenvalues --- 0.05516 0.05522 0.05677 0.05829 0.07812 Eigenvalues --- 0.08791 0.12872 0.15465 0.15887 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16017 Eigenvalues --- 0.16042 0.16334 0.16548 0.17149 0.18609 Eigenvalues --- 0.19678 0.27064 0.28486 0.28500 0.28858 Eigenvalues --- 0.29140 0.31537 0.31768 0.31866 0.32044 Eigenvalues --- 0.32117 0.32123 0.32136 0.32143 0.32157 Eigenvalues --- 0.32164 0.32184 0.32208 0.35510 0.40137 Eigenvalues --- 0.49733 0.64778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.24462598D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07655 -0.07655 Iteration 1 RMS(Cart)= 0.04463489 RMS(Int)= 0.00234850 Iteration 2 RMS(Cart)= 0.00279586 RMS(Int)= 0.00001796 Iteration 3 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86436 -0.00019 -0.00011 -0.00086 -0.00097 2.86340 R2 2.06599 -0.00103 0.00016 0.00239 0.00254 2.06853 R3 2.06392 -0.00099 0.00016 0.00268 0.00285 2.06677 R4 2.06833 -0.00106 0.00017 0.00193 0.00209 2.07042 R5 2.89215 -0.00114 0.00029 0.00465 0.00494 2.89709 R6 2.72305 -0.00195 0.00020 -0.00367 -0.00347 2.71959 R7 2.07962 -0.00074 0.00015 0.00241 0.00256 2.08218 R8 2.89626 -0.00144 0.00009 0.00280 0.00289 2.89916 R9 2.07468 -0.00106 0.00014 0.00168 0.00182 2.07651 R10 2.07549 -0.00079 0.00007 0.00113 0.00120 2.07670 R11 2.88720 0.00000 -0.00005 -0.00058 -0.00064 2.88656 R12 2.89167 -0.00062 0.00005 0.00118 0.00124 2.89291 R13 2.07730 -0.00089 0.00011 0.00162 0.00173 2.07903 R14 2.06822 -0.00099 0.00016 0.00225 0.00240 2.07062 R15 2.06819 -0.00090 0.00017 0.00254 0.00271 2.07089 R16 2.07104 -0.00094 0.00014 0.00182 0.00197 2.07301 R17 2.06803 -0.00081 0.00014 0.00242 0.00256 2.07058 R18 2.07107 -0.00090 0.00019 0.00267 0.00286 2.07392 R19 2.07157 -0.00113 0.00032 0.00207 0.00239 2.07396 R20 1.81951 0.00164 -0.00010 -0.00229 -0.00239 1.81711 A1 1.93277 -0.00011 -0.00016 -0.00253 -0.00269 1.93007 A2 1.92458 0.00017 0.00003 0.00194 0.00197 1.92654 A3 1.91100 0.00034 0.00009 0.00468 0.00477 1.91577 A4 1.90480 -0.00014 -0.00005 -0.00398 -0.00402 1.90078 A5 1.89683 -0.00008 -0.00001 -0.00064 -0.00065 1.89619 A6 1.89319 -0.00020 0.00010 0.00053 0.00061 1.89381 A7 1.95321 0.00028 0.00032 0.00192 0.00223 1.95544 A8 1.83597 0.00047 -0.00024 -0.00047 -0.00073 1.83524 A9 1.90614 0.00006 -0.00004 -0.00300 -0.00305 1.90309 A10 1.94930 -0.00038 0.00003 0.00560 0.00562 1.95492 A11 1.91308 -0.00036 0.00027 0.00018 0.00045 1.91354 A12 1.90417 -0.00004 -0.00037 -0.00457 -0.00494 1.89923 A13 2.02331 -0.00124 -0.00081 -0.00428 -0.00509 2.01821 A14 1.90043 -0.00003 0.00071 0.00041 0.00111 1.90154 A15 1.87084 0.00073 -0.00008 0.00552 0.00544 1.87629 A16 1.87847 0.00100 0.00005 -0.00110 -0.00105 1.87742 A17 1.92104 -0.00025 0.00025 0.00207 0.00233 1.92337 A18 1.86368 -0.00015 -0.00006 -0.00262 -0.00269 1.86099 A19 1.91613 0.00069 0.00038 0.00323 0.00360 1.91973 A20 1.98007 -0.00132 -0.00041 -0.00237 -0.00279 1.97729 A21 1.87788 0.00004 0.00005 0.00083 0.00088 1.87876 A22 1.92092 0.00044 0.00025 -0.00022 0.00003 1.92095 A23 1.88528 -0.00020 0.00005 -0.00050 -0.00045 1.88483 A24 1.88046 0.00037 -0.00032 -0.00097 -0.00129 1.87917 A25 1.94272 -0.00001 0.00003 0.00045 0.00048 1.94321 A26 1.94009 0.00030 -0.00012 -0.00004 -0.00016 1.93993 A27 1.92293 0.00017 0.00010 0.00277 0.00287 1.92579 A28 1.88801 -0.00015 -0.00008 -0.00291 -0.00299 1.88502 A29 1.88499 -0.00013 0.00007 0.00016 0.00022 1.88521 A30 1.88308 -0.00021 0.00000 -0.00054 -0.00055 1.88253 A31 1.93147 -0.00011 0.00029 0.00334 0.00363 1.93510 A32 1.93629 -0.00025 0.00013 0.00029 0.00042 1.93672 A33 1.94886 0.00068 -0.00062 -0.00157 -0.00219 1.94667 A34 1.88241 -0.00006 -0.00021 -0.00619 -0.00640 1.87601 A35 1.85828 0.00019 -0.00036 -0.00329 -0.00364 1.85464 A36 1.90368 -0.00046 0.00077 0.00718 0.00795 1.91163 A37 1.88977 -0.00011 -0.00046 -0.00587 -0.00633 1.88344 D1 1.08168 0.00001 0.00082 0.01201 0.01283 1.09451 D2 -3.08157 0.00001 0.00088 0.01960 0.02047 -3.06109 D3 -1.03982 0.00024 0.00030 0.01259 0.01289 -1.02693 D4 -3.09141 -0.00012 0.00067 0.00664 0.00731 -3.08409 D5 -0.97147 -0.00012 0.00074 0.01423 0.01496 -0.95651 D6 1.07028 0.00011 0.00016 0.00722 0.00737 1.07765 D7 -1.00964 -0.00005 0.00088 0.01139 0.01227 -0.99737 D8 1.11029 -0.00005 0.00094 0.01898 0.01992 1.13021 D9 -3.13114 0.00018 0.00036 0.01197 0.01233 -3.11881 D10 -2.69445 -0.00053 0.00395 0.00418 0.00813 -2.68631 D11 -0.57420 -0.00011 0.00401 0.00006 0.00407 -0.57013 D12 1.43585 0.00008 0.00425 0.00008 0.00434 1.44019 D13 1.53549 -0.00106 0.00402 -0.00019 0.00383 1.53932 D14 -2.62744 -0.00064 0.00408 -0.00431 -0.00024 -2.62768 D15 -0.61740 -0.00045 0.00432 -0.00429 0.00003 -0.61736 D16 -0.57695 -0.00052 0.00429 0.00177 0.00606 -0.57089 D17 1.54330 -0.00010 0.00435 -0.00235 0.00200 1.54530 D18 -2.72984 0.00010 0.00459 -0.00232 0.00227 -2.72757 D19 2.93837 0.00057 0.01086 0.15677 0.16763 3.10600 D20 -1.22233 0.00100 0.01112 0.16195 0.17307 -1.04926 D21 0.89528 0.00028 0.01122 0.16271 0.17392 1.06920 D22 -3.09946 -0.00015 0.00235 -0.07379 -0.07143 3.11230 D23 -0.94221 0.00000 0.00267 -0.07334 -0.07066 -1.01287 D24 1.13612 -0.00031 0.00206 -0.07541 -0.07335 1.06277 D25 1.05180 -0.00005 0.00193 -0.07055 -0.06862 0.98319 D26 -3.07414 0.00011 0.00225 -0.07010 -0.06785 3.14120 D27 -0.99580 -0.00020 0.00164 -0.07218 -0.07054 -1.06635 D28 -0.97303 -0.00030 0.00185 -0.06792 -0.06606 -1.03910 D29 1.18421 -0.00014 0.00217 -0.06746 -0.06530 1.11891 D30 -3.02064 -0.00045 0.00155 -0.06954 -0.06799 -3.08863 D31 -3.05298 -0.00045 0.00035 -0.00327 -0.00292 -3.05591 D32 -0.94700 -0.00044 0.00019 -0.00670 -0.00651 -0.95351 D33 1.13956 -0.00040 0.00018 -0.00559 -0.00542 1.13414 D34 1.03871 0.00043 0.00044 -0.00237 -0.00194 1.03677 D35 -3.13849 0.00044 0.00028 -0.00579 -0.00552 3.13917 D36 -1.05194 0.00048 0.00026 -0.00469 -0.00443 -1.05637 D37 -1.01001 -0.00014 0.00065 -0.00079 -0.00014 -1.01015 D38 1.09598 -0.00013 0.00049 -0.00421 -0.00373 1.09225 D39 -3.10065 -0.00008 0.00047 -0.00311 -0.00264 -3.10329 D40 -3.02346 -0.00016 -0.00075 -0.03767 -0.03842 -3.06188 D41 -0.93461 -0.00048 -0.00074 -0.04305 -0.04379 -0.97840 D42 1.19297 -0.00077 -0.00009 -0.03474 -0.03482 1.15815 D43 -0.86884 0.00012 -0.00036 -0.03534 -0.03570 -0.90454 D44 1.22001 -0.00019 -0.00035 -0.04072 -0.04107 1.17894 D45 -2.93559 -0.00049 0.00030 -0.03240 -0.03210 -2.96769 D46 1.18287 0.00034 -0.00034 -0.03663 -0.03697 1.14590 D47 -3.01146 0.00002 -0.00034 -0.04200 -0.04234 -3.05380 D48 -0.88388 -0.00027 0.00032 -0.03369 -0.03337 -0.91725 Item Value Threshold Converged? Maximum Force 0.001955 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.147715 0.001800 NO RMS Displacement 0.044389 0.001200 NO Predicted change in Energy=-2.290271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046878 -0.129401 0.054393 2 6 0 0.011271 0.074160 1.554774 3 6 0 1.448327 0.025744 2.086604 4 6 0 1.599442 -0.399565 3.552874 5 6 0 3.077950 -0.443912 3.934072 6 1 0 3.216193 -0.828424 4.950761 7 1 0 3.643738 -1.085759 3.249348 8 1 0 3.513515 0.561919 3.889621 9 6 0 0.832948 0.499832 4.526067 10 1 0 1.032354 0.211107 5.564067 11 1 0 1.134512 1.548856 4.411808 12 1 0 -0.252051 0.412658 4.385815 13 1 0 1.193177 -1.417511 3.648400 14 1 0 2.031462 -0.677153 1.475587 15 1 0 1.891589 1.019381 1.932091 16 8 0 -0.606170 1.353572 1.784999 17 1 0 -0.619444 1.509111 2.733819 18 1 0 -0.592163 -0.705402 2.046917 19 1 0 0.329654 -1.121487 -0.214280 20 1 0 -1.075685 -0.031893 -0.303657 21 1 0 0.568650 0.626216 -0.446160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515244 0.000000 3 C 2.527764 1.533075 0.000000 4 C 3.875917 2.595979 1.534168 0.000000 5 C 4.991531 3.915862 2.507864 1.527502 0.000000 6 H 5.925427 4.755934 3.472513 2.179884 1.095727 7 H 4.974234 4.172746 2.721624 2.177645 1.095870 8 H 5.278570 4.237350 2.793448 2.168300 1.096990 9 C 4.600641 3.112062 2.560162 1.530860 2.506221 10 H 5.624695 4.139540 3.507155 2.177017 2.696367 11 H 4.816565 3.405737 2.797307 2.179512 2.824236 12 H 4.370028 2.863339 2.885716 2.186669 3.467951 13 H 4.014207 2.829356 2.141797 1.100178 2.140531 14 H 2.576688 2.156830 1.098841 2.139817 2.682105 15 H 2.933105 2.138085 1.098941 2.173867 2.748929 16 O 2.346703 1.439143 2.464763 3.326199 4.628413 17 H 3.192472 1.961385 2.625822 3.039301 4.350359 18 H 2.144590 1.101841 2.167891 2.676673 4.135149 19 H 1.094621 2.158817 2.803861 4.040419 5.022058 20 H 1.093687 2.155571 3.476681 4.707900 5.948175 21 H 1.095621 2.149226 2.747598 4.255236 5.160251 6 7 8 9 10 6 H 0.000000 7 H 1.773083 0.000000 8 H 1.774112 1.772498 0.000000 9 C 2.761247 3.470540 2.755786 0.000000 10 H 2.495179 3.722782 3.013801 1.095705 0.000000 11 H 3.205516 3.819519 2.628000 1.097473 1.768533 12 H 3.726683 4.325966 3.801049 1.097494 1.754593 13 H 2.477047 2.504906 3.059461 2.139221 2.519531 14 H 3.674684 2.431588 3.091818 3.482407 4.301498 15 H 3.779065 3.039212 2.582991 2.849450 3.818749 16 O 5.421588 5.114330 4.693395 3.211446 4.274499 17 H 5.009093 5.017354 4.394815 2.517983 3.524707 18 H 4.790722 4.419657 4.675281 3.103178 3.981129 19 H 5.924158 4.793866 5.460113 5.035163 5.971506 20 H 6.831075 6.000620 6.244754 5.220330 6.239636 21 H 6.184838 5.103313 5.241694 4.980850 6.042364 11 12 13 14 15 11 H 0.000000 12 H 1.792813 0.000000 13 H 3.063588 2.445809 0.000000 14 H 3.792233 3.856364 2.443762 0.000000 15 H 2.646226 3.314222 3.061363 1.762438 0.000000 16 O 3.157252 2.788362 3.793260 3.343155 2.524306 17 H 2.427672 2.016502 3.561905 3.659262 2.681024 18 H 3.695375 2.614609 2.501857 2.685261 3.026068 19 H 5.401780 4.883938 3.969081 2.439106 3.410259 20 H 5.442367 4.781961 4.763028 3.638191 3.861147 21 H 4.977079 4.905827 4.618688 2.744394 2.749694 16 17 18 19 20 16 O 0.000000 17 H 0.961575 0.000000 18 H 2.075614 2.318759 0.000000 19 H 3.316444 4.063510 2.477072 0.000000 20 H 2.549989 3.436438 2.492510 1.780500 0.000000 21 H 2.624370 3.507611 3.055508 1.779144 1.776866 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 2.499721 -0.879536 -0.147043 2 6 0 1.285243 0.016222 -0.283518 3 6 0 0.014519 -0.651548 0.254686 4 6 0 -1.303412 -0.162944 -0.360126 5 6 0 -2.476781 -0.938666 0.235462 6 1 0 -3.421043 -0.668377 -0.250265 7 1 0 -2.334686 -2.019340 0.121957 8 1 0 -2.572288 -0.722549 1.306704 9 6 0 -1.528885 1.341786 -0.191358 10 1 0 -2.514236 1.633926 -0.571235 11 1 0 -1.484943 1.629182 0.866904 12 1 0 -0.794474 1.925578 -0.760849 13 1 0 -1.267493 -0.376288 -1.438822 14 1 0 0.079844 -1.734688 0.081507 15 1 0 0.001465 -0.507502 1.344067 16 8 0 1.616134 1.212190 0.445389 17 1 0 0.880553 1.825220 0.357405 18 1 0 1.146501 0.274288 -1.345688 19 1 0 2.375160 -1.790053 -0.741718 20 1 0 3.398879 -0.356196 -0.484358 21 1 0 2.635252 -1.162598 0.902668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4041918 1.4924831 1.2151463 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 333.2147629361 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= 1.25D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001300 0.000325 -0.000810 Ang= 0.18 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) = -310.312096166 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0010 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 0.75412072D+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 = 0.4597876908D-01 E2= -0.1404030462D+00 alpha-beta T2 = 0.2779775659D+00 E2= -0.9003857411D+00 beta-beta T2 = 0.4597876908D-01 E2= -0.1404030462D+00 ANorm= 0.1170442269D+01 E2 = -0.1181191833D+01 EUMP2 = -0.31149328799911D+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=2.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.15D-04 Max=6.00D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.90D-04 Max=1.79D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.14D-05 Max=5.39D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.93D-05 Max=2.34D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.53D-06 Max=4.90D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=1.15D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.49D-07 Max=2.90D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=1.18D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.59D-08 Max=3.40D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.59D-09 Max=9.70D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.33D-09 Max=2.46D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.49D-10 Max=4.66D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-10 Max=9.67D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.86D-11 Max=4.19D-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. 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 0.000641754 -0.000378630 -0.001820741 2 6 -0.000262374 0.001007502 -0.000185858 3 6 -0.000798805 -0.001656097 0.000473857 4 6 0.000087089 0.000264049 0.000545396 5 6 0.001728287 -0.000303792 -0.000075377 6 1 -0.000307170 0.000938698 -0.001538258 7 1 -0.000802202 0.001134771 0.001204610 8 1 -0.000552168 -0.001496803 0.000091866 9 6 -0.001566086 -0.000952084 0.000436996 10 1 0.000267566 0.000178845 -0.001669642 11 1 -0.001134055 -0.001541611 -0.000408444 12 1 0.001893336 0.001589215 0.000115164 13 1 0.000404373 0.001406627 -0.000697280 14 1 -0.001518577 0.000908000 0.000612137 15 1 -0.000427737 -0.000955895 0.000387861 16 8 0.000637826 -0.001996424 -0.002016746 17 1 0.000134904 0.001185455 0.002939270 18 1 0.001680580 0.000314456 -0.000397812 19 1 -0.000708717 0.001581225 0.000424382 20 1 0.001755861 -0.000014122 0.000704841 21 1 -0.001153683 -0.001213387 0.000873776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002939270 RMS 0.001105830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003090169 RMS 0.000839363 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 6 7 DE= -1.85D-04 DEPred=-2.29D-04 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 1.5844D+00 1.1495D+00 Trust test= 8.07D-01 RLast= 3.83D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00207 0.00233 0.00266 0.00326 0.00419 Eigenvalues --- 0.00640 0.03361 0.03470 0.04279 0.04658 Eigenvalues --- 0.04833 0.04915 0.05205 0.05379 0.05475 Eigenvalues --- 0.05506 0.05522 0.05653 0.05713 0.07818 Eigenvalues --- 0.08765 0.12715 0.15485 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16018 Eigenvalues --- 0.16215 0.16399 0.16522 0.17164 0.18567 Eigenvalues --- 0.19702 0.27373 0.28487 0.28648 0.28883 Eigenvalues --- 0.29148 0.31603 0.31768 0.31867 0.32063 Eigenvalues --- 0.32120 0.32123 0.32138 0.32147 0.32158 Eigenvalues --- 0.32164 0.32184 0.32200 0.36233 0.40392 Eigenvalues --- 0.46670 0.62384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.14328452D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83657 0.07475 0.08868 Iteration 1 RMS(Cart)= 0.01802267 RMS(Int)= 0.00011164 Iteration 2 RMS(Cart)= 0.00021361 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86340 -0.00020 0.00029 -0.00078 -0.00050 2.86290 R2 2.06853 -0.00178 -0.00060 -0.00166 -0.00225 2.06628 R3 2.06677 -0.00188 -0.00066 -0.00190 -0.00256 2.06421 R4 2.07042 -0.00188 -0.00053 -0.00236 -0.00290 2.06753 R5 2.89709 -0.00272 -0.00115 -0.00293 -0.00408 2.89301 R6 2.71959 -0.00090 0.00033 -0.00122 -0.00089 2.71869 R7 2.08218 -0.00132 -0.00059 -0.00116 -0.00176 2.08042 R8 2.89916 -0.00224 -0.00058 -0.00187 -0.00245 2.89670 R9 2.07651 -0.00173 -0.00046 -0.00191 -0.00237 2.07414 R10 2.07670 -0.00109 -0.00028 -0.00098 -0.00126 2.07544 R11 2.88656 -0.00002 0.00017 -0.00070 -0.00053 2.88603 R12 2.89291 -0.00113 -0.00026 -0.00074 -0.00101 2.89190 R13 2.07903 -0.00151 -0.00041 -0.00174 -0.00215 2.07688 R14 2.07062 -0.00180 -0.00058 -0.00197 -0.00254 2.06808 R15 2.07089 -0.00183 -0.00063 -0.00203 -0.00266 2.06823 R16 2.07301 -0.00160 -0.00049 -0.00176 -0.00225 2.07076 R17 2.07058 -0.00158 -0.00058 -0.00169 -0.00227 2.06832 R18 2.07392 -0.00174 -0.00069 -0.00159 -0.00228 2.07164 R19 2.07396 -0.00201 -0.00076 -0.00268 -0.00345 2.07052 R20 1.81711 0.00309 0.00051 0.00213 0.00264 1.81975 A1 1.93007 0.00011 0.00063 0.00057 0.00119 1.93127 A2 1.92654 -0.00021 -0.00036 -0.00104 -0.00139 1.92515 A3 1.91577 -0.00002 -0.00089 0.00037 -0.00052 1.91525 A4 1.90078 0.00006 0.00071 -0.00072 -0.00001 1.90077 A5 1.89619 0.00006 0.00012 0.00102 0.00114 1.89732 A6 1.89381 0.00000 -0.00022 -0.00018 -0.00040 1.89341 A7 1.95544 0.00015 -0.00074 -0.00081 -0.00155 1.95389 A8 1.83524 0.00046 0.00040 0.00183 0.00223 1.83747 A9 1.90309 0.00022 0.00055 -0.00057 -0.00003 1.90305 A10 1.95492 -0.00052 -0.00095 0.00226 0.00132 1.95623 A11 1.91354 -0.00057 -0.00038 -0.00472 -0.00511 1.90843 A12 1.89923 0.00032 0.00123 0.00234 0.00358 1.90281 A13 2.01821 -0.00012 0.00177 0.00168 0.00345 2.02166 A14 1.90154 -0.00035 -0.00101 -0.00258 -0.00359 1.89795 A15 1.87629 0.00009 -0.00079 0.00061 -0.00018 1.87610 A16 1.87742 0.00068 0.00011 0.00206 0.00218 1.87960 A17 1.92337 -0.00042 -0.00067 -0.00177 -0.00244 1.92092 A18 1.86099 0.00012 0.00051 -0.00018 0.00034 1.86133 A19 1.91973 0.00022 -0.00102 -0.00044 -0.00147 1.91827 A20 1.97729 -0.00082 0.00093 -0.00081 0.00013 1.97742 A21 1.87876 0.00000 -0.00021 -0.00114 -0.00134 1.87742 A22 1.92095 0.00044 -0.00030 0.00010 -0.00020 1.92075 A23 1.88483 0.00003 0.00001 0.00145 0.00147 1.88630 A24 1.87917 0.00015 0.00058 0.00096 0.00154 1.88071 A25 1.94321 -0.00015 -0.00012 -0.00062 -0.00074 1.94247 A26 1.93993 0.00029 0.00016 0.00103 0.00119 1.94112 A27 1.92579 0.00006 -0.00058 0.00025 -0.00033 1.92546 A28 1.88502 0.00005 0.00058 0.00035 0.00093 1.88596 A29 1.88521 -0.00010 -0.00012 -0.00087 -0.00099 1.88423 A30 1.88253 -0.00015 0.00009 -0.00017 -0.00008 1.88245 A31 1.93510 -0.00079 -0.00093 -0.00066 -0.00159 1.93351 A32 1.93672 -0.00026 -0.00022 -0.00153 -0.00175 1.93497 A33 1.94667 0.00133 0.00108 0.00435 0.00543 1.95210 A34 1.87601 0.00049 0.00129 -0.00041 0.00088 1.87688 A35 1.85464 0.00024 0.00101 0.00193 0.00293 1.85757 A36 1.91163 -0.00104 -0.00219 -0.00375 -0.00594 1.90569 A37 1.88344 0.00098 0.00157 0.00293 0.00450 1.88794 D1 1.09451 -0.00001 -0.00304 0.00651 0.00347 1.09798 D2 -3.06109 -0.00026 -0.00436 0.00999 0.00563 -3.05546 D3 -1.02693 0.00046 -0.00246 0.01339 0.01094 -1.01599 D4 -3.08409 0.00000 -0.00198 0.00530 0.00332 -3.08077 D5 -0.95651 -0.00025 -0.00330 0.00878 0.00548 -0.95103 D6 1.07765 0.00047 -0.00139 0.01218 0.01079 1.08844 D7 -0.99737 -0.00014 -0.00302 0.00466 0.00164 -0.99573 D8 1.13021 -0.00039 -0.00434 0.00814 0.00380 1.13401 D9 -3.11881 0.00033 -0.00243 0.01154 0.00910 -3.10971 D10 -2.68631 -0.00047 -0.00590 -0.01604 -0.02195 -2.70826 D11 -0.57013 0.00008 -0.00531 -0.01417 -0.01948 -0.58961 D12 1.44019 0.00009 -0.00563 -0.01537 -0.02101 1.41918 D13 1.53932 -0.00080 -0.00528 -0.01934 -0.02462 1.51469 D14 -2.62768 -0.00025 -0.00469 -0.01747 -0.02216 -2.64984 D15 -0.61736 -0.00024 -0.00501 -0.01867 -0.02369 -0.64105 D16 -0.57089 -0.00048 -0.00596 -0.02056 -0.02651 -0.59740 D17 1.54530 0.00007 -0.00537 -0.01868 -0.02404 1.52125 D18 -2.72757 0.00008 -0.00569 -0.01989 -0.02557 -2.75314 D19 3.10600 0.00042 -0.03998 0.06162 0.02163 3.12763 D20 -1.04926 0.00061 -0.04117 0.06310 0.02193 -1.02733 D21 1.06920 -0.00022 -0.04142 0.06022 0.01880 1.08800 D22 3.11230 0.00027 0.00895 0.01601 0.02495 3.13726 D23 -1.01287 0.00041 0.00845 0.01522 0.02367 -0.98920 D24 1.06277 0.00011 0.00960 0.01517 0.02477 1.08754 D25 0.98319 0.00027 0.00897 0.01665 0.02562 1.00881 D26 3.14120 0.00042 0.00848 0.01586 0.02434 -3.11764 D27 -1.06635 0.00011 0.00963 0.01581 0.02544 -1.04091 D28 -1.03910 -0.00003 0.00865 0.01664 0.02530 -1.01380 D29 1.11891 0.00012 0.00816 0.01585 0.02401 1.14293 D30 -3.08863 -0.00019 0.00931 0.01580 0.02511 -3.06352 D31 -3.05591 -0.00042 0.00007 -0.01210 -0.01203 -3.06794 D32 -0.95351 -0.00027 0.00084 -0.01138 -0.01054 -0.96404 D33 1.13414 -0.00023 0.00068 -0.01077 -0.01009 1.12405 D34 1.03677 0.00016 -0.00019 -0.01083 -0.01102 1.02575 D35 3.13917 0.00031 0.00058 -0.01011 -0.00952 3.12965 D36 -1.05637 0.00035 0.00042 -0.00949 -0.00907 -1.06544 D37 -1.01015 -0.00028 -0.00073 -0.01288 -0.01360 -1.02376 D38 1.09225 -0.00013 0.00004 -0.01215 -0.01211 1.08014 D39 -3.10329 -0.00009 -0.00012 -0.01154 -0.01166 -3.11495 D40 -3.06188 0.00010 0.00714 -0.00064 0.00650 -3.05538 D41 -0.97840 0.00003 0.00801 -0.00259 0.00542 -0.97298 D42 1.15815 -0.00055 0.00579 -0.00543 0.00036 1.15851 D43 -0.90454 0.00013 0.00625 -0.00173 0.00453 -0.90001 D44 1.17894 0.00006 0.00712 -0.00368 0.00345 1.18239 D45 -2.96769 -0.00052 0.00490 -0.00652 -0.00162 -2.96931 D46 1.14590 0.00050 0.00644 0.00062 0.00706 1.15296 D47 -3.05380 0.00043 0.00731 -0.00133 0.00598 -3.04782 D48 -0.91725 -0.00016 0.00509 -0.00417 0.00092 -0.91633 Item Value Threshold Converged? Maximum Force 0.003090 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.062600 0.001800 NO RMS Displacement 0.017996 0.001200 NO Predicted change in Energy=-1.166712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047304 -0.117020 0.054355 2 6 0 0.011735 0.070793 1.556489 3 6 0 1.446948 0.005971 2.085327 4 6 0 1.599687 -0.405763 3.553943 5 6 0 3.078227 -0.432254 3.935551 6 1 0 3.218257 -0.795298 4.958421 7 1 0 3.649048 -1.081227 3.264103 8 1 0 3.505480 0.574883 3.873040 9 6 0 0.824861 0.494668 4.518709 10 1 0 1.031446 0.219264 5.557660 11 1 0 1.114705 1.544215 4.391287 12 1 0 -0.258319 0.401162 4.382807 13 1 0 1.202945 -1.425647 3.655520 14 1 0 2.014853 -0.709974 1.477378 15 1 0 1.904240 0.990847 1.920672 16 8 0 -0.598212 1.350263 1.802853 17 1 0 -0.594010 1.506992 2.752976 18 1 0 -0.590964 -0.713189 2.040362 19 1 0 0.318010 -1.109053 -0.224934 20 1 0 -1.073891 -0.004734 -0.301600 21 1 0 0.574649 0.637150 -0.436999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514981 0.000000 3 C 2.524433 1.530917 0.000000 4 C 3.878539 2.595866 1.532869 0.000000 5 C 4.993195 3.913612 2.505282 1.527222 0.000000 6 H 5.930751 4.754475 3.469039 2.178087 1.094382 7 H 4.989508 4.180088 2.724106 2.177186 1.094461 8 H 5.261497 4.222175 2.785163 2.166919 1.095800 9 C 4.589694 3.100901 2.558743 1.530327 2.505377 10 H 5.618109 4.131733 3.503603 2.174496 2.691658 11 H 4.787374 3.379881 2.791780 2.176871 2.823038 12 H 4.364462 2.858346 2.888343 2.188681 3.468019 13 H 4.030387 2.839761 2.138825 1.099039 2.140544 14 H 2.574700 2.151357 1.097586 2.139400 2.692677 15 H 2.918737 2.135580 1.098275 2.170449 2.731886 16 O 2.348119 1.438670 2.463654 3.313714 4.608901 17 H 3.196695 1.964987 2.619987 3.018690 4.317926 18 H 2.143643 1.100912 2.161551 2.680372 4.139279 19 H 1.093428 2.158544 2.802692 4.051818 5.038501 20 H 1.092334 2.153320 3.471623 4.708934 5.947798 21 H 1.094088 2.147471 2.742521 4.250411 5.150798 6 7 8 9 10 6 H 0.000000 7 H 1.771454 0.000000 8 H 1.771424 1.770344 0.000000 9 C 2.754215 3.468935 2.758448 0.000000 10 H 2.484062 3.715308 3.014175 1.094506 0.000000 11 H 3.196856 3.819213 2.631347 1.096264 1.767160 12 H 3.721481 4.326255 3.802133 1.095670 1.754098 13 H 2.481204 2.501050 3.057957 2.139077 2.520571 14 H 3.684172 2.449655 3.100326 3.480939 4.298753 15 H 3.760967 3.023682 2.559050 2.856755 3.819004 16 O 5.396894 5.107505 4.661241 3.183245 4.246588 17 H 4.969699 4.996366 4.350769 2.481090 3.488066 18 H 4.799164 4.428396 4.668907 3.099304 3.984102 19 H 5.947861 4.823895 5.457930 5.032988 5.975936 20 H 6.834862 6.014917 6.223681 5.204809 6.230052 21 H 6.176660 5.109100 5.212493 4.964066 6.026544 11 12 13 14 15 11 H 0.000000 12 H 1.786571 0.000000 13 H 3.060919 2.449789 0.000000 14 H 3.792427 3.852720 2.432219 0.000000 15 H 2.652079 3.329639 3.056298 1.761118 0.000000 16 O 3.109934 2.769924 3.792389 3.343444 2.530874 17 H 2.367522 1.997973 3.555841 3.653527 2.683354 18 H 3.678591 2.615240 2.516832 2.665942 3.023922 19 H 5.383684 4.883050 3.992652 2.436474 3.395486 20 H 5.404849 4.772167 4.781399 3.633520 3.846939 21 H 4.942346 4.896944 4.625862 2.748412 2.729748 16 17 18 19 20 16 O 0.000000 17 H 0.962972 0.000000 18 H 2.077088 2.331744 0.000000 19 H 3.316567 4.067360 2.472753 0.000000 20 H 2.547746 3.441807 2.493975 1.778422 0.000000 21 H 2.626989 3.506898 3.052768 1.777656 1.774270 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 2.503597 -0.871466 -0.138008 2 6 0 1.284883 0.016389 -0.285030 3 6 0 0.015922 -0.662566 0.236954 4 6 0 -1.303388 -0.165369 -0.364630 5 6 0 -2.474605 -0.933987 0.243551 6 1 0 -3.422369 -0.649233 -0.223709 7 1 0 -2.346495 -2.013897 0.120151 8 1 0 -2.550724 -0.725093 1.316559 9 6 0 -1.517782 1.340056 -0.192489 10 1 0 -2.506577 1.635682 -0.556952 11 1 0 -1.456529 1.624852 0.864362 12 1 0 -0.788940 1.923865 -0.765593 13 1 0 -1.277989 -0.379239 -1.442360 14 1 0 0.086552 -1.740265 0.041326 15 1 0 0.001683 -0.541204 1.328410 16 8 0 1.597893 1.214282 0.447669 17 1 0 0.850959 1.817182 0.370738 18 1 0 1.151737 0.270347 -1.347944 19 1 0 2.394530 -1.778697 -0.738525 20 1 0 3.401354 -0.339313 -0.460560 21 1 0 2.627913 -1.157588 0.910661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4118581 1.4986917 1.2196361 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 333.6161148898 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= 1.22D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000838 0.000276 -0.000537 Ang= -0.12 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) = -310.312277600 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0009 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 0.74274707D+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 = 0.4596246580D-01 E2= -0.1404513399D+00 alpha-beta T2 = 0.2776939114D+00 E2= -0.9002819505D+00 beta-beta T2 = 0.4596246580D-01 E2= -0.1404513399D+00 ANorm= 0.1170307158D+01 E2 = -0.1181184630D+01 EUMP2 = -0.31149346223058D+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=2.38D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.13D-04 Max=5.93D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-04 Max=1.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.13D-05 Max=5.22D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.93D-05 Max=2.28D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.54D-06 Max=4.98D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.38D-06 Max=1.10D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.49D-07 Max=2.74D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=1.14D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.58D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.53D-09 Max=8.78D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.31D-09 Max=2.38D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.48D-10 Max=4.56D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-10 Max=9.75D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.85D-11 Max=4.19D-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. 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 0.000254805 0.000021660 -0.001062720 2 6 -0.000118845 0.000636508 0.000337308 3 6 -0.000522616 -0.000759459 0.000231174 4 6 -0.000125926 0.000359602 0.000255709 5 6 0.001012101 -0.000193656 0.000038282 6 1 -0.000126607 0.000432714 -0.000791034 7 1 -0.000429312 0.000607101 0.000585607 8 1 -0.000310464 -0.000766990 0.000057084 9 6 -0.000699527 -0.000647631 0.000254656 10 1 0.000171735 0.000121515 -0.000919531 11 1 -0.000432647 -0.000713656 -0.000145523 12 1 0.000854779 0.000701032 -0.000019440 13 1 0.000142684 0.000780737 -0.000306198 14 1 -0.000766942 0.000435152 0.000383075 15 1 -0.000239332 -0.000437803 0.000195603 16 8 0.000425349 -0.001541594 -0.001277248 17 1 0.000246004 0.000464049 0.001306828 18 1 0.000739654 0.000155815 -0.000155126 19 1 -0.000397636 0.000924639 0.000359596 20 1 0.000898085 0.000000826 0.000322720 21 1 -0.000575341 -0.000580562 0.000349179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541594 RMS 0.000586454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001438969 RMS 0.000428447 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 6 7 8 DE= -1.74D-04 DEPred=-1.17D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.9333D+00 3.5218D-01 Trust test= 1.49D+00 RLast= 1.17D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00234 0.00251 0.00313 0.00340 Eigenvalues --- 0.00636 0.03364 0.03453 0.04410 0.04652 Eigenvalues --- 0.04775 0.04917 0.05173 0.05353 0.05481 Eigenvalues --- 0.05506 0.05520 0.05563 0.05659 0.07555 Eigenvalues --- 0.08779 0.12617 0.15512 0.15937 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16034 Eigenvalues --- 0.16149 0.16372 0.16483 0.17140 0.18624 Eigenvalues --- 0.19671 0.26906 0.28333 0.28499 0.28891 Eigenvalues --- 0.29132 0.31501 0.31730 0.31827 0.31946 Eigenvalues --- 0.32089 0.32126 0.32133 0.32152 0.32159 Eigenvalues --- 0.32170 0.32184 0.32186 0.34345 0.36671 Eigenvalues --- 0.42368 0.59011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.99895924D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07532 -0.86845 -0.21158 0.00470 Iteration 1 RMS(Cart)= 0.01999435 RMS(Int)= 0.00031641 Iteration 2 RMS(Cart)= 0.00039382 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86290 -0.00002 -0.00073 0.00037 -0.00036 2.86254 R2 2.06628 -0.00106 -0.00191 -0.00154 -0.00345 2.06283 R3 2.06421 -0.00095 -0.00217 -0.00059 -0.00276 2.06145 R4 2.06753 -0.00088 -0.00269 -0.00019 -0.00289 2.06464 R5 2.89301 -0.00144 -0.00338 -0.00163 -0.00501 2.88800 R6 2.71869 -0.00124 -0.00169 -0.00301 -0.00470 2.71399 R7 2.08042 -0.00058 -0.00137 0.00014 -0.00122 2.07920 R8 2.89670 -0.00113 -0.00205 -0.00066 -0.00271 2.89400 R9 2.07414 -0.00089 -0.00218 -0.00058 -0.00276 2.07137 R10 2.07544 -0.00052 -0.00111 -0.00006 -0.00116 2.07427 R11 2.88603 0.00011 -0.00070 0.00072 0.00003 2.88606 R12 2.89190 -0.00079 -0.00083 -0.00183 -0.00266 2.88924 R13 2.07688 -0.00080 -0.00196 -0.00075 -0.00271 2.07417 R14 2.06808 -0.00090 -0.00225 -0.00052 -0.00277 2.06532 R15 2.06823 -0.00094 -0.00231 -0.00077 -0.00308 2.06515 R16 2.07076 -0.00083 -0.00202 -0.00062 -0.00264 2.06812 R17 2.06832 -0.00087 -0.00192 -0.00104 -0.00295 2.06536 R18 2.07164 -0.00078 -0.00188 0.00012 -0.00176 2.06988 R19 2.07052 -0.00090 -0.00323 0.00020 -0.00303 2.06749 R20 1.81975 0.00137 0.00235 0.00002 0.00237 1.82212 A1 1.93127 -0.00011 0.00073 -0.00185 -0.00112 1.93015 A2 1.92515 -0.00005 -0.00109 0.00006 -0.00103 1.92412 A3 1.91525 0.00010 0.00042 0.00090 0.00132 1.91657 A4 1.90077 0.00007 -0.00084 0.00064 -0.00020 1.90057 A5 1.89732 0.00006 0.00109 0.00068 0.00177 1.89909 A6 1.89341 -0.00006 -0.00031 -0.00040 -0.00070 1.89271 A7 1.95389 0.00021 -0.00122 0.00046 -0.00077 1.95312 A8 1.83747 -0.00004 0.00226 -0.00507 -0.00281 1.83465 A9 1.90305 0.00018 -0.00067 0.00292 0.00224 1.90529 A10 1.95623 -0.00020 0.00258 -0.00104 0.00154 1.95777 A11 1.90843 -0.00031 -0.00542 0.00162 -0.00380 1.90462 A12 1.90281 0.00020 0.00285 0.00106 0.00391 1.90673 A13 2.02166 0.00010 0.00271 0.00193 0.00464 2.02630 A14 1.89795 -0.00023 -0.00368 -0.00096 -0.00464 1.89331 A15 1.87610 0.00001 0.00093 -0.00039 0.00054 1.87664 A16 1.87960 0.00026 0.00212 -0.00142 0.00071 1.88030 A17 1.92092 -0.00026 -0.00216 0.00002 -0.00214 1.91878 A18 1.86133 0.00011 -0.00019 0.00077 0.00058 1.86191 A19 1.91827 0.00005 -0.00086 -0.00048 -0.00134 1.91693 A20 1.97742 -0.00029 -0.00041 0.00225 0.00184 1.97926 A21 1.87742 -0.00002 -0.00126 -0.00080 -0.00206 1.87535 A22 1.92075 0.00019 -0.00023 0.00026 0.00003 1.92078 A23 1.88630 0.00005 0.00148 0.00019 0.00167 1.88796 A24 1.88071 0.00002 0.00141 -0.00154 -0.00013 1.88058 A25 1.94247 -0.00002 -0.00070 0.00072 0.00002 1.94248 A26 1.94112 0.00012 0.00126 -0.00039 0.00087 1.94199 A27 1.92546 -0.00002 0.00023 -0.00098 -0.00076 1.92470 A28 1.88596 0.00001 0.00039 0.00056 0.00095 1.88690 A29 1.88423 -0.00005 -0.00102 0.00014 -0.00088 1.88334 A30 1.88245 -0.00005 -0.00020 -0.00002 -0.00022 1.88223 A31 1.93351 -0.00042 -0.00098 -0.00110 -0.00209 1.93142 A32 1.93497 -0.00014 -0.00180 -0.00024 -0.00204 1.93293 A33 1.95210 0.00055 0.00542 -0.00061 0.00481 1.95691 A34 1.87688 0.00022 -0.00037 -0.00028 -0.00066 1.87623 A35 1.85757 0.00019 0.00242 0.00116 0.00357 1.86114 A36 1.90569 -0.00041 -0.00479 0.00115 -0.00363 1.90206 A37 1.88794 0.00020 0.00356 -0.00228 0.00128 1.88922 D1 1.09798 0.00005 0.00633 0.00828 0.01462 1.11260 D2 -3.05546 -0.00011 0.01024 0.00400 0.01424 -3.04122 D3 -1.01599 0.00019 0.01441 0.00397 0.01838 -0.99761 D4 -3.08077 0.00003 0.00504 0.00792 0.01296 -3.06781 D5 -0.95103 -0.00012 0.00894 0.00364 0.01258 -0.93845 D6 1.08844 0.00017 0.01312 0.00360 0.01672 1.10516 D7 -0.99573 -0.00001 0.00425 0.00803 0.01228 -0.98346 D8 1.13401 -0.00017 0.00815 0.00375 0.01190 1.14591 D9 -3.10971 0.00012 0.01232 0.00372 0.01604 -3.09367 D10 -2.70826 -0.00035 -0.02216 -0.01139 -0.03356 -2.74182 D11 -0.58961 -0.00012 -0.02035 -0.01266 -0.03303 -0.62264 D12 1.41918 -0.00010 -0.02196 -0.01245 -0.03442 1.38476 D13 1.51469 -0.00030 -0.02594 -0.00456 -0.03049 1.48420 D14 -2.64984 -0.00007 -0.02413 -0.00583 -0.02996 -2.67980 D15 -0.64105 -0.00005 -0.02573 -0.00562 -0.03135 -0.67240 D16 -0.59740 -0.00021 -0.02752 -0.00632 -0.03382 -0.63122 D17 1.52125 0.00003 -0.02571 -0.00759 -0.03330 1.48796 D18 -2.75314 0.00005 -0.02731 -0.00738 -0.03468 -2.78783 D19 3.12763 0.00024 0.05727 0.01275 0.07002 -3.08553 D20 -1.02733 0.00036 0.05871 0.00943 0.06813 -0.95919 D21 1.08800 -0.00004 0.05551 0.01151 0.06702 1.15502 D22 3.13726 0.00008 0.01191 0.00041 0.01233 -3.13360 D23 -0.98920 0.00016 0.01067 0.00200 0.01268 -0.97652 D24 1.08754 0.00000 0.01134 0.00091 0.01225 1.09978 D25 1.00881 0.00011 0.01324 0.00145 0.01469 1.02350 D26 -3.11764 0.00019 0.01200 0.00304 0.01504 -3.10261 D27 -1.04091 0.00003 0.01266 0.00195 0.01460 -1.02630 D28 -1.01380 -0.00003 0.01342 0.00132 0.01474 -0.99906 D29 1.14293 0.00005 0.01218 0.00291 0.01509 1.15802 D30 -3.06352 -0.00011 0.01284 0.00182 0.01466 -3.04886 D31 -3.06794 -0.00015 -0.01356 0.00961 -0.00395 -3.07189 D32 -0.96404 -0.00007 -0.01269 0.01054 -0.00214 -0.96618 D33 1.12405 -0.00007 -0.01198 0.00962 -0.00235 1.12170 D34 1.02575 0.00004 -0.01227 0.00690 -0.00537 1.02038 D35 3.12965 0.00013 -0.01140 0.00783 -0.00357 3.12608 D36 -1.06544 0.00012 -0.01069 0.00691 -0.00378 -1.06922 D37 -1.02376 -0.00012 -0.01470 0.00849 -0.00621 -1.02996 D38 1.08014 -0.00003 -0.01382 0.00943 -0.00440 1.07574 D39 -3.11495 -0.00004 -0.01311 0.00850 -0.00461 -3.11956 D40 -3.05538 0.00007 -0.00091 0.00510 0.00419 -3.05119 D41 -0.97298 -0.00002 -0.00318 0.00388 0.00070 -0.97228 D42 1.15851 -0.00026 -0.00682 0.00476 -0.00206 1.15645 D43 -0.90001 0.00008 -0.00250 0.00629 0.00379 -0.89622 D44 1.18239 -0.00001 -0.00477 0.00507 0.00030 1.18269 D45 -2.96931 -0.00025 -0.00840 0.00595 -0.00245 -2.97176 D46 1.15296 0.00025 -0.00003 0.00577 0.00574 1.15870 D47 -3.04782 0.00017 -0.00231 0.00455 0.00225 -3.04557 D48 -0.91633 -0.00007 -0.00594 0.00543 -0.00051 -0.91684 Item Value Threshold Converged? Maximum Force 0.001439 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.085149 0.001800 NO RMS Displacement 0.019879 0.001200 NO Predicted change in Energy=-7.584759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045798 -0.101721 0.051518 2 6 0 0.008880 0.056871 1.556991 3 6 0 1.440934 -0.013190 2.086052 4 6 0 1.596968 -0.407845 3.557513 5 6 0 3.076491 -0.422289 3.936002 6 1 0 3.220267 -0.769135 4.962401 7 1 0 3.648859 -1.076001 3.273178 8 1 0 3.497516 0.584955 3.859080 9 6 0 0.819833 0.496487 4.514505 10 1 0 1.034333 0.233429 5.553406 11 1 0 1.104356 1.544947 4.374734 12 1 0 -0.262250 0.401032 4.384243 13 1 0 1.205346 -1.427215 3.668191 14 1 0 1.998377 -0.740374 1.484431 15 1 0 1.906747 0.964907 1.909427 16 8 0 -0.605384 1.327659 1.822316 17 1 0 -0.548952 1.498305 2.769643 18 1 0 -0.588089 -0.739516 2.026008 19 1 0 0.309493 -1.090843 -0.243448 20 1 0 -1.068831 0.026877 -0.304665 21 1 0 0.583294 0.654709 -0.423605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514790 0.000000 3 C 2.521415 1.528264 0.000000 4 C 3.883863 2.596165 1.531436 0.000000 5 C 4.994063 3.911461 2.502943 1.527236 0.000000 6 H 5.935436 4.753116 3.465670 2.177003 1.092918 7 H 4.997879 4.180687 2.722823 2.176587 1.092831 8 H 5.246344 4.212964 2.780456 2.165335 1.094403 9 C 4.585349 3.098031 2.557914 1.528918 2.504260 10 H 5.616919 4.129656 3.499813 2.170572 2.686331 11 H 4.767029 3.369586 2.789111 2.173457 2.819897 12 H 4.367163 2.860998 2.890345 2.189625 3.467847 13 H 4.050014 2.844505 2.134978 1.097603 2.140743 14 H 2.576775 2.144520 1.096123 2.137609 2.696981 15 H 2.898612 2.133223 1.097658 2.167164 2.720224 16 O 2.343499 1.436182 2.460661 3.297459 4.591970 17 H 3.193970 1.964543 2.590668 2.976427 4.265314 18 H 2.144637 1.100264 2.155942 2.688864 4.144618 19 H 1.091604 2.156200 2.805006 4.070796 5.056782 20 H 1.090871 2.151307 3.466417 4.712949 5.947159 21 H 1.092560 2.147120 2.734961 4.243331 5.136354 6 7 8 9 10 6 H 0.000000 7 H 1.769558 0.000000 8 H 1.768543 1.767755 0.000000 9 C 2.750362 3.466554 2.758150 0.000000 10 H 2.476435 3.708071 3.010246 1.092943 0.000000 11 H 3.190205 3.815401 2.629581 1.095335 1.764724 12 H 3.719070 4.325836 3.800718 1.094067 1.753899 13 H 2.483537 2.500028 3.056028 2.136703 2.518138 14 H 3.686478 2.456898 3.105297 3.478525 4.293510 15 H 3.748719 3.009996 2.544810 2.861334 3.817689 16 O 5.375155 5.097172 4.640453 3.157527 4.219839 17 H 4.914925 4.949971 4.288937 2.433466 3.443260 18 H 4.809040 4.429490 4.669748 3.114895 4.002676 19 H 5.973020 4.849560 5.459169 5.041645 5.990209 20 H 6.839005 6.022781 6.204816 5.197306 6.227596 21 H 6.163605 5.104826 5.180632 4.946304 6.008792 11 12 13 14 15 11 H 0.000000 12 H 1.782202 0.000000 13 H 3.056657 2.451337 0.000000 14 H 3.791545 3.849954 2.422696 0.000000 15 H 2.656692 3.338745 3.050814 1.759830 0.000000 16 O 3.079815 2.745878 3.778271 3.342230 2.539681 17 H 2.304760 1.973104 3.527551 3.626615 2.656114 18 H 3.687771 2.639752 2.527075 2.642558 3.023716 19 H 5.376504 4.895722 4.026986 2.441460 3.378195 20 H 5.378109 4.772465 4.803108 3.632809 3.825725 21 H 4.907962 4.888220 4.632942 2.754872 2.700146 16 17 18 19 20 16 O 0.000000 17 H 0.964226 0.000000 18 H 2.077259 2.358468 0.000000 19 H 3.309612 4.064398 2.465666 0.000000 20 H 2.535916 3.447716 2.500101 1.775619 0.000000 21 H 2.628684 3.491485 3.052312 1.776057 1.771394 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 2.509738 -0.861011 -0.119730 2 6 0 1.285799 0.014843 -0.291319 3 6 0 0.018344 -0.670419 0.218157 4 6 0 -1.303068 -0.164192 -0.367421 5 6 0 -2.470416 -0.935114 0.245300 6 1 0 -3.421001 -0.641726 -0.207229 7 1 0 -2.348193 -2.012680 0.110423 8 1 0 -2.533745 -0.736676 1.319697 9 6 0 -1.512905 1.338945 -0.182659 10 1 0 -2.504741 1.635804 -0.532889 11 1 0 -1.441321 1.613597 0.875264 12 1 0 -0.789641 1.929131 -0.753231 13 1 0 -1.285449 -0.369564 -1.445496 14 1 0 0.091279 -1.742174 0.000193 15 1 0 0.005677 -0.571378 1.311265 16 8 0 1.581136 1.217772 0.435564 17 1 0 0.806577 1.790837 0.398335 18 1 0 1.161233 0.256613 -1.357439 19 1 0 2.422499 -1.765385 -0.724790 20 1 0 3.407021 -0.319109 -0.421764 21 1 0 2.615763 -1.147788 0.929176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4301831 1.5044036 1.2228648 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 334.0961839225 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= 1.18D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001229 0.000371 -0.001183 Ang= -0.20 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) = -310.312377935 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.71644177D+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 = 0.4593792515D-01 E2= -0.1405124846D+00 alpha-beta T2 = 0.2773206385D+00 E2= -0.9001289885D+00 beta-beta T2 = 0.4593792515D-01 E2= -0.1405124846D+00 ANorm= 0.1170126698D+01 E2 = -0.1181153958D+01 EUMP2 = -0.31149353189252D+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=2.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.11D-04 Max=5.87D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-04 Max=1.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.12D-05 Max=4.98D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.93D-05 Max=2.34D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.53D-06 Max=4.77D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=1.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.46D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=1.08D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.56D-08 Max=3.11D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.41D-09 Max=7.67D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.27D-09 Max=2.28D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.44D-10 Max=4.24D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.31D-10 Max=9.46D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.82D-11 Max=4.26D-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. 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 0.000139555 -0.000381583 -0.000185054 2 6 0.000054321 0.000461810 -0.000105202 3 6 -0.000091381 -0.000041576 -0.000046846 4 6 -0.000124632 0.000013579 -0.000048410 5 6 0.000069773 -0.000023674 0.000020567 6 1 -0.000012085 -0.000015126 0.000061052 7 1 0.000032885 -0.000052341 -0.000056373 8 1 0.000016989 0.000098594 -0.000021064 9 6 0.000009995 -0.000018789 0.000053181 10 1 0.000050560 -0.000002756 0.000084004 11 1 0.000020407 0.000082535 0.000057154 12 1 -0.000023117 -0.000023948 -0.000013398 13 1 -0.000034581 -0.000112679 0.000029639 14 1 0.000036407 -0.000099971 -0.000021538 15 1 -0.000002941 0.000070547 -0.000058329 16 8 -0.000011951 0.000002248 0.000522625 17 1 -0.000128072 0.000126296 -0.000180168 18 1 -0.000021971 -0.000022137 -0.000027246 19 1 0.000062937 -0.000148380 -0.000169293 20 1 -0.000068172 0.000019858 0.000044914 21 1 0.000025075 0.000067496 0.000059784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522625 RMS 0.000123072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353033 RMS 0.000101140 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -6.97D-05 DEPred=-7.58D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.9333D+00 5.0172D-01 Trust test= 9.18D-01 RLast= 1.67D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00232 0.00255 0.00310 0.00339 Eigenvalues --- 0.00623 0.03359 0.03448 0.04413 0.04655 Eigenvalues --- 0.04816 0.04914 0.05174 0.05331 0.05473 Eigenvalues --- 0.05503 0.05533 0.05548 0.05665 0.07519 Eigenvalues --- 0.08817 0.12655 0.15506 0.15858 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16016 0.16036 Eigenvalues --- 0.16163 0.16369 0.16574 0.17154 0.18593 Eigenvalues --- 0.19882 0.26646 0.28232 0.28499 0.28889 Eigenvalues --- 0.29115 0.31540 0.31775 0.31863 0.31973 Eigenvalues --- 0.32095 0.32126 0.32135 0.32151 0.32160 Eigenvalues --- 0.32166 0.32186 0.32213 0.34769 0.37848 Eigenvalues --- 0.42667 0.59281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.31886828D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73824 0.51488 -0.20822 -0.07970 0.03480 Iteration 1 RMS(Cart)= 0.00277608 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86254 0.00029 -0.00002 0.00085 0.00083 2.86336 R2 2.06283 0.00020 0.00038 0.00006 0.00043 2.06327 R3 2.06145 0.00005 0.00013 -0.00003 0.00010 2.06155 R4 2.06464 0.00004 0.00004 0.00005 0.00009 2.06473 R5 2.88800 -0.00003 0.00037 -0.00061 -0.00024 2.88776 R6 2.71399 0.00024 0.00076 -0.00047 0.00029 2.71428 R7 2.07920 0.00002 -0.00008 0.00009 0.00001 2.07921 R8 2.89400 0.00017 0.00018 0.00008 0.00025 2.89425 R9 2.07137 0.00010 0.00014 0.00008 0.00022 2.07160 R10 2.07427 0.00007 0.00001 0.00012 0.00013 2.07441 R11 2.88606 0.00011 -0.00014 0.00051 0.00037 2.88643 R12 2.88924 0.00011 0.00047 -0.00031 0.00016 2.88940 R13 2.07417 0.00012 0.00019 0.00009 0.00028 2.07445 R14 2.06532 0.00006 0.00012 0.00001 0.00013 2.06545 R15 2.06515 0.00008 0.00018 0.00001 0.00018 2.06534 R16 2.06812 0.00010 0.00014 0.00007 0.00022 2.06834 R17 2.06536 0.00009 0.00025 -0.00004 0.00021 2.06558 R18 2.06988 0.00008 -0.00008 0.00019 0.00011 2.06999 R19 2.06749 0.00003 -0.00012 0.00018 0.00006 2.06755 R20 1.82212 -0.00016 -0.00001 -0.00024 -0.00025 1.82187 A1 1.93015 0.00022 0.00055 0.00070 0.00125 1.93140 A2 1.92412 -0.00011 -0.00001 -0.00051 -0.00052 1.92360 A3 1.91657 -0.00015 -0.00031 -0.00043 -0.00074 1.91584 A4 1.90057 -0.00002 -0.00011 0.00020 0.00009 1.90065 A5 1.89909 -0.00002 -0.00020 0.00018 -0.00002 1.89907 A6 1.89271 0.00008 0.00007 -0.00014 -0.00007 1.89264 A7 1.95312 -0.00027 -0.00024 -0.00048 -0.00072 1.95240 A8 1.83465 0.00027 0.00138 0.00065 0.00203 1.83668 A9 1.90529 -0.00003 -0.00071 -0.00006 -0.00078 1.90451 A10 1.95777 0.00006 0.00017 0.00029 0.00046 1.95823 A11 1.90462 0.00007 -0.00040 -0.00014 -0.00054 1.90408 A12 1.90673 -0.00010 -0.00017 -0.00024 -0.00041 1.90631 A13 2.02630 0.00028 -0.00020 0.00089 0.00069 2.02699 A14 1.89331 -0.00009 0.00003 -0.00043 -0.00040 1.89291 A15 1.87664 -0.00011 0.00009 -0.00030 -0.00021 1.87643 A16 1.88030 -0.00013 0.00030 -0.00093 -0.00064 1.87967 A17 1.91878 -0.00002 -0.00007 0.00044 0.00038 1.91916 A18 1.86191 0.00005 -0.00016 0.00029 0.00013 1.86204 A19 1.91693 -0.00012 -0.00003 -0.00042 -0.00045 1.91648 A20 1.97926 0.00022 -0.00038 0.00117 0.00079 1.98005 A21 1.87535 -0.00003 0.00022 -0.00009 0.00012 1.87548 A22 1.92078 -0.00009 -0.00017 -0.00017 -0.00035 1.92043 A23 1.88796 0.00005 -0.00011 0.00004 -0.00007 1.88789 A24 1.88058 -0.00004 0.00051 -0.00056 -0.00005 1.88053 A25 1.94248 -0.00002 -0.00019 0.00010 -0.00008 1.94240 A26 1.94199 -0.00001 0.00012 -0.00009 0.00003 1.94202 A27 1.92470 -0.00003 0.00020 -0.00031 -0.00011 1.92459 A28 1.88690 0.00002 -0.00011 0.00017 0.00006 1.88696 A29 1.88334 0.00002 -0.00004 0.00010 0.00006 1.88340 A30 1.88223 0.00002 0.00001 0.00004 0.00005 1.88228 A31 1.93142 -0.00003 0.00018 -0.00039 -0.00022 1.93120 A32 1.93293 0.00008 0.00005 0.00029 0.00034 1.93327 A33 1.95691 -0.00003 0.00030 -0.00035 -0.00005 1.95686 A34 1.87623 -0.00005 0.00020 -0.00034 -0.00014 1.87608 A35 1.86114 0.00003 -0.00019 0.00032 0.00013 1.86127 A36 1.90206 0.00000 -0.00055 0.00048 -0.00006 1.90199 A37 1.88922 0.00035 0.00073 0.00099 0.00172 1.89094 D1 1.11260 -0.00008 -0.00274 -0.00095 -0.00369 1.10891 D2 -3.04122 0.00001 -0.00178 -0.00045 -0.00224 -3.04346 D3 -0.99761 0.00002 -0.00160 -0.00042 -0.00202 -0.99964 D4 -3.06781 -0.00003 -0.00253 -0.00058 -0.00311 -3.07092 D5 -0.93845 0.00006 -0.00157 -0.00009 -0.00166 -0.94010 D6 1.10516 0.00006 -0.00139 -0.00005 -0.00144 1.10372 D7 -0.98346 -0.00010 -0.00265 -0.00134 -0.00398 -0.98744 D8 1.14591 -0.00001 -0.00168 -0.00084 -0.00253 1.14338 D9 -3.09367 0.00000 -0.00150 -0.00081 -0.00231 -3.09598 D10 -2.74182 0.00017 0.00180 -0.00102 0.00078 -2.74104 D11 -0.62264 0.00013 0.00207 -0.00195 0.00012 -0.62252 D12 1.38476 0.00009 0.00195 -0.00199 -0.00004 1.38472 D13 1.48420 -0.00003 0.00009 -0.00171 -0.00162 1.48258 D14 -2.67980 -0.00007 0.00037 -0.00265 -0.00228 -2.68209 D15 -0.67240 -0.00011 0.00025 -0.00269 -0.00244 -0.67484 D16 -0.63122 0.00002 0.00047 -0.00150 -0.00103 -0.63225 D17 1.48796 -0.00003 0.00074 -0.00244 -0.00169 1.48627 D18 -2.78783 -0.00007 0.00062 -0.00247 -0.00185 -2.78968 D19 -3.08553 0.00004 -0.01026 0.00313 -0.00714 -3.09267 D20 -0.95919 -0.00008 -0.00957 0.00313 -0.00644 -0.96563 D21 1.15502 -0.00002 -0.01008 0.00297 -0.00710 1.14792 D22 -3.13360 -0.00002 -0.00119 -0.00037 -0.00156 -3.13515 D23 -0.97652 -0.00007 -0.00171 -0.00007 -0.00178 -0.97830 D24 1.09978 -0.00001 -0.00116 -0.00013 -0.00130 1.09849 D25 1.02350 0.00000 -0.00132 0.00030 -0.00102 1.02248 D26 -3.10261 -0.00005 -0.00185 0.00060 -0.00125 -3.10385 D27 -1.02630 0.00001 -0.00130 0.00054 -0.00076 -1.02706 D28 -0.99906 0.00002 -0.00126 0.00025 -0.00102 -1.00007 D29 1.15802 -0.00003 -0.00179 0.00055 -0.00124 1.15678 D30 -3.04886 0.00004 -0.00124 0.00048 -0.00076 -3.04962 D31 -3.07189 0.00006 -0.00230 0.00084 -0.00146 -3.07335 D32 -0.96618 0.00007 -0.00249 0.00107 -0.00141 -0.96760 D33 1.12170 0.00006 -0.00226 0.00086 -0.00140 1.12030 D34 1.02038 -0.00007 -0.00167 -0.00024 -0.00190 1.01848 D35 3.12608 -0.00007 -0.00185 -0.00001 -0.00186 3.12423 D36 -1.06922 -0.00007 -0.00163 -0.00022 -0.00185 -1.07106 D37 -1.02996 0.00000 -0.00212 0.00052 -0.00160 -1.03156 D38 1.07574 0.00000 -0.00230 0.00075 -0.00155 1.07419 D39 -3.11956 0.00000 -0.00208 0.00053 -0.00155 -3.12110 D40 -3.05119 0.00005 -0.00084 0.00119 0.00035 -3.05084 D41 -0.97228 0.00003 -0.00044 0.00069 0.00025 -0.97203 D42 1.15645 0.00006 -0.00090 0.00128 0.00038 1.15683 D43 -0.89622 -0.00001 -0.00129 0.00136 0.00007 -0.89615 D44 1.18269 -0.00003 -0.00089 0.00086 -0.00003 1.18266 D45 -2.97176 0.00000 -0.00134 0.00144 0.00010 -2.97167 D46 1.15870 -0.00002 -0.00122 0.00098 -0.00024 1.15846 D47 -3.04557 -0.00004 -0.00082 0.00048 -0.00034 -3.04592 D48 -0.91684 -0.00001 -0.00128 0.00106 -0.00022 -0.91706 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.016367 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-3.056989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044070 -0.102052 0.050434 2 6 0 0.008621 0.057685 1.556296 3 6 0 1.440186 -0.012539 2.086288 4 6 0 1.596244 -0.407241 3.557873 5 6 0 3.076244 -0.423535 3.935203 6 1 0 3.220224 -0.769029 4.962104 7 1 0 3.647067 -1.079253 3.272867 8 1 0 3.498790 0.583047 3.856349 9 6 0 0.821364 0.497914 4.516051 10 1 0 1.036850 0.234069 5.554667 11 1 0 1.106993 1.546176 4.376589 12 1 0 -0.261019 0.403893 4.386952 13 1 0 1.203451 -1.426280 3.668941 14 1 0 1.997490 -0.740400 1.485143 15 1 0 1.906324 0.965392 1.909160 16 8 0 -0.607051 1.327699 1.822884 17 1 0 -0.557612 1.495796 2.770922 18 1 0 -0.588011 -0.739515 2.024372 19 1 0 0.314703 -1.090046 -0.244952 20 1 0 -1.067314 0.023550 -0.306375 21 1 0 0.582916 0.656719 -0.423849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515227 0.000000 3 C 2.521058 1.528137 0.000000 4 C 3.884058 2.596732 1.531570 0.000000 5 C 4.993110 3.911660 2.502816 1.527430 0.000000 6 H 5.935063 4.753670 3.465707 2.177169 1.092987 7 H 4.996347 4.180614 2.723264 2.176856 1.092929 8 H 5.244636 4.212781 2.779512 2.165511 1.094518 9 C 4.588101 3.100726 2.558760 1.529003 2.504185 10 H 5.619426 4.132231 3.500449 2.170572 2.685933 11 H 4.770453 3.372844 2.790356 2.173821 2.820024 12 H 4.371320 2.864468 2.891464 2.189688 3.467858 13 H 4.050121 2.844827 2.135297 1.097753 2.140968 14 H 2.575625 2.144202 1.096241 2.137336 2.695720 15 H 2.897989 2.133008 1.097729 2.167609 2.720787 16 O 2.345787 1.436334 2.461057 3.297683 4.592970 17 H 3.196545 1.965731 2.595187 2.979923 4.271335 18 H 2.144450 1.100269 2.155437 2.689424 4.144621 19 H 1.091834 2.157653 2.803999 4.070632 5.054111 20 H 1.090924 2.151359 3.466078 4.713018 5.946423 21 H 1.092607 2.147005 2.735619 4.244168 5.136630 6 7 8 9 10 6 H 0.000000 7 H 1.769733 0.000000 8 H 1.768729 1.767959 0.000000 9 C 2.749298 3.466635 2.758816 0.000000 10 H 2.474764 3.707378 3.011182 1.093056 0.000000 11 H 3.188847 3.816157 2.630391 1.095393 1.764770 12 H 3.718279 4.325973 3.801289 1.094102 1.754098 13 H 2.484275 2.499711 3.056320 2.136846 2.518030 14 H 3.685804 2.455989 3.102907 3.478951 4.293418 15 H 3.749002 3.011720 2.544343 2.862090 3.818447 16 O 5.375779 5.098371 4.641919 3.159440 4.221923 17 H 4.919630 4.956022 4.297169 2.437790 3.447246 18 H 4.809760 4.428323 4.669823 3.118658 4.006372 19 H 5.971476 4.845597 5.455118 5.044350 5.992524 20 H 6.838715 6.021007 6.204080 5.200761 6.230861 21 H 6.164142 5.105715 5.179561 4.948201 6.010602 11 12 13 14 15 11 H 0.000000 12 H 1.782239 0.000000 13 H 3.057051 2.451478 0.000000 14 H 3.792344 3.851073 2.422788 0.000000 15 H 2.657902 3.339478 3.051386 1.760065 0.000000 16 O 3.083356 2.747290 3.777598 3.342863 2.540819 17 H 2.313356 1.972758 3.527933 3.630750 2.663634 18 H 3.691929 2.645012 2.526972 2.641133 3.023523 19 H 5.379221 4.900800 4.027590 2.438699 3.376134 20 H 5.382950 4.777247 4.802241 3.631278 3.825988 21 H 4.910193 4.890803 4.634100 2.756304 2.699930 16 17 18 19 20 16 O 0.000000 17 H 0.964093 0.000000 18 H 2.077097 2.356878 0.000000 19 H 3.312260 4.067309 2.467305 0.000000 20 H 2.538975 3.449211 2.498876 1.775905 0.000000 21 H 2.629458 3.494484 3.051938 1.776268 1.771429 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 2.509767 -0.862340 -0.119117 2 6 0 1.286526 0.015223 -0.290811 3 6 0 0.018840 -0.669584 0.218320 4 6 0 -1.302896 -0.163828 -0.367283 5 6 0 -2.469521 -0.936901 0.244591 6 1 0 -3.420596 -0.643043 -0.206768 7 1 0 -2.346716 -2.014201 0.107337 8 1 0 -2.532221 -0.740702 1.319553 9 6 0 -1.515339 1.338872 -0.181243 10 1 0 -2.507734 1.634159 -0.531568 11 1 0 -1.444658 1.613069 0.876919 12 1 0 -0.792896 1.930753 -0.751165 13 1 0 -1.284906 -0.368227 -1.445689 14 1 0 0.091699 -1.741348 -0.000213 15 1 0 0.006439 -0.570933 1.311537 16 8 0 1.581277 1.219590 0.434226 17 1 0 0.809735 1.796093 0.391295 18 1 0 1.162255 0.255613 -1.357283 19 1 0 2.421193 -1.768785 -0.721293 20 1 0 3.407128 -0.321965 -0.423834 21 1 0 2.616801 -1.145854 0.930622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4257310 1.5042361 1.2221612 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 334.0303912150 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= 1.18D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 -0.000042 -0.000163 Ang= 0.02 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) = -310.312407503 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.71771203D+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 = 0.4593794871D-01 E2= -0.1405017006D+00 alpha-beta T2 = 0.2773440284D+00 E2= -0.9001235588D+00 beta-beta T2 = 0.4593794871D-01 E2= -0.1405017006D+00 ANorm= 0.1170136712D+01 E2 = -0.1181126960D+01 EUMP2 = -0.31149353446291D+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=2.38D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.11D-04 Max=5.88D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-04 Max=1.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.12D-05 Max=5.01D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.93D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.53D-06 Max=4.81D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=1.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.47D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=1.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.56D-08 Max=3.10D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.41D-09 Max=7.70D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.28D-09 Max=2.26D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.44D-10 Max=4.27D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.31D-10 Max=9.48D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.82D-11 Max=4.24D-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. 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 -0.000004852 -0.000016775 -0.000029324 2 6 0.000008975 0.000100463 0.000109710 3 6 0.000003024 -0.000007823 -0.000019851 4 6 -0.000052946 0.000021416 -0.000022952 5 6 0.000050945 -0.000016086 0.000006057 6 1 -0.000008670 -0.000006945 0.000013836 7 1 -0.000000756 -0.000007065 -0.000018527 8 1 -0.000010313 0.000024576 -0.000006872 9 6 0.000024931 0.000017177 0.000033631 10 1 0.000010153 -0.000005261 0.000014609 11 1 -0.000003767 0.000021342 0.000015001 12 1 -0.000007806 -0.000020736 0.000009598 13 1 -0.000003766 -0.000025649 0.000002761 14 1 0.000010861 -0.000026174 0.000004634 15 1 0.000010389 0.000022324 -0.000003201 16 8 0.000010155 -0.000082504 -0.000052677 17 1 0.000014819 -0.000021226 -0.000070381 18 1 -0.000039495 -0.000023221 -0.000018364 19 1 0.000001845 0.000003078 0.000025977 20 1 -0.000030169 0.000016125 -0.000001754 21 1 0.000016444 0.000032965 0.000008086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109710 RMS 0.000030551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132128 RMS 0.000033006 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -2.57D-06 DEPred=-3.06D-06 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 1.9333D+00 5.0445D-02 Trust test= 8.41D-01 RLast= 1.68D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00235 0.00258 0.00313 0.00338 Eigenvalues --- 0.00642 0.03362 0.03444 0.04618 0.04657 Eigenvalues --- 0.04881 0.04950 0.05188 0.05346 0.05495 Eigenvalues --- 0.05506 0.05524 0.05626 0.05668 0.07597 Eigenvalues --- 0.08843 0.12652 0.15356 0.15900 0.15981 Eigenvalues --- 0.15999 0.16000 0.16002 0.16014 0.16042 Eigenvalues --- 0.16175 0.16445 0.17106 0.17388 0.18781 Eigenvalues --- 0.20684 0.26296 0.28332 0.28511 0.28879 Eigenvalues --- 0.29396 0.31548 0.31719 0.31847 0.31936 Eigenvalues --- 0.32081 0.32127 0.32133 0.32151 0.32159 Eigenvalues --- 0.32169 0.32185 0.32529 0.34477 0.35539 Eigenvalues --- 0.44958 0.58972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.07152262D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13115 -0.05377 -0.17543 0.08837 0.00969 Iteration 1 RMS(Cart)= 0.00077676 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86336 -0.00001 0.00014 -0.00008 0.00006 2.86342 R2 2.06327 -0.00001 -0.00001 0.00001 0.00000 2.06326 R3 2.06155 0.00003 0.00002 0.00007 0.00009 2.06164 R4 2.06473 0.00003 0.00005 0.00002 0.00007 2.06480 R5 2.88776 0.00003 -0.00007 0.00009 0.00002 2.88778 R6 2.71428 -0.00013 -0.00020 -0.00009 -0.00029 2.71398 R7 2.07921 0.00003 0.00005 0.00004 0.00009 2.07930 R8 2.89425 0.00004 0.00004 0.00003 0.00007 2.89431 R9 2.07160 0.00002 0.00003 0.00003 0.00006 2.07166 R10 2.07441 0.00002 0.00004 0.00003 0.00007 2.07448 R11 2.88643 0.00003 0.00011 0.00005 0.00015 2.88658 R12 2.88940 0.00004 -0.00010 0.00025 0.00015 2.88955 R13 2.07445 0.00003 0.00002 0.00007 0.00009 2.07455 R14 2.06545 0.00001 0.00003 0.00000 0.00003 2.06548 R15 2.06534 0.00002 0.00002 0.00003 0.00005 2.06538 R16 2.06834 0.00002 0.00003 0.00004 0.00007 2.06841 R17 2.06558 0.00002 0.00000 0.00007 0.00006 2.06564 R18 2.06999 0.00002 0.00007 -0.00002 0.00005 2.07005 R19 2.06755 0.00001 0.00009 -0.00004 0.00005 2.06760 R20 1.82187 -0.00007 -0.00009 -0.00003 -0.00011 1.82176 A1 1.93140 -0.00003 -0.00001 0.00000 -0.00001 1.93139 A2 1.92360 0.00000 -0.00003 -0.00006 -0.00009 1.92351 A3 1.91584 -0.00003 0.00001 -0.00030 -0.00028 1.91555 A4 1.90065 0.00002 0.00004 0.00015 0.00018 1.90084 A5 1.89907 0.00003 0.00003 0.00015 0.00018 1.89925 A6 1.89264 0.00001 -0.00003 0.00006 0.00003 1.89267 A7 1.95240 -0.00002 -0.00002 -0.00018 -0.00020 1.95220 A8 1.83668 -0.00007 -0.00016 -0.00014 -0.00030 1.83638 A9 1.90451 0.00000 0.00010 -0.00031 -0.00021 1.90430 A10 1.95823 0.00007 0.00000 0.00035 0.00035 1.95858 A11 1.90408 0.00001 0.00013 0.00015 0.00029 1.90437 A12 1.90631 0.00000 -0.00005 0.00010 0.00005 1.90636 A13 2.02699 0.00013 0.00016 0.00022 0.00038 2.02738 A14 1.89291 -0.00003 -0.00007 -0.00003 -0.00010 1.89281 A15 1.87643 -0.00004 -0.00002 0.00002 0.00000 1.87643 A16 1.87967 -0.00006 -0.00023 -0.00013 -0.00037 1.87930 A17 1.91916 -0.00003 0.00010 -0.00006 0.00004 1.91920 A18 1.86204 0.00002 0.00005 -0.00004 0.00002 1.86206 A19 1.91648 -0.00006 -0.00005 -0.00027 -0.00032 1.91616 A20 1.98005 0.00010 0.00026 0.00026 0.00052 1.98057 A21 1.87548 -0.00001 -0.00002 -0.00004 -0.00006 1.87541 A22 1.92043 -0.00003 -0.00002 -0.00006 -0.00008 1.92035 A23 1.88789 0.00002 -0.00002 -0.00004 -0.00006 1.88783 A24 1.88053 -0.00002 -0.00016 0.00015 -0.00001 1.88052 A25 1.94240 -0.00001 0.00006 -0.00012 -0.00006 1.94234 A26 1.94202 -0.00001 -0.00004 0.00001 -0.00003 1.94199 A27 1.92459 -0.00002 -0.00007 -0.00010 -0.00017 1.92442 A28 1.88696 0.00001 0.00002 0.00010 0.00012 1.88708 A29 1.88340 0.00002 0.00003 0.00006 0.00010 1.88350 A30 1.88228 0.00001 0.00000 0.00006 0.00006 1.88234 A31 1.93120 -0.00002 -0.00007 -0.00005 -0.00012 1.93108 A32 1.93327 0.00003 0.00005 0.00023 0.00029 1.93355 A33 1.95686 -0.00001 -0.00015 0.00003 -0.00012 1.95674 A34 1.87608 -0.00001 -0.00009 -0.00005 -0.00015 1.87594 A35 1.86127 0.00000 0.00004 -0.00006 -0.00002 1.86125 A36 1.90199 0.00000 0.00022 -0.00011 0.00010 1.90210 A37 1.89094 -0.00003 -0.00006 0.00002 -0.00004 1.89090 D1 1.10891 -0.00001 0.00018 0.00009 0.00027 1.10918 D2 -3.04346 0.00002 0.00006 0.00033 0.00039 -3.04307 D3 -0.99964 -0.00001 -0.00004 0.00023 0.00019 -0.99945 D4 -3.07092 0.00000 0.00020 0.00024 0.00044 -3.07049 D5 -0.94010 0.00002 0.00007 0.00048 0.00055 -0.93955 D6 1.10372 -0.00001 -0.00002 0.00037 0.00035 1.10407 D7 -0.98744 -0.00001 0.00015 0.00009 0.00024 -0.98719 D8 1.14338 0.00002 0.00002 0.00033 0.00036 1.14374 D9 -3.09598 -0.00001 -0.00007 0.00023 0.00015 -3.09582 D10 -2.74104 0.00000 -0.00042 0.00010 -0.00032 -2.74136 D11 -0.62252 -0.00002 -0.00067 0.00006 -0.00061 -0.62313 D12 1.38472 -0.00003 -0.00065 0.00001 -0.00064 1.38408 D13 1.48258 0.00006 -0.00019 0.00016 -0.00003 1.48255 D14 -2.68209 0.00004 -0.00044 0.00012 -0.00033 -2.68241 D15 -0.67484 0.00003 -0.00042 0.00007 -0.00036 -0.67520 D16 -0.63225 0.00000 -0.00021 -0.00030 -0.00052 -0.63277 D17 1.48627 -0.00001 -0.00046 -0.00035 -0.00081 1.48546 D18 -2.78968 -0.00002 -0.00044 -0.00040 -0.00084 -2.79051 D19 -3.09267 0.00001 0.00074 0.00189 0.00263 -3.09004 D20 -0.96563 -0.00002 0.00060 0.00179 0.00239 -0.96324 D21 1.14792 0.00004 0.00073 0.00228 0.00301 1.15093 D22 -3.13515 -0.00001 -0.00100 0.00057 -0.00044 -3.13559 D23 -0.97830 -0.00002 -0.00089 0.00048 -0.00041 -0.97872 D24 1.09849 0.00000 -0.00094 0.00079 -0.00015 1.09833 D25 1.02248 -0.00001 -0.00084 0.00056 -0.00028 1.02220 D26 -3.10385 -0.00002 -0.00073 0.00047 -0.00026 -3.10411 D27 -1.02706 0.00001 -0.00078 0.00078 0.00000 -1.02706 D28 -1.00007 0.00001 -0.00083 0.00071 -0.00012 -1.00019 D29 1.15678 0.00000 -0.00072 0.00062 -0.00010 1.15668 D30 -3.04962 0.00003 -0.00077 0.00093 0.00016 -3.04946 D31 -3.07335 0.00003 0.00071 -0.00031 0.00041 -3.07294 D32 -0.96760 0.00004 0.00075 -0.00025 0.00049 -0.96710 D33 1.12030 0.00003 0.00068 -0.00024 0.00044 1.12073 D34 1.01848 -0.00003 0.00043 -0.00041 0.00002 1.01850 D35 3.12423 -0.00003 0.00047 -0.00036 0.00011 3.12434 D36 -1.07106 -0.00003 0.00040 -0.00034 0.00005 -1.07101 D37 -1.03156 0.00000 0.00065 -0.00053 0.00012 -1.03145 D38 1.07419 0.00000 0.00068 -0.00048 0.00020 1.07439 D39 -3.12110 0.00000 0.00061 -0.00046 0.00015 -3.12096 D40 -3.05084 0.00002 0.00011 -0.00003 0.00008 -3.05076 D41 -0.97203 0.00002 -0.00002 0.00002 0.00000 -0.97203 D42 1.15683 0.00004 0.00019 0.00007 0.00026 1.15709 D43 -0.89615 -0.00001 0.00020 -0.00023 -0.00003 -0.89618 D44 1.18266 -0.00001 0.00008 -0.00018 -0.00010 1.18256 D45 -2.97167 0.00000 0.00029 -0.00014 0.00015 -2.97152 D46 1.15846 -0.00001 0.00008 -0.00023 -0.00015 1.15831 D47 -3.04592 -0.00001 -0.00005 -0.00018 -0.00023 -3.04614 D48 -0.91706 0.00000 0.00017 -0.00014 0.00003 -0.91703 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002933 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-2.219918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043664 -0.102103 0.050153 2 6 0 0.008233 0.057429 1.556095 3 6 0 1.439663 -0.012592 2.086514 4 6 0 1.595920 -0.407047 3.558180 5 6 0 3.076187 -0.423468 3.934787 6 1 0 3.220607 -0.769162 4.961577 7 1 0 3.646651 -1.079046 3.271962 8 1 0 3.498571 0.583216 3.855872 9 6 0 0.821626 0.498070 4.516998 10 1 0 1.037738 0.233908 5.555437 11 1 0 1.107160 1.546428 4.377844 12 1 0 -0.260847 0.403974 4.388504 13 1 0 1.203155 -1.426133 3.669402 14 1 0 1.997053 -0.740744 1.485740 15 1 0 1.905882 0.965289 1.909080 16 8 0 -0.608001 1.327112 1.822120 17 1 0 -0.557081 1.496391 2.769809 18 1 0 -0.588606 -0.740037 2.023565 19 1 0 0.315221 -1.090075 -0.245164 20 1 0 -1.066760 0.023778 -0.307126 21 1 0 0.583683 0.656862 -0.423431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515258 0.000000 3 C 2.520921 1.528149 0.000000 4 C 3.884261 2.597081 1.531604 0.000000 5 C 4.992708 3.911749 2.502627 1.527512 0.000000 6 H 5.934857 4.753936 3.465566 2.177214 1.093004 7 H 4.995288 4.180174 2.722757 2.176925 1.092954 8 H 5.244101 4.212824 2.779338 2.165485 1.094554 9 C 4.589296 3.102050 2.559296 1.529084 2.504246 10 H 5.620542 4.133493 3.500819 2.170582 2.685875 11 H 4.771893 3.374467 2.791289 2.174121 2.820259 12 H 4.373166 2.866189 2.892131 2.189698 3.467898 13 H 4.050504 2.845147 2.135315 1.097802 2.141032 14 H 2.575519 2.144163 1.096274 2.137117 2.695000 15 H 2.897528 2.133044 1.097767 2.167698 2.720615 16 O 2.345421 1.436178 2.461227 3.298254 4.593597 17 H 3.196140 1.965526 2.594399 2.979936 4.271260 18 H 2.144360 1.100317 2.155694 2.690368 4.145322 19 H 1.091833 2.157670 2.803937 4.070889 5.053641 20 H 1.090972 2.151357 3.465977 4.713392 5.946248 21 H 1.092645 2.146855 2.735086 4.243790 5.135539 6 7 8 9 10 6 H 0.000000 7 H 1.769842 0.000000 8 H 1.768834 1.768047 0.000000 9 C 2.749298 3.466724 2.758691 0.000000 10 H 2.474618 3.707362 3.011019 1.093089 0.000000 11 H 3.188944 3.816426 2.630415 1.095422 1.764725 12 H 3.718223 4.326032 3.801191 1.094126 1.754132 13 H 2.484238 2.499821 3.056336 2.136946 2.517980 14 H 3.685015 2.454834 3.102411 3.479197 4.293328 15 H 3.748941 3.011150 2.544138 2.862715 3.818967 16 O 5.376690 5.098401 4.642571 3.161251 4.223885 17 H 4.920112 4.955440 4.296712 2.439292 3.449208 18 H 4.810703 4.428411 4.670478 3.120716 4.008452 19 H 5.971131 4.844452 5.454550 5.045476 5.993491 20 H 6.838823 6.020161 6.203691 5.202223 6.232393 21 H 6.163216 5.104026 5.178266 4.948704 6.010983 11 12 13 14 15 11 H 0.000000 12 H 1.782347 0.000000 13 H 3.057323 2.451468 0.000000 14 H 3.793064 3.851562 2.422481 0.000000 15 H 2.659036 3.340259 3.051468 1.760135 0.000000 16 O 3.085709 2.749368 3.777974 3.342975 2.541276 17 H 2.314730 1.975172 3.528291 3.630042 2.662538 18 H 3.694073 2.647475 2.527828 2.641001 3.023857 19 H 5.380568 4.902542 4.028050 2.438569 3.375721 20 H 5.384546 4.779434 4.802867 3.631227 3.825521 21 H 4.910967 4.892025 4.633994 2.756058 2.698879 16 17 18 19 20 16 O 0.000000 17 H 0.964034 0.000000 18 H 2.077031 2.357856 0.000000 19 H 3.311917 4.067035 2.467096 0.000000 20 H 2.538273 3.449042 2.498833 1.776058 0.000000 21 H 2.629039 3.493269 3.051783 1.776412 1.771520 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 2.509778 -0.862390 -0.118865 2 6 0 1.286762 0.015450 -0.291014 3 6 0 0.018944 -0.669228 0.217995 4 6 0 -1.303019 -0.163565 -0.367266 5 6 0 -2.469112 -0.937577 0.244639 6 1 0 -3.420420 -0.644263 -0.206626 7 1 0 -2.345500 -2.014795 0.107269 8 1 0 -2.531713 -0.741437 1.319654 9 6 0 -1.516586 1.339016 -0.180881 10 1 0 -2.509285 1.633517 -0.531109 11 1 0 -1.446155 1.613337 0.877295 12 1 0 -0.794677 1.931468 -0.750934 13 1 0 -1.285119 -0.367744 -1.445765 14 1 0 0.091608 -1.740946 -0.000998 15 1 0 0.006696 -0.571004 1.311290 16 8 0 1.582031 1.219641 0.433796 17 1 0 0.809950 1.795459 0.392734 18 1 0 1.163048 0.255657 -1.357641 19 1 0 2.421254 -1.768777 -0.721131 20 1 0 3.407378 -0.322024 -0.423064 21 1 0 2.616091 -1.145806 0.931015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4252745 1.5039187 1.2218776 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 334.0111598135 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= 1.18D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000025 -0.000061 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -310.312417793 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 0.71992110D+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 = 0.4593743011D-01 E2= -0.1404986134D+00 alpha-beta T2 = 0.2773479190D+00 E2= -0.9001197100D+00 beta-beta T2 = 0.4593743011D-01 E2= -0.1404986134D+00 ANorm= 0.1170137932D+01 E2 = -0.1181116937D+01 EUMP2 = -0.31149353472925D+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=2.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.11D-04 Max=5.88D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-04 Max=1.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.12D-05 Max=5.01D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.93D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.53D-06 Max=4.80D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=1.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.46D-07 Max=2.51D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.00D-07 Max=1.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.56D-08 Max=3.11D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.41D-09 Max=7.69D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.27D-09 Max=2.26D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.43D-10 Max=4.26D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.31D-10 Max=9.43D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.82D-11 Max=4.24D-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. 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 0.000003569 0.000001203 -0.000026619 2 6 -0.000005500 0.000002648 0.000028642 3 6 -0.000015832 0.000004904 0.000002500 4 6 -0.000016856 0.000007108 0.000002645 5 6 0.000018595 -0.000002338 0.000003949 6 1 0.000000322 -0.000000559 -0.000000674 7 1 -0.000005522 0.000003406 0.000000468 8 1 -0.000005800 -0.000002544 0.000000401 9 6 0.000007895 -0.000011175 -0.000000159 10 1 0.000005170 -0.000004525 -0.000006325 11 1 -0.000006610 -0.000000532 -0.000007893 12 1 0.000002944 0.000005648 -0.000001919 13 1 -0.000000659 0.000008407 0.000003843 14 1 -0.000005819 0.000002054 -0.000000214 15 1 0.000003652 0.000004032 0.000001039 16 8 0.000020542 -0.000023874 -0.000022241 17 1 0.000001815 -0.000004604 0.000010354 18 1 -0.000001482 -0.000002728 0.000006274 19 1 -0.000003246 0.000008705 0.000008954 20 1 0.000003414 0.000001844 0.000001216 21 1 -0.000000591 0.000002921 -0.000004243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028642 RMS 0.000009006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036971 RMS 0.000006412 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -2.66D-07 DEPred=-2.22D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.35D-03 DXMaxT set to 1.15D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00217 0.00234 0.00249 0.00311 0.00339 Eigenvalues --- 0.00634 0.03355 0.03448 0.04598 0.04668 Eigenvalues --- 0.04876 0.04984 0.05176 0.05349 0.05495 Eigenvalues --- 0.05503 0.05532 0.05617 0.05695 0.07669 Eigenvalues --- 0.08851 0.12725 0.14719 0.15862 0.15997 Eigenvalues --- 0.16000 0.16001 0.16007 0.16041 0.16072 Eigenvalues --- 0.16287 0.16439 0.17088 0.17522 0.18615 Eigenvalues --- 0.20660 0.24818 0.28299 0.28524 0.29059 Eigenvalues --- 0.29238 0.31513 0.31798 0.31882 0.32005 Eigenvalues --- 0.32076 0.32124 0.32138 0.32145 0.32165 Eigenvalues --- 0.32172 0.32233 0.32547 0.34136 0.35377 Eigenvalues --- 0.43809 0.59164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.76226383D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94180 0.09844 -0.01926 -0.04002 0.01903 Iteration 1 RMS(Cart)= 0.00061409 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86342 0.00002 0.00003 0.00005 0.00008 2.86350 R2 2.06326 -0.00001 -0.00001 -0.00002 -0.00003 2.06324 R3 2.06164 0.00000 -0.00001 0.00001 0.00000 2.06164 R4 2.06480 0.00000 -0.00001 0.00002 0.00001 2.06482 R5 2.88778 -0.00002 -0.00004 -0.00004 -0.00008 2.88771 R6 2.71398 -0.00004 -0.00005 -0.00005 -0.00011 2.71388 R7 2.07930 0.00001 0.00000 0.00002 0.00002 2.07932 R8 2.89431 -0.00001 0.00000 -0.00001 -0.00001 2.89430 R9 2.07166 0.00000 -0.00001 0.00001 0.00000 2.07166 R10 2.07448 0.00000 0.00000 0.00002 0.00002 2.07450 R11 2.88658 0.00001 0.00002 0.00003 0.00005 2.88663 R12 2.88955 -0.00002 -0.00004 -0.00002 -0.00006 2.88949 R13 2.07455 -0.00001 -0.00001 0.00000 -0.00001 2.07453 R14 2.06548 0.00000 -0.00001 0.00001 0.00000 2.06548 R15 2.06538 -0.00001 -0.00001 0.00000 -0.00001 2.06537 R16 2.06841 0.00000 -0.00001 0.00000 -0.00001 2.06840 R17 2.06564 0.00000 -0.00001 0.00001 -0.00001 2.06563 R18 2.07005 0.00000 0.00001 -0.00001 0.00000 2.07004 R19 2.06760 0.00000 0.00000 -0.00001 -0.00001 2.06759 R20 1.82176 0.00001 0.00000 0.00000 0.00000 1.82176 A1 1.93139 -0.00001 0.00000 -0.00003 -0.00003 1.93136 A2 1.92351 0.00000 -0.00001 -0.00001 -0.00002 1.92349 A3 1.91555 0.00001 0.00002 -0.00003 0.00000 1.91555 A4 1.90084 0.00000 -0.00001 0.00004 0.00003 1.90087 A5 1.89925 0.00000 0.00000 0.00003 0.00004 1.89929 A6 1.89267 0.00000 -0.00001 0.00000 -0.00002 1.89265 A7 1.95220 0.00000 0.00000 -0.00007 -0.00008 1.95212 A8 1.83638 0.00000 0.00000 -0.00004 -0.00004 1.83634 A9 1.90430 0.00001 0.00003 0.00004 0.00006 1.90436 A10 1.95858 -0.00001 0.00001 -0.00005 -0.00005 1.95853 A11 1.90437 0.00000 -0.00002 0.00007 0.00005 1.90441 A12 1.90636 0.00000 -0.00001 0.00006 0.00006 1.90642 A13 2.02738 0.00001 0.00004 0.00008 0.00012 2.02750 A14 1.89281 -0.00001 -0.00004 -0.00005 -0.00009 1.89273 A15 1.87643 0.00000 0.00001 0.00000 0.00001 1.87644 A16 1.87930 0.00000 -0.00003 0.00000 -0.00003 1.87927 A17 1.91920 -0.00001 0.00001 -0.00005 -0.00003 1.91917 A18 1.86206 0.00000 0.00001 0.00000 0.00001 1.86206 A19 1.91616 0.00000 0.00000 -0.00008 -0.00008 1.91608 A20 1.98057 0.00000 0.00004 0.00004 0.00007 1.98064 A21 1.87541 0.00000 -0.00001 0.00006 0.00005 1.87546 A22 1.92035 0.00000 0.00000 -0.00003 -0.00004 1.92031 A23 1.88783 0.00000 0.00001 -0.00001 0.00000 1.88783 A24 1.88052 0.00000 -0.00003 0.00003 -0.00001 1.88051 A25 1.94234 0.00000 0.00001 0.00000 0.00001 1.94235 A26 1.94199 0.00000 0.00000 -0.00002 -0.00003 1.94197 A27 1.92442 -0.00001 0.00000 -0.00005 -0.00006 1.92436 A28 1.88708 0.00000 0.00000 0.00003 0.00003 1.88711 A29 1.88350 0.00000 0.00000 0.00002 0.00002 1.88352 A30 1.88234 0.00000 0.00000 0.00003 0.00002 1.88236 A31 1.93108 -0.00001 -0.00002 -0.00006 -0.00007 1.93101 A32 1.93355 0.00000 -0.00001 0.00002 0.00001 1.93357 A33 1.95674 0.00000 0.00000 0.00003 0.00003 1.95677 A34 1.87594 0.00001 -0.00003 0.00009 0.00006 1.87600 A35 1.86125 0.00001 0.00003 0.00002 0.00005 1.86130 A36 1.90210 0.00000 0.00003 -0.00011 -0.00008 1.90202 A37 1.89090 -0.00001 0.00001 -0.00002 -0.00001 1.89089 D1 1.10918 0.00000 0.00008 -0.00003 0.00004 1.10922 D2 -3.04307 0.00000 0.00008 -0.00016 -0.00008 -3.04315 D3 -0.99945 0.00000 0.00009 -0.00009 -0.00001 -0.99946 D4 -3.07049 0.00000 0.00006 -0.00001 0.00005 -3.07044 D5 -0.93955 0.00000 0.00006 -0.00014 -0.00007 -0.93963 D6 1.10407 0.00000 0.00007 -0.00007 0.00000 1.10407 D7 -0.98719 0.00000 0.00005 -0.00004 0.00002 -0.98718 D8 1.14374 0.00000 0.00005 -0.00017 -0.00011 1.14363 D9 -3.09582 0.00000 0.00006 -0.00010 -0.00003 -3.09586 D10 -2.74136 -0.00001 -0.00024 -0.00053 -0.00077 -2.74212 D11 -0.62313 0.00000 -0.00028 -0.00051 -0.00079 -0.62392 D12 1.38408 -0.00001 -0.00029 -0.00053 -0.00082 1.38326 D13 1.48255 0.00000 -0.00023 -0.00040 -0.00063 1.48192 D14 -2.68241 0.00000 -0.00028 -0.00037 -0.00065 -2.68307 D15 -0.67520 0.00000 -0.00028 -0.00040 -0.00068 -0.67588 D16 -0.63277 0.00000 -0.00022 -0.00049 -0.00071 -0.63347 D17 1.48546 0.00000 -0.00026 -0.00047 -0.00073 1.48473 D18 -2.79051 0.00000 -0.00027 -0.00049 -0.00076 -2.79127 D19 -3.09004 0.00000 0.00062 -0.00103 -0.00042 -3.09045 D20 -0.96324 0.00000 0.00061 -0.00118 -0.00056 -0.96380 D21 1.15093 0.00000 0.00059 -0.00108 -0.00050 1.15043 D22 -3.13559 0.00000 -0.00025 -0.00004 -0.00029 -3.13588 D23 -0.97872 0.00000 -0.00023 -0.00011 -0.00034 -0.97906 D24 1.09833 0.00000 -0.00026 -0.00002 -0.00027 1.09806 D25 1.02220 0.00000 -0.00020 -0.00003 -0.00024 1.02196 D26 -3.10411 0.00000 -0.00018 -0.00011 -0.00029 -3.10440 D27 -1.02706 0.00000 -0.00021 -0.00001 -0.00022 -1.02728 D28 -1.00019 0.00000 -0.00021 -0.00001 -0.00021 -1.00041 D29 1.15668 0.00000 -0.00018 -0.00008 -0.00027 1.15641 D30 -3.04946 0.00000 -0.00021 0.00001 -0.00020 -3.04965 D31 -3.07294 0.00000 0.00006 0.00022 0.00029 -3.07265 D32 -0.96710 0.00000 0.00007 0.00025 0.00032 -0.96679 D33 1.12073 0.00000 0.00006 0.00023 0.00029 1.12102 D34 1.01850 0.00000 0.00002 0.00025 0.00027 1.01877 D35 3.12434 0.00000 0.00003 0.00028 0.00030 3.12464 D36 -1.07101 0.00000 0.00002 0.00026 0.00028 -1.07073 D37 -1.03145 0.00000 0.00006 0.00024 0.00030 -1.03114 D38 1.07439 0.00000 0.00006 0.00027 0.00033 1.07472 D39 -3.12096 0.00000 0.00005 0.00025 0.00031 -3.12065 D40 -3.05076 0.00000 -0.00003 0.00067 0.00064 -3.05012 D41 -0.97203 0.00000 -0.00008 0.00076 0.00068 -0.97134 D42 1.15709 0.00000 -0.00005 0.00066 0.00061 1.15770 D43 -0.89618 0.00000 0.00000 0.00057 0.00057 -0.89561 D44 1.18256 0.00000 -0.00005 0.00066 0.00061 1.18316 D45 -2.97152 0.00000 -0.00003 0.00056 0.00054 -2.97098 D46 1.15831 0.00000 -0.00001 0.00056 0.00054 1.15885 D47 -3.04614 0.00000 -0.00007 0.00065 0.00058 -3.04556 D48 -0.91703 0.00000 -0.00004 0.00055 0.00051 -0.91652 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002275 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-2.343169D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043378 -0.101743 0.049948 2 6 0 0.008146 0.057072 1.556021 3 6 0 1.439479 -0.012848 2.086597 4 6 0 1.595751 -0.406960 3.558346 5 6 0 3.076097 -0.423640 3.934736 6 1 0 3.220625 -0.769371 4.961499 7 1 0 3.646326 -1.079287 3.271787 8 1 0 3.498585 0.582991 3.855758 9 6 0 0.821884 0.498577 4.517064 10 1 0 1.038609 0.234933 5.555505 11 1 0 1.107206 1.546895 4.377185 12 1 0 -0.260645 0.404354 4.389185 13 1 0 1.202758 -1.425913 3.669915 14 1 0 1.996839 -0.741175 1.486010 15 1 0 1.905763 0.964975 1.908951 16 8 0 -0.608305 1.326502 1.822445 17 1 0 -0.557980 1.495187 2.770271 18 1 0 -0.588623 -0.740728 2.023038 19 1 0 0.315787 -1.089487 -0.245735 20 1 0 -1.066426 0.024103 -0.307478 21 1 0 0.583894 0.657612 -0.423127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515300 0.000000 3 C 2.520855 1.528108 0.000000 4 C 3.884426 2.597137 1.531597 0.000000 5 C 4.992627 3.911737 2.502575 1.527538 0.000000 6 H 5.934878 4.753978 3.465525 2.177244 1.093005 7 H 4.994973 4.179894 2.722524 2.176924 1.092948 8 H 5.243907 4.212902 2.779366 2.165464 1.094550 9 C 4.589575 3.102397 2.559326 1.529054 2.504210 10 H 5.620961 4.133927 3.500773 2.170501 2.685511 11 H 4.771461 3.374384 2.791056 2.174102 2.820514 12 H 4.374050 2.866996 2.892471 2.189686 3.467844 13 H 4.050981 2.845152 2.135342 1.097797 2.141047 14 H 2.575584 2.144062 1.096273 2.137089 2.694788 15 H 2.897056 2.133025 1.097779 2.167676 2.720614 16 O 2.345373 1.436121 2.461109 3.297894 4.593429 17 H 3.196116 1.965470 2.594498 2.979561 4.271345 18 H 2.144453 1.100328 2.155701 2.690736 4.145516 19 H 1.091817 2.157676 2.803856 4.071263 5.053613 20 H 1.090971 2.151377 3.465909 4.713555 5.946204 21 H 1.092653 2.146896 2.735006 4.243736 5.135285 6 7 8 9 10 6 H 0.000000 7 H 1.769857 0.000000 8 H 1.768844 1.768054 0.000000 9 C 2.749395 3.466676 2.758475 0.000000 10 H 2.474402 3.707119 3.010277 1.093086 0.000000 11 H 3.189522 3.816525 2.630531 1.095420 1.764763 12 H 3.718119 4.325989 3.801088 1.094120 1.754156 13 H 2.484154 2.499936 3.056314 2.136911 2.518095 14 H 3.684762 2.454409 3.102316 3.479195 4.293225 15 H 3.748982 3.010962 2.544220 2.862617 3.818674 16 O 5.376527 5.098068 4.642598 3.160993 4.223693 17 H 4.920117 4.955363 4.297221 2.438964 3.448893 18 H 4.811002 4.428181 4.670799 3.121790 4.009753 19 H 5.971251 4.844126 5.454322 5.046022 5.994242 20 H 6.838898 6.019853 6.203565 5.202600 6.232992 21 H 6.163021 5.103695 5.177823 4.948477 6.010779 11 12 13 14 15 11 H 0.000000 12 H 1.782291 0.000000 13 H 3.057278 2.451280 0.000000 14 H 3.792836 3.851868 2.422575 0.000000 15 H 2.658666 3.340536 3.051485 1.760149 0.000000 16 O 3.085166 2.749433 3.777418 3.342941 2.541402 17 H 2.314669 1.974641 3.527376 3.630116 2.663273 18 H 3.694734 2.649044 2.527989 2.640646 3.023971 19 H 5.380357 4.903704 4.028922 2.438483 3.375131 20 H 5.384203 4.780430 4.803269 3.631231 3.825141 21 H 4.909956 4.892415 4.634335 2.756415 2.698221 16 17 18 19 20 16 O 0.000000 17 H 0.964034 0.000000 18 H 2.077033 2.357671 0.000000 19 H 3.311845 4.066976 2.467168 0.000000 20 H 2.538245 3.448934 2.498913 1.776065 0.000000 21 H 2.628943 3.493307 3.051864 1.776430 1.771515 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 2.509909 -0.862310 -0.118294 2 6 0 1.286853 0.015394 -0.291232 3 6 0 0.019018 -0.669221 0.217700 4 6 0 -1.303005 -0.163411 -0.367280 5 6 0 -2.468953 -0.937864 0.244405 6 1 0 -3.420318 -0.644699 -0.206838 7 1 0 -2.345023 -2.015012 0.106820 8 1 0 -2.531615 -0.741935 1.319451 9 6 0 -1.516815 1.339020 -0.180213 10 1 0 -2.509824 1.633330 -0.529714 11 1 0 -1.445733 1.612992 0.878008 12 1 0 -0.795416 1.931879 -0.750476 13 1 0 -1.285189 -0.367104 -1.445867 14 1 0 0.091621 -1.740885 -0.001570 15 1 0 0.006860 -0.571263 1.311032 16 8 0 1.581782 1.219789 0.433263 17 1 0 0.809821 1.795710 0.391401 18 1 0 1.163432 0.255196 -1.357996 19 1 0 2.421633 -1.768931 -0.720217 20 1 0 3.407559 -0.321981 -0.422407 21 1 0 2.615896 -1.145260 0.931752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4254297 1.5039940 1.2218473 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 334.0138278856 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= 1.18D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000000 -0.000039 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) = -310.312419234 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.72122790D+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 = 0.4593716400D-01 E2= -0.1404986626D+00 alpha-beta T2 = 0.2773458436D+00 E2= -0.9001181900D+00 beta-beta T2 = 0.4593716400D-01 E2= -0.1404986626D+00 ANorm= 0.1170136817D+01 E2 = -0.1181115515D+01 EUMP2 = -0.31149353474977D+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=2.38D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.11D-04 Max=5.88D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-04 Max=1.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.12D-05 Max=5.01D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.93D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.53D-06 Max=4.80D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=1.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.46D-07 Max=2.51D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=1.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.56D-08 Max=3.10D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.41D-09 Max=7.68D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.27D-09 Max=2.26D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.43D-10 Max=4.27D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.31D-10 Max=9.45D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.82D-11 Max=4.24D-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. 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 -0.000001207 0.000003286 -0.000003066 2 6 0.000001432 -0.000001775 0.000001799 3 6 -0.000000162 -0.000001242 0.000001276 4 6 0.000001780 -0.000004158 -0.000003516 5 6 0.000003369 0.000000691 0.000002065 6 1 0.000000050 0.000000857 -0.000001761 7 1 -0.000001692 0.000001155 0.000001433 8 1 -0.000000524 -0.000002037 0.000000522 9 6 0.000006042 0.000003018 0.000001133 10 1 -0.000003506 0.000000099 -0.000002410 11 1 -0.000000449 -0.000002655 -0.000001590 12 1 -0.000003108 -0.000001108 0.000002821 13 1 0.000000635 0.000003424 -0.000000066 14 1 -0.000001689 0.000000646 -0.000000111 15 1 -0.000001344 -0.000001506 0.000001566 16 8 -0.000003427 0.000001441 -0.000008260 17 1 0.000001079 0.000000549 0.000005451 18 1 0.000002310 0.000000887 0.000000228 19 1 -0.000000692 0.000001448 0.000001018 20 1 0.000002839 -0.000000621 0.000000449 21 1 -0.000001735 -0.000002401 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008260 RMS 0.000002370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005511 RMS 0.000001428 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -2.05D-08 DEPred=-2.34D-08 R= 8.76D-01 Trust test= 8.76D-01 RLast= 3.19D-03 DXMaxT set to 1.15D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00236 0.00248 0.00310 0.00342 Eigenvalues --- 0.00664 0.03357 0.03446 0.04622 0.04674 Eigenvalues --- 0.04891 0.04964 0.05227 0.05349 0.05496 Eigenvalues --- 0.05501 0.05540 0.05599 0.05679 0.07667 Eigenvalues --- 0.08852 0.12701 0.14863 0.15909 0.15995 Eigenvalues --- 0.15999 0.16000 0.16002 0.16037 0.16084 Eigenvalues --- 0.16251 0.16658 0.17115 0.17379 0.18551 Eigenvalues --- 0.20644 0.23921 0.28286 0.28523 0.29146 Eigenvalues --- 0.29194 0.31666 0.31788 0.31870 0.32019 Eigenvalues --- 0.32069 0.32128 0.32139 0.32141 0.32163 Eigenvalues --- 0.32172 0.32515 0.32548 0.34186 0.35447 Eigenvalues --- 0.43934 0.59119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.51150081D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93814 0.05767 -0.00052 0.00529 -0.00058 Iteration 1 RMS(Cart)= 0.00005116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86350 0.00000 -0.00001 0.00001 0.00000 2.86351 R2 2.06324 0.00000 0.00000 0.00000 0.00000 2.06323 R3 2.06164 0.00000 0.00000 -0.00001 -0.00001 2.06163 R4 2.06482 0.00000 0.00000 -0.00001 -0.00001 2.06481 R5 2.88771 0.00000 0.00000 0.00000 0.00000 2.88771 R6 2.71388 0.00000 0.00000 0.00000 0.00001 2.71388 R7 2.07932 0.00000 0.00000 0.00000 -0.00001 2.07931 R8 2.89430 0.00000 0.00000 0.00000 0.00000 2.89430 R9 2.07166 0.00000 0.00000 0.00000 0.00000 2.07165 R10 2.07450 0.00000 0.00000 0.00000 -0.00001 2.07450 R11 2.88663 0.00000 -0.00001 0.00001 0.00001 2.88663 R12 2.88949 0.00000 0.00000 0.00000 0.00000 2.88949 R13 2.07453 0.00000 0.00000 -0.00001 -0.00001 2.07452 R14 2.06548 0.00000 0.00000 0.00000 -0.00001 2.06548 R15 2.06537 0.00000 0.00000 0.00000 -0.00001 2.06537 R16 2.06840 0.00000 0.00000 0.00000 -0.00001 2.06839 R17 2.06563 0.00000 0.00000 -0.00001 -0.00001 2.06562 R18 2.07004 0.00000 0.00000 0.00000 -0.00001 2.07004 R19 2.06759 0.00000 0.00000 0.00001 0.00001 2.06760 R20 1.82176 0.00001 0.00000 0.00001 0.00001 1.82177 A1 1.93136 0.00000 0.00000 0.00000 -0.00001 1.93135 A2 1.92349 0.00000 0.00000 0.00000 0.00000 1.92349 A3 1.91555 0.00000 0.00001 0.00000 0.00000 1.91555 A4 1.90087 0.00000 0.00000 0.00000 0.00000 1.90087 A5 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A6 1.89265 0.00000 0.00000 0.00000 0.00000 1.89265 A7 1.95212 0.00000 0.00001 0.00000 0.00001 1.95213 A8 1.83634 0.00000 -0.00001 0.00000 -0.00001 1.83633 A9 1.90436 0.00000 0.00000 0.00001 0.00001 1.90437 A10 1.95853 0.00000 0.00000 0.00001 0.00001 1.95855 A11 1.90441 0.00000 0.00000 -0.00001 -0.00002 1.90440 A12 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A13 2.02750 0.00000 -0.00001 0.00001 0.00000 2.02750 A14 1.89273 0.00000 0.00000 -0.00001 0.00000 1.89272 A15 1.87644 0.00000 0.00000 -0.00001 0.00000 1.87644 A16 1.87927 0.00000 0.00001 0.00000 0.00001 1.87928 A17 1.91917 0.00000 0.00000 -0.00001 -0.00001 1.91916 A18 1.86206 0.00000 0.00000 0.00001 0.00001 1.86207 A19 1.91608 0.00000 0.00001 0.00001 0.00002 1.91610 A20 1.98064 0.00000 -0.00001 -0.00001 -0.00002 1.98062 A21 1.87546 0.00000 0.00000 0.00001 0.00000 1.87547 A22 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A23 1.88783 0.00000 0.00000 0.00000 0.00001 1.88783 A24 1.88051 0.00000 0.00000 -0.00001 -0.00001 1.88051 A25 1.94235 0.00000 0.00000 0.00000 0.00000 1.94236 A26 1.94197 0.00000 0.00000 -0.00001 -0.00001 1.94196 A27 1.92436 0.00000 0.00000 0.00000 0.00000 1.92437 A28 1.88711 0.00000 0.00000 0.00000 0.00000 1.88711 A29 1.88352 0.00000 0.00000 0.00000 0.00000 1.88351 A30 1.88236 0.00000 0.00000 0.00000 0.00000 1.88236 A31 1.93101 0.00000 0.00000 0.00001 0.00001 1.93102 A32 1.93357 0.00000 0.00000 -0.00001 -0.00001 1.93355 A33 1.95677 0.00000 0.00000 0.00000 0.00000 1.95678 A34 1.87600 0.00000 0.00000 0.00001 0.00001 1.87601 A35 1.86130 0.00000 0.00000 -0.00002 -0.00002 1.86127 A36 1.90202 0.00000 0.00000 0.00000 0.00001 1.90203 A37 1.89089 0.00000 -0.00001 0.00000 -0.00001 1.89088 D1 1.10922 0.00000 0.00002 -0.00001 0.00001 1.10923 D2 -3.04315 0.00000 0.00002 0.00000 0.00002 -3.04313 D3 -0.99946 0.00000 0.00002 0.00000 0.00002 -0.99944 D4 -3.07044 0.00000 0.00002 -0.00001 0.00000 -3.07043 D5 -0.93963 0.00000 0.00002 0.00000 0.00002 -0.93961 D6 1.10407 0.00000 0.00001 0.00000 0.00001 1.10408 D7 -0.98718 0.00000 0.00002 -0.00001 0.00001 -0.98717 D8 1.14363 0.00000 0.00002 0.00000 0.00002 1.14365 D9 -3.09586 0.00000 0.00002 0.00000 0.00002 -3.09584 D10 -2.74212 0.00000 0.00003 0.00003 0.00005 -2.74207 D11 -0.62392 0.00000 0.00003 0.00003 0.00006 -0.62386 D12 1.38326 0.00000 0.00003 0.00003 0.00007 1.38333 D13 1.48192 0.00000 0.00003 0.00002 0.00005 1.48197 D14 -2.68307 0.00000 0.00004 0.00003 0.00006 -2.68300 D15 -0.67588 0.00000 0.00004 0.00003 0.00007 -0.67581 D16 -0.63347 0.00000 0.00003 0.00002 0.00005 -0.63342 D17 1.48473 0.00000 0.00004 0.00003 0.00007 1.48480 D18 -2.79127 0.00000 0.00004 0.00003 0.00007 -2.79120 D19 -3.09045 0.00000 0.00009 -0.00002 0.00007 -3.09038 D20 -0.96380 0.00000 0.00009 -0.00001 0.00008 -0.96372 D21 1.15043 0.00000 0.00009 -0.00002 0.00007 1.15050 D22 -3.13588 0.00000 0.00003 0.00001 0.00004 -3.13584 D23 -0.97906 0.00000 0.00004 0.00000 0.00004 -0.97902 D24 1.09806 0.00000 0.00003 -0.00001 0.00002 1.09808 D25 1.02196 0.00000 0.00003 0.00001 0.00004 1.02200 D26 -3.10440 0.00000 0.00003 0.00000 0.00004 -3.10437 D27 -1.02728 0.00000 0.00003 -0.00001 0.00002 -1.02726 D28 -1.00041 0.00000 0.00003 0.00000 0.00003 -1.00038 D29 1.15641 0.00000 0.00003 0.00000 0.00003 1.15644 D30 -3.04965 0.00000 0.00002 -0.00001 0.00001 -3.04964 D31 -3.07265 0.00000 -0.00001 0.00000 -0.00001 -3.07266 D32 -0.96679 0.00000 -0.00002 0.00000 -0.00001 -0.96680 D33 1.12102 0.00000 -0.00001 0.00000 -0.00001 1.12101 D34 1.01877 0.00000 -0.00001 0.00002 0.00001 1.01878 D35 3.12464 0.00000 -0.00001 0.00002 0.00000 3.12464 D36 -1.07073 0.00000 -0.00001 0.00002 0.00000 -1.07073 D37 -1.03114 0.00000 -0.00002 0.00002 0.00001 -1.03114 D38 1.07472 0.00000 -0.00002 0.00002 0.00001 1.07473 D39 -3.12065 0.00000 -0.00002 0.00002 0.00001 -3.12064 D40 -3.05012 0.00000 -0.00004 0.00004 0.00000 -3.05011 D41 -0.97134 0.00000 -0.00004 0.00006 0.00002 -0.97132 D42 1.15770 0.00000 -0.00004 0.00006 0.00002 1.15772 D43 -0.89561 0.00000 -0.00003 0.00004 0.00001 -0.89560 D44 1.18316 0.00000 -0.00004 0.00006 0.00002 1.18319 D45 -2.97098 0.00000 -0.00004 0.00006 0.00003 -2.97095 D46 1.15885 0.00000 -0.00003 0.00004 0.00001 1.15886 D47 -3.04556 0.00000 -0.00003 0.00006 0.00003 -3.04553 D48 -0.91652 0.00000 -0.00003 0.00006 0.00003 -0.91649 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-6.380816D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5153 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,20) 1.091 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5281 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4361 -DE/DX = 0.0 ! ! R7 R(2,18) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5316 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5275 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5291 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,6) 1.093 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0945 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0954 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0941 -DE/DX = 0.0 ! ! R20 R(16,17) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,19) 110.6587 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.2076 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.7529 -DE/DX = 0.0 ! ! A4 A(19,1,20) 108.9117 -DE/DX = 0.0 ! ! A5 A(19,1,21) 108.8212 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.4409 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8483 -DE/DX = 0.0 ! ! A8 A(1,2,16) 105.2145 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.112 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.2157 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.1149 -DE/DX = 0.0 ! ! A12 A(16,2,18) 109.2297 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1669 -DE/DX = 0.0 ! ! A14 A(2,3,14) 108.4452 -DE/DX = 0.0 ! ! A15 A(2,3,15) 107.5122 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.6744 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.9601 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.6884 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.7833 -DE/DX = 0.0 ! ! A20 A(3,4,9) 113.4826 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.456 -DE/DX = 0.0 ! ! A22 A(5,4,9) 110.0259 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.1645 -DE/DX = 0.0 ! ! A24 A(9,4,13) 107.7453 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.2887 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.2665 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.2579 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.1235 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.9175 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.8514 -DE/DX = 0.0 ! ! A31 A(4,9,10) 110.6385 -DE/DX = 0.0 ! ! A32 A(4,9,11) 110.7852 -DE/DX = 0.0 ! ! A33 A(4,9,12) 112.1147 -DE/DX = 0.0 ! ! A34 A(10,9,11) 107.487 -DE/DX = 0.0 ! ! A35 A(10,9,12) 106.6446 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.9776 -DE/DX = 0.0 ! ! A37 A(2,16,17) 108.3401 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 63.5539 -DE/DX = 0.0 ! ! D2 D(19,1,2,16) -174.3598 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) -57.2647 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -175.923 -DE/DX = 0.0 ! ! D5 D(20,1,2,16) -53.8367 -DE/DX = 0.0 ! ! D6 D(20,1,2,18) 63.2585 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -56.5611 -DE/DX = 0.0 ! ! D8 D(21,1,2,16) 65.5252 -DE/DX = 0.0 ! ! D9 D(21,1,2,18) -177.3797 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -157.1122 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -35.7481 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 79.2552 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 84.9076 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) -153.7284 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -38.725 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) -36.2953 -DE/DX = 0.0 ! ! D17 D(18,2,3,14) 85.0688 -DE/DX = 0.0 ! ! D18 D(18,2,3,15) -159.9279 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) -177.0699 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -55.2219 -DE/DX = 0.0 ! ! D21 D(18,2,16,17) 65.915 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.6728 -DE/DX = 0.0 ! ! D23 D(2,3,4,9) -56.096 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 62.9142 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) 58.5541 -DE/DX = 0.0 ! ! D26 D(14,3,4,9) -177.8691 -DE/DX = 0.0 ! ! D27 D(14,3,4,13) -58.8589 -DE/DX = 0.0 ! ! D28 D(15,3,4,5) -57.3192 -DE/DX = 0.0 ! ! D29 D(15,3,4,9) 66.2576 -DE/DX = 0.0 ! ! D30 D(15,3,4,13) -174.7322 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -176.0501 -DE/DX = 0.0 ! ! D32 D(3,4,5,7) -55.3929 -DE/DX = 0.0 ! ! D33 D(3,4,5,8) 64.2299 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 58.3715 -DE/DX = 0.0 ! ! D35 D(9,4,5,7) 179.0287 -DE/DX = 0.0 ! ! D36 D(9,4,5,8) -61.3485 -DE/DX = 0.0 ! ! D37 D(13,4,5,6) -59.0802 -DE/DX = 0.0 ! ! D38 D(13,4,5,7) 61.577 -DE/DX = 0.0 ! ! D39 D(13,4,5,8) -178.8002 -DE/DX = 0.0 ! ! D40 D(3,4,9,10) -174.7588 -DE/DX = 0.0 ! ! D41 D(3,4,9,11) -55.6538 -DE/DX = 0.0 ! ! D42 D(3,4,9,12) 66.3313 -DE/DX = 0.0 ! ! D43 D(5,4,9,10) -51.3146 -DE/DX = 0.0 ! ! D44 D(5,4,9,11) 67.7903 -DE/DX = 0.0 ! ! D45 D(5,4,9,12) -170.2245 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 66.3971 -DE/DX = 0.0 ! ! D47 D(13,4,9,11) -174.4979 -DE/DX = 0.0 ! ! D48 D(13,4,9,12) -52.5128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043378 -0.101743 0.049948 2 6 0 0.008146 0.057072 1.556021 3 6 0 1.439479 -0.012848 2.086597 4 6 0 1.595751 -0.406960 3.558346 5 6 0 3.076097 -0.423640 3.934736 6 1 0 3.220625 -0.769371 4.961499 7 1 0 3.646326 -1.079287 3.271787 8 1 0 3.498585 0.582991 3.855758 9 6 0 0.821884 0.498577 4.517064 10 1 0 1.038609 0.234933 5.555505 11 1 0 1.107206 1.546895 4.377185 12 1 0 -0.260645 0.404354 4.389185 13 1 0 1.202758 -1.425913 3.669915 14 1 0 1.996839 -0.741175 1.486010 15 1 0 1.905763 0.964975 1.908951 16 8 0 -0.608305 1.326502 1.822445 17 1 0 -0.557980 1.495187 2.770271 18 1 0 -0.588623 -0.740728 2.023038 19 1 0 0.315787 -1.089487 -0.245735 20 1 0 -1.066426 0.024103 -0.307478 21 1 0 0.583894 0.657612 -0.423127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515300 0.000000 3 C 2.520855 1.528108 0.000000 4 C 3.884426 2.597137 1.531597 0.000000 5 C 4.992627 3.911737 2.502575 1.527538 0.000000 6 H 5.934878 4.753978 3.465525 2.177244 1.093005 7 H 4.994973 4.179894 2.722524 2.176924 1.092948 8 H 5.243907 4.212902 2.779366 2.165464 1.094550 9 C 4.589575 3.102397 2.559326 1.529054 2.504210 10 H 5.620961 4.133927 3.500773 2.170501 2.685511 11 H 4.771461 3.374384 2.791056 2.174102 2.820514 12 H 4.374050 2.866996 2.892471 2.189686 3.467844 13 H 4.050981 2.845152 2.135342 1.097797 2.141047 14 H 2.575584 2.144062 1.096273 2.137089 2.694788 15 H 2.897056 2.133025 1.097779 2.167676 2.720614 16 O 2.345373 1.436121 2.461109 3.297894 4.593429 17 H 3.196116 1.965470 2.594498 2.979561 4.271345 18 H 2.144453 1.100328 2.155701 2.690736 4.145516 19 H 1.091817 2.157676 2.803856 4.071263 5.053613 20 H 1.090971 2.151377 3.465909 4.713555 5.946204 21 H 1.092653 2.146896 2.735006 4.243736 5.135285 6 7 8 9 10 6 H 0.000000 7 H 1.769857 0.000000 8 H 1.768844 1.768054 0.000000 9 C 2.749395 3.466676 2.758475 0.000000 10 H 2.474402 3.707119 3.010277 1.093086 0.000000 11 H 3.189522 3.816525 2.630531 1.095420 1.764763 12 H 3.718119 4.325989 3.801088 1.094120 1.754156 13 H 2.484154 2.499936 3.056314 2.136911 2.518095 14 H 3.684762 2.454409 3.102316 3.479195 4.293225 15 H 3.748982 3.010962 2.544220 2.862617 3.818674 16 O 5.376527 5.098068 4.642598 3.160993 4.223693 17 H 4.920117 4.955363 4.297221 2.438964 3.448893 18 H 4.811002 4.428181 4.670799 3.121790 4.009753 19 H 5.971251 4.844126 5.454322 5.046022 5.994242 20 H 6.838898 6.019853 6.203565 5.202600 6.232992 21 H 6.163021 5.103695 5.177823 4.948477 6.010779 11 12 13 14 15 11 H 0.000000 12 H 1.782291 0.000000 13 H 3.057278 2.451280 0.000000 14 H 3.792836 3.851868 2.422575 0.000000 15 H 2.658666 3.340536 3.051485 1.760149 0.000000 16 O 3.085166 2.749433 3.777418 3.342941 2.541402 17 H 2.314669 1.974641 3.527376 3.630116 2.663273 18 H 3.694734 2.649044 2.527989 2.640646 3.023971 19 H 5.380357 4.903704 4.028922 2.438483 3.375131 20 H 5.384203 4.780430 4.803269 3.631231 3.825141 21 H 4.909956 4.892415 4.634335 2.756415 2.698221 16 17 18 19 20 16 O 0.000000 17 H 0.964034 0.000000 18 H 2.077033 2.357671 0.000000 19 H 3.311845 4.066976 2.467168 0.000000 20 H 2.538245 3.448934 2.498913 1.776065 0.000000 21 H 2.628943 3.493307 3.051864 1.776430 1.771515 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 2.509909 -0.862310 -0.118294 2 6 0 1.286853 0.015394 -0.291232 3 6 0 0.019018 -0.669221 0.217700 4 6 0 -1.303005 -0.163411 -0.367280 5 6 0 -2.468953 -0.937864 0.244405 6 1 0 -3.420318 -0.644699 -0.206838 7 1 0 -2.345023 -2.015012 0.106820 8 1 0 -2.531615 -0.741935 1.319451 9 6 0 -1.516815 1.339020 -0.180213 10 1 0 -2.509824 1.633330 -0.529714 11 1 0 -1.445733 1.612992 0.878008 12 1 0 -0.795416 1.931879 -0.750476 13 1 0 -1.285189 -0.367104 -1.445867 14 1 0 0.091621 -1.740885 -0.001570 15 1 0 0.006860 -0.571263 1.311032 16 8 0 1.581782 1.219789 0.433263 17 1 0 0.809821 1.795710 0.391401 18 1 0 1.163432 0.255196 -1.357996 19 1 0 2.421633 -1.768931 -0.720217 20 1 0 3.407559 -0.321981 -0.422407 21 1 0 2.615896 -1.145260 0.931752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4254297 1.5039940 1.2218473 ********************************************************************** 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 -- -20.54726 -11.27516 -11.23178 -11.22275 -11.21706 Alpha occ. eigenvalues -- -11.21527 -11.20761 -1.35106 -1.09922 -1.02689 Alpha occ. eigenvalues -- -0.93886 -0.92877 -0.80724 -0.77441 -0.69659 Alpha occ. eigenvalues -- -0.64123 -0.62810 -0.60573 -0.56476 -0.55606 Alpha occ. eigenvalues -- -0.54135 -0.53206 -0.52755 -0.52009 -0.50409 Alpha occ. eigenvalues -- -0.47551 -0.46613 -0.44618 -0.42748 Alpha virt. eigenvalues -- 0.06722 0.07959 0.08129 0.08578 0.10376 Alpha virt. eigenvalues -- 0.10604 0.11217 0.11644 0.11966 0.13360 Alpha virt. eigenvalues -- 0.13655 0.14597 0.15196 0.16009 0.17062 Alpha virt. eigenvalues -- 0.17678 0.18512 0.19923 0.20493 0.21632 Alpha virt. eigenvalues -- 0.23237 0.25508 0.27641 0.27797 0.29276 Alpha virt. eigenvalues -- 0.30267 0.30861 0.31085 0.31677 0.33016 Alpha virt. eigenvalues -- 0.33350 0.35009 0.35482 0.35818 0.35984 Alpha virt. eigenvalues -- 0.37000 0.37597 0.38162 0.39359 0.40742 Alpha virt. eigenvalues -- 0.41589 0.43167 0.43652 0.44334 0.44956 Alpha virt. eigenvalues -- 0.48155 0.49272 0.50706 0.52303 0.55071 Alpha virt. eigenvalues -- 0.56808 0.58250 0.59252 0.62437 0.63493 Alpha virt. eigenvalues -- 0.64677 0.67489 0.70324 0.70800 0.72602 Alpha virt. eigenvalues -- 0.73721 0.75220 0.77312 0.79056 0.80035 Alpha virt. eigenvalues -- 0.80809 0.82488 0.83326 0.83989 0.84365 Alpha virt. eigenvalues -- 0.85091 0.85601 0.87047 0.88754 0.89195 Alpha virt. eigenvalues -- 0.90799 0.92474 0.93914 0.94248 0.94925 Alpha virt. eigenvalues -- 0.95405 0.99211 0.99919 1.04052 1.05930 Alpha virt. eigenvalues -- 1.08332 1.09708 1.10171 1.13669 1.14570 Alpha virt. eigenvalues -- 1.18760 1.21902 1.22315 1.23404 1.26270 Alpha virt. eigenvalues -- 1.27732 1.28352 1.32785 1.34551 1.37361 Alpha virt. eigenvalues -- 1.38344 1.39749 1.40408 1.42671 1.45479 Alpha virt. eigenvalues -- 1.48335 1.48893 1.52272 1.53719 1.54658 Alpha virt. eigenvalues -- 1.55971 1.57346 1.62125 1.63513 1.63896 Alpha virt. eigenvalues -- 1.68900 1.71222 1.72145 1.75164 1.76060 Alpha virt. eigenvalues -- 1.77382 1.78929 1.81044 1.86513 1.95596 Alpha virt. eigenvalues -- 1.98068 2.01683 2.02223 2.03420 2.09548 Alpha virt. eigenvalues -- 2.11031 2.13495 2.16106 2.17529 2.18142 Alpha virt. eigenvalues -- 2.23970 2.24787 2.31542 2.34227 2.38069 Alpha virt. eigenvalues -- 2.40409 2.42130 2.47298 2.49618 2.51859 Alpha virt. eigenvalues -- 2.54594 2.55673 2.56919 2.61047 2.61972 Alpha virt. eigenvalues -- 2.63022 2.64825 2.65961 2.67993 2.69772 Alpha virt. eigenvalues -- 2.70437 2.71503 2.72189 2.72595 2.74663 Alpha virt. eigenvalues -- 2.75249 2.77056 2.77655 2.80699 2.82090 Alpha virt. eigenvalues -- 2.88150 2.99101 2.99694 3.01764 3.02849 Alpha virt. eigenvalues -- 3.03615 3.04627 3.08140 3.10646 3.13347 Alpha virt. eigenvalues -- 3.19883 3.22494 3.23916 3.26184 3.34446 Alpha virt. eigenvalues -- 3.37339 3.39750 3.46222 3.50113 3.61359 Alpha virt. eigenvalues -- 3.63611 3.66077 3.70020 3.70734 3.71435 Alpha virt. eigenvalues -- 3.73629 3.75200 3.78000 3.79401 3.83474 Alpha virt. eigenvalues -- 3.84515 3.86949 3.88354 3.89320 3.92056 Alpha virt. eigenvalues -- 3.93976 3.97118 3.97931 3.99060 4.01551 Alpha virt. eigenvalues -- 4.04542 4.05440 4.06921 4.10709 4.11877 Alpha virt. eigenvalues -- 4.12245 4.18042 4.21418 4.23885 4.34668 Alpha virt. eigenvalues -- 4.40322 4.45733 4.61494 4.62709 4.63919 Alpha virt. eigenvalues -- 4.65474 4.66751 4.67589 4.70764 4.76997 Alpha virt. eigenvalues -- 4.81418 4.94811 4.99703 5.05257 5.66545 Alpha virt. eigenvalues -- 6.03136 6.39015 7.46437 7.60054 7.62344 Alpha virt. eigenvalues -- 7.76774 7.91961 25.02060 25.05587 25.13672 Alpha virt. eigenvalues -- 25.19070 25.21572 25.23841 51.70892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.646574 -0.277515 0.231010 -0.142081 -0.011106 0.000145 2 C -0.277515 6.009846 -0.906817 0.679297 -0.230867 0.001472 3 C 0.231010 -0.906817 6.673529 -0.918039 0.328869 0.040165 4 C -0.142081 0.679297 -0.918039 5.994762 -0.294924 -0.069497 5 C -0.011106 -0.230867 0.328869 -0.294924 5.747918 0.432295 6 H 0.000145 0.001472 0.040165 -0.069497 0.432295 0.551734 7 H -0.002003 0.002681 -0.025107 -0.032574 0.418848 -0.022983 8 H 0.000927 0.001679 -0.053413 0.052322 0.409646 -0.030316 9 C -0.004942 -0.014597 0.065758 -0.087639 -0.120702 -0.017837 10 H 0.001659 -0.001233 0.036219 -0.059960 -0.019204 0.003113 11 H -0.002888 -0.006584 -0.020300 0.001683 -0.011969 0.000138 12 H -0.000503 0.034396 -0.057827 0.022104 0.011106 -0.000079 13 H 0.003041 -0.011224 -0.076828 0.580056 -0.057912 -0.006303 14 H -0.004193 -0.073009 0.467904 -0.049851 -0.004874 -0.000057 15 H 0.001264 -0.065388 0.501056 -0.023982 -0.006187 -0.000315 16 O -0.152199 0.373469 -0.092081 -0.025661 0.005008 0.000030 17 H 0.030225 -0.039842 0.029455 -0.039191 -0.005105 0.000014 18 H -0.070170 0.421849 0.016481 -0.009662 0.012099 -0.000015 19 H 0.445578 -0.042172 -0.021931 -0.003670 -0.001224 -0.000001 20 H 0.422760 -0.062861 0.031906 0.001680 0.000342 0.000000 21 H 0.400404 -0.000725 -0.020313 0.000325 0.000275 0.000001 7 8 9 10 11 12 1 C -0.002003 0.000927 -0.004942 0.001659 -0.002888 -0.000503 2 C 0.002681 0.001679 -0.014597 -0.001233 -0.006584 0.034396 3 C -0.025107 -0.053413 0.065758 0.036219 -0.020300 -0.057827 4 C -0.032574 0.052322 -0.087639 -0.059960 0.001683 0.022104 5 C 0.418848 0.409646 -0.120702 -0.019204 -0.011969 0.011106 6 H -0.022983 -0.030316 -0.017837 0.003113 0.000138 -0.000079 7 H 0.554937 -0.031668 0.024279 0.000128 -0.000378 -0.000285 8 H -0.031668 0.535813 -0.018607 -0.000247 0.001733 -0.000364 9 C 0.024279 -0.018607 5.558294 0.432297 0.435506 0.386661 10 H 0.000128 -0.000247 0.432297 0.533953 -0.025221 -0.023979 11 H -0.000378 0.001733 0.435506 -0.025221 0.524808 -0.034272 12 H -0.000285 -0.000364 0.386661 -0.023979 -0.034272 0.565198 13 H -0.006290 0.005389 -0.081799 -0.004105 0.005144 -0.007540 14 H 0.002633 0.000070 0.016614 -0.000143 -0.000200 -0.000213 15 H -0.000046 0.001632 -0.025380 -0.000343 0.001524 0.000008 16 O 0.000073 -0.000088 0.002197 0.000154 -0.000145 -0.005844 17 H -0.000004 0.000020 0.016128 0.000884 -0.001305 0.003096 18 H 0.000061 -0.000028 -0.008509 -0.000069 0.000051 -0.002229 19 H -0.000004 0.000002 0.000033 -0.000002 0.000002 -0.000010 20 H 0.000000 0.000000 -0.000461 -0.000001 0.000000 -0.000002 21 H 0.000013 -0.000007 0.001530 0.000001 0.000006 -0.000003 13 14 15 16 17 18 1 C 0.003041 -0.004193 0.001264 -0.152199 0.030225 -0.070170 2 C -0.011224 -0.073009 -0.065388 0.373469 -0.039842 0.421849 3 C -0.076828 0.467904 0.501056 -0.092081 0.029455 0.016481 4 C 0.580056 -0.049851 -0.023982 -0.025661 -0.039191 -0.009662 5 C -0.057912 -0.004874 -0.006187 0.005008 -0.005105 0.012099 6 H -0.006303 -0.000057 -0.000315 0.000030 0.000014 -0.000015 7 H -0.006290 0.002633 -0.000046 0.000073 -0.000004 0.000061 8 H 0.005389 0.000070 0.001632 -0.000088 0.000020 -0.000028 9 C -0.081799 0.016614 -0.025380 0.002197 0.016128 -0.008509 10 H -0.004105 -0.000143 -0.000343 0.000154 0.000884 -0.000069 11 H 0.005144 -0.000200 0.001524 -0.000145 -0.001305 0.000051 12 H -0.007540 -0.000213 0.000008 -0.005844 0.003096 -0.002229 13 H 0.590879 -0.008763 0.005317 -0.000010 0.000425 -0.000181 14 H -0.008763 0.573195 -0.034106 0.008780 -0.001105 0.001171 15 H 0.005317 -0.034106 0.517220 -0.010591 0.001941 0.004269 16 O -0.000010 0.008780 -0.010591 8.120641 0.310106 -0.049202 17 H 0.000425 -0.001105 0.001941 0.310106 0.421342 -0.002519 18 H -0.000181 0.001171 0.004269 -0.049202 -0.002519 0.617827 19 H 0.000115 -0.000132 0.000493 0.008541 -0.000206 -0.004887 20 H 0.000000 0.000161 -0.000388 -0.003069 -0.000055 -0.004765 21 H 0.000003 0.001067 0.001779 -0.005044 -0.000285 0.006672 19 20 21 1 C 0.445578 0.422760 0.400404 2 C -0.042172 -0.062861 -0.000725 3 C -0.021931 0.031906 -0.020313 4 C -0.003670 0.001680 0.000325 5 C -0.001224 0.000342 0.000275 6 H -0.000001 0.000000 0.000001 7 H -0.000004 0.000000 0.000013 8 H 0.000002 0.000000 -0.000007 9 C 0.000033 -0.000461 0.001530 10 H -0.000002 -0.000001 0.000001 11 H 0.000002 0.000000 0.000006 12 H -0.000010 -0.000002 -0.000003 13 H 0.000115 0.000000 0.000003 14 H -0.000132 0.000161 0.001067 15 H 0.000493 -0.000388 0.001779 16 O 0.008541 -0.003069 -0.005044 17 H -0.000206 -0.000055 -0.000285 18 H -0.004887 -0.004765 0.006672 19 H 0.555986 -0.024343 -0.029802 20 H -0.024343 0.533931 -0.024019 21 H -0.029802 -0.024019 0.540134 Mulliken charges: 1 1 C -0.515987 2 C 0.208147 3 C -0.229695 4 C 0.424503 5 C -0.602331 6 H 0.118296 7 H 0.117690 8 H 0.125505 9 C -0.558820 10 H 0.126101 11 H 0.132667 12 H 0.110582 13 H 0.070586 14 H 0.105052 15 H 0.130224 16 O -0.485065 17 H 0.275980 18 H 0.071755 19 H 0.117637 20 H 0.129184 21 H 0.127989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141177 2 C 0.279902 3 C 0.005581 4 C 0.495089 5 C -0.240839 9 C -0.189471 16 O -0.209085 Electronic spatial extent (au): = 1050.7405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7793 Y= -0.6102 Z= -0.9070 Tot= 2.0883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9673 YY= -46.7578 ZZ= -47.2176 XY= -3.6437 XZ= -1.6283 YZ= -0.4309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6531 YY= 1.5564 ZZ= 1.0967 XY= -3.6437 XZ= -1.6283 YZ= -0.4309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5478 YYY= 6.9440 ZZZ= 1.4558 XYY= -1.2254 XXY= -3.9770 XXZ= -4.7172 XZZ= 0.9570 YZZ= 1.3611 YYZ= -0.5151 XYZ= -2.3392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.4316 YYYY= -325.8589 ZZZZ= -114.6783 XXXY= -11.3412 XXXZ= 2.2535 YYYX= 6.4582 YYYZ= 7.0081 ZZZX= 0.3390 ZZZY= 1.3564 XXYY= -236.3340 XXZZ= -184.9115 YYZZ= -76.1009 XXYZ= -4.6018 YYXZ= -0.6129 ZZXY= -0.7656 N-N= 3.340138278856D+02 E-N=-1.392764587381D+03 KE= 3.100645597059D+02 B after Tr= -0.037515 -0.016420 0.046858 Rot= 0.999979 -0.001288 -0.004021 -0.004947 Ang= -0.75 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 O,2,B15,1,A14,3,D13,0 H,16,B16,2,A15,1,D14,0 H,2,B17,1,A16,3,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=1.51530049 B2=1.52810804 B3=1.53159727 B4=1.52753771 B5=1.0930052 B6=1.09294799 B7=1.09454995 B8=1.52905443 B9=1.09308557 B10=1.09542036 B11=1.09412011 B12=1.09779655 B13=1.09627331 B14=1.09777874 B15=1.43612143 B16=0.9640339 B17=1.10032847 B18=1.09181724 B19=1.09097056 B20=1.0926532 A1=111.84830585 A2=116.16691066 A3=109.78331572 A4=111.2887348 A5=111.26650454 A6=110.2578924 A7=113.48259916 A8=110.63853284 A9=110.7851643 A10=112.1147186 A11=107.45596106 A12=108.4451575 A13=107.51221965 A14=105.21450246 A15=108.3401346 A16=109.11201144 A17=110.65867111 A18=110.20759929 A19=109.75293225 D1=-157.11218627 D2=-179.67280607 D3=-176.05012909 D4=-55.39285857 D5=64.22990304 D6=-56.0960014 D7=-174.75876639 D8=-55.65381733 D9=66.33132453 D10=62.91421777 D11=-35.74810868 D12=79.25521283 D13=122.08625933 D14=-177.06993186 D15=-120.81856889 D16=63.55391087 D17=-175.92297988 D18=-56.56110498 1\1\GINC-COMPUTE-0-2\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\\(S)-4-me thyl-2-pentanol\\0,1\C,-0.024586731,-0.0991613971,0.0429576637\C,0.026 9377477,0.0596543527,1.5490314835\C,1.4582709219,-0.0102662592,2.07960 72316\C,1.6145425598,-0.4043776703,3.5513563791\C,3.0948885167,-0.4210 579387,3.9277458933\H,3.2394163042,-0.7667889888,4.9545088276\H,3.6651 174567,-1.0767050186,3.2647970513\H,3.5173772362,0.5855727545,3.848767 9576\C,0.8406754171,0.5011592072,4.5100743095\H,1.0574003382,0.2375152 624,5.5485146062\H,1.1259981961,1.5494770962,4.3701947757\H,-0.2418528 924,0.4069358612,4.3821945679\H,1.2215494817,-1.4233311156,3.662925108 1\H,2.0156305933,-0.7385934548,1.4790201283\H,1.924554774,0.9675574617 ,1.9019606614\O,-0.5895130865,1.3290840923,1.8154545633\H,-0.539187971 3,1.4977692375,2.7632805269\H,-0.5698308378,-0.7381460898,2.0160480359 \H,0.3345784941,-1.0869047829,-0.2527249932\H,-1.0476343955,0.02668466 03,-0.3144678505\H,0.6026853409,0.6601943698,-0.4301169434\\Version=EM 64L-G09RevD.01\State=1-A\HF=-310.3124192\MP2=-311.4935347\RMSD=4.425e- 09\RMSF=2.370e-06\Dipole=0.3751661,-0.4834553,0.4923206\PG=C01 [X(C6H1 4O1)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 1 days 0 hours 43 minutes 29.5 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 16 14:47:46 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-13362/151918/Gau-23309.chk" ----------------------- (S)-4-methyl-2-pentanol ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0433784777,-0.1017434006,0.049947646 C,0,0.008146001,0.0570723492,1.5560214658 C,0,1.4394791751,-0.0128482627,2.0865972139 C,0,1.5957508131,-0.4069596738,3.5583463614 C,0,3.07609677,-0.4236399422,3.9347358756 H,0,3.2206245575,-0.7693709923,4.96149881 H,0,3.6463257099,-1.0792870221,3.2717870336 H,0,3.4985854895,0.582990751,3.85575794 C,0,0.8218836704,0.4985772037,4.5170642918 H,0,1.0386085915,0.2349332589,5.5555045885 H,0,1.1072064494,1.5468950927,4.377184758 H,0,-0.2606446391,0.4043538577,4.3891845503 H,0,1.202757735,-1.4259131191,3.6699150904 H,0,1.9968388466,-0.7411754583,1.4860101106 H,0,1.9057630273,0.9649754582,1.9089506438 O,0,-0.6083048332,1.3265020888,1.8224445456 H,0,-0.557979718,1.495187234,2.7702705092 H,0,-0.5886225845,-0.7407280933,2.0230380182 H,0,0.3157867474,-1.0894867864,-0.2457350108 H,0,-1.0664261422,0.0241026568,-0.3074778681 H,0,0.5838935942,0.6576123663,-0.4231269611 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5153 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5281 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4361 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5316 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5275 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.5291 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.093 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0931 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(16,17) 0.964 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 110.6587 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 110.2076 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.7529 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 108.9117 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 108.8212 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.4409 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.8483 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 105.2145 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 109.112 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 112.2157 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 109.1149 calculate D2E/DX2 analytically ! ! A12 A(16,2,18) 109.2297 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.1669 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 108.4452 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.5122 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 107.6744 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.9601 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.6884 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.7833 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 113.4826 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 107.456 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 110.0259 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 108.1645 calculate D2E/DX2 analytically ! ! A24 A(9,4,13) 107.7453 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.2887 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.2665 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 110.2579 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.1235 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.9175 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.8514 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 110.6385 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 110.7852 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 112.1147 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 107.487 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 106.6446 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 108.9776 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 108.3401 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 63.5539 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,16) -174.3598 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,18) -57.2647 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -175.923 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,16) -53.8367 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,18) 63.2585 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -56.5611 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,16) 65.5252 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,18) -177.3797 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -157.1122 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -35.7481 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) 79.2552 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 84.9076 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,14) -153.7284 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) -38.725 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,4) -36.2953 calculate D2E/DX2 analytically ! ! D17 D(18,2,3,14) 85.0688 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,15) -159.9279 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,17) -177.0699 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -55.2219 calculate D2E/DX2 analytically ! ! D21 D(18,2,16,17) 65.915 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -179.6728 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,9) -56.096 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 62.9142 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,5) 58.5541 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,9) -177.8691 calculate D2E/DX2 analytically ! ! D27 D(14,3,4,13) -58.8589 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,5) -57.3192 calculate D2E/DX2 analytically ! ! D29 D(15,3,4,9) 66.2576 calculate D2E/DX2 analytically ! ! D30 D(15,3,4,13) -174.7322 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -176.0501 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,7) -55.3929 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,8) 64.2299 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,6) 58.3715 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,7) 179.0287 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,8) -61.3485 calculate D2E/DX2 analytically ! ! D37 D(13,4,5,6) -59.0802 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,7) 61.577 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,8) -178.8002 calculate D2E/DX2 analytically ! ! D40 D(3,4,9,10) -174.7588 calculate D2E/DX2 analytically ! ! D41 D(3,4,9,11) -55.6538 calculate D2E/DX2 analytically ! ! D42 D(3,4,9,12) 66.3313 calculate D2E/DX2 analytically ! ! D43 D(5,4,9,10) -51.3146 calculate D2E/DX2 analytically ! ! D44 D(5,4,9,11) 67.7903 calculate D2E/DX2 analytically ! ! D45 D(5,4,9,12) -170.2245 calculate D2E/DX2 analytically ! ! D46 D(13,4,9,10) 66.3971 calculate D2E/DX2 analytically ! ! D47 D(13,4,9,11) -174.4979 calculate D2E/DX2 analytically ! ! D48 D(13,4,9,12) -52.5128 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 -0.043378 -0.101743 0.049948 2 6 0 0.008146 0.057072 1.556021 3 6 0 1.439479 -0.012848 2.086597 4 6 0 1.595751 -0.406960 3.558346 5 6 0 3.076097 -0.423640 3.934736 6 1 0 3.220625 -0.769371 4.961499 7 1 0 3.646326 -1.079287 3.271787 8 1 0 3.498585 0.582991 3.855758 9 6 0 0.821884 0.498577 4.517064 10 1 0 1.038609 0.234933 5.555505 11 1 0 1.107206 1.546895 4.377185 12 1 0 -0.260645 0.404354 4.389185 13 1 0 1.202758 -1.425913 3.669915 14 1 0 1.996839 -0.741175 1.486010 15 1 0 1.905763 0.964975 1.908951 16 8 0 -0.608305 1.326502 1.822445 17 1 0 -0.557980 1.495187 2.770271 18 1 0 -0.588623 -0.740728 2.023038 19 1 0 0.315787 -1.089487 -0.245735 20 1 0 -1.066426 0.024103 -0.307478 21 1 0 0.583894 0.657612 -0.423127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515300 0.000000 3 C 2.520855 1.528108 0.000000 4 C 3.884426 2.597137 1.531597 0.000000 5 C 4.992627 3.911737 2.502575 1.527538 0.000000 6 H 5.934878 4.753978 3.465525 2.177244 1.093005 7 H 4.994973 4.179894 2.722524 2.176924 1.092948 8 H 5.243907 4.212902 2.779366 2.165464 1.094550 9 C 4.589575 3.102397 2.559326 1.529054 2.504210 10 H 5.620961 4.133927 3.500773 2.170501 2.685511 11 H 4.771461 3.374384 2.791056 2.174102 2.820514 12 H 4.374050 2.866996 2.892471 2.189686 3.467844 13 H 4.050981 2.845152 2.135342 1.097797 2.141047 14 H 2.575584 2.144062 1.096273 2.137089 2.694788 15 H 2.897056 2.133025 1.097779 2.167676 2.720614 16 O 2.345373 1.436121 2.461109 3.297894 4.593429 17 H 3.196116 1.965470 2.594498 2.979561 4.271345 18 H 2.144453 1.100328 2.155701 2.690736 4.145516 19 H 1.091817 2.157676 2.803856 4.071263 5.053613 20 H 1.090971 2.151377 3.465909 4.713555 5.946204 21 H 1.092653 2.146896 2.735006 4.243736 5.135285 6 7 8 9 10 6 H 0.000000 7 H 1.769857 0.000000 8 H 1.768844 1.768054 0.000000 9 C 2.749395 3.466676 2.758475 0.000000 10 H 2.474402 3.707119 3.010277 1.093086 0.000000 11 H 3.189522 3.816525 2.630531 1.095420 1.764763 12 H 3.718119 4.325989 3.801088 1.094120 1.754156 13 H 2.484154 2.499936 3.056314 2.136911 2.518095 14 H 3.684762 2.454409 3.102316 3.479195 4.293225 15 H 3.748982 3.010962 2.544220 2.862617 3.818674 16 O 5.376527 5.098068 4.642598 3.160993 4.223693 17 H 4.920117 4.955363 4.297221 2.438964 3.448893 18 H 4.811002 4.428181 4.670799 3.121790 4.009753 19 H 5.971251 4.844126 5.454322 5.046022 5.994242 20 H 6.838898 6.019853 6.203565 5.202600 6.232992 21 H 6.163021 5.103695 5.177823 4.948477 6.010779 11 12 13 14 15 11 H 0.000000 12 H 1.782291 0.000000 13 H 3.057278 2.451280 0.000000 14 H 3.792836 3.851868 2.422575 0.000000 15 H 2.658666 3.340536 3.051485 1.760149 0.000000 16 O 3.085166 2.749433 3.777418 3.342941 2.541402 17 H 2.314669 1.974641 3.527376 3.630116 2.663273 18 H 3.694734 2.649044 2.527989 2.640646 3.023971 19 H 5.380357 4.903704 4.028922 2.438483 3.375131 20 H 5.384203 4.780430 4.803269 3.631231 3.825141 21 H 4.909956 4.892415 4.634335 2.756415 2.698221 16 17 18 19 20 16 O 0.000000 17 H 0.964034 0.000000 18 H 2.077033 2.357671 0.000000 19 H 3.311845 4.066976 2.467168 0.000000 20 H 2.538245 3.448934 2.498913 1.776065 0.000000 21 H 2.628943 3.493307 3.051864 1.776430 1.771515 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 2.509909 -0.862310 -0.118294 2 6 0 1.286853 0.015394 -0.291232 3 6 0 0.019018 -0.669221 0.217700 4 6 0 -1.303005 -0.163411 -0.367280 5 6 0 -2.468953 -0.937864 0.244405 6 1 0 -3.420318 -0.644699 -0.206838 7 1 0 -2.345023 -2.015012 0.106820 8 1 0 -2.531615 -0.741935 1.319451 9 6 0 -1.516815 1.339020 -0.180213 10 1 0 -2.509824 1.633330 -0.529714 11 1 0 -1.445733 1.612992 0.878008 12 1 0 -0.795416 1.931879 -0.750476 13 1 0 -1.285189 -0.367104 -1.445867 14 1 0 0.091621 -1.740885 -0.001570 15 1 0 0.006860 -0.571263 1.311032 16 8 0 1.581782 1.219789 0.433263 17 1 0 0.809821 1.795710 0.391401 18 1 0 1.163432 0.255196 -1.357996 19 1 0 2.421633 -1.768931 -0.720217 20 1 0 3.407559 -0.321981 -0.422407 21 1 0 2.615896 -1.145260 0.931752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4254297 1.5039940 1.2218473 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 334.0138278856 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= 1.18D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-13362/151918/Gau-23309.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) = -310.312419234 A.U. after 1 cycles NFock= 1 Conv=0.16D-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 0.72122796D+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= 979869675 words. Actual scratch disk usage= 891163627 words. GetIJB would need an additional 15908243 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 = 0.4593716359D-01 E2= -0.1404986624D+00 alpha-beta T2 = 0.2773458418D+00 E2= -0.9001181893D+00 beta-beta T2 = 0.4593716359D-01 E2= -0.1404986624D+00 ANorm= 0.1170136816D+01 E2 = -0.1181115514D+01 EUMP2 = -0.31149353474862D+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 6.94D-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= 6.68D-01 1.02D-01. 63 vectors produced by pass 2 Test12= 1.07D-14 1.52D-09 XBig12= 1.17D-02 9.17D-03. 63 vectors produced by pass 3 Test12= 1.07D-14 1.52D-09 XBig12= 1.38D-04 1.25D-03. 63 vectors produced by pass 4 Test12= 1.07D-14 1.52D-09 XBig12= 1.00D-06 8.39D-05. 63 vectors produced by pass 5 Test12= 1.07D-14 1.52D-09 XBig12= 5.56D-09 7.07D-06. 51 vectors produced by pass 6 Test12= 1.07D-14 1.52D-09 XBig12= 2.84D-11 5.70D-07. 7 vectors produced by pass 7 Test12= 1.07D-14 1.52D-09 XBig12= 1.42D-13 4.63D-08. 3 vectors produced by pass 8 Test12= 1.07D-14 1.52D-09 XBig12= 7.28D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 439 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= 266556808 LASXX= 274836625 LTotXX= 274836625 LenRXX= 552677476 LTotAB= 277840851 MaxLAS= 315254940 LenRXY= 0 NonZer= 827514101 LenScr= 1246141440 LnRSAI= 315254940 LnScr1= 474738688 LExtra= 0 Total= 2588812544 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 = 0.4593716359D-01 E2= -0.1404986624D+00 alpha-beta T2 = 0.2773458418D+00 E2= -0.9001181893D+00 beta-beta T2 = 0.4593716359D-01 E2= -0.1404986624D+00 ANorm= 0.1654823356D+01 E2 = -0.1181115514D+01 EUMP2 = -0.31149353474862D+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=2.38D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.11D-04 Max=5.88D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-04 Max=1.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.12D-05 Max=5.01D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.93D-05 Max=2.35D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.53D-06 Max=4.80D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-06 Max=1.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.46D-07 Max=2.51D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=1.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.56D-08 Max=3.10D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.41D-09 Max=7.68D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.27D-09 Max=2.26D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.43D-10 Max=4.27D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.31D-10 Max=9.45D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=3.82D-11 Max=4.24D-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. 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 7.24% 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 -- -20.54726 -11.27516 -11.23178 -11.22275 -11.21706 Alpha occ. eigenvalues -- -11.21527 -11.20761 -1.35106 -1.09922 -1.02689 Alpha occ. eigenvalues -- -0.93886 -0.92877 -0.80724 -0.77441 -0.69659 Alpha occ. eigenvalues -- -0.64123 -0.62810 -0.60573 -0.56476 -0.55606 Alpha occ. eigenvalues -- -0.54135 -0.53206 -0.52755 -0.52009 -0.50409 Alpha occ. eigenvalues -- -0.47551 -0.46613 -0.44618 -0.42748 Alpha virt. eigenvalues -- 0.06722 0.07959 0.08129 0.08578 0.10376 Alpha virt. eigenvalues -- 0.10604 0.11217 0.11644 0.11966 0.13360 Alpha virt. eigenvalues -- 0.13655 0.14597 0.15196 0.16009 0.17062 Alpha virt. eigenvalues -- 0.17678 0.18512 0.19923 0.20493 0.21632 Alpha virt. eigenvalues -- 0.23237 0.25508 0.27641 0.27797 0.29276 Alpha virt. eigenvalues -- 0.30267 0.30861 0.31085 0.31677 0.33016 Alpha virt. eigenvalues -- 0.33350 0.35009 0.35482 0.35818 0.35984 Alpha virt. eigenvalues -- 0.37000 0.37597 0.38162 0.39359 0.40742 Alpha virt. eigenvalues -- 0.41589 0.43167 0.43652 0.44334 0.44956 Alpha virt. eigenvalues -- 0.48155 0.49272 0.50706 0.52303 0.55071 Alpha virt. eigenvalues -- 0.56808 0.58250 0.59252 0.62437 0.63493 Alpha virt. eigenvalues -- 0.64677 0.67489 0.70324 0.70800 0.72602 Alpha virt. eigenvalues -- 0.73721 0.75220 0.77312 0.79056 0.80035 Alpha virt. eigenvalues -- 0.80809 0.82488 0.83326 0.83989 0.84365 Alpha virt. eigenvalues -- 0.85091 0.85601 0.87047 0.88754 0.89195 Alpha virt. eigenvalues -- 0.90799 0.92474 0.93914 0.94248 0.94925 Alpha virt. eigenvalues -- 0.95405 0.99211 0.99919 1.04052 1.05930 Alpha virt. eigenvalues -- 1.08332 1.09708 1.10171 1.13669 1.14570 Alpha virt. eigenvalues -- 1.18760 1.21902 1.22315 1.23404 1.26270 Alpha virt. eigenvalues -- 1.27732 1.28352 1.32785 1.34551 1.37361 Alpha virt. eigenvalues -- 1.38344 1.39749 1.40408 1.42671 1.45479 Alpha virt. eigenvalues -- 1.48335 1.48893 1.52272 1.53719 1.54658 Alpha virt. eigenvalues -- 1.55971 1.57346 1.62125 1.63513 1.63896 Alpha virt. eigenvalues -- 1.68900 1.71222 1.72145 1.75164 1.76060 Alpha virt. eigenvalues -- 1.77382 1.78929 1.81044 1.86513 1.95596 Alpha virt. eigenvalues -- 1.98068 2.01683 2.02223 2.03420 2.09548 Alpha virt. eigenvalues -- 2.11031 2.13495 2.16106 2.17529 2.18142 Alpha virt. eigenvalues -- 2.23970 2.24787 2.31542 2.34227 2.38069 Alpha virt. eigenvalues -- 2.40409 2.42130 2.47298 2.49618 2.51859 Alpha virt. eigenvalues -- 2.54594 2.55673 2.56919 2.61047 2.61972 Alpha virt. eigenvalues -- 2.63022 2.64825 2.65961 2.67993 2.69772 Alpha virt. eigenvalues -- 2.70437 2.71503 2.72189 2.72595 2.74663 Alpha virt. eigenvalues -- 2.75249 2.77056 2.77655 2.80699 2.82090 Alpha virt. eigenvalues -- 2.88150 2.99101 2.99694 3.01764 3.02849 Alpha virt. eigenvalues -- 3.03615 3.04627 3.08140 3.10646 3.13347 Alpha virt. eigenvalues -- 3.19883 3.22494 3.23916 3.26184 3.34446 Alpha virt. eigenvalues -- 3.37339 3.39750 3.46222 3.50113 3.61359 Alpha virt. eigenvalues -- 3.63611 3.66077 3.70020 3.70734 3.71435 Alpha virt. eigenvalues -- 3.73629 3.75200 3.78000 3.79401 3.83474 Alpha virt. eigenvalues -- 3.84515 3.86949 3.88354 3.89320 3.92056 Alpha virt. eigenvalues -- 3.93976 3.97118 3.97931 3.99060 4.01551 Alpha virt. eigenvalues -- 4.04542 4.05440 4.06921 4.10709 4.11877 Alpha virt. eigenvalues -- 4.12245 4.18042 4.21418 4.23885 4.34668 Alpha virt. eigenvalues -- 4.40322 4.45733 4.61494 4.62709 4.63919 Alpha virt. eigenvalues -- 4.65474 4.66751 4.67589 4.70764 4.76997 Alpha virt. eigenvalues -- 4.81418 4.94811 4.99703 5.05257 5.66545 Alpha virt. eigenvalues -- 6.03136 6.39015 7.46437 7.60054 7.62344 Alpha virt. eigenvalues -- 7.76774 7.91961 25.02060 25.05587 25.13672 Alpha virt. eigenvalues -- 25.19070 25.21572 25.23841 51.70892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.646574 -0.277515 0.231010 -0.142081 -0.011106 0.000145 2 C -0.277515 6.009846 -0.906818 0.679297 -0.230867 0.001472 3 C 0.231010 -0.906818 6.673529 -0.918039 0.328869 0.040165 4 C -0.142081 0.679297 -0.918039 5.994762 -0.294924 -0.069497 5 C -0.011106 -0.230867 0.328869 -0.294924 5.747918 0.432295 6 H 0.000145 0.001472 0.040165 -0.069497 0.432295 0.551734 7 H -0.002003 0.002681 -0.025107 -0.032574 0.418848 -0.022983 8 H 0.000927 0.001679 -0.053413 0.052322 0.409646 -0.030316 9 C -0.004942 -0.014597 0.065757 -0.087639 -0.120702 -0.017837 10 H 0.001659 -0.001233 0.036219 -0.059960 -0.019204 0.003113 11 H -0.002888 -0.006584 -0.020300 0.001683 -0.011969 0.000138 12 H -0.000503 0.034396 -0.057827 0.022104 0.011106 -0.000079 13 H 0.003041 -0.011224 -0.076828 0.580056 -0.057912 -0.006303 14 H -0.004193 -0.073009 0.467904 -0.049851 -0.004874 -0.000057 15 H 0.001264 -0.065388 0.501056 -0.023982 -0.006187 -0.000315 16 O -0.152199 0.373469 -0.092081 -0.025661 0.005008 0.000030 17 H 0.030225 -0.039842 0.029455 -0.039191 -0.005105 0.000014 18 H -0.070170 0.421849 0.016481 -0.009662 0.012099 -0.000015 19 H 0.445578 -0.042172 -0.021932 -0.003670 -0.001224 -0.000001 20 H 0.422760 -0.062861 0.031906 0.001680 0.000342 0.000000 21 H 0.400404 -0.000725 -0.020313 0.000325 0.000275 0.000001 7 8 9 10 11 12 1 C -0.002003 0.000927 -0.004942 0.001659 -0.002888 -0.000503 2 C 0.002681 0.001679 -0.014597 -0.001233 -0.006584 0.034396 3 C -0.025107 -0.053413 0.065757 0.036219 -0.020300 -0.057827 4 C -0.032574 0.052322 -0.087639 -0.059960 0.001683 0.022104 5 C 0.418848 0.409646 -0.120702 -0.019204 -0.011969 0.011106 6 H -0.022983 -0.030316 -0.017837 0.003113 0.000138 -0.000079 7 H 0.554937 -0.031668 0.024279 0.000128 -0.000378 -0.000285 8 H -0.031668 0.535813 -0.018607 -0.000247 0.001733 -0.000364 9 C 0.024279 -0.018607 5.558294 0.432297 0.435506 0.386661 10 H 0.000128 -0.000247 0.432297 0.533953 -0.025221 -0.023979 11 H -0.000378 0.001733 0.435506 -0.025221 0.524808 -0.034272 12 H -0.000285 -0.000364 0.386661 -0.023979 -0.034272 0.565198 13 H -0.006290 0.005389 -0.081799 -0.004105 0.005144 -0.007540 14 H 0.002633 0.000070 0.016614 -0.000143 -0.000200 -0.000213 15 H -0.000046 0.001632 -0.025380 -0.000343 0.001524 0.000008 16 O 0.000073 -0.000088 0.002197 0.000154 -0.000145 -0.005844 17 H -0.000004 0.000020 0.016128 0.000884 -0.001305 0.003096 18 H 0.000061 -0.000028 -0.008509 -0.000069 0.000051 -0.002229 19 H -0.000004 0.000002 0.000033 -0.000002 0.000002 -0.000010 20 H 0.000000 0.000000 -0.000461 -0.000001 0.000000 -0.000002 21 H 0.000013 -0.000007 0.001530 0.000001 0.000006 -0.000003 13 14 15 16 17 18 1 C 0.003041 -0.004193 0.001264 -0.152199 0.030225 -0.070170 2 C -0.011224 -0.073009 -0.065388 0.373469 -0.039842 0.421849 3 C -0.076828 0.467904 0.501056 -0.092081 0.029455 0.016481 4 C 0.580056 -0.049851 -0.023982 -0.025661 -0.039191 -0.009662 5 C -0.057912 -0.004874 -0.006187 0.005008 -0.005105 0.012099 6 H -0.006303 -0.000057 -0.000315 0.000030 0.000014 -0.000015 7 H -0.006290 0.002633 -0.000046 0.000073 -0.000004 0.000061 8 H 0.005389 0.000070 0.001632 -0.000088 0.000020 -0.000028 9 C -0.081799 0.016614 -0.025380 0.002197 0.016128 -0.008509 10 H -0.004105 -0.000143 -0.000343 0.000154 0.000884 -0.000069 11 H 0.005144 -0.000200 0.001524 -0.000145 -0.001305 0.000051 12 H -0.007540 -0.000213 0.000008 -0.005844 0.003096 -0.002229 13 H 0.590879 -0.008763 0.005317 -0.000010 0.000425 -0.000181 14 H -0.008763 0.573195 -0.034106 0.008780 -0.001105 0.001171 15 H 0.005317 -0.034106 0.517220 -0.010591 0.001941 0.004269 16 O -0.000010 0.008780 -0.010591 8.120641 0.310106 -0.049202 17 H 0.000425 -0.001105 0.001941 0.310106 0.421342 -0.002519 18 H -0.000181 0.001171 0.004269 -0.049202 -0.002519 0.617827 19 H 0.000115 -0.000132 0.000493 0.008541 -0.000206 -0.004887 20 H 0.000000 0.000161 -0.000388 -0.003069 -0.000055 -0.004765 21 H 0.000003 0.001067 0.001779 -0.005044 -0.000285 0.006672 19 20 21 1 C 0.445578 0.422760 0.400404 2 C -0.042172 -0.062861 -0.000725 3 C -0.021932 0.031906 -0.020313 4 C -0.003670 0.001680 0.000325 5 C -0.001224 0.000342 0.000275 6 H -0.000001 0.000000 0.000001 7 H -0.000004 0.000000 0.000013 8 H 0.000002 0.000000 -0.000007 9 C 0.000033 -0.000461 0.001530 10 H -0.000002 -0.000001 0.000001 11 H 0.000002 0.000000 0.000006 12 H -0.000010 -0.000002 -0.000003 13 H 0.000115 0.000000 0.000003 14 H -0.000132 0.000161 0.001067 15 H 0.000493 -0.000388 0.001779 16 O 0.008541 -0.003069 -0.005044 17 H -0.000206 -0.000055 -0.000285 18 H -0.004887 -0.004765 0.006672 19 H 0.555986 -0.024343 -0.029802 20 H -0.024343 0.533931 -0.024019 21 H -0.029802 -0.024019 0.540134 Mulliken charges: 1 1 C -0.515987 2 C 0.208147 3 C -0.229695 4 C 0.424503 5 C -0.602331 6 H 0.118296 7 H 0.117690 8 H 0.125505 9 C -0.558820 10 H 0.126101 11 H 0.132667 12 H 0.110582 13 H 0.070586 14 H 0.105052 15 H 0.130224 16 O -0.485065 17 H 0.275980 18 H 0.071755 19 H 0.117637 20 H 0.129184 21 H 0.127989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141177 2 C 0.279902 3 C 0.005581 4 C 0.495089 5 C -0.240839 9 C -0.189471 16 O -0.209085 APT charges: 1 1 C 0.013860 2 C 0.475533 3 C -0.001877 4 C 0.116750 5 C 0.038558 6 H -0.024664 7 H -0.014389 8 H -0.011091 9 C 0.011513 10 H -0.012175 11 H -0.005539 12 H -0.022247 13 H -0.058820 14 H -0.028606 15 H -0.018054 16 O -0.619921 17 H 0.254733 18 H -0.081525 19 H -0.003145 20 H -0.007429 21 H -0.001465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001820 2 C 0.394008 3 C -0.048536 4 C 0.057930 5 C -0.011585 9 C -0.028448 16 O -0.365188 Electronic spatial extent (au): = 1050.7405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7793 Y= -0.6102 Z= -0.9070 Tot= 2.0883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9673 YY= -46.7578 ZZ= -47.2176 XY= -3.6437 XZ= -1.6283 YZ= -0.4309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6531 YY= 1.5564 ZZ= 1.0967 XY= -3.6437 XZ= -1.6283 YZ= -0.4309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5478 YYY= 6.9440 ZZZ= 1.4558 XYY= -1.2254 XXY= -3.9770 XXZ= -4.7172 XZZ= 0.9570 YZZ= 1.3611 YYZ= -0.5151 XYZ= -2.3392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.4316 YYYY= -325.8589 ZZZZ= -114.6783 XXXY= -11.3412 XXXZ= 2.2535 YYYX= 6.4582 YYYZ= 7.0081 ZZZX= 0.3390 ZZZY= 1.3564 XXYY= -236.3340 XXZZ= -184.9115 YYZZ= -76.1009 XXYZ= -4.6018 YYXZ= -0.6129 ZZXY= -0.7656 N-N= 3.340138278856D+02 E-N=-1.392764588652D+03 KE= 3.100645603101D+02 Exact polarizability: 87.650 -1.057 77.187 -0.286 -0.296 68.407 Approx polarizability: 64.921 -0.413 65.577 0.443 0.626 65.642 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 --- -0.0008 -0.0008 -0.0005 0.2246 0.6865 1.6177 Low frequencies --- 72.2445 114.8885 186.7127 Diagonal vibrational polarizability: 8.2916107 12.2247439 20.3283842 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 72.2445 114.8885 186.7127 Red. masses -- 2.8809 2.5283 2.5422 Frc consts -- 0.0089 0.0197 0.0522 IR Inten -- 0.2359 1.2031 0.8843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.17 -0.06 -0.06 -0.11 0.07 0.10 -0.07 2 6 0.03 -0.05 -0.04 -0.02 0.03 0.05 -0.06 -0.06 0.03 3 6 0.00 0.02 -0.02 -0.01 0.12 0.20 0.00 -0.10 0.13 4 6 0.00 0.07 0.01 0.02 0.00 0.03 0.05 -0.04 0.06 5 6 0.01 -0.06 -0.12 -0.01 -0.08 -0.12 -0.10 0.07 -0.11 6 1 0.01 -0.01 -0.09 0.03 -0.13 -0.24 0.00 0.15 -0.28 7 1 0.04 -0.03 -0.28 0.07 -0.07 -0.13 -0.18 0.06 -0.07 8 1 -0.01 -0.22 -0.09 -0.16 -0.11 -0.13 -0.27 0.10 -0.12 9 6 -0.06 0.03 0.22 -0.09 -0.02 -0.01 0.17 -0.02 0.06 10 1 -0.11 0.02 0.33 -0.04 -0.06 -0.18 0.17 0.05 0.09 11 1 0.02 -0.09 0.24 -0.27 -0.01 0.00 0.22 -0.02 0.05 12 1 -0.15 0.15 0.22 -0.01 0.01 0.12 0.17 -0.07 0.01 13 1 0.03 0.21 -0.01 0.17 -0.02 0.04 0.14 -0.02 0.05 14 1 -0.04 0.02 -0.03 0.00 0.07 0.42 0.00 -0.10 0.16 15 1 0.02 0.02 -0.02 -0.04 0.34 0.17 0.00 -0.04 0.12 16 8 0.01 0.05 -0.20 0.16 0.02 -0.01 -0.11 0.01 -0.06 17 1 0.02 0.04 -0.30 0.16 0.04 0.13 -0.16 -0.07 -0.01 18 1 0.09 -0.21 -0.08 -0.13 0.02 0.06 -0.18 -0.12 0.03 19 1 0.03 -0.14 0.31 -0.21 -0.05 -0.09 0.05 0.00 0.10 20 1 0.03 -0.11 0.14 -0.06 -0.13 -0.24 -0.06 0.16 -0.34 21 1 -0.07 0.12 0.22 0.07 -0.06 -0.13 0.32 0.29 -0.04 4 5 6 A A A Frequencies -- 246.3585 251.9469 270.5586 Red. masses -- 1.0355 1.1245 1.3280 Frc consts -- 0.0370 0.0421 0.0573 IR Inten -- 3.5645 20.0985 19.1171 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 -0.01 -0.08 -0.01 -0.01 2 6 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.03 0.05 0.01 3 6 0.00 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.02 0.02 4 6 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.04 0.00 5 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.04 -0.02 6 1 -0.06 0.36 0.38 -0.01 0.01 0.08 -0.02 0.07 0.08 7 1 -0.24 0.02 -0.47 0.01 -0.01 -0.04 -0.08 -0.03 -0.16 8 1 0.34 -0.43 0.10 0.08 -0.06 0.02 0.07 -0.18 0.01 9 6 0.01 0.01 -0.03 -0.02 0.00 -0.01 0.10 -0.03 0.00 10 1 0.07 0.03 -0.19 -0.05 -0.01 0.07 0.02 0.03 0.29 11 1 -0.14 0.02 -0.02 0.08 0.02 -0.02 0.45 0.00 -0.03 12 1 0.11 -0.02 0.07 -0.08 0.01 -0.09 -0.02 -0.11 -0.24 13 1 0.00 -0.01 0.01 -0.04 0.01 -0.02 0.00 -0.05 0.00 14 1 -0.01 -0.01 0.06 -0.02 0.01 -0.05 0.05 0.01 0.09 15 1 -0.01 0.03 0.02 -0.03 -0.02 -0.03 -0.03 0.09 0.02 16 8 -0.01 0.00 -0.01 0.01 -0.03 0.07 0.01 0.04 0.02 17 1 -0.08 -0.08 0.15 0.20 0.19 -0.32 0.22 0.29 -0.44 18 1 -0.02 -0.02 0.00 0.02 0.05 0.01 -0.03 0.06 0.02 19 1 0.01 -0.01 0.03 -0.22 -0.23 0.38 -0.05 0.10 -0.18 20 1 -0.01 0.01 -0.03 -0.05 -0.17 -0.47 -0.02 0.01 0.20 21 1 0.03 0.04 0.01 0.27 0.42 0.08 -0.21 -0.22 -0.05 7 8 9 A A A Frequencies -- 312.3713 324.8377 355.2715 Red. masses -- 1.6793 2.8441 1.1945 Frc consts -- 0.0965 0.1768 0.0888 IR Inten -- 24.9233 5.2671 17.0506 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 -0.02 0.03 -0.06 -0.06 -0.06 -0.02 0.00 2 6 0.05 -0.04 0.01 -0.01 -0.10 0.03 -0.02 0.02 -0.01 3 6 0.01 -0.03 0.02 0.01 0.01 0.09 0.02 -0.02 -0.01 4 6 -0.02 -0.01 0.02 0.09 0.12 0.03 0.04 0.00 0.01 5 6 -0.10 0.07 -0.01 0.18 -0.02 -0.02 0.04 0.01 0.01 6 1 -0.06 0.23 0.01 0.13 -0.13 0.01 0.04 -0.05 -0.03 7 1 -0.25 0.06 -0.07 0.34 0.01 -0.09 0.07 0.00 0.07 8 1 -0.08 0.02 0.00 0.17 -0.10 0.00 0.01 0.06 0.00 9 6 -0.12 -0.02 0.00 -0.06 0.13 -0.05 0.05 -0.01 0.03 10 1 -0.13 -0.12 -0.07 -0.16 -0.07 0.08 0.23 0.06 -0.42 11 1 -0.20 0.00 -0.01 0.07 0.27 -0.09 -0.41 -0.09 0.08 12 1 -0.15 0.05 0.03 -0.25 0.19 -0.24 0.32 0.00 0.39 13 1 -0.02 -0.02 0.02 0.16 0.11 0.04 0.04 0.01 0.01 14 1 -0.02 -0.03 0.01 -0.14 -0.01 0.15 0.02 -0.01 -0.05 15 1 0.03 -0.02 0.02 0.03 0.09 0.08 0.04 -0.05 -0.01 16 8 0.04 -0.05 0.02 -0.20 -0.07 0.03 -0.06 0.02 0.01 17 1 0.29 0.24 -0.55 -0.14 -0.03 -0.35 0.12 0.22 -0.43 18 1 0.05 -0.04 0.01 -0.05 -0.12 0.03 -0.02 0.02 -0.01 19 1 0.31 0.14 -0.18 0.05 0.03 -0.20 -0.11 0.00 -0.02 20 1 0.07 0.24 0.15 0.00 0.02 -0.01 -0.02 -0.07 0.02 21 1 0.09 -0.12 -0.06 0.07 -0.22 -0.11 -0.10 -0.04 -0.01 10 11 12 A A A Frequencies -- 404.0435 431.5838 497.1521 Red. masses -- 2.1004 1.7850 2.3684 Frc consts -- 0.2020 0.1959 0.3449 IR Inten -- 2.4351 1.1881 2.5434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.02 -0.03 -0.06 -0.01 -0.02 0.01 -0.01 2 6 0.05 0.04 0.01 0.04 0.05 0.03 -0.08 -0.04 0.20 3 6 0.08 0.00 0.01 0.08 -0.08 -0.02 -0.10 -0.12 0.02 4 6 0.11 -0.07 -0.07 0.02 0.02 0.17 0.01 0.02 -0.10 5 6 0.02 0.15 -0.01 -0.06 -0.03 -0.02 0.09 0.04 0.00 6 1 0.07 0.38 0.03 0.02 0.04 -0.15 0.01 -0.03 0.14 7 1 -0.27 0.11 0.04 -0.06 -0.01 -0.16 0.11 0.03 0.07 8 1 0.13 0.24 -0.02 -0.25 -0.18 0.00 0.26 0.11 0.00 9 6 -0.07 -0.12 0.04 -0.03 0.05 -0.05 -0.02 0.00 -0.01 10 1 -0.18 -0.29 0.20 -0.05 -0.09 -0.11 -0.05 -0.03 0.05 11 1 -0.02 -0.24 0.07 -0.04 0.32 -0.12 -0.02 -0.10 0.02 12 1 -0.27 0.11 0.03 -0.07 -0.05 -0.21 -0.07 0.09 0.04 13 1 0.13 -0.08 -0.06 0.03 0.02 0.16 0.05 0.03 -0.10 14 1 0.13 -0.01 0.10 0.09 0.00 -0.42 -0.05 -0.05 -0.33 15 1 0.05 0.09 0.00 0.21 -0.48 0.02 -0.32 -0.49 0.05 16 8 -0.07 0.07 0.02 0.01 0.08 -0.01 0.09 0.09 -0.07 17 1 -0.17 -0.06 0.04 -0.05 0.02 0.01 0.09 0.10 0.01 18 1 0.06 0.05 0.01 0.03 0.04 0.03 -0.16 -0.14 0.19 19 1 -0.26 -0.08 -0.01 -0.20 -0.04 -0.01 -0.05 0.10 -0.14 20 1 0.06 -0.29 -0.09 0.05 -0.20 -0.05 -0.13 0.14 -0.11 21 1 -0.04 -0.12 -0.03 -0.02 -0.09 -0.02 0.22 -0.14 -0.08 13 14 15 A A A Frequencies -- 509.3478 817.2385 867.5033 Red. masses -- 2.6432 2.4800 2.3000 Frc consts -- 0.4040 0.9759 1.0198 IR Inten -- 7.0741 0.4696 7.3261 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.13 -0.04 -0.01 -0.02 0.03 -0.07 0.06 0.03 2 6 0.14 -0.01 0.10 -0.02 -0.02 0.06 0.03 0.03 0.09 3 6 -0.04 0.07 -0.03 -0.07 0.22 -0.06 0.14 0.13 0.05 4 6 -0.12 0.00 -0.06 -0.01 0.04 0.11 0.03 -0.02 -0.08 5 6 -0.09 -0.07 0.03 0.09 0.06 -0.01 -0.09 -0.08 0.02 6 1 -0.13 -0.16 0.06 0.22 0.17 -0.21 -0.12 -0.01 0.12 7 1 -0.01 -0.06 0.05 0.07 0.08 -0.16 -0.23 -0.11 0.15 8 1 -0.06 -0.05 0.03 -0.15 -0.06 0.00 0.04 0.06 0.00 9 6 0.04 0.02 0.01 0.01 -0.20 0.01 -0.02 0.08 -0.03 10 1 0.13 0.27 -0.04 0.05 -0.15 -0.06 -0.01 0.28 0.13 11 1 0.04 -0.08 0.04 0.06 -0.06 -0.03 0.07 -0.21 0.04 12 1 0.20 -0.09 0.10 0.09 -0.39 -0.09 0.03 0.18 0.13 13 1 -0.19 0.01 -0.06 -0.07 0.00 0.12 0.21 -0.14 -0.05 14 1 -0.04 0.05 0.08 -0.11 0.28 -0.38 0.26 0.21 -0.33 15 1 -0.16 0.16 -0.04 -0.04 -0.12 -0.03 0.16 -0.25 0.08 16 8 -0.08 0.13 0.00 -0.02 -0.06 -0.03 -0.03 -0.14 -0.06 17 1 -0.21 -0.05 -0.15 -0.01 -0.04 -0.02 0.00 -0.10 -0.07 18 1 0.24 -0.07 0.08 0.12 -0.12 0.01 0.05 -0.16 0.03 19 1 -0.08 -0.03 -0.16 0.05 0.06 -0.09 -0.22 0.17 -0.11 20 1 0.16 -0.21 -0.20 -0.17 0.18 -0.12 -0.14 0.08 -0.11 21 1 0.38 -0.32 -0.11 0.26 -0.09 -0.03 0.12 -0.09 -0.03 16 17 18 A A A Frequencies -- 888.9904 936.0687 954.0374 Red. masses -- 1.5224 1.1615 1.9608 Frc consts -- 0.7089 0.5996 1.0515 IR Inten -- 0.9061 1.8828 12.8963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.05 0.00 -0.01 0.00 0.02 0.12 0.02 2 6 0.01 -0.03 0.07 -0.01 -0.01 0.00 0.09 0.08 0.03 3 6 0.03 -0.05 -0.13 0.00 0.00 0.00 0.00 -0.09 0.05 4 6 0.04 -0.02 0.01 0.02 0.02 0.00 -0.09 0.04 0.01 5 6 0.00 -0.02 0.03 -0.02 0.04 0.06 0.02 0.09 -0.03 6 1 0.10 0.07 -0.12 0.04 -0.11 -0.16 -0.09 -0.17 0.03 7 1 -0.08 -0.02 -0.03 0.25 0.11 -0.28 0.36 0.15 -0.16 8 1 -0.17 -0.06 0.03 -0.32 -0.32 0.11 0.07 -0.08 0.00 9 6 0.03 0.04 0.03 0.04 0.00 -0.07 -0.03 -0.06 0.00 10 1 -0.01 -0.22 -0.09 -0.06 -0.06 0.16 0.01 0.08 0.00 11 1 -0.12 0.24 -0.01 -0.02 -0.44 0.05 0.05 -0.05 -0.01 12 1 -0.09 0.10 -0.06 -0.09 0.41 0.20 0.06 -0.21 -0.03 13 1 -0.22 0.10 -0.02 -0.16 -0.33 0.06 -0.15 0.03 0.01 14 1 0.08 -0.13 0.33 -0.02 0.00 -0.01 -0.02 -0.10 0.12 15 1 -0.08 0.38 -0.16 0.00 -0.01 0.00 -0.03 0.00 0.04 16 8 0.02 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.10 -0.06 17 1 0.01 -0.02 0.01 0.00 0.01 0.00 0.03 -0.05 -0.01 18 1 0.24 -0.09 0.03 -0.02 0.00 0.00 0.07 0.00 0.01 19 1 -0.22 0.20 -0.15 0.03 -0.02 0.01 -0.53 0.23 -0.06 20 1 -0.22 0.15 -0.18 -0.01 0.02 0.01 0.28 -0.34 -0.01 21 1 0.24 -0.14 -0.04 0.00 0.01 0.00 -0.13 -0.14 -0.03 19 20 21 A A A Frequencies -- 978.8735 995.4161 1052.6732 Red. masses -- 1.5437 1.6285 1.5397 Frc consts -- 0.8715 0.9507 1.0052 IR Inten -- 1.4035 13.1816 3.1482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.10 -0.02 0.02 0.00 -0.06 -0.05 2 6 0.00 -0.04 0.00 0.02 -0.08 -0.03 -0.04 0.04 0.11 3 6 0.05 -0.04 0.00 0.10 -0.03 0.01 0.12 0.02 -0.01 4 6 -0.06 -0.07 0.01 -0.06 0.05 0.01 -0.05 -0.02 -0.05 5 6 0.12 0.02 -0.01 -0.05 0.07 -0.05 0.00 0.05 0.01 6 1 0.31 0.27 -0.24 -0.29 -0.29 0.22 -0.02 -0.09 -0.04 7 1 -0.12 0.00 -0.08 0.34 0.11 -0.03 0.18 0.09 -0.13 8 1 -0.12 0.04 -0.03 0.23 -0.02 -0.01 -0.06 -0.10 0.03 9 6 -0.12 0.06 -0.02 -0.02 -0.06 -0.01 0.00 0.00 0.04 10 1 0.02 0.63 0.09 0.01 0.05 0.01 0.02 -0.05 -0.09 11 1 0.18 -0.12 0.01 0.05 -0.09 -0.01 -0.04 0.20 -0.01 12 1 0.20 -0.24 0.07 0.04 -0.14 -0.01 -0.01 -0.11 -0.09 13 1 -0.16 -0.24 0.04 0.10 0.06 0.01 -0.35 0.12 -0.08 14 1 0.03 -0.06 0.09 0.05 -0.04 0.06 0.52 0.03 0.05 15 1 0.11 0.03 -0.01 0.40 0.04 0.01 -0.18 0.04 -0.02 16 8 0.01 0.03 0.02 0.02 0.06 0.04 -0.02 -0.03 -0.03 17 1 -0.01 0.01 0.00 -0.06 -0.04 -0.04 -0.03 -0.06 -0.05 18 1 0.02 -0.03 0.00 0.20 -0.08 -0.05 -0.32 0.08 0.14 19 1 0.03 0.00 -0.01 0.13 0.02 -0.07 0.29 -0.20 0.13 20 1 -0.08 0.07 -0.02 -0.33 0.30 -0.11 -0.01 0.08 0.14 21 1 0.02 0.01 0.00 0.17 0.02 0.00 -0.13 0.18 0.03 22 23 24 A A A Frequencies -- 1067.7235 1127.6799 1165.5732 Red. masses -- 1.8443 2.0921 1.9945 Frc consts -- 1.2388 1.5675 1.5965 IR Inten -- 37.7159 1.5331 24.5514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 -0.09 0.05 0.04 0.00 -0.02 -0.07 -0.03 2 6 0.16 -0.10 0.05 -0.10 -0.10 0.03 0.03 0.15 0.11 3 6 -0.01 0.01 0.02 0.11 0.00 -0.05 -0.04 -0.08 -0.07 4 6 0.02 0.05 -0.03 0.07 0.17 -0.06 0.08 0.07 0.07 5 6 -0.01 -0.03 0.04 -0.05 -0.05 0.07 -0.03 -0.02 0.00 6 1 0.06 0.06 -0.06 0.01 0.02 -0.03 -0.06 -0.02 0.07 7 1 -0.12 -0.04 0.00 -0.16 -0.05 0.01 -0.04 -0.03 0.08 8 1 -0.13 -0.02 0.03 -0.23 -0.08 0.07 0.01 0.00 0.01 9 6 0.00 -0.04 0.00 -0.05 -0.08 -0.03 -0.05 -0.03 -0.06 10 1 0.03 0.00 -0.04 0.01 0.12 0.00 -0.01 0.23 0.08 11 1 0.01 -0.01 -0.01 0.14 -0.17 -0.02 0.13 -0.26 0.00 12 1 0.01 -0.07 -0.03 0.12 -0.27 -0.01 0.10 -0.08 0.08 13 1 -0.05 0.10 -0.04 0.03 0.36 -0.10 0.33 0.09 0.07 14 1 -0.24 0.01 -0.05 -0.14 -0.04 0.06 -0.25 -0.14 0.18 15 1 -0.22 -0.09 0.03 0.12 0.14 -0.06 0.02 0.19 -0.09 16 8 0.03 0.03 0.02 -0.01 0.03 0.01 -0.02 -0.05 -0.07 17 1 -0.30 -0.44 -0.36 0.18 0.30 0.22 -0.01 -0.05 -0.03 18 1 0.03 0.00 0.09 -0.34 -0.18 0.04 0.13 0.48 0.17 19 1 -0.02 -0.04 0.10 -0.18 0.03 0.04 0.28 -0.14 0.05 20 1 -0.02 0.06 0.14 0.19 -0.20 0.03 -0.11 0.16 0.08 21 1 -0.44 0.31 0.01 -0.12 -0.09 -0.01 0.07 0.14 0.03 25 26 27 A A A Frequencies -- 1193.1854 1209.6245 1268.4967 Red. masses -- 2.0944 1.8661 1.2824 Frc consts -- 1.7568 1.6087 1.2158 IR Inten -- 8.5196 3.3221 13.5179 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.05 0.02 0.03 -0.02 0.02 0.01 0.03 2 6 -0.05 -0.10 0.13 -0.02 -0.06 0.02 -0.05 0.00 0.03 3 6 0.02 0.05 -0.12 -0.04 0.05 -0.09 -0.02 0.00 0.01 4 6 -0.08 -0.04 0.14 0.15 -0.12 0.00 -0.04 -0.01 -0.11 5 6 0.02 -0.01 -0.11 -0.07 0.08 0.02 0.01 0.00 0.05 6 1 -0.07 0.05 0.14 -0.18 -0.26 0.04 0.09 0.01 -0.11 7 1 0.01 -0.04 0.16 0.31 0.13 -0.11 -0.02 0.02 -0.11 8 1 0.34 0.22 -0.12 0.01 -0.23 0.08 -0.13 -0.06 0.04 9 6 0.04 0.02 -0.05 -0.08 0.04 0.06 0.02 0.00 0.06 10 1 -0.04 -0.09 0.11 0.03 0.25 -0.06 0.05 -0.07 -0.10 11 1 -0.07 -0.18 0.02 0.10 0.26 -0.01 -0.05 0.19 0.00 12 1 -0.05 0.26 0.09 0.08 -0.22 -0.03 -0.08 -0.03 -0.10 13 1 -0.04 -0.19 0.17 0.46 -0.34 0.04 0.14 -0.13 -0.08 14 1 -0.01 0.02 0.06 -0.02 0.04 -0.04 -0.24 0.00 -0.04 15 1 0.36 0.19 -0.13 -0.19 0.07 -0.10 0.65 0.02 0.02 16 8 0.01 0.01 -0.01 0.01 0.01 0.01 0.03 0.00 -0.01 17 1 -0.04 -0.06 -0.06 -0.02 -0.02 -0.01 -0.14 -0.23 -0.17 18 1 -0.22 0.02 0.18 -0.03 -0.07 0.02 -0.11 0.41 0.14 19 1 -0.14 -0.04 0.12 -0.09 0.00 0.04 -0.03 0.02 0.01 20 1 0.21 -0.16 0.11 0.10 -0.08 0.03 0.04 -0.05 -0.02 21 1 -0.26 0.04 -0.01 -0.12 0.00 -0.01 0.09 -0.10 -0.01 28 29 30 A A A Frequencies -- 1282.8547 1313.3999 1371.6746 Red. masses -- 1.2832 1.1989 1.4237 Frc consts -- 1.2442 1.2185 1.5782 IR Inten -- 39.0952 2.0023 2.6692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.08 0.01 0.02 -0.04 -0.01 -0.02 0.02 2 6 0.05 -0.01 0.07 -0.03 -0.02 0.02 0.06 0.02 0.00 3 6 0.00 0.01 0.02 -0.09 -0.02 0.00 0.06 0.01 -0.04 4 6 -0.03 -0.01 -0.05 -0.04 0.00 0.00 -0.13 -0.08 0.01 5 6 0.01 0.01 0.01 0.02 0.00 0.05 0.02 0.02 0.04 6 1 0.03 -0.01 -0.04 0.10 0.05 -0.09 0.10 0.02 -0.12 7 1 -0.01 0.01 -0.04 0.01 0.02 -0.08 0.06 0.05 -0.14 8 1 -0.03 -0.01 0.01 -0.11 -0.03 0.04 -0.04 -0.01 0.04 9 6 0.02 0.02 0.03 0.00 0.00 -0.03 0.04 0.00 -0.02 10 1 0.00 -0.13 -0.03 -0.02 0.00 0.04 0.00 0.02 0.09 11 1 -0.05 0.11 0.01 0.00 -0.12 0.00 -0.13 0.04 -0.01 12 1 -0.02 -0.03 -0.05 0.02 0.02 0.01 -0.08 0.16 0.01 13 1 0.01 -0.18 -0.02 0.42 0.34 -0.05 0.61 0.32 -0.05 14 1 -0.26 -0.01 -0.01 0.64 0.03 0.03 -0.30 -0.04 0.04 15 1 0.24 -0.04 0.03 0.19 0.02 0.00 -0.17 0.02 -0.04 16 8 -0.05 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.00 0.01 17 1 0.29 0.45 0.36 -0.04 -0.07 -0.05 0.05 0.08 0.05 18 1 0.44 -0.18 -0.01 0.37 -0.11 -0.05 -0.42 -0.19 0.00 19 1 0.05 -0.11 0.08 0.00 -0.04 0.06 -0.02 0.04 -0.07 20 1 0.00 0.07 0.14 0.09 -0.08 0.05 -0.09 0.09 -0.02 21 1 -0.21 0.21 0.00 -0.09 0.02 -0.02 0.01 0.06 0.03 31 32 33 A A A Frequencies -- 1383.3880 1394.6991 1413.0004 Red. masses -- 1.3649 1.3187 1.3244 Frc consts -- 1.5390 1.5114 1.5579 IR Inten -- 4.6365 5.0643 4.5481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.04 0.00 -0.02 0.02 -0.04 0.02 2 6 0.02 0.06 0.00 0.04 0.09 0.03 0.08 -0.02 -0.01 3 6 -0.01 -0.05 -0.03 -0.08 -0.01 -0.01 -0.06 0.01 -0.01 4 6 -0.05 0.13 -0.02 0.07 -0.05 -0.01 0.02 -0.03 0.00 5 6 0.02 -0.03 -0.01 -0.02 0.00 0.00 0.03 0.03 -0.01 6 1 0.00 0.07 0.07 0.01 -0.02 -0.06 -0.07 -0.13 0.08 7 1 -0.10 -0.04 0.02 0.06 0.01 0.00 -0.14 -0.01 0.09 8 1 -0.08 0.08 -0.03 0.09 -0.03 0.01 -0.12 -0.14 0.02 9 6 0.01 0.00 0.05 -0.01 -0.01 -0.01 -0.02 0.11 0.01 10 1 0.02 -0.15 -0.09 0.01 0.12 0.01 -0.10 -0.39 -0.12 11 1 -0.03 0.00 0.04 0.04 0.03 -0.02 0.11 -0.40 0.12 12 1 -0.01 -0.15 -0.12 -0.01 0.05 0.05 0.20 -0.31 -0.13 13 1 0.30 -0.66 0.14 -0.29 0.23 -0.07 -0.04 0.10 -0.03 14 1 0.22 -0.04 0.03 -0.12 -0.01 -0.02 0.13 0.01 0.04 15 1 -0.05 0.14 -0.05 0.45 0.07 -0.01 0.19 -0.05 0.00 16 8 0.01 0.00 0.02 0.01 -0.01 0.02 -0.02 0.00 -0.01 17 1 -0.04 -0.08 -0.05 -0.05 -0.09 -0.06 0.05 0.09 0.06 18 1 -0.22 -0.40 -0.09 -0.27 -0.62 -0.11 -0.33 0.08 0.06 19 1 0.10 -0.01 -0.02 0.16 -0.05 0.03 -0.19 0.10 -0.14 20 1 0.02 -0.04 0.02 0.07 -0.09 0.11 -0.14 0.19 -0.07 21 1 0.07 0.02 0.00 0.15 0.03 -0.02 -0.12 0.14 0.08 34 35 36 A A A Frequencies -- 1419.3170 1433.4344 1446.0709 Red. masses -- 1.3289 1.2691 1.5345 Frc consts -- 1.5773 1.5363 1.8906 IR Inten -- 16.4116 15.4039 15.4199 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.02 -0.07 0.05 0.00 -0.09 0.05 0.01 2 6 0.07 -0.02 -0.01 0.03 -0.03 -0.01 0.13 -0.08 -0.01 3 6 -0.07 -0.01 0.00 0.01 0.01 0.00 -0.07 0.01 0.00 4 6 0.03 0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 -0.07 -0.05 0.03 -0.07 -0.04 0.04 0.04 0.02 -0.02 6 1 0.14 0.24 -0.19 0.16 0.23 -0.25 -0.09 -0.11 0.15 7 1 0.28 0.02 -0.15 0.33 0.04 -0.20 -0.17 -0.02 0.12 8 1 0.26 0.24 -0.01 0.32 0.24 0.00 -0.20 -0.13 0.00 9 6 0.00 -0.06 0.00 -0.01 0.07 0.01 0.00 -0.05 -0.01 10 1 0.05 0.18 0.03 -0.06 -0.26 -0.10 0.03 0.17 0.09 11 1 0.02 0.22 -0.07 0.08 -0.25 0.08 -0.02 0.24 -0.08 12 1 -0.07 0.13 0.10 0.12 -0.20 -0.09 -0.05 0.15 0.13 13 1 -0.06 -0.11 0.02 0.03 0.01 -0.01 0.02 -0.02 0.01 14 1 0.26 0.01 0.00 -0.02 0.00 0.05 0.28 0.04 -0.04 15 1 0.13 0.02 0.00 -0.07 -0.07 0.01 0.08 0.03 0.00 16 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.02 17 1 0.07 0.12 0.09 0.04 0.07 0.05 0.16 0.26 0.19 18 1 -0.22 0.11 0.06 -0.05 0.14 0.05 -0.30 0.30 0.13 19 1 -0.27 0.12 -0.17 0.29 -0.06 0.11 0.30 -0.02 0.05 20 1 -0.18 0.25 -0.09 0.13 -0.25 0.04 0.09 -0.25 0.00 21 1 -0.21 0.19 0.10 0.24 -0.17 -0.09 0.25 -0.13 -0.07 37 38 39 A A A Frequencies -- 1488.6009 1512.9622 1518.3493 Red. masses -- 1.0869 1.0515 1.0500 Frc consts -- 1.4190 1.4182 1.4262 IR Inten -- 2.4606 3.2835 3.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.03 -0.03 0.00 0.00 0.01 2 6 0.01 -0.01 0.00 0.03 0.01 -0.02 -0.01 0.00 0.01 3 6 0.00 -0.06 0.05 -0.01 0.00 0.00 0.00 -0.01 0.01 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 5 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.02 0.02 6 1 0.04 0.02 -0.08 -0.03 -0.01 0.06 -0.14 -0.18 0.24 7 1 0.02 0.00 0.06 0.00 0.01 -0.08 -0.09 0.04 -0.50 8 1 0.08 -0.07 0.02 -0.06 0.09 -0.02 -0.22 0.49 -0.09 9 6 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 10 1 -0.04 -0.03 0.09 0.01 -0.02 -0.05 0.00 -0.14 -0.17 11 1 -0.10 -0.04 0.02 0.09 0.02 -0.01 0.36 0.07 -0.05 12 1 0.05 -0.07 -0.03 0.01 0.03 0.05 0.08 0.12 0.24 13 1 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 14 1 -0.01 0.11 -0.67 0.03 -0.01 0.03 -0.04 0.02 -0.13 15 1 -0.05 0.68 -0.03 0.01 -0.03 0.00 -0.01 0.13 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 -0.02 0.00 18 1 0.00 0.03 0.01 -0.09 -0.02 -0.01 0.02 -0.01 0.00 19 1 0.01 -0.03 0.05 -0.26 -0.33 0.55 0.06 0.06 -0.10 20 1 -0.04 0.03 -0.05 -0.16 0.39 0.13 0.02 -0.07 -0.05 21 1 -0.06 -0.06 -0.01 0.01 -0.50 -0.16 -0.03 0.08 0.03 40 41 42 A A A Frequencies -- 1521.8252 1527.4783 1532.3847 Red. masses -- 1.0455 1.0470 1.0558 Frc consts -- 1.4266 1.4393 1.4607 IR Inten -- 5.5278 4.0669 5.3925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.04 0.01 0.01 5 6 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.03 0.00 6 1 -0.03 0.51 0.37 0.00 0.03 0.01 0.10 -0.11 -0.30 7 1 0.45 0.00 0.25 0.02 0.00 0.04 -0.16 -0.03 0.21 8 1 -0.38 -0.07 -0.03 -0.01 -0.03 0.00 0.28 -0.27 0.07 9 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.03 -0.02 0.02 10 1 0.10 0.04 -0.27 0.02 0.02 -0.05 0.13 -0.08 -0.47 11 1 0.18 -0.10 0.03 0.03 -0.02 0.00 0.54 -0.01 -0.03 12 1 -0.15 0.10 -0.07 -0.04 0.03 -0.02 -0.12 0.26 0.16 13 1 0.03 0.07 -0.03 0.00 0.01 0.00 0.05 -0.01 0.02 14 1 -0.04 0.01 -0.06 -0.03 -0.02 0.07 0.01 0.00 -0.04 15 1 0.01 0.05 0.00 0.05 -0.05 0.00 -0.04 0.04 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.02 18 1 0.01 0.00 0.00 0.01 -0.07 0.00 0.02 0.00 0.00 19 1 -0.02 0.01 -0.02 0.38 -0.04 0.05 -0.02 0.00 0.00 20 1 0.02 -0.01 0.05 -0.15 -0.09 -0.65 0.01 0.00 0.03 21 1 0.04 0.04 0.01 -0.53 -0.30 -0.01 0.02 0.02 0.00 43 44 45 A A A Frequencies -- 1550.6561 3011.2560 3039.1073 Red. masses -- 1.0479 1.0834 1.0707 Frc consts -- 1.4846 5.7879 5.8267 IR Inten -- 12.0333 32.4036 4.5351 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 -0.01 0.01 0.00 -0.01 0.02 -0.08 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.04 4 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.05 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.19 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 7 1 0.14 -0.01 0.21 0.00 0.00 0.00 0.01 -0.04 0.00 8 1 -0.04 -0.16 0.02 0.00 0.00 0.01 0.00 -0.01 -0.04 9 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.22 -0.35 0.29 0.00 0.00 0.00 0.02 -0.01 0.01 11 1 0.16 0.34 -0.12 0.00 0.00 -0.01 -0.01 -0.03 -0.13 12 1 0.44 -0.06 0.49 0.00 0.00 0.00 -0.02 -0.01 0.02 13 1 0.05 -0.04 -0.02 0.00 -0.01 -0.05 -0.01 0.13 0.66 14 1 -0.04 -0.01 0.04 0.00 0.03 0.01 -0.03 0.38 0.09 15 1 0.02 -0.04 0.00 0.00 -0.01 -0.13 0.01 -0.07 -0.60 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.05 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 0.11 -0.23 0.95 -0.01 0.01 -0.05 19 1 0.01 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.02 -0.01 20 1 0.00 0.00 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 21 1 -0.01 -0.01 0.00 0.00 0.01 -0.05 0.00 -0.01 0.03 46 47 48 A A A Frequencies -- 3043.4777 3045.4879 3052.8694 Red. masses -- 1.0517 1.0544 1.0364 Frc consts -- 5.7397 5.7621 5.6912 IR Inten -- 28.0187 19.9915 26.8002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 0.01 -0.01 4 6 0.00 0.01 0.03 0.00 -0.01 -0.04 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.04 0.02 -0.02 6 1 0.00 0.00 0.00 0.09 -0.03 0.05 -0.46 0.15 -0.23 7 1 0.00 -0.02 0.00 -0.01 0.10 0.02 0.07 -0.52 -0.08 8 1 0.00 0.01 0.07 0.01 -0.04 -0.19 -0.02 0.12 0.60 9 6 0.00 -0.03 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 10 1 -0.30 0.08 -0.11 -0.31 0.08 -0.11 -0.05 0.01 -0.02 11 1 0.04 0.12 0.50 0.03 0.09 0.39 0.00 0.02 0.06 12 1 0.27 0.21 -0.21 0.29 0.22 -0.23 0.06 0.05 -0.04 13 1 0.01 -0.08 -0.41 -0.01 0.10 0.52 0.00 0.03 0.14 14 1 -0.02 0.38 0.09 0.02 -0.33 -0.08 0.01 -0.11 -0.02 15 1 0.01 -0.04 -0.35 0.00 0.03 0.26 0.00 0.01 0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.07 0.01 -0.02 0.08 0.00 0.00 0.02 19 1 0.00 -0.02 -0.02 0.00 0.02 0.01 0.00 0.01 0.01 20 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 21 1 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 -0.02 49 50 51 A A A Frequencies -- 3069.7740 3096.3389 3126.2893 Red. masses -- 1.0348 1.1026 1.1023 Frc consts -- 5.7456 6.2284 6.3478 IR Inten -- 16.0474 20.2393 21.5714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 -0.06 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 6 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.08 -0.03 0.03 7 1 0.00 -0.01 0.00 0.01 -0.04 -0.01 -0.01 0.08 0.01 8 1 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.01 0.03 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 0.08 10 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.03 11 1 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.05 -0.16 -0.61 12 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.50 0.40 -0.38 13 1 0.00 0.00 0.02 0.00 0.03 0.14 0.00 -0.02 -0.09 14 1 0.00 -0.01 0.00 -0.05 0.73 0.15 0.00 -0.02 0.00 15 1 0.00 0.01 0.07 -0.01 0.05 0.63 0.00 0.00 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.01 -0.02 0.06 0.00 0.00 -0.01 19 1 -0.05 -0.47 -0.32 0.00 -0.02 -0.01 0.00 0.00 0.00 20 1 0.42 0.27 -0.15 -0.03 -0.02 0.01 0.00 0.00 0.00 21 1 0.05 -0.16 0.61 0.00 0.01 -0.05 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3132.5224 3135.4843 3143.0191 Red. masses -- 1.1006 1.1009 1.1022 Frc consts -- 6.3628 6.3770 6.4154 IR Inten -- 13.0606 41.6885 28.8467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.02 0.01 0.03 -0.02 -0.03 -0.07 0.05 -0.07 0.01 6 1 -0.23 0.08 -0.11 0.35 -0.12 0.15 -0.59 0.18 -0.29 7 1 0.02 -0.09 0.00 -0.06 0.41 0.04 -0.08 0.71 0.10 8 1 0.02 -0.06 -0.30 -0.04 0.12 0.66 0.01 -0.01 0.03 9 6 -0.08 0.00 -0.03 -0.03 0.00 -0.03 0.01 0.00 0.00 10 1 0.73 -0.21 0.26 0.32 -0.09 0.11 -0.10 0.03 -0.03 11 1 0.00 0.07 0.27 0.01 0.06 0.23 0.00 -0.01 -0.04 12 1 0.20 0.17 -0.18 0.00 0.00 -0.01 -0.02 -0.02 0.02 13 1 0.00 0.00 -0.01 0.00 0.03 0.13 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.02 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3157.7574 3166.4742 3856.7728 Red. masses -- 1.1023 1.1028 1.0656 Frc consts -- 6.4761 6.5148 9.3388 IR Inten -- 19.8664 16.6265 47.3639 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.09 -0.06 -0.07 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.79 -0.60 0.04 18 1 0.01 -0.02 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.05 0.50 0.32 0.04 0.46 0.32 0.00 0.00 0.00 20 1 -0.22 -0.14 0.05 0.66 0.40 -0.23 0.00 0.00 0.00 21 1 0.07 -0.20 0.72 -0.03 0.03 -0.16 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 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 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 -- 407.811521199.965721477.05959 X 0.99968 -0.02430 -0.00745 Y 0.02416 0.99954 -0.01817 Z 0.00789 0.01798 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21239 0.07218 0.05864 Rotational constants (GHZ): 4.42543 1.50399 1.22185 Zero-point vibrational energy 512522.8 (Joules/Mol) 122.49590 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.94 165.30 268.64 354.45 362.49 (Kelvin) 389.27 449.43 467.37 511.16 581.33 620.95 715.29 732.84 1175.82 1248.14 1279.06 1346.79 1372.65 1408.38 1432.18 1514.56 1536.21 1622.48 1677.00 1716.73 1740.38 1825.08 1845.74 1889.69 1973.53 1990.38 2006.66 2032.99 2042.08 2062.39 2080.57 2141.76 2176.81 2184.56 2189.56 2197.70 2204.76 2231.05 4332.52 4372.59 4378.88 4381.77 4392.39 4416.71 4454.94 4498.03 4507.00 4511.26 4522.10 4543.30 4555.84 5549.03 Zero-point correction= 0.195210 (Hartree/Particle) Thermal correction to Energy= 0.204343 Thermal correction to Enthalpy= 0.205287 Thermal correction to Gibbs Free Energy= 0.162108 Sum of electronic and zero-point Energies= -311.298325 Sum of electronic and thermal Energies= -311.289192 Sum of electronic and thermal Enthalpies= -311.288248 Sum of electronic and thermal Free Energies= -311.331427 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.227 33.716 90.878 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.780 Rotational 0.889 2.981 28.071 Vibrational 126.449 27.755 23.027 Vibration 1 0.598 1.967 4.091 Vibration 2 0.608 1.937 3.185 Vibration 3 0.632 1.858 2.260 Vibration 4 0.661 1.769 1.756 Vibration 5 0.664 1.759 1.717 Vibration 6 0.674 1.727 1.593 Vibration 7 0.701 1.650 1.350 Vibration 8 0.709 1.626 1.286 Vibration 9 0.731 1.564 1.143 Vibration 10 0.769 1.461 0.948 Vibration 11 0.793 1.401 0.853 Vibration 12 0.853 1.256 0.665 Vibration 13 0.864 1.229 0.635 Q Log10(Q) Ln(Q) Total Bot 0.272808D-74 -74.564142 -171.690282 Total V=0 0.168216D+16 15.225868 35.058857 Vib (Bot) 0.221043D-87 -87.655524 -201.834303 Vib (Bot) 1 0.285391D+01 0.455440 1.048690 Vib (Bot) 2 0.178081D+01 0.250617 0.577067 Vib (Bot) 3 0.107319D+01 0.030676 0.070633 Vib (Bot) 4 0.793585D+00 -0.100407 -0.231195 Vib (Bot) 5 0.773937D+00 -0.111294 -0.256264 Vib (Bot) 6 0.714102D+00 -0.146240 -0.336729 Vib (Bot) 7 0.604511D+00 -0.218596 -0.503335 Vib (Bot) 8 0.577014D+00 -0.238813 -0.549888 Vib (Bot) 9 0.517534D+00 -0.286061 -0.658680 Vib (Bot) 10 0.439822D+00 -0.356723 -0.821385 Vib (Bot) 11 0.403220D+00 -0.394458 -0.908272 Vib (Bot) 12 0.331424D+00 -0.479616 -1.104357 Vib (Bot) 13 0.319987D+00 -0.494868 -1.139475 Vib (V=0) 0.136297D+03 2.134486 4.914836 Vib (V=0) 1 0.339738D+01 0.531144 1.223004 Vib (V=0) 2 0.234967D+01 0.371007 0.854275 Vib (V=0) 3 0.168395D+01 0.226329 0.521141 Vib (V=0) 4 0.143796D+01 0.157748 0.363228 Vib (V=0) 5 0.142140D+01 0.152717 0.351643 Vib (V=0) 6 0.137175D+01 0.137274 0.316085 Vib (V=0) 7 0.128450D+01 0.108733 0.250366 Vib (V=0) 8 0.126351D+01 0.101578 0.233893 Vib (V=0) 9 0.121961D+01 0.086222 0.198533 Vib (V=0) 10 0.116592D+01 0.066667 0.153507 Vib (V=0) 11 0.114233D+01 0.057791 0.133069 Vib (V=0) 12 0.109987D+01 0.041341 0.095190 Vib (V=0) 13 0.109363D+01 0.038869 0.089499 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405529D+08 7.608022 17.518119 Rotational 0.304340D+06 5.483360 12.625902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001207 0.000003293 -0.000003068 2 6 0.000001460 -0.000001798 0.000001812 3 6 -0.000000164 -0.000001242 0.000001261 4 6 0.000001763 -0.000004164 -0.000003533 5 6 0.000003375 0.000000684 0.000002063 6 1 0.000000051 0.000000856 -0.000001757 7 1 -0.000001694 0.000001157 0.000001435 8 1 -0.000000522 -0.000002032 0.000000522 9 6 0.000006039 0.000003016 0.000001130 10 1 -0.000003507 0.000000097 -0.000002404 11 1 -0.000000446 -0.000002648 -0.000001589 12 1 -0.000003107 -0.000001107 0.000002819 13 1 0.000000635 0.000003426 -0.000000065 14 1 -0.000001695 0.000000654 -0.000000105 15 1 -0.000001345 -0.000001504 0.000001567 16 8 -0.000003423 0.000001442 -0.000008269 17 1 0.000001073 0.000000552 0.000005465 18 1 0.000002307 0.000000891 0.000000228 19 1 -0.000000695 0.000001452 0.000001020 20 1 0.000002837 -0.000000621 0.000000449 21 1 -0.000001736 -0.000002403 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008269 RMS 0.000002372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005525 RMS 0.000001428 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 --- 0.00237 0.00261 0.00280 0.00339 0.00341 Eigenvalues --- 0.00736 0.03391 0.03520 0.03872 0.04079 Eigenvalues --- 0.04220 0.04520 0.04606 0.04638 0.04697 Eigenvalues --- 0.04733 0.04832 0.04889 0.06057 0.06861 Eigenvalues --- 0.07519 0.10745 0.12074 0.12540 0.12639 Eigenvalues --- 0.12768 0.13148 0.13643 0.14372 0.14524 Eigenvalues --- 0.15128 0.15821 0.17789 0.18410 0.19369 Eigenvalues --- 0.20086 0.24192 0.28066 0.29079 0.30448 Eigenvalues --- 0.30788 0.31628 0.33067 0.33334 0.33540 Eigenvalues --- 0.33823 0.33998 0.34117 0.34297 0.34596 Eigenvalues --- 0.34642 0.34718 0.34826 0.35096 0.35257 Eigenvalues --- 0.36848 0.53775 Angle between quadratic step and forces= 68.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86350 0.00000 0.00000 0.00000 0.00000 2.86350 R2 2.06324 0.00000 0.00000 0.00000 0.00000 2.06323 R3 2.06164 0.00000 0.00000 -0.00001 -0.00001 2.06163 R4 2.06482 0.00000 0.00000 -0.00001 -0.00001 2.06481 R5 2.88771 0.00000 0.00000 0.00000 0.00000 2.88771 R6 2.71388 0.00000 0.00000 0.00001 0.00001 2.71388 R7 2.07932 0.00000 0.00000 -0.00001 -0.00001 2.07931 R8 2.89430 0.00000 0.00000 -0.00001 -0.00001 2.89429 R9 2.07166 0.00000 0.00000 0.00000 0.00000 2.07165 R10 2.07450 0.00000 0.00000 -0.00001 -0.00001 2.07450 R11 2.88663 0.00000 0.00000 0.00000 0.00000 2.88663 R12 2.88949 0.00000 0.00000 0.00000 0.00000 2.88950 R13 2.07453 0.00000 0.00000 -0.00001 -0.00001 2.07452 R14 2.06548 0.00000 0.00000 -0.00001 -0.00001 2.06547 R15 2.06537 0.00000 0.00000 -0.00001 -0.00001 2.06537 R16 2.06840 0.00000 0.00000 -0.00001 -0.00001 2.06839 R17 2.06563 0.00000 0.00000 -0.00001 -0.00001 2.06562 R18 2.07004 0.00000 0.00000 -0.00001 -0.00001 2.07004 R19 2.06759 0.00000 0.00000 0.00001 0.00001 2.06760 R20 1.82176 0.00001 0.00000 0.00001 0.00001 1.82177 A1 1.93136 0.00000 0.00000 -0.00001 -0.00001 1.93135 A2 1.92349 0.00000 0.00000 0.00000 0.00000 1.92349 A3 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A4 1.90087 0.00000 0.00000 0.00000 0.00000 1.90087 A5 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A6 1.89265 0.00000 0.00000 0.00000 0.00000 1.89265 A7 1.95212 0.00000 0.00000 0.00000 0.00000 1.95212 A8 1.83634 0.00000 0.00000 -0.00001 -0.00001 1.83633 A9 1.90436 0.00000 0.00000 0.00001 0.00001 1.90437 A10 1.95853 0.00000 0.00000 0.00002 0.00002 1.95855 A11 1.90441 0.00000 0.00000 -0.00002 -0.00002 1.90440 A12 1.90642 0.00000 0.00000 0.00000 0.00000 1.90642 A13 2.02750 0.00000 0.00000 0.00000 0.00000 2.02750 A14 1.89273 0.00000 0.00000 -0.00001 -0.00001 1.89271 A15 1.87644 0.00000 0.00000 0.00000 0.00000 1.87644 A16 1.87927 0.00000 0.00000 0.00002 0.00002 1.87929 A17 1.91917 0.00000 0.00000 -0.00001 -0.00001 1.91915 A18 1.86206 0.00000 0.00000 0.00001 0.00001 1.86207 A19 1.91608 0.00000 0.00000 0.00002 0.00002 1.91610 A20 1.98064 0.00000 0.00000 -0.00003 -0.00003 1.98062 A21 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A22 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A23 1.88783 0.00000 0.00000 0.00001 0.00001 1.88783 A24 1.88051 0.00000 0.00000 0.00000 0.00000 1.88051 A25 1.94235 0.00000 0.00000 0.00000 0.00000 1.94235 A26 1.94197 0.00000 0.00000 -0.00001 -0.00001 1.94196 A27 1.92436 0.00000 0.00000 0.00000 0.00000 1.92437 A28 1.88711 0.00000 0.00000 0.00000 0.00000 1.88711 A29 1.88352 0.00000 0.00000 0.00000 0.00000 1.88351 A30 1.88236 0.00000 0.00000 0.00000 0.00000 1.88237 A31 1.93101 0.00000 0.00000 0.00002 0.00002 1.93102 A32 1.93357 0.00000 0.00000 -0.00001 -0.00001 1.93355 A33 1.95677 0.00000 0.00000 0.00001 0.00001 1.95678 A34 1.87600 0.00000 0.00000 0.00002 0.00002 1.87602 A35 1.86130 0.00000 0.00000 -0.00003 -0.00003 1.86127 A36 1.90202 0.00000 0.00000 0.00000 0.00000 1.90202 A37 1.89089 0.00000 0.00000 -0.00001 -0.00001 1.89088 D1 1.10922 0.00000 0.00000 0.00001 0.00001 1.10923 D2 -3.04315 0.00000 0.00000 0.00003 0.00003 -3.04313 D3 -0.99946 0.00000 0.00000 0.00002 0.00002 -0.99943 D4 -3.07044 0.00000 0.00000 0.00000 0.00000 -3.07043 D5 -0.93963 0.00000 0.00000 0.00002 0.00002 -0.93961 D6 1.10407 0.00000 0.00000 0.00002 0.00002 1.10409 D7 -0.98718 0.00000 0.00000 0.00001 0.00001 -0.98716 D8 1.14363 0.00000 0.00000 0.00003 0.00003 1.14366 D9 -3.09586 0.00000 0.00000 0.00003 0.00003 -3.09583 D10 -2.74212 0.00000 0.00000 0.00006 0.00006 -2.74207 D11 -0.62392 0.00000 0.00000 0.00007 0.00007 -0.62385 D12 1.38326 0.00000 0.00000 0.00007 0.00007 1.38334 D13 1.48192 0.00000 0.00000 0.00006 0.00006 1.48197 D14 -2.68307 0.00000 0.00000 0.00007 0.00007 -2.68300 D15 -0.67588 0.00000 0.00000 0.00007 0.00007 -0.67581 D16 -0.63347 0.00000 0.00000 0.00005 0.00005 -0.63342 D17 1.48473 0.00000 0.00000 0.00007 0.00007 1.48480 D18 -2.79127 0.00000 0.00000 0.00007 0.00007 -2.79120 D19 -3.09045 0.00000 0.00000 0.00005 0.00005 -3.09040 D20 -0.96380 0.00000 0.00000 0.00006 0.00006 -0.96375 D21 1.15043 0.00000 0.00000 0.00005 0.00005 1.15048 D22 -3.13588 0.00000 0.00000 0.00003 0.00003 -3.13585 D23 -0.97906 0.00000 0.00000 0.00002 0.00002 -0.97904 D24 1.09806 0.00000 0.00000 0.00001 0.00001 1.09807 D25 1.02196 0.00000 0.00000 0.00003 0.00003 1.02199 D26 -3.10440 0.00000 0.00000 0.00002 0.00002 -3.10438 D27 -1.02728 0.00000 0.00000 0.00001 0.00001 -1.02727 D28 -1.00041 0.00000 0.00000 0.00002 0.00002 -1.00039 D29 1.15641 0.00000 0.00000 0.00001 0.00001 1.15643 D30 -3.04965 0.00000 0.00000 0.00000 0.00000 -3.04965 D31 -3.07265 0.00000 0.00000 -0.00002 -0.00002 -3.07268 D32 -0.96679 0.00000 0.00000 -0.00003 -0.00003 -0.96681 D33 1.12102 0.00000 0.00000 -0.00002 -0.00002 1.12100 D34 1.01877 0.00000 0.00000 0.00000 0.00000 1.01878 D35 3.12464 0.00000 0.00000 0.00000 0.00000 3.12464 D36 -1.07073 0.00000 0.00000 0.00000 0.00000 -1.07073 D37 -1.03114 0.00000 0.00000 0.00000 0.00000 -1.03114 D38 1.07472 0.00000 0.00000 0.00000 0.00000 1.07472 D39 -3.12065 0.00000 0.00000 0.00000 0.00000 -3.12065 D40 -3.05012 0.00000 0.00000 0.00001 0.00001 -3.05011 D41 -0.97134 0.00000 0.00000 0.00003 0.00003 -0.97131 D42 1.15770 0.00000 0.00000 0.00003 0.00003 1.15773 D43 -0.89561 0.00000 0.00000 0.00001 0.00001 -0.89560 D44 1.18316 0.00000 0.00000 0.00003 0.00003 1.18319 D45 -2.97098 0.00000 0.00000 0.00003 0.00003 -2.97095 D46 1.15885 0.00000 0.00000 0.00001 0.00001 1.15886 D47 -3.04556 0.00000 0.00000 0.00004 0.00004 -3.04553 D48 -0.91652 0.00000 0.00000 0.00004 0.00004 -0.91649 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-6.985053D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5153 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,20) 1.091 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5281 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4361 -DE/DX = 0.0 ! ! R7 R(2,18) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5316 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5275 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5291 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,6) 1.093 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0929 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0945 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0954 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0941 -DE/DX = 0.0 ! ! R20 R(16,17) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,19) 110.6587 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.2076 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.7529 -DE/DX = 0.0 ! ! A4 A(19,1,20) 108.9117 -DE/DX = 0.0 ! ! A5 A(19,1,21) 108.8212 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.4409 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8483 -DE/DX = 0.0 ! ! A8 A(1,2,16) 105.2145 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.112 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.2157 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.1149 -DE/DX = 0.0 ! ! A12 A(16,2,18) 109.2297 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1669 -DE/DX = 0.0 ! ! A14 A(2,3,14) 108.4452 -DE/DX = 0.0 ! ! A15 A(2,3,15) 107.5122 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.6744 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.9601 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.6884 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.7833 -DE/DX = 0.0 ! ! A20 A(3,4,9) 113.4826 -DE/DX = 0.0 ! ! A21 A(3,4,13) 107.456 -DE/DX = 0.0 ! ! A22 A(5,4,9) 110.0259 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.1645 -DE/DX = 0.0 ! ! A24 A(9,4,13) 107.7453 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.2887 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.2665 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.2579 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.1235 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.9175 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.8514 -DE/DX = 0.0 ! ! A31 A(4,9,10) 110.6385 -DE/DX = 0.0 ! ! A32 A(4,9,11) 110.7852 -DE/DX = 0.0 ! ! A33 A(4,9,12) 112.1147 -DE/DX = 0.0 ! ! A34 A(10,9,11) 107.487 -DE/DX = 0.0 ! ! A35 A(10,9,12) 106.6446 -DE/DX = 0.0 ! ! A36 A(11,9,12) 108.9776 -DE/DX = 0.0 ! ! A37 A(2,16,17) 108.3401 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 63.5539 -DE/DX = 0.0 ! ! D2 D(19,1,2,16) -174.3598 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) -57.2647 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -175.923 -DE/DX = 0.0 ! ! D5 D(20,1,2,16) -53.8367 -DE/DX = 0.0 ! ! D6 D(20,1,2,18) 63.2585 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -56.5611 -DE/DX = 0.0 ! ! D8 D(21,1,2,16) 65.5252 -DE/DX = 0.0 ! ! D9 D(21,1,2,18) -177.3797 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -157.1122 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -35.7481 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 79.2552 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 84.9076 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) -153.7284 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -38.725 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) -36.2953 -DE/DX = 0.0 ! ! D17 D(18,2,3,14) 85.0688 -DE/DX = 0.0 ! ! D18 D(18,2,3,15) -159.9279 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) -177.0699 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -55.2219 -DE/DX = 0.0 ! ! D21 D(18,2,16,17) 65.915 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.6728 -DE/DX = 0.0 ! ! D23 D(2,3,4,9) -56.096 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 62.9142 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) 58.5541 -DE/DX = 0.0 ! ! D26 D(14,3,4,9) -177.8691 -DE/DX = 0.0 ! ! D27 D(14,3,4,13) -58.8589 -DE/DX = 0.0 ! ! D28 D(15,3,4,5) -57.3192 -DE/DX = 0.0 ! ! D29 D(15,3,4,9) 66.2576 -DE/DX = 0.0 ! ! D30 D(15,3,4,13) -174.7322 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -176.0501 -DE/DX = 0.0 ! ! D32 D(3,4,5,7) -55.3929 -DE/DX = 0.0 ! ! D33 D(3,4,5,8) 64.2299 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 58.3715 -DE/DX = 0.0 ! ! D35 D(9,4,5,7) 179.0287 -DE/DX = 0.0 ! ! D36 D(9,4,5,8) -61.3485 -DE/DX = 0.0 ! ! D37 D(13,4,5,6) -59.0802 -DE/DX = 0.0 ! ! D38 D(13,4,5,7) 61.577 -DE/DX = 0.0 ! ! D39 D(13,4,5,8) -178.8002 -DE/DX = 0.0 ! ! D40 D(3,4,9,10) -174.7588 -DE/DX = 0.0 ! ! D41 D(3,4,9,11) -55.6538 -DE/DX = 0.0 ! ! D42 D(3,4,9,12) 66.3313 -DE/DX = 0.0 ! ! D43 D(5,4,9,10) -51.3146 -DE/DX = 0.0 ! ! D44 D(5,4,9,11) 67.7903 -DE/DX = 0.0 ! ! D45 D(5,4,9,12) -170.2245 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 66.3971 -DE/DX = 0.0 ! ! D47 D(13,4,9,11) -174.4979 -DE/DX = 0.0 ! ! 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BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 13 hours 4 minutes 18.8 seconds. File lengths (MBytes): RWF= 21724 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 16 15:56:24 2017.