Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567315/Gau-31534.inp" -scrdir="/scratch/webmo-5066/567315/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31535. 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 24-May-2016 ****************************************** %NProcShared=4 Will use up to 4 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; ----------------- 9 Product C7H14O2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 H 4 B11 3 A10 2 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 C 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 H 16 B18 2 A17 1 D16 0 H 2 B19 1 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53591 B2 1.54199 B3 1.52216 B4 1.44643 B5 1.3527 B6 1.51175 B7 1.09489 B8 1.09048 B9 1.09513 B10 1.2117 B11 1.09375 B12 1.0962 B13 1.0978 B14 1.09896 B15 1.53717 B16 1.09616 B17 1.09534 B18 1.09799 B19 1.10111 B20 1.09623 B21 1.09777 B22 1.09639 A1 110.14026 A2 113.98098 A3 107.36704 A4 115.84748 A5 110.81524 A6 110.20773 A7 109.43247 A8 110.11066 A9 123.68102 A10 112.80131 A11 111.73021 A12 109.25498 A13 109.6003 A14 110.57728 A15 110.74156 A16 112.33952 A17 110.78585 A18 107.70792 A19 111.1155 A20 110.89987 A21 111.4452 D1 -172.65243 D2 175.9173 D3 177.75146 D4 -179.83596 D5 57.81412 D6 178.83248 D7 -60.37155 D8 0.2264 D9 -64.56036 D10 56.66734 D11 -51.57429 D12 64.78957 D13 125.05004 D14 54.96883 D15 175.07665 D16 -64.33764 D17 -117.2505 D18 177.77228 D19 -62.56353 D20 57.42364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 estimate D2E/DX2 ! ! R2 R(1,21) 1.0962 estimate D2E/DX2 ! ! R3 R(1,22) 1.0978 estimate D2E/DX2 ! ! R4 R(1,23) 1.0964 estimate D2E/DX2 ! ! R5 R(2,3) 1.542 estimate D2E/DX2 ! ! R6 R(2,16) 1.5372 estimate D2E/DX2 ! ! R7 R(2,20) 1.1011 estimate D2E/DX2 ! ! R8 R(3,4) 1.5222 estimate D2E/DX2 ! ! R9 R(3,14) 1.0978 estimate D2E/DX2 ! ! R10 R(3,15) 1.099 estimate D2E/DX2 ! ! R11 R(4,5) 1.4464 estimate D2E/DX2 ! ! R12 R(4,12) 1.0937 estimate D2E/DX2 ! ! R13 R(4,13) 1.0962 estimate D2E/DX2 ! ! R14 R(5,6) 1.3527 estimate D2E/DX2 ! ! R15 R(6,7) 1.5118 estimate D2E/DX2 ! ! R16 R(6,11) 1.2117 estimate D2E/DX2 ! ! R17 R(7,8) 1.0949 estimate D2E/DX2 ! ! R18 R(7,9) 1.0905 estimate D2E/DX2 ! ! R19 R(7,10) 1.0951 estimate D2E/DX2 ! ! R20 R(16,17) 1.0962 estimate D2E/DX2 ! ! R21 R(16,18) 1.0953 estimate D2E/DX2 ! ! R22 R(16,19) 1.098 estimate D2E/DX2 ! ! A1 A(2,1,21) 111.1155 estimate D2E/DX2 ! ! A2 A(2,1,22) 110.8999 estimate D2E/DX2 ! ! A3 A(2,1,23) 111.4452 estimate D2E/DX2 ! ! A4 A(21,1,22) 107.6255 estimate D2E/DX2 ! ! A5 A(21,1,23) 107.8781 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.7082 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.1403 estimate D2E/DX2 ! ! A8 A(1,2,16) 110.5773 estimate D2E/DX2 ! ! A9 A(1,2,20) 107.7079 estimate D2E/DX2 ! ! A10 A(3,2,16) 112.5666 estimate D2E/DX2 ! ! A11 A(3,2,20) 107.7453 estimate D2E/DX2 ! ! A12 A(16,2,20) 107.9178 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.981 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.255 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.6003 estimate D2E/DX2 ! ! A16 A(4,3,14) 108.1336 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.0788 estimate D2E/DX2 ! ! A18 A(14,3,15) 106.5178 estimate D2E/DX2 ! ! A19 A(3,4,5) 107.367 estimate D2E/DX2 ! ! A20 A(3,4,12) 112.8013 estimate D2E/DX2 ! ! A21 A(3,4,13) 111.7302 estimate D2E/DX2 ! ! A22 A(5,4,12) 108.5342 estimate D2E/DX2 ! ! A23 A(5,4,13) 108.8259 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.4867 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.8475 estimate D2E/DX2 ! ! A26 A(5,6,7) 110.8152 estimate D2E/DX2 ! ! A27 A(5,6,11) 123.681 estimate D2E/DX2 ! ! A28 A(7,6,11) 125.5037 estimate D2E/DX2 ! ! A29 A(6,7,8) 110.2077 estimate D2E/DX2 ! ! A30 A(6,7,9) 109.4325 estimate D2E/DX2 ! ! A31 A(6,7,10) 110.1107 estimate D2E/DX2 ! ! A32 A(8,7,9) 109.9454 estimate D2E/DX2 ! ! A33 A(8,7,10) 107.3053 estimate D2E/DX2 ! ! A34 A(9,7,10) 109.8152 estimate D2E/DX2 ! ! A35 A(2,16,17) 110.7416 estimate D2E/DX2 ! ! A36 A(2,16,18) 112.3395 estimate D2E/DX2 ! ! A37 A(2,16,19) 110.7858 estimate D2E/DX2 ! ! A38 A(17,16,18) 107.4154 estimate D2E/DX2 ! ! A39 A(17,16,19) 107.5947 estimate D2E/DX2 ! ! A40 A(18,16,19) 107.7654 estimate D2E/DX2 ! ! D1 D(21,1,2,3) 177.7723 estimate D2E/DX2 ! ! D2 D(21,1,2,16) -57.1777 estimate D2E/DX2 ! ! D3 D(21,1,2,20) 60.5218 estimate D2E/DX2 ! ! D4 D(22,1,2,3) -62.5635 estimate D2E/DX2 ! ! D5 D(22,1,2,16) 62.4865 estimate D2E/DX2 ! ! D6 D(22,1,2,20) -179.814 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 57.4236 estimate D2E/DX2 ! ! D8 D(23,1,2,16) -177.5263 estimate D2E/DX2 ! ! D9 D(23,1,2,20) -59.8269 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -172.6524 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -51.5743 estimate D2E/DX2 ! ! D12 D(1,2,3,15) 64.7896 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 63.4429 estimate D2E/DX2 ! ! D14 D(16,2,3,14) -175.4789 estimate D2E/DX2 ! ! D15 D(16,2,3,15) -59.1151 estimate D2E/DX2 ! ! D16 D(20,2,3,4) -55.4251 estimate D2E/DX2 ! ! D17 D(20,2,3,14) 65.653 estimate D2E/DX2 ! ! D18 D(20,2,3,15) -177.9831 estimate D2E/DX2 ! ! D19 D(1,2,16,17) 54.9688 estimate D2E/DX2 ! ! D20 D(1,2,16,18) 175.0766 estimate D2E/DX2 ! ! D21 D(1,2,16,19) -64.3376 estimate D2E/DX2 ! ! D22 D(3,2,16,17) 178.6311 estimate D2E/DX2 ! ! D23 D(3,2,16,18) -61.2611 estimate D2E/DX2 ! ! D24 D(3,2,16,19) 59.3246 estimate D2E/DX2 ! ! D25 D(20,2,16,17) -62.6018 estimate D2E/DX2 ! ! D26 D(20,2,16,18) 57.506 estimate D2E/DX2 ! ! D27 D(20,2,16,19) 178.0917 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 175.9173 estimate D2E/DX2 ! ! D29 D(2,3,4,12) -64.5604 estimate D2E/DX2 ! ! D30 D(2,3,4,13) 56.6673 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 54.2172 estimate D2E/DX2 ! ! D32 D(14,3,4,12) 173.7396 estimate D2E/DX2 ! ! D33 D(14,3,4,13) -65.0327 estimate D2E/DX2 ! ! D34 D(15,3,4,5) -61.2396 estimate D2E/DX2 ! ! D35 D(15,3,4,12) 58.2827 estimate D2E/DX2 ! ! D36 D(15,3,4,13) 179.5104 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 177.7515 estimate D2E/DX2 ! ! D38 D(12,4,5,6) 55.5355 estimate D2E/DX2 ! ! D39 D(13,4,5,6) -61.1526 estimate D2E/DX2 ! ! D40 D(4,5,6,7) -179.836 estimate D2E/DX2 ! ! D41 D(4,5,6,11) 0.2264 estimate D2E/DX2 ! ! D42 D(5,6,7,8) 57.8141 estimate D2E/DX2 ! ! D43 D(5,6,7,9) 178.8325 estimate D2E/DX2 ! ! D44 D(5,6,7,10) -60.3716 estimate D2E/DX2 ! ! D45 D(11,6,7,8) -122.2496 estimate D2E/DX2 ! ! D46 D(11,6,7,9) -1.2313 estimate D2E/DX2 ! ! D47 D(11,6,7,10) 119.5647 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 119 maximum allowed number of steps= 138. 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 1.535906 3 6 0 1.447705 0.000000 2.066844 4 6 0 1.553596 -0.177863 3.574866 5 8 0 2.960274 -0.254218 3.902882 6 6 0 3.253784 -0.366768 5.218552 7 6 0 4.748964 -0.433364 5.431629 8 1 0 5.230713 0.456005 5.012425 9 1 0 4.960563 -0.502768 6.499125 10 1 0 5.164762 -1.303905 4.913383 11 8 0 2.415847 -0.408147 6.092830 12 1 0 1.111345 0.653130 4.131772 13 1 0 1.061637 -1.098171 3.910525 14 1 0 2.009376 -0.811926 1.586765 15 1 0 1.945649 0.936668 1.779772 16 6 0 -0.826462 1.178118 2.076175 17 1 0 -1.841133 1.162898 1.661725 18 1 0 -0.917742 1.156835 3.167497 19 1 0 -0.368216 2.136040 1.796935 20 1 0 -0.480290 -0.932520 1.870824 21 1 0 -1.021852 -0.039751 -0.394916 22 1 0 0.472535 0.910195 -0.391615 23 1 0 0.549453 -0.859937 -0.400853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535906 0.000000 3 C 2.523429 1.541994 0.000000 4 C 3.901918 2.569563 1.522163 0.000000 5 O 4.905134 3.798740 2.392390 1.446433 0.000000 6 C 6.160756 4.927831 3.650987 2.372347 1.352702 7 C 7.227936 6.157688 4.733698 3.704487 2.359782 8 H 7.258974 6.297181 4.816175 3.998694 2.624956 9 H 8.191372 7.035162 5.677857 4.501586 3.286854 10 H 7.246811 6.307320 4.859987 4.012495 2.642484 11 O 6.566999 5.173825 4.160823 2.671451 2.261850 12 H 4.328188 2.898308 2.191722 1.093745 2.072247 13 H 4.198244 2.823450 2.180410 1.096201 2.077772 14 H 2.686008 2.167811 1.097805 2.135959 2.565082 15 H 2.798300 2.173101 1.098957 2.149011 2.637284 16 C 2.526164 1.537171 2.561227 3.122408 4.441600 17 H 2.739240 2.181269 3.511824 4.120914 5.484935 18 H 3.494790 2.200593 2.853952 2.838112 4.191762 19 H 2.815533 2.183206 2.816574 3.494073 4.607298 20 H 2.144821 1.101110 2.150623 2.758615 4.053003 21 H 1.096230 2.184910 3.487198 4.734044 5.862968 22 H 1.097773 2.183364 2.797040 4.252709 5.097785 23 H 1.096391 2.189160 2.763309 4.156906 4.970019 6 7 8 9 10 6 C 0.000000 7 C 1.511754 0.000000 8 H 2.151207 1.094893 0.000000 9 H 2.138096 1.090476 1.789553 0.000000 10 H 2.150160 1.095129 1.763928 1.788321 0.000000 11 O 1.211698 2.425130 3.136479 2.578683 3.122500 12 H 2.609852 4.012775 4.217060 4.664433 4.568488 13 H 2.655446 4.043774 4.583758 4.717730 4.228911 14 H 3.864789 4.736204 4.870299 5.739021 4.611388 15 H 3.903251 4.803293 4.633867 5.782212 5.020197 16 C 5.376766 6.703828 6.769961 7.475126 7.078485 17 H 6.399147 7.758196 7.857347 8.511049 8.108080 18 H 4.891812 6.306075 6.457431 6.957621 6.789714 19 H 5.575877 6.782210 6.671574 7.580883 7.222141 20 H 5.046847 6.346147 6.664324 7.156027 6.423527 21 H 7.063924 8.210108 8.281285 9.139555 8.249262 22 H 6.390614 7.348684 7.214582 8.343929 7.420393 23 H 6.255744 7.199701 7.276639 8.197265 7.052609 11 12 13 14 15 11 O 0.000000 12 H 2.583366 0.000000 13 H 2.659412 1.765920 0.000000 14 H 4.542343 3.070816 2.525868 0.000000 15 H 4.542255 2.511645 3.076061 1.760367 0.000000 16 C 5.400215 2.873358 3.480121 3.498825 2.798348 17 H 6.342299 3.883057 4.312263 4.328045 3.795371 18 H 4.703143 2.302334 3.091129 3.865586 3.189556 19 H 5.716521 3.136812 4.119692 3.793102 2.606293 20 H 5.146640 3.187393 2.562295 2.508719 3.063876 21 H 7.351485 5.051883 4.898775 3.702925 3.806406 22 H 6.896558 4.575499 4.784243 3.039994 2.624059 23 H 6.771666 4.811422 4.348226 2.466638 3.151552 16 17 18 19 20 16 C 0.000000 17 H 1.096157 0.000000 18 H 1.095340 1.766363 0.000000 19 H 1.097989 1.770529 1.771797 0.000000 20 H 2.148674 2.507269 2.497625 3.071496 0.000000 21 H 2.761825 2.519396 3.759447 3.156821 2.494776 22 H 2.801636 3.103728 3.828967 2.645622 3.069545 23 H 3.490341 3.749799 4.353522 3.827306 2.495227 21 22 23 21 H 0.000000 22 H 1.770763 0.000000 23 H 1.772495 1.771826 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.534525 -0.978901 -0.171357 2 6 0 2.395128 0.041914 -0.308167 3 6 0 1.049100 -0.611714 0.064289 4 6 0 -0.162517 0.268272 -0.208819 5 8 0 -1.341011 -0.512598 0.097059 6 6 0 -2.524789 0.126977 -0.042281 7 6 0 -3.674948 -0.789145 0.308795 8 1 0 -3.564504 -1.159297 1.333285 9 1 0 -4.615105 -0.245758 0.208925 10 1 0 -3.677809 -1.660914 -0.354016 11 8 0 -2.627664 1.279298 -0.402539 12 1 0 -0.176110 1.173304 0.405193 13 1 0 -0.208315 0.581529 -1.258309 14 1 0 0.929650 -1.543493 -0.503773 15 1 0 1.057057 -0.892363 1.126776 16 6 0 2.691968 1.298009 0.526701 17 1 0 3.664784 1.723830 0.254919 18 1 0 1.939633 2.080976 0.382745 19 1 0 2.723005 1.055983 1.597233 20 1 0 2.340607 0.343224 -1.365845 21 1 0 4.494364 -0.541818 -0.470335 22 1 0 3.633286 -1.318612 0.867849 23 1 0 3.358059 -1.862668 -0.795768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2437774 0.6000947 0.5495267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6799702219 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 6.05D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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) = -423.101934220 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0015 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11789239D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1736941623 words. Actual scratch disk usage= 1725240375 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5942691249D-01 E2= -0.1864511454D+00 alpha-beta T2 = 0.3474478202D+00 E2= -0.1143627220D+01 beta-beta T2 = 0.5942691249D-01 E2= -0.1864511454D+00 ANorm= 0.1210909429D+01 E2 = -0.1516529511D+01 EUMP2 = -0.42461846373137D+03 IDoAtm=11111111111111111111111 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=3.06D-03 Max=4.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.76D-04 Max=9.45D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.15D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=2.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=6.76D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-05 Max=2.36D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=4.49D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.02D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.48D-07 Max=3.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.92D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.72D-08 Max=3.86D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.60D-09 Max=1.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.21D-09 Max=3.88D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.62D-10 Max=1.32D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.77D-10 Max=3.59D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.21D-11 Max=1.05D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.76D-11 Max=2.06D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.59940 -20.54334 -11.38183 -11.28577 -11.24145 Alpha occ. eigenvalues -- -11.23590 -11.22685 -11.21764 -11.21750 -1.45452 Alpha occ. eigenvalues -- -1.35529 -1.09977 -1.03415 -0.98413 -0.93293 Alpha occ. eigenvalues -- -0.86944 -0.78329 -0.76747 -0.68897 -0.68181 Alpha occ. eigenvalues -- -0.66691 -0.63205 -0.60088 -0.59766 -0.58164 Alpha occ. eigenvalues -- -0.56801 -0.54631 -0.53994 -0.53114 -0.51133 Alpha occ. eigenvalues -- -0.50180 -0.47368 -0.46686 -0.46659 -0.45487 Alpha occ. eigenvalues -- -0.44348 Alpha virt. eigenvalues -- 0.06769 0.07389 0.08106 0.08554 0.09173 Alpha virt. eigenvalues -- 0.10292 0.10566 0.11424 0.11647 0.11871 Alpha virt. eigenvalues -- 0.12404 0.12865 0.14732 0.14977 0.15923 Alpha virt. eigenvalues -- 0.16278 0.16797 0.17304 0.17724 0.18354 Alpha virt. eigenvalues -- 0.19087 0.21030 0.21865 0.22041 0.23972 Alpha virt. eigenvalues -- 0.25056 0.26099 0.26713 0.28148 0.28248 Alpha virt. eigenvalues -- 0.29665 0.30974 0.31837 0.32064 0.32808 Alpha virt. eigenvalues -- 0.33608 0.34383 0.34924 0.36141 0.36887 Alpha virt. eigenvalues -- 0.37189 0.37280 0.38203 0.38363 0.38924 Alpha virt. eigenvalues -- 0.40203 0.40335 0.41497 0.42532 0.42995 Alpha virt. eigenvalues -- 0.44343 0.45023 0.45412 0.46742 0.48982 Alpha virt. eigenvalues -- 0.50254 0.52171 0.53009 0.54046 0.55486 Alpha virt. eigenvalues -- 0.55883 0.58422 0.60171 0.61437 0.63448 Alpha virt. eigenvalues -- 0.64028 0.64314 0.66646 0.67751 0.70140 Alpha virt. eigenvalues -- 0.71367 0.74295 0.74710 0.75374 0.75854 Alpha virt. eigenvalues -- 0.78248 0.79558 0.79892 0.80043 0.82161 Alpha virt. eigenvalues -- 0.82946 0.83934 0.84422 0.85156 0.86277 Alpha virt. eigenvalues -- 0.87156 0.88904 0.90969 0.91396 0.92204 Alpha virt. eigenvalues -- 0.93623 0.94123 0.95012 0.95284 0.96110 Alpha virt. eigenvalues -- 0.99531 0.99948 1.00555 1.01433 1.03145 Alpha virt. eigenvalues -- 1.06060 1.07460 1.09049 1.10639 1.11713 Alpha virt. eigenvalues -- 1.14127 1.15079 1.16351 1.20366 1.20720 Alpha virt. eigenvalues -- 1.25491 1.26066 1.26839 1.28797 1.30172 Alpha virt. eigenvalues -- 1.31083 1.32329 1.32799 1.33847 1.38288 Alpha virt. eigenvalues -- 1.39020 1.40954 1.42175 1.42564 1.44717 Alpha virt. eigenvalues -- 1.46804 1.47731 1.49671 1.51487 1.52538 Alpha virt. eigenvalues -- 1.53681 1.54813 1.55727 1.59840 1.60073 Alpha virt. eigenvalues -- 1.66414 1.68736 1.70169 1.70390 1.74604 Alpha virt. eigenvalues -- 1.75097 1.76591 1.79121 1.81939 1.83829 Alpha virt. eigenvalues -- 1.85448 1.86412 1.93444 1.95774 1.96636 Alpha virt. eigenvalues -- 1.97899 2.00818 2.05122 2.06221 2.07115 Alpha virt. eigenvalues -- 2.12320 2.12999 2.15895 2.18552 2.21036 Alpha virt. eigenvalues -- 2.23545 2.26802 2.28746 2.32609 2.34987 Alpha virt. eigenvalues -- 2.36708 2.38127 2.44250 2.47010 2.49800 Alpha virt. eigenvalues -- 2.51925 2.53777 2.54300 2.54538 2.57009 Alpha virt. eigenvalues -- 2.59305 2.60062 2.60844 2.62467 2.64763 Alpha virt. eigenvalues -- 2.65911 2.66764 2.68725 2.70691 2.71821 Alpha virt. eigenvalues -- 2.72747 2.73937 2.75227 2.76249 2.76613 Alpha virt. eigenvalues -- 2.79033 2.80695 2.87505 2.89549 2.89995 Alpha virt. eigenvalues -- 2.96221 2.98150 2.99592 3.00317 3.01909 Alpha virt. eigenvalues -- 3.04104 3.05680 3.07722 3.10399 3.15801 Alpha virt. eigenvalues -- 3.18358 3.20676 3.24042 3.25526 3.28863 Alpha virt. eigenvalues -- 3.32353 3.37618 3.44297 3.51673 3.54944 Alpha virt. eigenvalues -- 3.57607 3.62475 3.64107 3.64598 3.66566 Alpha virt. eigenvalues -- 3.67014 3.68878 3.70014 3.71232 3.72319 Alpha virt. eigenvalues -- 3.75341 3.76969 3.78455 3.80257 3.83386 Alpha virt. eigenvalues -- 3.84192 3.87441 3.88170 3.90048 3.90970 Alpha virt. eigenvalues -- 3.92061 3.94349 3.96806 3.98064 4.01912 Alpha virt. eigenvalues -- 4.03730 4.05978 4.06343 4.08690 4.10412 Alpha virt. eigenvalues -- 4.11926 4.14476 4.18317 4.23382 4.25225 Alpha virt. eigenvalues -- 4.29105 4.35749 4.49758 4.57959 4.58878 Alpha virt. eigenvalues -- 4.60511 4.62734 4.65136 4.66531 4.66787 Alpha virt. eigenvalues -- 4.67994 4.75896 4.80152 4.88292 4.93851 Alpha virt. eigenvalues -- 4.99893 5.59161 5.64051 5.85575 5.95928 Alpha virt. eigenvalues -- 6.35166 6.64973 7.33594 7.44433 7.50521 Alpha virt. eigenvalues -- 7.57120 7.58650 7.67941 7.77892 7.81510 Alpha virt. eigenvalues -- 7.99834 8.05310 24.99644 25.10993 25.12402 Alpha virt. eigenvalues -- 25.14753 25.18046 25.20759 25.30162 51.71302 Alpha virt. eigenvalues -- 51.71668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.982065 -0.344747 0.601752 -0.488429 -0.002479 -0.012987 2 C -0.344747 5.668586 -0.927482 0.628721 -0.001370 -0.022066 3 C 0.601752 -0.927482 8.590312 -2.344904 -0.067704 -0.111113 4 C -0.488429 0.628721 -2.344904 7.343184 0.028560 -0.056288 5 O -0.002479 -0.001370 -0.067704 0.028560 8.551035 0.183578 6 C -0.012987 -0.022066 -0.111113 -0.056288 0.183578 4.954942 7 C 0.001761 -0.001363 -0.044421 -0.012944 -0.060353 -0.114699 8 H -0.000019 -0.000220 0.002202 -0.000301 -0.003075 -0.006801 9 H 0.000000 -0.000009 -0.000163 -0.002580 0.009622 -0.104482 10 H 0.000013 -0.000653 0.004263 -0.004679 -0.002322 -0.002992 11 O 0.000364 0.010383 0.025536 -0.048699 -0.038297 0.352831 12 H -0.004234 -0.012057 -0.043973 0.454783 -0.034037 0.007296 13 H 0.003094 -0.013321 -0.028509 0.437312 -0.036119 0.008663 14 H 0.011861 -0.045254 0.501116 -0.092790 0.001858 -0.004900 15 H 0.004943 -0.031308 0.541119 -0.101431 0.001320 -0.000343 16 C -0.284187 0.162792 -0.343919 0.280577 0.006646 0.014242 17 H -0.029141 -0.047251 0.016779 0.013825 0.000049 0.000525 18 H -0.000117 -0.012477 -0.077356 0.053018 0.000055 0.002415 19 H 0.003318 0.000122 0.004539 -0.028483 -0.000075 -0.001106 20 H -0.044566 0.565260 -0.058274 -0.019615 -0.000645 -0.001029 21 H 0.423743 -0.064658 0.035291 0.003600 0.000072 0.000071 22 H 0.389413 0.070265 -0.064745 0.012700 -0.000021 0.000061 23 H 0.431908 -0.052255 -0.006034 -0.008861 0.000022 -0.000101 7 8 9 10 11 12 1 C 0.001761 -0.000019 0.000000 0.000013 0.000364 -0.004234 2 C -0.001363 -0.000220 -0.000009 -0.000653 0.010383 -0.012057 3 C -0.044421 0.002202 -0.000163 0.004263 0.025536 -0.043973 4 C -0.012944 -0.000301 -0.002580 -0.004679 -0.048699 0.454783 5 O -0.060353 -0.003075 0.009622 -0.002322 -0.038297 -0.034037 6 C -0.114699 -0.006801 -0.104482 -0.002992 0.352831 0.007296 7 C 5.543432 0.389326 0.494038 0.387841 0.026685 0.001607 8 H 0.389326 0.521339 -0.023461 -0.025727 0.000863 0.000024 9 H 0.494038 -0.023461 0.492051 -0.022976 0.000418 0.000037 10 H 0.387841 -0.025727 -0.022976 0.520028 0.000278 -0.000017 11 O 0.026685 0.000863 0.000418 0.000278 8.234247 -0.000521 12 H 0.001607 0.000024 0.000037 -0.000017 -0.000521 0.533955 13 H 0.004292 -0.000042 0.000025 0.000034 0.000425 -0.037520 14 H -0.002193 -0.000002 0.000002 -0.000027 -0.000123 0.004801 15 H -0.000480 -0.000048 0.000001 -0.000003 0.000118 -0.005241 16 C 0.000656 -0.000077 -0.000001 0.000034 -0.000078 -0.000659 17 H 0.000033 0.000000 0.000000 0.000000 0.000002 0.000113 18 H 0.000103 0.000000 0.000000 0.000000 0.000007 -0.001671 19 H -0.000033 0.000000 0.000000 0.000000 -0.000002 0.000150 20 H -0.000209 0.000000 0.000000 0.000000 -0.000005 0.000323 21 H 0.000003 0.000000 0.000000 0.000000 0.000001 -0.000011 22 H -0.000031 0.000000 0.000000 0.000000 0.000000 0.000023 23 H -0.000038 0.000000 0.000000 0.000000 -0.000001 -0.000005 13 14 15 16 17 18 1 C 0.003094 0.011861 0.004943 -0.284187 -0.029141 -0.000117 2 C -0.013321 -0.045254 -0.031308 0.162792 -0.047251 -0.012477 3 C -0.028509 0.501116 0.541119 -0.343919 0.016779 -0.077356 4 C 0.437312 -0.092790 -0.101431 0.280577 0.013825 0.053018 5 O -0.036119 0.001858 0.001320 0.006646 0.000049 0.000055 6 C 0.008663 -0.004900 -0.000343 0.014242 0.000525 0.002415 7 C 0.004292 -0.002193 -0.000480 0.000656 0.000033 0.000103 8 H -0.000042 -0.000002 -0.000048 -0.000077 0.000000 0.000000 9 H 0.000025 0.000002 0.000001 -0.000001 0.000000 0.000000 10 H 0.000034 -0.000027 -0.000003 0.000034 0.000000 0.000000 11 O 0.000425 -0.000123 0.000118 -0.000078 0.000002 0.000007 12 H -0.037520 0.004801 -0.005241 -0.000659 0.000113 -0.001671 13 H 0.536575 -0.004425 0.004487 -0.006280 -0.000086 -0.000249 14 H -0.004425 0.550918 -0.039029 0.006515 -0.000154 -0.000022 15 H 0.004487 -0.039029 0.529316 -0.031310 -0.000328 0.000469 16 C -0.006280 0.006515 -0.031310 5.551570 0.436003 0.425543 17 H -0.000086 -0.000154 -0.000328 0.436003 0.544935 -0.025926 18 H -0.000249 -0.000022 0.000469 0.425543 -0.025926 0.546697 19 H 0.000037 -0.000213 0.001240 0.418264 -0.028495 -0.029723 20 H 0.001310 -0.006862 0.005124 -0.087924 -0.004642 -0.005581 21 H -0.000007 -0.000024 -0.000367 -0.013141 0.002438 0.000013 22 H -0.000022 0.000115 0.001485 -0.016209 -0.000130 -0.000367 23 H 0.000097 0.001931 -0.000031 0.021563 0.000085 -0.000204 19 20 21 22 23 1 C 0.003318 -0.044566 0.423743 0.389413 0.431908 2 C 0.000122 0.565260 -0.064658 0.070265 -0.052255 3 C 0.004539 -0.058274 0.035291 -0.064745 -0.006034 4 C -0.028483 -0.019615 0.003600 0.012700 -0.008861 5 O -0.000075 -0.000645 0.000072 -0.000021 0.000022 6 C -0.001106 -0.001029 0.000071 0.000061 -0.000101 7 C -0.000033 -0.000209 0.000003 -0.000031 -0.000038 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O -0.000002 -0.000005 0.000001 0.000000 -0.000001 12 H 0.000150 0.000323 -0.000011 0.000023 -0.000005 13 H 0.000037 0.001310 -0.000007 -0.000022 0.000097 14 H -0.000213 -0.006862 -0.000024 0.000115 0.001931 15 H 0.001240 0.005124 -0.000367 0.001485 -0.000031 16 C 0.418264 -0.087924 -0.013141 -0.016209 0.021563 17 H -0.028495 -0.004642 0.002438 -0.000130 0.000085 18 H -0.029723 -0.005581 0.000013 -0.000367 -0.000204 19 H 0.531192 0.004857 0.000052 0.001455 -0.000412 20 H 0.004857 0.586992 -0.006369 0.005337 -0.006810 21 H 0.000052 -0.006369 0.551257 -0.030263 -0.022443 22 H 0.001455 0.005337 -0.030263 0.537785 -0.032062 23 H -0.000412 -0.006810 -0.022443 -0.032062 0.554001 Mulliken charges: 1 1 C -0.643329 2 C 0.470363 3 C -0.204310 4 C -0.046277 5 O -0.536319 6 C 0.914284 7 C -0.613011 8 H 0.146017 9 H 0.157480 10 H 0.146903 11 O -0.564429 12 H 0.136835 13 H 0.130231 14 H 0.116902 15 H 0.120297 16 C -0.540619 17 H 0.121367 18 H 0.125373 19 H 0.123316 20 H 0.073329 21 H 0.120741 22 H 0.125210 23 H 0.119647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.277731 2 C 0.543692 3 C 0.032889 4 C 0.220789 5 O -0.536319 6 C 0.914284 7 C -0.162610 11 O -0.564429 16 C -0.170564 Electronic spatial extent (au): = 2091.3457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0331 Y= -1.9355 Z= 0.5137 Tot= 2.2533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0129 YY= -61.5394 ZZ= -56.3291 XY= 8.0082 XZ= -2.9092 YZ= 1.4250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6142 YY= -3.9123 ZZ= 1.2981 XY= 8.0082 XZ= -2.9092 YZ= 1.4250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.1616 YYY= -4.4620 ZZZ= 0.0284 XYY= 2.8022 XXY= -22.5286 XXZ= 6.7091 XZZ= -6.4349 YZZ= -1.3438 YYZ= 0.1821 XYZ= -4.3631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2258.8684 YYYY= -353.8327 ZZZZ= -126.9714 XXXY= 82.4346 XXXZ= -31.1858 YYYX= 11.6897 YYYZ= 3.1962 ZZZX= 0.2878 ZZZY= -4.7765 XXYY= -479.2832 XXZZ= -412.2016 YYZZ= -79.4153 XXYZ= 5.4541 YYXZ= -5.7729 ZZXY= 0.3492 N-N= 4.596799702219D+02 E-N=-1.909680379424D+03 KE= 4.224857651024D+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 0.000433488 0.000463314 0.001150513 2 6 0.000890666 0.000105160 0.001020764 3 6 -0.000570799 0.000284550 0.000247441 4 6 -0.003495526 0.000391312 0.000315184 5 8 0.001341534 0.000297680 -0.003456287 6 6 0.003037659 -0.000140933 0.000284574 7 6 0.000140386 0.000046446 -0.001078685 8 1 -0.002064627 -0.001749868 0.000959167 9 1 -0.000950294 0.000145381 -0.002015149 10 1 -0.001982262 0.001797626 0.001150984 11 8 -0.000930916 -0.000036120 0.000305714 12 1 0.000939797 -0.000625020 -0.001467140 13 1 0.000905181 0.000988945 -0.001175567 14 1 -0.001388654 0.000993827 0.000934074 15 1 -0.001454231 -0.001099644 0.000593685 16 6 0.001371459 -0.000721192 -0.000297124 17 1 0.002159359 -0.000415240 0.000490018 18 1 0.000439072 -0.000462317 -0.002139696 19 1 -0.000064855 -0.002269812 0.000091787 20 1 0.001130289 0.001710103 -0.000516123 21 1 0.001842171 0.000111068 0.001381496 22 1 -0.000739303 -0.001437708 0.001760844 23 1 -0.000989595 0.001622442 0.001459526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003495526 RMS 0.001299721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007592657 RMS 0.001762956 Search for a local minimum. Step number 1 out of a maximum of 119 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 0.00274 0.00291 0.00473 0.00610 Eigenvalues --- 0.01023 0.01078 0.02317 0.03400 0.03419 Eigenvalues --- 0.04624 0.04794 0.04889 0.05304 0.05316 Eigenvalues --- 0.05412 0.05477 0.05498 0.05578 0.07337 Eigenvalues --- 0.07385 0.08551 0.11270 0.12360 0.13583 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16610 Eigenvalues --- 0.17040 0.21911 0.21937 0.25000 0.25000 Eigenvalues --- 0.25000 0.28343 0.28771 0.28885 0.30159 Eigenvalues --- 0.31175 0.33560 0.33798 0.33906 0.33926 Eigenvalues --- 0.33930 0.34084 0.34102 0.34106 0.34111 Eigenvalues --- 0.34203 0.34227 0.34253 0.34383 0.34758 Eigenvalues --- 0.38716 0.54451 0.99158 RFO step: Lambda=-1.37346408D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03963729 RMS(Int)= 0.00027545 Iteration 2 RMS(Cart)= 0.00056086 RMS(Int)= 0.00002771 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90244 -0.00575 0.00000 -0.01982 -0.01982 2.88262 R2 2.07157 -0.00222 0.00000 -0.00648 -0.00648 2.06509 R3 2.07449 -0.00214 0.00000 -0.00628 -0.00628 2.06821 R4 2.07188 -0.00230 0.00000 -0.00673 -0.00673 2.06515 R5 2.91395 -0.00759 0.00000 -0.02666 -0.02666 2.88729 R6 2.90483 -0.00572 0.00000 -0.01977 -0.01977 2.88506 R7 2.08080 -0.00210 0.00000 -0.00623 -0.00623 2.07457 R8 2.87647 -0.00646 0.00000 -0.02133 -0.02133 2.85514 R9 2.07455 -0.00185 0.00000 -0.00544 -0.00544 2.06911 R10 2.07673 -0.00175 0.00000 -0.00516 -0.00516 2.07157 R11 2.73336 -0.00226 0.00000 -0.00582 -0.00582 2.72754 R12 2.06688 -0.00160 0.00000 -0.00464 -0.00464 2.06224 R13 2.07152 -0.00160 0.00000 -0.00466 -0.00466 2.06686 R14 2.55624 -0.00098 0.00000 -0.00180 -0.00180 2.55443 R15 2.85680 -0.00495 0.00000 -0.01582 -0.01582 2.84098 R16 2.28978 0.00087 0.00000 0.00087 0.00087 2.29065 R17 2.06905 -0.00270 0.00000 -0.00784 -0.00784 2.06121 R18 2.06070 -0.00217 0.00000 -0.00621 -0.00621 2.05449 R19 2.06949 -0.00273 0.00000 -0.00793 -0.00793 2.06156 R20 2.07144 -0.00218 0.00000 -0.00636 -0.00636 2.06508 R21 2.06989 -0.00216 0.00000 -0.00629 -0.00629 2.06360 R22 2.07490 -0.00203 0.00000 -0.00597 -0.00597 2.06893 A1 1.93933 -0.00048 0.00000 -0.00258 -0.00259 1.93674 A2 1.93557 -0.00128 0.00000 -0.00858 -0.00860 1.92697 A3 1.94509 -0.00054 0.00000 -0.00310 -0.00311 1.94197 A4 1.87842 0.00087 0.00000 0.00488 0.00487 1.88329 A5 1.88283 0.00067 0.00000 0.00535 0.00535 1.88818 A6 1.87986 0.00090 0.00000 0.00486 0.00484 1.88470 A7 1.92231 -0.00024 0.00000 -0.00755 -0.00767 1.91464 A8 1.92994 0.00020 0.00000 -0.00449 -0.00464 1.92530 A9 1.87986 0.00024 0.00000 0.01016 0.01019 1.89004 A10 1.96466 -0.00081 0.00000 -0.01145 -0.01154 1.95312 A11 1.88051 0.00037 0.00000 0.00682 0.00687 1.88738 A12 1.88352 0.00030 0.00000 0.00820 0.00824 1.89176 A13 1.98934 -0.00316 0.00000 -0.01717 -0.01720 1.97214 A14 1.90686 0.00075 0.00000 0.00295 0.00297 1.90983 A15 1.91289 0.00068 0.00000 -0.00106 -0.00112 1.91176 A16 1.88729 0.00111 0.00000 0.00636 0.00635 1.89363 A17 1.90378 0.00093 0.00000 0.00145 0.00136 1.90515 A18 1.85909 -0.00012 0.00000 0.00934 0.00932 1.86840 A19 1.87391 -0.00191 0.00000 -0.01067 -0.01070 1.86321 A20 1.96875 -0.00008 0.00000 -0.00193 -0.00194 1.96682 A21 1.95006 -0.00009 0.00000 -0.00217 -0.00218 1.94788 A22 1.89428 0.00085 0.00000 0.00318 0.00315 1.89743 A23 1.89937 0.00079 0.00000 0.00247 0.00243 1.90180 A24 1.87600 0.00052 0.00000 0.00940 0.00939 1.88539 A25 2.02192 -0.00618 0.00000 -0.02458 -0.02458 1.99734 A26 1.93409 -0.00066 0.00000 -0.00262 -0.00262 1.93147 A27 2.15864 -0.00020 0.00000 -0.00078 -0.00078 2.15786 A28 2.19045 0.00085 0.00000 0.00340 0.00339 2.19385 A29 1.92349 -0.00105 0.00000 -0.00635 -0.00636 1.91712 A30 1.90996 -0.00038 0.00000 -0.00253 -0.00254 1.90742 A31 1.92179 -0.00113 0.00000 -0.00692 -0.00694 1.91485 A32 1.91891 0.00071 0.00000 0.00424 0.00423 1.92314 A33 1.87283 0.00115 0.00000 0.00754 0.00752 1.88035 A34 1.91664 0.00072 0.00000 0.00423 0.00422 1.92085 A35 1.93280 -0.00045 0.00000 -0.00248 -0.00249 1.93031 A36 1.96069 -0.00042 0.00000 -0.00237 -0.00237 1.95832 A37 1.93358 -0.00123 0.00000 -0.00812 -0.00814 1.92544 A38 1.87475 0.00057 0.00000 0.00449 0.00449 1.87925 A39 1.87788 0.00082 0.00000 0.00467 0.00465 1.88254 A40 1.88086 0.00084 0.00000 0.00465 0.00463 1.88549 D1 3.10271 0.00058 0.00000 0.01276 0.01275 3.11546 D2 -0.99794 -0.00048 0.00000 -0.01053 -0.01053 -1.00847 D3 1.05630 0.00014 0.00000 0.00287 0.00287 1.05917 D4 -1.09194 0.00051 0.00000 0.01152 0.01151 -1.08043 D5 1.09060 -0.00055 0.00000 -0.01176 -0.01176 1.07884 D6 -3.13835 0.00007 0.00000 0.00163 0.00164 -3.13671 D7 1.00223 0.00042 0.00000 0.00982 0.00981 1.01205 D8 -3.09842 -0.00064 0.00000 -0.01347 -0.01346 -3.11188 D9 -1.04418 -0.00003 0.00000 -0.00007 -0.00007 -1.04424 D10 -3.01335 -0.00053 0.00000 -0.04724 -0.04720 -3.06055 D11 -0.90014 -0.00069 0.00000 -0.04852 -0.04848 -0.94863 D12 1.13079 -0.00002 0.00000 -0.03620 -0.03619 1.09460 D13 1.10729 -0.00003 0.00000 -0.02751 -0.02753 1.07976 D14 -3.06268 -0.00019 0.00000 -0.02879 -0.02882 -3.09150 D15 -1.03175 0.00048 0.00000 -0.01647 -0.01652 -1.04827 D16 -0.96735 -0.00016 0.00000 -0.03527 -0.03526 -1.00261 D17 1.14586 -0.00032 0.00000 -0.03655 -0.03654 1.10932 D18 -3.10639 0.00034 0.00000 -0.02423 -0.02425 -3.13064 D19 0.95939 0.00034 0.00000 0.00186 0.00184 0.96123 D20 3.05566 0.00047 0.00000 0.00426 0.00424 3.05991 D21 -1.12290 0.00040 0.00000 0.00289 0.00287 -1.12003 D22 3.11770 -0.00041 0.00000 -0.01969 -0.01966 3.09804 D23 -1.06921 -0.00027 0.00000 -0.01728 -0.01726 -1.08647 D24 1.03541 -0.00035 0.00000 -0.01866 -0.01863 1.01678 D25 -1.09261 -0.00024 0.00000 -0.01275 -0.01275 -1.10536 D26 1.00367 -0.00010 0.00000 -0.01034 -0.01035 0.99332 D27 3.10829 -0.00018 0.00000 -0.01172 -0.01172 3.09656 D28 3.07034 0.00005 0.00000 -0.00362 -0.00363 3.06671 D29 -1.12679 -0.00021 0.00000 -0.00788 -0.00789 -1.13468 D30 0.98903 0.00035 0.00000 0.00137 0.00135 0.99038 D31 0.94627 0.00037 0.00000 -0.00067 -0.00065 0.94562 D32 3.03233 0.00011 0.00000 -0.00493 -0.00491 3.02742 D33 -1.13504 0.00067 0.00000 0.00432 0.00433 -1.13071 D34 -1.06883 -0.00058 0.00000 -0.01590 -0.01590 -1.08474 D35 1.01723 -0.00083 0.00000 -0.02017 -0.02016 0.99707 D36 3.13305 -0.00028 0.00000 -0.01091 -0.01092 3.12212 D37 3.10235 0.00010 0.00000 0.00726 0.00726 3.10961 D38 0.96928 0.00084 0.00000 0.01408 0.01409 0.98337 D39 -1.06731 -0.00068 0.00000 -0.00020 -0.00021 -1.06753 D40 -3.13873 -0.00002 0.00000 -0.00195 -0.00194 -3.14067 D41 0.00395 0.00002 0.00000 0.00199 0.00199 0.00594 D42 1.00905 0.00007 0.00000 0.00313 0.00314 1.01219 D43 3.12122 0.00004 0.00000 0.00274 0.00275 3.12396 D44 -1.05368 -0.00002 0.00000 0.00201 0.00201 -1.05167 D45 -2.13366 0.00002 0.00000 -0.00090 -0.00090 -2.13456 D46 -0.02149 -0.00001 0.00000 -0.00129 -0.00129 -0.02278 D47 2.08680 -0.00007 0.00000 -0.00202 -0.00203 2.08477 Item Value Threshold Converged? Maximum Force 0.007593 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.100815 0.001800 NO RMS Displacement 0.039851 0.001200 NO Predicted change in Energy=-6.990903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002202 0.014576 0.020945 2 6 0 0.012947 -0.021417 1.545899 3 6 0 1.454910 -0.018150 2.051040 4 6 0 1.555049 -0.165244 3.551399 5 8 0 2.960699 -0.248418 3.868405 6 6 0 3.231349 -0.345221 5.189238 7 6 0 4.714377 -0.425185 5.422463 8 1 0 5.203568 0.453233 4.999623 9 1 0 4.907214 -0.484193 6.490787 10 1 0 5.118974 -1.304989 4.920093 11 8 0 2.377783 -0.368247 6.049602 12 1 0 1.124856 0.682588 4.087148 13 1 0 1.057416 -1.074293 3.901034 14 1 0 2.006300 -0.840650 1.583791 15 1 0 1.947675 0.912738 1.747162 16 6 0 -0.790585 1.148100 2.109280 17 1 0 -1.804073 1.150538 1.700590 18 1 0 -0.872038 1.106640 3.197461 19 1 0 -0.317953 2.098464 1.840793 20 1 0 -0.461256 -0.956349 1.871829 21 1 0 -1.020282 -0.013790 -0.363679 22 1 0 0.473007 0.933339 -0.342431 23 1 0 0.548369 -0.833522 -0.399425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525417 0.000000 3 C 2.496542 1.527886 0.000000 4 C 3.861059 2.533928 1.510874 0.000000 5 O 4.860538 3.759629 2.371338 1.443352 0.000000 6 C 6.104761 4.872051 3.620911 2.350509 1.351747 7 C 7.181531 6.106900 4.707048 3.681007 2.349836 8 H 7.213451 6.252684 4.792576 3.973860 2.608147 9 H 8.134297 6.972800 5.643311 4.469759 3.274354 10 H 7.205850 6.253340 4.828332 3.984207 2.623078 11 O 6.491121 5.098636 4.118588 2.638015 2.260923 12 H 4.270902 2.861803 2.178464 1.091290 2.070010 13 H 4.165838 2.783186 2.167007 1.093734 2.074999 14 H 2.681476 2.155467 1.094924 2.128680 2.545796 15 H 2.751616 2.157852 1.096226 2.138100 2.621865 16 C 2.504902 1.526706 2.530964 3.050668 4.372290 17 H 2.715556 2.167710 3.479887 4.054685 5.418446 18 H 3.470901 2.187091 2.827387 2.762917 4.120222 19 H 2.785127 2.165722 2.768989 3.399806 4.513162 20 H 2.140856 1.097815 2.141034 2.740855 4.024582 21 H 1.092801 2.171200 3.457957 4.688614 5.814964 22 H 1.094452 2.165411 2.756477 4.188031 5.031531 23 H 1.092831 2.174966 2.737047 4.131465 4.937212 6 7 8 9 10 6 C 0.000000 7 C 1.503384 0.000000 8 H 2.136149 1.090743 0.000000 9 H 2.126469 1.087191 1.786103 0.000000 10 H 2.134649 1.090931 1.762052 1.784834 0.000000 11 O 1.212160 2.419962 3.124475 2.570235 3.109246 12 H 2.590039 3.986839 4.185822 4.630884 4.538418 13 H 2.630019 4.013659 4.553110 4.677178 4.193800 14 H 3.839980 4.716110 4.854335 5.711478 4.586421 15 H 3.883061 4.790878 4.624985 5.763008 5.004292 16 C 5.281297 6.614908 6.690799 7.370678 6.988648 17 H 6.305825 7.669774 7.776688 8.405933 8.020186 18 H 4.786738 6.205253 6.370849 6.839335 6.683984 19 H 5.457218 6.672445 6.570555 7.456201 7.115178 20 H 5.001401 6.298914 6.622708 7.097759 6.368079 21 H 7.001507 8.156899 8.229182 9.074150 8.202189 22 H 6.312093 7.284834 7.151660 8.268280 7.368126 23 H 6.218519 7.170547 7.244055 8.160673 7.029223 11 12 13 14 15 11 O 0.000000 12 H 2.554468 0.000000 13 H 2.618820 1.767999 0.000000 14 H 4.506067 3.060065 2.514873 0.000000 15 H 4.509646 2.491091 3.062682 1.761958 0.000000 16 C 5.278636 2.792414 3.400664 3.471863 2.772110 17 H 6.221618 3.807002 4.240276 4.300862 3.759565 18 H 4.568516 2.226870 2.995710 3.831540 3.176751 19 H 5.573664 3.022005 4.025248 3.755875 2.558864 20 H 5.085253 3.179545 2.537311 2.487003 3.051554 21 H 7.266544 4.989632 4.860995 3.692768 3.758042 22 H 6.795615 4.484301 4.730657 3.034527 2.557629 23 H 6.719613 4.770772 4.337170 2.461455 3.100857 16 17 18 19 20 16 C 0.000000 17 H 1.092791 0.000000 18 H 1.092012 1.763870 0.000000 19 H 1.094832 1.768268 1.769540 0.000000 20 H 2.143256 2.504287 2.486356 3.058330 0.000000 21 H 2.741948 2.496236 3.736182 3.132823 2.489663 22 H 2.766527 3.066953 3.790779 2.597999 3.057240 23 H 3.466010 3.725660 4.326589 3.790202 2.488579 21 22 23 21 H 0.000000 22 H 1.768451 0.000000 23 H 1.770284 1.769386 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.513135 -0.952318 -0.148528 2 6 0 2.368451 0.041240 -0.320100 3 6 0 1.045897 -0.627538 0.051417 4 6 0 -0.153327 0.256969 -0.198079 5 8 0 -1.323176 -0.534938 0.097902 6 6 0 -2.494699 0.125566 -0.038070 7 6 0 -3.652742 -0.774906 0.290946 8 1 0 -3.548827 -1.155081 1.307995 9 1 0 -4.580724 -0.217220 0.191856 10 1 0 -3.656772 -1.631102 -0.385103 11 8 0 -2.575927 1.284234 -0.384799 12 1 0 -0.161326 1.144354 0.437055 13 1 0 -0.201180 0.586096 -1.240020 14 1 0 0.926557 -1.546997 -0.531001 15 1 0 1.065716 -0.916951 1.108564 16 6 0 2.626008 1.295258 0.511727 17 1 0 3.596030 1.731044 0.260056 18 1 0 1.865753 2.062003 0.348616 19 1 0 2.635228 1.048674 1.578389 20 1 0 2.319536 0.331231 -1.377790 21 1 0 4.467287 -0.502761 -0.434368 22 1 0 3.590057 -1.269201 0.896217 23 1 0 3.359153 -1.844084 -0.761166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2959858 0.6144846 0.5615073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 463.1170091398 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.42D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000834 0.000862 -0.000646 Ang= -0.16 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) = -423.102367988 A.U. after 11 cycles NFock= 11 Conv=0.80D-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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.12017116D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1743179635 words. Actual scratch disk usage= 1731561843 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5931026818D-01 E2= -0.1867585887D+00 alpha-beta T2 = 0.3458402688D+00 E2= -0.1143127666D+01 beta-beta T2 = 0.5931026818D-01 E2= -0.1867585887D+00 ANorm= 0.1210149084D+01 E2 = -0.1516644843D+01 EUMP2 = -0.42461901283103D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=4.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.71D-04 Max=9.38D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.72D-04 Max=4.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=1.83D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.54D-05 Max=6.93D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.23D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.43D-06 Max=4.38D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.04D-06 Max=1.12D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.41D-07 Max=3.26D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.56D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.59D-08 Max=4.04D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.30D-09 Max=1.53D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.18D-09 Max=3.79D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.59D-10 Max=1.11D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.72D-10 Max=3.38D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=5.92D-11 Max=9.47D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 -0.000786147 -0.000440900 -0.000670709 2 6 0.000347287 0.000465948 -0.000540937 3 6 -0.000093110 -0.000327094 0.000117255 4 6 -0.000484450 0.000013448 -0.000647787 5 8 -0.000002840 0.000182628 0.000367062 6 6 0.001995532 -0.000679857 0.000800570 7 6 0.000167975 0.000114867 0.000458357 8 1 -0.000028094 0.000024056 0.000032205 9 1 0.000240393 -0.000003922 -0.000002288 10 1 -0.000090996 -0.000022937 0.000009031 11 8 -0.000662593 0.000159041 0.000378097 12 1 0.000531662 -0.000267861 -0.000171108 13 1 -0.000004867 0.000112292 0.000068137 14 1 0.000187466 0.000093353 0.000176755 15 1 -0.000151755 -0.000025447 -0.000232497 16 6 -0.000902431 0.000060684 0.000539234 17 1 -0.000098440 0.000293828 0.000100957 18 1 -0.000482764 0.000218481 -0.000249916 19 1 0.000132673 0.000011884 -0.000036657 20 1 0.000142265 -0.000006615 -0.000044605 21 1 0.000063741 -0.000034882 -0.000407272 22 1 -0.000016669 0.000020727 0.000159279 23 1 -0.000003835 0.000038281 -0.000203163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995532 RMS 0.000403808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038814 RMS 0.000560324 Search for a local minimum. Step number 2 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.49D-04 DEPred=-6.99D-04 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D-01 4.1781D-01 Trust test= 7.85D-01 RLast= 1.39D-01 DXMaxT set to 4.18D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00272 0.00291 0.00470 0.00610 Eigenvalues --- 0.01023 0.01075 0.02317 0.03510 0.03639 Eigenvalues --- 0.04622 0.04833 0.04870 0.05353 0.05390 Eigenvalues --- 0.05438 0.05544 0.05550 0.05609 0.07389 Eigenvalues --- 0.07454 0.08367 0.11215 0.12228 0.13526 Eigenvalues --- 0.15623 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.16506 Eigenvalues --- 0.16809 0.21886 0.22441 0.24911 0.25000 Eigenvalues --- 0.25715 0.28555 0.28829 0.29684 0.30911 Eigenvalues --- 0.32542 0.33159 0.33631 0.33819 0.33917 Eigenvalues --- 0.33928 0.33994 0.34091 0.34107 0.34110 Eigenvalues --- 0.34181 0.34222 0.34244 0.34511 0.34749 Eigenvalues --- 0.40403 0.55286 0.99119 RFO step: Lambda=-9.28133390D-05 EMin= 2.33151783D-03 Quartic linear search produced a step of -0.17248. Iteration 1 RMS(Cart)= 0.01803094 RMS(Int)= 0.00015027 Iteration 2 RMS(Cart)= 0.00020396 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88262 0.00112 0.00342 -0.00140 0.00202 2.88464 R2 2.06509 0.00008 0.00112 -0.00130 -0.00018 2.06492 R3 2.06821 -0.00004 0.00108 -0.00156 -0.00048 2.06774 R4 2.06515 0.00005 0.00116 -0.00145 -0.00029 2.06487 R5 2.88729 0.00196 0.00460 -0.00047 0.00413 2.89141 R6 2.88506 0.00129 0.00341 -0.00088 0.00253 2.88758 R7 2.07457 -0.00007 0.00107 -0.00161 -0.00054 2.07403 R8 2.85514 0.00143 0.00368 -0.00103 0.00265 2.85779 R9 2.06911 -0.00005 0.00094 -0.00139 -0.00045 2.06866 R10 2.07157 -0.00003 0.00089 -0.00126 -0.00037 2.07120 R11 2.72754 0.00204 0.00100 0.00301 0.00401 2.73155 R12 2.06224 -0.00050 0.00080 -0.00228 -0.00148 2.06076 R13 2.06686 -0.00007 0.00080 -0.00125 -0.00044 2.06641 R14 2.55443 0.00199 0.00031 0.00261 0.00292 2.55735 R15 2.84098 0.00036 0.00273 -0.00272 0.00001 2.84099 R16 2.29065 0.00073 -0.00015 0.00081 0.00066 2.29131 R17 2.06121 -0.00001 0.00135 -0.00183 -0.00048 2.06073 R18 2.05449 0.00004 0.00107 -0.00134 -0.00027 2.05422 R19 2.06156 -0.00002 0.00137 -0.00189 -0.00052 2.06104 R20 2.06508 0.00005 0.00110 -0.00134 -0.00025 2.06483 R21 2.06360 -0.00022 0.00108 -0.00199 -0.00091 2.06270 R22 2.06893 0.00008 0.00103 -0.00120 -0.00017 2.06877 A1 1.93674 0.00059 0.00045 0.00280 0.00324 1.93999 A2 1.92697 -0.00038 0.00148 -0.00441 -0.00292 1.92405 A3 1.94197 0.00023 0.00054 0.00052 0.00106 1.94303 A4 1.88329 -0.00012 -0.00084 0.00042 -0.00041 1.88288 A5 1.88818 -0.00034 -0.00092 0.00028 -0.00065 1.88754 A6 1.88470 -0.00001 -0.00083 0.00041 -0.00042 1.88428 A7 1.91464 0.00012 0.00132 0.00028 0.00162 1.91627 A8 1.92530 -0.00047 0.00080 -0.00197 -0.00115 1.92414 A9 1.89004 0.00001 -0.00176 -0.00086 -0.00262 1.88742 A10 1.95312 0.00066 0.00199 0.00273 0.00474 1.95786 A11 1.88738 -0.00030 -0.00119 -0.00092 -0.00211 1.88527 A12 1.89176 -0.00003 -0.00142 0.00064 -0.00078 1.89098 A13 1.97214 0.00165 0.00297 0.00293 0.00590 1.97804 A14 1.90983 -0.00034 -0.00051 -0.00064 -0.00116 1.90867 A15 1.91176 -0.00063 0.00019 -0.00203 -0.00184 1.90993 A16 1.89363 -0.00070 -0.00109 -0.00206 -0.00315 1.89049 A17 1.90515 -0.00026 -0.00023 0.00124 0.00102 1.90616 A18 1.86840 0.00021 -0.00161 0.00045 -0.00115 1.86725 A19 1.86321 0.00162 0.00185 0.00393 0.00578 1.86899 A20 1.96682 -0.00023 0.00033 -0.00091 -0.00057 1.96625 A21 1.94788 -0.00031 0.00038 -0.00127 -0.00089 1.94698 A22 1.89743 -0.00071 -0.00054 -0.00225 -0.00279 1.89463 A23 1.90180 -0.00058 -0.00042 -0.00128 -0.00169 1.90011 A24 1.88539 0.00017 -0.00162 0.00167 0.00005 1.88543 A25 1.99734 0.00203 0.00424 0.00100 0.00524 2.00259 A26 1.93147 0.00063 0.00045 0.00148 0.00191 1.93338 A27 2.15786 -0.00056 0.00014 -0.00202 -0.00190 2.15595 A28 2.19385 -0.00006 -0.00059 0.00059 -0.00001 2.19383 A29 1.91712 -0.00007 0.00110 -0.00192 -0.00082 1.91631 A30 1.90742 0.00038 0.00044 0.00150 0.00195 1.90936 A31 1.91485 -0.00018 0.00120 -0.00266 -0.00146 1.91339 A32 1.92314 -0.00012 -0.00073 0.00053 -0.00019 1.92294 A33 1.88035 0.00007 -0.00130 0.00187 0.00058 1.88092 A34 1.92085 -0.00008 -0.00073 0.00063 -0.00009 1.92076 A35 1.93031 0.00034 0.00043 0.00096 0.00139 1.93171 A36 1.95832 0.00062 0.00041 0.00299 0.00340 1.96172 A37 1.92544 -0.00032 0.00140 -0.00372 -0.00231 1.92313 A38 1.87925 -0.00048 -0.00078 -0.00116 -0.00193 1.87731 A39 1.88254 -0.00010 -0.00080 -0.00012 -0.00092 1.88162 A40 1.88549 -0.00009 -0.00080 0.00100 0.00020 1.88570 D1 3.11546 -0.00027 -0.00220 -0.00538 -0.00757 3.10789 D2 -1.00847 0.00033 0.00182 -0.00306 -0.00125 -1.00972 D3 1.05917 0.00002 -0.00049 -0.00394 -0.00443 1.05474 D4 -1.08043 -0.00028 -0.00199 -0.00592 -0.00790 -1.08833 D5 1.07884 0.00031 0.00203 -0.00360 -0.00158 1.07726 D6 -3.13671 0.00001 -0.00028 -0.00447 -0.00476 -3.14147 D7 1.01205 -0.00039 -0.00169 -0.00798 -0.00967 1.00237 D8 -3.11188 0.00020 0.00232 -0.00567 -0.00335 -3.11523 D9 -1.04424 -0.00010 0.00001 -0.00654 -0.00653 -1.05077 D10 -3.06055 0.00014 0.00814 -0.01429 -0.00615 -3.06670 D11 -0.94863 0.00010 0.00836 -0.01541 -0.00705 -0.95568 D12 1.09460 -0.00020 0.00624 -0.01641 -0.01017 1.08444 D13 1.07976 0.00021 0.00475 -0.01385 -0.00910 1.07066 D14 -3.09150 0.00017 0.00497 -0.01497 -0.01000 -3.10150 D15 -1.04827 -0.00013 0.00285 -0.01597 -0.01311 -1.06138 D16 -1.00261 0.00005 0.00608 -0.01569 -0.00961 -1.01222 D17 1.10932 0.00001 0.00630 -0.01682 -0.01051 1.09880 D18 -3.13064 -0.00029 0.00418 -0.01781 -0.01363 3.13892 D19 0.96123 -0.00032 -0.00032 -0.03192 -0.03223 0.92900 D20 3.05991 -0.00028 -0.00073 -0.03071 -0.03144 3.02847 D21 -1.12003 -0.00021 -0.00050 -0.03001 -0.03050 -1.15054 D22 3.09804 -0.00005 0.00339 -0.03106 -0.02767 3.07037 D23 -1.08647 -0.00001 0.00298 -0.02985 -0.02688 -1.11335 D24 1.01678 0.00006 0.00321 -0.02915 -0.02594 0.99083 D25 -1.10536 -0.00005 0.00220 -0.03012 -0.02793 -1.13328 D26 0.99332 0.00000 0.00179 -0.02892 -0.02713 0.96619 D27 3.09656 0.00006 0.00202 -0.02822 -0.02620 3.07037 D28 3.06671 -0.00005 0.00063 -0.01781 -0.01719 3.04952 D29 -1.13468 -0.00001 0.00136 -0.01856 -0.01721 -1.15188 D30 0.99038 -0.00018 -0.00023 -0.01798 -0.01821 0.97217 D31 0.94562 -0.00020 0.00011 -0.01746 -0.01735 0.92826 D32 3.02742 -0.00016 0.00085 -0.01821 -0.01737 3.01005 D33 -1.13071 -0.00033 -0.00075 -0.01763 -0.01838 -1.14909 D34 -1.08474 0.00007 0.00274 -0.01754 -0.01479 -1.09953 D35 0.99707 0.00012 0.00348 -0.01829 -0.01481 0.98226 D36 3.12212 -0.00006 0.00188 -0.01771 -0.01582 3.10631 D37 3.10961 0.00009 -0.00125 0.00843 0.00718 3.11679 D38 0.98337 -0.00018 -0.00243 0.00849 0.00606 0.98943 D39 -1.06753 0.00034 0.00004 0.00848 0.00851 -1.05901 D40 -3.14067 0.00008 0.00034 0.00550 0.00583 -3.13484 D41 0.00594 -0.00007 -0.00034 -0.00511 -0.00544 0.00050 D42 1.01219 -0.00011 -0.00054 -0.00547 -0.00601 1.00618 D43 3.12396 -0.00007 -0.00047 -0.00506 -0.00553 3.11843 D44 -1.05167 -0.00004 -0.00035 -0.00499 -0.00534 -1.05702 D45 -2.13456 0.00004 0.00015 0.00540 0.00556 -2.12900 D46 -0.02278 0.00008 0.00022 0.00581 0.00603 -0.01675 D47 2.08477 0.00011 0.00035 0.00587 0.00623 2.09100 Item Value Threshold Converged? Maximum Force 0.002039 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.087941 0.001800 NO RMS Displacement 0.017995 0.001200 NO Predicted change in Energy=-6.936767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001207 0.013799 0.017271 2 6 0 0.010933 -0.021552 1.543314 3 6 0 1.453700 -0.010964 2.052655 4 6 0 1.559573 -0.148202 3.554964 5 8 0 2.965765 -0.248892 3.874155 6 6 0 3.240893 -0.348360 5.195447 7 6 0 4.723762 -0.438298 5.426058 8 1 0 5.217797 0.434192 4.997269 9 1 0 4.920409 -0.493545 6.493742 10 1 0 5.119182 -1.323627 4.926689 11 8 0 2.389026 -0.354795 6.058267 12 1 0 1.143844 0.709092 4.085454 13 1 0 1.050396 -1.047205 3.913116 14 1 0 2.007200 -0.835459 1.592017 15 1 0 1.943989 0.918045 1.739856 16 6 0 -0.807357 1.140573 2.104369 17 1 0 -1.810016 1.151497 1.670245 18 1 0 -0.918574 1.085579 3.188826 19 1 0 -0.326605 2.093450 1.860715 20 1 0 -0.456250 -0.960673 1.866365 21 1 0 -1.019129 -0.027378 -0.371607 22 1 0 0.460916 0.939128 -0.342878 23 1 0 0.559846 -0.825859 -0.403261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526483 0.000000 3 C 2.500627 1.530070 0.000000 4 C 3.869112 2.541862 1.512276 0.000000 5 O 4.871670 3.770349 2.379247 1.445475 0.000000 6 C 6.118842 4.886463 3.631120 2.357558 1.353292 7 C 7.194574 6.120468 4.717602 3.687443 2.352622 8 H 7.224259 6.264897 4.799723 3.975176 2.607611 9 H 8.148658 6.988023 5.654575 4.477822 3.277610 10 H 7.216977 6.263931 4.839309 3.991749 2.626801 11 O 6.506241 5.113822 4.127709 2.645222 2.261457 12 H 4.282425 2.877465 2.178707 1.090506 2.069245 13 H 4.171826 2.783596 2.167432 1.093499 2.075443 14 H 2.687950 2.156362 1.094688 2.127406 2.543828 15 H 2.749429 2.158280 1.096031 2.139925 2.638371 16 C 2.505868 1.528043 2.537931 3.060642 4.393086 17 H 2.703185 2.169796 3.485598 4.073760 5.443013 18 H 3.471811 2.190304 2.849733 2.792398 4.163962 19 H 2.798338 2.165158 2.763130 3.384251 4.514444 20 H 2.139629 1.097529 2.141158 2.752275 4.030886 21 H 1.092706 2.174393 3.462975 4.699177 5.827087 22 H 1.094200 2.164049 2.761679 4.193150 5.046685 23 H 1.092680 2.176549 2.737617 4.138384 4.941419 6 7 8 9 10 6 C 0.000000 7 C 1.503386 0.000000 8 H 2.135371 1.090490 0.000000 9 H 2.127774 1.087048 1.785656 0.000000 10 H 2.133388 1.090657 1.761997 1.784433 0.000000 11 O 1.212509 2.420259 3.122525 2.572312 3.110121 12 H 2.597672 3.991182 4.183786 4.637740 4.543449 13 H 2.632686 4.019127 4.553807 4.684354 4.202233 14 H 3.839788 4.715646 4.849297 5.712320 4.587240 15 H 3.902159 4.811953 4.643562 5.783693 5.026216 16 C 5.306601 6.642268 6.720887 7.398935 7.011536 17 H 6.339424 7.702197 7.808570 8.442210 8.046393 18 H 4.835688 6.258064 6.430383 6.892737 6.728963 19 H 5.459845 6.680391 6.582667 7.462482 7.122724 20 H 5.012642 6.306886 6.628953 7.109099 6.370460 21 H 7.017329 8.170836 8.242398 9.090019 8.211642 22 H 6.329212 7.304093 7.169382 8.287279 7.388358 23 H 6.225877 7.174215 7.242234 8.166614 7.031620 11 12 13 14 15 11 O 0.000000 12 H 2.564045 0.000000 13 H 2.621648 1.767204 0.000000 14 H 4.508239 3.057490 2.519486 0.000000 15 H 4.524031 2.487111 3.063294 1.760860 0.000000 16 C 5.299651 2.813905 3.392519 3.476915 2.784294 17 H 6.257444 3.841126 4.248142 4.304097 3.761901 18 H 4.609619 2.280187 2.991689 3.847121 3.212763 19 H 5.566686 3.004685 3.996522 3.754644 2.559645 20 H 5.102424 3.205117 2.542962 2.481840 3.050694 21 H 7.284642 5.008616 4.866398 3.696956 3.759277 22 H 6.809295 4.486583 4.733549 3.046961 2.556898 23 H 6.731949 4.779716 4.349797 2.464966 3.090307 16 17 18 19 20 16 C 0.000000 17 H 1.092661 0.000000 18 H 1.091532 1.762130 0.000000 19 H 1.094744 1.767502 1.769211 0.000000 20 H 2.143632 2.516428 2.479878 3.056879 0.000000 21 H 2.745799 2.486847 3.731684 3.156068 2.489255 22 H 2.763714 3.042186 3.794387 2.609305 3.054700 23 H 3.467608 3.718280 4.329250 3.799177 2.490346 21 22 23 21 H 0.000000 22 H 1.767906 0.000000 23 H 1.769671 1.768788 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.517541 -0.959177 -0.146991 2 6 0 2.374073 0.036928 -0.321373 3 6 0 1.047858 -0.624999 0.058261 4 6 0 -0.154175 0.260341 -0.183127 5 8 0 -1.329285 -0.533125 0.097806 6 6 0 -2.503581 0.124898 -0.041606 7 6 0 -3.662052 -0.777670 0.280086 8 1 0 -3.558476 -1.164234 1.294486 9 1 0 -4.590876 -0.221149 0.183942 10 1 0 -3.663781 -1.628803 -0.401898 11 8 0 -2.584115 1.287783 -0.375363 12 1 0 -0.165727 1.138487 0.463348 13 1 0 -0.198717 0.603224 -1.220522 14 1 0 0.921049 -1.543481 -0.523676 15 1 0 1.074971 -0.916356 1.114509 16 6 0 2.643377 1.299497 0.496130 17 1 0 3.626841 1.711375 0.257254 18 1 0 1.904753 2.081207 0.309572 19 1 0 2.628471 1.067254 1.565852 20 1 0 2.322864 0.316230 -1.381533 21 1 0 4.472461 -0.519401 -0.444867 22 1 0 3.599455 -1.261717 0.901357 23 1 0 3.355664 -1.858813 -0.745657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2959182 0.6113230 0.5582065 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4276108946 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.35D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000634 -0.000118 0.000424 Ang= 0.09 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) = -423.102491931 A.U. after 11 cycles NFock= 11 Conv=0.63D-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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11923709D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1742106519 words. Actual scratch disk usage= 1730323351 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5932538546D-01 E2= -0.1867121369D+00 alpha-beta T2 = 0.3460082498D+00 E2= -0.1143160055D+01 beta-beta T2 = 0.5932538546D-01 E2= -0.1867121369D+00 ANorm= 0.1210230978D+01 E2 = -0.1516584329D+01 EUMP2 = -0.42461907625980D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=4.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.72D-04 Max=9.59D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=1.83D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=6.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.28D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.45D-06 Max=4.30D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.10D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.41D-07 Max=3.21D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.36D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.44D-08 Max=2.97D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.64D-09 Max=9.49D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.97D-09 Max=2.75D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.69D-10 Max=7.86D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.26D-10 Max=1.35D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.73D-11 Max=7.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 0.000048977 -0.000033954 -0.000170268 2 6 -0.000165158 -0.000173547 0.000043016 3 6 0.000191489 -0.000106335 0.000047067 4 6 -0.000392647 -0.000192497 0.000046881 5 8 0.000191494 -0.000239028 -0.000443800 6 6 0.000043728 0.001156797 0.000477119 7 6 -0.000109804 -0.000382906 -0.000085046 8 1 0.000021708 0.000115733 -0.000073969 9 1 0.000010877 -0.000036035 0.000088578 10 1 0.000198443 -0.000138656 -0.000065147 11 8 -0.000178874 -0.000436378 0.000044305 12 1 -0.000019250 0.000219340 0.000075195 13 1 -0.000087850 -0.000019590 0.000078720 14 1 0.000109947 -0.000050492 -0.000100712 15 1 -0.000011096 0.000131268 -0.000140576 16 6 0.000063955 0.000063588 0.000107413 17 1 -0.000107967 0.000017603 -0.000039371 18 1 0.000045944 -0.000005968 0.000257958 19 1 0.000023461 0.000212972 -0.000020063 20 1 0.000012415 -0.000163616 0.000140382 21 1 -0.000042824 -0.000036801 -0.000005240 22 1 0.000056436 0.000164463 -0.000141277 23 1 0.000096598 -0.000065961 -0.000121165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156797 RMS 0.000211364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474306 RMS 0.000136892 Search for a local minimum. Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.34D-05 DEPred=-6.94D-05 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 7.0267D-01 3.2633D-01 Trust test= 9.14D-01 RLast= 1.09D-01 DXMaxT set to 4.18D-01 ITU= 1 1 0 Eigenvalues --- 0.00192 0.00275 0.00294 0.00433 0.00611 Eigenvalues --- 0.01052 0.01293 0.02318 0.03487 0.03619 Eigenvalues --- 0.04687 0.04848 0.04902 0.05329 0.05353 Eigenvalues --- 0.05429 0.05554 0.05561 0.05612 0.07383 Eigenvalues --- 0.07465 0.08412 0.11249 0.12245 0.13554 Eigenvalues --- 0.15765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.16102 0.16764 Eigenvalues --- 0.17032 0.21748 0.23447 0.24886 0.25015 Eigenvalues --- 0.26510 0.28750 0.28973 0.29650 0.31030 Eigenvalues --- 0.32331 0.33589 0.33808 0.33905 0.33923 Eigenvalues --- 0.33983 0.34019 0.34092 0.34110 0.34114 Eigenvalues --- 0.34216 0.34237 0.34305 0.34738 0.35210 Eigenvalues --- 0.39758 0.53951 0.98897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.64968243D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91617 0.08383 Iteration 1 RMS(Cart)= 0.01744276 RMS(Int)= 0.00012279 Iteration 2 RMS(Cart)= 0.00023364 RMS(Int)= 0.00002941 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88464 0.00044 -0.00017 0.00181 0.00164 2.88628 R2 2.06492 0.00004 0.00001 -0.00014 -0.00012 2.06479 R3 2.06774 0.00021 0.00004 0.00016 0.00020 2.06794 R4 2.06487 0.00015 0.00002 0.00008 0.00010 2.06497 R5 2.89141 -0.00005 -0.00035 0.00114 0.00080 2.89221 R6 2.88758 0.00032 -0.00021 0.00169 0.00148 2.88906 R7 2.07403 0.00018 0.00005 0.00005 0.00010 2.07413 R8 2.85779 0.00012 -0.00022 0.00106 0.00084 2.85863 R9 2.06866 0.00014 0.00004 0.00000 0.00004 2.06870 R10 2.07120 0.00015 0.00003 0.00008 0.00011 2.07131 R11 2.73155 0.00016 -0.00034 0.00214 0.00180 2.73335 R12 2.06076 0.00022 0.00012 -0.00027 -0.00014 2.06062 R13 2.06641 0.00008 0.00004 -0.00012 -0.00008 2.06633 R14 2.55735 0.00035 -0.00024 0.00193 0.00169 2.55904 R15 2.84099 0.00013 0.00000 -0.00004 -0.00005 2.84094 R16 2.29131 0.00016 -0.00006 0.00048 0.00043 2.29174 R17 2.06073 0.00013 0.00004 -0.00009 -0.00005 2.06068 R18 2.05422 0.00009 0.00002 -0.00006 -0.00003 2.05419 R19 2.06104 0.00021 0.00004 0.00011 0.00015 2.06120 R20 2.06483 0.00011 0.00002 0.00002 0.00004 2.06487 R21 2.06270 0.00025 0.00008 0.00006 0.00014 2.06283 R22 2.06877 0.00020 0.00001 0.00030 0.00031 2.06907 A1 1.93999 -0.00005 -0.00027 0.00113 0.00086 1.94085 A2 1.92405 0.00010 0.00024 -0.00102 -0.00078 1.92327 A3 1.94303 0.00009 -0.00009 0.00093 0.00085 1.94388 A4 1.88288 -0.00003 0.00003 -0.00027 -0.00024 1.88264 A5 1.88754 -0.00003 0.00005 -0.00039 -0.00034 1.88720 A6 1.88428 -0.00008 0.00004 -0.00044 -0.00041 1.88387 A7 1.91627 0.00005 -0.00014 0.00081 0.00067 1.91694 A8 1.92414 0.00019 0.00010 0.00068 0.00078 1.92492 A9 1.88742 -0.00001 0.00022 0.00024 0.00046 1.88788 A10 1.95786 -0.00025 -0.00040 0.00020 -0.00020 1.95766 A11 1.88527 0.00000 0.00018 -0.00198 -0.00181 1.88347 A12 1.89098 0.00003 0.00007 -0.00002 0.00005 1.89103 A13 1.97804 -0.00047 -0.00049 0.00034 -0.00015 1.97789 A14 1.90867 0.00014 0.00010 0.00024 0.00034 1.90901 A15 1.90993 0.00007 0.00015 -0.00142 -0.00127 1.90866 A16 1.89049 0.00020 0.00026 0.00006 0.00033 1.89081 A17 1.90616 0.00018 -0.00009 0.00107 0.00098 1.90714 A18 1.86725 -0.00009 0.00010 -0.00031 -0.00022 1.86703 A19 1.86899 -0.00011 -0.00048 0.00199 0.00150 1.87049 A20 1.96625 0.00001 0.00005 -0.00046 -0.00041 1.96583 A21 1.94698 0.00006 0.00007 -0.00003 0.00004 1.94703 A22 1.89463 0.00002 0.00023 -0.00146 -0.00122 1.89341 A23 1.90011 0.00004 0.00014 -0.00044 -0.00029 1.89982 A24 1.88543 -0.00001 0.00000 0.00034 0.00033 1.88577 A25 2.00259 -0.00012 -0.00044 0.00147 0.00103 2.00361 A26 1.93338 -0.00014 -0.00016 0.00039 0.00006 1.93344 A27 2.15595 0.00000 0.00016 -0.00086 -0.00087 2.15508 A28 2.19383 0.00014 0.00000 0.00066 0.00048 2.19431 A29 1.91631 -0.00010 0.00007 -0.00117 -0.00110 1.91521 A30 1.90936 -0.00003 -0.00016 0.00071 0.00055 1.90991 A31 1.91339 0.00021 0.00012 0.00036 0.00048 1.91387 A32 1.92294 0.00003 0.00002 0.00006 0.00007 1.92302 A33 1.88092 -0.00005 -0.00005 0.00022 0.00017 1.88109 A34 1.92076 -0.00007 0.00001 -0.00020 -0.00019 1.92057 A35 1.93171 0.00002 -0.00012 0.00080 0.00068 1.93239 A36 1.96172 -0.00007 -0.00028 0.00111 0.00082 1.96254 A37 1.92313 0.00011 0.00019 -0.00071 -0.00052 1.92261 A38 1.87731 0.00003 0.00016 -0.00063 -0.00046 1.87685 A39 1.88162 -0.00006 0.00008 -0.00053 -0.00045 1.88117 A40 1.88570 -0.00004 -0.00002 -0.00012 -0.00014 1.88556 D1 3.10789 0.00003 0.00063 -0.00970 -0.00907 3.09882 D2 -1.00972 -0.00012 0.00010 -0.00842 -0.00832 -1.01803 D3 1.05474 0.00002 0.00037 -0.00791 -0.00754 1.04720 D4 -1.08833 0.00003 0.00066 -0.00998 -0.00932 -1.09764 D5 1.07726 -0.00013 0.00013 -0.00870 -0.00857 1.06869 D6 -3.14147 0.00001 0.00040 -0.00819 -0.00779 3.13392 D7 1.00237 0.00005 0.00081 -0.01061 -0.00980 0.99257 D8 -3.11523 -0.00011 0.00028 -0.00933 -0.00905 -3.12428 D9 -1.05077 0.00003 0.00055 -0.00882 -0.00827 -1.05904 D10 -3.06670 -0.00002 0.00052 -0.01656 -0.01605 -3.08275 D11 -0.95568 0.00001 0.00059 -0.01608 -0.01549 -0.97117 D12 1.08444 0.00001 0.00085 -0.01713 -0.01628 1.06816 D13 1.07066 -0.00013 0.00076 -0.01816 -0.01739 1.05327 D14 -3.10150 -0.00010 0.00084 -0.01767 -0.01683 -3.11833 D15 -1.06138 -0.00009 0.00110 -0.01873 -0.01763 -1.07901 D16 -1.01222 -0.00001 0.00081 -0.01697 -0.01616 -1.02839 D17 1.09880 0.00002 0.00088 -0.01649 -0.01561 1.08320 D18 3.13892 0.00003 0.00114 -0.01754 -0.01640 3.12252 D19 0.92900 0.00005 0.00270 -0.00932 -0.00662 0.92237 D20 3.02847 0.00005 0.00264 -0.00881 -0.00618 3.02229 D21 -1.15054 0.00004 0.00256 -0.00872 -0.00616 -1.15670 D22 3.07037 0.00007 0.00232 -0.00765 -0.00533 3.06504 D23 -1.11335 0.00008 0.00225 -0.00714 -0.00489 -1.11823 D24 0.99083 0.00006 0.00217 -0.00705 -0.00487 0.98596 D25 -1.13328 -0.00006 0.00234 -0.01000 -0.00765 -1.14094 D26 0.96619 -0.00006 0.00227 -0.00948 -0.00721 0.95898 D27 3.07037 -0.00008 0.00220 -0.00939 -0.00720 3.06317 D28 3.04952 0.00002 0.00144 -0.01228 -0.01084 3.03868 D29 -1.15188 -0.00002 0.00144 -0.01306 -0.01161 -1.16349 D30 0.97217 0.00001 0.00153 -0.01297 -0.01145 0.96072 D31 0.92826 0.00002 0.00145 -0.01286 -0.01140 0.91686 D32 3.01005 -0.00002 0.00146 -0.01363 -0.01218 2.99788 D33 -1.14909 0.00001 0.00154 -0.01355 -0.01201 -1.16109 D34 -1.09953 -0.00007 0.00124 -0.01310 -0.01186 -1.11139 D35 0.98226 -0.00011 0.00124 -0.01387 -0.01263 0.96963 D36 3.10631 -0.00009 0.00133 -0.01379 -0.01246 3.09384 D37 3.11679 0.00003 -0.00060 0.00761 0.00700 3.12379 D38 0.98943 0.00007 -0.00051 0.00783 0.00732 0.99674 D39 -1.05901 0.00005 -0.00071 0.00848 0.00777 -1.05125 D40 -3.13484 -0.00024 -0.00049 -0.01694 -0.01741 3.13093 D41 0.00050 0.00020 0.00046 0.01555 0.01599 0.01649 D42 1.00618 0.00025 0.00050 0.01830 0.01881 1.02498 D43 3.11843 0.00021 0.00046 0.01809 0.01856 3.13698 D44 -1.05702 0.00024 0.00045 0.01852 0.01897 -1.03805 D45 -2.12900 -0.00020 -0.00047 -0.01504 -0.01551 -2.14450 D46 -0.01675 -0.00023 -0.00051 -0.01525 -0.01576 -0.03250 D47 2.09100 -0.00020 -0.00052 -0.01482 -0.01534 2.07565 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.063383 0.001800 NO RMS Displacement 0.017436 0.001200 NO Predicted change in Energy=-2.158603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001256 0.013745 0.014280 2 6 0 0.012986 -0.026168 1.541067 3 6 0 1.456274 -0.006621 2.049937 4 6 0 1.562643 -0.125521 3.554221 5 8 0 2.968681 -0.234753 3.875589 6 6 0 3.243387 -0.328298 5.198316 7 6 0 4.723919 -0.452129 5.428076 8 1 0 5.235595 0.413769 5.006742 9 1 0 4.919756 -0.520912 6.495105 10 1 0 5.100855 -1.341118 4.920801 11 8 0 2.389770 -0.339267 6.059678 12 1 0 1.155727 0.742633 4.073612 13 1 0 1.045453 -1.014934 3.924502 14 1 0 2.011707 -0.835125 1.598866 15 1 0 1.943598 0.919819 1.724920 16 6 0 -0.814168 1.127862 2.107938 17 1 0 -1.815567 1.136922 1.670819 18 1 0 -0.928924 1.065389 3.191695 19 1 0 -0.337698 2.085044 1.872141 20 1 0 -0.445488 -0.970264 1.862261 21 1 0 -1.018238 -0.042869 -0.374680 22 1 0 0.445379 0.948024 -0.342630 23 1 0 0.573606 -0.814681 -0.410208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527353 0.000000 3 C 2.502277 1.530493 0.000000 4 C 3.871499 2.542459 1.512720 0.000000 5 O 4.876174 3.772219 2.381686 1.446427 0.000000 6 C 6.123940 4.888993 3.634494 2.359888 1.354187 7 C 7.199290 6.122350 4.720997 3.689400 2.353365 8 H 7.244515 6.283318 4.816918 3.986380 2.615146 9 H 8.153441 6.990254 5.658598 4.480552 3.278787 10 H 7.205242 6.248048 4.827600 3.982984 2.619671 11 O 6.509720 5.115172 4.130387 2.647101 2.261926 12 H 4.282786 2.882828 2.178754 1.090431 2.069130 13 H 4.175927 2.779282 2.167825 1.093457 2.076025 14 H 2.696926 2.156997 1.094710 2.128053 2.541596 15 H 2.742253 2.157766 1.096089 2.141075 2.647491 16 C 2.507903 1.528827 2.538763 3.051546 4.392181 17 H 2.703052 2.170995 3.486597 4.068571 5.443485 18 H 3.473781 2.191635 2.853416 2.785246 4.165261 19 H 2.803002 2.165596 2.761341 3.365603 4.508592 20 H 2.140768 1.097580 2.140217 2.758426 4.031255 21 H 1.092640 2.175727 3.464576 4.701493 5.830706 22 H 1.094307 2.164331 2.767243 4.193594 5.055630 23 H 1.092733 2.177962 2.735758 4.143649 4.943759 6 7 8 9 10 6 C 0.000000 7 C 1.503362 0.000000 8 H 2.134539 1.090465 0.000000 9 H 2.128138 1.087030 1.785667 0.000000 10 H 2.133777 1.090738 1.762149 1.784367 0.000000 11 O 1.212736 2.420726 3.126413 2.573601 3.106562 12 H 2.601957 3.999253 4.198120 4.650601 4.541342 13 H 2.631537 4.013552 4.557382 4.675712 4.188710 14 H 3.837961 4.708038 4.854565 5.703387 4.564440 15 H 3.913021 4.829678 4.675862 5.804127 5.029291 16 C 5.304205 6.647563 6.746305 7.405645 6.999682 17 H 6.339016 7.707590 7.833915 8.449067 8.033676 18 H 4.834984 6.265692 6.459125 6.901878 6.718579 19 H 5.450856 6.685947 6.609121 7.470182 7.114125 20 H 5.014897 6.301292 6.639128 7.102887 6.344614 21 H 7.021482 8.173851 8.263089 9.092978 8.195783 22 H 6.337187 7.318974 7.200513 8.302557 7.390354 23 H 6.230557 7.172314 7.251660 8.164475 7.013756 11 12 13 14 15 11 O 0.000000 12 H 2.576399 0.000000 13 H 2.612028 1.767324 0.000000 14 H 4.504181 3.057186 2.524789 0.000000 15 H 4.535912 2.483644 3.064000 1.760783 0.000000 16 C 5.294708 2.809406 3.368926 3.478224 2.791998 17 H 6.255084 3.841544 4.230249 4.306062 3.765817 18 H 4.605661 2.286420 2.960221 3.846604 3.228622 19 H 5.554443 2.979741 3.966756 3.757894 2.565879 20 H 5.104426 3.223039 2.545140 2.474964 3.049428 21 H 7.287203 5.013026 4.866898 3.701773 3.756003 22 H 6.813761 4.477720 4.735157 3.066336 2.553472 23 H 6.736757 4.782126 4.364911 2.470816 3.073132 16 17 18 19 20 16 C 0.000000 17 H 1.092683 0.000000 18 H 1.091605 1.761908 0.000000 19 H 1.094907 1.767361 1.769313 0.000000 20 H 2.144391 2.520714 2.478909 3.057225 0.000000 21 H 2.752389 2.492329 3.735671 3.168494 2.488374 22 H 2.761174 3.033403 3.793934 2.609835 3.055326 23 H 3.469935 3.721233 4.331970 3.801052 2.495370 21 22 23 21 H 0.000000 22 H 1.767787 0.000000 23 H 1.769442 1.768655 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.520415 -0.960834 -0.144228 2 6 0 2.374332 0.032333 -0.325674 3 6 0 1.048996 -0.627705 0.061941 4 6 0 -0.152567 0.262798 -0.165156 5 8 0 -1.330319 -0.531523 0.107067 6 6 0 -2.504741 0.128669 -0.029678 7 6 0 -3.665353 -0.782226 0.259024 8 1 0 -3.580994 -1.176224 1.272317 9 1 0 -4.594950 -0.229894 0.147613 10 1 0 -3.648203 -1.627900 -0.429635 11 8 0 -2.583631 1.289955 -0.370148 12 1 0 -0.161585 1.131542 0.493814 13 1 0 -0.198342 0.620231 -1.197530 14 1 0 0.914501 -1.543313 -0.522834 15 1 0 1.085466 -0.924065 1.116575 16 6 0 2.642477 1.304124 0.479283 17 1 0 3.627261 1.712641 0.239970 18 1 0 1.905699 2.085130 0.282333 19 1 0 2.623711 1.083023 1.551469 20 1 0 2.319499 0.301199 -1.388400 21 1 0 4.473138 -0.526083 -0.455955 22 1 0 3.609978 -1.246143 0.908428 23 1 0 3.355061 -1.870549 -0.726587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2976285 0.6111888 0.5574531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.2856898312 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.29D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000394 0.000055 -0.000019 Ang= 0.05 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) = -423.102360723 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11277745D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1741903517 words. Actual scratch disk usage= 1730213533 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934456597D-01 E2= -0.1867150959D+00 alpha-beta T2 = 0.3461388437D+00 E2= -0.1143259205D+01 beta-beta T2 = 0.5934456597D-01 E2= -0.1867150959D+00 ANorm= 0.1210300779D+01 E2 = -0.1516689397D+01 EUMP2 = -0.42461905011981D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=4.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.52D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.22D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.56D-05 Max=6.86D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-05 Max=2.31D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.48D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.06D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.50D-07 Max=3.15D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.19D-08 Max=1.47D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.89D-08 Max=6.08D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.22D-09 Max=1.88D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.40D-09 Max=3.95D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.20D-10 Max=1.03D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.91D-10 Max=2.96D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=6.39D-11 Max=8.75D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 0.000221084 0.000151109 0.000224814 2 6 -0.000285849 -0.000291195 0.000130550 3 6 0.000263287 0.000171304 0.000007341 4 6 0.000034339 -0.000131542 0.000248857 5 8 0.000216793 0.001073408 -0.000284910 6 6 -0.001061804 -0.003712082 -0.000185244 7 6 -0.000031549 0.001127715 -0.000099678 8 1 0.000387867 0.000096321 -0.000021406 9 1 -0.000031645 0.000090995 0.000112866 10 1 -0.000147173 -0.000045007 -0.000110076 11 8 0.000288933 0.001366389 -0.000050473 12 1 -0.000169636 0.000211815 0.000069919 13 1 -0.000053246 -0.000068527 0.000098040 14 1 0.000035712 -0.000058612 -0.000099898 15 1 0.000077281 0.000112174 -0.000011298 16 6 0.000282269 0.000026572 -0.000196699 17 1 -0.000077609 -0.000062723 -0.000092723 18 1 0.000145060 -0.000104779 0.000214075 19 1 -0.000022119 0.000156577 0.000010014 20 1 -0.000090781 -0.000097556 0.000070033 21 1 -0.000109428 -0.000018929 0.000101614 22 1 0.000043545 0.000101224 -0.000134443 23 1 0.000084668 -0.000094653 -0.000001276 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712082 RMS 0.000546685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714431 RMS 0.000249653 Search for a local minimum. Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.61D-05 DEPred=-2.16D-05 R=-1.21D+00 Trust test=-1.21D+00 RLast= 8.52D-02 DXMaxT set to 2.09D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00129 0.00274 0.00303 0.00400 0.00611 Eigenvalues --- 0.01031 0.02317 0.03466 0.03588 0.04424 Eigenvalues --- 0.04742 0.04862 0.04894 0.05325 0.05358 Eigenvalues --- 0.05425 0.05556 0.05562 0.05611 0.07412 Eigenvalues --- 0.07467 0.08387 0.11258 0.12211 0.13575 Eigenvalues --- 0.15794 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16048 0.16101 0.16622 0.16791 Eigenvalues --- 0.17060 0.21613 0.23567 0.24802 0.25036 Eigenvalues --- 0.26905 0.28748 0.29035 0.29563 0.31070 Eigenvalues --- 0.32237 0.33594 0.33813 0.33890 0.33925 Eigenvalues --- 0.33975 0.34080 0.34103 0.34110 0.34155 Eigenvalues --- 0.34219 0.34277 0.34415 0.34746 0.36466 Eigenvalues --- 0.38912 0.52923 0.98763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.06177910D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31194 0.69423 -0.00617 Iteration 1 RMS(Cart)= 0.00596371 RMS(Int)= 0.00003404 Iteration 2 RMS(Cart)= 0.00005483 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88628 -0.00019 -0.00112 0.00104 -0.00008 2.88620 R2 2.06479 0.00007 0.00008 -0.00007 0.00002 2.06481 R3 2.06794 0.00015 -0.00014 0.00033 0.00019 2.06813 R4 2.06497 0.00012 -0.00007 0.00019 0.00012 2.06509 R5 2.89221 -0.00029 -0.00052 -0.00008 -0.00060 2.89161 R6 2.88906 -0.00019 -0.00100 0.00084 -0.00017 2.88890 R7 2.07413 0.00014 -0.00007 0.00024 0.00017 2.07429 R8 2.85863 -0.00026 -0.00056 0.00018 -0.00039 2.85824 R9 2.06870 0.00010 -0.00003 0.00015 0.00012 2.06882 R10 2.07131 0.00013 -0.00008 0.00023 0.00015 2.07146 R11 2.73335 -0.00051 -0.00121 0.00085 -0.00037 2.73299 R12 2.06062 0.00027 0.00009 0.00022 0.00031 2.06092 R13 2.06633 0.00011 0.00005 0.00005 0.00010 2.06644 R14 2.55904 -0.00039 -0.00114 0.00104 -0.00010 2.55894 R15 2.84094 0.00005 0.00003 -0.00006 -0.00002 2.84092 R16 2.29174 -0.00025 -0.00029 0.00026 -0.00003 2.29171 R17 2.06068 0.00027 0.00003 0.00019 0.00022 2.06090 R18 2.05419 0.00010 0.00002 0.00005 0.00007 2.05426 R19 2.06120 0.00004 -0.00011 0.00019 0.00009 2.06128 R20 2.06487 0.00011 -0.00003 0.00013 0.00010 2.06497 R21 2.06283 0.00020 -0.00010 0.00036 0.00026 2.06310 R22 2.06907 0.00013 -0.00021 0.00038 0.00017 2.06924 A1 1.94085 -0.00021 -0.00057 0.00003 -0.00054 1.94031 A2 1.92327 0.00018 0.00052 -0.00007 0.00045 1.92372 A3 1.94388 -0.00006 -0.00058 0.00054 -0.00004 1.94384 A4 1.88264 0.00002 0.00016 -0.00009 0.00007 1.88270 A5 1.88720 0.00010 0.00023 -0.00015 0.00008 1.88727 A6 1.88387 -0.00003 0.00028 -0.00028 0.00000 1.88387 A7 1.91694 -0.00004 -0.00045 0.00022 -0.00023 1.91671 A8 1.92492 0.00015 -0.00054 0.00093 0.00039 1.92531 A9 1.88788 0.00000 -0.00033 0.00107 0.00073 1.88861 A10 1.95766 -0.00019 0.00016 -0.00124 -0.00108 1.95659 A11 1.88347 0.00008 0.00123 -0.00122 0.00001 1.88347 A12 1.89103 0.00001 -0.00004 0.00028 0.00024 1.89127 A13 1.97789 -0.00058 0.00014 -0.00161 -0.00147 1.97642 A14 1.90901 0.00011 -0.00024 0.00049 0.00025 1.90926 A15 1.90866 0.00022 0.00086 -0.00070 0.00016 1.90883 A16 1.89081 0.00023 -0.00025 0.00095 0.00071 1.89152 A17 1.90714 0.00014 -0.00067 0.00091 0.00024 1.90738 A18 1.86703 -0.00009 0.00014 0.00006 0.00020 1.86723 A19 1.87049 -0.00054 -0.00100 0.00002 -0.00097 1.86952 A20 1.96583 0.00004 0.00028 -0.00033 -0.00005 1.96578 A21 1.94703 0.00019 -0.00004 0.00038 0.00034 1.94737 A22 1.89341 0.00026 0.00082 -0.00043 0.00039 1.89380 A23 1.89982 0.00013 0.00019 -0.00004 0.00015 1.89997 A24 1.88577 -0.00007 -0.00023 0.00037 0.00014 1.88591 A25 2.00361 -0.00068 -0.00067 -0.00045 -0.00113 2.00249 A26 1.93344 -0.00027 -0.00003 -0.00034 -0.00035 1.93309 A27 2.15508 0.00019 0.00059 -0.00028 0.00032 2.15540 A28 2.19431 0.00012 -0.00033 0.00070 0.00038 2.19469 A29 1.91521 0.00051 0.00075 -0.00001 0.00074 1.91594 A30 1.90991 -0.00011 -0.00037 0.00009 -0.00028 1.90963 A31 1.91387 -0.00033 -0.00034 -0.00005 -0.00039 1.91348 A32 1.92302 -0.00014 -0.00005 -0.00006 -0.00011 1.92291 A33 1.88109 -0.00007 -0.00011 0.00002 -0.00009 1.88100 A34 1.92057 0.00016 0.00013 0.00001 0.00014 1.92071 A35 1.93239 -0.00009 -0.00046 0.00033 -0.00013 1.93226 A36 1.96254 -0.00025 -0.00055 -0.00009 -0.00064 1.96190 A37 1.92261 0.00020 0.00034 0.00011 0.00045 1.92306 A38 1.87685 0.00016 0.00031 0.00002 0.00033 1.87718 A39 1.88117 -0.00002 0.00031 -0.00024 0.00007 1.88124 A40 1.88556 0.00001 0.00010 -0.00015 -0.00005 1.88550 D1 3.09882 0.00005 0.00619 -0.00781 -0.00162 3.09721 D2 -1.01803 -0.00011 0.00572 -0.00859 -0.00288 -1.02091 D3 1.04720 -0.00002 0.00516 -0.00708 -0.00192 1.04529 D4 -1.09764 0.00006 0.00636 -0.00795 -0.00159 -1.09923 D5 1.06869 -0.00010 0.00589 -0.00873 -0.00285 1.06584 D6 3.13392 -0.00001 0.00533 -0.00722 -0.00189 3.13203 D7 0.99257 0.00011 0.00668 -0.00800 -0.00132 0.99126 D8 -3.12428 -0.00006 0.00621 -0.00878 -0.00258 -3.12686 D9 -1.05904 0.00003 0.00565 -0.00727 -0.00162 -1.06066 D10 -3.08275 -0.00001 0.01100 -0.01429 -0.00328 -3.08603 D11 -0.97117 -0.00003 0.01061 -0.01380 -0.00318 -0.97435 D12 1.06816 0.00005 0.01114 -0.01384 -0.00270 1.06546 D13 1.05327 -0.00004 0.01191 -0.01478 -0.00287 1.05040 D14 -3.11833 -0.00006 0.01152 -0.01429 -0.00276 -3.12110 D15 -1.07901 0.00002 0.01205 -0.01433 -0.00228 -1.08130 D16 -1.02839 0.00001 0.01106 -0.01359 -0.00253 -1.03092 D17 1.08320 0.00000 0.01067 -0.01310 -0.00243 1.08077 D18 3.12252 0.00007 0.01120 -0.01315 -0.00195 3.12057 D19 0.92237 0.00010 0.00436 -0.00016 0.00419 0.92657 D20 3.02229 0.00007 0.00406 0.00004 0.00409 3.02638 D21 -1.15670 0.00005 0.00405 -0.00015 0.00391 -1.15280 D22 3.06504 0.00002 0.00350 -0.00008 0.00342 3.06845 D23 -1.11823 0.00000 0.00320 0.00012 0.00332 -1.11492 D24 0.98596 -0.00002 0.00319 -0.00006 0.00313 0.98909 D25 -1.14094 0.00001 0.00509 -0.00216 0.00294 -1.13800 D26 0.95898 -0.00002 0.00479 -0.00196 0.00283 0.96181 D27 3.06317 -0.00003 0.00479 -0.00214 0.00265 3.06582 D28 3.03868 -0.00005 0.00735 -0.00902 -0.00166 3.03701 D29 -1.16349 -0.00005 0.00788 -0.00973 -0.00184 -1.16534 D30 0.96072 0.00002 0.00776 -0.00920 -0.00144 0.95928 D31 0.91686 0.00002 0.00774 -0.00926 -0.00152 0.91534 D32 2.99788 0.00002 0.00827 -0.00997 -0.00170 2.99617 D33 -1.16109 0.00009 0.00815 -0.00945 -0.00130 -1.16239 D34 -1.11139 -0.00007 0.00807 -0.01035 -0.00228 -1.11367 D35 0.96963 -0.00007 0.00860 -0.01106 -0.00246 0.96717 D36 3.09384 0.00000 0.00848 -0.01054 -0.00206 3.09179 D37 3.12379 -0.00002 -0.00477 0.00590 0.00113 3.12492 D38 0.99674 0.00009 -0.00500 0.00653 0.00154 0.99828 D39 -1.05125 -0.00004 -0.00529 0.00635 0.00106 -1.05019 D40 3.13093 0.00064 0.01202 0.00079 0.01280 -3.13946 D41 0.01649 -0.00065 -0.01104 -0.00227 -0.01330 0.00319 D42 1.02498 -0.00070 -0.01298 -0.00100 -0.01398 1.01100 D43 3.13698 -0.00063 -0.01280 -0.00103 -0.01383 3.12315 D44 -1.03805 -0.00071 -0.01309 -0.00099 -0.01407 -1.05212 D45 -2.14450 0.00062 0.01070 0.00212 0.01283 -2.13167 D46 -0.03250 0.00069 0.01088 0.00210 0.01298 -0.01952 D47 2.07565 0.00061 0.01060 0.00214 0.01274 2.08839 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.028609 0.001800 NO RMS Displacement 0.005969 0.001200 NO Predicted change in Energy=-3.842147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001248 0.017063 0.013934 2 6 0 0.013612 -0.026962 1.540562 3 6 0 1.456960 -0.010075 2.048402 4 6 0 1.561824 -0.128649 3.552611 5 8 0 2.967350 -0.242921 3.873595 6 6 0 3.240480 -0.338233 5.196466 7 6 0 4.721718 -0.449456 5.428030 8 1 0 5.228372 0.415247 4.997960 9 1 0 4.917274 -0.505773 6.495881 10 1 0 5.104572 -1.341312 4.930211 11 8 0 2.387097 -0.333366 6.058092 12 1 0 1.157905 0.741505 4.071336 13 1 0 1.041302 -1.016013 3.923297 14 1 0 2.010742 -0.839777 1.597352 15 1 0 1.945923 0.915549 1.723254 16 6 0 -0.810607 1.127080 2.111434 17 1 0 -1.813697 1.136943 1.678099 18 1 0 -0.920931 1.063233 3.195710 19 1 0 -0.334646 2.084449 1.874958 20 1 0 -0.445776 -0.971239 1.860222 21 1 0 -1.018578 -0.039259 -0.374227 22 1 0 0.444554 0.952552 -0.341125 23 1 0 0.573812 -0.810038 -0.413005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527313 0.000000 3 C 2.501778 1.530176 0.000000 4 C 3.870254 2.540796 1.512516 0.000000 5 O 4.874663 3.770179 2.380510 1.446234 0.000000 6 C 6.121887 4.886225 3.633035 2.358828 1.354131 7 C 7.198119 6.120226 4.719491 3.688501 2.353026 8 H 7.233387 6.272389 4.806698 3.978495 2.609521 9 H 8.152074 6.987871 5.656816 4.479297 3.278365 10 H 7.215184 6.255806 4.835503 3.989911 2.624998 11 O 6.507451 5.112278 4.128836 2.645830 2.262057 12 H 4.280793 2.881799 2.178663 1.090594 2.069369 13 H 4.175174 2.777011 2.167928 1.093510 2.076007 14 H 2.698046 2.156947 1.094772 2.128443 2.540201 15 H 2.740587 2.157667 1.096168 2.141128 2.647514 16 C 2.508137 1.528739 2.537509 3.046683 4.388060 17 H 2.705107 2.170865 3.485681 4.063209 5.438993 18 H 3.473987 2.191213 2.850030 2.777056 4.157439 19 H 2.801842 2.165909 2.761696 3.362874 4.507148 20 H 2.141343 1.097669 2.140012 2.757644 4.029088 21 H 1.092650 2.175312 3.463851 4.699630 5.828644 22 H 1.094407 2.164696 2.767934 4.192670 5.055445 23 H 1.092796 2.177948 2.734669 4.143256 4.942225 6 7 8 9 10 6 C 0.000000 7 C 1.503349 0.000000 8 H 2.135146 1.090582 0.000000 9 H 2.127954 1.087070 1.785728 0.000000 10 H 2.133518 1.090783 1.762219 1.784525 0.000000 11 O 1.212718 2.420932 3.123642 2.573554 3.110103 12 H 2.601705 3.994968 4.187335 4.644026 4.544444 13 H 2.629967 4.016301 4.553565 4.679925 4.198793 14 H 3.836329 4.709123 4.846892 5.705706 4.575071 15 H 3.912933 4.826348 4.663525 5.798883 5.035380 16 C 5.298667 6.640173 6.731122 7.395824 7.001985 17 H 6.332437 7.700019 7.818763 8.438929 8.036195 18 H 4.825399 6.253877 6.440646 6.887493 6.715432 19 H 5.448241 6.679208 6.594433 7.459547 7.117268 20 H 5.011956 6.301152 6.630513 7.104105 6.353594 21 H 7.018659 8.172236 8.251748 9.091224 8.205204 22 H 6.336265 7.317303 7.188842 8.299193 7.400309 23 H 6.228955 7.173063 7.241878 8.166453 7.025667 11 12 13 14 15 11 O 0.000000 12 H 2.571664 0.000000 13 H 2.614292 1.767592 0.000000 14 H 4.505141 3.057512 2.526043 0.000000 15 H 4.532686 2.482892 3.064222 1.761028 0.000000 16 C 5.285293 2.804447 3.362329 3.477472 2.791753 17 H 6.244423 3.835932 4.222221 4.305842 3.766404 18 H 4.592034 2.278550 2.950086 3.843293 3.226266 19 H 5.545478 2.975783 3.962548 3.758857 2.567165 20 H 5.104328 3.224021 2.543558 2.474038 3.049418 21 H 7.284219 5.010958 4.864757 3.701990 3.754910 22 H 6.810069 4.474732 4.734623 3.069704 2.552870 23 H 6.737233 4.780980 4.366290 2.471272 3.069844 16 17 18 19 20 16 C 0.000000 17 H 1.092734 0.000000 18 H 1.091743 1.762273 0.000000 19 H 1.094995 1.767516 1.769463 0.000000 20 H 2.144563 2.519684 2.479592 3.057743 0.000000 21 H 2.753562 2.495538 3.737576 3.168080 2.487860 22 H 2.760604 3.034957 3.792889 2.607560 3.056074 23 H 3.470134 3.723393 4.332000 3.799753 2.496619 21 22 23 21 H 0.000000 22 H 1.767919 0.000000 23 H 1.769551 1.768785 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.520855 -0.958673 -0.139839 2 6 0 2.373570 0.032249 -0.325566 3 6 0 1.048934 -0.629425 0.060392 4 6 0 -0.151903 0.261559 -0.167299 5 8 0 -1.329330 -0.534275 0.100851 6 6 0 -2.503304 0.126089 -0.038348 7 6 0 -3.663763 -0.780770 0.263314 8 1 0 -3.569436 -1.176578 1.275148 9 1 0 -4.592442 -0.224638 0.163350 10 1 0 -3.657712 -1.625622 -0.426611 11 8 0 -2.581036 1.291511 -0.364591 12 1 0 -0.162337 1.128849 0.493832 13 1 0 -0.195846 0.621323 -1.198999 14 1 0 0.915579 -1.544711 -0.525263 15 1 0 1.084619 -0.926401 1.114962 16 6 0 2.636509 1.305380 0.478824 17 1 0 3.619506 1.717969 0.238919 18 1 0 1.895943 2.082850 0.281326 19 1 0 2.618880 1.085067 1.551282 20 1 0 2.320165 0.299832 -1.388781 21 1 0 4.473027 -0.522985 -0.451975 22 1 0 3.610028 -1.240995 0.913760 23 1 0 3.357565 -1.870306 -0.719895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2970747 0.6119768 0.5580270 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4057037785 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.29D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000045 -0.000141 Ang= 0.02 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) = -423.102357685 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11211818D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1742572165 words. Actual scratch disk usage= 1730943109 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934654998D-01 E2= -0.1867260514D+00 alpha-beta T2 = 0.3461368531D+00 E2= -0.1143278230D+01 beta-beta T2 = 0.5934654998D-01 E2= -0.1867260514D+00 ANorm= 0.1210301596D+01 E2 = -0.1516730333D+01 EUMP2 = -0.42461908801809D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=3.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.70D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.12D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.56D-05 Max=6.66D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.47D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.43D-07 Max=3.15D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-08 Max=1.12D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.47D-08 Max=3.07D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.77D-09 Max=9.48D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.02D-09 Max=2.72D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.86D-10 Max=7.41D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.36D-10 Max=2.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.52D-11 Max=1.12D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.44D-11 Max=3.31D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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 0.000088000 0.000098755 0.000197510 2 6 -0.000172387 -0.000136115 0.000012251 3 6 0.000176513 0.000111151 -0.000005516 4 6 0.000147149 -0.000139284 0.000126604 5 8 0.000058773 -0.000014133 -0.000068237 6 6 -0.000565713 0.000161326 0.000038296 7 6 -0.000072273 -0.000060559 -0.000089487 8 1 0.000070903 0.000058183 -0.000039009 9 1 -0.000007148 -0.000004203 0.000083436 10 1 0.000091103 -0.000055408 -0.000043227 11 8 0.000220193 -0.000047601 -0.000164574 12 1 -0.000047380 0.000101379 0.000050882 13 1 -0.000076616 -0.000025334 0.000054709 14 1 0.000024397 -0.000022679 -0.000042696 15 1 0.000061416 0.000061917 0.000018551 16 6 0.000120732 0.000006379 -0.000166377 17 1 -0.000062371 -0.000027152 -0.000065372 18 1 0.000063277 -0.000072085 0.000093094 19 1 -0.000014048 0.000078787 0.000015587 20 1 -0.000078964 -0.000033953 0.000011643 21 1 -0.000096496 -0.000007663 0.000036379 22 1 0.000021094 0.000040924 -0.000065121 23 1 0.000049847 -0.000072630 0.000010672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565713 RMS 0.000109674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289570 RMS 0.000080544 Search for a local minimum. Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.79D-05 DEPred=-3.84D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 3.5133D-01 1.2289D-01 Trust test= 9.86D-01 RLast= 4.10D-02 DXMaxT set to 2.09D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00175 0.00272 0.00311 0.00379 0.00611 Eigenvalues --- 0.01023 0.02315 0.03525 0.03608 0.04738 Eigenvalues --- 0.04839 0.04877 0.04914 0.05331 0.05370 Eigenvalues --- 0.05431 0.05555 0.05565 0.05604 0.07428 Eigenvalues --- 0.07467 0.08408 0.11251 0.12266 0.13568 Eigenvalues --- 0.15959 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16051 0.16300 0.16674 0.16791 Eigenvalues --- 0.17096 0.21912 0.23567 0.24863 0.25019 Eigenvalues --- 0.26395 0.28777 0.29522 0.29831 0.31137 Eigenvalues --- 0.32370 0.33593 0.33808 0.33908 0.33925 Eigenvalues --- 0.34008 0.34097 0.34100 0.34111 0.34131 Eigenvalues --- 0.34224 0.34277 0.34362 0.34749 0.35399 Eigenvalues --- 0.40907 0.55006 0.99560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.24926044D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86233 0.02972 0.05048 0.05747 Iteration 1 RMS(Cart)= 0.00426978 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88620 -0.00018 -0.00028 -0.00015 -0.00043 2.88577 R2 2.06481 0.00008 0.00002 0.00019 0.00021 2.06502 R3 2.06813 0.00006 -0.00002 0.00021 0.00019 2.06832 R4 2.06509 0.00008 -0.00001 0.00023 0.00022 2.06531 R5 2.89161 0.00005 -0.00024 0.00054 0.00029 2.89191 R6 2.88890 -0.00011 -0.00028 0.00005 -0.00023 2.88867 R7 2.07429 0.00007 0.00000 0.00019 0.00019 2.07449 R8 2.85824 -0.00006 -0.00019 0.00011 -0.00008 2.85816 R9 2.06882 0.00005 0.00001 0.00013 0.00014 2.06896 R10 2.07146 0.00007 -0.00001 0.00023 0.00021 2.07167 R11 2.73299 -0.00026 -0.00037 -0.00012 -0.00050 2.73249 R12 2.06092 0.00012 0.00006 0.00026 0.00032 2.06124 R13 2.06644 0.00008 0.00002 0.00019 0.00021 2.06664 R14 2.55894 -0.00027 -0.00034 -0.00001 -0.00034 2.55860 R15 2.84092 0.00007 0.00001 0.00024 0.00024 2.84116 R16 2.29171 -0.00027 -0.00008 -0.00015 -0.00023 2.29148 R17 2.06090 0.00009 0.00000 0.00027 0.00028 2.06118 R18 2.05426 0.00008 0.00001 0.00021 0.00022 2.05449 R19 2.06128 0.00010 0.00000 0.00026 0.00026 2.06155 R20 2.06497 0.00008 0.00000 0.00024 0.00024 2.06520 R21 2.06310 0.00009 0.00000 0.00025 0.00025 2.06335 R22 2.06924 0.00006 -0.00005 0.00023 0.00019 2.06943 A1 1.94031 -0.00010 -0.00020 -0.00038 -0.00059 1.93972 A2 1.92372 0.00010 0.00019 0.00045 0.00064 1.92436 A3 1.94384 -0.00006 -0.00015 -0.00019 -0.00033 1.94351 A4 1.88270 0.00001 0.00004 0.00007 0.00011 1.88282 A5 1.88727 0.00006 0.00006 0.00005 0.00011 1.88738 A6 1.88387 -0.00001 0.00007 0.00001 0.00008 1.88394 A7 1.91671 -0.00002 -0.00013 -0.00005 -0.00018 1.91653 A8 1.92531 0.00001 -0.00007 -0.00007 -0.00014 1.92517 A9 1.88861 0.00000 0.00000 -0.00002 -0.00002 1.88859 A10 1.95659 0.00000 -0.00010 0.00004 -0.00006 1.95652 A11 1.88347 0.00003 0.00032 0.00015 0.00047 1.88394 A12 1.89127 -0.00001 0.00001 -0.00005 -0.00004 1.89123 A13 1.97642 -0.00014 -0.00012 -0.00044 -0.00056 1.97586 A14 1.90926 0.00001 0.00000 -0.00026 -0.00026 1.90900 A15 1.90883 0.00010 0.00022 0.00050 0.00072 1.90955 A16 1.89152 0.00006 0.00005 -0.00009 -0.00004 1.89148 A17 1.90738 0.00002 -0.00020 0.00037 0.00017 1.90756 A18 1.86723 -0.00003 0.00006 -0.00008 -0.00002 1.86722 A19 1.86952 -0.00024 -0.00036 -0.00052 -0.00088 1.86864 A20 1.96578 0.00004 0.00008 -0.00001 0.00007 1.96586 A21 1.94737 0.00007 0.00000 0.00036 0.00036 1.94773 A22 1.89380 0.00009 0.00024 0.00000 0.00024 1.89404 A23 1.89997 0.00008 0.00011 0.00020 0.00031 1.90027 A24 1.88591 -0.00004 -0.00006 -0.00002 -0.00008 1.88583 A25 2.00249 -0.00029 -0.00026 -0.00066 -0.00092 2.00157 A26 1.93309 -0.00014 -0.00007 -0.00042 -0.00048 1.93261 A27 2.15540 0.00012 0.00016 0.00023 0.00039 2.15579 A28 2.19469 0.00002 -0.00010 0.00019 0.00009 2.19478 A29 1.91594 0.00003 0.00006 0.00018 0.00025 1.91619 A30 1.90963 -0.00005 -0.00013 -0.00013 -0.00026 1.90937 A31 1.91348 0.00009 0.00009 0.00035 0.00043 1.91392 A32 1.92291 0.00000 0.00002 -0.00011 -0.00009 1.92282 A33 1.88100 -0.00005 -0.00004 -0.00025 -0.00029 1.88071 A34 1.92071 -0.00001 0.00001 -0.00004 -0.00004 1.92068 A35 1.93226 -0.00005 -0.00014 -0.00009 -0.00022 1.93204 A36 1.96190 -0.00015 -0.00020 -0.00065 -0.00085 1.96105 A37 1.92306 0.00011 0.00013 0.00058 0.00071 1.92377 A38 1.87718 0.00009 0.00012 0.00018 0.00029 1.87747 A39 1.88124 -0.00001 0.00009 -0.00003 0.00007 1.88130 A40 1.88550 0.00001 0.00001 0.00001 0.00003 1.88553 D1 3.09721 0.00000 0.00164 -0.00191 -0.00028 3.09693 D2 -1.02091 -0.00002 0.00137 -0.00194 -0.00058 -1.02149 D3 1.04529 -0.00003 0.00133 -0.00206 -0.00072 1.04456 D4 -1.09923 0.00001 0.00168 -0.00177 -0.00010 -1.09933 D5 1.06584 -0.00001 0.00141 -0.00180 -0.00040 1.06544 D6 3.13203 -0.00001 0.00137 -0.00192 -0.00054 3.13149 D7 0.99126 0.00003 0.00180 -0.00159 0.00021 0.99147 D8 -3.12686 0.00001 0.00152 -0.00162 -0.00009 -3.12695 D9 -1.06066 0.00001 0.00149 -0.00173 -0.00024 -1.06090 D10 -3.08603 0.00001 0.00254 0.00265 0.00519 -3.08084 D11 -0.97435 -0.00001 0.00252 0.00206 0.00458 -0.96977 D12 1.06546 0.00002 0.00271 0.00211 0.00482 1.07028 D13 1.05040 0.00002 0.00279 0.00275 0.00555 1.05595 D14 -3.12110 0.00000 0.00277 0.00216 0.00494 -3.11616 D15 -1.08130 0.00003 0.00297 0.00221 0.00518 -1.07612 D16 -1.03092 0.00002 0.00265 0.00269 0.00534 -1.02558 D17 1.08077 0.00000 0.00262 0.00210 0.00472 1.08550 D18 3.12057 0.00002 0.00282 0.00215 0.00497 3.12554 D19 0.92657 0.00003 0.00199 -0.00131 0.00068 0.92725 D20 3.02638 0.00000 0.00191 -0.00159 0.00032 3.02670 D21 -1.15280 0.00000 0.00188 -0.00160 0.00028 -1.15251 D22 3.06845 0.00000 0.00170 -0.00140 0.00030 3.06875 D23 -1.11492 -0.00002 0.00162 -0.00167 -0.00006 -1.11497 D24 0.98909 -0.00003 0.00159 -0.00168 -0.00010 0.98899 D25 -1.13800 0.00003 0.00203 -0.00122 0.00081 -1.13719 D26 0.96181 0.00001 0.00195 -0.00149 0.00045 0.96227 D27 3.06582 0.00000 0.00192 -0.00150 0.00041 3.06624 D28 3.03701 -0.00004 0.00239 -0.00605 -0.00366 3.03335 D29 -1.16534 -0.00005 0.00250 -0.00640 -0.00390 -1.16924 D30 0.95928 -0.00003 0.00248 -0.00617 -0.00369 0.95559 D31 0.91534 0.00001 0.00244 -0.00537 -0.00294 0.91240 D32 2.99617 -0.00001 0.00255 -0.00572 -0.00317 2.99300 D33 -1.16239 0.00001 0.00253 -0.00549 -0.00296 -1.16535 D34 -1.11367 0.00000 0.00244 -0.00544 -0.00299 -1.11666 D35 0.96717 -0.00002 0.00255 -0.00578 -0.00323 0.96394 D36 3.09179 0.00001 0.00254 -0.00555 -0.00302 3.08877 D37 3.12492 0.00001 -0.00132 0.00278 0.00145 3.12637 D38 0.99828 0.00004 -0.00135 0.00309 0.00174 1.00002 D39 -1.05019 0.00000 -0.00147 0.00301 0.00154 -1.04865 D40 -3.13946 -0.00004 -0.00022 -0.00062 -0.00083 -3.14029 D41 0.00319 0.00001 0.00042 -0.00048 -0.00007 0.00312 D42 1.01100 0.00004 0.00024 0.00064 0.00088 1.01188 D43 3.12315 0.00002 0.00022 0.00054 0.00076 3.12391 D44 -1.05212 0.00003 0.00020 0.00062 0.00082 -1.05130 D45 -2.13167 -0.00002 -0.00041 0.00050 0.00009 -2.13158 D46 -0.01952 -0.00003 -0.00043 0.00041 -0.00003 -0.01955 D47 2.08839 -0.00002 -0.00046 0.00049 0.00003 2.08842 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.014822 0.001800 NO RMS Displacement 0.004272 0.001200 NO Predicted change in Energy=-1.638037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001972 0.013577 0.015292 2 6 0 0.014130 -0.025942 1.541818 3 6 0 1.457581 -0.004675 2.049668 4 6 0 1.562128 -0.125844 3.553651 5 8 0 2.967623 -0.240526 3.873436 6 6 0 3.240275 -0.339871 5.195923 7 6 0 4.721636 -0.452415 5.426906 8 1 0 5.228790 0.413818 5.000148 9 1 0 4.917049 -0.512779 6.494682 10 1 0 5.104654 -1.342495 4.925739 11 8 0 2.387004 -0.337993 6.057504 12 1 0 1.158240 0.743601 4.073939 13 1 0 1.041586 -1.013847 3.923096 14 1 0 2.014058 -0.831933 1.597273 15 1 0 1.943908 0.923099 1.726319 16 6 0 -0.812127 1.128347 2.108904 17 1 0 -1.815398 1.134584 1.675607 18 1 0 -0.921873 1.067015 3.193518 19 1 0 -0.338405 2.086270 1.869735 20 1 0 -0.443900 -0.970079 1.864176 21 1 0 -1.017976 -0.046237 -0.372341 22 1 0 0.443323 0.948832 -0.343120 23 1 0 0.576231 -0.813956 -0.408825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527085 0.000000 3 C 2.501562 1.530332 0.000000 4 C 3.869562 2.540424 1.512474 0.000000 5 O 4.872876 3.769033 2.379492 1.445971 0.000000 6 C 6.119678 4.884572 3.631704 2.357762 1.353950 7 C 7.195688 6.118529 4.718078 3.687576 2.352600 8 H 7.233851 6.272649 4.806505 3.978442 2.609698 9 H 8.149694 6.986164 5.655460 4.478267 3.278004 10 H 7.210324 6.252813 4.833497 3.989029 2.624610 11 O 6.505405 5.110707 4.127671 2.644750 2.262028 12 H 4.282815 2.883197 2.178805 1.090761 2.069438 13 H 4.172209 2.775267 2.168227 1.093619 2.076081 14 H 2.695559 2.156944 1.094845 2.128431 2.537709 15 H 2.743348 2.158417 1.096282 2.141303 2.648042 16 C 2.507724 1.528617 2.537483 3.049160 4.390204 17 H 2.704836 2.170689 3.485717 4.064900 5.440466 18 H 3.473376 2.190609 2.849335 2.779005 4.159343 19 H 2.801940 2.166390 2.762244 3.367647 4.512052 20 H 2.141204 1.097771 2.140570 2.755214 4.025899 21 H 1.092764 2.174778 3.463559 4.698584 5.826609 22 H 1.094509 2.165036 2.768272 4.194219 5.056283 23 H 1.092914 2.177598 2.734210 4.140859 4.938151 6 7 8 9 10 6 C 0.000000 7 C 1.503479 0.000000 8 H 2.135549 1.090728 0.000000 9 H 2.127967 1.087187 1.785888 0.000000 10 H 2.134049 1.090923 1.762266 1.784714 0.000000 11 O 1.212599 2.421002 3.123935 2.573481 3.110553 12 H 2.601466 3.994841 4.187600 4.644042 4.544397 13 H 2.628415 4.014899 4.553125 4.677963 4.197836 14 H 3.833538 4.705433 4.844168 5.702090 4.570683 15 H 3.913287 4.827230 4.665595 5.799879 5.035823 16 C 5.301633 6.643077 6.735171 7.399445 7.003422 17 H 6.334546 7.702183 7.822574 8.441749 8.036567 18 H 4.828295 6.256667 6.443698 6.891041 6.717541 19 H 5.454964 6.685985 6.602291 7.467595 7.121971 20 H 5.007079 6.296330 6.627888 7.098625 6.348095 21 H 7.016016 8.169418 8.252114 9.088354 8.199789 22 H 6.337562 7.318514 7.192875 8.300967 7.398585 23 H 6.223752 7.167346 7.239525 8.160381 7.017374 11 12 13 14 15 11 O 0.000000 12 H 2.571815 0.000000 13 H 2.612015 1.767763 0.000000 14 H 4.502968 3.057549 2.527498 0.000000 15 H 4.532752 2.482098 3.064600 1.761168 0.000000 16 C 5.289237 2.809224 3.364006 3.477324 2.790022 17 H 6.247374 3.840233 4.222478 4.305585 3.765592 18 H 4.596208 2.281800 2.952531 3.843656 3.222745 19 H 5.553585 2.983491 3.966282 3.758221 2.565636 20 H 5.098778 3.222826 2.539239 2.476263 3.050369 21 H 7.281615 5.012900 4.860951 3.699990 3.757225 22 H 6.811886 4.479244 4.733986 3.066505 2.556363 23 H 6.731928 4.781202 4.361428 2.468218 3.073555 16 17 18 19 20 16 C 0.000000 17 H 1.092858 0.000000 18 H 1.091876 1.762670 0.000000 19 H 1.095094 1.767739 1.769666 0.000000 20 H 2.144499 2.519162 2.478984 3.058174 0.000000 21 H 2.752925 2.494856 3.736832 3.168012 2.486978 22 H 2.760579 3.035059 3.792827 2.607985 3.056393 23 H 3.469732 3.723111 4.331195 3.799961 2.496313 21 22 23 21 H 0.000000 22 H 1.768166 0.000000 23 H 1.769809 1.769012 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.518542 -0.960422 -0.144808 2 6 0 2.372328 0.032328 -0.325443 3 6 0 1.048074 -0.627863 0.064959 4 6 0 -0.152473 0.263002 -0.164441 5 8 0 -1.329229 -0.533399 0.103558 6 6 0 -2.502922 0.126407 -0.038856 7 6 0 -3.663412 -0.780989 0.261720 8 1 0 -3.571432 -1.174972 1.274639 9 1 0 -4.592284 -0.225554 0.158457 10 1 0 -3.655339 -1.627400 -0.426493 11 8 0 -2.580771 1.291050 -0.367401 12 1 0 -0.163602 1.130841 0.496233 13 1 0 -0.195833 0.622217 -1.196472 14 1 0 0.913689 -1.544944 -0.517781 15 1 0 1.084730 -0.921661 1.120503 16 6 0 2.640229 1.304007 0.479373 17 1 0 3.622919 1.715474 0.235746 18 1 0 1.899556 2.082353 0.285011 19 1 0 2.626479 1.083185 1.551883 20 1 0 2.315727 0.301250 -1.388260 21 1 0 4.470003 -0.525493 -0.460548 22 1 0 3.611768 -1.244137 0.908171 23 1 0 3.351428 -1.871184 -0.725364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2967791 0.6120371 0.5581387 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4313066252 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000082 0.000146 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) = -423.102357834 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11212689D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1742106519 words. Actual scratch disk usage= 1730323351 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934526086D-01 E2= -0.1867257831D+00 alpha-beta T2 = 0.3461391376D+00 E2= -0.1143280194D+01 beta-beta T2 = 0.5934526086D-01 E2= -0.1867257831D+00 ANorm= 0.1210301475D+01 E2 = -0.1516731760D+01 EUMP2 = -0.42461908959356D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=3.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.64D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.15D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.56D-05 Max=6.71D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.47D-06 Max=4.30D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.43D-07 Max=3.18D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.46D-08 Max=1.12D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.48D-08 Max=3.07D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.78D-09 Max=9.53D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.02D-09 Max=2.72D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.84D-10 Max=7.42D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.35D-10 Max=2.42D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.50D-11 Max=1.12D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.44D-11 Max=3.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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 0.000017960 0.000019044 0.000025625 2 6 0.000011305 0.000004464 -0.000055961 3 6 -0.000028983 0.000002256 -0.000025687 4 6 0.000060004 -0.000044437 -0.000011915 5 8 -0.000029850 0.000016441 0.000069669 6 6 -0.000112787 0.000021097 0.000010078 7 6 0.000005885 -0.000025605 0.000007831 8 1 0.000002563 0.000001386 0.000002537 9 1 0.000009990 -0.000000109 0.000010119 10 1 0.000008806 0.000007910 -0.000000852 11 8 0.000097710 -0.000005119 -0.000072943 12 1 -0.000026096 0.000022854 0.000009611 13 1 -0.000019772 0.000022449 -0.000000902 14 1 0.000004413 -0.000002050 0.000012208 15 1 -0.000019560 -0.000012454 0.000007850 16 6 0.000029868 0.000001220 -0.000011068 17 1 -0.000003337 -0.000007327 0.000002433 18 1 0.000025043 -0.000007055 0.000025627 19 1 -0.000014839 -0.000019090 0.000005967 20 1 0.000004568 0.000016098 0.000000958 21 1 -0.000014565 0.000007707 -0.000002140 22 1 -0.000003824 -0.000014901 -0.000010231 23 1 -0.000004503 -0.000004779 0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112787 RMS 0.000027995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120593 RMS 0.000021477 Search for a local minimum. Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.58D-06 DEPred=-1.64D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 3.5133D-01 5.5964D-02 Trust test= 9.62D-01 RLast= 1.87D-02 DXMaxT set to 2.09D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00174 0.00295 0.00305 0.00389 0.00610 Eigenvalues --- 0.00998 0.02310 0.03579 0.03649 0.04767 Eigenvalues --- 0.04814 0.04875 0.04984 0.05346 0.05370 Eigenvalues --- 0.05407 0.05536 0.05555 0.05655 0.07424 Eigenvalues --- 0.07465 0.08403 0.11254 0.12279 0.13570 Eigenvalues --- 0.15522 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16072 0.16146 0.16655 0.16943 Eigenvalues --- 0.17258 0.22121 0.23236 0.24854 0.25009 Eigenvalues --- 0.27494 0.28792 0.29513 0.30026 0.31004 Eigenvalues --- 0.32914 0.33603 0.33814 0.33853 0.33926 Eigenvalues --- 0.33940 0.34075 0.34101 0.34113 0.34182 Eigenvalues --- 0.34262 0.34276 0.34537 0.34767 0.35505 Eigenvalues --- 0.40744 0.54329 0.98383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.08717392D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90974 0.14926 -0.01527 -0.06992 0.02620 Iteration 1 RMS(Cart)= 0.00138349 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88577 -0.00001 0.00005 -0.00016 -0.00011 2.88566 R2 2.06502 0.00001 -0.00002 0.00009 0.00007 2.06509 R3 2.06832 -0.00001 0.00002 -0.00003 -0.00001 2.06831 R4 2.06531 0.00000 0.00000 0.00003 0.00003 2.06534 R5 2.89191 -0.00004 -0.00014 0.00013 0.00000 2.89190 R6 2.88867 -0.00004 0.00001 -0.00014 -0.00013 2.88854 R7 2.07449 -0.00002 0.00001 -0.00004 -0.00003 2.07446 R8 2.85816 0.00002 -0.00005 0.00013 0.00009 2.85825 R9 2.06896 0.00000 0.00001 0.00000 0.00001 2.06896 R10 2.07167 -0.00002 0.00000 -0.00004 -0.00003 2.07164 R11 2.73249 -0.00001 0.00000 -0.00004 -0.00004 2.73244 R12 2.06124 0.00003 0.00002 0.00008 0.00010 2.06134 R13 2.06664 -0.00001 0.00000 0.00000 0.00000 2.06664 R14 2.55860 -0.00004 0.00002 -0.00010 -0.00007 2.55852 R15 2.84116 0.00003 -0.00003 0.00015 0.00012 2.84128 R16 2.29148 -0.00012 0.00002 -0.00016 -0.00014 2.29134 R17 2.06118 0.00000 0.00000 0.00004 0.00004 2.06121 R18 2.05449 0.00001 -0.00001 0.00007 0.00006 2.05455 R19 2.06155 0.00000 0.00000 0.00002 0.00002 2.06156 R20 2.06520 0.00000 -0.00001 0.00004 0.00004 2.06524 R21 2.06335 0.00002 0.00002 0.00006 0.00008 2.06343 R22 2.06943 -0.00002 0.00001 -0.00005 -0.00004 2.06938 A1 1.93972 -0.00001 -0.00003 -0.00007 -0.00010 1.93962 A2 1.92436 0.00002 0.00001 0.00018 0.00019 1.92455 A3 1.94351 0.00000 0.00004 -0.00011 -0.00007 1.94343 A4 1.88282 -0.00001 -0.00001 -0.00002 -0.00003 1.88279 A5 1.88738 0.00000 0.00000 0.00001 0.00000 1.88739 A6 1.88394 -0.00001 -0.00001 0.00002 0.00001 1.88395 A7 1.91653 0.00004 -0.00001 0.00034 0.00033 1.91686 A8 1.92517 0.00003 0.00010 0.00006 0.00017 1.92533 A9 1.88859 -0.00001 0.00013 -0.00010 0.00003 1.88863 A10 1.95652 -0.00006 -0.00019 -0.00008 -0.00027 1.95626 A11 1.88394 0.00001 -0.00007 0.00003 -0.00004 1.88390 A12 1.89123 0.00000 0.00004 -0.00027 -0.00023 1.89100 A13 1.97586 -0.00005 -0.00020 -0.00002 -0.00022 1.97564 A14 1.90900 0.00003 0.00008 0.00007 0.00016 1.90915 A15 1.90955 0.00001 -0.00006 0.00006 0.00000 1.90954 A16 1.89148 0.00001 0.00014 -0.00009 0.00005 1.89153 A17 1.90756 0.00001 0.00001 -0.00006 -0.00005 1.90751 A18 1.86722 0.00000 0.00003 0.00006 0.00009 1.86731 A19 1.86864 0.00002 -0.00006 0.00017 0.00010 1.86874 A20 1.96586 -0.00001 -0.00001 -0.00010 -0.00011 1.96574 A21 1.94773 -0.00001 0.00001 -0.00004 -0.00002 1.94771 A22 1.89404 0.00000 0.00002 0.00001 0.00003 1.89407 A23 1.90027 0.00001 0.00001 0.00018 0.00020 1.90047 A24 1.88583 0.00000 0.00003 -0.00020 -0.00017 1.88566 A25 2.00157 0.00006 -0.00008 0.00020 0.00013 2.00170 A26 1.93261 0.00001 -0.00002 0.00002 -0.00001 1.93260 A27 2.15579 0.00002 0.00000 0.00009 0.00009 2.15588 A28 2.19478 -0.00003 0.00004 -0.00012 -0.00008 2.19470 A29 1.91619 0.00000 -0.00001 0.00002 0.00001 1.91620 A30 1.90937 0.00001 -0.00002 0.00007 0.00005 1.90942 A31 1.91392 0.00001 0.00000 0.00011 0.00011 1.91402 A32 1.92282 -0.00001 0.00001 -0.00008 -0.00007 1.92274 A33 1.88071 -0.00001 0.00001 -0.00010 -0.00009 1.88062 A34 1.92068 -0.00001 0.00001 -0.00002 -0.00001 1.92067 A35 1.93204 0.00000 0.00001 0.00002 0.00002 1.93206 A36 1.96105 -0.00003 -0.00001 -0.00027 -0.00029 1.96077 A37 1.92377 0.00001 0.00000 0.00013 0.00013 1.92390 A38 1.87747 0.00002 0.00002 0.00009 0.00011 1.87758 A39 1.88130 0.00000 0.00000 0.00005 0.00006 1.88136 A40 1.88553 0.00000 -0.00002 -0.00001 -0.00003 1.88550 D1 3.09693 0.00002 -0.00027 0.00136 0.00110 3.09802 D2 -1.02149 -0.00001 -0.00045 0.00155 0.00110 -1.02039 D3 1.04456 0.00000 -0.00026 0.00120 0.00093 1.04550 D4 -1.09933 0.00002 -0.00029 0.00141 0.00112 -1.09820 D5 1.06544 -0.00001 -0.00047 0.00159 0.00113 1.06657 D6 3.13149 0.00000 -0.00028 0.00124 0.00096 3.13245 D7 0.99147 0.00002 -0.00027 0.00148 0.00121 0.99267 D8 -3.12695 -0.00001 -0.00045 0.00166 0.00121 -3.12574 D9 -1.06090 0.00000 -0.00026 0.00131 0.00105 -1.05985 D10 -3.08084 -0.00001 -0.00120 -0.00047 -0.00167 -3.08252 D11 -0.96977 -0.00001 -0.00109 -0.00055 -0.00165 -0.97142 D12 1.07028 0.00001 -0.00104 -0.00041 -0.00145 1.06882 D13 1.05595 -0.00003 -0.00119 -0.00074 -0.00194 1.05401 D14 -3.11616 -0.00003 -0.00108 -0.00083 -0.00191 -3.11808 D15 -1.07612 -0.00001 -0.00103 -0.00069 -0.00172 -1.07783 D16 -1.02558 0.00000 -0.00109 -0.00038 -0.00147 -1.02705 D17 1.08550 0.00000 -0.00098 -0.00047 -0.00144 1.08405 D18 3.12554 0.00002 -0.00092 -0.00033 -0.00125 3.12429 D19 0.92725 0.00000 0.00074 0.00067 0.00142 0.92866 D20 3.02670 0.00000 0.00077 0.00061 0.00138 3.02808 D21 -1.15251 -0.00001 0.00073 0.00051 0.00125 -1.15127 D22 3.06875 0.00003 0.00067 0.00111 0.00177 3.07053 D23 -1.11497 0.00003 0.00069 0.00105 0.00174 -1.11324 D24 0.98899 0.00002 0.00066 0.00094 0.00160 0.99060 D25 -1.13719 0.00000 0.00050 0.00092 0.00142 -1.13577 D26 0.96227 0.00000 0.00052 0.00086 0.00138 0.96365 D27 3.06624 -0.00001 0.00049 0.00076 0.00125 3.06748 D28 3.03335 0.00001 0.00021 -0.00093 -0.00072 3.03263 D29 -1.16924 0.00002 0.00019 -0.00088 -0.00069 -1.16993 D30 0.95559 0.00000 0.00022 -0.00124 -0.00101 0.95458 D31 0.91240 0.00000 0.00013 -0.00094 -0.00081 0.91159 D32 2.99300 0.00001 0.00011 -0.00088 -0.00077 2.99223 D33 -1.16535 -0.00001 0.00015 -0.00124 -0.00110 -1.16645 D34 -1.11666 0.00000 0.00000 -0.00092 -0.00091 -1.11758 D35 0.96394 0.00000 -0.00002 -0.00086 -0.00088 0.96306 D36 3.08877 -0.00002 0.00002 -0.00122 -0.00120 3.08756 D37 3.12637 0.00001 0.00005 0.00102 0.00107 3.12744 D38 1.00002 0.00001 0.00009 0.00104 0.00113 1.00115 D39 -1.04865 0.00001 0.00004 0.00117 0.00121 -1.04744 D40 -3.14029 -0.00001 -0.00008 -0.00020 -0.00028 -3.14057 D41 0.00312 0.00000 0.00006 -0.00026 -0.00020 0.00292 D42 1.01188 0.00001 0.00008 0.00042 0.00049 1.01237 D43 3.12391 0.00000 0.00007 0.00037 0.00044 3.12435 D44 -1.05130 0.00001 0.00006 0.00047 0.00053 -1.05077 D45 -2.13158 0.00000 -0.00008 0.00048 0.00041 -2.13117 D46 -0.01955 -0.00001 -0.00008 0.00044 0.00036 -0.01919 D47 2.08842 0.00000 -0.00009 0.00053 0.00045 2.08887 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004668 0.001800 NO RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-2.402124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001801 0.013999 0.014902 2 6 0 0.014575 -0.026355 1.541343 3 6 0 1.458045 -0.004667 2.049117 4 6 0 1.562310 -0.124334 3.553285 5 8 0 2.967617 -0.239812 3.873506 6 6 0 3.239959 -0.339290 5.196007 7 6 0 4.721251 -0.453067 5.427243 8 1 0 5.229171 0.412966 5.000943 9 1 0 4.916473 -0.513979 6.495055 10 1 0 5.103805 -1.343194 4.925783 11 8 0 2.386669 -0.336727 6.057464 12 1 0 1.158977 0.746065 4.072523 13 1 0 1.040756 -1.011377 3.923607 14 1 0 2.014598 -0.832362 1.597606 15 1 0 1.944342 0.922833 1.724998 16 6 0 -0.811949 1.127078 2.109599 17 1 0 -1.815923 1.132269 1.677869 18 1 0 -0.919809 1.065436 3.194427 19 1 0 -0.339611 2.085511 1.869841 20 1 0 -0.442998 -0.970803 1.863395 21 1 0 -1.018418 -0.045001 -0.372246 22 1 0 0.443549 0.949107 -0.343382 23 1 0 0.575318 -0.813749 -0.409839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527028 0.000000 3 C 2.501804 1.530330 0.000000 4 C 3.869687 2.540275 1.512519 0.000000 5 O 4.873326 3.768952 2.379600 1.445947 0.000000 6 C 6.119994 4.884424 3.631819 2.357805 1.353911 7 C 7.196165 6.118423 4.718190 3.687640 2.352618 8 H 7.234997 6.273264 4.807191 3.978727 2.609955 9 H 8.150162 6.986104 5.655660 4.478419 3.278068 10 H 7.210352 6.252101 4.833056 3.988929 2.624507 11 O 6.505625 5.110627 4.127887 2.644918 2.261983 12 H 4.282436 2.883255 2.178810 1.090816 2.069478 13 H 4.172385 2.774617 2.168250 1.093619 2.076201 14 H 2.696782 2.157059 1.094847 2.128508 2.537534 15 H 2.742969 2.158400 1.096264 2.141294 2.648569 16 C 2.507766 1.528550 2.537199 3.047518 4.389177 17 H 2.705569 2.170661 3.485587 4.063089 5.439272 18 H 3.473365 2.190381 2.847990 2.775832 4.156548 19 H 2.801522 2.166411 2.762707 3.366705 4.512156 20 H 2.141169 1.097757 2.140531 2.755631 4.025815 21 H 1.092799 2.174682 3.463739 4.698536 5.826905 22 H 1.094503 2.165117 2.768201 4.193795 5.056341 23 H 1.092929 2.177506 2.735011 4.141956 4.939589 6 7 8 9 10 6 C 0.000000 7 C 1.503543 0.000000 8 H 2.135627 1.090747 0.000000 9 H 2.128084 1.087218 1.785884 0.000000 10 H 2.134190 1.090933 1.762232 1.784742 0.000000 11 O 1.212525 2.420947 3.123794 2.573482 3.110708 12 H 2.602057 3.995370 4.188007 4.644906 4.544747 13 H 2.628154 4.014806 4.553265 4.677705 4.197955 14 H 3.833160 4.704886 4.844277 5.701513 4.569564 15 H 3.914010 4.828140 4.667105 5.800985 5.036080 16 C 5.300387 6.642283 6.735351 7.398656 7.002091 17 H 6.332829 7.701022 7.822631 8.440413 8.034892 18 H 4.825271 6.254028 6.441984 6.888460 6.714388 19 H 5.454939 6.686689 6.603978 7.468358 7.122189 20 H 5.006924 6.295914 6.628162 7.098232 6.346962 21 H 7.016111 8.169724 8.253075 9.088602 8.199758 22 H 6.337563 7.318807 7.193846 8.301318 7.398427 23 H 6.225025 7.168708 7.241529 8.161682 7.018289 11 12 13 14 15 11 O 0.000000 12 H 2.572870 0.000000 13 H 2.611509 1.767698 0.000000 14 H 4.502713 3.057569 2.527982 0.000000 15 H 4.533476 2.481716 3.064558 1.761214 0.000000 16 C 5.287676 2.807630 3.360972 3.477198 2.790479 17 H 6.245044 3.838430 4.218907 4.305706 3.766388 18 H 4.593020 2.279122 2.947655 3.842163 3.222254 19 H 5.553019 2.981893 3.964099 3.759041 2.566952 20 H 5.098950 3.224005 2.539222 2.475800 3.050312 21 H 7.281544 5.012265 4.860908 3.701275 3.756738 22 H 6.811748 4.478088 4.733640 3.067452 2.555634 23 H 6.733094 4.781762 4.362848 2.470164 3.073675 16 17 18 19 20 16 C 0.000000 17 H 1.092878 0.000000 18 H 1.091918 1.762792 0.000000 19 H 1.095071 1.767773 1.769664 0.000000 20 H 2.144259 2.518383 2.478964 3.058069 0.000000 21 H 2.752445 2.494985 3.736837 3.166515 2.487228 22 H 2.761352 3.037140 3.793201 2.608277 3.056449 23 H 3.469710 3.723378 4.330990 3.799967 2.495842 21 22 23 21 H 0.000000 22 H 1.768172 0.000000 23 H 1.769853 1.769023 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.519083 -0.959982 -0.144325 2 6 0 2.372297 0.031891 -0.325660 3 6 0 1.048199 -0.628435 0.065041 4 6 0 -0.152216 0.263000 -0.163125 5 8 0 -1.329183 -0.533368 0.103915 6 6 0 -2.502780 0.126460 -0.038811 7 6 0 -3.663465 -0.781227 0.260443 8 1 0 -3.572384 -1.175487 1.273356 9 1 0 -4.592377 -0.225918 0.156524 10 1 0 -3.654698 -1.627518 -0.427925 11 8 0 -2.580574 1.291216 -0.366697 12 1 0 -0.162988 1.130019 0.498723 13 1 0 -0.195404 0.623767 -1.194621 14 1 0 0.913231 -1.545119 -0.518194 15 1 0 1.085365 -0.922799 1.120391 16 6 0 2.639151 1.304327 0.478182 17 1 0 3.620971 1.717168 0.233289 18 1 0 1.896946 2.081313 0.283993 19 1 0 2.626754 1.084209 1.550831 20 1 0 2.315636 0.300204 -1.388613 21 1 0 4.470429 -0.524182 -0.459333 22 1 0 3.611884 -1.243923 0.908624 23 1 0 3.353070 -1.870722 -0.725261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2974996 0.6121044 0.5581543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4424817654 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000015 -0.000038 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) = -423.102362221 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11109571D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1742106519 words. Actual scratch disk usage= 1730323351 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934443121D-01 E2= -0.1867254892D+00 alpha-beta T2 = 0.3461348806D+00 E2= -0.1143276613D+01 beta-beta T2 = 0.5934443121D-01 E2= -0.1867254892D+00 ANorm= 0.1210299030D+01 E2 = -0.1516727591D+01 EUMP2 = -0.42461908981189D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=3.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.67D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.14D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=6.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.43D-07 Max=3.17D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.47D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.48D-08 Max=3.10D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.78D-09 Max=9.55D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.01D-09 Max=2.72D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.82D-10 Max=7.47D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.34D-10 Max=2.31D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.40D-11 Max=1.09D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.41D-11 Max=3.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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 0.000009461 -0.000009006 0.000004156 2 6 0.000014286 0.000013221 -0.000014022 3 6 -0.000025225 -0.000001851 -0.000014705 4 6 0.000034062 -0.000008654 0.000002006 5 8 -0.000033294 0.000003347 0.000026133 6 6 0.000000834 0.000002172 -0.000018393 7 6 0.000011081 -0.000013150 0.000006898 8 1 -0.000006975 -0.000002647 0.000006341 9 1 -0.000002199 0.000001513 -0.000009474 10 1 -0.000004173 0.000010660 0.000002064 11 8 0.000008195 0.000001541 -0.000006665 12 1 0.000006905 -0.000004863 -0.000003704 13 1 0.000000871 0.000005522 0.000001441 14 1 0.000000840 0.000002873 0.000005930 15 1 -0.000010202 -0.000007133 0.000000263 16 6 -0.000011551 0.000007727 0.000015002 17 1 0.000009742 0.000000419 0.000008390 18 1 -0.000006137 0.000006783 -0.000011468 19 1 -0.000003489 -0.000006352 0.000002665 20 1 0.000008711 0.000000937 -0.000001648 21 1 0.000008051 0.000000476 -0.000000077 22 1 -0.000004096 -0.000009130 0.000001579 23 1 -0.000005697 0.000005595 -0.000002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034062 RMS 0.000010275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024529 RMS 0.000006700 Search for a local minimum. Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.18D-07 DEPred=-2.40D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 8.23D-03 DXMaxT set to 2.09D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00175 0.00281 0.00298 0.00400 0.00600 Eigenvalues --- 0.00964 0.02311 0.03574 0.03616 0.04790 Eigenvalues --- 0.04856 0.04932 0.05004 0.05348 0.05368 Eigenvalues --- 0.05412 0.05549 0.05556 0.05661 0.07408 Eigenvalues --- 0.07464 0.08402 0.11263 0.12278 0.13569 Eigenvalues --- 0.15787 0.15981 0.16000 0.16000 0.16006 Eigenvalues --- 0.16019 0.16077 0.16343 0.16641 0.16978 Eigenvalues --- 0.17509 0.22185 0.24015 0.24836 0.25045 Eigenvalues --- 0.27418 0.28914 0.29584 0.29995 0.31047 Eigenvalues --- 0.32816 0.33612 0.33810 0.33910 0.33928 Eigenvalues --- 0.34011 0.34093 0.34107 0.34159 0.34178 Eigenvalues --- 0.34262 0.34279 0.34566 0.34763 0.36729 Eigenvalues --- 0.40177 0.53981 0.98023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.98236713D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01038 -0.00526 -0.00224 0.00137 -0.00424 Iteration 1 RMS(Cart)= 0.00049275 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88566 0.00000 0.00000 -0.00003 -0.00002 2.88564 R2 2.06509 -0.00001 0.00000 -0.00002 -0.00002 2.06508 R3 2.06831 -0.00001 0.00000 -0.00003 -0.00002 2.06829 R4 2.06534 -0.00001 0.00000 -0.00001 -0.00001 2.06533 R5 2.89190 -0.00002 0.00000 -0.00008 -0.00008 2.89183 R6 2.88854 0.00002 0.00000 0.00005 0.00005 2.88859 R7 2.07446 0.00000 0.00000 -0.00001 -0.00001 2.07445 R8 2.85825 0.00001 0.00000 0.00002 0.00003 2.85827 R9 2.06896 0.00000 0.00000 -0.00001 -0.00001 2.06895 R10 2.07164 -0.00001 0.00000 -0.00003 -0.00003 2.07161 R11 2.73244 -0.00002 0.00000 -0.00008 -0.00007 2.73237 R12 2.06134 -0.00001 0.00000 -0.00001 -0.00001 2.06134 R13 2.06664 0.00000 0.00000 -0.00001 -0.00001 2.06663 R14 2.55852 -0.00002 0.00000 -0.00004 -0.00004 2.55849 R15 2.84128 0.00000 0.00000 0.00000 0.00001 2.84129 R16 2.29134 -0.00001 0.00000 -0.00002 -0.00002 2.29132 R17 2.06121 -0.00001 0.00000 -0.00002 -0.00001 2.06120 R18 2.05455 -0.00001 0.00000 -0.00002 -0.00002 2.05452 R19 2.06156 -0.00001 0.00000 -0.00003 -0.00003 2.06154 R20 2.06524 -0.00001 0.00000 -0.00003 -0.00003 2.06521 R21 2.06343 -0.00001 0.00000 -0.00002 -0.00002 2.06341 R22 2.06938 -0.00001 0.00000 -0.00002 -0.00002 2.06936 A1 1.93962 0.00000 0.00000 -0.00001 -0.00001 1.93961 A2 1.92455 0.00000 0.00000 0.00003 0.00003 1.92458 A3 1.94343 0.00001 0.00000 0.00004 0.00004 1.94347 A4 1.88279 0.00000 0.00000 -0.00002 -0.00002 1.88277 A5 1.88739 0.00000 0.00000 -0.00003 -0.00003 1.88736 A6 1.88395 0.00000 0.00000 -0.00001 -0.00002 1.88393 A7 1.91686 -0.00001 0.00000 -0.00002 -0.00002 1.91684 A8 1.92533 0.00001 0.00001 0.00011 0.00011 1.92544 A9 1.88863 0.00000 0.00000 -0.00003 -0.00003 1.88860 A10 1.95626 0.00000 -0.00001 0.00002 0.00001 1.95627 A11 1.88390 0.00000 -0.00001 -0.00008 -0.00009 1.88381 A12 1.89100 0.00000 0.00000 0.00001 0.00000 1.89100 A13 1.97564 0.00002 -0.00001 0.00004 0.00003 1.97567 A14 1.90915 0.00000 0.00000 0.00002 0.00002 1.90917 A15 1.90954 -0.00001 0.00000 -0.00005 -0.00005 1.90950 A16 1.89153 -0.00001 0.00000 -0.00005 -0.00005 1.89148 A17 1.90751 0.00000 0.00001 0.00003 0.00004 1.90754 A18 1.86731 0.00000 0.00000 0.00001 0.00001 1.86732 A19 1.86874 0.00001 0.00000 0.00005 0.00005 1.86879 A20 1.96574 0.00000 0.00000 -0.00001 -0.00001 1.96574 A21 1.94771 0.00000 0.00000 0.00000 0.00001 1.94771 A22 1.89407 -0.00001 0.00000 -0.00003 -0.00003 1.89404 A23 1.90047 0.00000 0.00000 0.00000 0.00001 1.90048 A24 1.88566 0.00000 0.00000 -0.00002 -0.00002 1.88564 A25 2.00170 0.00001 0.00000 0.00004 0.00003 2.00173 A26 1.93260 0.00001 0.00000 0.00003 0.00002 1.93262 A27 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A28 2.19470 -0.00001 0.00000 -0.00002 -0.00002 2.19468 A29 1.91620 -0.00001 0.00000 -0.00003 -0.00003 1.91617 A30 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A31 1.91402 0.00000 0.00000 0.00002 0.00002 1.91405 A32 1.92274 0.00000 0.00000 -0.00002 -0.00002 1.92272 A33 1.88062 0.00000 0.00000 0.00001 0.00001 1.88063 A34 1.92067 0.00000 0.00000 0.00003 0.00003 1.92070 A35 1.93206 0.00000 0.00000 0.00000 0.00000 1.93206 A36 1.96077 0.00001 -0.00001 0.00004 0.00004 1.96080 A37 1.92390 0.00000 0.00000 0.00002 0.00002 1.92392 A38 1.87758 -0.00001 0.00000 -0.00004 -0.00004 1.87755 A39 1.88136 0.00000 0.00000 0.00000 0.00000 1.88136 A40 1.88550 0.00000 0.00000 -0.00002 -0.00002 1.88548 D1 3.09802 0.00000 -0.00003 0.00009 0.00005 3.09808 D2 -1.02039 0.00000 -0.00004 0.00017 0.00013 -1.02026 D3 1.04550 0.00000 -0.00003 0.00022 0.00019 1.04568 D4 -1.09820 0.00000 -0.00003 0.00007 0.00004 -1.09816 D5 1.06657 0.00000 -0.00003 0.00016 0.00012 1.06669 D6 3.13245 0.00000 -0.00003 0.00021 0.00018 3.13263 D7 0.99267 0.00000 -0.00003 0.00010 0.00007 0.99274 D8 -3.12574 0.00000 -0.00003 0.00018 0.00015 -3.12559 D9 -1.05985 0.00000 -0.00003 0.00023 0.00020 -1.05965 D10 -3.08252 0.00001 -0.00007 0.00024 0.00017 -3.08235 D11 -0.97142 0.00001 -0.00007 0.00021 0.00014 -0.97128 D12 1.06882 0.00000 -0.00007 0.00020 0.00014 1.06896 D13 1.05401 0.00000 -0.00007 0.00010 0.00003 1.05404 D14 -3.11808 0.00000 -0.00007 0.00007 0.00000 -3.11808 D15 -1.07783 0.00000 -0.00007 0.00007 0.00000 -1.07784 D16 -1.02705 0.00000 -0.00006 0.00014 0.00008 -1.02697 D17 1.08405 0.00000 -0.00006 0.00011 0.00004 1.08409 D18 3.12429 0.00000 -0.00006 0.00010 0.00004 3.12433 D19 0.92866 0.00000 0.00000 0.00010 0.00010 0.92876 D20 3.02808 0.00000 0.00000 0.00007 0.00008 3.02816 D21 -1.15127 0.00000 0.00000 0.00009 0.00009 -1.15118 D22 3.07053 0.00000 0.00001 0.00016 0.00016 3.07069 D23 -1.11324 0.00000 0.00001 0.00013 0.00014 -1.11309 D24 0.99060 0.00000 0.00000 0.00015 0.00016 0.99075 D25 -1.13577 0.00000 -0.00001 0.00007 0.00006 -1.13571 D26 0.96365 0.00000 -0.00001 0.00005 0.00004 0.96369 D27 3.06748 0.00000 -0.00001 0.00006 0.00005 3.06754 D28 3.03263 0.00000 -0.00008 -0.00032 -0.00040 3.03223 D29 -1.16993 0.00000 -0.00008 -0.00033 -0.00041 -1.17034 D30 0.95458 0.00000 -0.00008 -0.00036 -0.00044 0.95414 D31 0.91159 0.00000 -0.00008 -0.00033 -0.00041 0.91119 D32 2.99223 0.00000 -0.00008 -0.00034 -0.00042 2.99181 D33 -1.16645 0.00000 -0.00008 -0.00037 -0.00045 -1.16690 D34 -1.11758 0.00000 -0.00008 -0.00033 -0.00041 -1.11799 D35 0.96306 0.00000 -0.00009 -0.00034 -0.00043 0.96263 D36 3.08756 0.00000 -0.00009 -0.00037 -0.00045 3.08711 D37 3.12744 0.00000 0.00005 0.00050 0.00055 3.12799 D38 1.00115 0.00000 0.00006 0.00049 0.00055 1.00170 D39 -1.04744 0.00001 0.00006 0.00053 0.00059 -1.04685 D40 -3.14057 0.00000 -0.00004 0.00000 -0.00005 -3.14062 D41 0.00292 0.00000 0.00003 -0.00005 -0.00003 0.00290 D42 1.01237 0.00000 0.00005 0.00041 0.00046 1.01283 D43 3.12435 0.00000 0.00005 0.00036 0.00041 3.12476 D44 -1.05077 0.00000 0.00005 0.00041 0.00046 -1.05031 D45 -2.13117 0.00000 -0.00002 0.00047 0.00044 -2.13073 D46 -0.01919 0.00000 -0.00003 0.00041 0.00039 -0.01880 D47 2.08887 0.00000 -0.00002 0.00046 0.00044 2.08931 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002356 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-1.778632D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001892 0.013667 0.014945 2 6 0 0.014635 -0.026291 1.541385 3 6 0 1.458060 -0.004236 2.049149 4 6 0 1.562394 -0.123731 3.553340 5 8 0 2.967647 -0.239415 3.873549 6 6 0 3.239982 -0.339441 5.195991 7 6 0 4.721262 -0.453458 5.427208 8 1 0 5.229194 0.412929 5.001661 9 1 0 4.916425 -0.515226 6.494971 10 1 0 5.103834 -1.343155 4.925031 11 8 0 2.386703 -0.337152 6.057441 12 1 0 1.159254 0.746811 4.072480 13 1 0 1.040677 -1.010608 3.923814 14 1 0 2.014802 -0.831862 1.597758 15 1 0 1.944114 0.923327 1.724893 16 6 0 -0.812164 1.127054 2.109492 17 1 0 -1.816174 1.131867 1.677880 18 1 0 -0.919925 1.065640 3.194333 19 1 0 -0.340140 2.085569 1.869493 20 1 0 -0.442667 -0.970795 1.863636 21 1 0 -1.018307 -0.045547 -0.372197 22 1 0 0.443524 0.948716 -0.343597 23 1 0 0.575486 -0.814117 -0.409607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527016 0.000000 3 C 2.501745 1.530290 0.000000 4 C 3.869661 2.540278 1.512533 0.000000 5 O 4.873251 3.768911 2.379621 1.445908 0.000000 6 C 6.119897 4.884370 3.631835 2.357782 1.353892 7 C 7.196058 6.118368 4.718217 3.687621 2.352623 8 H 7.235429 6.273599 4.807578 3.978826 2.610131 9 H 8.150036 6.986030 5.655682 4.478391 3.278058 10 H 7.209696 6.251651 4.832708 3.988775 2.624338 11 O 6.505548 5.110587 4.127907 2.644912 2.261953 12 H 4.282590 2.883450 2.178813 1.090813 2.069420 13 H 4.172226 2.774456 2.168263 1.093614 2.076169 14 H 2.696669 2.157033 1.094843 2.128479 2.537347 15 H 2.742923 2.158319 1.096249 2.141321 2.648832 16 C 2.507877 1.528577 2.537199 3.047571 4.389317 17 H 2.705751 2.170673 3.485568 4.063078 5.439331 18 H 3.473457 2.190423 2.847963 2.775860 4.156647 19 H 2.801626 2.166442 2.762803 3.366895 4.512565 20 H 2.141134 1.097751 2.140424 2.755519 4.025532 21 H 1.092791 2.174658 3.463671 4.698507 5.826815 22 H 1.094490 2.165120 2.768146 4.193821 5.056399 23 H 1.092923 2.177520 2.735018 4.141928 4.939447 6 7 8 9 10 6 C 0.000000 7 C 1.503546 0.000000 8 H 2.135600 1.090740 0.000000 9 H 2.128077 1.087208 1.785853 0.000000 10 H 2.134199 1.090919 1.762220 1.784741 0.000000 11 O 1.212513 2.420927 3.123628 2.573449 3.110819 12 H 2.602239 3.995476 4.187990 4.645162 4.544723 13 H 2.627897 4.014638 4.553228 4.677358 4.197888 14 H 3.832861 4.704552 4.844417 5.701085 4.568838 15 H 3.914381 4.828584 4.667919 5.801527 5.036035 16 C 5.300658 6.642595 6.735920 7.399071 7.002016 17 H 6.332974 7.701220 7.823145 8.440685 8.034689 18 H 4.825527 6.254308 6.442369 6.888855 6.714408 19 H 5.455597 6.687435 6.604974 7.469314 7.122451 20 H 5.006506 6.295462 6.628114 7.097653 6.346216 21 H 7.015990 8.169587 8.253473 9.088435 8.199087 22 H 6.337710 7.318971 7.194546 8.301565 7.397946 23 H 6.224756 7.168399 7.241855 8.161267 7.017419 11 12 13 14 15 11 O 0.000000 12 H 2.573262 0.000000 13 H 2.611071 1.767677 0.000000 14 H 4.502424 3.057519 2.528123 0.000000 15 H 4.533836 2.481598 3.064565 1.761206 0.000000 16 C 5.288001 2.807917 3.360712 3.477207 2.790429 17 H 6.245218 3.838691 4.218532 4.305698 3.766360 18 H 4.593364 2.279425 2.947356 3.842160 3.222146 19 H 5.553752 2.982215 3.963988 3.759122 2.567008 20 H 5.098513 3.224177 2.538942 2.475712 3.050192 21 H 7.281440 5.012461 4.860707 3.701184 3.756653 22 H 6.811952 4.478256 4.733534 3.067284 2.555595 23 H 6.732809 4.781881 4.362746 2.470113 3.073751 16 17 18 19 20 16 C 0.000000 17 H 1.092862 0.000000 18 H 1.091909 1.762748 0.000000 19 H 1.095061 1.767750 1.769635 0.000000 20 H 2.144282 2.518376 2.479032 3.058089 0.000000 21 H 2.752503 2.495138 3.736918 3.166503 2.487247 22 H 2.761558 3.037458 3.793365 2.608511 3.056425 23 H 3.469810 3.723506 4.331065 3.800111 2.495760 21 22 23 21 H 0.000000 22 H 1.768142 0.000000 23 H 1.769824 1.768997 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.518931 -0.960186 -0.144753 2 6 0 2.372234 0.031850 -0.325664 3 6 0 1.048215 -0.628328 0.065396 4 6 0 -0.152227 0.263156 -0.162534 5 8 0 -1.329186 -0.533219 0.104308 6 6 0 -2.502792 0.126454 -0.038887 7 6 0 -3.663499 -0.781285 0.260147 8 1 0 -3.572921 -1.174982 1.273316 9 1 0 -4.592432 -0.226182 0.155440 10 1 0 -3.654195 -1.627928 -0.427759 11 8 0 -2.580604 1.291131 -0.367002 12 1 0 -0.162997 1.130000 0.499536 13 1 0 -0.195419 0.624210 -1.193924 14 1 0 0.913004 -1.545028 -0.517750 15 1 0 1.085673 -0.922623 1.120739 16 6 0 2.639421 1.304328 0.478051 17 1 0 3.621133 1.717150 0.232760 18 1 0 1.897182 2.081340 0.284147 19 1 0 2.627444 1.084266 1.550705 20 1 0 2.315217 0.300118 -1.388603 21 1 0 4.470235 -0.524469 -0.459975 22 1 0 3.612016 -1.244261 0.908121 23 1 0 3.352685 -1.870846 -0.725736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2974625 0.6120979 0.5581482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4431608458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000006 0.000009 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) = -423.102368304 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11082253D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1742106519 words. Actual scratch disk usage= 1730323351 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934363306D-01 E2= -0.1867248277D+00 alpha-beta T2 = 0.3461300317D+00 E2= -0.1143271892D+01 beta-beta T2 = 0.5934363306D-01 E2= -0.1867248277D+00 ANorm= 0.1210296368D+01 E2 = -0.1516721548D+01 EUMP2 = -0.42461908985172D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=3.97D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.68D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.15D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=6.71D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.43D-07 Max=3.17D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.46D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.48D-08 Max=3.10D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.78D-09 Max=9.55D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.01D-09 Max=2.73D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.81D-10 Max=7.51D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.33D-10 Max=2.24D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.35D-11 Max=1.07D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.40D-11 Max=3.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.000003697 -0.000000498 0.000001518 2 6 0.000004423 0.000003006 0.000000598 3 6 -0.000007193 0.000000164 -0.000000480 4 6 0.000015293 -0.000001677 0.000000353 5 8 -0.000010981 0.000001379 0.000009307 6 6 0.000014377 -0.000003724 -0.000016786 7 6 0.000003420 -0.000007628 0.000002506 8 1 -0.000002706 0.000001897 0.000003408 9 1 -0.000001315 0.000000707 -0.000002580 10 1 -0.000001179 0.000004555 -0.000001323 11 8 -0.000008263 0.000004260 0.000008808 12 1 0.000000094 -0.000001368 -0.000001866 13 1 -0.000000672 0.000001357 -0.000000877 14 1 0.000000601 0.000000710 0.000002208 15 1 0.000001382 -0.000000632 0.000000089 16 6 -0.000002382 -0.000003057 -0.000000107 17 1 0.000001074 0.000000385 0.000001238 18 1 -0.000001277 0.000000393 -0.000004388 19 1 0.000001410 -0.000001614 -0.000000707 20 1 -0.000001814 -0.000000390 -0.000000897 21 1 0.000001691 0.000000547 -0.000002651 22 1 -0.000000253 -0.000000523 0.000000645 23 1 -0.000002032 0.000001750 0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016786 RMS 0.000004549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012080 RMS 0.000002554 Search for a local minimum. Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.98D-08 DEPred=-1.78D-08 R= 2.24D+00 Trust test= 2.24D+00 RLast= 2.03D-03 DXMaxT set to 2.09D-01 ITU= 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00173 0.00245 0.00297 0.00384 0.00511 Eigenvalues --- 0.00927 0.02314 0.03588 0.03729 0.04789 Eigenvalues --- 0.04871 0.04973 0.05150 0.05349 0.05383 Eigenvalues --- 0.05417 0.05553 0.05578 0.05662 0.07323 Eigenvalues --- 0.07465 0.08414 0.11306 0.12289 0.13563 Eigenvalues --- 0.15854 0.15940 0.15985 0.16000 0.16007 Eigenvalues --- 0.16020 0.16128 0.16370 0.16612 0.17470 Eigenvalues --- 0.17673 0.22192 0.23653 0.24861 0.25013 Eigenvalues --- 0.26524 0.29347 0.29589 0.30957 0.31492 Eigenvalues --- 0.32515 0.33612 0.33862 0.33918 0.33933 Eigenvalues --- 0.34005 0.34092 0.34111 0.34173 0.34243 Eigenvalues --- 0.34263 0.34341 0.34660 0.34805 0.35604 Eigenvalues --- 0.40750 0.53942 1.00627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.85609022D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.34023 -0.32496 -0.01766 0.00196 0.00042 Iteration 1 RMS(Cart)= 0.00037617 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88564 0.00000 -0.00001 -0.00001 -0.00002 2.88563 R2 2.06508 0.00000 0.00000 0.00000 0.00000 2.06507 R3 2.06829 0.00000 -0.00001 0.00000 -0.00001 2.06828 R4 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06531 R5 2.89183 0.00000 -0.00003 0.00001 -0.00001 2.89182 R6 2.88859 0.00000 0.00002 -0.00002 -0.00001 2.88859 R7 2.07445 0.00000 0.00000 0.00001 0.00000 2.07445 R8 2.85827 0.00000 0.00001 0.00000 0.00001 2.85829 R9 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R10 2.07161 0.00000 -0.00001 0.00000 -0.00001 2.07160 R11 2.73237 -0.00001 -0.00002 -0.00003 -0.00005 2.73232 R12 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R13 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R14 2.55849 0.00000 -0.00001 -0.00002 -0.00003 2.55846 R15 2.84129 0.00000 0.00000 0.00000 0.00000 2.84129 R16 2.29132 0.00001 -0.00001 0.00001 0.00000 2.29132 R17 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R18 2.05452 0.00000 -0.00001 -0.00001 -0.00001 2.05451 R19 2.06154 0.00000 -0.00001 -0.00001 -0.00002 2.06152 R20 2.06521 0.00000 -0.00001 0.00000 -0.00001 2.06520 R21 2.06341 0.00000 -0.00001 -0.00001 -0.00001 2.06339 R22 2.06936 0.00000 -0.00001 0.00000 -0.00001 2.06936 A1 1.93961 0.00000 0.00000 0.00003 0.00003 1.93964 A2 1.92458 0.00000 0.00001 0.00000 0.00001 1.92460 A3 1.94347 0.00000 0.00001 -0.00002 -0.00001 1.94346 A4 1.88277 0.00000 -0.00001 -0.00001 -0.00001 1.88276 A5 1.88736 0.00000 -0.00001 -0.00001 -0.00002 1.88735 A6 1.88393 0.00000 -0.00001 0.00000 -0.00001 1.88393 A7 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A8 1.92544 0.00000 0.00004 -0.00003 0.00001 1.92545 A9 1.88860 0.00000 -0.00001 0.00000 -0.00001 1.88859 A10 1.95627 0.00000 0.00000 0.00000 0.00001 1.95627 A11 1.88381 0.00000 -0.00003 0.00004 0.00000 1.88382 A12 1.89100 0.00000 0.00000 0.00000 -0.00001 1.89100 A13 1.97567 0.00001 0.00001 0.00003 0.00004 1.97571 A14 1.90917 0.00000 0.00001 0.00001 0.00001 1.90918 A15 1.90950 0.00000 -0.00002 0.00001 -0.00001 1.90949 A16 1.89148 0.00000 -0.00002 -0.00003 -0.00005 1.89143 A17 1.90754 0.00000 0.00001 -0.00001 0.00000 1.90755 A18 1.86732 0.00000 0.00001 -0.00001 -0.00001 1.86731 A19 1.86879 0.00000 0.00002 0.00001 0.00003 1.86882 A20 1.96574 0.00000 0.00000 -0.00001 -0.00001 1.96572 A21 1.94771 0.00000 0.00000 -0.00002 -0.00002 1.94769 A22 1.89404 0.00000 -0.00001 0.00001 0.00000 1.89403 A23 1.90048 0.00000 0.00000 0.00002 0.00002 1.90050 A24 1.88564 0.00000 -0.00001 -0.00001 -0.00002 1.88562 A25 2.00173 0.00001 0.00002 0.00003 0.00004 2.00177 A26 1.93262 0.00000 0.00001 0.00001 0.00002 1.93264 A27 2.15588 0.00000 0.00000 0.00000 0.00000 2.15588 A28 2.19468 0.00000 -0.00001 -0.00001 -0.00002 2.19467 A29 1.91617 0.00000 -0.00001 -0.00003 -0.00004 1.91613 A30 1.90942 0.00000 0.00000 -0.00001 -0.00001 1.90941 A31 1.91405 0.00000 0.00001 0.00002 0.00003 1.91408 A32 1.92272 0.00000 -0.00001 -0.00002 -0.00003 1.92269 A33 1.88063 0.00000 0.00000 0.00001 0.00001 1.88064 A34 1.92070 0.00000 0.00001 0.00003 0.00004 1.92074 A35 1.93206 0.00000 0.00000 0.00001 0.00001 1.93207 A36 1.96080 0.00000 0.00001 0.00000 0.00001 1.96081 A37 1.92392 0.00000 0.00001 -0.00002 -0.00001 1.92391 A38 1.87755 0.00000 -0.00001 0.00000 -0.00001 1.87753 A39 1.88136 0.00000 0.00000 0.00001 0.00001 1.88136 A40 1.88548 0.00000 -0.00001 0.00001 0.00000 1.88548 D1 3.09808 0.00000 0.00004 0.00010 0.00014 3.09822 D2 -1.02026 0.00000 0.00006 0.00009 0.00015 -1.02010 D3 1.04568 0.00000 0.00008 0.00006 0.00014 1.04583 D4 -1.09816 0.00000 0.00003 0.00012 0.00015 -1.09801 D5 1.06669 0.00000 0.00006 0.00010 0.00016 1.06685 D6 3.13263 0.00000 0.00008 0.00008 0.00015 3.13278 D7 0.99274 0.00000 0.00004 0.00011 0.00015 0.99289 D8 -3.12559 0.00000 0.00007 0.00009 0.00016 -3.12543 D9 -1.05965 0.00000 0.00009 0.00006 0.00015 -1.05950 D10 -3.08235 0.00000 0.00002 0.00001 0.00003 -3.08231 D11 -0.97128 0.00000 0.00001 -0.00001 0.00001 -0.97127 D12 1.06896 0.00000 0.00001 -0.00001 0.00000 1.06896 D13 1.05404 0.00000 -0.00003 0.00005 0.00002 1.05406 D14 -3.11808 0.00000 -0.00004 0.00003 -0.00001 -3.11808 D15 -1.07784 0.00000 -0.00004 0.00003 -0.00001 -1.07785 D16 -1.02697 0.00000 -0.00001 0.00003 0.00002 -1.02695 D17 1.08409 0.00000 -0.00002 0.00001 0.00000 1.08409 D18 3.12433 0.00000 -0.00002 0.00001 -0.00001 3.12432 D19 0.92876 0.00000 0.00005 -0.00003 0.00002 0.92878 D20 3.02816 0.00000 0.00004 -0.00003 0.00001 3.02817 D21 -1.15118 0.00000 0.00005 -0.00004 0.00001 -1.15117 D22 3.07069 0.00000 0.00008 -0.00005 0.00003 3.07072 D23 -1.11309 0.00000 0.00007 -0.00005 0.00002 -1.11307 D24 0.99075 0.00000 0.00008 -0.00006 0.00002 0.99077 D25 -1.13571 0.00000 0.00004 -0.00001 0.00003 -1.13568 D26 0.96369 0.00000 0.00003 -0.00001 0.00003 0.96372 D27 3.06754 0.00000 0.00004 -0.00001 0.00002 3.06756 D28 3.03223 0.00000 -0.00014 0.00001 -0.00012 3.03210 D29 -1.17034 0.00000 -0.00014 0.00003 -0.00011 -1.17045 D30 0.95414 0.00000 -0.00016 -0.00001 -0.00016 0.95398 D31 0.91119 0.00000 -0.00014 0.00001 -0.00014 0.91105 D32 2.99181 0.00000 -0.00015 0.00002 -0.00012 2.99168 D33 -1.16690 0.00000 -0.00016 -0.00001 -0.00017 -1.16707 D34 -1.11799 0.00000 -0.00015 0.00004 -0.00010 -1.11809 D35 0.96263 0.00000 -0.00015 0.00006 -0.00009 0.96254 D36 3.08711 0.00000 -0.00016 0.00002 -0.00014 3.08697 D37 3.12799 0.00000 0.00020 0.00026 0.00046 3.12844 D38 1.00170 0.00000 0.00020 0.00026 0.00045 1.00216 D39 -1.04685 0.00000 0.00021 0.00025 0.00047 -1.04639 D40 -3.14062 0.00000 -0.00002 0.00004 0.00001 -3.14060 D41 0.00290 0.00000 -0.00001 -0.00002 -0.00002 0.00287 D42 1.01283 0.00000 0.00017 0.00048 0.00065 1.01348 D43 3.12476 0.00000 0.00015 0.00043 0.00058 3.12534 D44 -1.05031 0.00000 0.00017 0.00047 0.00064 -1.04967 D45 -2.13073 0.00000 0.00015 0.00054 0.00069 -2.13004 D46 -0.01880 0.00000 0.00013 0.00048 0.00062 -0.01819 D47 2.08931 0.00000 0.00015 0.00053 0.00068 2.08999 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002024 0.001800 NO RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-7.264071D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001899 0.013467 0.014985 2 6 0 0.014630 -0.026281 1.541422 3 6 0 1.458044 -0.004086 2.049191 4 6 0 1.562434 -0.123409 3.553400 5 8 0 2.967656 -0.239143 3.873604 6 6 0 3.240012 -0.339587 5.195994 7 6 0 4.721297 -0.453603 5.427184 8 1 0 5.229079 0.413287 5.002487 9 1 0 4.916403 -0.516297 6.494896 10 1 0 5.104060 -1.342746 4.924191 11 8 0 2.386743 -0.337586 6.057457 12 1 0 1.159357 0.747221 4.072440 13 1 0 1.040640 -1.010191 3.923985 14 1 0 2.014843 -0.831737 1.597922 15 1 0 1.944047 0.923455 1.724811 16 6 0 -0.812239 1.127086 2.109374 17 1 0 -1.816250 1.131778 1.677780 18 1 0 -0.919992 1.065822 3.194217 19 1 0 -0.340271 2.085591 1.869237 20 1 0 -0.442628 -0.970768 1.863788 21 1 0 -1.018291 -0.045705 -0.372183 22 1 0 0.443624 0.948413 -0.343699 23 1 0 0.575412 -0.814432 -0.409438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527007 0.000000 3 C 2.501732 1.530283 0.000000 4 C 3.869675 2.540312 1.512540 0.000000 5 O 4.873240 3.768918 2.379635 1.445882 0.000000 6 C 6.119876 4.884378 3.631851 2.357778 1.353877 7 C 7.196025 6.118371 4.718233 3.687616 2.352629 8 H 7.235913 6.273967 4.807999 3.978967 2.610378 9 H 8.149985 6.986015 5.655696 4.478378 3.278049 10 H 7.209137 6.251280 4.832294 3.988604 2.624098 11 O 6.505550 5.110616 4.127941 2.644931 2.261939 12 H 4.282645 2.883532 2.178810 1.090812 2.069395 13 H 4.172187 2.774416 2.168254 1.093611 2.076161 14 H 2.696665 2.157036 1.094841 2.128449 2.537272 15 H 2.742905 2.158305 1.096245 2.141329 2.648909 16 C 2.507874 1.528574 2.537194 3.047625 4.389384 17 H 2.705766 2.170672 3.485561 4.063121 5.439377 18 H 3.473449 2.190420 2.847954 2.775918 4.156718 19 H 2.801612 2.166430 2.762801 3.366953 4.512677 20 H 2.141120 1.097753 2.140421 2.755554 4.025503 21 H 1.092789 2.174669 3.463672 4.698551 5.826826 22 H 1.094486 2.165120 2.768073 4.193795 5.056349 23 H 1.092917 2.177501 2.735061 4.141957 4.939457 6 7 8 9 10 6 C 0.000000 7 C 1.503547 0.000000 8 H 2.135568 1.090738 0.000000 9 H 2.128065 1.087201 1.785827 0.000000 10 H 2.134216 1.090910 1.762218 1.784754 0.000000 11 O 1.212515 2.420919 3.123403 2.573417 3.111021 12 H 2.602432 3.995589 4.187975 4.645446 4.544681 13 H 2.627728 4.014553 4.553293 4.677078 4.197902 14 H 3.832672 4.704373 4.844838 5.700781 4.568200 15 H 3.914576 4.828765 4.668496 5.801853 5.035610 16 C 5.300857 6.642775 6.736255 7.399382 7.001846 17 H 6.333130 7.701363 7.823462 8.440935 8.034497 18 H 4.825755 6.254513 6.442570 6.889201 6.714402 19 H 5.455935 6.687748 6.605415 7.469884 7.122287 20 H 5.006379 6.295346 6.628371 7.097389 6.345879 21 H 7.015989 8.169572 8.253931 9.088390 8.198601 22 H 6.337738 7.318964 7.195043 8.301657 7.397279 23 H 6.224664 7.168314 7.242434 8.161062 7.016792 11 12 13 14 15 11 O 0.000000 12 H 2.573630 0.000000 13 H 2.610764 1.767662 0.000000 14 H 4.502216 3.057484 2.528139 0.000000 15 H 4.534095 2.481564 3.064555 1.761197 0.000000 16 C 5.288298 2.808045 3.360644 3.477206 2.790424 17 H 6.245458 3.838817 4.218447 4.305699 3.766357 18 H 4.593711 2.279577 2.947281 3.842154 3.222133 19 H 5.554239 2.982318 3.963934 3.759119 2.567008 20 H 5.098344 3.224281 2.538907 2.475718 3.050183 21 H 7.281464 5.012540 4.860709 3.701225 3.756608 22 H 6.812070 4.478285 4.733465 3.067174 2.555509 23 H 6.732684 4.781944 4.362719 2.470174 3.073831 16 17 18 19 20 16 C 0.000000 17 H 1.092856 0.000000 18 H 1.091901 1.762729 0.000000 19 H 1.095057 1.767747 1.769626 0.000000 20 H 2.144275 2.518360 2.479035 3.058077 0.000000 21 H 2.752457 2.495105 3.736892 3.166401 2.487307 22 H 2.761645 3.037602 3.793426 2.608591 3.056419 23 H 3.469795 3.723474 4.331041 3.800127 2.495677 21 22 23 21 H 0.000000 22 H 1.768128 0.000000 23 H 1.769807 1.768986 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.518868 -0.960264 -0.145038 2 6 0 2.372219 0.031862 -0.325684 3 6 0 1.048217 -0.628263 0.065495 4 6 0 -0.152243 0.263269 -0.162195 5 8 0 -1.329192 -0.533097 0.104574 6 6 0 -2.502819 0.126435 -0.038958 7 6 0 -3.663517 -0.781322 0.260057 8 1 0 -3.573397 -1.174261 1.273559 9 1 0 -4.592485 -0.226452 0.154498 10 1 0 -3.653687 -1.628451 -0.427228 11 8 0 -2.580670 1.291051 -0.367287 12 1 0 -0.162945 1.129997 0.500030 13 1 0 -0.195467 0.624527 -1.193509 14 1 0 0.912852 -1.544900 -0.517712 15 1 0 1.085811 -0.922663 1.120800 16 6 0 2.639602 1.304250 0.478103 17 1 0 3.621288 1.717048 0.232698 18 1 0 1.897384 2.081320 0.284393 19 1 0 2.627778 1.084081 1.550733 20 1 0 2.315076 0.300233 -1.388592 21 1 0 4.470191 -0.524558 -0.460209 22 1 0 3.611997 -1.244578 0.907764 23 1 0 3.352542 -1.870784 -0.726206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2975122 0.6120830 0.5581418 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4427420657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 0.000004 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) = -423.102371320 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11063861D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1742106519 words. Actual scratch disk usage= 1730323351 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934323862D-01 E2= -0.1867244900D+00 alpha-beta T2 = 0.3461276904D+00 E2= -0.1143269557D+01 beta-beta T2 = 0.5934323862D-01 E2= -0.1867244900D+00 ANorm= 0.1210295075D+01 E2 = -0.1516718537D+01 EUMP2 = -0.42461908985690D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=3.97D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.68D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.15D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=6.71D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.43D-07 Max=3.17D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.46D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.47D-08 Max=3.10D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.77D-09 Max=9.55D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.01D-09 Max=2.73D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.80D-10 Max=7.55D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.33D-10 Max=2.17D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.29D-11 Max=1.05D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.38D-11 Max=3.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.000003413 0.000000285 -0.000003087 2 6 -0.000001157 -0.000001295 0.000005839 3 6 0.000002677 -0.000000715 0.000003498 4 6 -0.000004476 0.000001448 0.000000233 5 8 0.000003340 -0.000001883 -0.000004374 6 6 0.000011244 -0.000003092 -0.000005246 7 6 -0.000002526 -0.000005247 -0.000000914 8 1 -0.000000107 0.000003816 0.000001741 9 1 -0.000000014 0.000000066 0.000001398 10 1 0.000001184 0.000001662 -0.000002858 11 8 -0.000009491 0.000004579 0.000008840 12 1 -0.000001315 0.000000437 -0.000000045 13 1 0.000000668 -0.000001070 -0.000000233 14 1 -0.000000207 -0.000000750 -0.000001486 15 1 0.000002930 0.000001502 -0.000000704 16 6 0.000000700 -0.000001955 -0.000001814 17 1 -0.000001711 0.000000336 -0.000001494 18 1 0.000000027 -0.000000557 0.000001276 19 1 0.000001498 0.000001214 -0.000001114 20 1 -0.000001364 0.000000046 -0.000000311 21 1 -0.000000674 -0.000000229 -0.000000302 22 1 0.000000894 0.000002329 0.000000911 23 1 0.000001294 -0.000000929 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011244 RMS 0.000002957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012967 RMS 0.000001804 Search for a local minimum. Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.18D-09 DEPred=-7.26D-09 R= 7.13D-01 Trust test= 7.13D-01 RLast= 1.87D-03 DXMaxT set to 2.09D-01 ITU= 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00134 0.00177 0.00297 0.00349 0.00439 Eigenvalues --- 0.01019 0.02313 0.03597 0.03731 0.04791 Eigenvalues --- 0.04861 0.04979 0.05136 0.05363 0.05372 Eigenvalues --- 0.05423 0.05551 0.05573 0.05703 0.07223 Eigenvalues --- 0.07467 0.08458 0.11299 0.12375 0.13585 Eigenvalues --- 0.15743 0.15981 0.16000 0.16006 0.16022 Eigenvalues --- 0.16084 0.16184 0.16390 0.16584 0.17407 Eigenvalues --- 0.17807 0.22147 0.23976 0.24903 0.25030 Eigenvalues --- 0.28060 0.29468 0.29684 0.30981 0.31435 Eigenvalues --- 0.32962 0.33652 0.33846 0.33919 0.33932 Eigenvalues --- 0.34021 0.34093 0.34122 0.34175 0.34245 Eigenvalues --- 0.34257 0.34351 0.34640 0.34798 0.39953 Eigenvalues --- 0.42127 0.55117 1.01320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.51400987D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.96652 -0.96255 -0.01761 0.01239 0.00125 Iteration 1 RMS(Cart)= 0.00059027 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88563 0.00000 -0.00001 0.00000 -0.00001 2.88562 R2 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R3 2.06828 0.00000 -0.00001 0.00000 -0.00001 2.06827 R4 2.06531 0.00000 -0.00001 0.00001 -0.00001 2.06531 R5 2.89182 0.00000 -0.00001 -0.00001 -0.00002 2.89179 R6 2.88859 0.00000 0.00000 0.00000 0.00000 2.88859 R7 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 R8 2.85829 0.00000 0.00001 0.00000 0.00001 2.85830 R9 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R10 2.07160 0.00000 -0.00001 0.00000 0.00000 2.07160 R11 2.73232 0.00000 -0.00005 -0.00001 -0.00006 2.73226 R12 2.06134 0.00000 0.00000 0.00001 0.00000 2.06134 R13 2.06663 0.00000 0.00000 0.00000 -0.00001 2.06662 R14 2.55846 0.00000 -0.00003 -0.00001 -0.00003 2.55842 R15 2.84129 0.00000 0.00000 0.00000 0.00000 2.84129 R16 2.29132 0.00001 0.00000 0.00001 0.00001 2.29133 R17 2.06120 0.00000 0.00000 0.00001 0.00000 2.06120 R18 2.05451 0.00000 -0.00001 0.00000 -0.00001 2.05450 R19 2.06152 0.00000 -0.00002 0.00000 -0.00002 2.06150 R20 2.06520 0.00000 -0.00001 0.00000 -0.00001 2.06519 R21 2.06339 0.00000 -0.00002 0.00001 -0.00001 2.06338 R22 2.06936 0.00000 -0.00001 0.00000 -0.00001 2.06935 A1 1.93964 0.00000 0.00003 -0.00001 0.00002 1.93966 A2 1.92460 0.00000 0.00001 -0.00001 0.00000 1.92460 A3 1.94346 0.00000 -0.00001 0.00001 0.00000 1.94347 A4 1.88276 0.00000 -0.00001 0.00000 -0.00001 1.88275 A5 1.88735 0.00000 -0.00002 0.00000 -0.00001 1.88733 A6 1.88393 0.00000 -0.00001 0.00000 0.00000 1.88393 A7 1.91684 0.00000 -0.00001 0.00000 -0.00001 1.91683 A8 1.92545 0.00000 0.00001 0.00000 0.00001 1.92546 A9 1.88859 0.00000 -0.00001 0.00000 -0.00001 1.88858 A10 1.95627 0.00000 0.00001 0.00000 0.00001 1.95628 A11 1.88382 0.00000 0.00000 0.00000 0.00000 1.88382 A12 1.89100 0.00000 0.00000 0.00001 0.00000 1.89100 A13 1.97571 0.00000 0.00004 0.00000 0.00004 1.97575 A14 1.90918 0.00000 0.00001 0.00000 0.00002 1.90920 A15 1.90949 0.00000 -0.00001 0.00000 -0.00001 1.90948 A16 1.89143 0.00000 -0.00005 0.00001 -0.00004 1.89139 A17 1.90755 0.00000 0.00001 0.00000 0.00001 1.90755 A18 1.86731 0.00000 -0.00001 0.00000 -0.00001 1.86730 A19 1.86882 0.00000 0.00003 -0.00001 0.00002 1.86884 A20 1.96572 0.00000 -0.00001 0.00000 -0.00001 1.96571 A21 1.94769 0.00000 -0.00002 0.00001 -0.00001 1.94768 A22 1.89403 0.00000 0.00000 0.00000 0.00000 1.89403 A23 1.90050 0.00000 0.00002 0.00001 0.00003 1.90053 A24 1.88562 0.00000 -0.00002 0.00000 -0.00002 1.88560 A25 2.00177 0.00000 0.00004 0.00000 0.00004 2.00181 A26 1.93264 0.00000 0.00002 0.00000 0.00003 1.93267 A27 2.15588 0.00000 -0.00001 0.00000 -0.00001 2.15587 A28 2.19467 0.00000 -0.00001 0.00000 -0.00002 2.19465 A29 1.91613 0.00000 -0.00004 -0.00004 -0.00008 1.91605 A30 1.90941 0.00000 -0.00001 0.00000 -0.00001 1.90940 A31 1.91408 0.00000 0.00003 0.00004 0.00007 1.91414 A32 1.92269 0.00000 -0.00003 -0.00003 -0.00006 1.92263 A33 1.88064 0.00000 0.00001 0.00000 0.00001 1.88065 A34 1.92074 0.00000 0.00004 0.00003 0.00007 1.92081 A35 1.93207 0.00000 0.00001 0.00000 0.00001 1.93208 A36 1.96081 0.00000 0.00001 0.00000 0.00002 1.96083 A37 1.92391 0.00000 -0.00001 0.00000 -0.00001 1.92390 A38 1.87753 0.00000 -0.00001 0.00000 -0.00001 1.87752 A39 1.88136 0.00000 0.00001 0.00000 0.00000 1.88137 A40 1.88548 0.00000 0.00000 0.00000 0.00000 1.88548 D1 3.09822 0.00000 0.00012 -0.00003 0.00009 3.09831 D2 -1.02010 0.00000 0.00013 -0.00003 0.00010 -1.02000 D3 1.04583 0.00000 0.00013 -0.00002 0.00011 1.04593 D4 -1.09801 0.00000 0.00013 -0.00003 0.00010 -1.09792 D5 1.06685 0.00000 0.00014 -0.00004 0.00011 1.06696 D6 3.13278 0.00000 0.00014 -0.00003 0.00011 3.13289 D7 0.99289 0.00000 0.00013 -0.00003 0.00009 0.99298 D8 -3.12543 0.00000 0.00014 -0.00004 0.00010 -3.12533 D9 -1.05950 0.00000 0.00013 -0.00003 0.00010 -1.05940 D10 -3.08231 0.00000 0.00005 0.00006 0.00010 -3.08221 D11 -0.97127 0.00000 0.00002 0.00007 0.00009 -0.97118 D12 1.06896 0.00000 0.00002 0.00006 0.00008 1.06904 D13 1.05406 0.00000 0.00004 0.00006 0.00009 1.05415 D14 -3.11808 0.00000 0.00001 0.00007 0.00008 -3.11800 D15 -1.07785 0.00000 0.00000 0.00006 0.00007 -1.07778 D16 -1.02695 0.00000 0.00003 0.00005 0.00008 -1.02687 D17 1.08409 0.00000 0.00001 0.00006 0.00007 1.08416 D18 3.12432 0.00000 0.00000 0.00006 0.00006 3.12438 D19 0.92878 0.00000 0.00000 0.00004 0.00004 0.92882 D20 3.02817 0.00000 -0.00001 0.00004 0.00004 3.02821 D21 -1.15117 0.00000 -0.00001 0.00004 0.00004 -1.15113 D22 3.07072 0.00000 0.00000 0.00003 0.00004 3.07076 D23 -1.11307 0.00000 0.00000 0.00004 0.00004 -1.11303 D24 0.99077 0.00000 0.00000 0.00004 0.00004 0.99081 D25 -1.13568 0.00000 0.00001 0.00004 0.00005 -1.13563 D26 0.96372 0.00000 0.00000 0.00004 0.00005 0.96376 D27 3.06756 0.00000 0.00001 0.00004 0.00005 3.06761 D28 3.03210 0.00000 -0.00011 0.00014 0.00003 3.03214 D29 -1.17045 0.00000 -0.00010 0.00014 0.00004 -1.17041 D30 0.95398 0.00000 -0.00014 0.00014 -0.00001 0.95397 D31 0.91105 0.00000 -0.00012 0.00014 0.00002 0.91107 D32 2.99168 0.00000 -0.00011 0.00013 0.00002 2.99171 D33 -1.16707 0.00000 -0.00015 0.00013 -0.00002 -1.16709 D34 -1.11809 0.00000 -0.00008 0.00013 0.00005 -1.11804 D35 0.96254 0.00000 -0.00007 0.00013 0.00005 0.96259 D36 3.08697 0.00000 -0.00012 0.00013 0.00001 3.08698 D37 3.12844 0.00000 0.00043 0.00009 0.00052 3.12897 D38 1.00216 0.00000 0.00042 0.00010 0.00053 1.00268 D39 -1.04639 0.00000 0.00043 0.00010 0.00053 -1.04585 D40 -3.14060 0.00000 0.00002 0.00006 0.00007 -3.14053 D41 0.00287 0.00000 -0.00002 0.00000 -0.00002 0.00285 D42 1.01348 0.00000 0.00062 0.00062 0.00124 1.01473 D43 3.12534 0.00000 0.00055 0.00056 0.00112 3.12646 D44 -1.04967 0.00000 0.00061 0.00063 0.00124 -1.04843 D45 -2.13004 0.00000 0.00066 0.00068 0.00134 -2.12870 D46 -0.01819 0.00000 0.00059 0.00062 0.00121 -0.01697 D47 2.08999 0.00000 0.00065 0.00068 0.00134 2.09133 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002987 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-8.232550D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001873 0.013184 0.015050 2 6 0 0.014591 -0.026249 1.541490 3 6 0 1.457997 -0.004039 2.049247 4 6 0 1.562448 -0.123200 3.553471 5 8 0 2.967648 -0.238885 3.873656 6 6 0 3.240031 -0.339821 5.195985 7 6 0 4.721334 -0.453641 5.427154 8 1 0 5.228751 0.414174 5.003908 9 1 0 4.916342 -0.517878 6.494788 10 1 0 5.104559 -1.341788 4.922779 11 8 0 2.386763 -0.338250 6.057459 12 1 0 1.159374 0.747488 4.072421 13 1 0 1.040641 -1.009926 3.924164 14 1 0 2.014781 -0.831757 1.598084 15 1 0 1.944020 0.923444 1.724738 16 6 0 -0.812218 1.127274 2.109212 17 1 0 -1.816239 1.131915 1.677649 18 1 0 -0.919953 1.066266 3.194067 19 1 0 -0.340211 2.085697 1.868846 20 1 0 -0.442719 -0.970648 1.864033 21 1 0 -1.018313 -0.045906 -0.372134 22 1 0 0.443747 0.947984 -0.343823 23 1 0 0.575259 -0.814888 -0.409198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527002 0.000000 3 C 2.501709 1.530272 0.000000 4 C 3.869679 2.540341 1.512547 0.000000 5 O 4.873212 3.768920 2.379636 1.445852 0.000000 6 C 6.119834 4.884376 3.631853 2.357766 1.353859 7 C 7.195979 6.118373 4.718238 3.687606 2.352635 8 H 7.236694 6.274534 4.808691 3.979235 2.610850 9 H 8.149910 6.985988 5.655706 4.478361 3.278045 10 H 7.208270 6.250723 4.831581 3.988297 2.623632 11 O 6.505529 5.110629 4.127962 2.644938 2.261923 12 H 4.282671 2.883541 2.178807 1.090814 2.069371 13 H 4.172165 2.774443 2.168250 1.093608 2.076154 14 H 2.696613 2.157037 1.094840 2.128426 2.537259 15 H 2.742907 2.158284 1.096243 2.141337 2.648900 16 C 2.507879 1.528573 2.537192 3.047722 4.389424 17 H 2.705795 2.170673 3.485555 4.063194 5.439404 18 H 3.473455 2.190427 2.847948 2.776026 4.156766 19 H 2.801587 2.166417 2.762805 3.367091 4.512746 20 H 2.141104 1.097751 2.140411 2.755552 4.025502 21 H 1.092787 2.174680 3.463662 4.698583 5.826823 22 H 1.094483 2.165112 2.768003 4.193785 5.056270 23 H 1.092914 2.177495 2.735079 4.141947 4.939448 6 7 8 9 10 6 C 0.000000 7 C 1.503547 0.000000 8 H 2.135511 1.090739 0.000000 9 H 2.128053 1.087196 1.785789 0.000000 10 H 2.134255 1.090899 1.762217 1.784787 0.000000 11 O 1.212520 2.420913 3.122980 2.573382 3.111431 12 H 2.602647 3.995695 4.187911 4.645839 4.544521 13 H 2.627525 4.014466 4.553479 4.676674 4.197951 14 H 3.832510 4.704273 4.845780 5.700463 4.567325 15 H 3.914721 4.828843 4.669236 5.802196 5.034655 16 C 5.301062 6.642909 6.736548 7.399743 7.001477 17 H 6.333290 7.701470 7.823748 8.441226 8.034147 18 H 4.825995 6.254672 6.442617 6.889602 6.714307 19 H 5.456293 6.687977 6.605751 7.470562 7.121776 20 H 5.006246 6.295282 6.628885 7.097072 6.345547 21 H 7.015970 8.169550 8.254654 9.088317 8.197864 22 H 6.337754 7.318913 7.195794 8.301775 7.396170 23 H 6.224530 7.168225 7.243431 8.160774 7.015851 11 12 13 14 15 11 O 0.000000 12 H 2.574041 0.000000 13 H 2.610391 1.767649 0.000000 14 H 4.501994 3.057463 2.528110 0.000000 15 H 4.534354 2.481581 3.064553 1.761187 0.000000 16 C 5.288657 2.808131 3.360768 3.477209 2.790379 17 H 6.245747 3.838878 4.218539 4.305700 3.766327 18 H 4.594133 2.279633 2.947464 3.842176 3.222059 19 H 5.554853 2.982499 3.964085 3.759101 2.566965 20 H 5.098110 3.224232 2.538905 2.475748 3.050166 21 H 7.281461 5.012571 4.860741 3.701214 3.756585 22 H 6.812204 4.478341 4.733435 3.067024 2.555458 23 H 6.732487 4.781958 4.362642 2.470160 3.073920 16 17 18 19 20 16 C 0.000000 17 H 1.092852 0.000000 18 H 1.091896 1.762714 0.000000 19 H 1.095054 1.767743 1.769619 0.000000 20 H 2.144276 2.518346 2.479064 3.058068 0.000000 21 H 2.752436 2.495107 3.736895 3.166314 2.487348 22 H 2.761698 3.037715 3.793459 2.608618 3.056403 23 H 3.469795 3.723471 4.331041 3.800127 2.495621 21 22 23 21 H 0.000000 22 H 1.768117 0.000000 23 H 1.769797 1.768979 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.518795 -0.960324 -0.145402 2 6 0 2.372204 0.031927 -0.325680 3 6 0 1.048217 -0.628194 0.065511 4 6 0 -0.152266 0.263381 -0.161939 5 8 0 -1.329187 -0.532962 0.104862 6 6 0 -2.502841 0.126399 -0.039067 7 6 0 -3.663518 -0.781327 0.260125 8 1 0 -3.574102 -1.172841 1.274242 9 1 0 -4.592551 -0.226850 0.153124 10 1 0 -3.652871 -1.629383 -0.425986 11 8 0 -2.580745 1.290918 -0.367750 12 1 0 -0.162867 1.130032 0.500391 13 1 0 -0.195572 0.624784 -1.193196 14 1 0 0.912746 -1.544739 -0.517814 15 1 0 1.085906 -0.922760 1.120764 16 6 0 2.639776 1.304122 0.478348 17 1 0 3.621440 1.716929 0.232886 18 1 0 1.897579 2.081279 0.284940 19 1 0 2.628107 1.083701 1.550925 20 1 0 2.314954 0.300527 -1.388523 21 1 0 4.470137 -0.524609 -0.460495 22 1 0 3.611968 -1.244959 0.907306 23 1 0 3.352373 -1.870658 -0.726829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2975266 0.6120658 0.5581412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4424910708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000002 0.000004 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) = -423.102373942 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11050806D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1742106519 words. Actual scratch disk usage= 1730323351 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934289538D-01 E2= -0.1867242104D+00 alpha-beta T2 = 0.3461256486D+00 E2= -0.1143267506D+01 beta-beta T2 = 0.5934289538D-01 E2= -0.1867242104D+00 ANorm= 0.1210293948D+01 E2 = -0.1516715927D+01 EUMP2 = -0.42461908986905D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=3.96D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.70D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.15D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=6.72D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.42D-07 Max=3.17D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.47D-08 Max=3.10D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.76D-09 Max=9.54D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.01D-09 Max=2.74D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.79D-10 Max=7.59D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.32D-10 Max=2.09D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.23D-11 Max=1.02D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.36D-11 Max=3.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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 -0.000003675 0.000002359 -0.000006183 2 6 -0.000006836 -0.000006308 0.000009015 3 6 0.000013222 -0.000000506 0.000007518 4 6 -0.000024207 0.000006435 -0.000001625 5 8 0.000018837 -0.000007333 -0.000016720 6 6 0.000004033 0.000000040 0.000011595 7 6 -0.000007554 -0.000003437 -0.000003783 8 1 0.000002326 0.000005236 0.000000250 9 1 0.000001111 -0.000000479 0.000004011 10 1 0.000003517 -0.000000811 -0.000004004 11 8 -0.000006582 0.000003791 0.000004997 12 1 -0.000001927 0.000001489 0.000001367 13 1 0.000001993 -0.000003115 -0.000000141 14 1 -0.000001330 -0.000001502 -0.000003849 15 1 0.000004459 0.000003222 -0.000000559 16 6 0.000003621 -0.000001785 -0.000004262 17 1 -0.000003889 0.000000157 -0.000003692 18 1 0.000001380 -0.000002006 0.000004865 19 1 0.000001538 0.000003669 -0.000001228 20 1 -0.000002423 -0.000000595 0.000000980 21 1 -0.000002669 -0.000000729 0.000001351 22 1 0.000001935 0.000004512 0.000000043 23 1 0.000003121 -0.000002303 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024207 RMS 0.000005907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014671 RMS 0.000003322 Search for a local minimum. Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.22D-08 DEPred=-8.23D-09 R= 1.48D+00 Trust test= 1.48D+00 RLast= 3.23D-03 DXMaxT set to 2.09D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00061 0.00175 0.00297 0.00321 0.00416 Eigenvalues --- 0.01124 0.02317 0.03593 0.03691 0.04791 Eigenvalues --- 0.04845 0.05018 0.05147 0.05367 0.05373 Eigenvalues --- 0.05411 0.05548 0.05575 0.05738 0.07185 Eigenvalues --- 0.07469 0.08478 0.11309 0.12434 0.13601 Eigenvalues --- 0.15730 0.15983 0.16000 0.16006 0.16023 Eigenvalues --- 0.16088 0.16332 0.16414 0.16594 0.17384 Eigenvalues --- 0.17896 0.22189 0.24160 0.24861 0.25071 Eigenvalues --- 0.28768 0.29489 0.29817 0.30996 0.31586 Eigenvalues --- 0.33293 0.33643 0.33849 0.33921 0.33936 Eigenvalues --- 0.34046 0.34097 0.34128 0.34174 0.34238 Eigenvalues --- 0.34265 0.34387 0.34664 0.34806 0.40043 Eigenvalues --- 0.48314 0.62448 0.98920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.88361456D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.01270 -2.83829 0.61489 0.20642 0.00428 Iteration 1 RMS(Cart)= 0.00107071 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 3 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 2.88562 0.00000 0.00000 0.00000 0.00000 2.88562 R2 2.06507 0.00000 0.00000 0.00000 0.00000 2.06506 R3 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R4 2.06531 0.00000 0.00000 -0.00001 -0.00001 2.06530 R5 2.89179 0.00001 -0.00002 0.00000 -0.00001 2.89178 R6 2.88859 0.00000 -0.00001 0.00000 0.00000 2.88858 R7 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 R8 2.85830 0.00000 0.00001 -0.00001 0.00000 2.85830 R9 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R10 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R11 2.73226 0.00001 -0.00005 0.00001 -0.00004 2.73222 R12 2.06134 0.00000 0.00001 0.00000 0.00001 2.06135 R13 2.06662 0.00000 0.00000 0.00000 -0.00001 2.06661 R14 2.55842 0.00001 -0.00003 0.00001 -0.00003 2.55840 R15 2.84129 0.00000 0.00000 0.00000 -0.00001 2.84128 R16 2.29133 0.00001 0.00003 -0.00001 0.00002 2.29135 R17 2.06120 0.00001 0.00001 0.00001 0.00002 2.06122 R18 2.05450 0.00000 0.00000 0.00000 -0.00001 2.05449 R19 2.06150 0.00000 -0.00002 -0.00001 -0.00003 2.06147 R20 2.06519 0.00001 0.00000 0.00000 -0.00001 2.06519 R21 2.06338 0.00000 0.00000 0.00000 -0.00001 2.06338 R22 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 A1 1.93966 0.00000 0.00003 -0.00001 0.00002 1.93968 A2 1.92460 0.00000 -0.00002 0.00001 -0.00001 1.92459 A3 1.94347 0.00000 0.00000 0.00000 0.00000 1.94346 A4 1.88275 0.00000 -0.00001 0.00000 0.00000 1.88274 A5 1.88733 0.00000 0.00000 0.00000 0.00000 1.88733 A6 1.88393 0.00000 0.00000 0.00000 0.00000 1.88392 A7 1.91683 0.00000 -0.00002 0.00000 -0.00002 1.91681 A8 1.92546 0.00000 -0.00001 0.00000 -0.00002 1.92545 A9 1.88858 0.00000 -0.00001 0.00001 0.00000 1.88858 A10 1.95628 0.00000 0.00001 0.00000 0.00001 1.95629 A11 1.88382 0.00000 0.00002 0.00000 0.00002 1.88383 A12 1.89100 0.00000 0.00001 0.00000 0.00001 1.89101 A13 1.97575 -0.00001 0.00004 -0.00001 0.00003 1.97578 A14 1.90920 0.00000 0.00001 -0.00001 0.00001 1.90920 A15 1.90948 0.00000 -0.00001 0.00001 0.00000 1.90947 A16 1.89139 0.00001 -0.00003 0.00001 -0.00002 1.89137 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.86730 0.00000 -0.00002 0.00001 -0.00001 1.86729 A19 1.86884 -0.00001 0.00001 0.00000 0.00001 1.86885 A20 1.96571 0.00000 -0.00002 0.00000 -0.00001 1.96569 A21 1.94768 0.00000 -0.00001 0.00001 0.00000 1.94768 A22 1.89403 0.00000 0.00001 0.00000 0.00000 1.89404 A23 1.90053 0.00000 0.00003 -0.00002 0.00002 1.90054 A24 1.88560 0.00000 -0.00002 0.00001 -0.00001 1.88559 A25 2.00181 -0.00001 0.00003 -0.00001 0.00002 2.00183 A26 1.93267 0.00000 0.00003 -0.00001 0.00002 1.93269 A27 2.15587 0.00000 -0.00001 0.00000 -0.00001 2.15586 A28 2.19465 0.00000 -0.00002 0.00001 -0.00001 2.19464 A29 1.91605 0.00000 -0.00012 -0.00004 -0.00016 1.91589 A30 1.90940 0.00000 -0.00001 0.00000 -0.00001 1.90939 A31 1.91414 0.00000 0.00010 0.00005 0.00015 1.91429 A32 1.92263 0.00000 -0.00009 -0.00004 -0.00013 1.92250 A33 1.88065 0.00000 0.00001 -0.00001 0.00001 1.88065 A34 1.92081 0.00000 0.00011 0.00004 0.00014 1.92096 A35 1.93208 0.00000 0.00001 0.00000 0.00000 1.93208 A36 1.96083 0.00000 0.00002 0.00000 0.00002 1.96085 A37 1.92390 0.00000 -0.00003 0.00001 -0.00002 1.92388 A38 1.87752 0.00000 0.00000 0.00000 -0.00001 1.87751 A39 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A40 1.88548 0.00000 0.00000 0.00000 0.00000 1.88549 D1 3.09831 0.00000 0.00006 -0.00001 0.00004 3.09836 D2 -1.02000 0.00000 0.00005 -0.00002 0.00003 -1.01996 D3 1.04593 0.00000 0.00005 -0.00002 0.00004 1.04597 D4 -1.09792 0.00000 0.00005 -0.00001 0.00004 -1.09787 D5 1.06696 0.00000 0.00005 -0.00002 0.00003 1.06699 D6 3.13289 0.00000 0.00005 -0.00001 0.00004 3.13293 D7 0.99298 0.00000 0.00004 -0.00001 0.00004 0.99302 D8 -3.12533 0.00000 0.00004 -0.00001 0.00003 -3.12530 D9 -1.05940 0.00000 0.00004 -0.00001 0.00003 -1.05937 D10 -3.08221 0.00000 0.00016 -0.00008 0.00008 -3.08214 D11 -0.97118 0.00000 0.00016 -0.00008 0.00007 -0.97111 D12 1.06904 0.00000 0.00014 -0.00008 0.00006 1.06910 D13 1.05415 0.00000 0.00017 -0.00007 0.00010 1.05425 D14 -3.11800 0.00000 0.00018 -0.00008 0.00010 -3.11791 D15 -1.07778 0.00000 0.00015 -0.00007 0.00009 -1.07770 D16 -1.02687 0.00000 0.00014 -0.00007 0.00007 -1.02680 D17 1.08416 0.00000 0.00014 -0.00007 0.00007 1.08423 D18 3.12438 0.00000 0.00012 -0.00007 0.00006 3.12444 D19 0.92882 0.00000 0.00003 -0.00005 -0.00002 0.92880 D20 3.02821 0.00000 0.00004 -0.00006 -0.00001 3.02820 D21 -1.15113 0.00000 0.00004 -0.00005 -0.00001 -1.15113 D22 3.07076 0.00000 0.00001 -0.00006 -0.00005 3.07071 D23 -1.11303 0.00000 0.00002 -0.00006 -0.00004 -1.11307 D24 0.99081 0.00000 0.00002 -0.00006 -0.00004 0.99078 D25 -1.13563 0.00000 0.00005 -0.00006 -0.00001 -1.13564 D26 0.96376 0.00000 0.00006 -0.00007 -0.00001 0.96376 D27 3.06761 0.00000 0.00006 -0.00006 0.00000 3.06761 D28 3.03214 0.00000 0.00026 -0.00005 0.00022 3.03235 D29 -1.17041 0.00000 0.00026 -0.00005 0.00022 -1.17020 D30 0.95397 0.00000 0.00022 -0.00003 0.00019 0.95416 D31 0.91107 0.00000 0.00024 -0.00003 0.00020 0.91127 D32 2.99171 0.00000 0.00024 -0.00004 0.00020 2.99191 D33 -1.16709 0.00000 0.00020 -0.00002 0.00018 -1.16692 D34 -1.11804 0.00000 0.00028 -0.00004 0.00023 -1.11781 D35 0.96259 0.00000 0.00028 -0.00005 0.00023 0.96282 D36 3.08698 0.00000 0.00024 -0.00003 0.00021 3.08719 D37 3.12897 0.00000 0.00055 0.00001 0.00057 3.12953 D38 1.00268 0.00000 0.00056 0.00001 0.00058 1.00326 D39 -1.04585 0.00000 0.00056 0.00001 0.00058 -1.04528 D40 -3.14053 0.00000 0.00015 0.00010 0.00025 -3.14028 D41 0.00285 0.00000 -0.00002 0.00006 0.00005 0.00290 D42 1.01473 0.00000 0.00187 0.00080 0.00267 1.01740 D43 3.12646 0.00000 0.00168 0.00073 0.00241 3.12886 D44 -1.04843 0.00000 0.00187 0.00080 0.00267 -1.04576 D45 -2.12870 0.00000 0.00204 0.00084 0.00288 -2.12582 D46 -0.01697 0.00000 0.00185 0.00077 0.00262 -0.01435 D47 2.09133 0.00000 0.00204 0.00084 0.00288 2.09421 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005120 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-7.488188D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001771 0.012806 0.015145 2 6 0 0.014493 -0.026232 1.541597 3 6 0 1.457911 -0.004233 2.049305 4 6 0 1.562430 -0.123128 3.553546 5 8 0 2.967622 -0.238749 3.873693 6 6 0 3.240030 -0.340144 5.195968 7 6 0 4.721365 -0.453511 5.427128 8 1 0 5.228050 0.416062 5.006595 9 1 0 4.916186 -0.520588 6.494616 10 1 0 5.105544 -1.339767 4.920191 11 8 0 2.386753 -0.339051 6.057448 12 1 0 1.159371 0.747659 4.072348 13 1 0 1.040624 -1.009775 3.924418 14 1 0 2.014511 -0.832156 1.598288 15 1 0 1.944124 0.923078 1.724589 16 6 0 -0.812028 1.127651 2.109003 17 1 0 -1.816040 1.132437 1.677428 18 1 0 -0.919801 1.066979 3.193868 19 1 0 -0.339765 2.085882 1.868372 20 1 0 -0.443048 -0.970435 1.864389 21 1 0 -1.018427 -0.046096 -0.372030 22 1 0 0.443907 0.947390 -0.343967 23 1 0 0.574924 -0.815532 -0.408891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527004 0.000000 3 C 2.501688 1.530264 0.000000 4 C 3.869679 2.540362 1.512548 0.000000 5 O 4.873186 3.768927 2.379625 1.445831 0.000000 6 C 6.119789 4.884369 3.631841 2.357750 1.353845 7 C 7.195941 6.118379 4.718227 3.687591 2.352636 8 H 7.238175 6.275589 4.810006 3.979805 2.611854 9 H 8.149818 6.985942 5.655712 4.478342 3.278044 10 H 7.206762 6.249726 4.830203 3.987679 2.622614 11 O 6.505488 5.110616 4.127961 2.644931 2.261914 12 H 4.282633 2.883462 2.178800 1.090817 2.069357 13 H 4.172206 2.774552 2.168246 1.093604 2.076144 14 H 2.696557 2.157035 1.094840 2.128411 2.537326 15 H 2.742905 2.158275 1.096244 2.141336 2.648781 16 C 2.507866 1.528572 2.537194 3.047820 4.389412 17 H 2.705770 2.170671 3.485551 4.063289 5.439407 18 H 3.473450 2.190437 2.847988 2.776183 4.156819 19 H 2.801560 2.166403 2.762780 3.367177 4.512652 20 H 2.141105 1.097752 2.140417 2.755562 4.025585 21 H 1.092785 2.174692 3.463649 4.698607 5.826823 22 H 1.094483 2.165106 2.767949 4.193771 5.056157 23 H 1.092911 2.177494 2.735069 4.141920 4.939454 6 7 8 9 10 6 C 0.000000 7 C 1.503542 0.000000 8 H 2.135400 1.090750 0.000000 9 H 2.128038 1.087192 1.785715 0.000000 10 H 2.134348 1.090884 1.762217 1.784860 0.000000 11 O 1.212531 2.420912 3.122091 2.573344 3.112332 12 H 2.602879 3.995753 4.187711 4.646450 4.544058 13 H 2.627285 4.014401 4.553971 4.676024 4.198098 14 H 3.832398 4.704301 4.847828 5.700073 4.565873 15 H 3.914789 4.828753 4.670417 5.802627 5.032585 16 C 5.301222 6.642926 6.736835 7.400185 7.000613 17 H 6.333440 7.701502 7.824049 8.441603 8.033406 18 H 4.826240 6.254766 6.442495 6.890142 6.713970 19 H 5.456503 6.687921 6.605853 7.471334 7.120397 20 H 5.006171 6.295354 6.630021 7.096672 6.345172 21 H 7.015947 8.169543 8.256008 9.088212 8.196597 22 H 6.337738 7.318792 7.197142 8.301955 7.394140 23 H 6.224405 7.168204 7.245405 8.160390 7.014303 11 12 13 14 15 11 O 0.000000 12 H 2.574496 0.000000 13 H 2.609933 1.767642 0.000000 14 H 4.501758 3.057458 2.528020 0.000000 15 H 4.534596 2.481649 3.064552 1.761179 0.000000 16 C 5.289011 2.808119 3.361048 3.477211 2.790341 17 H 6.246065 3.838850 4.218835 4.305694 3.766283 18 H 4.594596 2.279616 2.947860 3.842235 3.222042 19 H 5.555408 2.982576 3.964327 3.759056 2.566892 20 H 5.097859 3.224077 2.539006 2.475788 3.050169 21 H 7.281433 5.012519 4.860847 3.701183 3.756570 22 H 6.812320 4.478350 4.733464 3.066910 2.555419 23 H 6.732258 4.781908 4.362588 2.470112 3.073957 16 17 18 19 20 16 C 0.000000 17 H 1.092849 0.000000 18 H 1.091892 1.762702 0.000000 19 H 1.095053 1.767740 1.769617 0.000000 20 H 2.144283 2.518358 2.479085 3.058064 0.000000 21 H 2.752419 2.495075 3.736882 3.166278 2.487375 22 H 2.761690 3.037702 3.793452 2.608591 3.056400 23 H 3.469782 3.723441 4.331041 3.800103 2.495609 21 22 23 21 H 0.000000 22 H 1.768113 0.000000 23 H 1.769790 1.768976 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.518741 -0.960323 -0.145783 2 6 0 2.372196 0.032057 -0.325662 3 6 0 1.048211 -0.628150 0.065360 4 6 0 -0.152290 0.263478 -0.161794 5 8 0 -1.329173 -0.532856 0.105088 6 6 0 -2.502856 0.126337 -0.039242 7 6 0 -3.663495 -0.781277 0.260412 8 1 0 -3.575377 -1.169998 1.275728 9 1 0 -4.592650 -0.227548 0.150685 10 1 0 -3.651358 -1.631168 -0.423377 11 8 0 -2.580813 1.290735 -0.368380 12 1 0 -0.162757 1.130045 0.500650 13 1 0 -0.195736 0.625022 -1.192991 14 1 0 0.912707 -1.544524 -0.518226 15 1 0 1.085923 -0.923035 1.120524 16 6 0 2.639888 1.303939 0.478821 17 1 0 3.621573 1.716761 0.233482 18 1 0 1.897755 2.081231 0.285735 19 1 0 2.628240 1.083108 1.551313 20 1 0 2.314922 0.301040 -1.388407 21 1 0 4.470108 -0.524551 -0.460718 22 1 0 3.611909 -1.245360 0.906816 23 1 0 3.352261 -1.870425 -0.727550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2975208 0.6120480 0.5581489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4425358377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -423.102375186 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11039663D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1742106519 words. Actual scratch disk usage= 1730323351 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934272426D-01 E2= -0.1867241132D+00 alpha-beta T2 = 0.3461245349D+00 E2= -0.1143266471D+01 beta-beta T2 = 0.5934272426D-01 E2= -0.1867241132D+00 ANorm= 0.1210293346D+01 E2 = -0.1516714698D+01 EUMP2 = -0.42461908988339D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=3.95D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.71D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.16D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=6.73D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.42D-07 Max=3.16D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.47D-08 Max=3.10D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.74D-09 Max=9.54D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.00D-09 Max=2.74D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.77D-10 Max=7.64D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.31D-10 Max=2.00D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=4.16D-11 Max=9.88D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 -0.000002556 0.000003496 -0.000005817 2 6 -0.000010695 -0.000008039 0.000006866 3 6 0.000020283 0.000000104 0.000009033 4 6 -0.000037605 0.000009815 -0.000003290 5 8 0.000029551 -0.000012984 -0.000024165 6 6 -0.000008230 0.000005489 0.000029414 7 6 -0.000009653 -0.000002270 -0.000005670 8 1 0.000003828 0.000005584 -0.000000850 9 1 0.000002495 -0.000000985 0.000006134 10 1 0.000005146 -0.000002485 -0.000004326 11 8 0.000002011 0.000001999 -0.000003778 12 1 -0.000001612 0.000001838 0.000002795 13 1 0.000001738 -0.000004353 -0.000000229 14 1 -0.000001639 -0.000001747 -0.000004928 15 1 0.000003680 0.000003810 -0.000000326 16 6 0.000005479 -0.000000697 -0.000005624 17 1 -0.000005321 -0.000000057 -0.000004875 18 1 0.000002582 -0.000002915 0.000007899 19 1 0.000000800 0.000004592 -0.000000765 20 1 -0.000002175 -0.000000293 0.000001442 21 1 -0.000004581 -0.000001005 0.000002125 22 1 0.000002089 0.000004742 -0.000000438 23 1 0.000004386 -0.000003639 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037605 RMS 0.000008992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024172 RMS 0.000004665 Search for a local minimum. Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.43D-08 DEPred=-7.49D-09 R= 1.91D+00 Trust test= 1.91D+00 RLast= 6.72D-03 DXMaxT set to 2.09D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00024 0.00176 0.00292 0.00303 0.00405 Eigenvalues --- 0.01273 0.02318 0.03583 0.03676 0.04791 Eigenvalues --- 0.04846 0.05049 0.05147 0.05358 0.05375 Eigenvalues --- 0.05411 0.05549 0.05575 0.05740 0.07167 Eigenvalues --- 0.07473 0.08485 0.11324 0.12408 0.13591 Eigenvalues --- 0.15813 0.15983 0.16000 0.16006 0.16019 Eigenvalues --- 0.16097 0.16374 0.16486 0.16629 0.17341 Eigenvalues --- 0.17942 0.22228 0.24185 0.24839 0.25112 Eigenvalues --- 0.28926 0.29377 0.29673 0.31034 0.31677 Eigenvalues --- 0.33283 0.33653 0.33850 0.33921 0.33934 Eigenvalues --- 0.34075 0.34105 0.34135 0.34175 0.34231 Eigenvalues --- 0.34280 0.34412 0.34678 0.34817 0.39269 Eigenvalues --- 0.48404 0.65551 1.00885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.27099208D-09. DidBck=F Rises=F RFO-DIIS coefs: 4.25511 -6.42305 3.59828 -0.10284 -0.32750 Iteration 1 RMS(Cart)= 0.00214640 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88562 0.00000 0.00003 -0.00002 0.00001 2.88563 R2 2.06506 0.00000 -0.00001 0.00001 0.00000 2.06506 R3 2.06827 0.00001 0.00001 0.00000 0.00000 2.06828 R4 2.06530 0.00001 -0.00001 0.00001 0.00000 2.06530 R5 2.89178 0.00001 -0.00001 0.00001 0.00001 2.89179 R6 2.88858 0.00000 0.00001 -0.00001 0.00000 2.88858 R7 2.07445 0.00000 0.00001 -0.00001 0.00000 2.07445 R8 2.85830 0.00000 -0.00002 0.00001 -0.00001 2.85829 R9 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R10 2.07160 0.00000 0.00001 0.00000 0.00001 2.07161 R11 2.73222 0.00002 0.00000 0.00002 0.00002 2.73224 R12 2.06135 0.00000 0.00000 0.00001 0.00001 2.06135 R13 2.06661 0.00000 -0.00002 0.00001 -0.00001 2.06660 R14 2.55840 0.00002 -0.00001 0.00001 0.00000 2.55840 R15 2.84128 0.00000 -0.00002 0.00002 -0.00001 2.84128 R16 2.29135 0.00000 0.00002 -0.00001 0.00001 2.29136 R17 2.06122 0.00001 0.00005 0.00001 0.00006 2.06128 R18 2.05449 0.00001 -0.00001 0.00001 0.00000 2.05450 R19 2.06147 0.00001 -0.00005 0.00000 -0.00005 2.06142 R20 2.06519 0.00001 0.00000 0.00001 0.00000 2.06519 R21 2.06338 0.00001 -0.00001 0.00001 0.00000 2.06338 R22 2.06935 0.00000 0.00001 0.00000 0.00000 2.06936 A1 1.93968 0.00000 -0.00001 0.00001 0.00000 1.93968 A2 1.92459 0.00000 -0.00001 -0.00001 -0.00002 1.92457 A3 1.94346 0.00000 0.00001 -0.00001 0.00000 1.94347 A4 1.88274 0.00000 0.00001 0.00000 0.00001 1.88275 A5 1.88733 0.00000 0.00001 0.00000 0.00001 1.88734 A6 1.88392 0.00000 0.00000 0.00000 0.00000 1.88393 A7 1.91681 0.00000 -0.00004 0.00002 -0.00002 1.91679 A8 1.92545 0.00000 -0.00004 0.00002 -0.00002 1.92542 A9 1.88858 0.00000 0.00002 -0.00002 0.00000 1.88858 A10 1.95629 0.00000 0.00002 -0.00001 0.00001 1.95630 A11 1.88383 0.00000 0.00002 0.00000 0.00002 1.88385 A12 1.89101 0.00000 0.00002 -0.00001 0.00001 1.89102 A13 1.97578 -0.00001 0.00001 -0.00001 0.00000 1.97579 A14 1.90920 0.00000 -0.00002 0.00001 -0.00001 1.90919 A15 1.90947 0.00001 0.00001 0.00000 0.00001 1.90948 A16 1.89137 0.00001 0.00001 0.00000 0.00001 1.89138 A17 1.90755 0.00000 -0.00001 0.00001 0.00000 1.90755 A18 1.86729 0.00000 0.00000 0.00000 0.00000 1.86729 A19 1.86885 -0.00001 -0.00002 0.00000 -0.00002 1.86883 A20 1.96569 0.00000 -0.00001 -0.00001 -0.00001 1.96568 A21 1.94768 0.00000 0.00003 -0.00001 0.00002 1.94770 A22 1.89404 0.00000 0.00000 0.00000 0.00000 1.89404 A23 1.90054 0.00000 -0.00002 0.00003 0.00000 1.90055 A24 1.88559 0.00000 0.00002 -0.00001 0.00001 1.88560 A25 2.00183 -0.00001 -0.00003 0.00002 -0.00001 2.00182 A26 1.93269 -0.00001 0.00000 0.00000 0.00000 1.93269 A27 2.15586 0.00000 -0.00001 0.00000 0.00000 2.15585 A28 2.19464 0.00001 0.00001 0.00000 0.00001 2.19464 A29 1.91589 0.00000 -0.00030 -0.00006 -0.00035 1.91553 A30 1.90939 0.00000 -0.00001 0.00001 0.00000 1.90939 A31 1.91429 0.00000 0.00030 0.00005 0.00035 1.91465 A32 1.92250 0.00000 -0.00025 -0.00005 -0.00030 1.92221 A33 1.88065 0.00000 -0.00001 0.00000 -0.00001 1.88064 A34 1.92096 0.00000 0.00026 0.00005 0.00031 1.92127 A35 1.93208 0.00000 -0.00001 0.00001 -0.00001 1.93207 A36 1.96085 -0.00001 0.00003 -0.00002 0.00001 1.96086 A37 1.92388 0.00000 -0.00001 0.00000 -0.00001 1.92387 A38 1.87751 0.00000 -0.00001 0.00001 0.00000 1.87752 A39 1.88137 0.00000 -0.00001 0.00000 0.00000 1.88136 A40 1.88549 0.00000 0.00001 0.00000 0.00001 1.88549 D1 3.09836 0.00000 -0.00008 0.00000 -0.00008 3.09828 D2 -1.01996 0.00000 -0.00012 0.00003 -0.00009 -1.02005 D3 1.04597 0.00000 -0.00010 0.00001 -0.00009 1.04588 D4 -1.09787 0.00000 -0.00008 0.00000 -0.00008 -1.09795 D5 1.06699 0.00000 -0.00012 0.00003 -0.00009 1.06690 D6 3.13293 0.00000 -0.00010 0.00001 -0.00009 3.13283 D7 0.99302 0.00000 -0.00008 0.00000 -0.00009 0.99293 D8 -3.12530 0.00000 -0.00012 0.00002 -0.00010 -3.12540 D9 -1.05937 0.00000 -0.00010 0.00000 -0.00010 -1.05947 D10 -3.08214 0.00000 -0.00002 0.00007 0.00005 -3.08208 D11 -0.97111 0.00000 -0.00001 0.00006 0.00006 -0.97105 D12 1.06910 0.00000 -0.00002 0.00007 0.00005 1.06915 D13 1.05425 0.00000 0.00005 0.00003 0.00009 1.05434 D14 -3.11791 0.00000 0.00007 0.00003 0.00009 -3.11781 D15 -1.07770 0.00000 0.00006 0.00003 0.00009 -1.07761 D16 -1.02680 0.00000 0.00000 0.00006 0.00006 -1.02674 D17 1.08423 0.00000 0.00002 0.00005 0.00007 1.08430 D18 3.12444 0.00000 0.00001 0.00005 0.00006 3.12450 D19 0.92880 0.00000 -0.00013 0.00009 -0.00004 0.92876 D20 3.02820 0.00000 -0.00013 0.00010 -0.00004 3.02816 D21 -1.15113 0.00000 -0.00011 0.00008 -0.00003 -1.15116 D22 3.07071 0.00000 -0.00020 0.00013 -0.00007 3.07064 D23 -1.11307 0.00000 -0.00020 0.00014 -0.00007 -1.11314 D24 0.99078 0.00000 -0.00018 0.00012 -0.00006 0.99072 D25 -1.13564 0.00000 -0.00015 0.00011 -0.00004 -1.13568 D26 0.96376 0.00000 -0.00015 0.00012 -0.00003 0.96372 D27 3.06761 0.00000 -0.00013 0.00010 -0.00002 3.06758 D28 3.03235 0.00000 0.00041 -0.00010 0.00031 3.03266 D29 -1.17020 0.00000 0.00039 -0.00010 0.00029 -1.16991 D30 0.95416 0.00000 0.00043 -0.00012 0.00031 0.95447 D31 0.91127 0.00000 0.00041 -0.00010 0.00031 0.91159 D32 2.99191 0.00000 0.00040 -0.00010 0.00030 2.99220 D33 -1.16692 0.00000 0.00043 -0.00012 0.00031 -1.16660 D34 -1.11781 0.00000 0.00042 -0.00010 0.00032 -1.11750 D35 0.96282 0.00000 0.00040 -0.00010 0.00030 0.96312 D36 3.08719 0.00000 0.00044 -0.00013 0.00031 3.08750 D37 3.12953 0.00000 0.00057 -0.00016 0.00041 3.12994 D38 1.00326 0.00000 0.00059 -0.00015 0.00044 1.00370 D39 -1.04528 0.00000 0.00058 -0.00015 0.00042 -1.04485 D40 -3.14028 0.00000 0.00057 0.00010 0.00067 -3.13961 D41 0.00290 0.00000 0.00020 0.00004 0.00024 0.00314 D42 1.01740 0.00000 0.00518 0.00097 0.00615 1.02355 D43 3.12886 0.00000 0.00469 0.00088 0.00556 3.13443 D44 -1.04576 0.00000 0.00519 0.00097 0.00617 -1.03959 D45 -2.12582 0.00000 0.00557 0.00102 0.00659 -2.11923 D46 -0.01435 0.00000 0.00507 0.00093 0.00600 -0.00835 D47 2.09421 0.00000 0.00558 0.00103 0.00660 2.10081 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010520 0.001800 NO RMS Displacement 0.002146 0.001200 NO Predicted change in Energy=-4.942108D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001525 0.012194 0.015278 2 6 0 0.014312 -0.026237 1.541751 3 6 0 1.457781 -0.004811 2.049349 4 6 0 1.562352 -0.123228 3.553617 5 8 0 2.967551 -0.239041 3.873703 6 6 0 3.239988 -0.340560 5.195962 7 6 0 4.721376 -0.453188 5.427123 8 1 0 5.226650 0.419914 5.012162 9 1 0 4.915833 -0.526062 6.494298 10 1 0 5.107452 -1.335573 4.914959 11 8 0 2.386715 -0.339664 6.057455 12 1 0 1.159517 0.747834 4.072142 13 1 0 1.040383 -1.009630 3.924828 14 1 0 2.013909 -0.833182 1.598572 15 1 0 1.944460 0.922133 1.724272 16 6 0 -0.811548 1.128341 2.108706 17 1 0 -1.815562 1.133517 1.677136 18 1 0 -0.919343 1.068172 3.193598 19 1 0 -0.338744 2.086206 1.867672 20 1 0 -0.443732 -0.970057 1.864954 21 1 0 -1.018721 -0.046392 -0.371818 22 1 0 0.444076 0.946437 -0.344214 23 1 0 0.574280 -0.816575 -0.408457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527011 0.000000 3 C 2.501682 1.530267 0.000000 4 C 3.869672 2.540363 1.512541 0.000000 5 O 4.873178 3.768939 2.379608 1.445839 0.000000 6 C 6.119768 4.884367 3.631826 2.357751 1.353845 7 C 7.195945 6.118403 4.718204 3.687591 2.352631 8 H 7.241341 6.277840 4.812798 3.981135 2.614162 9 H 8.149714 6.985876 5.655741 4.478361 3.278064 10 H 7.203737 6.247637 4.827292 3.986322 2.620262 11 O 6.505447 5.110589 4.127949 2.644924 2.261917 12 H 4.282552 2.883324 2.178790 1.090822 2.069368 13 H 4.172282 2.774696 2.168250 1.093599 2.076150 14 H 2.696510 2.157030 1.094842 2.128413 2.537451 15 H 2.742926 2.158285 1.096247 2.141330 2.648603 16 C 2.507850 1.528572 2.537204 3.047883 4.389365 17 H 2.705725 2.170667 3.485557 4.063360 5.439392 18 H 3.473443 2.190443 2.848037 2.776304 4.156837 19 H 2.801548 2.166400 2.762762 3.367221 4.512484 20 H 2.141114 1.097752 2.140433 2.755554 4.025706 21 H 1.092785 2.174698 3.463646 4.698605 5.826828 22 H 1.094485 2.165100 2.767962 4.193783 5.056096 23 H 1.092912 2.177501 2.735022 4.141866 4.939452 6 7 8 9 10 6 C 0.000000 7 C 1.503539 0.000000 8 H 2.135165 1.090781 0.000000 9 H 2.128038 1.087192 1.785555 0.000000 10 H 2.134580 1.090857 1.762212 1.785032 0.000000 11 O 1.212538 2.420919 3.120069 2.573328 3.114409 12 H 2.603063 3.995656 4.187212 4.647533 4.542809 13 H 2.627109 4.014502 4.555297 4.674947 4.198529 14 H 3.832384 4.704527 4.852273 5.699441 4.562985 15 H 3.914770 4.828445 4.672817 5.803403 5.028145 16 C 5.301298 6.642768 6.737340 7.400902 6.998605 17 H 6.333532 7.701402 7.824601 8.442211 8.031689 18 H 4.826389 6.254669 6.442100 6.890972 6.712923 19 H 5.456559 6.687527 6.605903 7.472630 7.117273 20 H 5.006164 6.295597 6.632509 7.095978 6.344429 21 H 7.015933 8.169572 8.258895 9.088045 8.194022 22 H 6.337747 7.318646 7.200070 8.302416 7.390098 23 H 6.224315 7.168294 7.249590 8.159749 7.011260 11 12 13 14 15 11 O 0.000000 12 H 2.574905 0.000000 13 H 2.609514 1.767646 0.000000 14 H 4.501576 3.057474 2.527916 0.000000 15 H 4.534777 2.481735 3.064558 1.761181 0.000000 16 C 5.289285 2.808017 3.361378 3.477213 2.790321 17 H 6.246326 3.838736 4.219197 4.305685 3.766254 18 H 4.594965 2.279499 2.948303 3.842294 3.222052 19 H 5.555831 2.982568 3.964604 3.759018 2.566836 20 H 5.097636 3.223854 2.539143 2.475822 3.050186 21 H 7.281384 5.012413 4.860957 3.701124 3.756604 22 H 6.812435 4.478336 4.733551 3.066894 2.555460 23 H 6.732042 4.781803 4.362555 2.470014 3.073927 16 17 18 19 20 16 C 0.000000 17 H 1.092852 0.000000 18 H 1.091893 1.762706 0.000000 19 H 1.095056 1.767742 1.769624 0.000000 20 H 2.144289 2.518375 2.479088 3.058066 0.000000 21 H 2.752438 2.495065 3.736886 3.166332 2.487351 22 H 2.761611 3.037568 3.793395 2.608508 3.056399 23 H 3.469773 3.723426 4.331049 3.800067 2.495656 21 22 23 21 H 0.000000 22 H 1.768120 0.000000 23 H 1.769796 1.768981 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.518741 -0.960227 -0.146106 2 6 0 2.372209 0.032248 -0.325595 3 6 0 1.048203 -0.628156 0.065036 4 6 0 -0.152298 0.263534 -0.161835 5 8 0 -1.329160 -0.532851 0.105029 6 6 0 -2.502869 0.126240 -0.039547 7 6 0 -3.663447 -0.781151 0.261004 8 1 0 -3.578095 -1.164008 1.278814 9 1 0 -4.592862 -0.229019 0.145566 10 1 0 -3.648183 -1.634883 -0.417875 11 8 0 -2.580868 1.290523 -0.369107 12 1 0 -0.162678 1.129972 0.500788 13 1 0 -0.195854 0.625278 -1.192953 14 1 0 0.912782 -1.544287 -0.518954 15 1 0 1.085828 -0.923494 1.120079 16 6 0 2.639877 1.303728 0.479530 17 1 0 3.621608 1.716621 0.234483 18 1 0 1.897799 2.081151 0.286756 19 1 0 2.628125 1.082369 1.551915 20 1 0 2.315012 0.301745 -1.388214 21 1 0 4.470119 -0.524339 -0.460845 22 1 0 3.611872 -1.245688 0.906384 23 1 0 3.352253 -1.870091 -0.728244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2974557 0.6120307 0.5581641 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4420921315 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000010 -0.000005 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) = -423.102374253 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11025520D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1742106519 words. Actual scratch disk usage= 1730323351 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934286031D-01 E2= -0.1867242022D+00 alpha-beta T2 = 0.3461254034D+00 E2= -0.1143267277D+01 beta-beta T2 = 0.5934286031D-01 E2= -0.1867242022D+00 ANorm= 0.1210293817D+01 E2 = -0.1516715682D+01 EUMP2 = -0.42461908993408D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=3.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.75D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=6.76D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.31D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.42D-07 Max=3.14D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.47D-08 Max=3.11D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.74D-09 Max=9.55D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.00D-09 Max=2.75D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.77D-10 Max=7.68D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.30D-10 Max=1.95D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=4.12D-11 Max=9.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 -0.000001275 0.000003429 -0.000002661 2 6 -0.000009483 -0.000006787 0.000001655 3 6 0.000017835 0.000000503 0.000006016 4 6 -0.000032324 0.000013082 -0.000002557 5 8 0.000025444 -0.000017265 -0.000021759 6 6 -0.000016339 0.000009595 0.000034675 7 6 -0.000006894 -0.000000313 -0.000005491 8 1 0.000003361 0.000003929 -0.000001028 9 1 0.000002545 -0.000001054 0.000005328 10 1 0.000004099 -0.000002644 -0.000002811 11 8 0.000009171 -0.000000145 -0.000010507 12 1 -0.000000162 0.000000238 0.000003774 13 1 0.000001343 -0.000004410 -0.000000948 14 1 -0.000000900 -0.000000825 -0.000003441 15 1 0.000001361 0.000002738 0.000000088 16 6 0.000004469 -0.000000097 -0.000004694 17 1 -0.000004107 -0.000000010 -0.000003648 18 1 0.000002544 -0.000002542 0.000006649 19 1 -0.000000095 0.000003314 -0.000000029 20 1 -0.000001328 -0.000000206 0.000001607 21 1 -0.000004062 -0.000000556 0.000001793 22 1 0.000001511 0.000003208 -0.000001314 23 1 0.000003286 -0.000003182 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034675 RMS 0.000008800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021062 RMS 0.000004330 Search for a local minimum. Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.07D-08 DEPred=-4.94D-09 R= 1.03D+01 Trust test= 1.03D+01 RLast= 1.52D-02 DXMaxT set to 2.09D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00014 0.00176 0.00283 0.00298 0.00402 Eigenvalues --- 0.01421 0.02329 0.03582 0.03696 0.04790 Eigenvalues --- 0.04847 0.05052 0.05154 0.05356 0.05378 Eigenvalues --- 0.05412 0.05552 0.05575 0.05724 0.07162 Eigenvalues --- 0.07473 0.08460 0.11340 0.12355 0.13577 Eigenvalues --- 0.15838 0.15985 0.16000 0.16006 0.16018 Eigenvalues --- 0.16097 0.16376 0.16503 0.16599 0.17339 Eigenvalues --- 0.17999 0.22300 0.24129 0.24821 0.25112 Eigenvalues --- 0.28351 0.29271 0.29579 0.31050 0.31707 Eigenvalues --- 0.33172 0.33659 0.33852 0.33922 0.33935 Eigenvalues --- 0.34087 0.34116 0.34144 0.34183 0.34230 Eigenvalues --- 0.34310 0.34406 0.34708 0.34819 0.37890 Eigenvalues --- 0.45127 0.57784 1.03160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.14300271D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.99030 -4.05257 0.79234 2.39684 -1.12691 Iteration 1 RMS(Cart)= 0.00184689 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88563 0.00000 0.00001 0.00000 0.00002 2.88565 R2 2.06506 0.00000 0.00001 0.00000 0.00001 2.06507 R3 2.06828 0.00000 0.00001 0.00000 0.00001 2.06828 R4 2.06530 0.00000 0.00001 0.00000 0.00001 2.06531 R5 2.89179 0.00001 0.00005 -0.00001 0.00004 2.89183 R6 2.88858 0.00000 -0.00001 0.00000 0.00000 2.88858 R7 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 R8 2.85829 0.00000 -0.00003 0.00001 -0.00001 2.85827 R9 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R10 2.07161 0.00000 0.00001 0.00000 0.00001 2.07161 R11 2.73224 0.00002 0.00013 -0.00004 0.00009 2.73233 R12 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R13 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 R14 2.55840 0.00002 0.00006 -0.00001 0.00005 2.55845 R15 2.84128 0.00000 0.00001 0.00000 0.00000 2.84128 R16 2.29136 -0.00001 -0.00003 0.00001 -0.00002 2.29134 R17 2.06128 0.00001 0.00007 0.00000 0.00007 2.06135 R18 2.05450 0.00001 0.00002 0.00000 0.00001 2.05451 R19 2.06142 0.00000 -0.00003 -0.00001 -0.00004 2.06138 R20 2.06519 0.00001 0.00002 -0.00001 0.00001 2.06520 R21 2.06338 0.00001 0.00002 0.00000 0.00001 2.06339 R22 2.06936 0.00000 0.00001 0.00000 0.00001 2.06936 A1 1.93968 0.00000 -0.00003 0.00001 -0.00003 1.93965 A2 1.92457 0.00000 0.00000 0.00000 0.00000 1.92457 A3 1.94347 0.00000 -0.00001 0.00001 0.00000 1.94346 A4 1.88275 0.00000 0.00002 -0.00001 0.00001 1.88276 A5 1.88734 0.00000 0.00002 0.00000 0.00001 1.88735 A6 1.88393 0.00000 0.00001 0.00000 0.00000 1.88393 A7 1.91679 0.00000 0.00002 0.00000 0.00002 1.91681 A8 1.92542 0.00000 -0.00002 0.00000 -0.00002 1.92541 A9 1.88858 0.00000 0.00002 0.00000 0.00001 1.88859 A10 1.95630 0.00000 -0.00001 0.00000 -0.00001 1.95630 A11 1.88385 0.00000 0.00000 0.00000 0.00000 1.88385 A12 1.89102 0.00000 -0.00001 0.00000 -0.00001 1.89101 A13 1.97579 -0.00001 -0.00006 0.00002 -0.00005 1.97574 A14 1.90919 0.00000 -0.00004 0.00001 -0.00002 1.90917 A15 1.90948 0.00000 0.00003 -0.00001 0.00001 1.90949 A16 1.89138 0.00001 0.00006 -0.00001 0.00005 1.89143 A17 1.90755 0.00000 -0.00001 0.00000 -0.00001 1.90754 A18 1.86729 0.00000 0.00002 -0.00001 0.00001 1.86730 A19 1.86883 0.00000 -0.00004 0.00002 -0.00003 1.86880 A20 1.96568 0.00000 0.00001 0.00002 0.00003 1.96571 A21 1.94770 0.00000 0.00003 -0.00001 0.00002 1.94772 A22 1.89404 0.00000 0.00000 0.00000 0.00000 1.89403 A23 1.90055 0.00000 -0.00003 -0.00002 -0.00005 1.90049 A24 1.88560 0.00000 0.00004 0.00000 0.00003 1.88563 A25 2.00182 -0.00001 -0.00005 -0.00001 -0.00006 2.00176 A26 1.93269 -0.00001 -0.00005 0.00001 -0.00004 1.93264 A27 2.15585 0.00000 0.00001 -0.00001 0.00001 2.15586 A28 2.19464 0.00000 0.00004 0.00000 0.00003 2.19468 A29 1.91553 0.00000 -0.00032 -0.00003 -0.00035 1.91518 A30 1.90939 0.00000 0.00003 -0.00001 0.00002 1.90941 A31 1.91465 0.00000 0.00035 0.00002 0.00037 1.91501 A32 1.92221 0.00000 -0.00029 -0.00002 -0.00031 1.92189 A33 1.88064 0.00000 -0.00004 0.00001 -0.00002 1.88062 A34 1.92127 0.00000 0.00027 0.00003 0.00030 1.92157 A35 1.93207 0.00000 -0.00001 0.00001 -0.00001 1.93207 A36 1.96086 -0.00001 -0.00004 0.00002 -0.00002 1.96083 A37 1.92387 0.00000 0.00003 -0.00001 0.00002 1.92389 A38 1.87752 0.00000 0.00002 -0.00001 0.00002 1.87753 A39 1.88136 0.00000 0.00000 0.00000 0.00000 1.88136 A40 1.88549 0.00000 0.00001 0.00000 0.00000 1.88549 D1 3.09828 0.00000 -0.00020 0.00010 -0.00010 3.09818 D2 -1.02005 0.00000 -0.00021 0.00010 -0.00010 -1.02016 D3 1.04588 0.00000 -0.00022 0.00011 -0.00012 1.04576 D4 -1.09795 0.00000 -0.00020 0.00009 -0.00010 -1.09805 D5 1.06690 0.00000 -0.00020 0.00010 -0.00010 1.06680 D6 3.13283 0.00000 -0.00022 0.00010 -0.00012 3.13272 D7 0.99293 0.00000 -0.00019 0.00010 -0.00010 0.99283 D8 -3.12540 0.00000 -0.00020 0.00010 -0.00010 -3.12550 D9 -1.05947 0.00000 -0.00022 0.00010 -0.00011 -1.05958 D10 -3.08208 0.00000 -0.00015 0.00001 -0.00014 -3.08222 D11 -0.97105 0.00000 -0.00014 0.00002 -0.00012 -0.97117 D12 1.06915 0.00000 -0.00012 0.00001 -0.00011 1.06904 D13 1.05434 0.00000 -0.00014 0.00001 -0.00013 1.05421 D14 -3.11781 0.00000 -0.00013 0.00002 -0.00011 -3.11792 D15 -1.07761 0.00000 -0.00011 0.00001 -0.00010 -1.07771 D16 -1.02674 0.00000 -0.00012 0.00000 -0.00011 -1.02685 D17 1.08430 0.00000 -0.00011 0.00001 -0.00009 1.08420 D18 3.12450 0.00000 -0.00009 0.00000 -0.00008 3.12441 D19 0.92876 0.00000 -0.00007 0.00002 -0.00005 0.92871 D20 3.02816 0.00000 -0.00008 0.00003 -0.00005 3.02811 D21 -1.15116 0.00000 -0.00008 0.00002 -0.00005 -1.15121 D22 3.07064 0.00000 -0.00006 0.00002 -0.00004 3.07060 D23 -1.11314 0.00000 -0.00007 0.00003 -0.00004 -1.11318 D24 0.99072 0.00000 -0.00007 0.00003 -0.00004 0.99068 D25 -1.13568 0.00000 -0.00007 0.00002 -0.00005 -1.13573 D26 0.96372 0.00000 -0.00008 0.00003 -0.00005 0.96367 D27 3.06758 0.00000 -0.00008 0.00002 -0.00005 3.06753 D28 3.03266 0.00000 -0.00001 0.00000 -0.00002 3.03264 D29 -1.16991 0.00000 -0.00004 0.00002 -0.00002 -1.16993 D30 0.95447 0.00000 0.00004 0.00002 0.00005 0.95452 D31 0.91159 0.00000 0.00003 -0.00003 0.00001 0.91159 D32 2.99220 0.00000 0.00000 0.00000 0.00000 2.99220 D33 -1.16660 0.00000 0.00008 0.00000 0.00008 -1.16653 D34 -1.11750 0.00000 -0.00002 -0.00001 -0.00004 -1.11753 D35 0.96312 0.00000 -0.00005 0.00001 -0.00004 0.96308 D36 3.08750 0.00000 0.00002 0.00001 0.00003 3.08753 D37 3.12994 -0.00001 -0.00050 -0.00028 -0.00078 3.12916 D38 1.00370 -0.00001 -0.00048 -0.00032 -0.00080 1.00290 D39 -1.04485 -0.00001 -0.00050 -0.00030 -0.00080 -1.04565 D40 -3.13961 0.00000 0.00073 0.00012 0.00086 -3.13876 D41 0.00314 0.00000 0.00038 0.00007 0.00045 0.00359 D42 1.02355 0.00000 0.00588 0.00046 0.00634 1.02989 D43 3.13443 0.00000 0.00534 0.00041 0.00575 3.14018 D44 -1.03959 0.00000 0.00591 0.00045 0.00636 -1.03323 D45 -2.11923 0.00000 0.00624 0.00052 0.00676 -2.11247 D46 -0.00835 0.00000 0.00570 0.00047 0.00617 -0.00218 D47 2.10081 0.00000 0.00627 0.00051 0.00678 2.10759 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009234 0.001800 NO RMS Displacement 0.001847 0.001200 NO Predicted change in Energy=-1.453584D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001268 0.011922 0.015301 2 6 0 0.014182 -0.026321 1.541786 3 6 0 1.457721 -0.005554 2.049279 4 6 0 1.562268 -0.123641 3.553567 5 8 0 2.967465 -0.240174 3.873614 6 6 0 3.239909 -0.340550 5.195987 7 6 0 4.721318 -0.452842 5.427189 8 1 0 5.225514 0.423202 5.017048 9 1 0 4.915455 -0.530675 6.494080 10 1 0 5.108924 -1.331919 4.910559 11 8 0 2.386673 -0.338597 6.057501 12 1 0 1.159957 0.747773 4.071906 13 1 0 1.039870 -1.009684 3.925037 14 1 0 2.013346 -0.834344 1.598648 15 1 0 1.944889 0.921051 1.723957 16 6 0 -0.811044 1.128754 2.108649 17 1 0 -1.815081 1.134402 1.677120 18 1 0 -0.918807 1.068744 3.193561 19 1 0 -0.337761 2.086356 1.867492 20 1 0 -0.444318 -0.969858 1.865168 21 1 0 -1.019052 -0.046305 -0.371665 22 1 0 0.444161 0.945946 -0.344352 23 1 0 0.573651 -0.817138 -0.408383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527019 0.000000 3 C 2.501725 1.530289 0.000000 4 C 3.869680 2.540336 1.512534 0.000000 5 O 4.873239 3.768957 2.379616 1.445887 0.000000 6 C 6.119848 4.884388 3.631830 2.357769 1.353873 7 C 7.196069 6.118448 4.718200 3.687605 2.352621 8 H 7.244265 6.279928 4.815366 3.982485 2.616543 9 H 8.149737 6.985847 5.655787 4.478410 3.278094 10 H 7.201223 6.245768 4.824671 3.984988 2.617825 11 O 6.505474 5.110568 4.127918 2.644907 2.261939 12 H 4.282532 2.883319 2.178803 1.090821 2.069406 13 H 4.172339 2.774694 2.168258 1.093600 2.076153 14 H 2.696592 2.157033 1.094843 2.128445 2.537489 15 H 2.742933 2.158316 1.096250 2.141320 2.648609 16 C 2.507842 1.528571 2.537218 3.047768 4.389327 17 H 2.705685 2.170668 3.485576 4.063276 5.439374 18 H 3.473435 2.190433 2.848049 2.776170 4.156783 19 H 2.801577 2.166415 2.762769 3.367053 4.512403 20 H 2.141132 1.097753 2.140451 2.755569 4.025737 21 H 1.092788 2.174688 3.463674 4.698579 5.826860 22 H 1.094489 2.165110 2.768054 4.193799 5.056202 23 H 1.092918 2.177511 2.735023 4.141902 4.939507 6 7 8 9 10 6 C 0.000000 7 C 1.503541 0.000000 8 H 2.134939 1.090817 0.000000 9 H 2.128061 1.087200 1.785397 0.000000 10 H 2.134830 1.090835 1.762209 1.785206 0.000000 11 O 1.212527 2.420933 3.117996 2.573370 3.116539 12 H 2.602731 3.995192 4.186573 4.648131 4.541233 13 H 2.627399 4.014921 4.556892 4.674354 4.199082 14 H 3.832642 4.704932 4.856429 5.699097 4.560586 15 H 3.914551 4.828050 4.674912 5.803950 5.024084 16 C 5.301013 6.642378 6.737702 7.401250 6.996544 17 H 6.333312 7.701096 7.825018 8.442494 8.029927 18 H 4.826049 6.254225 6.441624 6.891312 6.711543 19 H 5.456050 6.686797 6.605741 7.473315 7.114158 20 H 5.006388 6.295959 6.634905 7.095553 6.343815 21 H 7.015988 8.169690 8.261554 9.087983 8.191873 22 H 6.337716 7.318563 7.202722 8.302832 7.386662 23 H 6.224551 7.168664 7.253521 8.159492 7.008912 11 12 13 14 15 11 O 0.000000 12 H 2.574416 0.000000 13 H 2.609911 1.767667 0.000000 14 H 4.501834 3.057511 2.527941 0.000000 15 H 4.534477 2.481734 3.064563 1.761193 0.000000 16 C 5.288851 2.807912 3.361260 3.477216 2.790393 17 H 6.245975 3.838663 4.219122 4.305691 3.766309 18 H 4.594449 2.279424 2.948108 3.842266 3.222158 19 H 5.555098 2.982349 3.964445 3.759052 2.566910 20 H 5.097907 3.223918 2.539185 2.475784 3.050211 21 H 7.281385 5.012381 4.860958 3.701159 3.756641 22 H 6.812277 4.478277 4.733608 3.067087 2.555525 23 H 6.732288 4.781808 4.362678 2.470058 3.073836 16 17 18 19 20 16 C 0.000000 17 H 1.092859 0.000000 18 H 1.091901 1.762728 0.000000 19 H 1.095060 1.767748 1.769634 0.000000 20 H 2.144282 2.518386 2.479046 3.058072 0.000000 21 H 2.752451 2.495046 3.736873 3.166421 2.487306 22 H 2.761553 3.037440 3.793361 2.608484 3.056416 23 H 3.469773 3.723422 4.331048 3.800073 2.495720 21 22 23 21 H 0.000000 22 H 1.768135 0.000000 23 H 1.769812 1.768992 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.518899 -0.960020 -0.145675 2 6 0 2.372266 0.032290 -0.325505 3 6 0 1.048211 -0.628286 0.064754 4 6 0 -0.152270 0.263363 -0.162324 5 8 0 -1.329176 -0.533171 0.104160 6 6 0 -2.502851 0.126189 -0.039736 7 6 0 -3.663411 -0.781004 0.261494 8 1 0 -3.580612 -1.158602 1.281517 9 1 0 -4.593043 -0.230318 0.140940 10 1 0 -3.645338 -1.638162 -0.412949 11 8 0 -2.580785 1.290592 -0.368846 12 1 0 -0.162898 1.129730 0.500388 13 1 0 -0.195637 0.625178 -1.193425 14 1 0 0.913041 -1.544375 -0.519362 15 1 0 1.085593 -0.923711 1.119785 16 6 0 2.639536 1.303807 0.479692 17 1 0 3.621310 1.716801 0.234954 18 1 0 1.897420 2.081139 0.286652 19 1 0 2.627462 1.082476 1.552083 20 1 0 2.315332 0.301787 -1.388139 21 1 0 4.470276 -0.524003 -0.460249 22 1 0 3.611836 -1.245375 0.906866 23 1 0 3.352661 -1.869960 -0.727776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2973653 0.6120438 0.5581741 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4418421154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 0.000018 -0.000014 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) = -423.102370683 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11021311D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 1742106519 words. Actual scratch disk usage= 1730323351 words. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934336074D-01 E2= -0.1867245139D+00 alpha-beta T2 = 0.3461285829D+00 E2= -0.1143270264D+01 beta-beta T2 = 0.5934336074D-01 E2= -0.1867245139D+00 ANorm= 0.1210295544D+01 E2 = -0.1516719292D+01 EUMP2 = -0.42461908997458D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=3.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.77D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.18D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=6.78D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.31D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=4.32D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.43D-07 Max=3.12D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.47D-08 Max=3.13D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.76D-09 Max=9.58D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.00D-09 Max=2.75D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.78D-10 Max=7.63D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.32D-10 Max=2.10D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.22D-11 Max=1.03D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.36D-11 Max=3.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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 0.000000826 0.000000321 0.000001629 2 6 -0.000001471 -0.000001478 -0.000001541 3 6 0.000001034 0.000000761 -0.000000317 4 6 -0.000001474 0.000006651 0.000000183 5 8 0.000001207 -0.000008394 -0.000003809 6 6 -0.000003102 0.000005292 0.000006961 7 6 -0.000000267 0.000000373 -0.000000991 8 1 0.000000226 0.000000391 0.000000124 9 1 0.000000536 -0.000000303 0.000000824 10 1 0.000000436 -0.000000432 -0.000000081 11 8 0.000003126 -0.000000772 -0.000002698 12 1 -0.000000241 -0.000001474 0.000000977 13 1 -0.000001727 -0.000001709 -0.000001535 14 1 0.000000552 0.000000288 0.000000005 15 1 -0.000000678 0.000000556 -0.000000004 16 6 0.000000852 0.000000302 -0.000000621 17 1 -0.000000392 -0.000000001 -0.000000452 18 1 0.000000739 -0.000000484 0.000001174 19 1 -0.000000203 0.000000558 0.000000232 20 1 0.000000274 -0.000000017 0.000000162 21 1 -0.000000787 -0.000000105 0.000000372 22 1 0.000000054 0.000000129 -0.000000362 23 1 0.000000481 -0.000000454 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008394 RMS 0.000001977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004119 RMS 0.000001005 Search for a local minimum. Step number 13 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.05D-08 DEPred=-1.45D-08 R= 2.79D+00 Trust test= 2.79D+00 RLast= 1.57D-02 DXMaxT set to 2.09D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00015 0.00177 0.00285 0.00297 0.00400 Eigenvalues --- 0.00914 0.02288 0.03588 0.03709 0.04793 Eigenvalues --- 0.04847 0.05007 0.05157 0.05349 0.05380 Eigenvalues --- 0.05416 0.05555 0.05572 0.05676 0.07165 Eigenvalues --- 0.07473 0.08428 0.11319 0.12303 0.13579 Eigenvalues --- 0.15866 0.15983 0.16000 0.16006 0.16017 Eigenvalues --- 0.16093 0.16317 0.16438 0.16559 0.17360 Eigenvalues --- 0.17969 0.22234 0.23874 0.24811 0.25040 Eigenvalues --- 0.26820 0.29312 0.29566 0.31037 0.31693 Eigenvalues --- 0.32840 0.33666 0.33854 0.33922 0.33934 Eigenvalues --- 0.34090 0.34111 0.34140 0.34196 0.34232 Eigenvalues --- 0.34327 0.34388 0.34747 0.34842 0.36275 Eigenvalues --- 0.41775 0.54064 1.01071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.69162706D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.65508 -1.06750 -0.07184 1.19760 -0.71334 Iteration 1 RMS(Cart)= 0.00029885 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88565 0.00000 0.00000 0.00000 -0.00001 2.88564 R2 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R3 2.06828 0.00000 0.00000 0.00000 0.00000 2.06829 R4 2.06531 0.00000 0.00000 0.00000 0.00000 2.06532 R5 2.89183 0.00000 0.00002 -0.00001 0.00000 2.89183 R6 2.88858 0.00000 0.00000 0.00000 0.00000 2.88858 R7 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 R8 2.85827 0.00000 0.00000 -0.00001 0.00000 2.85827 R9 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R10 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R11 2.73233 0.00000 0.00003 -0.00001 0.00002 2.73235 R12 2.06135 0.00000 0.00000 0.00000 -0.00001 2.06135 R13 2.06660 0.00000 0.00000 0.00000 0.00001 2.06661 R14 2.55845 0.00000 0.00002 0.00000 0.00002 2.55847 R15 2.84128 0.00000 0.00001 0.00000 0.00000 2.84129 R16 2.29134 0.00000 -0.00002 0.00001 -0.00001 2.29133 R17 2.06135 0.00000 0.00001 0.00000 0.00001 2.06136 R18 2.05451 0.00000 0.00001 0.00000 0.00000 2.05451 R19 2.06138 0.00000 -0.00001 0.00000 -0.00001 2.06137 R20 2.06520 0.00000 0.00000 0.00000 0.00000 2.06521 R21 2.06339 0.00000 0.00001 0.00000 0.00000 2.06340 R22 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A1 1.93965 0.00000 -0.00001 0.00000 -0.00001 1.93964 A2 1.92457 0.00000 0.00001 0.00000 0.00001 1.92458 A3 1.94346 0.00000 0.00000 0.00000 0.00000 1.94346 A4 1.88276 0.00000 0.00000 0.00000 0.00000 1.88276 A5 1.88735 0.00000 0.00000 0.00000 0.00000 1.88735 A6 1.88393 0.00000 0.00000 0.00000 0.00000 1.88393 A7 1.91681 0.00000 0.00002 -0.00001 0.00001 1.91682 A8 1.92541 0.00000 0.00001 0.00000 0.00001 1.92542 A9 1.88859 0.00000 0.00000 0.00000 0.00000 1.88860 A10 1.95630 0.00000 -0.00001 -0.00001 -0.00001 1.95628 A11 1.88385 0.00000 -0.00002 0.00001 -0.00001 1.88384 A12 1.89101 0.00000 -0.00001 0.00001 0.00000 1.89101 A13 1.97574 0.00000 -0.00002 0.00000 -0.00002 1.97572 A14 1.90917 0.00000 0.00000 0.00000 0.00000 1.90917 A15 1.90949 0.00000 0.00000 0.00001 0.00001 1.90950 A16 1.89143 0.00000 0.00001 -0.00001 0.00001 1.89144 A17 1.90754 0.00000 0.00000 0.00000 0.00001 1.90755 A18 1.86730 0.00000 0.00001 0.00000 0.00001 1.86731 A19 1.86880 0.00000 0.00000 0.00000 0.00000 1.86880 A20 1.96571 0.00000 0.00002 0.00000 0.00002 1.96573 A21 1.94772 0.00000 0.00000 -0.00002 -0.00002 1.94770 A22 1.89403 0.00000 -0.00001 0.00002 0.00002 1.89405 A23 1.90049 0.00000 -0.00003 0.00001 -0.00001 1.90048 A24 1.88563 0.00000 0.00001 -0.00001 0.00000 1.88563 A25 2.00176 0.00000 -0.00002 0.00002 0.00000 2.00176 A26 1.93264 0.00000 -0.00002 0.00001 -0.00001 1.93263 A27 2.15586 0.00000 0.00001 0.00000 0.00001 2.15587 A28 2.19468 0.00000 0.00001 -0.00001 0.00001 2.19469 A29 1.91518 0.00000 -0.00007 0.00000 -0.00007 1.91511 A30 1.90941 0.00000 0.00001 0.00000 0.00001 1.90942 A31 1.91501 0.00000 0.00007 0.00000 0.00007 1.91508 A32 1.92189 0.00000 -0.00006 0.00000 -0.00006 1.92183 A33 1.88062 0.00000 0.00000 0.00000 0.00000 1.88062 A34 1.92157 0.00000 0.00005 0.00000 0.00006 1.92162 A35 1.93207 0.00000 0.00000 0.00000 0.00000 1.93207 A36 1.96083 0.00000 -0.00002 0.00000 -0.00001 1.96082 A37 1.92389 0.00000 0.00001 0.00000 0.00001 1.92390 A38 1.87753 0.00000 0.00001 0.00000 0.00001 1.87754 A39 1.88136 0.00000 0.00000 0.00000 0.00000 1.88136 A40 1.88549 0.00000 0.00000 0.00000 0.00000 1.88549 D1 3.09818 0.00000 0.00001 -0.00003 -0.00002 3.09816 D2 -1.02016 0.00000 0.00003 -0.00005 -0.00002 -1.02018 D3 1.04576 0.00000 0.00002 -0.00004 -0.00002 1.04575 D4 -1.09805 0.00000 0.00001 -0.00003 -0.00002 -1.09807 D5 1.06680 0.00000 0.00003 -0.00005 -0.00002 1.06677 D6 3.13272 0.00000 0.00002 -0.00004 -0.00002 3.13270 D7 0.99283 0.00000 0.00002 -0.00003 -0.00002 0.99282 D8 -3.12550 0.00000 0.00004 -0.00005 -0.00002 -3.12552 D9 -1.05958 0.00000 0.00003 -0.00004 -0.00001 -1.05959 D10 -3.08222 0.00000 -0.00008 0.00003 -0.00004 -3.08226 D11 -0.97117 0.00000 -0.00007 0.00003 -0.00005 -0.97122 D12 1.06904 0.00000 -0.00006 0.00003 -0.00004 1.06901 D13 1.05421 0.00000 -0.00010 0.00005 -0.00005 1.05416 D14 -3.11792 0.00000 -0.00010 0.00004 -0.00006 -3.11798 D15 -1.07771 0.00000 -0.00009 0.00005 -0.00005 -1.07776 D16 -1.02685 0.00000 -0.00007 0.00004 -0.00004 -1.02689 D17 1.08420 0.00000 -0.00007 0.00003 -0.00004 1.08416 D18 3.12441 0.00000 -0.00006 0.00003 -0.00003 3.12438 D19 0.92871 0.00000 0.00002 0.00000 0.00002 0.92873 D20 3.02811 0.00000 0.00002 0.00001 0.00002 3.02813 D21 -1.15121 0.00000 0.00001 0.00001 0.00001 -1.15120 D22 3.07060 0.00000 0.00005 -0.00002 0.00003 3.07063 D23 -1.11318 0.00000 0.00005 -0.00002 0.00003 -1.11315 D24 0.99068 0.00000 0.00004 -0.00002 0.00002 0.99070 D25 -1.13573 0.00000 0.00002 -0.00001 0.00001 -1.13572 D26 0.96367 0.00000 0.00002 -0.00001 0.00001 0.96368 D27 3.06753 0.00000 0.00001 -0.00001 0.00000 3.06753 D28 3.03264 0.00000 -0.00022 -0.00003 -0.00025 3.03239 D29 -1.16993 0.00000 -0.00021 -0.00001 -0.00022 -1.17015 D30 0.95452 0.00000 -0.00019 -0.00004 -0.00022 0.95430 D31 0.91159 0.00000 -0.00021 -0.00003 -0.00024 0.91135 D32 2.99220 0.00000 -0.00020 -0.00001 -0.00021 2.99199 D33 -1.16653 0.00000 -0.00018 -0.00003 -0.00021 -1.16674 D34 -1.11753 0.00000 -0.00023 -0.00003 -0.00026 -1.11779 D35 0.96308 0.00000 -0.00022 0.00000 -0.00023 0.96285 D36 3.08753 0.00000 -0.00020 -0.00003 -0.00023 3.08731 D37 3.12916 0.00000 -0.00058 -0.00008 -0.00066 3.12850 D38 1.00290 0.00000 -0.00061 -0.00008 -0.00069 1.00221 D39 -1.04565 0.00000 -0.00060 -0.00010 -0.00070 -1.04635 D40 -3.13876 0.00000 0.00022 0.00003 0.00025 -3.13851 D41 0.00359 0.00000 0.00016 0.00002 0.00018 0.00377 D42 1.02989 0.00000 0.00121 0.00007 0.00128 1.03117 D43 3.14018 0.00000 0.00110 0.00006 0.00116 3.14134 D44 -1.03323 0.00000 0.00122 0.00006 0.00128 -1.03195 D45 -2.11247 0.00000 0.00127 0.00008 0.00135 -2.11112 D46 -0.00218 0.00000 0.00116 0.00007 0.00123 -0.00095 D47 2.10759 0.00000 0.00128 0.00007 0.00135 2.10894 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001727 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.281219D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.527 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5286 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0978 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5125 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4459 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0936 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3539 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5035 -DE/DX = 0.0 ! ! R16 R(6,11) 1.2125 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0908 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0872 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0929 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0919 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.1338 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.2696 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.3523 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.8744 -DE/DX = 0.0 ! ! A5 A(21,1,23) 108.1374 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.9414 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8253 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.3177 -DE/DX = 0.0 ! ! A9 A(1,2,20) 108.2085 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.0876 -DE/DX = 0.0 ! ! A11 A(3,2,20) 107.9366 -DE/DX = 0.0 ! ! A12 A(16,2,20) 108.3467 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2016 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.3874 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.4059 -DE/DX = 0.0 ! ! A16 A(4,3,14) 108.3712 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.294 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.9884 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.0742 -DE/DX = 0.0 ! ! A20 A(3,4,12) 112.627 -DE/DX = 0.0 ! ! A21 A(3,4,13) 111.5961 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.5202 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.8902 -DE/DX = 0.0 ! ! A24 A(12,4,13) 108.0386 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.6923 -DE/DX = 0.0 ! ! A26 A(5,6,7) 110.7323 -DE/DX = 0.0 ! ! A27 A(5,6,11) 123.5219 -DE/DX = 0.0 ! ! A28 A(7,6,11) 125.7458 -DE/DX = 0.0 ! ! A29 A(6,7,8) 109.7318 -DE/DX = 0.0 ! ! A30 A(6,7,9) 109.4013 -DE/DX = 0.0 ! ! A31 A(6,7,10) 109.7221 -DE/DX = 0.0 ! ! A32 A(8,7,9) 110.1164 -DE/DX = 0.0 ! ! A33 A(8,7,10) 107.7516 -DE/DX = 0.0 ! ! A34 A(9,7,10) 110.0976 -DE/DX = 0.0 ! ! A35 A(2,16,17) 110.6993 -DE/DX = 0.0 ! ! A36 A(2,16,18) 112.3475 -DE/DX = 0.0 ! ! A37 A(2,16,19) 110.2309 -DE/DX = 0.0 ! ! A38 A(17,16,18) 107.5746 -DE/DX = 0.0 ! ! A39 A(17,16,19) 107.7939 -DE/DX = 0.0 ! ! A40 A(18,16,19) 108.0308 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 177.5127 -DE/DX = 0.0 ! ! D2 D(21,1,2,16) -58.4507 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) 59.9178 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) -62.9137 -DE/DX = 0.0 ! ! D5 D(22,1,2,16) 61.1229 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) 179.4915 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 56.8852 -DE/DX = 0.0 ! ! D8 D(23,1,2,16) -179.0782 -DE/DX = 0.0 ! ! D9 D(23,1,2,20) -60.7096 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.5984 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -55.6439 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 61.2517 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 60.4017 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) -178.6438 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -61.7482 -DE/DX = 0.0 ! ! D16 D(20,2,3,4) -58.8343 -DE/DX = 0.0 ! ! D17 D(20,2,3,14) 62.1202 -DE/DX = 0.0 ! ! D18 D(20,2,3,15) 179.0157 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) 53.2111 -DE/DX = 0.0 ! ! D20 D(1,2,16,18) 173.498 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -65.9597 -DE/DX = 0.0 ! ! D22 D(3,2,16,17) 175.9325 -DE/DX = 0.0 ! ! D23 D(3,2,16,18) -63.7806 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 56.7616 -DE/DX = 0.0 ! ! D25 D(20,2,16,17) -65.0727 -DE/DX = 0.0 ! ! D26 D(20,2,16,18) 55.2142 -DE/DX = 0.0 ! ! D27 D(20,2,16,19) 175.7564 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 173.7576 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) -67.0321 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 54.6902 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 52.2303 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) 171.4406 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -66.8371 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) -64.0299 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) 55.1804 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) 176.9027 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 179.2879 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) 57.4619 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -59.9116 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -179.8374 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) 0.2056 -DE/DX = 0.0 ! ! D42 D(5,6,7,8) 59.0085 -DE/DX = 0.0 ! ! D43 D(5,6,7,9) 179.919 -DE/DX = 0.0 ! ! D44 D(5,6,7,10) -59.1996 -DE/DX = 0.0 ! ! D45 D(11,6,7,8) -121.0357 -DE/DX = 0.0 ! ! D46 D(11,6,7,9) -0.1251 -DE/DX = 0.0 ! ! D47 D(11,6,7,10) 120.7562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001268 0.011922 0.015301 2 6 0 0.014182 -0.026321 1.541786 3 6 0 1.457721 -0.005554 2.049279 4 6 0 1.562268 -0.123641 3.553567 5 8 0 2.967465 -0.240174 3.873614 6 6 0 3.239909 -0.340550 5.195987 7 6 0 4.721318 -0.452842 5.427189 8 1 0 5.225514 0.423202 5.017048 9 1 0 4.915455 -0.530675 6.494080 10 1 0 5.108924 -1.331919 4.910559 11 8 0 2.386673 -0.338597 6.057501 12 1 0 1.159957 0.747773 4.071906 13 1 0 1.039870 -1.009684 3.925037 14 1 0 2.013346 -0.834344 1.598648 15 1 0 1.944889 0.921051 1.723957 16 6 0 -0.811044 1.128754 2.108649 17 1 0 -1.815081 1.134402 1.677120 18 1 0 -0.918807 1.068744 3.193561 19 1 0 -0.337761 2.086356 1.867492 20 1 0 -0.444318 -0.969858 1.865168 21 1 0 -1.019052 -0.046305 -0.371665 22 1 0 0.444161 0.945946 -0.344352 23 1 0 0.573651 -0.817138 -0.408383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527019 0.000000 3 C 2.501725 1.530289 0.000000 4 C 3.869680 2.540336 1.512534 0.000000 5 O 4.873239 3.768957 2.379616 1.445887 0.000000 6 C 6.119848 4.884388 3.631830 2.357769 1.353873 7 C 7.196069 6.118448 4.718200 3.687605 2.352621 8 H 7.244265 6.279928 4.815366 3.982485 2.616543 9 H 8.149737 6.985847 5.655787 4.478410 3.278094 10 H 7.201223 6.245768 4.824671 3.984988 2.617825 11 O 6.505474 5.110568 4.127918 2.644907 2.261939 12 H 4.282532 2.883319 2.178803 1.090821 2.069406 13 H 4.172339 2.774694 2.168258 1.093600 2.076153 14 H 2.696592 2.157033 1.094843 2.128445 2.537489 15 H 2.742933 2.158316 1.096250 2.141320 2.648609 16 C 2.507842 1.528571 2.537218 3.047768 4.389327 17 H 2.705685 2.170668 3.485576 4.063276 5.439374 18 H 3.473435 2.190433 2.848049 2.776170 4.156783 19 H 2.801577 2.166415 2.762769 3.367053 4.512403 20 H 2.141132 1.097753 2.140451 2.755569 4.025737 21 H 1.092788 2.174688 3.463674 4.698579 5.826860 22 H 1.094489 2.165110 2.768054 4.193799 5.056202 23 H 1.092918 2.177511 2.735023 4.141902 4.939507 6 7 8 9 10 6 C 0.000000 7 C 1.503541 0.000000 8 H 2.134939 1.090817 0.000000 9 H 2.128061 1.087200 1.785397 0.000000 10 H 2.134830 1.090835 1.762209 1.785206 0.000000 11 O 1.212527 2.420933 3.117996 2.573370 3.116539 12 H 2.602731 3.995192 4.186573 4.648131 4.541233 13 H 2.627399 4.014921 4.556892 4.674354 4.199082 14 H 3.832642 4.704932 4.856429 5.699097 4.560586 15 H 3.914551 4.828050 4.674912 5.803950 5.024084 16 C 5.301013 6.642378 6.737702 7.401250 6.996544 17 H 6.333312 7.701096 7.825018 8.442494 8.029927 18 H 4.826049 6.254225 6.441624 6.891312 6.711543 19 H 5.456050 6.686797 6.605741 7.473315 7.114158 20 H 5.006388 6.295959 6.634905 7.095553 6.343815 21 H 7.015988 8.169690 8.261554 9.087983 8.191873 22 H 6.337716 7.318563 7.202722 8.302832 7.386662 23 H 6.224551 7.168664 7.253521 8.159492 7.008912 11 12 13 14 15 11 O 0.000000 12 H 2.574416 0.000000 13 H 2.609911 1.767667 0.000000 14 H 4.501834 3.057511 2.527941 0.000000 15 H 4.534477 2.481734 3.064563 1.761193 0.000000 16 C 5.288851 2.807912 3.361260 3.477216 2.790393 17 H 6.245975 3.838663 4.219122 4.305691 3.766309 18 H 4.594449 2.279424 2.948108 3.842266 3.222158 19 H 5.555098 2.982349 3.964445 3.759052 2.566910 20 H 5.097907 3.223918 2.539185 2.475784 3.050211 21 H 7.281385 5.012381 4.860958 3.701159 3.756641 22 H 6.812277 4.478277 4.733608 3.067087 2.555525 23 H 6.732288 4.781808 4.362678 2.470058 3.073836 16 17 18 19 20 16 C 0.000000 17 H 1.092859 0.000000 18 H 1.091901 1.762728 0.000000 19 H 1.095060 1.767748 1.769634 0.000000 20 H 2.144282 2.518386 2.479046 3.058072 0.000000 21 H 2.752451 2.495046 3.736873 3.166421 2.487306 22 H 2.761553 3.037440 3.793361 2.608484 3.056416 23 H 3.469773 3.723422 4.331048 3.800073 2.495720 21 22 23 21 H 0.000000 22 H 1.768135 0.000000 23 H 1.769812 1.768992 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.518899 -0.960020 -0.145675 2 6 0 2.372266 0.032290 -0.325505 3 6 0 1.048211 -0.628286 0.064754 4 6 0 -0.152270 0.263363 -0.162324 5 8 0 -1.329176 -0.533171 0.104160 6 6 0 -2.502851 0.126189 -0.039736 7 6 0 -3.663411 -0.781004 0.261494 8 1 0 -3.580612 -1.158602 1.281517 9 1 0 -4.593043 -0.230318 0.140940 10 1 0 -3.645338 -1.638162 -0.412949 11 8 0 -2.580785 1.290592 -0.368846 12 1 0 -0.162898 1.129730 0.500388 13 1 0 -0.195637 0.625178 -1.193425 14 1 0 0.913041 -1.544375 -0.519362 15 1 0 1.085593 -0.923711 1.119785 16 6 0 2.639536 1.303807 0.479692 17 1 0 3.621310 1.716801 0.234954 18 1 0 1.897420 2.081139 0.286652 19 1 0 2.627462 1.082476 1.552083 20 1 0 2.315332 0.301787 -1.388139 21 1 0 4.470276 -0.524003 -0.460249 22 1 0 3.611836 -1.245375 0.906866 23 1 0 3.352661 -1.869960 -0.727776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2973653 0.6120438 0.5581741 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.59915 -20.54319 -11.38087 -11.28305 -11.23966 Alpha occ. eigenvalues -- -11.23169 -11.22330 -11.21527 -11.21483 -1.45482 Alpha occ. eigenvalues -- -1.35483 -1.10507 -1.03690 -0.98624 -0.93440 Alpha occ. eigenvalues -- -0.86910 -0.78389 -0.76755 -0.69003 -0.68323 Alpha occ. eigenvalues -- -0.66750 -0.63523 -0.60188 -0.59972 -0.58370 Alpha occ. eigenvalues -- -0.56917 -0.54652 -0.54076 -0.53233 -0.51239 Alpha occ. eigenvalues -- -0.50151 -0.47364 -0.46753 -0.46679 -0.45528 Alpha occ. eigenvalues -- -0.44366 Alpha virt. eigenvalues -- 0.06794 0.07394 0.08070 0.08509 0.09188 Alpha virt. eigenvalues -- 0.10304 0.10523 0.11415 0.11639 0.11905 Alpha virt. eigenvalues -- 0.12401 0.12889 0.14790 0.15094 0.15929 Alpha virt. eigenvalues -- 0.16328 0.16868 0.17256 0.17788 0.18268 Alpha virt. eigenvalues -- 0.19082 0.21056 0.21951 0.22185 0.23957 Alpha virt. eigenvalues -- 0.25456 0.25838 0.26892 0.28208 0.28501 Alpha virt. eigenvalues -- 0.29760 0.31166 0.31948 0.32102 0.32947 Alpha virt. eigenvalues -- 0.33693 0.34351 0.34788 0.36343 0.36886 Alpha virt. eigenvalues -- 0.37230 0.37397 0.38227 0.38763 0.39256 Alpha virt. eigenvalues -- 0.40077 0.40423 0.41767 0.42645 0.43121 Alpha virt. eigenvalues -- 0.44360 0.45039 0.45362 0.46773 0.49397 Alpha virt. eigenvalues -- 0.50936 0.52298 0.53244 0.54182 0.55554 Alpha virt. eigenvalues -- 0.56128 0.58454 0.60237 0.61471 0.63179 Alpha virt. eigenvalues -- 0.64272 0.64536 0.66602 0.68155 0.70333 Alpha virt. eigenvalues -- 0.71524 0.74218 0.75196 0.75664 0.76318 Alpha virt. eigenvalues -- 0.78390 0.79828 0.80155 0.80493 0.82757 Alpha virt. eigenvalues -- 0.83186 0.84222 0.84819 0.85204 0.86364 Alpha virt. eigenvalues -- 0.87206 0.89006 0.91255 0.91753 0.92535 Alpha virt. eigenvalues -- 0.93809 0.94466 0.95116 0.95641 0.96514 Alpha virt. eigenvalues -- 0.99847 1.00185 1.01106 1.01458 1.03321 Alpha virt. eigenvalues -- 1.05902 1.06920 1.09164 1.11411 1.12161 Alpha virt. eigenvalues -- 1.14485 1.14993 1.16587 1.20793 1.21362 Alpha virt. eigenvalues -- 1.25527 1.26622 1.26995 1.28980 1.29997 Alpha virt. eigenvalues -- 1.31238 1.32658 1.33334 1.34521 1.38418 Alpha virt. eigenvalues -- 1.39666 1.41198 1.42404 1.42762 1.45106 Alpha virt. eigenvalues -- 1.46992 1.48149 1.50080 1.51731 1.52883 Alpha virt. eigenvalues -- 1.53722 1.54923 1.56344 1.60087 1.60969 Alpha virt. eigenvalues -- 1.66762 1.68963 1.70252 1.70781 1.74900 Alpha virt. eigenvalues -- 1.75839 1.76827 1.79433 1.83120 1.84177 Alpha virt. eigenvalues -- 1.85690 1.87880 1.93347 1.95986 1.96624 Alpha virt. eigenvalues -- 1.98816 2.01500 2.05688 2.06136 2.07821 Alpha virt. eigenvalues -- 2.12943 2.13644 2.16796 2.18468 2.21535 Alpha virt. eigenvalues -- 2.24414 2.27090 2.29545 2.32875 2.35710 Alpha virt. eigenvalues -- 2.37837 2.38348 2.44714 2.48267 2.50387 Alpha virt. eigenvalues -- 2.52435 2.54593 2.54751 2.55328 2.58354 Alpha virt. eigenvalues -- 2.60075 2.60839 2.62116 2.63362 2.64993 Alpha virt. eigenvalues -- 2.66528 2.67540 2.69023 2.71063 2.72673 Alpha virt. eigenvalues -- 2.72841 2.74674 2.75779 2.76439 2.77238 Alpha virt. eigenvalues -- 2.79425 2.81969 2.87717 2.89859 2.91031 Alpha virt. eigenvalues -- 2.96120 2.98194 2.99386 3.00377 3.02642 Alpha virt. eigenvalues -- 3.04123 3.05767 3.08512 3.10969 3.16308 Alpha virt. eigenvalues -- 3.18639 3.21840 3.24123 3.25467 3.28799 Alpha virt. eigenvalues -- 3.33298 3.38410 3.45119 3.52872 3.55742 Alpha virt. eigenvalues -- 3.58028 3.62644 3.64368 3.65546 3.67097 Alpha virt. eigenvalues -- 3.67661 3.69992 3.70621 3.72131 3.72817 Alpha virt. eigenvalues -- 3.76528 3.78156 3.78752 3.81524 3.83608 Alpha virt. eigenvalues -- 3.84493 3.87830 3.89203 3.90306 3.91143 Alpha virt. eigenvalues -- 3.92913 3.94589 3.97545 3.98523 4.02438 Alpha virt. eigenvalues -- 4.04759 4.06440 4.07433 4.09526 4.11065 Alpha virt. eigenvalues -- 4.12372 4.14908 4.18956 4.23780 4.25921 Alpha virt. eigenvalues -- 4.29495 4.35919 4.50666 4.59227 4.60146 Alpha virt. eigenvalues -- 4.61889 4.64009 4.66665 4.67616 4.67995 Alpha virt. eigenvalues -- 4.69513 4.78320 4.82131 4.90694 4.96668 Alpha virt. eigenvalues -- 5.03245 5.59352 5.64132 5.86079 5.96993 Alpha virt. eigenvalues -- 6.35210 6.64978 7.33615 7.44965 7.50639 Alpha virt. eigenvalues -- 7.57380 7.59132 7.67914 7.77927 7.81603 Alpha virt. eigenvalues -- 7.99631 8.05336 25.01742 25.11657 25.13810 Alpha virt. eigenvalues -- 25.15979 25.19439 25.22193 25.31099 51.71402 Alpha virt. eigenvalues -- 51.71849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.001145 -0.382951 0.671465 -0.540616 -0.000979 -0.013817 2 C -0.382951 5.738962 -1.038458 0.715777 -0.004715 -0.020152 3 C 0.671465 -1.038458 8.954623 -2.630661 -0.054538 -0.130488 4 C -0.540616 0.715777 -2.630661 7.575615 0.012131 -0.040398 5 O -0.000979 -0.004715 -0.054538 0.012131 8.550429 0.192666 6 C -0.013817 -0.020152 -0.130488 -0.040398 0.192666 4.942759 7 C 0.001472 -0.001900 -0.048507 -0.009483 -0.062375 -0.106272 8 H 0.000011 -0.000238 0.003903 -0.001171 -0.003026 -0.003182 9 H -0.000001 -0.000007 -0.000244 -0.002775 0.009710 -0.105070 10 H -0.000015 -0.000645 0.003070 -0.004281 -0.002462 -0.005339 11 O 0.000505 0.009340 0.035422 -0.054137 -0.040101 0.350009 12 H -0.004709 -0.013413 -0.051467 0.462407 -0.033133 0.007622 13 H 0.002953 -0.006970 -0.038848 0.441594 -0.034363 0.009944 14 H 0.005659 -0.040171 0.489057 -0.081446 0.000703 -0.005150 15 H 0.009851 -0.038812 0.563145 -0.118717 0.002439 -0.000799 16 C -0.282910 0.147786 -0.342773 0.269177 0.006779 0.012509 17 H -0.032176 -0.045567 0.010362 0.019345 0.000054 0.000680 18 H 0.002997 -0.005460 -0.073121 0.046832 0.000082 0.001872 19 H 0.002462 -0.003410 0.012528 -0.034708 -0.000106 -0.001302 20 H -0.037788 0.560986 -0.043585 -0.031030 -0.000595 -0.001301 21 H 0.423247 -0.061922 0.034189 0.004477 0.000075 0.000082 22 H 0.395316 0.069677 -0.064204 0.009754 -0.000033 -0.000006 23 H 0.425510 -0.048485 -0.010973 -0.003729 0.000007 -0.000055 7 8 9 10 11 12 1 C 0.001472 0.000011 -0.000001 -0.000015 0.000505 -0.004709 2 C -0.001900 -0.000238 -0.000007 -0.000645 0.009340 -0.013413 3 C -0.048507 0.003903 -0.000244 0.003070 0.035422 -0.051467 4 C -0.009483 -0.001171 -0.002775 -0.004281 -0.054137 0.462407 5 O -0.062375 -0.003026 0.009710 -0.002462 -0.040101 -0.033133 6 C -0.106272 -0.003182 -0.105070 -0.005339 0.350009 0.007622 7 C 5.540992 0.385145 0.495270 0.391252 0.026011 0.002315 8 H 0.385145 0.520575 -0.023160 -0.025299 0.000531 0.000029 9 H 0.495270 -0.023160 0.491945 -0.023059 0.000397 0.000034 10 H 0.391252 -0.025299 -0.023059 0.519867 0.000380 -0.000024 11 O 0.026011 0.000531 0.000397 0.000380 8.235138 -0.000164 12 H 0.002315 0.000029 0.000034 -0.000024 -0.000164 0.534359 13 H 0.004636 -0.000037 0.000026 0.000029 0.000573 -0.037307 14 H -0.002190 -0.000005 0.000002 -0.000028 -0.000093 0.004786 15 H -0.000545 -0.000046 0.000001 -0.000003 0.000094 -0.005515 16 C 0.001078 -0.000106 -0.000002 0.000048 0.000431 0.000674 17 H 0.000039 0.000000 0.000000 0.000000 0.000002 0.000180 18 H 0.000036 0.000000 0.000000 0.000000 0.000053 -0.002941 19 H -0.000019 0.000000 0.000000 0.000000 -0.000001 0.000182 20 H -0.000217 0.000000 0.000000 0.000000 -0.000003 0.000416 21 H 0.000004 0.000000 0.000000 0.000000 0.000001 -0.000010 22 H -0.000040 0.000000 0.000000 0.000000 0.000000 0.000035 23 H -0.000021 0.000000 0.000000 0.000000 0.000000 -0.000007 13 14 15 16 17 18 1 C 0.002953 0.005659 0.009851 -0.282910 -0.032176 0.002997 2 C -0.006970 -0.040171 -0.038812 0.147786 -0.045567 -0.005460 3 C -0.038848 0.489057 0.563145 -0.342773 0.010362 -0.073121 4 C 0.441594 -0.081446 -0.118717 0.269177 0.019345 0.046832 5 O -0.034363 0.000703 0.002439 0.006779 0.000054 0.000082 6 C 0.009944 -0.005150 -0.000799 0.012509 0.000680 0.001872 7 C 0.004636 -0.002190 -0.000545 0.001078 0.000039 0.000036 8 H -0.000037 -0.000005 -0.000046 -0.000106 0.000000 0.000000 9 H 0.000026 0.000002 0.000001 -0.000002 0.000000 0.000000 10 H 0.000029 -0.000028 -0.000003 0.000048 0.000000 0.000000 11 O 0.000573 -0.000093 0.000094 0.000431 0.000002 0.000053 12 H -0.037307 0.004786 -0.005515 0.000674 0.000180 -0.002941 13 H 0.533269 -0.004011 0.004571 -0.008801 -0.000125 -0.000350 14 H -0.004011 0.551019 -0.038836 0.009733 -0.000155 -0.000105 15 H 0.004571 -0.038836 0.530264 -0.034355 -0.000317 0.000506 16 C -0.008801 0.009733 -0.034355 5.568536 0.438089 0.419651 17 H -0.000125 -0.000155 -0.000317 0.438089 0.544383 -0.026142 18 H -0.000350 -0.000105 0.000506 0.419651 -0.026142 0.545244 19 H 0.000068 -0.000223 0.001022 0.421216 -0.027928 -0.029655 20 H 0.001010 -0.007682 0.005176 -0.091527 -0.004170 -0.005966 21 H -0.000010 -0.000044 -0.000346 -0.014059 0.002611 -0.000008 22 H -0.000027 0.000103 0.001456 -0.018648 -0.000174 -0.000371 23 H 0.000086 0.002229 -0.000078 0.023460 0.000130 -0.000225 19 20 21 22 23 1 C 0.002462 -0.037788 0.423247 0.395316 0.425510 2 C -0.003410 0.560986 -0.061922 0.069677 -0.048485 3 C 0.012528 -0.043585 0.034189 -0.064204 -0.010973 4 C -0.034708 -0.031030 0.004477 0.009754 -0.003729 5 O -0.000106 -0.000595 0.000075 -0.000033 0.000007 6 C -0.001302 -0.001301 0.000082 -0.000006 -0.000055 7 C -0.000019 -0.000217 0.000004 -0.000040 -0.000021 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O -0.000001 -0.000003 0.000001 0.000000 0.000000 12 H 0.000182 0.000416 -0.000010 0.000035 -0.000007 13 H 0.000068 0.001010 -0.000010 -0.000027 0.000086 14 H -0.000223 -0.007682 -0.000044 0.000103 0.002229 15 H 0.001022 0.005176 -0.000346 0.001456 -0.000078 16 C 0.421216 -0.091527 -0.014059 -0.018648 0.023460 17 H -0.027928 -0.004170 0.002611 -0.000174 0.000130 18 H -0.029655 -0.005966 -0.000008 -0.000371 -0.000225 19 H 0.530205 0.004927 0.000051 0.001345 -0.000431 20 H 0.004927 0.586918 -0.006556 0.005355 -0.006753 21 H 0.000051 -0.006556 0.551090 -0.030224 -0.022440 22 H 0.001345 0.005355 -0.030224 0.538238 -0.032054 23 H -0.000431 -0.006753 -0.022440 -0.032054 0.555925 Mulliken charges: 1 1 C -0.646632 2 C 0.470746 3 C -0.249898 4 C -0.003955 5 O -0.538650 6 C 0.915188 7 C -0.616683 8 H 0.146076 9 H 0.156933 10 H 0.146507 11 O -0.564387 12 H 0.135649 13 H 0.132092 14 H 0.116848 15 H 0.119844 16 C -0.525987 17 H 0.120879 18 H 0.127072 19 H 0.123779 20 H 0.072386 21 H 0.119790 22 H 0.124501 23 H 0.117901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.284440 2 C 0.543132 3 C -0.013205 4 C 0.263786 5 O -0.538650 6 C 0.915188 7 C -0.167167 11 O -0.564387 16 C -0.154256 Electronic spatial extent (au): = 2058.0179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9393 Y= -1.9333 Z= 0.4557 Tot= 2.1972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7513 YY= -61.6957 ZZ= -56.1732 XY= 7.9165 XZ= -2.6000 YZ= 1.3706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7887 YY= -4.1556 ZZ= 1.3669 XY= 7.9165 XZ= -2.6000 YZ= 1.3706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.6921 YYY= -4.7133 ZZZ= 0.1895 XYY= 2.9802 XXY= -21.6770 XXZ= 5.5482 XZZ= -6.5553 YZZ= -1.1919 YYZ= -0.0450 XYZ= -4.0602 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2216.9484 YYYY= -354.1161 ZZZZ= -121.5317 XXXY= 79.7828 XXXZ= -27.7809 YYYX= 11.6360 YYYZ= 3.1606 ZZZX= 0.1106 ZZZY= -4.3822 XXYY= -472.8459 XXZZ= -403.5277 YYZZ= -78.2985 XXYZ= 4.8875 YYXZ= -5.5702 ZZXY= 0.3903 N-N= 4.624418421154D+02 E-N=-1.915349540155D+03 KE= 4.226504924983D+02 B after Tr= 0.006421 0.017627 0.011996 Rot= 0.999995 -0.002926 0.000286 -0.000635 Ang= -0.34 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 O,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,7,B9,6,A8,5,D7,0 O,6,B10,5,A9,4,D8,0 H,4,B11,3,A10,2,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 C,2,B15,1,A14,3,D13,0 H,16,B16,2,A15,1,D14,0 H,16,B17,2,A16,1,D15,0 H,16,B18,2,A17,1,D16,0 H,2,B19,1,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.5270186 B2=1.53028914 B3=1.51253357 B4=1.44588684 B5=1.35387344 B6=1.5035411 B7=1.09081688 B8=1.08720013 B9=1.09083493 B10=1.21252691 B11=1.0908214 B12=1.09359998 B13=1.09484253 B14=1.09624983 B15=1.52857132 B16=1.09285871 B17=1.09190063 B18=1.09505956 B19=1.09775254 B20=1.09278836 B21=1.09448916 B22=1.0929176 A1=109.82532953 A2=113.2015596 A3=107.07424044 A4=114.69231973 A5=110.73226886 A6=109.7318038 A7=109.40128895 A8=109.72209891 A9=123.52188116 A10=112.62698736 A11=111.5960959 A12=109.38735043 A13=109.40591374 A14=110.3177054 A15=110.69927214 A16=112.34746794 A17=110.23090204 A18=108.20851671 A19=111.13376831 A20=110.26963155 A21=111.35225673 D1=-176.59835967 D2=173.75764721 D3=179.28787605 D4=-179.83743914 D5=59.00846644 D6=179.91904867 D7=-59.19963299 D8=0.2055814 D9=-67.032054 D10=54.69024436 D11=-55.64387925 D12=61.25168367 D13=124.03658635 D14=53.21112294 D15=173.49800156 D16=-65.95974564 D17=-117.59487023 D18=177.51269702 D19=-62.91366714 D20=56.8852314 1\1\GINC-COMPUTE-0-45\FOpt\RMP2-FC\6-311+G(2d,p)\C7H14O2\ZDANOVSKAIA\2 4-May-2016\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\9 Produ ct C7H14O2\\0,1\C,-0.0005499617,-0.0049533206,0.0160810518\C,0.0123636 508,-0.0431959193,1.5425660847\C,1.455902443,-0.0224288855,2.050059289 4\C,1.5604493307,-0.1405158216,3.5543475683\O,2.9656464931,-0.25704844 84,3.8743941967\C,3.2380908292,-0.3574250599,5.1967677857\C,4.71949976 72,-0.4697167274,5.4279689592\H,5.2236956624,0.4063270322,5.0178283718 \H,4.9136361677,-0.5475494439,6.4948603553\H,5.1071057464,-1.348793602 2,4.9113392082\O,2.38485428,-0.3554721527,6.0582810351\H,1.1581385969, 0.7308982346,4.072686196\H,1.0380520693,-1.0265589043,3.9258171785\H,2 .0115273614,-0.8512187761,1.5994281401\H,1.9430702261,0.9041762507,1.7 247376748\C,-0.8128625503,1.1118789545,2.1094294212\H,-1.8168998155,1. 1175275062,1.6779002445\H,-0.9206256096,1.051869182,3.1943409045\H,-0. 3395796348,2.0694811915,1.868272444\H,-0.4461361916,-0.9867332211,1.86 5948042\H,-1.0208702415,-0.0631794389,-0.3708849102\H,0.4423428268,0.9 290715736,-0.34357154\H,0.5718327883,-0.834012432,-0.4076026197\\Versi on=EM64L-G09RevD.01\State=1-A\HF=-423.1023707\MP2=-424.61909\RMSD=5.19 7e-09\RMSF=1.977e-06\Dipole=0.2147751,0.0069808,-0.7309437\PG=C01 [X(C 7H14O2)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 6 hours 39 minutes 37.3 seconds. File lengths (MBytes): RWF= 13274 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Tue May 24 11:51:47 2016. 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-5066/567315/Gau-31535.chk" ----------------- 9 Product C7H14O2 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0012684656,0.011921507,0.015300741 C,0,0.0141820781,-0.0263210917,1.5417857739 C,0,1.4577208704,-0.0055540579,2.0492789785 C,0,1.562267758,-0.123640994,3.5535672575 O,0,2.9674649205,-0.2401736208,3.8736138859 C,0,3.2399092566,-0.3405502323,5.1959874749 C,0,4.7213181946,-0.4528418998,5.4271886484 H,0,5.2255140897,0.4232018598,5.017048061 H,0,4.915454595,-0.5306746163,6.4940800445 H,0,5.1089241738,-1.3319187746,4.9105588973 O,0,2.3866727073,-0.3385973251,6.0575007243 H,0,1.1599570242,0.7477730622,4.0719058851 H,0,1.0398704966,-1.0096840767,3.9250368676 H,0,2.0133457887,-0.8343439485,1.5986478293 H,0,1.9448886534,0.9210510783,1.723957364 C,0,-0.8110441229,1.1287537821,2.1086491104 H,0,-1.8150813882,1.1344023338,1.6771199337 H,0,-0.9188071822,1.0687440096,3.1935605937 H,0,-0.3377612075,2.0863560191,1.8674921332 H,0,-0.4443177643,-0.9698583935,1.8651677312 H,0,-1.0190518141,-0.0463046113,-0.371665221 H,0,0.4441612541,0.9459464012,-0.3443518509 H,0,0.5736512156,-0.8171376044,-0.4083829305 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.527 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.0928 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5303 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5286 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0978 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5125 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0962 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4459 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0936 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3539 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5035 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.2125 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0908 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.0872 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0908 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0919 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 111.1338 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 110.2696 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 111.3523 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 107.8744 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 108.1374 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.9414 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8253 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 110.3177 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 108.2085 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 112.0876 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 107.9366 calculate D2E/DX2 analytically ! ! A12 A(16,2,20) 108.3467 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.2016 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 109.3874 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.4059 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 108.3712 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.294 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.9884 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 107.0742 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 112.627 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 111.5961 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.5202 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 108.8902 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 108.0386 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.6923 calculate D2E/DX2 analytically ! ! A26 A(5,6,7) 110.7323 calculate D2E/DX2 analytically ! ! A27 A(5,6,11) 123.5219 calculate D2E/DX2 analytically ! ! A28 A(7,6,11) 125.7458 calculate D2E/DX2 analytically ! ! A29 A(6,7,8) 109.7318 calculate D2E/DX2 analytically ! ! A30 A(6,7,9) 109.4013 calculate D2E/DX2 analytically ! ! A31 A(6,7,10) 109.7221 calculate D2E/DX2 analytically ! ! A32 A(8,7,9) 110.1164 calculate D2E/DX2 analytically ! ! A33 A(8,7,10) 107.7516 calculate D2E/DX2 analytically ! ! A34 A(9,7,10) 110.0976 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 110.6993 calculate D2E/DX2 analytically ! ! A36 A(2,16,18) 112.3475 calculate D2E/DX2 analytically ! ! A37 A(2,16,19) 110.2309 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 107.5746 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 107.7939 calculate D2E/DX2 analytically ! ! A40 A(18,16,19) 108.0308 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) 177.5127 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,16) -58.4507 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,20) 59.9178 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) -62.9137 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,16) 61.1229 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,20) 179.4915 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) 56.8852 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,16) -179.0782 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,20) -60.7096 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -176.5984 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -55.6439 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) 61.2517 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 60.4017 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,14) -178.6438 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) -61.7482 calculate D2E/DX2 analytically ! ! D16 D(20,2,3,4) -58.8343 calculate D2E/DX2 analytically ! ! D17 D(20,2,3,14) 62.1202 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,15) 179.0157 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,17) 53.2111 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,18) 173.498 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -65.9597 calculate D2E/DX2 analytically ! ! D22 D(3,2,16,17) 175.9325 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,18) -63.7806 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 56.7616 calculate D2E/DX2 analytically ! ! D25 D(20,2,16,17) -65.0727 calculate D2E/DX2 analytically ! ! D26 D(20,2,16,18) 55.2142 calculate D2E/DX2 analytically ! ! D27 D(20,2,16,19) 175.7564 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 173.7576 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) -67.0321 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) 54.6902 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 52.2303 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,12) 171.4406 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) -66.8371 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,5) -64.0299 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,12) 55.1804 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,13) 176.9027 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 179.2879 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,6) 57.4619 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,6) -59.9116 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) -179.8374 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,11) 0.2056 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,8) 59.0085 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,9) 179.919 calculate D2E/DX2 analytically ! ! D44 D(5,6,7,10) -59.1996 calculate D2E/DX2 analytically ! ! D45 D(11,6,7,8) -121.0357 calculate D2E/DX2 analytically ! ! D46 D(11,6,7,9) -0.1251 calculate D2E/DX2 analytically ! ! D47 D(11,6,7,10) 120.7562 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 0.001268 0.011922 0.015301 2 6 0 0.014182 -0.026321 1.541786 3 6 0 1.457721 -0.005554 2.049279 4 6 0 1.562268 -0.123641 3.553567 5 8 0 2.967465 -0.240174 3.873614 6 6 0 3.239909 -0.340550 5.195987 7 6 0 4.721318 -0.452842 5.427189 8 1 0 5.225514 0.423202 5.017048 9 1 0 4.915455 -0.530675 6.494080 10 1 0 5.108924 -1.331919 4.910559 11 8 0 2.386673 -0.338597 6.057501 12 1 0 1.159957 0.747773 4.071906 13 1 0 1.039870 -1.009684 3.925037 14 1 0 2.013346 -0.834344 1.598648 15 1 0 1.944889 0.921051 1.723957 16 6 0 -0.811044 1.128754 2.108649 17 1 0 -1.815081 1.134402 1.677120 18 1 0 -0.918807 1.068744 3.193561 19 1 0 -0.337761 2.086356 1.867492 20 1 0 -0.444318 -0.969858 1.865168 21 1 0 -1.019052 -0.046305 -0.371665 22 1 0 0.444161 0.945946 -0.344352 23 1 0 0.573651 -0.817138 -0.408383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527019 0.000000 3 C 2.501725 1.530289 0.000000 4 C 3.869680 2.540336 1.512534 0.000000 5 O 4.873239 3.768957 2.379616 1.445887 0.000000 6 C 6.119848 4.884388 3.631830 2.357769 1.353873 7 C 7.196069 6.118448 4.718200 3.687605 2.352621 8 H 7.244265 6.279928 4.815366 3.982485 2.616543 9 H 8.149737 6.985847 5.655787 4.478410 3.278094 10 H 7.201223 6.245768 4.824671 3.984988 2.617825 11 O 6.505474 5.110568 4.127918 2.644907 2.261939 12 H 4.282532 2.883319 2.178803 1.090821 2.069406 13 H 4.172339 2.774694 2.168258 1.093600 2.076153 14 H 2.696592 2.157033 1.094843 2.128445 2.537489 15 H 2.742933 2.158316 1.096250 2.141320 2.648609 16 C 2.507842 1.528571 2.537218 3.047768 4.389327 17 H 2.705685 2.170668 3.485576 4.063276 5.439374 18 H 3.473435 2.190433 2.848049 2.776170 4.156783 19 H 2.801577 2.166415 2.762769 3.367053 4.512403 20 H 2.141132 1.097753 2.140451 2.755569 4.025737 21 H 1.092788 2.174688 3.463674 4.698579 5.826860 22 H 1.094489 2.165110 2.768054 4.193799 5.056202 23 H 1.092918 2.177511 2.735023 4.141902 4.939507 6 7 8 9 10 6 C 0.000000 7 C 1.503541 0.000000 8 H 2.134939 1.090817 0.000000 9 H 2.128061 1.087200 1.785397 0.000000 10 H 2.134830 1.090835 1.762209 1.785206 0.000000 11 O 1.212527 2.420933 3.117996 2.573370 3.116539 12 H 2.602731 3.995192 4.186573 4.648131 4.541233 13 H 2.627399 4.014921 4.556892 4.674354 4.199082 14 H 3.832642 4.704932 4.856429 5.699097 4.560586 15 H 3.914551 4.828050 4.674912 5.803950 5.024084 16 C 5.301013 6.642378 6.737702 7.401250 6.996544 17 H 6.333312 7.701096 7.825018 8.442494 8.029927 18 H 4.826049 6.254225 6.441624 6.891312 6.711543 19 H 5.456050 6.686797 6.605741 7.473315 7.114158 20 H 5.006388 6.295959 6.634905 7.095553 6.343815 21 H 7.015988 8.169690 8.261554 9.087983 8.191873 22 H 6.337716 7.318563 7.202722 8.302832 7.386662 23 H 6.224551 7.168664 7.253521 8.159492 7.008912 11 12 13 14 15 11 O 0.000000 12 H 2.574416 0.000000 13 H 2.609911 1.767667 0.000000 14 H 4.501834 3.057511 2.527941 0.000000 15 H 4.534477 2.481734 3.064563 1.761193 0.000000 16 C 5.288851 2.807912 3.361260 3.477216 2.790393 17 H 6.245975 3.838663 4.219122 4.305691 3.766309 18 H 4.594449 2.279424 2.948108 3.842266 3.222158 19 H 5.555098 2.982349 3.964445 3.759052 2.566910 20 H 5.097907 3.223918 2.539185 2.475784 3.050211 21 H 7.281385 5.012381 4.860958 3.701159 3.756641 22 H 6.812277 4.478277 4.733608 3.067087 2.555525 23 H 6.732288 4.781808 4.362678 2.470058 3.073836 16 17 18 19 20 16 C 0.000000 17 H 1.092859 0.000000 18 H 1.091901 1.762728 0.000000 19 H 1.095060 1.767748 1.769634 0.000000 20 H 2.144282 2.518386 2.479046 3.058072 0.000000 21 H 2.752451 2.495046 3.736873 3.166421 2.487306 22 H 2.761553 3.037440 3.793361 2.608484 3.056416 23 H 3.469773 3.723422 4.331048 3.800073 2.495720 21 22 23 21 H 0.000000 22 H 1.768135 0.000000 23 H 1.769812 1.768992 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.518899 -0.960020 -0.145675 2 6 0 2.372266 0.032290 -0.325505 3 6 0 1.048211 -0.628286 0.064754 4 6 0 -0.152270 0.263363 -0.162324 5 8 0 -1.329176 -0.533171 0.104160 6 6 0 -2.502851 0.126189 -0.039736 7 6 0 -3.663411 -0.781004 0.261494 8 1 0 -3.580612 -1.158602 1.281517 9 1 0 -4.593043 -0.230318 0.140940 10 1 0 -3.645338 -1.638162 -0.412949 11 8 0 -2.580785 1.290592 -0.368846 12 1 0 -0.162898 1.129730 0.500388 13 1 0 -0.195637 0.625178 -1.193425 14 1 0 0.913041 -1.544375 -0.519362 15 1 0 1.085593 -0.923711 1.119785 16 6 0 2.639536 1.303807 0.479692 17 1 0 3.621310 1.716801 0.234954 18 1 0 1.897420 2.081139 0.286652 19 1 0 2.627462 1.082476 1.552083 20 1 0 2.315332 0.301787 -1.388139 21 1 0 4.470276 -0.524003 -0.460249 22 1 0 3.611836 -1.245375 0.906866 23 1 0 3.352661 -1.869960 -0.727776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2973653 0.6120438 0.5581741 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4418421154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-5066/567315/Gau-31535.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) = -423.102370683 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0011 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: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11021311D+03 Disk-based method using ON**2 memory for 27 occupieds at a time. Permanent disk used for amplitudes= 136329426 words. Estimated scratch disk usage= 1799375652 words. Actual scratch disk usage= 1793253156 words. GetIJB would need an additional 73760100 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934335931D-01 E2= -0.1867245121D+00 alpha-beta T2 = 0.3461285766D+00 E2= -0.1143270258D+01 beta-beta T2 = 0.5934335931D-01 E2= -0.1867245121D+00 ANorm= 0.1210295540D+01 E2 = -0.1516719282D+01 EUMP2 = -0.42461908996420D+03 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 72. 69 vectors produced by pass 0 Test12= 1.46D-14 1.39D-09 XBig12= 2.23D+01 8.48D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.46D-14 1.39D-09 XBig12= 1.49D+00 2.27D-01. 69 vectors produced by pass 2 Test12= 1.46D-14 1.39D-09 XBig12= 6.73D-02 1.95D-02. 69 vectors produced by pass 3 Test12= 1.46D-14 1.39D-09 XBig12= 1.25D-03 4.97D-03. 69 vectors produced by pass 4 Test12= 1.46D-14 1.39D-09 XBig12= 1.33D-05 3.38D-04. 69 vectors produced by pass 5 Test12= 1.46D-14 1.39D-09 XBig12= 9.11D-08 2.53D-05. 64 vectors produced by pass 6 Test12= 1.46D-14 1.39D-09 XBig12= 5.09D-10 2.20D-06. 20 vectors produced by pass 7 Test12= 1.46D-14 1.39D-09 XBig12= 2.81D-12 1.32D-07. 3 vectors produced by pass 8 Test12= 1.46D-14 1.39D-09 XBig12= 1.53D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 501 with 72 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= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 219493152 In DefCFB: NBatch= 1 ICI= 36 ICA=291 LFMax= 16 Large arrays: LIAPS= 4727399760 LIARS= 733686660 words. Semi-Direct transformation. ModeAB= 4 MOrb= 36 LenV= 30986329 LASXX= 585162891 LTotXX= 585162891 LenRXX= 1175709051 LTotAB= 590546160 MaxLAS= 619124796 LenRXY= 0 NonZer= 1760871942 LenScr= 2664451584 LnRSAI= 619124796 LnScr1= 945844224 LExtra= 0 Total= 5405129655 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 36. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934335931D-01 E2= -0.1867245121D+00 alpha-beta T2 = 0.3461285766D+00 E2= -0.1143270258D+01 beta-beta T2 = 0.5934335931D-01 E2= -0.1867245121D+00 ANorm= 0.1711616368D+01 E2 = -0.1516719282D+01 EUMP2 = -0.42461908996420D+03 IDoAtm=11111111111111111111111 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=3.05D-03 Max=3.90D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.73D-04 Max=9.77D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.73D-04 Max=4.18D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=1.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-05 Max=6.78D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=2.31D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.46D-06 Max=4.32D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.43D-07 Max=3.12D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.47D-08 Max=3.13D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.76D-09 Max=9.58D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.00D-09 Max=2.75D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.78D-10 Max=7.63D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.32D-10 Max=2.10D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.22D-11 Max=1.03D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.36D-11 Max=3.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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 24 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 3549515686 words for in-memory AO integral storage. DD1Dir will call FoFJK 27 times, MxPair= 50 NAB= 666 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 50 IRICut= 62 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= 50 NMatS0= 0 NMatT0= 25 NMatD0= 50 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 6.47% 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.59915 -20.54319 -11.38087 -11.28305 -11.23966 Alpha occ. eigenvalues -- -11.23169 -11.22330 -11.21527 -11.21483 -1.45482 Alpha occ. eigenvalues -- -1.35483 -1.10507 -1.03690 -0.98624 -0.93440 Alpha occ. eigenvalues -- -0.86910 -0.78389 -0.76755 -0.69003 -0.68323 Alpha occ. eigenvalues -- -0.66750 -0.63523 -0.60188 -0.59972 -0.58370 Alpha occ. eigenvalues -- -0.56917 -0.54652 -0.54076 -0.53233 -0.51239 Alpha occ. eigenvalues -- -0.50151 -0.47364 -0.46753 -0.46679 -0.45528 Alpha occ. eigenvalues -- -0.44366 Alpha virt. eigenvalues -- 0.06794 0.07394 0.08070 0.08509 0.09188 Alpha virt. eigenvalues -- 0.10304 0.10523 0.11415 0.11639 0.11905 Alpha virt. eigenvalues -- 0.12401 0.12889 0.14790 0.15094 0.15929 Alpha virt. eigenvalues -- 0.16328 0.16868 0.17256 0.17788 0.18268 Alpha virt. eigenvalues -- 0.19082 0.21056 0.21951 0.22185 0.23957 Alpha virt. eigenvalues -- 0.25456 0.25838 0.26892 0.28208 0.28501 Alpha virt. eigenvalues -- 0.29760 0.31166 0.31948 0.32102 0.32947 Alpha virt. eigenvalues -- 0.33693 0.34351 0.34788 0.36343 0.36886 Alpha virt. eigenvalues -- 0.37230 0.37397 0.38227 0.38763 0.39256 Alpha virt. eigenvalues -- 0.40077 0.40423 0.41767 0.42645 0.43121 Alpha virt. eigenvalues -- 0.44360 0.45039 0.45362 0.46773 0.49397 Alpha virt. eigenvalues -- 0.50936 0.52298 0.53244 0.54182 0.55554 Alpha virt. eigenvalues -- 0.56128 0.58454 0.60237 0.61471 0.63179 Alpha virt. eigenvalues -- 0.64272 0.64536 0.66602 0.68155 0.70333 Alpha virt. eigenvalues -- 0.71524 0.74218 0.75196 0.75664 0.76318 Alpha virt. eigenvalues -- 0.78390 0.79828 0.80155 0.80493 0.82757 Alpha virt. eigenvalues -- 0.83186 0.84222 0.84819 0.85204 0.86364 Alpha virt. eigenvalues -- 0.87206 0.89006 0.91255 0.91753 0.92535 Alpha virt. eigenvalues -- 0.93809 0.94466 0.95116 0.95641 0.96514 Alpha virt. eigenvalues -- 0.99847 1.00185 1.01106 1.01458 1.03321 Alpha virt. eigenvalues -- 1.05902 1.06920 1.09164 1.11411 1.12161 Alpha virt. eigenvalues -- 1.14485 1.14993 1.16587 1.20793 1.21362 Alpha virt. eigenvalues -- 1.25527 1.26622 1.26995 1.28980 1.29997 Alpha virt. eigenvalues -- 1.31238 1.32658 1.33334 1.34521 1.38418 Alpha virt. eigenvalues -- 1.39666 1.41198 1.42404 1.42762 1.45106 Alpha virt. eigenvalues -- 1.46992 1.48149 1.50080 1.51731 1.52883 Alpha virt. eigenvalues -- 1.53722 1.54923 1.56344 1.60087 1.60969 Alpha virt. eigenvalues -- 1.66762 1.68963 1.70252 1.70781 1.74900 Alpha virt. eigenvalues -- 1.75839 1.76827 1.79433 1.83120 1.84177 Alpha virt. eigenvalues -- 1.85690 1.87880 1.93347 1.95986 1.96624 Alpha virt. eigenvalues -- 1.98816 2.01500 2.05688 2.06136 2.07821 Alpha virt. eigenvalues -- 2.12943 2.13644 2.16796 2.18468 2.21535 Alpha virt. eigenvalues -- 2.24414 2.27090 2.29545 2.32875 2.35710 Alpha virt. eigenvalues -- 2.37837 2.38348 2.44714 2.48267 2.50387 Alpha virt. eigenvalues -- 2.52435 2.54593 2.54751 2.55328 2.58354 Alpha virt. eigenvalues -- 2.60075 2.60839 2.62116 2.63362 2.64993 Alpha virt. eigenvalues -- 2.66528 2.67540 2.69023 2.71063 2.72673 Alpha virt. eigenvalues -- 2.72841 2.74674 2.75779 2.76439 2.77238 Alpha virt. eigenvalues -- 2.79425 2.81969 2.87717 2.89859 2.91031 Alpha virt. eigenvalues -- 2.96120 2.98194 2.99386 3.00377 3.02642 Alpha virt. eigenvalues -- 3.04123 3.05767 3.08512 3.10969 3.16308 Alpha virt. eigenvalues -- 3.18639 3.21840 3.24123 3.25467 3.28799 Alpha virt. eigenvalues -- 3.33298 3.38410 3.45119 3.52872 3.55742 Alpha virt. eigenvalues -- 3.58028 3.62644 3.64368 3.65546 3.67097 Alpha virt. eigenvalues -- 3.67661 3.69992 3.70621 3.72131 3.72817 Alpha virt. eigenvalues -- 3.76528 3.78156 3.78752 3.81524 3.83608 Alpha virt. eigenvalues -- 3.84493 3.87830 3.89203 3.90306 3.91143 Alpha virt. eigenvalues -- 3.92913 3.94589 3.97545 3.98523 4.02438 Alpha virt. eigenvalues -- 4.04759 4.06440 4.07433 4.09526 4.11065 Alpha virt. eigenvalues -- 4.12372 4.14908 4.18956 4.23780 4.25921 Alpha virt. eigenvalues -- 4.29495 4.35919 4.50666 4.59227 4.60146 Alpha virt. eigenvalues -- 4.61889 4.64009 4.66665 4.67616 4.67995 Alpha virt. eigenvalues -- 4.69513 4.78320 4.82131 4.90694 4.96668 Alpha virt. eigenvalues -- 5.03245 5.59352 5.64132 5.86079 5.96993 Alpha virt. eigenvalues -- 6.35210 6.64978 7.33615 7.44965 7.50639 Alpha virt. eigenvalues -- 7.57380 7.59132 7.67914 7.77927 7.81603 Alpha virt. eigenvalues -- 7.99631 8.05336 25.01742 25.11657 25.13810 Alpha virt. eigenvalues -- 25.15979 25.19439 25.22193 25.31099 51.71402 Alpha virt. eigenvalues -- 51.71849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.001145 -0.382951 0.671465 -0.540616 -0.000979 -0.013817 2 C -0.382951 5.738962 -1.038458 0.715777 -0.004715 -0.020152 3 C 0.671465 -1.038458 8.954623 -2.630662 -0.054538 -0.130488 4 C -0.540616 0.715777 -2.630662 7.575615 0.012131 -0.040398 5 O -0.000979 -0.004715 -0.054538 0.012131 8.550429 0.192666 6 C -0.013817 -0.020152 -0.130488 -0.040398 0.192666 4.942759 7 C 0.001472 -0.001900 -0.048507 -0.009483 -0.062375 -0.106272 8 H 0.000011 -0.000238 0.003903 -0.001171 -0.003026 -0.003182 9 H -0.000001 -0.000007 -0.000244 -0.002775 0.009710 -0.105070 10 H -0.000015 -0.000645 0.003070 -0.004281 -0.002462 -0.005339 11 O 0.000505 0.009340 0.035422 -0.054137 -0.040101 0.350009 12 H -0.004709 -0.013413 -0.051467 0.462407 -0.033133 0.007622 13 H 0.002953 -0.006970 -0.038848 0.441594 -0.034363 0.009944 14 H 0.005659 -0.040171 0.489057 -0.081446 0.000703 -0.005150 15 H 0.009851 -0.038812 0.563145 -0.118717 0.002439 -0.000799 16 C -0.282910 0.147786 -0.342773 0.269177 0.006779 0.012509 17 H -0.032176 -0.045567 0.010362 0.019345 0.000054 0.000680 18 H 0.002997 -0.005460 -0.073121 0.046832 0.000082 0.001872 19 H 0.002462 -0.003410 0.012528 -0.034708 -0.000106 -0.001302 20 H -0.037788 0.560986 -0.043585 -0.031030 -0.000595 -0.001301 21 H 0.423247 -0.061922 0.034189 0.004477 0.000075 0.000082 22 H 0.395316 0.069677 -0.064204 0.009754 -0.000033 -0.000006 23 H 0.425510 -0.048485 -0.010973 -0.003729 0.000007 -0.000055 7 8 9 10 11 12 1 C 0.001472 0.000011 -0.000001 -0.000015 0.000505 -0.004709 2 C -0.001900 -0.000238 -0.000007 -0.000645 0.009340 -0.013413 3 C -0.048507 0.003903 -0.000244 0.003070 0.035422 -0.051467 4 C -0.009483 -0.001171 -0.002775 -0.004281 -0.054137 0.462407 5 O -0.062375 -0.003026 0.009710 -0.002462 -0.040101 -0.033133 6 C -0.106272 -0.003182 -0.105070 -0.005339 0.350009 0.007622 7 C 5.540992 0.385145 0.495270 0.391252 0.026011 0.002315 8 H 0.385145 0.520575 -0.023160 -0.025299 0.000531 0.000029 9 H 0.495270 -0.023160 0.491945 -0.023059 0.000397 0.000034 10 H 0.391252 -0.025299 -0.023059 0.519867 0.000380 -0.000024 11 O 0.026011 0.000531 0.000397 0.000380 8.235138 -0.000164 12 H 0.002315 0.000029 0.000034 -0.000024 -0.000164 0.534359 13 H 0.004636 -0.000037 0.000026 0.000029 0.000573 -0.037307 14 H -0.002190 -0.000005 0.000002 -0.000028 -0.000093 0.004786 15 H -0.000545 -0.000046 0.000001 -0.000003 0.000094 -0.005515 16 C 0.001078 -0.000106 -0.000002 0.000048 0.000431 0.000674 17 H 0.000039 0.000000 0.000000 0.000000 0.000002 0.000180 18 H 0.000036 0.000000 0.000000 0.000000 0.000053 -0.002941 19 H -0.000019 0.000000 0.000000 0.000000 -0.000001 0.000182 20 H -0.000217 0.000000 0.000000 0.000000 -0.000003 0.000416 21 H 0.000004 0.000000 0.000000 0.000000 0.000001 -0.000010 22 H -0.000040 0.000000 0.000000 0.000000 0.000000 0.000035 23 H -0.000021 0.000000 0.000000 0.000000 0.000000 -0.000007 13 14 15 16 17 18 1 C 0.002953 0.005659 0.009851 -0.282910 -0.032176 0.002997 2 C -0.006970 -0.040171 -0.038812 0.147786 -0.045567 -0.005460 3 C -0.038848 0.489057 0.563145 -0.342773 0.010362 -0.073121 4 C 0.441594 -0.081446 -0.118717 0.269177 0.019345 0.046832 5 O -0.034363 0.000703 0.002439 0.006779 0.000054 0.000082 6 C 0.009944 -0.005150 -0.000799 0.012509 0.000680 0.001872 7 C 0.004636 -0.002190 -0.000545 0.001078 0.000039 0.000036 8 H -0.000037 -0.000005 -0.000046 -0.000106 0.000000 0.000000 9 H 0.000026 0.000002 0.000001 -0.000002 0.000000 0.000000 10 H 0.000029 -0.000028 -0.000003 0.000048 0.000000 0.000000 11 O 0.000573 -0.000093 0.000094 0.000431 0.000002 0.000053 12 H -0.037307 0.004786 -0.005515 0.000674 0.000180 -0.002941 13 H 0.533269 -0.004011 0.004571 -0.008801 -0.000125 -0.000350 14 H -0.004011 0.551019 -0.038836 0.009733 -0.000155 -0.000105 15 H 0.004571 -0.038836 0.530264 -0.034355 -0.000317 0.000506 16 C -0.008801 0.009733 -0.034355 5.568536 0.438089 0.419651 17 H -0.000125 -0.000155 -0.000317 0.438089 0.544383 -0.026142 18 H -0.000350 -0.000105 0.000506 0.419651 -0.026142 0.545244 19 H 0.000068 -0.000223 0.001022 0.421216 -0.027928 -0.029655 20 H 0.001010 -0.007682 0.005176 -0.091527 -0.004170 -0.005966 21 H -0.000010 -0.000044 -0.000346 -0.014059 0.002611 -0.000008 22 H -0.000027 0.000103 0.001456 -0.018648 -0.000174 -0.000371 23 H 0.000086 0.002229 -0.000078 0.023460 0.000130 -0.000225 19 20 21 22 23 1 C 0.002462 -0.037788 0.423247 0.395316 0.425510 2 C -0.003410 0.560986 -0.061922 0.069677 -0.048485 3 C 0.012528 -0.043585 0.034189 -0.064204 -0.010973 4 C -0.034708 -0.031030 0.004477 0.009754 -0.003729 5 O -0.000106 -0.000595 0.000075 -0.000033 0.000007 6 C -0.001302 -0.001301 0.000082 -0.000006 -0.000055 7 C -0.000019 -0.000217 0.000004 -0.000040 -0.000021 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O -0.000001 -0.000003 0.000001 0.000000 0.000000 12 H 0.000182 0.000416 -0.000010 0.000035 -0.000007 13 H 0.000068 0.001010 -0.000010 -0.000027 0.000086 14 H -0.000223 -0.007682 -0.000044 0.000103 0.002229 15 H 0.001022 0.005176 -0.000346 0.001456 -0.000078 16 C 0.421216 -0.091527 -0.014059 -0.018648 0.023460 17 H -0.027928 -0.004170 0.002611 -0.000174 0.000130 18 H -0.029655 -0.005966 -0.000008 -0.000371 -0.000225 19 H 0.530205 0.004927 0.000051 0.001345 -0.000431 20 H 0.004927 0.586918 -0.006556 0.005355 -0.006753 21 H 0.000051 -0.006556 0.551090 -0.030224 -0.022440 22 H 0.001345 0.005355 -0.030224 0.538238 -0.032054 23 H -0.000431 -0.006753 -0.022440 -0.032054 0.555925 Mulliken charges: 1 1 C -0.646632 2 C 0.470746 3 C -0.249898 4 C -0.003954 5 O -0.538650 6 C 0.915188 7 C -0.616683 8 H 0.146076 9 H 0.156933 10 H 0.146507 11 O -0.564387 12 H 0.135649 13 H 0.132092 14 H 0.116848 15 H 0.119844 16 C -0.525987 17 H 0.120879 18 H 0.127072 19 H 0.123779 20 H 0.072386 21 H 0.119790 22 H 0.124501 23 H 0.117901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.284440 2 C 0.543132 3 C -0.013205 4 C 0.263786 5 O -0.538650 6 C 0.915188 7 C -0.167167 11 O -0.564387 16 C -0.154256 APT charges: 1 1 C 0.039138 2 C 0.125102 3 C 0.041931 4 C 0.500860 5 O -0.950499 6 C 1.156049 7 C -0.092438 8 H 0.028419 9 H 0.022460 10 H 0.028558 11 O -0.674721 12 H -0.024463 13 H -0.034287 14 H -0.020278 15 H -0.020791 16 C 0.020809 17 H -0.016524 18 H -0.010714 19 H -0.009711 20 H -0.057341 21 H -0.024473 22 H -0.011928 23 H -0.015160 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012423 2 C 0.067761 3 C 0.000863 4 C 0.442110 5 O -0.950499 6 C 1.156049 7 C -0.013000 11 O -0.674721 16 C -0.016140 Electronic spatial extent (au): = 2058.0179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9393 Y= -1.9333 Z= 0.4557 Tot= 2.1972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7513 YY= -61.6957 ZZ= -56.1732 XY= 7.9165 XZ= -2.6000 YZ= 1.3706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7887 YY= -4.1556 ZZ= 1.3669 XY= 7.9165 XZ= -2.6000 YZ= 1.3706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.6921 YYY= -4.7133 ZZZ= 0.1895 XYY= 2.9802 XXY= -21.6770 XXZ= 5.5482 XZZ= -6.5553 YZZ= -1.1919 YYZ= -0.0450 XYZ= -4.0602 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2216.9484 YYYY= -354.1161 ZZZZ= -121.5317 XXXY= 79.7828 XXXZ= -27.7809 YYYX= 11.6360 YYYZ= 3.1606 ZZZX= 0.1106 ZZZY= -4.3822 XXYY= -472.8459 XXZZ= -403.5277 YYZZ= -78.2985 XXYZ= 4.8875 YYXZ= -5.5702 ZZXY= 0.3903 N-N= 4.624418421154D+02 E-N=-1.915349541892D+03 KE= 4.226504935043D+02 Exact polarizability: 110.418 -0.352 89.082 -0.342 -1.716 74.488 Approx polarizability: 74.661 -0.554 78.525 0.118 -2.210 72.496 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 --- -0.6501 -0.3964 -0.2640 0.0004 0.0006 0.0007 Low frequencies --- 36.1151 49.2823 58.0903 Diagonal vibrational polarizability: 19.9916456 7.3806428 34.6506500 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 -- 36.1151 49.2823 58.0903 Red. masses -- 1.5379 2.4468 2.1806 Frc consts -- 0.0012 0.0035 0.0043 IR Inten -- 1.4392 0.1987 0.1186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.02 -0.01 -0.13 -0.01 -0.02 -0.05 2 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.02 -0.02 3 6 0.00 0.01 -0.03 0.00 0.03 0.06 0.00 0.01 0.10 4 6 0.00 0.01 0.00 -0.01 0.03 0.08 0.00 0.04 0.19 5 8 0.00 0.01 0.02 0.00 0.05 0.16 0.00 0.01 0.06 6 6 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 7 6 0.00 0.02 0.08 0.00 -0.02 -0.03 -0.01 -0.04 -0.18 8 1 -0.18 0.48 0.27 0.22 -0.42 -0.20 -0.28 0.20 -0.06 9 1 -0.01 -0.10 -0.33 0.01 0.09 0.38 -0.03 -0.15 -0.56 10 1 0.22 -0.28 0.47 -0.24 0.24 -0.37 0.26 -0.20 0.03 11 8 -0.01 -0.03 -0.11 -0.02 -0.06 -0.18 0.01 0.01 0.04 12 1 0.01 0.01 0.00 0.02 0.06 0.06 -0.01 -0.04 0.29 13 1 -0.02 0.01 0.00 -0.04 0.00 0.07 0.02 0.16 0.23 14 1 0.01 0.03 -0.06 -0.03 0.03 0.08 -0.07 0.01 0.11 15 1 -0.01 -0.04 -0.04 0.03 0.04 0.06 0.08 0.00 0.09 16 6 0.02 -0.04 0.11 0.07 -0.03 0.06 0.04 0.02 -0.11 17 1 0.02 -0.02 0.13 0.06 -0.03 0.00 0.02 0.01 -0.21 18 1 0.02 -0.02 0.19 0.07 -0.01 0.17 0.02 0.01 -0.10 19 1 0.03 -0.13 0.09 0.17 -0.10 0.05 0.12 0.08 -0.10 20 1 -0.01 0.11 0.03 -0.08 0.08 0.02 -0.10 -0.08 -0.03 21 1 0.00 0.03 -0.05 -0.03 -0.01 -0.16 -0.04 -0.05 -0.16 22 1 0.00 -0.09 -0.11 0.03 -0.09 -0.16 0.07 0.04 -0.04 23 1 -0.01 0.06 -0.16 -0.08 0.03 -0.19 -0.07 -0.05 0.02 4 5 6 A A A Frequencies -- 97.2759 126.6241 188.7526 Red. masses -- 3.6944 2.0910 2.6860 Frc consts -- 0.0206 0.0198 0.0564 IR Inten -- 1.2300 0.3032 5.0555 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.15 -0.06 0.00 0.03 -0.09 0.00 0.01 0.01 2 6 -0.05 0.00 -0.02 -0.03 0.02 0.05 0.01 0.01 -0.02 3 6 0.03 -0.15 -0.01 0.01 0.03 0.19 0.00 0.00 -0.06 4 6 0.01 -0.15 0.10 -0.02 -0.08 -0.10 -0.01 -0.06 -0.18 5 8 -0.03 -0.10 0.07 -0.03 -0.06 -0.08 0.01 0.05 0.24 6 6 0.04 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.08 7 6 -0.08 0.17 -0.02 -0.04 0.04 -0.01 -0.01 -0.03 -0.13 8 1 -0.14 0.13 -0.03 -0.07 0.06 0.00 -0.23 0.00 -0.11 9 1 0.00 0.31 0.00 -0.02 0.07 -0.04 -0.01 -0.08 -0.36 10 1 -0.21 0.19 -0.04 -0.06 0.02 0.01 0.19 -0.04 -0.11 11 8 0.19 0.01 -0.06 0.03 0.01 0.05 0.02 0.01 0.05 12 1 0.05 -0.19 0.15 -0.13 0.06 -0.28 0.11 0.16 -0.47 13 1 0.00 -0.08 0.12 0.08 -0.29 -0.18 -0.16 -0.40 -0.29 14 1 0.06 -0.11 -0.08 0.08 -0.12 0.41 0.06 -0.06 0.02 15 1 0.09 -0.23 -0.03 -0.01 0.29 0.27 -0.04 0.10 -0.03 16 6 -0.19 0.02 0.00 0.07 0.02 0.02 -0.02 -0.01 0.02 17 1 -0.22 0.11 0.05 -0.02 0.10 -0.20 0.02 -0.04 0.12 18 1 -0.24 -0.03 -0.03 -0.03 -0.03 0.22 0.03 0.02 -0.03 19 1 -0.22 0.02 0.00 0.35 -0.01 0.02 -0.12 -0.03 0.01 20 1 -0.10 0.02 -0.01 -0.15 0.02 0.06 0.05 0.03 -0.02 21 1 0.01 0.28 -0.11 -0.03 0.06 -0.15 0.03 0.03 0.12 22 1 0.18 0.17 -0.07 0.09 -0.04 -0.12 -0.09 -0.06 0.00 23 1 0.18 0.13 -0.05 -0.03 0.06 -0.13 0.06 0.04 -0.06 7 8 9 A A A Frequencies -- 231.1216 248.6117 255.0251 Red. masses -- 1.4260 1.7825 2.0233 Frc consts -- 0.0449 0.0649 0.0775 IR Inten -- 1.4178 2.5033 1.4984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.06 0.05 0.01 -0.01 -0.14 -0.06 -0.05 2 6 0.02 0.04 -0.02 -0.02 -0.07 0.01 -0.06 0.03 0.00 3 6 0.01 0.04 -0.06 -0.01 -0.07 0.06 -0.03 0.05 0.07 4 6 -0.03 0.00 0.02 0.05 0.00 0.01 0.00 0.03 0.01 5 8 -0.01 -0.06 0.02 0.01 0.09 -0.01 0.06 -0.03 -0.02 6 6 0.00 -0.04 0.01 0.00 0.06 -0.01 0.08 -0.02 -0.01 7 6 -0.05 0.03 0.00 0.09 -0.05 0.01 0.08 -0.01 0.01 8 1 -0.10 0.03 0.00 0.17 -0.05 0.00 0.11 -0.01 0.01 9 1 -0.01 0.10 -0.02 0.03 -0.16 0.03 0.07 -0.03 0.03 10 1 -0.11 0.03 0.00 0.18 -0.04 0.00 0.08 -0.02 0.01 11 8 0.05 -0.03 0.00 -0.07 0.05 -0.01 0.12 -0.01 0.00 12 1 -0.05 -0.04 0.08 0.08 0.02 -0.01 -0.05 0.04 -0.01 13 1 -0.08 0.06 0.05 0.11 -0.01 0.00 0.03 0.00 0.00 14 1 0.03 0.07 -0.11 -0.05 -0.09 0.10 -0.05 0.00 0.15 15 1 0.02 -0.03 -0.08 -0.01 -0.01 0.07 0.00 0.15 0.09 16 6 0.07 0.04 -0.03 -0.11 -0.04 -0.03 -0.10 0.04 0.00 17 1 -0.04 0.15 -0.26 -0.25 0.17 -0.22 0.04 -0.12 0.29 18 1 -0.06 -0.03 0.17 -0.31 -0.18 0.14 0.07 0.13 -0.31 19 1 0.36 0.01 -0.04 0.15 -0.06 -0.03 -0.49 0.13 0.01 20 1 0.07 0.04 -0.02 -0.07 -0.09 0.01 -0.09 0.03 0.00 21 1 0.07 0.04 0.49 0.07 0.22 0.32 -0.07 -0.08 0.16 22 1 -0.40 -0.33 0.00 -0.14 -0.28 -0.08 -0.30 -0.31 -0.11 23 1 0.12 0.15 -0.26 0.30 0.16 -0.32 -0.15 0.08 -0.27 10 11 12 A A A Frequencies -- 278.5737 393.6951 401.4641 Red. masses -- 1.5148 2.5677 2.2686 Frc consts -- 0.0693 0.2345 0.2154 IR Inten -- 0.9902 1.0730 3.3756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.03 0.10 -0.06 -0.01 0.03 0.15 0.05 2 6 -0.06 0.01 -0.01 0.09 -0.06 -0.07 -0.10 -0.05 -0.09 3 6 -0.04 0.01 -0.04 0.03 0.15 0.03 -0.10 0.04 0.01 4 6 -0.01 0.03 -0.02 0.01 0.15 -0.01 -0.07 0.07 0.00 5 8 0.04 0.00 0.02 0.07 0.00 -0.01 -0.01 -0.01 -0.01 6 6 0.06 0.00 0.01 0.02 -0.08 0.02 0.01 -0.01 0.00 7 6 0.08 -0.02 0.00 -0.11 0.06 -0.01 0.03 -0.02 0.01 8 1 0.09 -0.02 0.00 -0.26 0.05 0.00 0.07 -0.02 0.01 9 1 0.06 -0.06 0.00 0.02 0.26 -0.07 0.01 -0.07 0.03 10 1 0.11 -0.02 0.00 -0.27 0.05 -0.01 0.06 -0.03 0.01 11 8 0.09 0.00 0.00 -0.02 -0.09 0.03 0.09 0.00 0.00 12 1 -0.01 0.03 -0.03 -0.10 0.15 -0.01 -0.11 0.06 0.01 13 1 -0.04 0.02 -0.03 -0.02 0.14 -0.02 -0.09 0.07 0.00 14 1 -0.05 0.04 -0.08 -0.12 0.05 0.22 -0.20 -0.01 0.12 15 1 -0.06 -0.03 -0.05 0.06 0.34 0.08 -0.07 0.16 0.04 16 6 -0.06 -0.01 0.02 -0.13 -0.08 0.01 0.07 -0.16 -0.02 17 1 -0.23 0.23 -0.27 -0.22 0.19 0.12 0.17 -0.35 0.05 18 1 -0.29 -0.14 0.36 -0.32 -0.25 0.06 0.24 0.03 0.09 19 1 0.35 -0.13 0.00 -0.15 -0.22 -0.02 0.02 -0.31 -0.05 20 1 -0.04 0.02 -0.01 0.12 -0.07 -0.08 -0.11 -0.06 -0.09 21 1 -0.11 -0.18 -0.24 0.10 -0.07 -0.02 -0.04 0.39 0.19 22 1 0.05 0.24 0.08 0.09 -0.02 0.00 -0.06 0.25 0.09 23 1 -0.28 -0.15 0.29 0.11 -0.09 0.02 0.37 0.07 0.08 13 14 15 A A A Frequencies -- 457.0885 488.9217 610.6932 Red. masses -- 2.2289 3.1908 2.6986 Frc consts -- 0.2744 0.4494 0.5930 IR Inten -- 3.5685 2.8202 3.9247 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.04 -0.12 0.09 0.01 0.00 0.00 0.00 2 6 -0.02 -0.09 0.19 -0.14 -0.01 0.04 0.00 0.00 0.00 3 6 -0.14 0.01 -0.03 -0.02 -0.12 0.01 0.00 0.00 0.01 4 6 -0.06 0.11 -0.05 0.17 0.04 -0.03 0.00 0.00 -0.01 5 8 0.01 0.01 0.01 0.17 0.07 -0.02 -0.01 -0.03 -0.11 6 6 0.01 -0.04 0.02 0.09 -0.09 0.02 0.01 0.09 0.32 7 6 -0.01 -0.01 0.00 -0.05 0.09 -0.02 0.00 0.01 0.03 8 1 -0.04 -0.02 0.00 -0.29 0.09 -0.01 -0.47 -0.37 -0.08 9 1 0.01 0.01 -0.01 0.15 0.40 -0.13 -0.02 -0.09 -0.31 10 1 -0.02 -0.01 0.00 -0.28 0.09 -0.03 0.45 0.26 -0.29 11 8 0.08 -0.04 0.01 -0.13 -0.10 0.03 0.00 -0.03 -0.12 12 1 -0.07 0.10 -0.04 0.25 0.04 -0.04 -0.04 -0.07 0.08 13 1 -0.11 0.10 -0.05 0.24 0.01 -0.05 0.05 0.10 0.03 14 1 -0.16 0.14 -0.24 -0.03 -0.04 -0.10 0.01 -0.01 0.02 15 1 -0.39 -0.21 -0.09 -0.10 -0.21 -0.01 0.00 0.02 0.01 16 6 0.01 0.05 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 -0.19 0.08 -0.21 -0.13 0.00 0.00 0.01 18 1 0.01 0.00 -0.20 0.16 0.13 0.03 0.00 0.00 0.00 19 1 0.07 0.36 0.05 0.11 0.03 0.00 0.00 0.00 0.00 20 1 0.00 -0.09 0.19 -0.21 -0.01 0.04 -0.01 0.00 0.00 21 1 -0.03 0.16 -0.17 -0.14 0.15 0.04 0.00 0.00 0.00 22 1 0.36 -0.21 -0.11 -0.13 0.09 0.01 0.00 0.00 0.00 23 1 0.12 0.06 -0.18 -0.05 0.08 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 651.9102 797.0472 835.4972 Red. masses -- 4.6050 1.2269 2.4694 Frc consts -- 1.1531 0.4592 1.0156 IR Inten -- 4.9888 0.5629 3.4224 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.02 0.02 0.00 -0.12 0.09 0.03 2 6 0.00 -0.01 0.02 0.01 0.01 0.01 0.02 -0.02 0.14 3 6 -0.06 0.08 -0.02 0.04 0.06 0.07 0.12 0.11 -0.06 4 6 -0.15 -0.08 0.03 0.01 0.02 0.05 0.05 -0.01 -0.03 5 8 0.02 -0.19 0.05 0.00 -0.03 -0.01 0.03 -0.07 0.03 6 6 0.14 0.01 0.00 -0.01 0.01 0.00 -0.02 0.04 -0.01 7 6 0.28 0.23 -0.07 -0.01 0.00 0.00 -0.05 -0.02 0.00 8 1 0.23 0.22 -0.08 0.00 -0.02 0.00 0.03 -0.02 0.00 9 1 0.36 0.34 -0.11 -0.02 -0.03 0.00 -0.11 -0.11 0.04 10 1 0.24 0.23 -0.07 0.03 0.01 -0.01 0.01 -0.03 0.02 11 8 -0.23 -0.01 0.01 0.00 0.01 0.00 -0.02 0.05 -0.01 12 1 -0.27 -0.09 0.05 -0.24 0.27 -0.29 0.08 -0.14 0.13 13 1 -0.29 -0.05 0.04 0.19 -0.38 -0.10 -0.10 0.18 0.04 14 1 -0.06 0.07 0.00 -0.04 0.36 -0.39 0.29 0.02 0.05 15 1 -0.08 0.08 -0.02 0.08 -0.48 -0.09 0.06 0.24 -0.02 16 6 0.01 -0.01 0.00 0.00 -0.06 -0.04 -0.03 -0.17 -0.06 17 1 0.00 0.00 0.00 -0.02 0.02 0.03 -0.06 -0.21 -0.25 18 1 -0.01 -0.03 -0.04 -0.05 -0.11 -0.04 -0.05 -0.25 -0.27 19 1 -0.01 0.02 0.00 -0.06 -0.09 -0.05 0.02 0.11 0.00 20 1 0.05 -0.01 0.01 -0.07 -0.04 0.00 0.19 0.01 0.14 21 1 -0.01 0.05 -0.03 -0.01 0.02 0.02 -0.26 0.25 -0.16 22 1 0.10 -0.04 -0.01 -0.04 0.03 0.00 0.17 -0.09 -0.05 23 1 0.07 -0.01 -0.02 -0.01 0.02 0.00 -0.18 0.21 -0.14 19 20 21 A A A Frequencies -- 916.7314 937.3944 967.6410 Red. masses -- 4.4174 1.1513 1.4923 Frc consts -- 2.1873 0.5960 0.8233 IR Inten -- 15.5781 1.0077 4.4310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.02 0.02 0.01 0.07 -0.01 0.08 -0.03 2 6 0.10 0.05 0.05 -0.01 0.02 0.01 0.08 0.01 0.02 3 6 0.05 -0.04 0.02 -0.01 0.01 0.01 -0.04 -0.05 0.07 4 6 -0.16 -0.06 0.02 0.00 -0.01 0.00 0.01 0.03 -0.08 5 8 -0.17 0.27 -0.07 0.00 0.00 0.00 0.01 -0.04 0.03 6 6 -0.01 -0.12 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.15 0.04 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 8 1 -0.05 0.08 0.01 0.00 0.00 0.00 0.08 0.02 -0.02 9 1 0.36 0.36 -0.11 0.00 0.00 0.00 -0.08 -0.08 0.03 10 1 -0.05 0.07 -0.05 -0.01 0.00 0.00 0.06 0.00 0.01 11 8 0.07 -0.17 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 -0.05 -0.04 0.00 0.03 -0.03 0.02 0.07 -0.13 0.15 13 1 -0.07 0.01 0.03 0.00 0.02 0.01 -0.08 0.27 0.01 14 1 0.29 -0.07 0.01 0.05 0.02 -0.03 0.09 0.01 -0.05 15 1 0.15 -0.07 0.02 -0.05 -0.03 0.00 -0.44 -0.13 0.06 16 6 0.02 -0.12 -0.05 -0.03 0.04 -0.07 0.07 -0.02 -0.05 17 1 -0.04 0.04 -0.02 0.08 -0.07 0.18 0.00 0.33 0.27 18 1 -0.11 -0.29 -0.22 0.08 0.23 0.34 -0.17 -0.25 -0.06 19 1 -0.07 -0.02 -0.04 -0.02 -0.45 -0.16 -0.19 -0.19 -0.08 20 1 0.17 0.05 0.05 0.10 -0.37 -0.10 -0.21 -0.12 0.01 21 1 -0.01 -0.06 -0.06 -0.05 -0.02 -0.18 0.13 -0.17 0.08 22 1 -0.01 -0.06 -0.03 0.30 -0.33 -0.05 -0.25 0.10 0.00 23 1 -0.29 0.20 -0.08 -0.23 0.22 -0.19 -0.18 0.06 0.05 22 23 24 A A A Frequencies -- 978.3754 991.7514 1008.1838 Red. masses -- 1.4593 2.2703 1.6538 Frc consts -- 0.8230 1.3156 0.9904 IR Inten -- 0.4161 3.1205 1.1398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.00 -0.07 -0.01 0.01 0.05 -0.10 -0.03 2 6 0.00 -0.06 -0.02 0.00 -0.06 -0.02 -0.10 0.03 0.04 3 6 -0.01 0.04 -0.01 0.04 -0.03 -0.02 0.09 0.09 0.04 4 6 -0.02 -0.07 0.01 0.11 0.11 -0.02 0.01 -0.03 -0.07 5 8 0.02 0.03 -0.01 -0.09 -0.03 0.01 -0.03 0.03 0.01 6 6 0.03 0.01 0.00 -0.11 -0.05 0.02 -0.02 -0.02 0.01 7 6 0.00 -0.05 0.01 0.01 0.16 -0.04 0.01 0.02 -0.01 8 1 -0.14 -0.03 0.03 0.45 0.10 -0.10 0.08 0.04 -0.01 9 1 0.09 0.10 -0.03 -0.25 -0.28 0.09 -0.01 -0.01 0.01 10 1 -0.15 -0.04 0.00 0.46 0.13 0.00 0.05 0.01 0.01 11 8 0.00 0.02 -0.01 0.02 -0.11 0.03 0.01 -0.03 0.01 12 1 0.01 -0.08 0.03 0.09 0.13 -0.06 0.10 -0.19 0.15 13 1 -0.01 -0.02 0.03 0.14 0.01 -0.05 -0.06 0.24 0.04 14 1 0.09 0.04 -0.03 -0.09 -0.05 0.04 0.50 0.18 -0.19 15 1 0.01 -0.01 -0.02 0.14 0.03 -0.01 -0.15 -0.10 -0.01 16 6 0.09 0.06 0.01 0.02 0.05 0.03 -0.04 0.00 -0.03 17 1 0.00 0.42 0.28 0.00 0.13 0.08 0.01 -0.14 -0.02 18 1 -0.15 -0.17 -0.01 -0.02 0.02 0.04 0.05 0.13 0.11 19 1 -0.15 -0.05 -0.01 -0.01 0.04 0.03 0.00 -0.12 -0.05 20 1 0.06 -0.19 -0.06 0.11 -0.12 -0.04 -0.42 -0.02 0.04 21 1 -0.35 0.45 -0.06 -0.22 0.25 -0.07 0.03 0.04 0.11 22 1 0.18 0.09 0.01 0.11 0.02 0.00 -0.03 0.11 0.04 23 1 0.34 -0.10 -0.03 0.13 -0.01 -0.04 0.32 -0.24 0.11 25 26 27 A A A Frequencies -- 1069.0857 1079.2927 1102.2075 Red. masses -- 2.8847 1.7694 2.7696 Frc consts -- 1.9426 1.2144 1.9824 IR Inten -- 101.5478 4.0479 30.9349 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.05 -0.04 0.03 2 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.02 0.12 -0.01 3 6 -0.08 0.04 -0.01 0.00 0.00 0.00 -0.20 0.13 -0.02 4 6 -0.13 -0.16 0.06 0.00 0.00 0.00 0.22 -0.11 0.03 5 8 0.21 0.11 -0.04 0.00 -0.01 -0.03 -0.10 -0.01 0.01 6 6 -0.01 -0.01 0.00 0.01 0.05 0.19 -0.02 -0.01 0.00 7 6 -0.13 0.11 -0.03 -0.01 -0.05 -0.16 0.04 -0.01 0.00 8 1 0.37 0.00 -0.10 0.42 0.47 0.01 -0.03 0.02 0.01 9 1 -0.47 -0.46 0.15 0.02 0.10 0.35 0.10 0.09 -0.03 10 1 0.37 0.04 0.06 -0.41 -0.38 0.29 -0.03 0.01 -0.02 11 8 0.00 -0.06 0.02 0.00 -0.01 -0.04 0.01 -0.02 0.01 12 1 0.03 -0.10 0.00 -0.01 0.00 0.00 0.40 -0.16 0.07 13 1 0.04 -0.14 0.05 0.02 0.00 0.00 0.42 -0.17 0.01 14 1 0.04 0.01 0.01 -0.03 0.00 0.00 -0.26 0.16 -0.03 15 1 0.00 0.03 -0.01 0.02 -0.01 0.00 -0.31 0.17 -0.01 16 6 0.02 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.06 -0.03 17 1 -0.01 0.06 0.01 0.00 0.00 -0.01 -0.04 0.08 -0.01 18 1 -0.06 -0.12 -0.08 0.00 0.00 0.00 -0.07 -0.17 -0.13 19 1 -0.05 -0.01 -0.02 0.00 0.01 0.00 -0.07 -0.03 -0.03 20 1 0.07 0.14 0.01 0.02 0.00 0.00 0.13 0.30 0.02 21 1 0.02 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.02 22 1 0.09 -0.06 0.00 0.01 -0.01 0.00 0.14 -0.08 0.01 23 1 0.01 0.00 -0.02 -0.01 0.01 0.00 0.05 0.00 -0.03 28 29 30 A A A Frequencies -- 1170.1713 1198.7141 1207.4664 Red. masses -- 2.3146 1.8935 1.7576 Frc consts -- 1.8673 1.6030 1.5098 IR Inten -- 2.2824 2.2164 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.07 -0.03 -0.02 0.04 -0.07 -0.04 -0.08 2 6 -0.09 0.20 0.01 0.07 0.04 -0.14 0.15 0.06 0.09 3 6 -0.01 -0.15 0.01 -0.03 -0.02 0.15 -0.03 -0.05 0.02 4 6 -0.03 0.13 -0.01 -0.02 -0.02 -0.13 -0.01 0.01 0.03 5 8 0.00 -0.05 0.01 0.01 0.00 0.04 0.00 0.00 -0.01 6 6 0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 7 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 9 1 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.01 10 1 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 11 8 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.05 0.18 -0.07 -0.19 -0.27 0.20 0.01 0.06 -0.03 13 1 -0.08 0.04 -0.04 0.18 0.38 0.00 -0.04 -0.07 0.00 14 1 0.25 -0.22 0.07 -0.09 0.17 -0.14 -0.03 -0.07 0.06 15 1 0.27 -0.02 0.04 0.00 -0.36 0.05 -0.25 0.00 0.04 16 6 0.05 -0.06 -0.07 -0.04 -0.02 0.06 -0.08 0.01 -0.08 17 1 -0.02 0.18 0.07 -0.04 -0.16 -0.20 0.06 -0.27 0.00 18 1 -0.12 -0.24 -0.11 0.09 0.07 -0.11 0.08 0.23 0.19 19 1 -0.16 -0.13 -0.08 0.12 0.22 0.10 0.10 -0.32 -0.15 20 1 -0.07 0.48 0.07 0.33 0.10 -0.14 0.42 0.21 0.12 21 1 -0.10 0.10 -0.07 -0.14 0.12 -0.10 -0.13 0.23 0.13 22 1 0.36 -0.17 0.02 0.19 -0.07 0.00 -0.10 0.31 0.02 23 1 0.20 -0.04 -0.07 0.05 0.06 -0.11 0.28 -0.20 0.08 31 32 33 A A A Frequencies -- 1264.4347 1275.2468 1308.9014 Red. masses -- 1.4043 2.9713 1.2792 Frc consts -- 1.3228 2.8470 1.2913 IR Inten -- 81.5794 383.4750 7.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.01 0.00 -0.01 0.02 0.02 -0.05 2 6 -0.04 -0.03 0.09 -0.02 -0.01 0.05 -0.04 -0.01 0.02 3 6 0.00 0.01 -0.03 0.01 0.01 -0.02 -0.11 0.01 0.02 4 6 -0.02 -0.03 -0.07 0.06 -0.02 -0.04 -0.02 0.04 0.00 5 8 0.04 0.00 0.04 -0.15 0.05 0.01 -0.02 -0.02 0.01 6 6 -0.09 0.00 0.00 0.35 -0.02 -0.01 0.05 0.00 0.00 7 6 0.02 -0.01 0.00 -0.09 0.03 -0.01 -0.01 0.00 0.00 8 1 0.00 0.06 0.02 -0.02 -0.22 -0.09 -0.02 -0.03 -0.01 9 1 0.09 0.10 -0.03 -0.35 -0.38 0.12 -0.04 -0.04 0.01 10 1 0.00 0.03 -0.05 0.00 -0.14 0.19 -0.02 -0.02 0.03 11 8 0.01 0.00 0.00 -0.04 -0.01 0.01 -0.01 0.00 0.00 12 1 -0.35 -0.18 0.12 -0.46 -0.13 0.08 0.21 0.03 0.01 13 1 0.53 0.22 -0.02 -0.01 0.10 0.01 0.24 -0.02 -0.03 14 1 -0.30 0.00 0.04 -0.28 0.03 0.02 0.61 -0.03 -0.07 15 1 0.45 0.00 -0.05 0.24 0.03 -0.03 0.35 -0.01 -0.01 16 6 0.02 0.02 -0.05 0.02 0.01 -0.03 0.00 -0.01 0.01 17 1 0.06 0.03 0.12 0.03 0.02 0.07 -0.02 0.04 0.00 18 1 -0.07 -0.03 0.11 -0.05 -0.03 0.05 0.02 0.01 0.01 19 1 -0.07 -0.16 -0.08 -0.05 -0.09 -0.05 0.01 0.07 0.03 20 1 0.08 0.14 0.13 -0.07 0.08 0.08 0.45 -0.29 -0.08 21 1 0.07 -0.04 0.07 0.03 -0.02 0.03 0.11 -0.09 0.07 22 1 -0.09 0.05 0.00 -0.04 0.01 0.00 -0.13 0.06 -0.02 23 1 -0.02 -0.05 0.07 -0.03 -0.01 0.03 0.00 -0.06 0.08 34 35 36 A A A Frequencies -- 1326.9696 1374.2817 1384.6858 Red. masses -- 1.1144 1.4259 1.4274 Frc consts -- 1.1561 1.5867 1.6125 IR Inten -- 0.2112 1.3961 2.0962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.02 -0.05 -0.03 -0.02 0.01 2 6 -0.01 -0.03 0.03 -0.06 0.15 0.05 0.14 0.06 0.02 3 6 -0.01 0.03 0.06 0.04 -0.03 0.00 -0.08 0.00 -0.03 4 6 0.00 -0.01 -0.04 0.03 -0.02 -0.01 -0.04 0.01 -0.01 5 8 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.03 0.03 0.01 -0.03 -0.03 -0.01 9 1 0.00 0.00 0.00 0.02 0.03 -0.01 -0.02 -0.03 0.01 10 1 0.00 0.00 0.00 0.02 0.02 -0.03 -0.03 -0.02 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.54 -0.05 0.02 -0.13 -0.02 -0.01 0.22 -0.02 0.03 13 1 -0.53 0.03 0.00 -0.24 0.04 0.02 0.22 0.00 -0.03 14 1 -0.30 0.14 -0.06 -0.37 0.02 0.02 -0.06 -0.03 0.00 15 1 0.47 -0.18 -0.01 0.00 0.02 0.01 0.40 0.06 -0.03 16 6 0.00 0.01 -0.03 0.02 -0.02 0.04 -0.04 -0.02 0.02 17 1 0.01 0.04 0.07 -0.03 -0.05 -0.17 -0.02 -0.09 -0.04 18 1 -0.01 0.01 0.06 -0.06 -0.16 -0.15 0.06 0.03 -0.10 19 1 -0.01 -0.05 -0.03 -0.08 -0.01 0.03 0.13 0.01 0.03 20 1 0.08 0.16 0.07 0.24 -0.70 -0.18 -0.70 -0.34 -0.04 21 1 0.02 0.00 0.03 0.08 -0.03 0.14 -0.06 0.08 0.03 22 1 -0.02 0.00 0.00 0.02 0.08 -0.02 0.11 0.08 0.03 23 1 -0.03 -0.01 0.03 0.11 -0.12 0.07 0.04 0.03 -0.07 37 38 39 A A A Frequencies -- 1417.5879 1420.1635 1436.3974 Red. masses -- 1.3468 1.2688 1.4040 Frc consts -- 1.5946 1.5077 1.7068 IR Inten -- 50.2374 8.4734 5.6039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.08 0.07 -0.01 0.05 -0.04 0.01 2 6 0.03 -0.02 0.00 0.01 -0.04 -0.01 -0.03 0.00 0.00 3 6 -0.07 0.00 0.00 -0.01 0.01 0.00 0.06 0.01 0.00 4 6 0.07 -0.02 0.00 0.00 0.00 0.00 -0.09 0.03 -0.01 5 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 6 6 0.03 -0.01 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 7 6 -0.10 -0.08 0.03 0.02 0.02 -0.01 -0.06 -0.04 0.01 8 1 0.42 0.27 0.11 -0.09 -0.06 -0.02 0.20 0.10 0.04 9 1 0.20 0.39 -0.12 -0.04 -0.08 0.02 0.08 0.18 -0.05 10 1 0.40 0.17 -0.26 -0.09 -0.04 0.06 0.20 0.06 -0.10 11 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.29 0.00 -0.02 0.06 0.00 0.01 0.41 -0.01 0.05 13 1 -0.24 0.02 0.03 0.02 -0.02 -0.01 0.34 -0.06 -0.05 14 1 0.17 0.00 -0.05 0.05 0.00 0.01 -0.12 -0.03 0.09 15 1 0.16 0.04 0.00 0.00 -0.02 -0.01 -0.13 -0.10 -0.02 16 6 -0.01 0.01 0.00 0.01 0.08 0.05 0.02 0.06 0.05 17 1 0.02 -0.05 0.01 0.07 -0.26 -0.24 0.03 -0.16 -0.26 18 1 -0.01 0.00 -0.01 -0.17 -0.19 -0.24 -0.13 -0.16 -0.21 19 1 0.04 -0.02 0.00 -0.06 -0.39 -0.06 -0.13 -0.33 -0.05 20 1 -0.09 0.03 0.02 -0.03 0.09 0.02 0.06 0.02 -0.01 21 1 0.04 -0.09 0.02 0.17 -0.36 0.08 -0.10 0.20 -0.08 22 1 0.08 -0.06 -0.03 0.31 -0.28 -0.12 -0.20 0.11 0.06 23 1 0.09 -0.02 0.02 0.35 -0.12 0.16 -0.20 0.07 -0.07 40 41 42 A A A Frequencies -- 1441.8917 1500.5958 1507.5853 Red. masses -- 1.3715 1.0545 1.0790 Frc consts -- 1.6800 1.3990 1.4448 IR Inten -- 10.7991 15.7690 0.3976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 2 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.08 0.00 -0.01 0.00 0.00 0.00 -0.02 0.06 -0.02 4 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 5 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 7 6 -0.04 -0.03 0.01 0.03 -0.03 0.01 0.00 0.00 0.00 8 1 0.13 0.06 0.03 -0.18 0.56 0.24 -0.01 -0.02 -0.01 9 1 0.05 0.11 -0.03 -0.19 -0.37 0.11 0.01 0.02 0.02 10 1 0.13 0.03 -0.06 -0.21 0.36 -0.48 0.03 -0.02 0.03 11 8 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 12 1 0.32 -0.02 0.04 0.01 0.01 -0.01 -0.01 0.10 -0.13 13 1 0.31 -0.04 -0.04 0.01 0.01 0.00 -0.02 0.15 0.06 14 1 -0.22 0.01 0.04 0.00 -0.02 0.03 0.06 -0.24 0.41 15 1 -0.18 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.46 -0.15 16 6 -0.01 -0.07 -0.04 0.00 0.00 0.00 0.03 -0.01 0.00 17 1 -0.06 0.23 0.21 -0.01 0.01 -0.01 -0.06 0.03 -0.25 18 1 0.15 0.16 0.20 0.01 0.01 0.00 0.03 0.06 0.24 19 1 0.06 0.31 0.04 -0.01 0.00 0.00 -0.36 0.07 0.01 20 1 0.05 -0.03 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 21 1 0.14 -0.26 0.12 0.00 0.00 0.01 0.09 -0.13 0.14 22 1 0.27 -0.18 -0.10 0.01 0.00 0.00 0.19 0.26 0.05 23 1 0.27 -0.12 0.14 0.00 0.00 0.00 0.02 0.12 -0.22 43 44 45 A A A Frequencies -- 1508.4945 1516.6225 1521.9984 Red. masses -- 1.0450 1.0544 1.0559 Frc consts -- 1.4011 1.4290 1.4411 IR Inten -- 8.8388 1.0900 3.9511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.03 -0.01 -0.01 -0.03 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 3 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.03 0.01 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.48 0.10 0.05 0.01 -0.02 -0.01 0.00 0.01 0.00 9 1 0.03 0.20 0.69 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.48 -0.07 0.06 0.00 -0.01 0.01 0.00 0.00 0.00 11 8 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 -0.04 0.07 -0.10 -0.02 -0.04 0.06 13 1 0.00 -0.01 0.00 -0.01 0.12 0.05 0.00 -0.07 -0.02 14 1 0.00 0.01 -0.01 0.02 -0.16 0.27 0.02 0.15 -0.26 15 1 0.00 0.01 0.00 -0.02 -0.30 -0.10 0.00 0.28 0.09 16 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.02 -0.01 0.02 17 1 0.00 0.00 0.01 -0.11 0.25 0.05 -0.12 0.13 -0.29 18 1 0.00 0.00 -0.01 0.23 0.14 -0.32 0.13 0.13 0.07 19 1 0.01 0.00 0.00 0.23 -0.20 -0.03 -0.29 -0.08 -0.01 20 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.08 0.01 21 1 0.00 0.01 -0.01 -0.05 0.27 0.15 0.07 0.18 0.49 22 1 -0.01 -0.01 0.00 0.01 -0.31 -0.10 0.37 0.07 -0.03 23 1 0.00 -0.01 0.01 -0.22 -0.19 0.36 -0.35 -0.01 0.09 46 47 48 A A A Frequencies -- 1530.0425 1539.3016 1539.8124 Red. masses -- 1.0590 1.0829 1.0457 Frc consts -- 1.4607 1.5118 1.4608 IR Inten -- 5.2053 5.6986 15.1306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.00 0.02 2 6 -0.04 -0.01 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.03 3 6 0.01 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 4 6 0.00 0.01 0.00 0.01 0.07 -0.02 0.00 0.01 -0.01 5 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.09 -0.11 -0.38 0.52 -0.06 -0.08 0.11 13 1 -0.01 -0.10 -0.04 -0.10 -0.59 -0.22 -0.03 -0.11 -0.04 14 1 0.02 -0.04 0.07 0.04 -0.11 0.18 -0.02 0.04 -0.06 15 1 -0.04 -0.08 -0.03 0.00 -0.20 -0.07 0.03 0.07 0.02 16 6 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.03 17 1 0.11 -0.07 0.37 0.00 -0.03 -0.05 -0.23 0.41 -0.15 18 1 -0.09 -0.13 -0.26 -0.02 0.00 0.10 0.37 0.27 -0.31 19 1 0.46 -0.03 0.00 -0.09 0.07 0.01 0.03 -0.31 -0.04 20 1 0.06 0.02 -0.01 -0.03 -0.02 -0.01 0.05 0.02 0.04 21 1 0.14 -0.08 0.35 -0.03 0.06 -0.02 0.04 -0.24 -0.19 22 1 0.34 0.35 0.06 -0.04 -0.11 -0.03 -0.09 0.21 0.08 23 1 -0.16 0.16 -0.24 -0.02 -0.06 0.10 0.23 0.13 -0.27 49 50 51 A A A Frequencies -- 1769.4787 3043.0933 3052.7880 Red. masses -- 10.5616 1.0804 1.0359 Frc consts -- 19.4837 5.8950 5.6881 IR Inten -- 233.2657 6.2032 20.8514 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 -0.03 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 -0.02 0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 4 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.72 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.26 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.15 0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 -0.45 0.13 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.12 0.01 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.12 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 14 1 0.04 -0.02 0.00 -0.01 -0.06 -0.05 0.01 0.08 0.05 15 1 0.03 -0.01 0.00 0.01 -0.07 0.26 0.00 0.03 -0.11 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 17 1 0.00 0.00 0.00 0.04 0.02 -0.01 -0.23 -0.09 0.06 18 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.16 -0.15 0.05 19 1 0.00 0.00 0.00 0.00 -0.04 0.18 0.01 0.07 -0.31 20 1 0.00 0.00 0.00 -0.05 0.23 -0.90 0.00 0.02 -0.06 21 1 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.40 0.20 -0.14 22 1 0.00 0.00 0.00 0.01 -0.03 0.11 0.04 -0.14 0.55 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 -0.38 -0.26 52 53 54 A A A Frequencies -- 3054.0090 3058.2335 3083.4491 Red. masses -- 1.0407 1.0572 1.0594 Frc consts -- 5.7187 5.8256 5.9344 IR Inten -- 16.6377 24.4755 17.8714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 0.00 -0.05 0.03 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.05 -0.04 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 -0.39 -0.33 13 1 0.00 -0.02 0.05 0.00 -0.03 0.11 0.04 -0.26 0.80 14 1 0.03 0.21 0.15 0.06 0.44 0.30 -0.02 -0.11 -0.07 15 1 -0.02 0.08 -0.33 -0.02 0.16 -0.62 0.00 -0.01 0.06 16 6 -0.01 -0.03 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.39 0.16 -0.11 -0.15 -0.06 0.04 -0.01 -0.01 0.00 18 1 -0.28 0.28 -0.08 0.11 -0.11 0.03 -0.02 0.02 -0.01 19 1 -0.01 -0.13 0.55 0.00 0.04 -0.18 0.00 0.01 -0.04 20 1 0.00 -0.01 0.05 -0.01 0.07 -0.28 0.00 -0.01 0.03 21 1 0.16 0.08 -0.06 -0.17 -0.08 0.06 0.01 0.00 0.00 22 1 0.02 -0.06 0.23 -0.01 0.05 -0.18 0.00 0.00 0.00 23 1 -0.04 -0.17 -0.11 0.03 0.16 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3091.1493 3108.2395 3133.1032 Red. masses -- 1.0353 1.1025 1.1011 Frc consts -- 5.8284 6.2756 6.3683 IR Inten -- 2.8183 8.1350 5.0065 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 0.02 0.00 -0.05 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 0.00 -0.01 -0.04 -0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.21 0.58 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.40 0.25 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.48 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 -0.02 0.00 -0.21 -0.16 0.00 -0.03 -0.02 13 1 0.00 -0.02 0.05 0.00 0.03 -0.08 0.00 0.02 -0.04 14 1 0.00 -0.01 -0.01 0.09 0.62 0.39 0.00 -0.02 -0.01 15 1 0.00 0.00 0.00 0.02 -0.16 0.56 0.00 0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 0.06 17 1 0.00 0.00 0.00 0.02 0.01 0.00 0.48 0.19 -0.11 18 1 0.00 0.00 0.00 -0.04 0.04 -0.01 -0.17 0.16 -0.03 19 1 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 0.11 -0.54 20 1 0.00 0.00 0.00 0.00 -0.02 0.09 0.00 0.00 -0.02 21 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.26 -0.13 0.08 22 1 0.00 0.00 0.00 0.00 0.02 -0.06 0.04 -0.12 0.43 23 1 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.05 0.21 0.12 58 59 60 A A A Frequencies -- 3137.1860 3143.8028 3145.4947 Red. masses -- 1.1008 1.1039 1.1032 Frc consts -- 6.3831 6.4281 6.4311 IR Inten -- 44.1290 14.4346 44.1369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.07 0.05 0.05 0.00 0.04 0.05 0.01 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 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.04 0.03 -0.01 0.27 0.21 0.01 -0.30 -0.23 13 1 0.00 -0.01 0.02 0.01 -0.08 0.23 -0.01 0.09 -0.24 14 1 -0.01 -0.05 -0.03 0.01 0.08 0.05 -0.01 -0.11 -0.07 15 1 0.00 0.02 -0.05 0.00 -0.03 0.09 -0.01 0.03 -0.10 16 6 -0.02 -0.03 0.04 -0.04 0.02 -0.01 0.05 -0.02 0.00 17 1 0.38 0.15 -0.09 0.20 0.09 -0.06 -0.31 -0.14 0.08 18 1 -0.09 0.08 -0.01 0.29 -0.30 0.08 -0.29 0.31 -0.08 19 1 0.00 0.08 -0.38 -0.01 -0.02 0.13 0.01 0.01 -0.05 20 1 -0.01 0.04 -0.14 0.00 -0.01 0.05 0.00 0.01 -0.03 21 1 0.25 0.12 -0.07 -0.48 -0.22 0.17 -0.41 -0.19 0.14 22 1 -0.05 0.16 -0.57 0.02 -0.01 0.07 0.01 0.02 -0.01 23 1 -0.07 -0.37 -0.22 -0.07 -0.39 -0.26 -0.07 -0.39 -0.26 61 62 63 A A A Frequencies -- 3153.7381 3172.5717 3207.3501 Red. masses -- 1.1037 1.1005 1.1045 Frc consts -- 6.4678 6.5265 6.6941 IR Inten -- 18.6708 2.2388 3.8044 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 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.03 -0.09 -0.06 0.07 -0.02 8 1 0.00 0.00 0.00 0.06 -0.25 0.65 0.02 -0.10 0.31 9 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.75 -0.45 0.10 10 1 0.00 0.00 0.00 -0.01 0.56 0.43 0.00 -0.25 -0.21 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.50 0.39 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.12 0.33 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.11 0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.03 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.28 -0.12 0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 0.40 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.02 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 130.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 419.964582948.712293233.29417 X 0.99992 0.01244 -0.00191 Y -0.01240 0.99976 0.01788 Z 0.00214 -0.01786 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20624 0.02937 0.02679 Rotational constants (GHZ): 4.29737 0.61204 0.55817 Zero-point vibrational energy 538328.5 (Joules/Mol) 128.66361 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.96 70.91 83.58 139.96 182.18 (Kelvin) 271.57 332.53 357.70 366.92 400.80 566.44 577.62 657.65 703.45 878.65 937.95 1146.77 1202.09 1318.97 1348.70 1392.22 1407.66 1426.91 1450.55 1538.17 1552.86 1585.83 1683.61 1724.68 1737.27 1819.24 1834.79 1883.21 1909.21 1977.28 1992.25 2039.59 2043.30 2066.65 2074.56 2159.02 2169.08 2170.38 2182.08 2189.81 2201.39 2214.71 2215.44 2545.88 4378.33 4392.28 4394.03 4400.11 4436.39 4447.47 4472.06 4507.83 4513.71 4523.23 4525.66 4537.52 4564.62 4614.66 Zero-point correction= 0.205039 (Hartree/Particle) Thermal correction to Energy= 0.216383 Thermal correction to Enthalpy= 0.217327 Thermal correction to Gibbs Free Energy= 0.166691 Sum of electronic and zero-point Energies= -424.414051 Sum of electronic and thermal Energies= -424.402707 Sum of electronic and thermal Enthalpies= -424.401763 Sum of electronic and thermal Free Energies= -424.452399 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.782 39.227 106.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.502 Rotational 0.889 2.981 29.772 Vibrational 134.005 33.265 36.298 Vibration 1 0.594 1.982 5.462 Vibration 2 0.595 1.978 4.846 Vibration 3 0.596 1.974 4.521 Vibration 4 0.603 1.951 3.508 Vibration 5 0.611 1.927 2.997 Vibration 6 0.633 1.855 2.240 Vibration 7 0.653 1.793 1.870 Vibration 8 0.662 1.765 1.740 Vibration 9 0.665 1.754 1.696 Vibration 10 0.679 1.713 1.542 Vibration 11 0.761 1.484 0.986 Vibration 12 0.767 1.467 0.957 Vibration 13 0.815 1.345 0.775 Vibration 14 0.845 1.275 0.686 Vibration 15 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.212560D-76 -76.672519 -176.544999 Total V=0 0.434961D+18 17.638450 40.614032 Vib (Bot) 0.508770D-90 -90.293478 -207.908417 Vib (Bot) 1 0.573064D+01 0.758203 1.745827 Vib (Bot) 2 0.419496D+01 0.622728 1.433884 Vib (Bot) 3 0.355564D+01 0.550917 1.268534 Vib (Bot) 4 0.211085D+01 0.324456 0.747089 Vib (Bot) 5 0.161135D+01 0.207190 0.477072 Vib (Bot) 6 0.106081D+01 0.025638 0.059034 Vib (Bot) 7 0.851766D+00 -0.069680 -0.160443 Vib (Bot) 8 0.785562D+00 -0.104820 -0.241356 Vib (Bot) 9 0.763467D+00 -0.117210 -0.269886 Vib (Bot) 10 0.690683D+00 -0.160721 -0.370074 Vib (Bot) 11 0.454806D+00 -0.342174 -0.787884 Vib (Bot) 12 0.443490D+00 -0.353116 -0.813081 Vib (Bot) 13 0.373007D+00 -0.428284 -0.986159 Vib (Bot) 14 0.339445D+00 -0.469231 -1.080444 Vib (Bot) 15 0.241816D+00 -0.616515 -1.419579 Vib (V=0) 0.104110D+05 4.017490 9.250613 Vib (V=0) 1 0.625241D+01 0.796048 1.832967 Vib (V=0) 2 0.472465D+01 0.674370 1.552794 Vib (V=0) 3 0.409062D+01 0.611789 1.408696 Vib (V=0) 4 0.266926D+01 0.426390 0.981800 Vib (V=0) 5 0.218714D+01 0.339877 0.782596 Vib (V=0) 6 0.167274D+01 0.223429 0.514463 Vib (V=0) 7 0.148768D+01 0.172509 0.397216 Vib (V=0) 8 0.143119D+01 0.155696 0.358503 Vib (V=0) 9 0.141262D+01 0.150026 0.345449 Vib (V=0) 10 0.135267D+01 0.131191 0.302079 Vib (V=0) 11 0.117591D+01 0.070373 0.162039 Vib (V=0) 12 0.116834D+01 0.067571 0.155587 Vib (V=0) 13 0.112381D+01 0.050691 0.116721 Vib (V=0) 14 0.110434D+01 0.043101 0.099245 Vib (V=0) 15 0.105541D+01 0.023419 0.053925 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583268D+08 7.765868 17.881572 Rotational 0.716294D+06 5.855092 13.481847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000734 0.000000313 0.000001455 2 6 -0.000001472 -0.000001440 -0.000001443 3 6 0.000001096 0.000000732 -0.000000276 4 6 -0.000001464 0.000006618 0.000000216 5 8 0.000001195 -0.000008413 -0.000003791 6 6 -0.000003083 0.000005298 0.000006978 7 6 -0.000000278 0.000000381 -0.000000990 8 1 0.000000228 0.000000390 0.000000124 9 1 0.000000535 -0.000000302 0.000000816 10 1 0.000000429 -0.000000425 -0.000000077 11 8 0.000003141 -0.000000773 -0.000002720 12 1 -0.000000239 -0.000001468 0.000000981 13 1 -0.000001723 -0.000001704 -0.000001538 14 1 0.000000556 0.000000287 0.000000003 15 1 -0.000000670 0.000000566 -0.000000008 16 6 0.000000845 0.000000305 -0.000000617 17 1 -0.000000387 -0.000000001 -0.000000450 18 1 0.000000738 -0.000000483 0.000001171 19 1 -0.000000204 0.000000561 0.000000232 20 1 0.000000271 -0.000000016 0.000000159 21 1 -0.000000784 -0.000000105 0.000000373 22 1 0.000000054 0.000000133 -0.000000368 23 1 0.000000481 -0.000000454 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008413 RMS 0.000001973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004144 RMS 0.000001005 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 --- 0.00013 0.00174 0.00231 0.00320 0.00380 Eigenvalues --- 0.00400 0.02286 0.03386 0.03667 0.03928 Eigenvalues --- 0.04249 0.04451 0.04686 0.04718 0.04734 Eigenvalues --- 0.04770 0.04772 0.04923 0.05706 0.05710 Eigenvalues --- 0.06253 0.06987 0.09731 0.10708 0.12229 Eigenvalues --- 0.12601 0.12680 0.12775 0.13195 0.13403 Eigenvalues --- 0.14165 0.14411 0.14511 0.15210 0.17920 Eigenvalues --- 0.18410 0.19419 0.20604 0.23673 0.24399 Eigenvalues --- 0.26132 0.29113 0.29564 0.30639 0.31733 Eigenvalues --- 0.33313 0.33509 0.33679 0.34017 0.34093 Eigenvalues --- 0.34169 0.34262 0.34412 0.34673 0.34892 Eigenvalues --- 0.35007 0.35040 0.35150 0.35355 0.36035 Eigenvalues --- 0.36654 0.44983 0.82776 Angle between quadratic step and forces= 72.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030814 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88565 0.00000 0.00000 -0.00001 -0.00001 2.88564 R2 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R3 2.06828 0.00000 0.00000 0.00000 0.00000 2.06829 R4 2.06531 0.00000 0.00000 0.00000 0.00000 2.06532 R5 2.89183 0.00000 0.00000 0.00000 0.00000 2.89183 R6 2.88858 0.00000 0.00000 0.00000 0.00000 2.88858 R7 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 R8 2.85827 0.00000 0.00000 0.00000 0.00000 2.85828 R9 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R10 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R11 2.73233 0.00000 0.00000 0.00001 0.00001 2.73234 R12 2.06135 0.00000 0.00000 -0.00001 -0.00001 2.06135 R13 2.06660 0.00000 0.00000 0.00001 0.00001 2.06662 R14 2.55845 0.00000 0.00000 0.00001 0.00001 2.55846 R15 2.84128 0.00000 0.00000 0.00000 0.00000 2.84128 R16 2.29134 0.00000 0.00000 -0.00001 -0.00001 2.29134 R17 2.06135 0.00000 0.00000 0.00001 0.00001 2.06136 R18 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R19 2.06138 0.00000 0.00000 -0.00001 -0.00001 2.06137 R20 2.06520 0.00000 0.00000 0.00000 0.00000 2.06521 R21 2.06339 0.00000 0.00000 0.00000 0.00000 2.06340 R22 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A1 1.93965 0.00000 0.00000 -0.00001 -0.00001 1.93964 A2 1.92457 0.00000 0.00000 0.00001 0.00001 1.92458 A3 1.94346 0.00000 0.00000 0.00000 0.00000 1.94346 A4 1.88276 0.00000 0.00000 0.00000 0.00000 1.88276 A5 1.88735 0.00000 0.00000 0.00000 0.00000 1.88735 A6 1.88393 0.00000 0.00000 0.00000 0.00000 1.88393 A7 1.91681 0.00000 0.00000 0.00001 0.00001 1.91683 A8 1.92541 0.00000 0.00000 0.00001 0.00001 1.92542 A9 1.88859 0.00000 0.00000 0.00000 0.00000 1.88860 A10 1.95630 0.00000 0.00000 -0.00002 -0.00002 1.95628 A11 1.88385 0.00000 0.00000 -0.00001 -0.00001 1.88384 A12 1.89101 0.00000 0.00000 0.00000 0.00000 1.89101 A13 1.97574 0.00000 0.00000 -0.00002 -0.00002 1.97572 A14 1.90917 0.00000 0.00000 0.00000 0.00000 1.90917 A15 1.90949 0.00000 0.00000 0.00000 0.00000 1.90950 A16 1.89143 0.00000 0.00000 0.00000 0.00000 1.89144 A17 1.90754 0.00000 0.00000 0.00001 0.00001 1.90755 A18 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A19 1.86880 0.00000 0.00000 0.00000 0.00000 1.86880 A20 1.96571 0.00000 0.00000 0.00002 0.00002 1.96573 A21 1.94772 0.00000 0.00000 -0.00003 -0.00003 1.94769 A22 1.89403 0.00000 0.00000 0.00002 0.00002 1.89405 A23 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A24 1.88563 0.00000 0.00000 0.00000 0.00000 1.88563 A25 2.00176 0.00000 0.00000 0.00001 0.00001 2.00176 A26 1.93264 0.00000 0.00000 -0.00001 -0.00001 1.93263 A27 2.15586 0.00000 0.00000 0.00000 0.00000 2.15587 A28 2.19468 0.00000 0.00000 0.00000 0.00000 2.19468 A29 1.91518 0.00000 0.00000 -0.00007 -0.00007 1.91512 A30 1.90941 0.00000 0.00000 0.00000 0.00000 1.90942 A31 1.91501 0.00000 0.00000 0.00007 0.00007 1.91508 A32 1.92189 0.00000 0.00000 -0.00006 -0.00006 1.92184 A33 1.88062 0.00000 0.00000 0.00000 0.00000 1.88062 A34 1.92157 0.00000 0.00000 0.00005 0.00005 1.92162 A35 1.93207 0.00000 0.00000 0.00000 0.00000 1.93207 A36 1.96083 0.00000 0.00000 -0.00001 -0.00001 1.96082 A37 1.92389 0.00000 0.00000 0.00001 0.00001 1.92390 A38 1.87753 0.00000 0.00000 0.00001 0.00001 1.87754 A39 1.88136 0.00000 0.00000 0.00000 0.00000 1.88136 A40 1.88549 0.00000 0.00000 0.00000 0.00000 1.88549 D1 3.09818 0.00000 0.00000 -0.00002 -0.00002 3.09816 D2 -1.02016 0.00000 0.00000 -0.00002 -0.00002 -1.02018 D3 1.04576 0.00000 0.00000 -0.00002 -0.00002 1.04574 D4 -1.09805 0.00000 0.00000 -0.00002 -0.00002 -1.09807 D5 1.06680 0.00000 0.00000 -0.00002 -0.00002 1.06677 D6 3.13272 0.00000 0.00000 -0.00002 -0.00002 3.13270 D7 0.99283 0.00000 0.00000 -0.00002 -0.00002 0.99282 D8 -3.12550 0.00000 0.00000 -0.00002 -0.00002 -3.12552 D9 -1.05958 0.00000 0.00000 -0.00001 -0.00001 -1.05960 D10 -3.08222 0.00000 0.00000 -0.00007 -0.00007 -3.08229 D11 -0.97117 0.00000 0.00000 -0.00007 -0.00007 -0.97124 D12 1.06904 0.00000 0.00000 -0.00006 -0.00006 1.06898 D13 1.05421 0.00000 0.00000 -0.00008 -0.00008 1.05413 D14 -3.11792 0.00000 0.00000 -0.00009 -0.00009 -3.11801 D15 -1.07771 0.00000 0.00000 -0.00008 -0.00008 -1.07779 D16 -1.02685 0.00000 0.00000 -0.00006 -0.00006 -1.02692 D17 1.08420 0.00000 0.00000 -0.00007 -0.00007 1.08413 D18 3.12441 0.00000 0.00000 -0.00006 -0.00006 3.12435 D19 0.92871 0.00000 0.00000 0.00001 0.00001 0.92872 D20 3.02811 0.00000 0.00000 0.00001 0.00001 3.02813 D21 -1.15121 0.00000 0.00000 0.00000 0.00000 -1.15121 D22 3.07060 0.00000 0.00000 0.00003 0.00003 3.07063 D23 -1.11318 0.00000 0.00000 0.00003 0.00003 -1.11315 D24 0.99068 0.00000 0.00000 0.00002 0.00002 0.99070 D25 -1.13573 0.00000 0.00000 0.00000 0.00000 -1.13573 D26 0.96367 0.00000 0.00000 0.00001 0.00001 0.96367 D27 3.06753 0.00000 0.00000 0.00000 0.00000 3.06752 D28 3.03264 0.00000 0.00000 -0.00031 -0.00031 3.03233 D29 -1.16993 0.00000 0.00000 -0.00027 -0.00027 -1.17020 D30 0.95452 0.00000 0.00000 -0.00028 -0.00028 0.95424 D31 0.91159 0.00000 0.00000 -0.00030 -0.00030 0.91129 D32 2.99220 0.00000 0.00000 -0.00026 -0.00026 2.99194 D33 -1.16653 0.00000 0.00000 -0.00027 -0.00027 -1.16680 D34 -1.11753 0.00000 0.00000 -0.00031 -0.00031 -1.11785 D35 0.96308 0.00000 0.00000 -0.00028 -0.00028 0.96280 D36 3.08753 0.00000 0.00000 -0.00029 -0.00029 3.08725 D37 3.12916 0.00000 0.00000 -0.00081 -0.00081 3.12836 D38 1.00290 0.00000 0.00000 -0.00085 -0.00085 1.00205 D39 -1.04565 0.00000 0.00000 -0.00085 -0.00085 -1.04650 D40 -3.13876 0.00000 0.00000 0.00027 0.00027 -3.13849 D41 0.00359 0.00000 0.00000 0.00020 0.00020 0.00379 D42 1.02989 0.00000 0.00000 0.00123 0.00123 1.03112 D43 3.14018 0.00000 0.00000 0.00112 0.00112 3.14130 D44 -1.03323 0.00000 0.00000 0.00123 0.00123 -1.03200 D45 -2.11247 0.00000 0.00000 0.00129 0.00129 -2.11118 D46 -0.00218 0.00000 0.00000 0.00118 0.00118 -0.00100 D47 2.10759 0.00000 0.00000 0.00129 0.00129 2.10889 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-5.483341D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.527 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5286 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0978 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5125 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4459 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0936 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3539 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5035 -DE/DX = 0.0 ! ! R16 R(6,11) 1.2125 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0908 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0872 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0929 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0919 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.1338 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.2696 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.3523 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.8744 -DE/DX = 0.0 ! ! A5 A(21,1,23) 108.1374 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.9414 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8253 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.3177 -DE/DX = 0.0 ! ! A9 A(1,2,20) 108.2085 -DE/DX = 0.0 ! ! A10 A(3,2,16) 112.0876 -DE/DX = 0.0 ! ! A11 A(3,2,20) 107.9366 -DE/DX = 0.0 ! ! A12 A(16,2,20) 108.3467 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2016 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.3874 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.4059 -DE/DX = 0.0 ! ! A16 A(4,3,14) 108.3712 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.294 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.9884 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.0742 -DE/DX = 0.0 ! ! A20 A(3,4,12) 112.627 -DE/DX = 0.0 ! ! A21 A(3,4,13) 111.5961 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.5202 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.8902 -DE/DX = 0.0 ! ! A24 A(12,4,13) 108.0386 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.6923 -DE/DX = 0.0 ! ! A26 A(5,6,7) 110.7323 -DE/DX = 0.0 ! ! A27 A(5,6,11) 123.5219 -DE/DX = 0.0 ! ! A28 A(7,6,11) 125.7458 -DE/DX = 0.0 ! ! A29 A(6,7,8) 109.7318 -DE/DX = 0.0 ! ! A30 A(6,7,9) 109.4013 -DE/DX = 0.0 ! ! A31 A(6,7,10) 109.7221 -DE/DX = 0.0 ! ! A32 A(8,7,9) 110.1164 -DE/DX = 0.0 ! ! A33 A(8,7,10) 107.7516 -DE/DX = 0.0 ! ! A34 A(9,7,10) 110.0976 -DE/DX = 0.0 ! ! A35 A(2,16,17) 110.6993 -DE/DX = 0.0 ! ! A36 A(2,16,18) 112.3475 -DE/DX = 0.0 ! ! A37 A(2,16,19) 110.2309 -DE/DX = 0.0 ! ! A38 A(17,16,18) 107.5746 -DE/DX = 0.0 ! ! A39 A(17,16,19) 107.7939 -DE/DX = 0.0 ! ! A40 A(18,16,19) 108.0308 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 177.5127 -DE/DX = 0.0 ! ! D2 D(21,1,2,16) -58.4507 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) 59.9178 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) -62.9137 -DE/DX = 0.0 ! ! D5 D(22,1,2,16) 61.1229 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) 179.4915 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 56.8852 -DE/DX = 0.0 ! ! D8 D(23,1,2,16) -179.0782 -DE/DX = 0.0 ! ! D9 D(23,1,2,20) -60.7096 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.5984 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -55.6439 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) 61.2517 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 60.4017 -DE/DX = 0.0 ! ! D14 D(16,2,3,14) -178.6438 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) -61.7482 -DE/DX = 0.0 ! ! D16 D(20,2,3,4) -58.8343 -DE/DX = 0.0 ! ! D17 D(20,2,3,14) 62.1202 -DE/DX = 0.0 ! ! D18 D(20,2,3,15) 179.0157 -DE/DX = 0.0 ! ! D19 D(1,2,16,17) 53.2111 -DE/DX = 0.0 ! ! D20 D(1,2,16,18) 173.498 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -65.9597 -DE/DX = 0.0 ! ! D22 D(3,2,16,17) 175.9325 -DE/DX = 0.0 ! ! D23 D(3,2,16,18) -63.7806 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 56.7616 -DE/DX = 0.0 ! ! D25 D(20,2,16,17) -65.0727 -DE/DX = 0.0 ! ! D26 D(20,2,16,18) 55.2142 -DE/DX = 0.0 ! ! D27 D(20,2,16,19) 175.7564 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 173.7576 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) -67.0321 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 54.6902 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 52.2303 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) 171.4406 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -66.8371 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) -64.0299 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) 55.1804 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) 176.9027 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 179.2879 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) 57.4619 -DE/DX = 0.0 ! ! D39 D(13,4,5,6) -59.9116 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -179.8374 -DE/DX = 0.0 ! ! D41 D(4,5,6,11) 0.2056 -DE/DX = 0.0 ! ! D42 D(5,6,7,8) 59.0085 -DE/DX = 0.0 ! ! D43 D(5,6,7,9) 179.919 -DE/DX = 0.0 ! ! D44 D(5,6,7,10) -59.1996 -DE/DX = 0.0 ! ! D45 D(11,6,7,8) -121.0357 -DE/DX = 0.0 ! ! D46 D(11,6,7,9) -0.1251 -DE/DX = 0.0 ! ! 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IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 1 days 21 hours 25 minutes 3.9 seconds. File lengths (MBytes): RWF= 45036 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 03:30:20 2016.