Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/226486/Gau-2231.inp" -scrdir="/scratch/webmo-13362/226486/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2232. 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. 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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 26-Feb-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C7H11ON 2-quinuclidone ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 C 2 B9 1 A8 6 D7 0 O 10 B10 2 A9 1 D8 0 H 9 B11 10 A10 2 D9 0 H 9 B12 10 A11 2 D10 0 H 5 B13 6 A12 1 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 H 3 B17 4 A16 5 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.4606 B2 1.46261 B3 1.54161 B4 1.54594 B5 1.54675 B6 1.11597 B7 1.11603 B8 1.54689 B9 1.38571 B10 1.20661 B11 1.11511 B12 1.11491 B13 1.11787 B14 1.11597 B15 1.11599 B16 1.11519 B17 1.11618 B18 1.11531 B19 1.11592 A1 116.37556 A2 105.97065 A3 108.29845 A4 104.87748 A5 110.39544 A6 110.37612 A7 108.57857 A8 110.68132 A9 125.18193 A10 109.63104 A11 110.14487 A12 110.67832 A13 109.47239 A14 110.76683 A15 111.9698 A16 111.63566 A17 109.2447 A18 110.93476 D1 58.13254 D2 12.09885 D3 -69.43366 D4 129.14718 D5 -113.03397 D6 -62.69195 D7 61.16584 D8 98.30904 D9 132.97684 D10 -107.15149 D11 175.68681 D12 55.01943 D13 172.83483 D14 132.16395 D15 -107.22833 D16 49.9745 D17 168.78518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 estimate D2E/DX2 ! ! R2 R(1,6) 1.5467 estimate D2E/DX2 ! ! R3 R(1,19) 1.1153 estimate D2E/DX2 ! ! R4 R(1,20) 1.1159 estimate D2E/DX2 ! ! R5 R(2,3) 1.4626 estimate D2E/DX2 ! ! R6 R(2,10) 1.3857 estimate D2E/DX2 ! ! R7 R(3,4) 1.5416 estimate D2E/DX2 ! ! R8 R(3,17) 1.1152 estimate D2E/DX2 ! ! R9 R(3,18) 1.1162 estimate D2E/DX2 ! ! R10 R(4,5) 1.5459 estimate D2E/DX2 ! ! R11 R(4,15) 1.116 estimate D2E/DX2 ! ! R12 R(4,16) 1.116 estimate D2E/DX2 ! ! R13 R(5,6) 1.5516 estimate D2E/DX2 ! ! R14 R(5,9) 1.5469 estimate D2E/DX2 ! ! R15 R(5,14) 1.1179 estimate D2E/DX2 ! ! R16 R(6,7) 1.116 estimate D2E/DX2 ! ! R17 R(6,8) 1.116 estimate D2E/DX2 ! ! R18 R(9,10) 1.5205 estimate D2E/DX2 ! ! R19 R(9,12) 1.1151 estimate D2E/DX2 ! ! R20 R(9,13) 1.1149 estimate D2E/DX2 ! ! R21 R(10,11) 1.2066 estimate D2E/DX2 ! ! A1 A(2,1,6) 104.8775 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.2447 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.9348 estimate D2E/DX2 ! ! A4 A(6,1,19) 111.3105 estimate D2E/DX2 ! ! A5 A(6,1,20) 112.5618 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.8896 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.3756 estimate D2E/DX2 ! ! A8 A(1,2,10) 110.6813 estimate D2E/DX2 ! ! A9 A(3,2,10) 112.8647 estimate D2E/DX2 ! ! A10 A(2,3,4) 105.9707 estimate D2E/DX2 ! ! A11 A(2,3,17) 110.1045 estimate D2E/DX2 ! ! A12 A(2,3,18) 109.6497 estimate D2E/DX2 ! ! A13 A(4,3,17) 111.9698 estimate D2E/DX2 ! ! A14 A(4,3,18) 111.6357 estimate D2E/DX2 ! ! A15 A(17,3,18) 107.5163 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.2985 estimate D2E/DX2 ! ! A17 A(3,4,15) 110.7841 estimate D2E/DX2 ! ! A18 A(3,4,16) 110.4782 estimate D2E/DX2 ! ! A19 A(5,4,15) 109.4724 estimate D2E/DX2 ! ! A20 A(5,4,16) 110.7668 estimate D2E/DX2 ! ! A21 A(15,4,16) 107.0471 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.1065 estimate D2E/DX2 ! ! A23 A(4,5,9) 108.1004 estimate D2E/DX2 ! ! A24 A(4,5,14) 110.6489 estimate D2E/DX2 ! ! A25 A(6,5,9) 108.5786 estimate D2E/DX2 ! ! A26 A(6,5,14) 110.6783 estimate D2E/DX2 ! ! A27 A(9,5,14) 110.6376 estimate D2E/DX2 ! ! A28 A(1,6,5) 109.5724 estimate D2E/DX2 ! ! A29 A(1,6,7) 110.3954 estimate D2E/DX2 ! ! A30 A(1,6,8) 110.3761 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.4017 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.2752 estimate D2E/DX2 ! ! A33 A(7,6,8) 106.7808 estimate D2E/DX2 ! ! A34 A(5,9,10) 105.4355 estimate D2E/DX2 ! ! A35 A(5,9,12) 111.2008 estimate D2E/DX2 ! ! A36 A(5,9,13) 111.4353 estimate D2E/DX2 ! ! A37 A(10,9,12) 109.631 estimate D2E/DX2 ! ! A38 A(10,9,13) 110.1449 estimate D2E/DX2 ! ! A39 A(12,9,13) 108.9479 estimate D2E/DX2 ! ! A40 A(2,10,9) 110.6223 estimate D2E/DX2 ! ! A41 A(2,10,11) 125.1819 estimate D2E/DX2 ! ! A42 A(9,10,11) 123.9195 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -69.4337 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 61.1658 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 49.9745 estimate D2E/DX2 ! ! D4 D(19,1,2,10) -179.426 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 168.7852 estimate D2E/DX2 ! ! D6 D(20,1,2,10) -60.6153 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 7.3499 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 129.1472 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -113.034 estimate D2E/DX2 ! ! D10 D(19,1,6,5) -110.6648 estimate D2E/DX2 ! ! D11 D(19,1,6,7) 11.1325 estimate D2E/DX2 ! ! D12 D(19,1,6,8) 128.9514 estimate D2E/DX2 ! ! D13 D(20,1,6,5) 128.0612 estimate D2E/DX2 ! ! D14 D(20,1,6,7) -110.1415 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 7.6774 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 58.1325 estimate D2E/DX2 ! ! D17 D(1,2,3,17) -63.1423 estimate D2E/DX2 ! ! D18 D(1,2,3,18) 178.7569 estimate D2E/DX2 ! ! D19 D(10,2,3,4) -71.4305 estimate D2E/DX2 ! ! D20 D(10,2,3,17) 167.2946 estimate D2E/DX2 ! ! D21 D(10,2,3,18) 49.1938 estimate D2E/DX2 ! ! D22 D(1,2,10,9) -75.8328 estimate D2E/DX2 ! ! D23 D(1,2,10,11) 98.309 estimate D2E/DX2 ! ! D24 D(3,2,10,9) 56.5851 estimate D2E/DX2 ! ! D25 D(3,2,10,11) -129.2731 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 12.0988 estimate D2E/DX2 ! ! D27 D(2,3,4,15) -107.9712 estimate D2E/DX2 ! ! D28 D(2,3,4,16) 133.5746 estimate D2E/DX2 ! ! D29 D(17,3,4,5) 132.1639 estimate D2E/DX2 ! ! D30 D(17,3,4,15) 12.0939 estimate D2E/DX2 ! ! D31 D(17,3,4,16) -106.3603 estimate D2E/DX2 ! ! D32 D(18,3,4,5) -107.2283 estimate D2E/DX2 ! ! D33 D(18,3,4,15) 132.7017 estimate D2E/DX2 ! ! D34 D(18,3,4,16) 14.2474 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -65.8675 estimate D2E/DX2 ! ! D36 D(3,4,5,9) 51.4893 estimate D2E/DX2 ! ! D37 D(3,4,5,14) 172.7839 estimate D2E/DX2 ! ! D38 D(15,4,5,6) 55.0194 estimate D2E/DX2 ! ! D39 D(15,4,5,9) 172.3762 estimate D2E/DX2 ! ! D40 D(15,4,5,14) -66.3292 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 172.8348 estimate D2E/DX2 ! ! D42 D(16,4,5,9) -69.8084 estimate D2E/DX2 ! ! D43 D(16,4,5,14) 51.4862 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.3565 estimate D2E/DX2 ! ! D45 D(4,5,6,7) -67.4371 estimate D2E/DX2 ! ! D46 D(4,5,6,8) 175.4084 estimate D2E/DX2 ! ! D47 D(9,5,6,1) -62.692 estimate D2E/DX2 ! ! D48 D(9,5,6,7) 175.5145 estimate D2E/DX2 ! ! D49 D(9,5,6,8) 58.3599 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 175.6868 estimate D2E/DX2 ! ! D51 D(14,5,6,7) 53.8933 estimate D2E/DX2 ! ! D52 D(14,5,6,8) -63.2613 estimate D2E/DX2 ! ! D53 D(4,5,9,10) -66.4905 estimate D2E/DX2 ! ! D54 D(4,5,9,12) 174.763 estimate D2E/DX2 ! ! D55 D(4,5,9,13) 52.9971 estimate D2E/DX2 ! ! D56 D(6,5,9,10) 50.5618 estimate D2E/DX2 ! ! D57 D(6,5,9,12) -68.1847 estimate D2E/DX2 ! ! D58 D(6,5,9,13) 170.0494 estimate D2E/DX2 ! ! D59 D(14,5,9,10) 172.208 estimate D2E/DX2 ! ! D60 D(14,5,9,12) 53.4614 estimate D2E/DX2 ! ! D61 D(14,5,9,13) -68.3044 estimate D2E/DX2 ! ! D62 D(5,9,10,2) 13.1877 estimate D2E/DX2 ! ! D63 D(5,9,10,11) -161.0426 estimate D2E/DX2 ! ! D64 D(12,9,10,2) 132.9768 estimate D2E/DX2 ! ! D65 D(12,9,10,11) -41.2535 estimate D2E/DX2 ! ! D66 D(13,9,10,2) -107.1515 estimate D2E/DX2 ! ! D67 D(13,9,10,11) 78.6181 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.460596 3 6 0 1.310355 0.000000 2.110366 4 6 0 2.037988 1.258711 1.597771 5 6 0 1.007490 2.152794 0.870712 6 6 0 0.525145 1.399621 -0.397132 7 1 0 1.357135 1.307825 -1.135213 8 1 0 -0.281275 1.991057 -0.892533 9 6 0 -0.202109 2.356094 1.813263 10 6 0 -0.843664 0.984337 1.949987 11 8 0 -1.975112 0.804922 2.328850 12 1 0 -0.937523 3.071814 1.376939 13 1 0 0.118831 2.731240 2.812902 14 1 0 1.462858 3.136160 0.596373 15 1 0 2.855833 0.982853 0.890371 16 1 0 2.510696 1.808982 2.445815 17 1 0 1.863965 -0.934277 1.856793 18 1 0 1.179739 0.022805 3.218645 19 1 0 0.677205 -0.806332 -0.367610 20 1 0 -1.022349 -0.202705 -0.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460596 0.000000 3 C 2.484084 1.462611 0.000000 4 C 2.879343 2.399284 1.541608 0.000000 5 C 2.531343 2.448984 2.502597 1.545938 0.000000 6 C 1.546748 2.384506 2.977086 2.507626 1.551566 7 H 2.200212 3.207873 3.499482 2.816945 2.204532 8 H 2.200009 3.095261 3.938908 3.480938 2.190002 9 C 2.979924 2.390900 2.815492 2.503741 1.546888 10 C 2.341611 1.385710 2.373697 2.916034 2.440676 11 O 3.157928 2.302788 3.389680 4.104311 3.583133 12 H 3.494418 3.212786 3.876457 3.491386 2.209964 13 H 3.922525 3.050003 3.061528 2.707037 2.212784 14 H 3.511569 3.566839 3.485819 2.204176 1.117869 15 H 3.148736 3.073587 2.200656 1.115967 2.187583 16 H 3.944366 3.247563 2.196762 1.115988 2.204265 17 H 2.791939 2.122313 1.115194 2.215078 3.352002 18 H 3.428116 2.117319 1.116182 2.211625 3.174793 19 H 1.115310 2.109767 2.681681 3.158933 3.224742 20 H 1.115915 2.131514 3.431926 3.935401 3.358585 6 7 8 9 10 6 C 0.000000 7 H 1.115974 0.000000 8 H 1.116034 1.791672 0.000000 9 C 2.515867 3.496229 2.731456 0.000000 10 C 2.748649 3.803502 3.067522 1.520527 0.000000 11 O 3.746456 4.832858 3.827964 2.411536 1.206607 12 H 2.843054 3.832496 2.597923 1.115109 2.166738 13 H 3.498945 4.375742 3.799763 1.114905 2.173174 14 H 2.209509 2.520392 2.563221 2.204868 3.432588 15 H 2.695082 2.540609 3.746554 3.476856 3.848255 16 H 3.491753 3.795474 4.355781 2.838797 3.489645 17 H 3.509943 3.773063 4.551750 3.885499 3.319793 18 H 3.924023 4.542997 4.786477 3.054315 2.574528 19 H 2.211385 2.349720 3.003268 3.940855 3.300121 20 H 2.227597 2.913086 2.367622 3.480392 2.637695 11 12 13 14 15 11 O 0.000000 12 H 2.668619 0.000000 13 H 2.886105 1.814900 0.000000 14 H 4.500644 2.524927 2.623618 0.000000 15 H 5.043700 4.357758 3.774143 2.581384 0.000000 16 H 4.598293 3.824587 2.589659 2.505954 1.794718 17 H 4.241010 4.911962 4.170809 4.279954 2.364986 18 H 3.369945 4.143807 2.936967 4.080374 3.025201 19 H 4.111182 4.548716 4.789765 4.133977 3.087089 20 H 3.059856 3.725942 4.497205 4.279544 4.255303 16 17 18 19 20 16 H 0.000000 17 H 2.879354 0.000000 18 H 2.357784 1.799669 0.000000 19 H 4.256397 2.524428 3.715001 0.000000 20 H 4.961924 3.735419 4.240918 1.803834 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188816 1.573674 0.445076 2 7 0 0.384217 0.319611 0.927050 3 6 0 -0.561216 -0.673656 1.435782 4 6 0 -1.533607 -0.966713 0.275986 5 6 0 -0.949257 -0.349125 -1.015155 6 6 0 -0.942143 1.193748 -0.851298 7 1 0 -1.986223 1.586864 -0.823816 8 1 0 -0.446991 1.656138 -1.738175 9 6 0 0.511674 -0.835866 -1.162215 10 6 0 1.267156 -0.204555 -0.003467 11 8 0 2.467191 -0.083867 0.031920 12 1 0 0.954617 -0.496312 -2.127603 13 1 0 0.578647 -1.947246 -1.104225 14 1 0 -1.555854 -0.648788 -1.905027 15 1 0 -2.537377 -0.523381 0.479177 16 1 0 -1.679710 -2.066730 0.157472 17 1 0 -1.090096 -0.275135 2.333069 18 1 0 -0.008653 -1.590726 1.751251 19 1 0 -0.886302 1.979091 1.215183 20 1 0 0.608149 2.334836 0.269730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4935872 1.7113065 1.7013970 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 487.5517010074 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 1.92D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.311215679 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13227 -14.32137 -10.28478 -10.22633 -10.22553 Alpha occ. eigenvalues -- -10.20294 -10.19358 -10.19171 -10.19143 -1.04583 Alpha occ. eigenvalues -- -0.94852 -0.80104 -0.76413 -0.74006 -0.63648 Alpha occ. eigenvalues -- -0.62894 -0.58247 -0.51781 -0.49645 -0.49221 Alpha occ. eigenvalues -- -0.47445 -0.42732 -0.42157 -0.41526 -0.41115 Alpha occ. eigenvalues -- -0.39400 -0.38572 -0.37362 -0.36043 -0.33726 Alpha occ. eigenvalues -- -0.31955 -0.31495 -0.24972 -0.21179 Alpha virt. eigenvalues -- -0.01324 0.06006 0.08848 0.11546 0.12400 Alpha virt. eigenvalues -- 0.13165 0.13805 0.14803 0.15838 0.16858 Alpha virt. eigenvalues -- 0.17489 0.18716 0.19635 0.20662 0.23296 Alpha virt. eigenvalues -- 0.24101 0.24552 0.26031 0.28833 0.33161 Alpha virt. eigenvalues -- 0.35951 0.41159 0.49589 0.52389 0.53195 Alpha virt. eigenvalues -- 0.53489 0.54709 0.58284 0.59627 0.60978 Alpha virt. eigenvalues -- 0.61631 0.63127 0.65213 0.66441 0.67929 Alpha virt. eigenvalues -- 0.69570 0.71531 0.73392 0.76598 0.76992 Alpha virt. eigenvalues -- 0.80268 0.81511 0.82536 0.83354 0.84324 Alpha virt. eigenvalues -- 0.86376 0.86592 0.87740 0.89712 0.90337 Alpha virt. eigenvalues -- 0.90999 0.91444 0.92956 0.94125 0.95429 Alpha virt. eigenvalues -- 1.01797 1.05225 1.07866 1.10109 1.12483 Alpha virt. eigenvalues -- 1.17732 1.28554 1.29944 1.39515 1.39646 Alpha virt. eigenvalues -- 1.48697 1.53464 1.55006 1.62080 1.65688 Alpha virt. eigenvalues -- 1.68134 1.69610 1.72350 1.74834 1.76549 Alpha virt. eigenvalues -- 1.77670 1.78054 1.83804 1.86456 1.90388 Alpha virt. eigenvalues -- 1.92492 1.93045 1.95784 1.97323 1.99903 Alpha virt. eigenvalues -- 2.00423 2.05339 2.08233 2.09026 2.12158 Alpha virt. eigenvalues -- 2.15206 2.17386 2.20907 2.24635 2.26805 Alpha virt. eigenvalues -- 2.36413 2.38444 2.40901 2.41971 2.42125 Alpha virt. eigenvalues -- 2.43400 2.45549 2.51862 2.55392 2.61415 Alpha virt. eigenvalues -- 2.67937 2.70155 2.71580 2.79094 2.81945 Alpha virt. eigenvalues -- 2.84418 2.87468 3.02161 3.10610 4.07965 Alpha virt. eigenvalues -- 4.15647 4.24098 4.29306 4.38593 4.46756 Alpha virt. eigenvalues -- 4.57577 4.68395 4.85588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942461 0.331605 -0.042294 -0.010522 -0.050286 0.319164 2 N 0.331605 7.009296 0.318043 -0.085300 0.015607 -0.093989 3 C -0.042294 0.318043 4.966571 0.311130 -0.053947 -0.016130 4 C -0.010522 -0.085300 0.311130 5.205617 0.372637 -0.037298 5 C -0.050286 0.015607 -0.053947 0.372637 4.970840 0.378705 6 C 0.319164 -0.093989 -0.016130 -0.037298 0.378705 5.223788 7 H -0.029718 0.005227 0.000310 -0.005870 -0.029690 0.352861 8 H -0.031730 0.003394 0.000113 0.005226 -0.037501 0.357357 9 C -0.005615 -0.193854 -0.000130 -0.031649 0.308923 -0.036058 10 C -0.032039 0.304000 -0.032604 -0.024178 -0.036494 -0.022442 11 O -0.001390 -0.078640 -0.000074 -0.000347 0.003447 -0.000909 12 H -0.000451 0.005375 0.000104 0.004573 -0.031104 -0.003087 13 H 0.000207 0.004746 -0.000053 -0.006396 -0.031430 0.004581 14 H 0.005210 0.000760 0.005649 -0.035831 0.367031 -0.037431 15 H 0.001042 0.003067 -0.030437 0.358143 -0.036808 -0.007686 16 H -0.000088 0.005101 -0.030799 0.352125 -0.030607 0.004811 17 H -0.005190 -0.032304 0.380347 -0.044047 0.003931 -0.000762 18 H 0.004538 -0.039662 0.381239 -0.043928 0.000137 -0.000427 19 H 0.376697 -0.036263 -0.004266 -0.000571 0.001456 -0.044401 20 H 0.379859 -0.037735 0.004496 -0.000678 0.002748 -0.046765 7 8 9 10 11 12 1 C -0.029718 -0.031730 -0.005615 -0.032039 -0.001390 -0.000451 2 N 0.005227 0.003394 -0.193854 0.304000 -0.078640 0.005375 3 C 0.000310 0.000113 -0.000130 -0.032604 -0.000074 0.000104 4 C -0.005870 0.005226 -0.031649 -0.024178 -0.000347 0.004573 5 C -0.029690 -0.037501 0.308923 -0.036494 0.003447 -0.031104 6 C 0.352861 0.357357 -0.036058 -0.022442 -0.000909 -0.003087 7 H 0.597635 -0.029993 0.004312 0.000468 0.000006 -0.000024 8 H -0.029993 0.599890 -0.006067 0.001454 -0.000003 0.004559 9 C 0.004312 -0.006067 5.454349 0.309275 -0.097642 0.349455 10 C 0.000468 0.001454 0.309275 4.431047 0.590201 -0.020801 11 O 0.000006 -0.000003 -0.097642 0.590201 8.012374 -0.000132 12 H -0.000024 0.004559 0.349455 -0.020801 -0.000132 0.545516 13 H -0.000142 0.000081 0.341093 -0.019892 0.000826 -0.019175 14 H -0.002164 -0.001286 -0.032787 0.004046 -0.000064 -0.002487 15 H 0.005698 0.000120 0.004686 0.000461 0.000006 -0.000151 16 H 0.000089 -0.000160 -0.005763 0.001067 0.000022 0.000011 17 H 0.000009 0.000019 -0.001097 0.003457 -0.000029 0.000008 18 H 0.000024 0.000023 0.000466 0.000398 0.000918 -0.000004 19 H -0.008088 0.004532 -0.001028 0.004461 0.000019 0.000044 20 H 0.003973 -0.007758 -0.000196 0.000850 0.002677 -0.000012 13 14 15 16 17 18 1 C 0.000207 0.005210 0.001042 -0.000088 -0.005190 0.004538 2 N 0.004746 0.000760 0.003067 0.005101 -0.032304 -0.039662 3 C -0.000053 0.005649 -0.030437 -0.030799 0.380347 0.381239 4 C -0.006396 -0.035831 0.358143 0.352125 -0.044047 -0.043928 5 C -0.031430 0.367031 -0.036808 -0.030607 0.003931 0.000137 6 C 0.004581 -0.037431 -0.007686 0.004811 -0.000762 -0.000427 7 H -0.000142 -0.002164 0.005698 0.000089 0.000009 0.000024 8 H 0.000081 -0.001286 0.000120 -0.000160 0.000019 0.000023 9 C 0.341093 -0.032787 0.004686 -0.005763 -0.001097 0.000466 10 C -0.019892 0.004046 0.000461 0.001067 0.003457 0.000398 11 O 0.000826 -0.000064 0.000006 0.000022 -0.000029 0.000918 12 H -0.019175 -0.002487 -0.000151 0.000011 0.000008 -0.000004 13 H 0.558660 -0.001656 0.000070 0.004893 0.000092 0.000228 14 H -0.001656 0.608464 -0.001364 -0.002639 -0.000106 -0.000082 15 H 0.000070 -0.001364 0.603984 -0.030396 -0.008105 0.004431 16 H 0.004893 -0.002639 -0.030396 0.603426 0.003894 -0.007764 17 H 0.000092 -0.000106 -0.008105 0.003894 0.565399 -0.028653 18 H 0.000228 -0.000082 0.004431 -0.007764 -0.028653 0.567705 19 H 0.000019 -0.000135 0.000025 0.000023 0.006101 0.000124 20 H 0.000016 -0.000055 0.000035 0.000016 0.000099 -0.000144 19 20 1 C 0.376697 0.379859 2 N -0.036263 -0.037735 3 C -0.004266 0.004496 4 C -0.000571 -0.000678 5 C 0.001456 0.002748 6 C -0.044401 -0.046765 7 H -0.008088 0.003973 8 H 0.004532 -0.007758 9 C -0.001028 -0.000196 10 C 0.004461 0.000850 11 O 0.000019 0.002677 12 H 0.000044 -0.000012 13 H 0.000019 0.000016 14 H -0.000135 -0.000055 15 H 0.000025 0.000035 16 H 0.000023 0.000016 17 H 0.006101 0.000099 18 H 0.000124 -0.000144 19 H 0.577671 -0.027559 20 H -0.027559 0.555124 Mulliken charges: 1 1 C -0.151463 2 N -0.408474 3 C -0.157264 4 C -0.282836 5 C -0.087596 6 C -0.293881 7 H 0.135077 8 H 0.137729 9 C -0.360672 10 C 0.537266 11 O -0.431264 12 H 0.167784 13 H 0.163234 14 H 0.126927 15 H 0.133179 16 H 0.132738 17 H 0.156937 18 H 0.160432 19 H 0.151137 20 H 0.171010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.170685 2 N -0.408474 3 C 0.160104 4 C -0.016919 5 C 0.039331 6 C -0.021074 9 C -0.029654 10 C 0.537266 11 O -0.431264 Electronic spatial extent (au): = 957.4727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5513 Y= -0.2537 Z= -0.6147 Tot= 3.6130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2838 YY= -50.5875 ZZ= -53.4452 XY= -0.6830 XZ= -2.5725 YZ= -0.7750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5116 YY= 5.1847 ZZ= 2.3269 XY= -0.6830 XZ= -2.5725 YZ= -0.7750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.3296 YYY= 0.5707 ZZZ= -0.1883 XYY= 5.1976 XXY= 1.9059 XXZ= 0.0430 XZZ= 0.3828 YZZ= -1.8544 YYZ= 2.2176 XYZ= -2.4218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.3369 YYYY= -346.6419 ZZZZ= -344.4319 XXXY= -2.8838 XXXZ= -1.9398 YYYX= 0.2025 YYYZ= 1.8038 ZZZX= -9.4564 ZZZY= -2.0980 XXYY= -147.6534 XXZZ= -147.1274 YYZZ= -117.6337 XXYZ= 0.0407 YYXZ= -1.2839 ZZXY= -1.7007 N-N= 4.875517010074D+02 E-N=-1.912293478678D+03 KE= 3.995129067426D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007548190 -0.000038898 -0.002472004 2 7 -0.011762490 -0.072317898 0.012519054 3 6 0.003032516 0.003710986 -0.005711992 4 6 0.027438101 0.011462393 0.003264823 5 6 0.008197900 0.008521842 -0.001952839 6 6 0.002884325 0.015523487 -0.026337106 7 1 -0.008068926 0.003830966 0.007239102 8 1 0.008971810 -0.004474699 0.003548157 9 6 0.001930844 0.014294840 0.000477897 10 6 -0.013765862 0.027365393 0.006324026 11 8 -0.007273992 -0.004247829 0.001645880 12 1 0.006419755 -0.006762611 0.008496714 13 1 -0.003842003 -0.000066560 -0.009667236 14 1 -0.005201302 -0.012757274 0.002427392 15 1 -0.007001254 0.004281280 0.007537528 16 1 -0.002953331 -0.003729113 -0.009984105 17 1 -0.008886768 0.009013581 0.002723728 18 1 -0.001251281 -0.002014621 -0.013928022 19 1 -0.008574945 0.006987825 0.006099627 20 1 0.012158713 0.001416909 0.007749377 ------------------------------------------------------------------- Cartesian Forces: Max 0.072317898 RMS 0.013277157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028120337 RMS 0.005993195 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00378 0.00688 0.00937 0.01116 0.02431 Eigenvalues --- 0.02628 0.03483 0.03624 0.04225 0.04469 Eigenvalues --- 0.04590 0.04688 0.04939 0.05180 0.05658 Eigenvalues --- 0.05759 0.06413 0.07554 0.07613 0.07751 Eigenvalues --- 0.07772 0.08010 0.08406 0.08503 0.08575 Eigenvalues --- 0.08699 0.09154 0.09786 0.12664 0.13678 Eigenvalues --- 0.17817 0.18632 0.24686 0.25127 0.25663 Eigenvalues --- 0.26271 0.26859 0.27271 0.29101 0.31781 Eigenvalues --- 0.31954 0.31969 0.31974 0.31976 0.31976 Eigenvalues --- 0.31982 0.32044 0.32056 0.32065 0.32086 Eigenvalues --- 0.34366 0.34838 0.44278 1.01572 RFO step: Lambda=-2.27245388D-02 EMin= 3.77572215D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03038912 RMS(Int)= 0.00220503 Iteration 2 RMS(Cart)= 0.00171870 RMS(Int)= 0.00142620 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00142619 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76013 -0.00092 0.00000 0.01035 0.01221 2.77234 R2 2.92293 0.01553 0.00000 0.05013 0.04990 2.97283 R3 2.10763 -0.01227 0.00000 -0.03575 -0.03575 2.07188 R4 2.10877 -0.01416 0.00000 -0.04135 -0.04135 2.06742 R5 2.76393 -0.00312 0.00000 0.00521 0.00711 2.77104 R6 2.61861 0.02812 0.00000 0.06749 0.06898 2.68759 R7 2.91322 0.01362 0.00000 0.04548 0.04548 2.95870 R8 2.10741 -0.01258 0.00000 -0.03665 -0.03665 2.07076 R9 2.10928 -0.01372 0.00000 -0.04010 -0.04010 2.06918 R10 2.92140 0.00287 0.00000 -0.00733 -0.00921 2.91219 R11 2.10887 -0.01097 0.00000 -0.03202 -0.03202 2.07686 R12 2.10891 -0.01068 0.00000 -0.03118 -0.03118 2.07773 R13 2.93203 0.00325 0.00000 -0.00613 -0.00820 2.92383 R14 2.92319 0.00877 0.00000 0.01081 0.00960 2.93279 R15 2.11247 -0.01394 0.00000 -0.04093 -0.04093 2.07154 R16 2.10888 -0.01112 0.00000 -0.03247 -0.03247 2.07642 R17 2.10900 -0.01043 0.00000 -0.03045 -0.03045 2.07854 R18 2.87338 0.01248 0.00000 0.04127 0.04173 2.91511 R19 2.10725 -0.01190 0.00000 -0.03465 -0.03465 2.07260 R20 2.10687 -0.00980 0.00000 -0.02851 -0.02851 2.07836 R21 2.28016 0.00797 0.00000 0.00767 0.00767 2.28783 A1 1.83046 0.00964 0.00000 0.08394 0.08714 1.91760 A2 1.90668 -0.00322 0.00000 -0.02818 -0.03103 1.87565 A3 1.93618 -0.00620 0.00000 -0.04506 -0.04642 1.88976 A4 1.94273 -0.00057 0.00000 0.00326 0.00308 1.94582 A5 1.96457 -0.00079 0.00000 -0.00599 -0.00652 1.95805 A6 1.88303 0.00098 0.00000 -0.00842 -0.00899 1.87404 A7 2.03114 -0.01122 0.00000 -0.08961 -0.09330 1.93783 A8 1.93175 -0.00046 0.00000 -0.03277 -0.03961 1.89215 A9 1.96986 -0.00024 0.00000 -0.02663 -0.03391 1.93595 A10 1.84954 0.01119 0.00000 0.09072 0.09390 1.94344 A11 1.92169 -0.00443 0.00000 -0.03615 -0.03902 1.88266 A12 1.91375 -0.00636 0.00000 -0.04352 -0.04516 1.86859 A13 1.95424 -0.00088 0.00000 -0.00159 -0.00171 1.95254 A14 1.94841 -0.00096 0.00000 -0.00162 -0.00206 1.94635 A15 1.87651 0.00112 0.00000 -0.00975 -0.01053 1.86599 A16 1.89016 -0.00511 0.00000 -0.02704 -0.02781 1.86236 A17 1.93355 0.00205 0.00000 0.01338 0.01335 1.94689 A18 1.92821 0.00318 0.00000 0.02326 0.02358 1.95178 A19 1.91065 0.00052 0.00000 0.00108 0.00195 1.91260 A20 1.93325 0.00138 0.00000 0.00118 0.00113 1.93437 A21 1.86832 -0.00189 0.00000 -0.01128 -0.01162 1.85671 A22 1.88681 -0.00089 0.00000 0.00341 0.00404 1.89086 A23 1.88671 0.00225 0.00000 0.00203 0.00128 1.88798 A24 1.93119 -0.00095 0.00000 -0.00409 -0.00396 1.92723 A25 1.89505 0.00122 0.00000 -0.00056 -0.00133 1.89373 A26 1.93170 -0.00081 0.00000 -0.00761 -0.00748 1.92423 A27 1.93099 -0.00071 0.00000 0.00701 0.00760 1.93859 A28 1.91240 -0.00514 0.00000 -0.02658 -0.02727 1.88513 A29 1.92676 0.00403 0.00000 0.02445 0.02448 1.95124 A30 1.92643 0.00156 0.00000 0.01471 0.01483 1.94126 A31 1.92687 -0.00101 0.00000 -0.00934 -0.00850 1.91838 A32 1.90721 0.00245 0.00000 0.00696 0.00695 1.91416 A33 1.86368 -0.00175 0.00000 -0.00954 -0.00990 1.85377 A34 1.84020 0.00751 0.00000 0.03516 0.03425 1.87445 A35 1.94082 0.00035 0.00000 0.01124 0.01143 1.95225 A36 1.94491 -0.00210 0.00000 -0.00609 -0.00615 1.93877 A37 1.91342 -0.00349 0.00000 -0.01663 -0.01667 1.89675 A38 1.92239 -0.00098 0.00000 0.00656 0.00649 1.92888 A39 1.90150 -0.00118 0.00000 -0.02848 -0.02861 1.87289 A40 1.93072 -0.00612 0.00000 0.01699 0.01903 1.94975 A41 2.18484 -0.00045 0.00000 -0.02119 -0.02224 2.16260 A42 2.16280 0.00655 0.00000 0.00505 0.00403 2.16684 D1 -1.21185 0.00551 0.00000 0.07798 0.07473 -1.13712 D2 1.06755 -0.00565 0.00000 -0.07521 -0.07385 0.99370 D3 0.87222 0.00853 0.00000 0.11387 0.11069 0.98291 D4 -3.13157 -0.00262 0.00000 -0.03932 -0.03789 3.11372 D5 2.94586 0.00395 0.00000 0.05836 0.05632 3.00218 D6 -1.05794 -0.00721 0.00000 -0.09484 -0.09226 -1.15019 D7 0.12828 0.00282 0.00000 0.02148 0.02087 0.14915 D8 2.25404 0.00079 0.00000 0.00819 0.00782 2.26186 D9 -1.97281 0.00208 0.00000 0.02057 0.02059 -1.95223 D10 -1.93146 0.00130 0.00000 0.00434 0.00316 -1.92831 D11 0.19430 -0.00072 0.00000 -0.00894 -0.00990 0.18440 D12 2.25063 0.00057 0.00000 0.00343 0.00287 2.25350 D13 2.23509 0.00101 0.00000 0.01712 0.01714 2.25222 D14 -1.92233 -0.00102 0.00000 0.00383 0.00408 -1.91825 D15 0.13400 0.00027 0.00000 0.01621 0.01685 0.15085 D16 1.01460 -0.00527 0.00000 -0.07829 -0.07568 0.93892 D17 -1.10204 -0.00848 0.00000 -0.11086 -0.10775 -1.20979 D18 3.11990 -0.00334 0.00000 -0.05089 -0.04930 3.07059 D19 -1.24670 0.00639 0.00000 0.08202 0.08051 -1.16619 D20 2.91984 0.00318 0.00000 0.04945 0.04844 2.96828 D21 0.85859 0.00832 0.00000 0.10942 0.10689 0.96548 D22 -1.32353 0.00859 0.00000 0.08324 0.08259 -1.24094 D23 1.71582 0.00875 0.00000 0.09275 0.09219 1.80800 D24 0.98760 -0.00785 0.00000 -0.09681 -0.09657 0.89102 D25 -2.25624 -0.00769 0.00000 -0.08730 -0.08698 -2.34322 D26 0.21116 -0.00207 0.00000 -0.01234 -0.01129 0.19987 D27 -1.88445 -0.00072 0.00000 -0.00467 -0.00404 -1.88849 D28 2.33132 -0.00168 0.00000 -0.01386 -0.01358 2.31773 D29 2.30670 -0.00088 0.00000 0.00009 0.00140 2.30809 D30 0.21108 0.00047 0.00000 0.00775 0.00865 0.21973 D31 -1.85634 -0.00050 0.00000 -0.00143 -0.00090 -1.85723 D32 -1.87149 -0.00074 0.00000 -0.01470 -0.01469 -1.88618 D33 2.31608 0.00061 0.00000 -0.00703 -0.00744 2.30864 D34 0.24866 -0.00035 0.00000 -0.01622 -0.01698 0.23168 D35 -1.14960 -0.00084 0.00000 -0.00207 -0.00153 -1.15114 D36 0.89866 0.00133 0.00000 0.00018 -0.00023 0.89842 D37 3.01565 0.00131 0.00000 0.00761 0.00751 3.02315 D38 0.96027 -0.00115 0.00000 -0.00164 -0.00101 0.95926 D39 3.00853 0.00102 0.00000 0.00062 0.00029 3.00882 D40 -1.15766 0.00100 0.00000 0.00805 0.00803 -1.14963 D41 3.01654 -0.00232 0.00000 -0.01409 -0.01337 3.00316 D42 -1.21839 -0.00015 0.00000 -0.01184 -0.01207 -1.23046 D43 0.89860 -0.00017 0.00000 -0.00441 -0.00433 0.89427 D44 0.94870 0.00241 0.00000 0.01166 0.01141 0.96011 D45 -1.17700 0.00142 0.00000 0.00468 0.00407 -1.17293 D46 3.06145 0.00267 0.00000 0.01758 0.01693 3.07839 D47 -1.09418 -0.00042 0.00000 0.00771 0.00842 -1.08577 D48 3.06331 -0.00142 0.00000 0.00073 0.00107 3.06438 D49 1.01857 -0.00017 0.00000 0.01363 0.01393 1.03251 D50 3.06631 0.00018 0.00000 0.00415 0.00455 3.07086 D51 0.94062 -0.00082 0.00000 -0.00283 -0.00279 0.93782 D52 -1.10412 0.00043 0.00000 0.01007 0.01007 -1.09405 D53 -1.16048 -0.00078 0.00000 -0.00754 -0.00725 -1.16772 D54 3.05019 -0.00126 0.00000 -0.01446 -0.01445 3.03574 D55 0.92497 0.00147 0.00000 0.01841 0.01845 0.94343 D56 0.88247 0.00004 0.00000 -0.00270 -0.00248 0.87999 D57 -1.19005 -0.00044 0.00000 -0.00962 -0.00968 -1.19972 D58 2.96792 0.00230 0.00000 0.02325 0.02322 2.99114 D59 3.00560 -0.00062 0.00000 -0.00809 -0.00785 2.99774 D60 0.93308 -0.00110 0.00000 -0.01501 -0.01505 0.91803 D61 -1.19214 0.00164 0.00000 0.01786 0.01785 -1.17429 D62 0.23017 -0.00012 0.00000 0.01382 0.01416 0.24433 D63 -2.81072 0.00020 0.00000 0.00631 0.00638 -2.80434 D64 2.32088 0.00274 0.00000 0.03844 0.03843 2.35931 D65 -0.72001 0.00307 0.00000 0.03093 0.03064 -0.68937 D66 -1.87015 -0.00151 0.00000 -0.00305 -0.00289 -1.87303 D67 1.37215 -0.00118 0.00000 -0.01056 -0.01067 1.36148 Item Value Threshold Converged? Maximum Force 0.028120 0.000450 NO RMS Force 0.005993 0.000300 NO Maximum Displacement 0.154527 0.001800 NO RMS Displacement 0.030678 0.001200 NO Predicted change in Energy=-1.295216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014114 -0.001421 0.029539 2 7 0 -0.048169 -0.081772 1.493072 3 6 0 1.292085 0.001543 2.082161 4 6 0 2.055727 1.274226 1.583702 5 6 0 1.019506 2.158947 0.863704 6 6 0 0.542572 1.414797 -0.406209 7 1 0 1.368082 1.338122 -1.127318 8 1 0 -0.246138 1.998532 -0.903212 9 6 0 -0.196273 2.347935 1.809626 10 6 0 -0.877224 0.972614 1.965965 11 8 0 -2.015700 0.817357 2.347389 12 1 0 -0.926143 3.056644 1.399835 13 1 0 0.120916 2.734588 2.789162 14 1 0 1.462676 3.124547 0.593709 15 1 0 2.864418 1.012693 0.886942 16 1 0 2.526278 1.820059 2.414079 17 1 0 1.827850 -0.920656 1.830608 18 1 0 1.165080 0.009619 3.169704 19 1 0 0.678881 -0.801896 -0.315998 20 1 0 -0.983331 -0.210576 -0.368284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467060 0.000000 3 C 2.417948 1.466372 0.000000 4 C 2.865463 2.504661 1.565674 0.000000 5 C 2.524645 2.560636 2.492656 1.541066 0.000000 6 C 1.573156 2.489170 2.958217 2.503827 1.547225 7 H 2.228435 3.299744 3.477495 2.797600 2.181611 8 H 2.222064 3.179471 3.907243 3.465248 2.179353 9 C 2.955071 2.454713 2.791960 2.505074 1.551967 10 C 2.343709 1.422212 2.379575 2.973095 2.493982 11 O 3.187941 2.325826 3.417212 4.167549 3.635060 12 H 3.480453 3.260243 3.836632 3.478846 2.208810 13 H 3.887501 3.104887 3.056308 2.707265 2.201412 14 H 3.491174 3.656773 3.463777 2.180707 1.096212 15 H 3.144486 3.169923 2.218830 1.099025 2.172128 16 H 3.913410 3.330614 2.222702 1.099489 2.188349 17 H 2.716335 2.082572 1.095798 2.220450 3.327503 18 H 3.344469 2.071574 1.094963 2.215375 3.155700 19 H 1.096389 2.078440 2.602441 3.132866 3.205356 20 H 1.094033 2.087047 3.350701 3.905223 3.338232 6 7 8 9 10 6 C 0.000000 7 H 1.098792 0.000000 8 H 1.099918 1.758429 0.000000 9 C 2.515266 3.477436 2.735701 0.000000 10 C 2.799742 3.839712 3.111744 1.542609 0.000000 11 O 3.805784 4.877987 3.884962 2.437657 1.210668 12 H 2.848610 3.821424 2.624125 1.096771 2.160111 13 H 3.482820 4.341008 3.782873 1.099818 2.185975 14 H 2.183958 2.482378 2.535494 2.198566 3.462518 15 H 2.687917 2.530250 3.721839 3.464396 3.894326 16 H 3.471794 3.757016 4.326957 2.838362 3.535928 17 H 3.479890 3.750038 4.505203 3.844632 3.304575 18 H 3.892197 4.502279 4.747205 3.028336 2.558779 19 H 2.222711 2.390170 3.007137 3.899436 3.282941 20 H 2.229721 2.916118 2.389510 3.450903 2.619144 11 12 13 14 15 11 O 0.000000 12 H 2.664470 0.000000 13 H 2.904491 1.769260 0.000000 14 H 4.527429 2.522083 2.602383 0.000000 15 H 5.097706 4.336951 3.756350 2.551626 0.000000 16 H 4.651819 3.804870 2.600541 2.479250 1.760206 17 H 4.249779 4.856846 4.146475 4.245814 2.388057 18 H 3.383194 4.097562 2.942881 4.053034 3.017434 19 H 4.120239 4.517578 4.739204 4.105954 3.084861 20 H 3.081771 3.715406 4.456772 4.246343 4.228138 16 17 18 19 20 16 H 0.000000 17 H 2.887864 0.000000 18 H 2.387786 1.760072 0.000000 19 H 4.211987 2.437652 3.611794 0.000000 20 H 4.917558 3.638967 4.145059 1.765033 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185792 1.348444 -0.880247 2 7 0 0.466081 0.971174 0.378718 3 6 0 -0.526189 0.676167 1.417283 4 6 0 -1.557980 -0.396610 0.931595 5 6 0 -0.999185 -0.988035 -0.377164 6 6 0 -0.993957 0.125523 -1.451346 7 1 0 -2.025743 0.402510 -1.708324 8 1 0 -0.538520 -0.255311 -2.377285 9 6 0 0.465658 -1.432134 -0.121010 10 6 0 1.296172 -0.157464 0.134147 11 8 0 2.501575 -0.100830 0.036610 12 1 0 0.889035 -1.960262 -0.983993 13 1 0 0.527947 -2.111839 0.741382 14 1 0 -1.614727 -1.832290 -0.708858 15 1 0 -2.544769 0.048850 0.742737 16 1 0 -1.712165 -1.184903 1.682392 17 1 0 -1.014993 1.617526 1.692397 18 1 0 0.024345 0.333384 2.299528 19 1 0 -0.842756 2.200237 -0.668309 20 1 0 0.584813 1.695180 -1.575121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5052934 1.6842594 1.6554852 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 485.0656092836 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.12D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.907148 0.420565 -0.012790 0.006602 Ang= 49.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.324428537 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002681172 0.006736695 -0.006113847 2 7 -0.003008081 -0.023943357 0.004187299 3 6 0.005839707 0.006635379 0.000185441 4 6 0.001761958 -0.000649005 0.000463466 5 6 -0.000532173 -0.000581132 0.000973623 6 6 -0.000985473 0.000581701 -0.002321639 7 1 -0.000823457 -0.001558378 0.001276445 8 1 0.000229940 -0.001524890 0.001125337 9 6 0.001745654 -0.001429720 -0.002162044 10 6 -0.007768886 0.018018335 0.002393987 11 8 0.005114425 -0.001008486 -0.001605256 12 1 -0.000509426 -0.000574471 0.001502084 13 1 -0.000896961 -0.000107637 -0.000562051 14 1 -0.001362079 0.000118311 0.000599715 15 1 -0.001069718 -0.000738874 0.000947897 16 1 -0.001788185 -0.001576970 -0.000136079 17 1 -0.000415421 0.000380573 -0.000276752 18 1 0.001719419 0.000030994 0.000155994 19 1 -0.000377119 0.000437551 0.000326763 20 1 0.000444705 0.000753382 -0.000960383 ------------------------------------------------------------------- Cartesian Forces: Max 0.023943357 RMS 0.004543563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011488821 RMS 0.001713744 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.32D-02 DEPred=-1.30D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 5.0454D-01 1.2870D+00 Trust test= 1.02D+00 RLast= 4.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00681 0.00909 0.01099 0.02286 Eigenvalues --- 0.02499 0.03558 0.03630 0.04105 0.04320 Eigenvalues --- 0.04494 0.04802 0.04900 0.05149 0.05572 Eigenvalues --- 0.05627 0.06379 0.07356 0.07568 0.07767 Eigenvalues --- 0.08052 0.08129 0.08447 0.08687 0.08952 Eigenvalues --- 0.09319 0.09599 0.09820 0.12284 0.13324 Eigenvalues --- 0.17788 0.19306 0.24654 0.25067 0.25686 Eigenvalues --- 0.26342 0.26892 0.27371 0.30093 0.31216 Eigenvalues --- 0.31809 0.31966 0.31971 0.31975 0.31976 Eigenvalues --- 0.32018 0.32048 0.32062 0.32080 0.32155 Eigenvalues --- 0.34747 0.36929 0.42277 1.02217 RFO step: Lambda=-2.02670612D-03 EMin= 3.78648842D-03 Quartic linear search produced a step of 0.16481. Iteration 1 RMS(Cart)= 0.01252879 RMS(Int)= 0.00063907 Iteration 2 RMS(Cart)= 0.00039176 RMS(Int)= 0.00051643 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00051643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77234 0.00585 0.00201 0.02277 0.02551 2.79785 R2 2.97283 -0.00297 0.00822 -0.01676 -0.00863 2.96420 R3 2.07188 -0.00065 -0.00589 0.00089 -0.00500 2.06687 R4 2.06742 -0.00020 -0.00682 0.00298 -0.00384 2.06358 R5 2.77104 0.00509 0.00117 0.02061 0.02249 2.79353 R6 2.68759 0.01149 0.01137 0.02782 0.03986 2.72745 R7 2.95870 -0.00297 0.00750 -0.01622 -0.00861 2.95008 R8 2.07076 -0.00046 -0.00604 0.00165 -0.00439 2.06636 R9 2.06918 -0.00005 -0.00661 0.00343 -0.00318 2.06600 R10 2.91219 0.00159 -0.00152 0.00012 -0.00204 2.91015 R11 2.07686 -0.00122 -0.00528 -0.00150 -0.00677 2.07008 R12 2.07773 -0.00165 -0.00514 -0.00312 -0.00826 2.06948 R13 2.92383 0.00100 -0.00135 -0.00210 -0.00426 2.91957 R14 2.93279 -0.00064 0.00158 -0.01341 -0.01248 2.92031 R15 2.07154 -0.00059 -0.00675 0.00153 -0.00522 2.06632 R16 2.07642 -0.00135 -0.00535 -0.00192 -0.00727 2.06914 R17 2.07854 -0.00148 -0.00502 -0.00259 -0.00761 2.07093 R18 2.91511 -0.00345 0.00688 -0.01573 -0.00877 2.90634 R19 2.07260 -0.00059 -0.00571 0.00098 -0.00473 2.06787 R20 2.07836 -0.00080 -0.00470 -0.00030 -0.00500 2.07336 R21 2.28783 -0.00518 0.00126 -0.00650 -0.00524 2.28259 A1 1.91760 0.00040 0.01436 0.01318 0.02879 1.94639 A2 1.87565 -0.00057 -0.00511 -0.00343 -0.00924 1.86642 A3 1.88976 0.00102 -0.00765 0.01131 0.00327 1.89302 A4 1.94582 0.00022 0.00051 -0.00562 -0.00537 1.94045 A5 1.95805 -0.00120 -0.00107 -0.01378 -0.01527 1.94279 A6 1.87404 0.00017 -0.00148 -0.00113 -0.00272 1.87131 A7 1.93783 -0.00120 -0.01538 -0.01191 -0.02902 1.90882 A8 1.89215 -0.00215 -0.00653 -0.02531 -0.03398 1.85817 A9 1.93595 -0.00137 -0.00559 -0.01405 -0.02234 1.91362 A10 1.94344 -0.00011 0.01548 0.01012 0.02671 1.97015 A11 1.88266 -0.00034 -0.00643 -0.00702 -0.01406 1.86861 A12 1.86859 0.00127 -0.00744 0.01890 0.01098 1.87957 A13 1.95254 0.00035 -0.00028 -0.00801 -0.00845 1.94408 A14 1.94635 -0.00105 -0.00034 -0.01001 -0.01086 1.93549 A15 1.86599 -0.00006 -0.00173 -0.00332 -0.00518 1.86081 A16 1.86236 0.00151 -0.00458 0.00736 0.00250 1.86485 A17 1.94689 -0.00090 0.00220 -0.00829 -0.00610 1.94080 A18 1.95178 -0.00134 0.00389 -0.01965 -0.01566 1.93612 A19 1.91260 -0.00009 0.00032 0.00818 0.00871 1.92131 A20 1.93437 0.00001 0.00019 0.00202 0.00219 1.93656 A21 1.85671 0.00077 -0.00191 0.01058 0.00849 1.86520 A22 1.89086 -0.00067 0.00067 0.00067 0.00140 1.89225 A23 1.88798 0.00089 0.00021 -0.00093 -0.00096 1.88702 A24 1.92723 0.00034 -0.00065 0.00865 0.00809 1.93532 A25 1.89373 0.00061 -0.00022 0.00010 -0.00032 1.89341 A26 1.92423 0.00013 -0.00123 0.00479 0.00359 1.92781 A27 1.93859 -0.00128 0.00125 -0.01322 -0.01177 1.92681 A28 1.88513 0.00111 -0.00449 0.00458 -0.00027 1.88486 A29 1.95124 -0.00145 0.00403 -0.01721 -0.01309 1.93815 A30 1.94126 -0.00059 0.00244 -0.01032 -0.00780 1.93346 A31 1.91838 0.00033 -0.00140 0.00559 0.00436 1.92274 A32 1.91416 -0.00019 0.00115 0.00520 0.00640 1.92056 A33 1.85377 0.00078 -0.00163 0.01253 0.01071 1.86448 A34 1.87445 0.00125 0.00565 -0.00022 0.00506 1.87951 A35 1.95225 0.00074 0.00188 0.01206 0.01407 1.96632 A36 1.93877 0.00004 -0.00101 0.00420 0.00323 1.94200 A37 1.89675 -0.00113 -0.00275 -0.00738 -0.01008 1.88667 A38 1.92888 -0.00059 0.00107 -0.00571 -0.00466 1.92422 A39 1.87289 -0.00037 -0.00471 -0.00333 -0.00818 1.86472 A40 1.94975 -0.00011 0.00314 0.01799 0.02200 1.97176 A41 2.16260 -0.00182 -0.00367 -0.01556 -0.01982 2.14278 A42 2.16684 0.00195 0.00066 -0.00051 -0.00039 2.16644 D1 -1.13712 0.00163 0.01232 0.02188 0.03326 -1.10385 D2 0.99370 -0.00227 -0.01217 -0.01993 -0.03130 0.96240 D3 0.98291 0.00178 0.01824 0.02071 0.03799 1.02090 D4 3.11372 -0.00211 -0.00624 -0.02110 -0.02657 3.08716 D5 3.00218 0.00220 0.00928 0.02336 0.03169 3.03387 D6 -1.15019 -0.00169 -0.01520 -0.01845 -0.03287 -1.18306 D7 0.14915 -0.00053 0.00344 -0.00394 -0.00055 0.14860 D8 2.26186 -0.00028 0.00129 -0.00462 -0.00337 2.25850 D9 -1.95223 -0.00065 0.00339 -0.00703 -0.00355 -1.95577 D10 -1.92831 -0.00022 0.00052 -0.00468 -0.00440 -1.93271 D11 0.18440 0.00002 -0.00163 -0.00537 -0.00722 0.17718 D12 2.25350 -0.00034 0.00047 -0.00778 -0.00740 2.24610 D13 2.25222 0.00025 0.00282 0.01033 0.01314 2.26537 D14 -1.91825 0.00049 0.00067 0.00964 0.01032 -1.90792 D15 0.15085 0.00013 0.00278 0.00723 0.01014 0.16099 D16 0.93892 -0.00174 -0.01247 -0.01792 -0.02974 0.90918 D17 -1.20979 -0.00187 -0.01776 -0.00963 -0.02653 -1.23632 D18 3.07059 -0.00227 -0.00813 -0.01175 -0.01905 3.05155 D19 -1.16619 0.00271 0.01327 0.03154 0.04401 -1.12218 D20 2.96828 0.00258 0.00798 0.03983 0.04722 3.01550 D21 0.96548 0.00218 0.01762 0.03771 0.05471 1.02019 D22 -1.24094 0.00195 0.01361 0.01395 0.02688 -1.21406 D23 1.80800 0.00230 0.01519 0.03639 0.05082 1.85883 D24 0.89102 -0.00184 -0.01592 -0.02649 -0.04199 0.84904 D25 -2.34322 -0.00148 -0.01433 -0.00405 -0.01804 -2.36126 D26 0.19987 0.00024 -0.00186 -0.00411 -0.00578 0.19409 D27 -1.88849 -0.00008 -0.00067 -0.01393 -0.01445 -1.90294 D28 2.31773 0.00045 -0.00224 -0.00853 -0.01073 2.30700 D29 2.30809 -0.00003 0.00023 -0.01158 -0.01112 2.29697 D30 0.21973 -0.00036 0.00143 -0.02141 -0.01978 0.19994 D31 -1.85723 0.00017 -0.00015 -0.01600 -0.01607 -1.87330 D32 -1.88618 -0.00059 -0.00242 -0.02817 -0.03058 -1.91676 D33 2.30864 -0.00091 -0.00123 -0.03799 -0.03924 2.26940 D34 0.23168 -0.00039 -0.00280 -0.03259 -0.03553 0.19615 D35 -1.15114 -0.00039 -0.00025 0.00617 0.00612 -1.14502 D36 0.89842 0.00045 -0.00004 0.00615 0.00598 0.90440 D37 3.02315 -0.00034 0.00124 -0.00540 -0.00418 3.01898 D38 0.95926 -0.00062 -0.00017 0.00519 0.00521 0.96447 D39 3.00882 0.00023 0.00005 0.00516 0.00507 3.01389 D40 -1.14963 -0.00057 0.00132 -0.00638 -0.00509 -1.15472 D41 3.00316 0.00027 -0.00220 0.02433 0.02238 3.02554 D42 -1.23046 0.00112 -0.00199 0.02430 0.02224 -1.20822 D43 0.89427 0.00033 -0.00071 0.01275 0.01208 0.90635 D44 0.96011 -0.00006 0.00188 -0.00266 -0.00092 0.95919 D45 -1.17293 0.00082 0.00067 0.01213 0.01264 -1.16029 D46 3.07839 -0.00021 0.00279 -0.00931 -0.00677 3.07162 D47 -1.08577 -0.00109 0.00139 -0.00198 -0.00037 -1.08614 D48 3.06438 -0.00021 0.00018 0.01281 0.01319 3.07757 D49 1.03251 -0.00124 0.00230 -0.00863 -0.00622 1.02629 D50 3.07086 0.00002 0.00075 0.01129 0.01213 3.08299 D51 0.93782 0.00089 -0.00046 0.02608 0.02569 0.96351 D52 -1.09405 -0.00014 0.00166 0.00464 0.00628 -1.08777 D53 -1.16772 -0.00002 -0.00119 -0.00231 -0.00328 -1.17101 D54 3.03574 0.00015 -0.00238 -0.00016 -0.00243 3.03331 D55 0.94343 0.00009 0.00304 -0.00695 -0.00383 0.93960 D56 0.87999 0.00001 -0.00041 -0.00197 -0.00232 0.87767 D57 -1.19972 0.00017 -0.00159 0.00018 -0.00147 -1.20120 D58 2.99114 0.00011 0.00383 -0.00661 -0.00287 2.98828 D59 2.99774 -0.00023 -0.00129 -0.00424 -0.00540 2.99234 D60 0.91803 -0.00006 -0.00248 -0.00209 -0.00455 0.91347 D61 -1.17429 -0.00013 0.00294 -0.00887 -0.00595 -1.18024 D62 0.24433 0.00006 0.00233 0.00782 0.01030 0.25463 D63 -2.80434 -0.00006 0.00105 -0.01374 -0.01283 -2.81718 D64 2.35931 0.00104 0.00633 0.01796 0.02434 2.38365 D65 -0.68937 0.00091 0.00505 -0.00360 0.00121 -0.68815 D66 -1.87303 -0.00043 -0.00048 0.00622 0.00595 -1.86708 D67 1.36148 -0.00055 -0.00176 -0.01534 -0.01718 1.34430 Item Value Threshold Converged? Maximum Force 0.011489 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.063104 0.001800 NO RMS Displacement 0.012548 0.001200 NO Predicted change in Energy=-1.323950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014199 0.003050 0.031628 2 7 0 -0.062995 -0.115165 1.505437 3 6 0 1.294504 0.003437 2.078522 4 6 0 2.052684 1.275718 1.585015 5 6 0 1.019090 2.158627 0.861335 6 6 0 0.542581 1.413773 -0.405575 7 1 0 1.366240 1.320808 -1.121007 8 1 0 -0.247140 1.987448 -0.903786 9 6 0 -0.192068 2.349929 1.801890 10 6 0 -0.879959 0.983694 1.961740 11 8 0 -2.012684 0.837134 2.354764 12 1 0 -0.927240 3.056220 1.404273 13 1 0 0.120956 2.734321 2.780688 14 1 0 1.451726 3.126971 0.595304 15 1 0 2.866414 1.011492 0.900897 16 1 0 2.505707 1.811869 2.425611 17 1 0 1.834864 -0.910000 1.815226 18 1 0 1.196416 0.005803 3.167392 19 1 0 0.677854 -0.793122 -0.317574 20 1 0 -0.975945 -0.196106 -0.383606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.480556 0.000000 3 C 2.414324 1.478275 0.000000 4 C 2.861489 2.533177 1.561116 0.000000 5 C 2.518876 2.599213 2.490430 1.539986 0.000000 6 C 1.568590 2.521178 2.953840 2.502383 1.544970 7 H 2.212029 3.317068 3.460866 2.792095 2.179939 8 H 2.209328 3.203006 3.899631 3.462641 2.179058 9 C 2.946899 2.486208 2.791495 2.497975 1.545363 10 C 2.342331 1.443307 2.388060 2.971127 2.489527 11 O 3.193887 2.330133 3.421821 4.160780 3.628820 12 H 3.477400 3.288592 3.835393 3.476033 2.211031 13 H 3.876670 3.127247 3.054173 2.699764 2.195902 14 H 3.484695 3.692447 3.461375 2.183533 1.093451 15 H 3.147652 3.196288 2.207685 1.095440 2.174877 16 H 3.900076 3.340421 2.204066 1.095121 2.185688 17 H 2.707343 2.080769 1.093473 2.208576 3.315399 18 H 3.351219 2.088743 1.093282 2.202225 3.159746 19 H 1.093741 2.081310 2.599239 3.128914 3.196732 20 H 1.092001 2.099646 3.355120 3.900555 3.327884 6 7 8 9 10 6 C 0.000000 7 H 1.094943 0.000000 8 H 1.095891 1.759145 0.000000 9 C 2.507788 3.468536 2.730405 0.000000 10 C 2.795133 3.829149 3.101486 1.537967 0.000000 11 O 3.805439 4.871556 3.880531 2.430815 1.207897 12 H 2.851939 3.827368 2.632859 1.094269 2.146711 13 H 3.474750 4.332664 3.777389 1.097172 2.176511 14 H 2.182510 2.493041 2.536125 2.182133 3.449281 15 H 2.696090 2.536591 3.728752 3.457964 3.893773 16 H 3.468135 3.757396 4.323642 2.820732 3.516217 17 H 3.464372 3.717200 4.485864 3.838720 3.313278 18 H 3.895636 4.488702 4.752396 3.047526 2.592529 19 H 2.212787 2.363912 2.988449 3.889430 3.283158 20 H 2.213168 2.886282 2.360011 3.445744 2.627125 11 12 13 14 15 11 O 0.000000 12 H 2.646879 0.000000 13 H 2.886720 1.759788 0.000000 14 H 4.510122 2.513746 2.588634 0.000000 15 H 5.094088 4.338907 3.746904 2.563197 0.000000 16 H 4.622877 3.791658 2.581479 2.488050 1.759394 17 H 4.259954 4.850671 4.141337 4.234636 2.364788 18 H 3.413181 4.113825 2.958203 4.052470 2.989532 19 H 4.127726 4.512042 4.727813 4.098701 3.087247 20 H 3.105010 3.711672 4.450096 4.230212 4.227524 16 17 18 19 20 16 H 0.000000 17 H 2.869002 0.000000 18 H 2.350820 1.753472 0.000000 19 H 4.201439 2.429232 3.612780 0.000000 20 H 4.903628 3.639389 4.167674 1.759499 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195129 1.265480 -0.988236 2 7 0 0.480126 1.032485 0.308603 3 6 0 -0.536405 0.787497 1.353563 4 6 0 -1.553796 -0.329479 0.960674 5 6 0 -0.994103 -1.020939 -0.296379 6 6 0 -0.994822 -0.000228 -1.456155 7 1 0 -2.022673 0.262120 -1.727440 8 1 0 -0.534937 -0.443377 -2.346716 9 6 0 0.466927 -1.433487 -0.007686 10 6 0 1.295634 -0.146241 0.139232 11 8 0 2.499238 -0.101023 0.048090 12 1 0 0.904213 -2.029016 -0.814873 13 1 0 0.537005 -2.036613 0.906160 14 1 0 -1.592955 -1.897498 -0.558404 15 1 0 -2.542649 0.091875 0.749440 16 1 0 -1.682090 -1.046931 1.778043 17 1 0 -1.041383 1.739413 1.539401 18 1 0 -0.009256 0.528021 2.275546 19 1 0 -0.858742 2.124189 -0.852201 20 1 0 0.558851 1.552989 -1.723979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4968215 1.6858041 1.6524041 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.6594036217 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.19D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999152 0.041141 0.000139 -0.001877 Ang= 4.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.325917739 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646166 0.002904833 -0.003431475 2 7 0.000028935 -0.003905230 0.000508940 3 6 0.003280836 0.001514724 0.000106197 4 6 -0.002416484 -0.001341525 -0.000453014 5 6 0.000168763 0.000974223 -0.000072259 6 6 -0.000613923 -0.001640364 0.002162027 7 1 0.000731532 -0.000515749 -0.000458726 8 1 -0.000714360 0.000488516 -0.000072870 9 6 0.000055350 -0.004063266 -0.002035974 10 6 -0.002908502 0.006638227 0.003468560 11 8 0.001315684 -0.000158324 -0.000842097 12 1 -0.000771056 0.000715490 -0.000350219 13 1 -0.000062831 -0.000150264 0.001126607 14 1 0.000619264 0.001257570 -0.000326635 15 1 0.000519425 -0.000234373 -0.000613912 16 1 -0.000065103 0.000522108 0.000920447 17 1 0.000391595 -0.001089909 -0.000484435 18 1 -0.000615658 -0.000392916 0.000997440 19 1 0.000617331 -0.001001608 -0.000183914 20 1 -0.001206963 -0.000522163 0.000035312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006638227 RMS 0.001684208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004493004 RMS 0.000710346 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-03 DEPred=-1.32D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 8.4853D-01 6.0731D-01 Trust test= 1.12D+00 RLast= 2.02D-01 DXMaxT set to 6.07D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00666 0.00902 0.01096 0.02233 Eigenvalues --- 0.02446 0.03585 0.03696 0.04065 0.04323 Eigenvalues --- 0.04408 0.04730 0.04984 0.05151 0.05551 Eigenvalues --- 0.05602 0.05989 0.07378 0.07568 0.07768 Eigenvalues --- 0.08073 0.08392 0.08547 0.08729 0.08874 Eigenvalues --- 0.09529 0.09844 0.09976 0.12202 0.13267 Eigenvalues --- 0.17845 0.19315 0.24593 0.25033 0.25691 Eigenvalues --- 0.26401 0.26913 0.27366 0.29728 0.31648 Eigenvalues --- 0.31841 0.31966 0.31972 0.31976 0.31978 Eigenvalues --- 0.32022 0.32048 0.32062 0.32084 0.32217 Eigenvalues --- 0.34728 0.37137 0.40058 1.01843 RFO step: Lambda=-2.71825894D-04 EMin= 3.74989952D-03 Quartic linear search produced a step of 0.11945. Iteration 1 RMS(Cart)= 0.00887386 RMS(Int)= 0.00007351 Iteration 2 RMS(Cart)= 0.00006845 RMS(Int)= 0.00004792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79785 0.00244 0.00305 0.00691 0.01001 2.80786 R2 2.96420 -0.00140 -0.00103 -0.00414 -0.00518 2.95902 R3 2.06687 0.00117 -0.00060 0.00321 0.00261 2.06948 R4 2.06358 0.00117 -0.00046 0.00303 0.00257 2.06615 R5 2.79353 0.00172 0.00269 0.00425 0.00700 2.80054 R6 2.72745 0.00449 0.00476 0.01149 0.01633 2.74379 R7 2.95008 -0.00082 -0.00103 -0.00104 -0.00206 2.94802 R8 2.06636 0.00122 -0.00052 0.00333 0.00280 2.06917 R9 2.06600 0.00105 -0.00038 0.00262 0.00224 2.06825 R10 2.91015 0.00004 -0.00024 0.00061 0.00031 2.91046 R11 2.07008 0.00082 -0.00081 0.00221 0.00140 2.07148 R12 2.06948 0.00094 -0.00099 0.00268 0.00169 2.07117 R13 2.91957 -0.00004 -0.00051 -0.00070 -0.00127 2.91830 R14 2.92031 0.00004 -0.00149 -0.00090 -0.00246 2.91785 R15 2.06632 0.00144 -0.00062 0.00403 0.00341 2.06973 R16 2.06914 0.00089 -0.00087 0.00245 0.00158 2.07072 R17 2.07093 0.00080 -0.00091 0.00222 0.00131 2.07224 R18 2.90634 -0.00256 -0.00105 -0.00791 -0.00894 2.89740 R19 2.06787 0.00111 -0.00056 0.00303 0.00246 2.07033 R20 2.07336 0.00093 -0.00060 0.00259 0.00199 2.07534 R21 2.28259 -0.00149 -0.00063 -0.00121 -0.00183 2.28076 A1 1.94639 -0.00044 0.00344 0.00109 0.00459 1.95098 A2 1.86642 -0.00007 -0.00110 -0.00259 -0.00371 1.86270 A3 1.89302 -0.00018 0.00039 -0.00634 -0.00598 1.88705 A4 1.94045 0.00038 -0.00064 0.00246 0.00180 1.94225 A5 1.94279 0.00041 -0.00182 0.00481 0.00295 1.94573 A6 1.87131 -0.00012 -0.00033 0.00006 -0.00029 1.87102 A7 1.90882 -0.00007 -0.00347 -0.00477 -0.00839 1.90043 A8 1.85817 -0.00032 -0.00406 0.00210 -0.00212 1.85604 A9 1.91362 -0.00004 -0.00267 0.00009 -0.00279 1.91083 A10 1.97015 -0.00089 0.00319 -0.00249 0.00073 1.97088 A11 1.86861 0.00023 -0.00168 -0.00078 -0.00245 1.86615 A12 1.87957 -0.00020 0.00131 -0.00705 -0.00576 1.87381 A13 1.94408 0.00043 -0.00101 0.00344 0.00241 1.94649 A14 1.93549 0.00058 -0.00130 0.00515 0.00382 1.93931 A15 1.86081 -0.00015 -0.00062 0.00145 0.00081 1.86161 A16 1.86485 0.00103 0.00030 0.00746 0.00767 1.87252 A17 1.94080 -0.00023 -0.00073 -0.00058 -0.00129 1.93951 A18 1.93612 -0.00044 -0.00187 -0.00192 -0.00375 1.93237 A19 1.92131 -0.00038 0.00104 -0.00266 -0.00161 1.91971 A20 1.93656 -0.00037 0.00026 -0.00358 -0.00328 1.93328 A21 1.86520 0.00035 0.00101 0.00107 0.00205 1.86724 A22 1.89225 -0.00024 0.00017 -0.00113 -0.00099 1.89126 A23 1.88702 0.00001 -0.00011 -0.00141 -0.00158 1.88545 A24 1.93532 0.00011 0.00097 0.00137 0.00236 1.93768 A25 1.89341 -0.00015 -0.00004 -0.00439 -0.00442 1.88899 A26 1.92781 0.00020 0.00043 0.00219 0.00262 1.93043 A27 1.92681 0.00006 -0.00141 0.00309 0.00171 1.92852 A28 1.88486 0.00074 -0.00003 0.00373 0.00365 1.88851 A29 1.93815 -0.00059 -0.00156 -0.00271 -0.00425 1.93390 A30 1.93346 -0.00006 -0.00093 -0.00050 -0.00142 1.93204 A31 1.92274 0.00007 0.00052 0.00059 0.00112 1.92386 A32 1.92056 -0.00048 0.00076 -0.00308 -0.00230 1.91826 A33 1.86448 0.00030 0.00128 0.00186 0.00311 1.86759 A34 1.87951 0.00128 0.00060 0.00819 0.00874 1.88825 A35 1.96632 -0.00026 0.00168 0.00033 0.00201 1.96833 A36 1.94200 -0.00003 0.00039 0.00055 0.00096 1.94296 A37 1.88667 -0.00037 -0.00120 -0.00007 -0.00128 1.88539 A38 1.92422 -0.00087 -0.00056 -0.00858 -0.00915 1.91507 A39 1.86472 0.00019 -0.00098 -0.00089 -0.00190 1.86282 A40 1.97176 -0.00084 0.00263 -0.00050 0.00209 1.97385 A41 2.14278 -0.00003 -0.00237 -0.00266 -0.00519 2.13759 A42 2.16644 0.00084 -0.00005 0.00123 0.00101 2.16745 D1 -1.10385 -0.00003 0.00397 0.00080 0.00471 -1.09915 D2 0.96240 -0.00029 -0.00374 -0.00042 -0.00410 0.95830 D3 1.02090 0.00013 0.00454 0.00280 0.00727 1.02817 D4 3.08716 -0.00013 -0.00317 0.00158 -0.00154 3.08561 D5 3.03387 -0.00014 0.00379 -0.00160 0.00212 3.03599 D6 -1.18306 -0.00040 -0.00393 -0.00283 -0.00670 -1.18976 D7 0.14860 -0.00016 -0.00007 -0.00609 -0.00614 0.14246 D8 2.25850 0.00004 -0.00040 -0.00463 -0.00502 2.25348 D9 -1.95577 0.00000 -0.00042 -0.00437 -0.00477 -1.96054 D10 -1.93271 -0.00003 -0.00053 -0.00519 -0.00572 -1.93843 D11 0.17718 0.00017 -0.00086 -0.00373 -0.00460 0.17258 D12 2.24610 0.00013 -0.00088 -0.00347 -0.00435 2.24175 D13 2.26537 -0.00041 0.00157 -0.01010 -0.00853 2.25684 D14 -1.90792 -0.00021 0.00123 -0.00863 -0.00741 -1.91533 D15 0.16099 -0.00025 0.00121 -0.00837 -0.00716 0.15383 D16 0.90918 0.00002 -0.00355 0.01162 0.00807 0.91725 D17 -1.23632 -0.00012 -0.00317 0.00943 0.00630 -1.23002 D18 3.05155 0.00003 -0.00227 0.01153 0.00931 3.06086 D19 -1.12218 0.00047 0.00526 0.01177 0.01693 -1.10525 D20 3.01550 0.00033 0.00564 0.00958 0.01516 3.03066 D21 1.02019 0.00048 0.00653 0.01168 0.01817 1.03835 D22 -1.21406 0.00054 0.00321 0.01739 0.02048 -1.19358 D23 1.85883 0.00010 0.00607 -0.01253 -0.00651 1.85232 D24 0.84904 0.00026 -0.00502 0.01297 0.00793 0.85697 D25 -2.36126 -0.00018 -0.00216 -0.01696 -0.01906 -2.38032 D26 0.19409 -0.00017 -0.00069 -0.01730 -0.01800 0.17609 D27 -1.90294 -0.00023 -0.00173 -0.01838 -0.02010 -1.92304 D28 2.30700 -0.00023 -0.00128 -0.01810 -0.01939 2.28761 D29 2.29697 -0.00019 -0.00133 -0.01759 -0.01893 2.27804 D30 0.19994 -0.00025 -0.00236 -0.01867 -0.02103 0.17891 D31 -1.87330 -0.00025 -0.00192 -0.01838 -0.02032 -1.89362 D32 -1.91676 0.00029 -0.00365 -0.01017 -0.01383 -1.93058 D33 2.26940 0.00023 -0.00469 -0.01126 -0.01593 2.25347 D34 0.19615 0.00023 -0.00424 -0.01097 -0.01522 0.18093 D35 -1.14502 0.00007 0.00073 0.01227 0.01302 -1.13200 D36 0.90440 -0.00023 0.00071 0.00569 0.00640 0.91081 D37 3.01898 -0.00009 -0.00050 0.00943 0.00894 3.02792 D38 0.96447 0.00021 0.00062 0.01458 0.01520 0.97968 D39 3.01389 -0.00009 0.00061 0.00800 0.00859 3.02248 D40 -1.15472 0.00005 -0.00061 0.01174 0.01113 -1.14359 D41 3.02554 0.00017 0.00267 0.01200 0.01470 3.04024 D42 -1.20822 -0.00013 0.00266 0.00543 0.00808 -1.20014 D43 0.90635 0.00001 0.00144 0.00917 0.01062 0.91697 D44 0.95919 -0.00027 -0.00011 -0.00084 -0.00096 0.95823 D45 -1.16029 -0.00005 0.00151 -0.00022 0.00128 -1.15901 D46 3.07162 -0.00017 -0.00081 -0.00098 -0.00182 3.06980 D47 -1.08614 -0.00007 -0.00004 0.00385 0.00384 -1.08230 D48 3.07757 0.00015 0.00158 0.00447 0.00608 3.08365 D49 1.02629 0.00003 -0.00074 0.00371 0.00299 1.02927 D50 3.08299 -0.00016 0.00145 0.00149 0.00295 3.08595 D51 0.96351 0.00005 0.00307 0.00211 0.00519 0.96871 D52 -1.08777 -0.00007 0.00075 0.00135 0.00210 -1.08567 D53 -1.17101 0.00030 -0.00039 0.01449 0.01416 -1.15685 D54 3.03331 0.00008 -0.00029 0.00901 0.00874 3.04205 D55 0.93960 0.00004 -0.00046 0.00954 0.00910 0.94870 D56 0.87767 -0.00006 -0.00028 0.01001 0.00976 0.88743 D57 -1.20120 -0.00028 -0.00018 0.00453 0.00434 -1.19686 D58 2.98828 -0.00032 -0.00034 0.00505 0.00470 2.99298 D59 2.99234 0.00013 -0.00065 0.01182 0.01121 3.00355 D60 0.91347 -0.00009 -0.00054 0.00634 0.00579 0.91927 D61 -1.18024 -0.00014 -0.00071 0.00686 0.00616 -1.17408 D62 0.25463 -0.00029 0.00123 -0.01949 -0.01828 0.23635 D63 -2.81718 0.00020 -0.00153 0.01109 0.00953 -2.80764 D64 2.38365 -0.00008 0.00291 -0.01435 -0.01145 2.37220 D65 -0.68815 0.00041 0.00015 0.01623 0.01636 -0.67179 D66 -1.86708 -0.00054 0.00071 -0.02015 -0.01941 -1.88649 D67 1.34430 -0.00005 -0.00205 0.01043 0.00840 1.35270 Item Value Threshold Converged? Maximum Force 0.004493 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.039151 0.001800 NO RMS Displacement 0.008855 0.001200 NO Predicted change in Energy=-1.597785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012328 0.005758 0.032438 2 7 0 -0.064308 -0.120475 1.510934 3 6 0 1.301491 -0.002464 2.073902 4 6 0 2.050098 1.277421 1.588965 5 6 0 1.020703 2.161182 0.860012 6 6 0 0.544806 1.412170 -0.403853 7 1 0 1.369893 1.311596 -1.117888 8 1 0 -0.243784 1.987117 -0.903910 9 6 0 -0.193388 2.350958 1.794940 10 6 0 -0.876694 0.990167 1.974253 11 8 0 -2.011537 0.846658 2.359231 12 1 0 -0.933343 3.051432 1.392348 13 1 0 0.113708 2.743352 2.773620 14 1 0 1.454409 3.130826 0.593040 15 1 0 2.871636 1.021190 0.909969 16 1 0 2.491106 1.813432 2.437172 17 1 0 1.841054 -0.913475 1.794866 18 1 0 1.207500 -0.014915 3.164257 19 1 0 0.671516 -0.795245 -0.318503 20 1 0 -0.981988 -0.190787 -0.377617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.485853 0.000000 3 C 2.414454 1.481981 0.000000 4 C 2.862239 2.535925 1.560027 0.000000 5 C 2.519434 2.609004 2.496745 1.540149 0.000000 6 C 1.565847 2.527138 2.951785 2.501077 1.544297 7 H 2.207135 3.319407 3.452385 2.791218 2.180784 8 H 2.206382 3.210238 3.900471 3.461212 2.177303 9 C 2.940866 2.491044 2.801978 2.495624 1.544060 10 C 2.351610 1.451950 2.395774 2.965986 2.492573 11 O 3.196421 2.333807 3.431993 4.156410 3.629064 12 H 3.466955 3.290938 3.845163 3.476592 2.212289 13 H 3.875407 3.134895 3.072449 2.702215 2.196237 14 H 3.487108 3.704050 3.468983 2.186738 1.095256 15 H 3.158608 3.206918 2.206346 1.096182 2.174403 16 H 3.898047 3.335873 2.201051 1.096016 2.184135 17 H 2.700996 2.083235 1.094956 2.210457 3.316691 18 H 3.352186 2.088568 1.094469 2.204914 3.174875 19 H 1.095123 2.084129 2.597879 3.136060 3.201763 20 H 1.093361 2.100882 3.355546 3.900849 3.327799 6 7 8 9 10 6 C 0.000000 7 H 1.095777 0.000000 8 H 1.096584 1.762403 0.000000 9 C 2.502188 3.465355 2.723731 0.000000 10 C 2.802524 3.835597 3.110998 1.533236 0.000000 11 O 3.806485 4.872431 3.882484 2.426315 1.206926 12 H 2.845777 3.825338 2.623178 1.095571 2.142577 13 H 3.471920 4.332639 3.771462 1.098224 2.166458 14 H 2.185166 2.498802 2.536294 2.183574 3.453145 15 H 2.700580 2.540034 3.732159 3.456274 3.896619 16 H 3.467062 3.761304 4.321182 2.812100 3.497732 17 H 3.453005 3.695547 4.476982 3.846489 3.322978 18 H 3.899634 4.485841 4.760708 3.071624 2.601953 19 H 2.212695 2.359137 2.986973 3.887582 3.292625 20 H 2.213878 2.887299 2.359066 3.435456 2.633825 11 12 13 14 15 11 O 0.000000 12 H 2.637876 0.000000 13 H 2.878512 1.760438 0.000000 14 H 4.511057 2.519238 2.588928 0.000000 15 H 5.096685 4.339636 3.747693 2.561160 0.000000 16 H 4.605922 3.788291 2.574872 2.492206 1.762044 17 H 4.273059 4.855902 4.161017 4.236773 2.363910 18 H 3.428203 4.138279 2.992827 4.070357 2.987420 19 H 4.130966 4.505498 4.732235 4.105833 3.106302 20 H 3.102676 3.694201 4.442974 4.232176 4.239950 16 17 18 19 20 16 H 0.000000 17 H 2.875960 0.000000 18 H 2.349286 1.756141 0.000000 19 H 4.208307 2.418290 3.609129 0.000000 20 H 4.899215 3.634766 4.167692 1.761516 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200154 1.177003 -1.090852 2 7 0 0.479076 1.062336 0.225680 3 6 0 -0.547265 0.901789 1.282618 4 6 0 -1.547756 -0.258057 0.986883 5 6 0 -0.991230 -1.047905 -0.212482 6 6 0 -0.996611 -0.122725 -1.448956 7 1 0 -2.025909 0.118541 -1.737166 8 1 0 -0.536831 -0.636445 -2.301710 9 6 0 0.472551 -1.425619 0.101843 10 6 0 1.297980 -0.134846 0.160033 11 8 0 2.499675 -0.093081 0.055846 12 1 0 0.915345 -2.077137 -0.659560 13 1 0 0.550704 -1.959022 1.058644 14 1 0 -1.587252 -1.947169 -0.401339 15 1 0 -2.544637 0.131045 0.749305 16 1 0 -1.657997 -0.907754 1.862663 17 1 0 -1.062824 1.863353 1.374934 18 1 0 -0.020050 0.736407 2.227369 19 1 0 -0.864204 2.045575 -1.028287 20 1 0 0.557633 1.403059 -1.845899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4919359 1.6856071 1.6494768 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.3269902394 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.21D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999151 0.041152 -0.000003 -0.001841 Ang= 4.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.326076417 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281185 0.000774169 -0.001198398 2 7 0.000950533 0.000219351 0.000693621 3 6 0.000693740 0.000085971 0.000635491 4 6 -0.000752072 -0.000247965 -0.000171583 5 6 -0.000411066 -0.000353367 0.000135020 6 6 -0.000259104 -0.000842280 0.000967616 7 1 0.000268819 -0.000020655 -0.000245614 8 1 -0.000156454 0.000216934 -0.000219391 9 6 0.000259439 -0.001566311 0.000700927 10 6 -0.001659236 0.001842176 -0.002925357 11 8 0.000742347 -0.000265557 0.001024591 12 1 -0.000182952 0.000161079 -0.000146065 13 1 0.000182202 0.000313453 0.000429045 14 1 0.000186534 0.000053459 0.000030980 15 1 0.000347765 -0.000017895 -0.000163298 16 1 0.000078648 0.000308821 0.000272673 17 1 0.000102195 -0.000092800 -0.000226432 18 1 0.000080067 -0.000181345 0.000344243 19 1 0.000105287 -0.000222107 0.000132474 20 1 -0.000295506 -0.000165130 -0.000070543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925357 RMS 0.000682472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124482 RMS 0.000253557 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.59D-04 DEPred=-1.60D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-02 DXNew= 1.0214D+00 2.9683D-01 Trust test= 9.93D-01 RLast= 9.89D-02 DXMaxT set to 6.07D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00367 0.00638 0.00893 0.01350 0.02212 Eigenvalues --- 0.02440 0.03587 0.03652 0.04111 0.04312 Eigenvalues --- 0.04403 0.04857 0.05119 0.05325 0.05514 Eigenvalues --- 0.05578 0.06407 0.07447 0.07603 0.07797 Eigenvalues --- 0.08125 0.08402 0.08569 0.08867 0.09186 Eigenvalues --- 0.09593 0.09861 0.09943 0.12176 0.13334 Eigenvalues --- 0.17776 0.19371 0.23021 0.25038 0.25470 Eigenvalues --- 0.26269 0.26722 0.27337 0.27785 0.31637 Eigenvalues --- 0.31854 0.31967 0.31973 0.31976 0.31977 Eigenvalues --- 0.32027 0.32044 0.32061 0.32063 0.32251 Eigenvalues --- 0.33233 0.34735 0.40135 1.01467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.94649327D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91586 0.08414 Iteration 1 RMS(Cart)= 0.00681582 RMS(Int)= 0.00010142 Iteration 2 RMS(Cart)= 0.00007717 RMS(Int)= 0.00005882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80786 0.00054 -0.00084 0.00663 0.00580 2.81366 R2 2.95902 -0.00070 0.00044 -0.00453 -0.00412 2.95490 R3 2.06948 0.00018 -0.00022 0.00162 0.00140 2.07088 R4 2.06615 0.00033 -0.00022 0.00203 0.00181 2.06796 R5 2.80054 0.00064 -0.00059 0.00672 0.00612 2.80665 R6 2.74379 0.00051 -0.00137 0.01085 0.00955 2.75334 R7 2.94802 -0.00039 0.00017 -0.00214 -0.00198 2.94604 R8 2.06917 0.00019 -0.00024 0.00175 0.00151 2.07068 R9 2.06825 0.00034 -0.00019 0.00190 0.00171 2.06996 R10 2.91046 -0.00010 -0.00003 -0.00126 -0.00129 2.90917 R11 2.07148 0.00037 -0.00012 0.00150 0.00138 2.07286 R12 2.07117 0.00039 -0.00014 0.00168 0.00154 2.07271 R13 2.91830 0.00008 0.00011 0.00075 0.00082 2.91912 R14 2.91785 -0.00019 0.00021 -0.00240 -0.00223 2.91562 R15 2.06973 0.00011 -0.00029 0.00182 0.00153 2.07127 R16 2.07072 0.00036 -0.00013 0.00155 0.00142 2.07214 R17 2.07224 0.00033 -0.00011 0.00132 0.00121 2.07345 R18 2.89740 -0.00112 0.00075 -0.00901 -0.00820 2.88919 R19 2.07033 0.00028 -0.00021 0.00183 0.00162 2.07195 R20 2.07534 0.00055 -0.00017 0.00238 0.00221 2.07756 R21 2.28076 -0.00034 0.00015 -0.00139 -0.00123 2.27953 A1 1.95098 -0.00038 -0.00039 -0.00074 -0.00110 1.94988 A2 1.86270 -0.00008 0.00031 -0.00346 -0.00315 1.85955 A3 1.88705 0.00013 0.00050 -0.00249 -0.00200 1.88505 A4 1.94225 0.00017 -0.00015 0.00251 0.00234 1.94459 A5 1.94573 0.00023 -0.00025 0.00344 0.00319 1.94893 A6 1.87102 -0.00007 0.00002 0.00038 0.00040 1.87142 A7 1.90043 0.00046 0.00071 -0.00341 -0.00272 1.89771 A8 1.85604 -0.00032 0.00018 -0.00745 -0.00723 1.84881 A9 1.91083 0.00018 0.00023 0.00298 0.00322 1.91405 A10 1.97088 -0.00051 -0.00006 0.00026 0.00019 1.97106 A11 1.86615 0.00015 0.00021 -0.00304 -0.00282 1.86333 A12 1.87381 0.00022 0.00048 -0.00087 -0.00040 1.87341 A13 1.94649 0.00009 -0.00020 -0.00032 -0.00054 1.94595 A14 1.93931 0.00015 -0.00032 0.00353 0.00322 1.94253 A15 1.86161 -0.00007 -0.00007 0.00021 0.00014 1.86175 A16 1.87252 0.00018 -0.00065 0.00296 0.00231 1.87483 A17 1.93951 0.00000 0.00011 0.00046 0.00058 1.94008 A18 1.93237 -0.00002 0.00032 -0.00186 -0.00156 1.93082 A19 1.91971 -0.00005 0.00014 0.00026 0.00038 1.92009 A20 1.93328 -0.00014 0.00028 -0.00312 -0.00283 1.93045 A21 1.86724 0.00002 -0.00017 0.00121 0.00104 1.86828 A22 1.89126 0.00018 0.00008 0.00067 0.00078 1.89204 A23 1.88545 0.00007 0.00013 -0.00363 -0.00351 1.88194 A24 1.93768 -0.00021 -0.00020 -0.00048 -0.00069 1.93699 A25 1.88899 -0.00007 0.00037 0.00060 0.00096 1.88995 A26 1.93043 0.00002 -0.00022 0.00187 0.00165 1.93208 A27 1.92852 0.00001 -0.00014 0.00087 0.00074 1.92926 A28 1.88851 0.00019 -0.00031 0.00383 0.00349 1.89200 A29 1.93390 -0.00010 0.00036 -0.00318 -0.00281 1.93109 A30 1.93204 0.00003 0.00012 -0.00034 -0.00021 1.93182 A31 1.92386 -0.00002 -0.00009 -0.00015 -0.00023 1.92362 A32 1.91826 -0.00010 0.00019 -0.00118 -0.00097 1.91729 A33 1.86759 0.00000 -0.00026 0.00092 0.00066 1.86825 A34 1.88825 0.00002 -0.00074 0.00208 0.00141 1.88967 A35 1.96833 0.00001 -0.00017 0.00184 0.00167 1.97001 A36 1.94296 -0.00010 -0.00008 0.00075 0.00063 1.94359 A37 1.88539 -0.00016 0.00011 -0.00123 -0.00116 1.88424 A38 1.91507 0.00022 0.00077 -0.00246 -0.00170 1.91337 A39 1.86282 0.00000 0.00016 -0.00121 -0.00104 1.86178 A40 1.97385 -0.00007 -0.00018 0.00105 0.00071 1.97455 A41 2.13759 -0.00016 0.00044 -0.00117 -0.00116 2.13643 A42 2.16745 0.00031 -0.00009 0.00415 0.00364 2.17109 D1 -1.09915 -0.00003 -0.00040 0.00209 0.00168 -1.09747 D2 0.95830 0.00024 0.00035 -0.00020 0.00019 0.95848 D3 1.02817 -0.00010 -0.00061 0.00246 0.00184 1.03001 D4 3.08561 0.00017 0.00013 0.00018 0.00034 3.08596 D5 3.03599 -0.00016 -0.00018 -0.00004 -0.00024 3.03575 D6 -1.18976 0.00011 0.00056 -0.00233 -0.00173 -1.19149 D7 0.14246 -0.00014 0.00052 -0.00271 -0.00218 0.14028 D8 2.25348 -0.00011 0.00042 -0.00238 -0.00196 2.25152 D9 -1.96054 -0.00015 0.00040 -0.00348 -0.00307 -1.96361 D10 -1.93843 0.00010 0.00048 0.00048 0.00097 -1.93746 D11 0.17258 0.00013 0.00039 0.00081 0.00120 0.17378 D12 2.24175 0.00009 0.00037 -0.00028 0.00009 2.24184 D13 2.25684 -0.00007 0.00072 -0.00401 -0.00328 2.25356 D14 -1.91533 -0.00004 0.00062 -0.00368 -0.00306 -1.91839 D15 0.15383 -0.00009 0.00060 -0.00477 -0.00416 0.14967 D16 0.91725 0.00005 -0.00068 0.00635 0.00566 0.92292 D17 -1.23002 0.00016 -0.00053 0.00872 0.00820 -1.22182 D18 3.06086 0.00007 -0.00078 0.01036 0.00958 3.07043 D19 -1.10525 0.00007 -0.00142 0.01552 0.01405 -1.09120 D20 3.03066 0.00018 -0.00128 0.01790 0.01659 3.04725 D21 1.03835 0.00009 -0.00153 0.01953 0.01796 1.05632 D22 -1.19358 -0.00063 -0.00172 -0.00689 -0.00861 -1.20218 D23 1.85232 0.00023 0.00055 0.03806 0.03853 1.89085 D24 0.85697 -0.00017 -0.00067 -0.01348 -0.01414 0.84283 D25 -2.38032 0.00069 0.00160 0.03146 0.03299 -2.34733 D26 0.17609 0.00006 0.00151 -0.01036 -0.00887 0.16722 D27 -1.92304 0.00000 0.00169 -0.01281 -0.01113 -1.93417 D28 2.28761 -0.00001 0.00163 -0.01341 -0.01179 2.27582 D29 2.27804 -0.00005 0.00159 -0.01435 -0.01277 2.26527 D30 0.17891 -0.00011 0.00177 -0.01680 -0.01504 0.16388 D31 -1.89362 -0.00012 0.00171 -0.01740 -0.01570 -1.90932 D32 -1.93058 0.00003 0.00116 -0.01196 -0.01081 -1.94140 D33 2.25347 -0.00003 0.00134 -0.01441 -0.01307 2.24039 D34 0.18093 -0.00004 0.00128 -0.01501 -0.01373 0.16720 D35 -1.13200 -0.00005 -0.00110 0.00811 0.00701 -1.12499 D36 0.91081 0.00001 -0.00054 0.00723 0.00667 0.91748 D37 3.02792 -0.00006 -0.00075 0.00566 0.00489 3.03281 D38 0.97968 0.00004 -0.00128 0.01063 0.00935 0.98902 D39 3.02248 0.00009 -0.00072 0.00974 0.00901 3.03149 D40 -1.14359 0.00003 -0.00094 0.00817 0.00723 -1.13636 D41 3.04024 -0.00005 -0.00124 0.01037 0.00913 3.04937 D42 -1.20014 0.00000 -0.00068 0.00948 0.00879 -1.19135 D43 0.91697 -0.00007 -0.00089 0.00791 0.00701 0.92398 D44 0.95823 0.00003 0.00008 -0.00024 -0.00016 0.95807 D45 -1.15901 0.00005 -0.00011 0.00133 0.00123 -1.15778 D46 3.06980 0.00013 0.00015 0.00101 0.00116 3.07096 D47 -1.08230 -0.00011 -0.00032 0.00336 0.00305 -1.07924 D48 3.08365 -0.00009 -0.00051 0.00494 0.00444 3.08809 D49 1.02927 -0.00002 -0.00025 0.00462 0.00437 1.03365 D50 3.08595 -0.00010 -0.00025 0.00076 0.00052 3.08646 D51 0.96871 -0.00008 -0.00044 0.00234 0.00191 0.97061 D52 -1.08567 0.00000 -0.00018 0.00201 0.00183 -1.08383 D53 -1.15685 -0.00037 -0.00119 -0.00819 -0.00940 -1.16625 D54 3.04205 -0.00020 -0.00074 -0.00917 -0.00993 3.03212 D55 0.94870 -0.00014 -0.00077 -0.00943 -0.01020 0.93850 D56 0.88743 -0.00015 -0.00082 -0.00902 -0.00985 0.87758 D57 -1.19686 0.00002 -0.00037 -0.01001 -0.01038 -1.20724 D58 2.99298 0.00008 -0.00040 -0.01026 -0.01065 2.98233 D59 3.00355 -0.00016 -0.00094 -0.00581 -0.00676 2.99680 D60 0.91927 0.00001 -0.00049 -0.00679 -0.00729 0.91198 D61 -1.17408 0.00007 -0.00052 -0.00704 -0.00756 -1.18164 D62 0.23635 0.00040 0.00154 0.01099 0.01254 0.24889 D63 -2.80764 -0.00045 -0.00080 -0.03451 -0.03538 -2.84302 D64 2.37220 0.00033 0.00096 0.01371 0.01471 2.38691 D65 -0.67179 -0.00051 -0.00138 -0.03179 -0.03321 -0.70500 D66 -1.88649 0.00037 0.00163 0.01027 0.01192 -1.87457 D67 1.35270 -0.00048 -0.00071 -0.03523 -0.03600 1.31671 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.040625 0.001800 NO RMS Displacement 0.006816 0.001200 NO Predicted change in Energy=-8.146295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011390 0.004659 0.028686 2 7 0 -0.066814 -0.121638 1.510179 3 6 0 1.302905 -0.002679 2.071953 4 6 0 2.047030 1.280406 1.591972 5 6 0 1.019950 2.161421 0.857894 6 6 0 0.545821 1.408716 -0.404975 7 1 0 1.373239 1.304404 -1.116924 8 1 0 -0.240992 1.984336 -0.908447 9 6 0 -0.193035 2.351255 1.792295 10 6 0 -0.882000 0.997290 1.964411 11 8 0 -2.004809 0.852106 2.380728 12 1 0 -0.930959 3.057921 1.394489 13 1 0 0.114845 2.736505 2.774876 14 1 0 1.454830 3.131321 0.590437 15 1 0 2.875493 1.029038 0.918414 16 1 0 2.478077 1.818923 2.444751 17 1 0 1.842786 -0.911525 1.783494 18 1 0 1.211192 -0.024678 3.163260 19 1 0 0.670354 -0.799097 -0.318671 20 1 0 -0.984097 -0.192784 -0.380649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.488922 0.000000 3 C 2.417230 1.485217 0.000000 4 C 2.866221 2.537864 1.558977 0.000000 5 C 2.521190 2.611300 2.497465 1.539465 0.000000 6 C 1.563667 2.526880 2.949641 2.501577 1.544733 7 H 2.203723 3.317985 3.447079 2.791539 2.181559 8 H 2.204776 3.211732 3.900594 3.461598 2.177451 9 C 2.942553 2.492132 2.803043 2.490931 1.542878 10 C 2.351700 1.457002 2.405268 2.966156 2.489376 11 O 3.211749 2.337062 3.430302 4.150057 3.630770 12 H 3.475032 3.296927 3.849205 3.473756 2.213073 13 H 3.874951 3.130725 3.067363 2.693107 2.196532 14 H 3.489283 3.707165 3.469860 2.186244 1.096067 15 H 3.169235 3.214251 2.206383 1.096913 2.174625 16 H 3.900444 3.334017 2.199601 1.096829 2.182098 17 H 2.696805 2.084513 1.095756 2.209741 3.313124 18 H 3.356477 2.091740 1.095375 2.206992 3.182815 19 H 1.095862 2.084961 2.597977 3.141676 3.204869 20 H 1.094318 2.102784 3.358834 3.905029 3.330536 6 7 8 9 10 6 C 0.000000 7 H 1.096528 0.000000 8 H 1.097222 1.763948 0.000000 9 C 2.502455 3.465930 2.725975 0.000000 10 C 2.796772 3.830803 3.104588 1.528894 0.000000 11 O 3.817810 4.883580 3.900214 2.424093 1.206274 12 H 2.852863 3.832930 2.632898 1.096431 2.138553 13 H 3.472781 4.333656 3.776141 1.099396 2.162272 14 H 2.187352 2.501872 2.537329 2.183672 3.450025 15 H 2.706083 2.544640 3.736642 3.453663 3.900496 16 H 3.467393 3.764429 4.320258 2.800698 3.492267 17 H 3.443114 3.680115 4.469305 3.845826 3.331781 18 H 3.902517 4.484718 4.766946 3.081632 2.619755 19 H 2.213006 2.357111 2.987622 3.889259 3.293824 20 H 2.214959 2.888028 2.360218 3.437964 2.631730 11 12 13 14 15 11 O 0.000000 12 H 2.644133 0.000000 13 H 2.863432 1.761387 0.000000 14 H 4.513210 2.518706 2.592916 0.000000 15 H 5.097746 4.339596 3.739394 2.558407 0.000000 16 H 4.586404 3.776201 2.556521 2.491566 1.763962 17 H 4.274467 4.858136 4.156529 4.233025 2.362336 18 H 3.423999 4.149673 2.996156 4.079107 2.986561 19 H 4.143637 4.513946 4.730656 4.109753 3.120111 20 H 3.123916 3.704190 4.443618 4.235687 4.251687 16 17 18 19 20 16 H 0.000000 17 H 2.880313 0.000000 18 H 2.349493 1.757601 0.000000 19 H 4.214071 2.409635 3.607780 0.000000 20 H 4.900662 3.631992 4.172151 1.763140 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214286 1.235726 -1.028684 2 7 0 0.478021 1.053236 0.276804 3 6 0 -0.543742 0.830834 1.331512 4 6 0 -1.535701 -0.320311 0.983239 5 6 0 -0.988859 -1.038370 -0.263881 6 6 0 -1.008367 -0.044847 -1.446561 7 1 0 -2.041737 0.209982 -1.710347 8 1 0 -0.555949 -0.509910 -2.331395 9 6 0 0.477622 -1.425525 0.018992 10 6 0 1.299509 -0.141142 0.130261 11 8 0 2.502335 -0.093003 0.052878 12 1 0 0.916960 -2.040253 -0.775521 13 1 0 0.566833 -2.002896 0.950312 14 1 0 -1.583754 -1.929119 -0.496319 15 1 0 -2.540488 0.070500 0.781035 16 1 0 -1.625879 -1.019999 1.823083 17 1 0 -1.067038 1.783486 1.470422 18 1 0 -0.009484 0.626656 2.265710 19 1 0 -0.879593 2.098552 -0.911161 20 1 0 0.538246 1.506177 -1.775735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4884646 1.6844325 1.6481085 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.1409831745 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.21D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.026981 -0.002929 -0.001677 Ang= -3.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.326079775 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161008 -0.000590226 0.000803648 2 7 0.000087289 0.001774272 -0.001495706 3 6 -0.001209862 -0.000276306 0.000361355 4 6 0.000317122 -0.000193443 0.000199430 5 6 0.000054909 -0.000015356 0.000007262 6 6 0.000029029 -0.000149599 -0.000213357 7 1 -0.000108803 0.000359473 -0.000028224 8 1 0.000196479 0.000061617 -0.000160743 9 6 -0.000869789 0.000618155 -0.000990983 10 6 0.002021532 -0.002007646 0.003025858 11 8 -0.000566741 0.000041459 -0.000726400 12 1 0.000370856 0.000259956 -0.000111526 13 1 -0.000185437 -0.000204498 -0.000167842 14 1 -0.000060894 -0.000472319 -0.000024432 15 1 0.000037712 0.000055465 0.000220853 16 1 0.000130350 0.000066577 -0.000208200 17 1 -0.000283426 0.000303938 -0.000054675 18 1 0.000108564 0.000029163 -0.000311614 19 1 -0.000213823 0.000253045 -0.000127721 20 1 0.000305942 0.000086271 0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025858 RMS 0.000706727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191597 RMS 0.000248767 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.36D-06 DEPred=-8.15D-05 R= 4.12D-02 Trust test= 4.12D-02 RLast= 1.07D-01 DXMaxT set to 3.04D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00316 0.00644 0.00898 0.01913 0.02207 Eigenvalues --- 0.02442 0.03577 0.03734 0.04311 0.04376 Eigenvalues --- 0.04730 0.04846 0.05052 0.05217 0.05531 Eigenvalues --- 0.05563 0.06228 0.07451 0.07632 0.07823 Eigenvalues --- 0.08133 0.08507 0.08727 0.08917 0.09267 Eigenvalues --- 0.09593 0.09894 0.09955 0.12195 0.13253 Eigenvalues --- 0.17772 0.19361 0.22750 0.25009 0.25618 Eigenvalues --- 0.26379 0.26731 0.27097 0.27654 0.31741 Eigenvalues --- 0.31820 0.31967 0.31972 0.31974 0.31977 Eigenvalues --- 0.31982 0.32029 0.32050 0.32122 0.32177 Eigenvalues --- 0.33745 0.35029 0.40081 1.01309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.41079712D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52469 0.46273 0.01257 Iteration 1 RMS(Cart)= 0.00392167 RMS(Int)= 0.00002246 Iteration 2 RMS(Cart)= 0.00001973 RMS(Int)= 0.00001748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81366 -0.00044 -0.00288 0.00049 -0.00240 2.81126 R2 2.95490 0.00006 0.00202 -0.00159 0.00044 2.95534 R3 2.07088 -0.00027 -0.00070 0.00005 -0.00065 2.07023 R4 2.06796 -0.00030 -0.00089 0.00023 -0.00066 2.06730 R5 2.80665 -0.00092 -0.00299 -0.00015 -0.00314 2.80352 R6 2.75334 -0.00119 -0.00474 -0.00003 -0.00479 2.74854 R7 2.94604 0.00003 0.00097 -0.00077 0.00021 2.94625 R8 2.07068 -0.00038 -0.00075 -0.00010 -0.00085 2.06983 R9 2.06996 -0.00032 -0.00084 0.00019 -0.00066 2.06930 R10 2.90917 0.00009 0.00061 0.00019 0.00080 2.90996 R11 2.07286 -0.00012 -0.00067 0.00051 -0.00016 2.07270 R12 2.07271 -0.00008 -0.00075 0.00063 -0.00012 2.07258 R13 2.91912 -0.00006 -0.00038 0.00008 -0.00029 2.91884 R14 2.91562 0.00007 0.00109 0.00006 0.00117 2.91678 R15 2.07127 -0.00044 -0.00077 -0.00027 -0.00104 2.07023 R16 2.07214 -0.00010 -0.00069 0.00054 -0.00016 2.07198 R17 2.07345 -0.00003 -0.00059 0.00058 -0.00001 2.07344 R18 2.88919 0.00043 0.00401 -0.00157 0.00243 2.89162 R19 2.07195 -0.00004 -0.00080 0.00054 -0.00027 2.07169 R20 2.07756 -0.00028 -0.00108 0.00058 -0.00050 2.07706 R21 2.27953 0.00027 0.00061 -0.00013 0.00048 2.28001 A1 1.94988 0.00010 0.00047 -0.00130 -0.00085 1.94903 A2 1.85955 0.00010 0.00154 -0.00051 0.00104 1.86059 A3 1.88505 0.00003 0.00103 0.00068 0.00171 1.88675 A4 1.94459 -0.00014 -0.00114 -0.00003 -0.00116 1.94343 A5 1.94893 -0.00006 -0.00155 0.00141 -0.00014 1.94879 A6 1.87142 -0.00002 -0.00019 -0.00027 -0.00046 1.87096 A7 1.89771 0.00011 0.00140 0.00249 0.00389 1.90160 A8 1.84881 0.00044 0.00346 0.00163 0.00508 1.85389 A9 1.91405 -0.00016 -0.00150 0.00091 -0.00061 1.91344 A10 1.97106 0.00030 -0.00010 -0.00136 -0.00144 1.96962 A11 1.86333 -0.00013 0.00137 -0.00117 0.00019 1.86352 A12 1.87341 -0.00007 0.00026 0.00134 0.00161 1.87501 A13 1.94595 -0.00021 0.00023 -0.00049 -0.00025 1.94570 A14 1.94253 0.00003 -0.00158 0.00131 -0.00028 1.94225 A15 1.86175 0.00008 -0.00008 0.00043 0.00036 1.86211 A16 1.87483 -0.00037 -0.00119 -0.00007 -0.00126 1.87357 A17 1.94008 0.00008 -0.00026 0.00037 0.00011 1.94020 A18 1.93082 0.00025 0.00079 0.00115 0.00194 1.93275 A19 1.92009 0.00011 -0.00016 0.00036 0.00021 1.92029 A20 1.93045 0.00011 0.00138 -0.00094 0.00044 1.93089 A21 1.86828 -0.00017 -0.00052 -0.00087 -0.00139 1.86689 A22 1.89204 0.00017 -0.00036 0.00173 0.00137 1.89341 A23 1.88194 -0.00011 0.00169 0.00047 0.00216 1.88410 A24 1.93699 0.00000 0.00030 -0.00168 -0.00138 1.93560 A25 1.88995 0.00003 -0.00040 0.00031 -0.00010 1.88985 A26 1.93208 -0.00017 -0.00082 -0.00103 -0.00185 1.93023 A27 1.92926 0.00010 -0.00037 0.00032 -0.00005 1.92921 A28 1.89200 -0.00023 -0.00170 0.00000 -0.00170 1.89030 A29 1.93109 0.00026 0.00139 0.00123 0.00263 1.93371 A30 1.93182 0.00013 0.00012 0.00072 0.00084 1.93266 A31 1.92362 -0.00004 0.00010 -0.00025 -0.00015 1.92347 A32 1.91729 0.00007 0.00049 -0.00037 0.00012 1.91741 A33 1.86825 -0.00018 -0.00035 -0.00135 -0.00170 1.86655 A34 1.88967 -0.00016 -0.00078 0.00021 -0.00062 1.88905 A35 1.97001 -0.00018 -0.00082 -0.00068 -0.00150 1.96851 A36 1.94359 0.00010 -0.00031 -0.00032 -0.00061 1.94298 A37 1.88424 0.00051 0.00057 0.00227 0.00286 1.88709 A38 1.91337 -0.00024 0.00092 -0.00098 -0.00005 1.91331 A39 1.86178 -0.00002 0.00052 -0.00044 0.00007 1.86185 A40 1.97455 0.00004 -0.00036 -0.00087 -0.00122 1.97334 A41 2.13643 -0.00004 0.00062 -0.00019 0.00055 2.13697 A42 2.17109 -0.00003 -0.00174 0.00106 -0.00057 2.17053 D1 -1.09747 -0.00001 -0.00086 0.00283 0.00198 -1.09549 D2 0.95848 0.00010 -0.00004 0.00601 0.00597 0.96445 D3 1.03001 -0.00006 -0.00096 0.00168 0.00072 1.03073 D4 3.08596 0.00005 -0.00014 0.00486 0.00471 3.09067 D5 3.03575 -0.00001 0.00009 0.00144 0.00153 3.03728 D6 -1.19149 0.00009 0.00091 0.00461 0.00552 -1.18597 D7 0.14028 0.00001 0.00111 -0.00725 -0.00613 0.13415 D8 2.25152 -0.00002 0.00099 -0.00679 -0.00580 2.24572 D9 -1.96361 0.00000 0.00152 -0.00723 -0.00571 -1.96932 D10 -1.93746 -0.00008 -0.00039 -0.00571 -0.00610 -1.94356 D11 0.17378 -0.00012 -0.00051 -0.00525 -0.00576 0.16802 D12 2.24184 -0.00010 0.00001 -0.00569 -0.00568 2.23616 D13 2.25356 0.00008 0.00167 -0.00630 -0.00463 2.24892 D14 -1.91839 0.00004 0.00155 -0.00584 -0.00430 -1.92269 D15 0.14967 0.00006 0.00207 -0.00628 -0.00421 0.14546 D16 0.92292 -0.00002 -0.00279 0.00565 0.00286 0.92578 D17 -1.22182 0.00015 -0.00398 0.00794 0.00396 -1.21786 D18 3.07043 0.00015 -0.00467 0.00737 0.00270 3.07313 D19 -1.09120 -0.00052 -0.00689 0.00182 -0.00505 -1.09625 D20 3.04725 -0.00035 -0.00808 0.00411 -0.00395 3.04330 D21 1.05632 -0.00035 -0.00877 0.00354 -0.00521 1.05111 D22 -1.20218 0.00038 0.00383 0.00349 0.00733 -1.19486 D23 1.89085 -0.00047 -0.01823 0.00351 -0.01469 1.87616 D24 0.84283 0.00068 0.00662 0.00777 0.01440 0.85722 D25 -2.34733 -0.00017 -0.01544 0.00779 -0.00762 -2.35495 D26 0.16722 -0.00002 0.00444 -0.00753 -0.00309 0.16414 D27 -1.93417 0.00004 0.00554 -0.00815 -0.00261 -1.93678 D28 2.27582 0.00003 0.00585 -0.00804 -0.00219 2.27362 D29 2.26527 -0.00013 0.00631 -0.01035 -0.00404 2.26123 D30 0.16388 -0.00008 0.00741 -0.01097 -0.00356 0.16032 D31 -1.90932 -0.00008 0.00772 -0.01086 -0.00314 -1.91247 D32 -1.94140 -0.00015 0.00531 -0.00926 -0.00394 -1.94534 D33 2.24039 -0.00010 0.00641 -0.00988 -0.00346 2.23693 D34 0.16720 -0.00010 0.00672 -0.00977 -0.00305 0.16415 D35 -1.12499 0.00000 -0.00350 0.00371 0.00022 -1.12477 D36 0.91748 0.00007 -0.00325 0.00525 0.00199 0.91947 D37 3.03281 0.00011 -0.00244 0.00492 0.00248 3.03529 D38 0.98902 -0.00006 -0.00463 0.00433 -0.00030 0.98872 D39 3.03149 0.00001 -0.00439 0.00587 0.00147 3.03296 D40 -1.13636 0.00005 -0.00358 0.00554 0.00196 -1.13440 D41 3.04937 -0.00013 -0.00452 0.00290 -0.00162 3.04775 D42 -1.19135 -0.00007 -0.00428 0.00444 0.00016 -1.19119 D43 0.92398 -0.00002 -0.00347 0.00411 0.00065 0.92463 D44 0.95807 0.00001 0.00009 0.00426 0.00435 0.96242 D45 -1.15778 -0.00014 -0.00060 0.00289 0.00229 -1.15549 D46 3.07096 0.00006 -0.00053 0.00492 0.00440 3.07535 D47 -1.07924 0.00004 -0.00150 0.00261 0.00111 -1.07813 D48 3.08809 -0.00011 -0.00219 0.00124 -0.00095 3.08715 D49 1.03365 0.00009 -0.00212 0.00327 0.00116 1.03480 D50 3.08646 0.00000 -0.00028 0.00265 0.00238 3.08884 D51 0.97061 -0.00014 -0.00097 0.00129 0.00032 0.97093 D52 -1.08383 0.00006 -0.00090 0.00332 0.00242 -1.08142 D53 -1.16625 0.00026 0.00429 0.00341 0.00770 -1.15854 D54 3.03212 -0.00016 0.00461 0.00085 0.00548 3.03760 D55 0.93850 -0.00008 0.00473 0.00213 0.00686 0.94537 D56 0.87758 0.00041 0.00456 0.00586 0.01043 0.88800 D57 -1.20724 -0.00001 0.00488 0.00331 0.00820 -1.19904 D58 2.98233 0.00008 0.00500 0.00458 0.00959 2.99191 D59 2.99680 0.00028 0.00307 0.00498 0.00806 3.00485 D60 0.91198 -0.00014 0.00339 0.00243 0.00583 0.91781 D61 -1.18164 -0.00006 0.00351 0.00370 0.00721 -1.17442 D62 0.24889 -0.00057 -0.00573 -0.00883 -0.01456 0.23433 D63 -2.84302 0.00030 0.01669 -0.00881 0.00792 -2.83510 D64 2.38691 -0.00058 -0.00685 -0.00817 -0.01503 2.37188 D65 -0.70500 0.00029 0.01558 -0.00815 0.00745 -0.69755 D66 -1.87457 -0.00045 -0.00542 -0.00797 -0.01339 -1.88796 D67 1.31671 0.00042 0.01700 -0.00795 0.00908 1.32579 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.015963 0.001800 NO RMS Displacement 0.003924 0.001200 NO Predicted change in Energy=-4.534975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008533 0.006296 0.029601 2 7 0 -0.064491 -0.119274 1.510147 3 6 0 1.303860 -0.003867 2.071607 4 6 0 2.047976 1.280222 1.593948 5 6 0 1.019928 2.159988 0.858841 6 6 0 0.547259 1.408621 -0.405185 7 1 0 1.375795 1.304130 -1.115678 8 1 0 -0.236702 1.986210 -0.910832 9 6 0 -0.195284 2.351499 1.791021 10 6 0 -0.877996 0.994165 1.972680 11 8 0 -2.003535 0.847322 2.381710 12 1 0 -0.934054 3.053407 1.386797 13 1 0 0.110544 2.744952 2.770694 14 1 0 1.455246 3.128953 0.590951 15 1 0 2.877496 1.030154 0.921347 16 1 0 2.478609 1.819342 2.446471 17 1 0 1.842806 -0.911677 1.779864 18 1 0 1.213885 -0.028453 3.162655 19 1 0 0.663563 -0.798828 -0.320928 20 1 0 -0.988233 -0.187264 -0.377535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.487655 0.000000 3 C 2.418216 1.483557 0.000000 4 C 2.868693 2.535375 1.559087 0.000000 5 C 2.519712 2.606761 2.496735 1.539887 0.000000 6 C 1.563899 2.525312 2.949927 2.503032 1.544581 7 H 2.205775 3.315940 3.445985 2.791857 2.181251 8 H 2.205587 3.213076 3.902394 3.462960 2.177398 9 C 2.940088 2.490124 2.806049 2.493730 1.543495 10 C 2.353162 1.454467 2.401322 2.964216 2.490361 11 O 3.207516 2.335343 3.429220 4.150026 3.630916 12 H 3.466315 3.292000 3.850214 3.475571 2.212460 13 H 3.876111 3.134232 3.077131 2.698853 2.196439 14 H 3.486987 3.702094 3.468403 2.185208 1.095518 15 H 3.174027 3.212967 2.206496 1.096827 2.175084 16 H 3.902522 3.332011 2.201056 1.096764 2.182741 17 H 2.696416 2.082890 1.095306 2.209317 3.310670 18 H 3.357099 2.091238 1.095028 2.206622 3.183466 19 H 1.095518 2.084392 2.601186 3.147348 3.205221 20 H 1.093968 2.102680 3.359408 3.906254 3.327300 6 7 8 9 10 6 C 0.000000 7 H 1.096444 0.000000 8 H 1.097215 1.762765 0.000000 9 C 2.502741 3.466146 2.726749 0.000000 10 C 2.803100 3.835831 3.116096 1.530180 0.000000 11 O 3.819476 4.884697 3.906354 2.425125 1.206527 12 H 2.847948 3.828544 2.627605 1.096290 2.141701 13 H 3.473141 4.333672 3.774904 1.099134 2.163168 14 H 2.185468 2.499774 2.534542 2.183771 3.451161 15 H 2.707939 2.545513 3.737533 3.456048 3.900040 16 H 3.468538 3.764379 4.321140 2.804018 3.488867 17 H 3.440446 3.675876 4.467880 3.847370 3.327487 18 H 3.903724 4.483985 4.770364 3.087282 2.614909 19 H 2.212116 2.358248 2.985783 3.888767 3.294216 20 H 2.214802 2.890976 2.360761 3.431722 2.632762 11 12 13 14 15 11 O 0.000000 12 H 2.645838 0.000000 13 H 2.867340 1.761107 0.000000 14 H 4.513959 2.519491 2.589780 0.000000 15 H 5.098093 4.340289 3.743880 2.556738 0.000000 16 H 4.586789 3.780489 2.563125 2.491046 1.762933 17 H 4.272077 4.856681 4.165743 4.229705 2.361851 18 H 3.424712 4.155139 3.010444 4.079354 2.985249 19 H 4.138536 4.506486 4.735223 4.109227 3.128885 20 H 3.116832 3.690224 4.440331 4.231530 4.255944 16 17 18 19 20 16 H 0.000000 17 H 2.882200 0.000000 18 H 2.350913 1.757196 0.000000 19 H 4.219918 2.411779 3.609942 0.000000 20 H 4.901068 3.632344 4.172228 1.762284 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210234 1.218456 -1.048455 2 7 0 0.477790 1.053696 0.260206 3 6 0 -0.541946 0.852266 1.318746 4 6 0 -1.535337 -0.303627 0.990360 5 6 0 -0.990299 -1.039646 -0.247566 6 6 0 -1.011096 -0.064810 -1.445479 7 1 0 -2.044660 0.187785 -1.710302 8 1 0 -0.563955 -0.545201 -2.324780 9 6 0 0.476713 -1.426361 0.036519 10 6 0 1.299500 -0.140350 0.139705 11 8 0 2.501969 -0.092459 0.053190 12 1 0 0.912840 -2.047673 -0.754440 13 1 0 0.565655 -1.997521 0.971377 14 1 0 -1.587429 -1.931700 -0.466280 15 1 0 -2.540319 0.084445 0.784349 16 1 0 -1.625746 -0.991168 1.840068 17 1 0 -1.064073 1.807390 1.440475 18 1 0 -0.008625 0.663653 2.256339 19 1 0 -0.871555 2.085984 -0.947411 20 1 0 0.543778 1.472232 -1.799341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4891914 1.6839208 1.6488412 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.1954493371 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.21D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007476 -0.000191 0.000611 Ang= 0.86 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -403.326134226 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182110 -0.000013741 0.000370902 2 7 0.000015701 0.000347361 -0.000246467 3 6 -0.000415058 -0.000143167 0.000052148 4 6 0.000047749 -0.000052780 0.000023571 5 6 0.000002593 0.000084574 -0.000019157 6 6 -0.000087089 -0.000114087 -0.000019775 7 1 -0.000011134 0.000098961 0.000021829 8 1 0.000092390 0.000036664 -0.000052700 9 6 0.000021346 0.000036784 -0.000030481 10 6 0.000181476 -0.000425041 -0.000140607 11 8 0.000002294 -0.000005178 0.000196908 12 1 0.000111817 0.000029209 -0.000054595 13 1 -0.000058500 0.000016748 -0.000041823 14 1 0.000000963 -0.000053851 0.000002874 15 1 0.000006911 0.000032446 0.000090139 16 1 -0.000020488 0.000066654 -0.000077224 17 1 -0.000035200 0.000054192 -0.000043716 18 1 -0.000007590 -0.000041186 -0.000103002 19 1 -0.000079320 0.000008493 -0.000024820 20 1 0.000049027 0.000036945 0.000095996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425041 RMS 0.000126710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335511 RMS 0.000068038 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.45D-05 DEPred=-4.53D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 5.1069D-01 1.5560D-01 Trust test= 1.20D+00 RLast= 5.19D-02 DXMaxT set to 3.04D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00258 0.00648 0.00860 0.02034 0.02223 Eigenvalues --- 0.02437 0.03629 0.03763 0.04311 0.04414 Eigenvalues --- 0.04806 0.04902 0.05073 0.05300 0.05567 Eigenvalues --- 0.05586 0.06276 0.07441 0.07581 0.07829 Eigenvalues --- 0.08124 0.08626 0.08721 0.08889 0.09215 Eigenvalues --- 0.09613 0.09921 0.10030 0.12186 0.13190 Eigenvalues --- 0.17774 0.19387 0.23647 0.25058 0.25591 Eigenvalues --- 0.26379 0.26820 0.27375 0.28372 0.31601 Eigenvalues --- 0.31856 0.31967 0.31973 0.31976 0.31977 Eigenvalues --- 0.32023 0.32040 0.32052 0.32090 0.32233 Eigenvalues --- 0.33793 0.34863 0.40195 1.01538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.76976471D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28843 -0.17663 -0.11972 0.00792 Iteration 1 RMS(Cart)= 0.00593074 RMS(Int)= 0.00001834 Iteration 2 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81126 -0.00033 -0.00012 -0.00079 -0.00091 2.81035 R2 2.95534 0.00001 -0.00029 -0.00044 -0.00073 2.95461 R3 2.07023 -0.00004 -0.00005 0.00002 -0.00003 2.07020 R4 2.06730 -0.00009 -0.00001 -0.00016 -0.00017 2.06713 R5 2.80352 -0.00034 -0.00028 -0.00098 -0.00125 2.80227 R6 2.74854 -0.00033 -0.00044 -0.00012 -0.00056 2.74799 R7 2.94625 0.00010 -0.00015 0.00029 0.00014 2.94639 R8 2.06983 -0.00005 -0.00010 0.00002 -0.00008 2.06975 R9 2.06930 -0.00010 -0.00002 -0.00025 -0.00026 2.06904 R10 2.90996 -0.00005 0.00008 0.00002 0.00010 2.91006 R11 2.07270 -0.00005 0.00010 -0.00013 -0.00003 2.07267 R12 2.07258 -0.00004 0.00012 -0.00005 0.00008 2.07266 R13 2.91884 -0.00006 0.00002 -0.00032 -0.00030 2.91853 R14 2.91678 -0.00010 0.00011 -0.00048 -0.00038 2.91640 R15 2.07023 -0.00005 -0.00015 0.00008 -0.00008 2.07015 R16 2.07198 -0.00004 0.00010 -0.00004 0.00006 2.07204 R17 2.07344 -0.00002 0.00012 0.00001 0.00013 2.07356 R18 2.89162 0.00014 -0.00015 0.00019 0.00005 2.89167 R19 2.07169 -0.00004 0.00009 0.00001 0.00009 2.07178 R20 2.07706 -0.00005 0.00009 -0.00007 0.00002 2.07708 R21 2.28001 0.00006 0.00001 -0.00003 -0.00002 2.27999 A1 1.94903 0.00012 -0.00040 0.00097 0.00055 1.94959 A2 1.86059 -0.00002 -0.00002 0.00025 0.00023 1.86082 A3 1.88675 -0.00009 0.00032 -0.00148 -0.00116 1.88559 A4 1.94343 -0.00001 -0.00009 0.00039 0.00030 1.94374 A5 1.94879 -0.00002 0.00029 -0.00003 0.00027 1.94906 A6 1.87096 0.00001 -0.00009 -0.00019 -0.00027 1.87069 A7 1.90160 0.00000 0.00089 -0.00033 0.00055 1.90215 A8 1.85389 0.00005 0.00067 0.00090 0.00157 1.85546 A9 1.91344 -0.00001 0.00021 -0.00027 -0.00007 1.91337 A10 1.96962 0.00006 -0.00040 0.00022 -0.00020 1.96942 A11 1.86352 0.00000 -0.00024 -0.00027 -0.00050 1.86302 A12 1.87501 -0.00006 0.00046 -0.00046 0.00001 1.87503 A13 1.94570 -0.00006 -0.00015 -0.00016 -0.00031 1.94539 A14 1.94225 0.00004 0.00025 0.00043 0.00068 1.94293 A15 1.86211 0.00002 0.00011 0.00020 0.00031 1.86242 A16 1.87357 -0.00006 -0.00017 0.00076 0.00058 1.87415 A17 1.94020 0.00001 0.00011 0.00009 0.00020 1.94039 A18 1.93275 0.00009 0.00041 0.00062 0.00104 1.93379 A19 1.92029 0.00003 0.00012 0.00016 0.00028 1.92058 A20 1.93089 -0.00003 -0.00016 -0.00125 -0.00141 1.92949 A21 1.86689 -0.00003 -0.00030 -0.00040 -0.00071 1.86618 A22 1.89341 0.00001 0.00049 0.00042 0.00091 1.89433 A23 1.88410 -0.00006 0.00024 -0.00046 -0.00022 1.88388 A24 1.93560 0.00002 -0.00049 0.00015 -0.00034 1.93527 A25 1.88985 0.00001 0.00011 -0.00033 -0.00023 1.88962 A26 1.93023 -0.00001 -0.00037 0.00003 -0.00034 1.92989 A27 1.92921 0.00003 0.00005 0.00017 0.00023 1.92944 A28 1.89030 -0.00010 -0.00013 0.00006 -0.00008 1.89022 A29 1.93371 0.00008 0.00048 0.00062 0.00111 1.93482 A30 1.93266 0.00007 0.00023 0.00062 0.00085 1.93351 A31 1.92347 -0.00001 -0.00008 -0.00044 -0.00052 1.92295 A32 1.91741 0.00001 -0.00006 -0.00027 -0.00032 1.91709 A33 1.86655 -0.00005 -0.00044 -0.00060 -0.00105 1.86550 A34 1.88905 -0.00002 -0.00009 0.00097 0.00086 1.88991 A35 1.96851 -0.00005 -0.00026 -0.00080 -0.00106 1.96745 A36 1.94298 0.00001 -0.00011 0.00000 -0.00011 1.94287 A37 1.88709 0.00008 0.00070 0.00087 0.00158 1.88867 A38 1.91331 -0.00001 -0.00013 -0.00064 -0.00077 1.91254 A39 1.86185 -0.00001 -0.00008 -0.00040 -0.00048 1.86136 A40 1.97334 0.00001 -0.00029 0.00038 0.00006 1.97339 A41 2.13697 0.00001 0.00007 -0.00013 -0.00008 2.13689 A42 2.17053 -0.00002 0.00024 -0.00005 0.00016 2.17069 D1 -1.09549 -0.00002 0.00072 0.00264 0.00336 -1.09213 D2 0.96445 -0.00001 0.00178 0.00263 0.00441 0.96886 D3 1.03073 0.00003 0.00036 0.00386 0.00422 1.03495 D4 3.09067 0.00004 0.00141 0.00386 0.00527 3.09593 D5 3.03728 -0.00002 0.00040 0.00306 0.00346 3.04073 D6 -1.18597 0.00000 0.00145 0.00306 0.00451 -1.18146 D7 0.13415 0.00002 -0.00196 -0.00514 -0.00710 0.12704 D8 2.24572 0.00000 -0.00185 -0.00527 -0.00712 2.23860 D9 -1.96932 0.00003 -0.00195 -0.00523 -0.00718 -1.97649 D10 -1.94356 -0.00003 -0.00161 -0.00637 -0.00797 -1.95153 D11 0.16802 -0.00005 -0.00149 -0.00650 -0.00799 0.16003 D12 2.23616 -0.00002 -0.00159 -0.00646 -0.00805 2.22812 D13 2.24892 -0.00002 -0.00164 -0.00638 -0.00802 2.24091 D14 -1.92269 -0.00004 -0.00152 -0.00651 -0.00803 -1.93072 D15 0.14546 -0.00002 -0.00162 -0.00647 -0.00809 0.13737 D16 0.92578 -0.00001 0.00140 0.00431 0.00570 0.93148 D17 -1.21786 0.00003 0.00201 0.00456 0.00657 -1.21130 D18 3.07313 0.00004 0.00178 0.00467 0.00645 3.07958 D19 -1.09625 -0.00007 -0.00002 0.00357 0.00356 -1.09269 D20 3.04330 -0.00003 0.00059 0.00382 0.00442 3.04772 D21 1.05111 -0.00002 0.00036 0.00394 0.00430 1.05541 D22 -1.19486 0.00007 0.00099 0.00569 0.00668 -1.18818 D23 1.87616 0.00008 0.00012 0.00864 0.00876 1.88492 D24 0.85722 0.00009 0.00251 0.00565 0.00816 0.86538 D25 -2.35495 0.00010 0.00164 0.00861 0.01024 -2.34471 D26 0.16414 -0.00002 -0.00174 -0.00715 -0.00889 0.15525 D27 -1.93678 -0.00002 -0.00184 -0.00788 -0.00971 -1.94649 D28 2.27362 -0.00004 -0.00180 -0.00783 -0.00963 2.26399 D29 2.26123 -0.00002 -0.00244 -0.00745 -0.00989 2.25134 D30 0.16032 -0.00002 -0.00254 -0.00818 -0.01072 0.14960 D31 -1.91247 -0.00005 -0.00250 -0.00813 -0.01064 -1.92310 D32 -1.94534 -0.00002 -0.00224 -0.00702 -0.00926 -1.95459 D33 2.23693 -0.00002 -0.00233 -0.00775 -0.01008 2.22685 D34 0.16415 -0.00004 -0.00229 -0.00771 -0.01000 0.15415 D35 -1.12477 0.00004 0.00074 0.00450 0.00525 -1.11952 D36 0.91947 0.00002 0.00127 0.00409 0.00535 0.92482 D37 3.03529 0.00003 0.00119 0.00410 0.00529 3.04058 D38 0.98872 0.00003 0.00084 0.00517 0.00601 0.99473 D39 3.03296 0.00001 0.00136 0.00476 0.00612 3.03908 D40 -1.13440 0.00002 0.00129 0.00477 0.00605 -1.12835 D41 3.04775 -0.00002 0.00044 0.00401 0.00445 3.05221 D42 -1.19119 -0.00003 0.00096 0.00359 0.00456 -1.18663 D43 0.92463 -0.00003 0.00089 0.00360 0.00449 0.92912 D44 0.96242 -0.00002 0.00125 0.00225 0.00350 0.96592 D45 -1.15549 -0.00006 0.00079 0.00172 0.00251 -1.15298 D46 3.07535 0.00000 0.00141 0.00288 0.00429 3.07964 D47 -1.07813 0.00003 0.00063 0.00275 0.00339 -1.07474 D48 3.08715 0.00000 0.00018 0.00221 0.00239 3.08954 D49 1.03480 0.00006 0.00080 0.00338 0.00418 1.03898 D50 3.08884 0.00000 0.00072 0.00274 0.00346 3.09229 D51 0.97093 -0.00003 0.00026 0.00220 0.00247 0.97340 D52 -1.08142 0.00003 0.00089 0.00337 0.00425 -1.07716 D53 -1.15854 0.00003 0.00106 0.00448 0.00554 -1.15300 D54 3.03760 -0.00003 0.00040 0.00324 0.00365 3.04125 D55 0.94537 0.00001 0.00077 0.00431 0.00508 0.95045 D56 0.88800 0.00002 0.00183 0.00455 0.00638 0.89439 D57 -1.19904 -0.00004 0.00117 0.00332 0.00449 -1.19455 D58 2.99191 0.00000 0.00154 0.00439 0.00592 2.99783 D59 3.00485 0.00003 0.00148 0.00448 0.00596 3.01081 D60 0.91781 -0.00003 0.00082 0.00324 0.00406 0.92187 D61 -1.17442 0.00001 0.00119 0.00431 0.00550 -1.16893 D62 0.23433 -0.00004 -0.00265 -0.00796 -0.01061 0.22372 D63 -2.83510 -0.00006 -0.00175 -0.01098 -0.01273 -2.84783 D64 2.37188 -0.00007 -0.00260 -0.00784 -0.01043 2.36145 D65 -0.69755 -0.00008 -0.00169 -0.01085 -0.01255 -0.71010 D66 -1.88796 -0.00003 -0.00238 -0.00817 -0.01054 -1.89851 D67 1.32579 -0.00005 -0.00147 -0.01119 -0.01266 1.31313 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.029380 0.001800 NO RMS Displacement 0.005930 0.001200 NO Predicted change in Energy=-5.895262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005878 0.007686 0.029715 2 7 0 -0.064073 -0.118889 1.509839 3 6 0 1.304757 -0.006041 2.068899 4 6 0 2.046817 1.281582 1.597352 5 6 0 1.020062 2.159690 0.858357 6 6 0 0.550031 1.407250 -0.405819 7 1 0 1.381024 1.300178 -1.113097 8 1 0 -0.229850 1.986721 -0.915749 9 6 0 -0.197123 2.351952 1.787473 10 6 0 -0.875735 0.993602 1.976942 11 8 0 -1.996868 0.845011 2.397257 12 1 0 -0.936485 3.050215 1.377919 13 1 0 0.105880 2.751945 2.765386 14 1 0 1.455845 3.128304 0.590124 15 1 0 2.881216 1.035812 0.929246 16 1 0 2.470933 1.821886 2.452441 17 1 0 1.843498 -0.911424 1.769494 18 1 0 1.217164 -0.038113 3.159807 19 1 0 0.655419 -0.800683 -0.323495 20 1 0 -0.993184 -0.180785 -0.373917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.487173 0.000000 3 C 2.417756 1.482895 0.000000 4 C 2.871538 2.534726 1.559161 0.000000 5 C 2.519194 2.606089 2.497369 1.539939 0.000000 6 C 1.563512 2.525068 2.948089 2.503769 1.544422 7 H 2.206259 3.313888 3.440512 2.791086 2.180754 8 H 2.205912 3.216295 3.903107 3.463540 2.177074 9 C 2.937091 2.489947 2.809799 2.493412 1.543295 10 C 2.353925 1.454172 2.400476 2.961137 2.490991 11 O 3.212065 2.335018 3.425322 4.145097 3.632968 12 H 3.458711 3.289639 3.852443 3.475098 2.211573 13 H 3.876191 3.137988 3.086889 2.700650 2.196190 14 H 3.486362 3.701390 3.468965 2.184980 1.095476 15 H 3.183358 3.216388 2.206692 1.096809 2.175322 16 H 3.903514 3.328868 2.201906 1.096805 2.181798 17 H 2.692293 2.081913 1.095265 2.209129 3.307562 18 H 3.356604 2.090571 1.094889 2.207076 3.188395 19 H 1.095500 2.084137 2.603199 3.156180 3.208356 20 H 1.093876 2.101337 3.358335 3.907176 3.324076 6 7 8 9 10 6 C 0.000000 7 H 1.096474 0.000000 8 H 1.097283 1.762158 0.000000 9 C 2.502245 3.465556 2.727980 0.000000 10 C 2.807394 3.838657 3.125878 1.530204 0.000000 11 O 3.828843 4.892843 3.924521 2.425240 1.206517 12 H 2.844431 3.826047 2.625122 1.096340 2.142936 13 H 3.473042 4.333157 3.774790 1.099145 2.162633 14 H 2.185047 2.499721 2.532279 2.183729 3.452025 15 H 2.711972 2.547869 3.739916 3.456147 3.900529 16 H 3.468637 3.764724 4.320429 2.800299 3.480278 17 H 3.432389 3.662568 4.461900 3.848907 3.326618 18 H 3.904847 4.480578 4.775349 3.097728 2.616072 19 H 2.211979 2.358727 2.983972 3.888717 3.294829 20 H 2.214584 2.894218 2.361004 3.423459 2.630497 11 12 13 14 15 11 O 0.000000 12 H 2.650733 0.000000 13 H 2.862423 1.760839 0.000000 14 H 4.516678 2.519913 2.587628 0.000000 15 H 5.097761 4.339812 3.744197 2.554449 0.000000 16 H 4.573683 3.778080 2.560551 2.491055 1.762489 17 H 4.269375 4.855535 4.175092 4.226179 2.361060 18 H 3.419267 4.165465 3.029017 4.084903 2.982916 19 H 4.140703 4.500931 4.739657 4.112459 3.145831 20 H 3.120744 3.675800 4.434419 4.228143 4.264894 16 17 18 19 20 16 H 0.000000 17 H 2.886361 0.000000 18 H 2.351999 1.757253 0.000000 19 H 4.228449 2.409232 3.609773 0.000000 20 H 4.898887 3.629712 4.170515 1.762018 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215233 1.210440 -1.057637 2 7 0 0.479057 1.054964 0.248300 3 6 0 -0.534454 0.863213 1.313666 4 6 0 -1.526067 -0.299308 1.003455 5 6 0 -0.992338 -1.040727 -0.236240 6 6 0 -1.023823 -0.072289 -1.438894 7 1 0 -2.059832 0.180681 -1.693741 8 1 0 -0.588502 -0.559182 -2.320631 9 6 0 0.477042 -1.425943 0.036320 10 6 0 1.300218 -0.139763 0.134555 11 8 0 2.502960 -0.092822 0.051548 12 1 0 0.906280 -2.047657 -0.758153 13 1 0 0.573686 -1.997378 0.970258 14 1 0 -1.591529 -1.933678 -0.445228 15 1 0 -2.535398 0.082549 0.807428 16 1 0 -1.603707 -0.983265 1.857362 17 1 0 -1.058952 1.818170 1.425757 18 1 0 0.003910 0.687867 2.250789 19 1 0 -0.871664 2.082221 -0.961626 20 1 0 0.536569 1.453758 -1.814046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4887186 1.6835043 1.6484499 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.1884099110 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.21D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003161 -0.002627 0.000058 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.326149078 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088363 -0.000068824 0.000275507 2 7 -0.000136505 0.000077769 -0.000230988 3 6 -0.000193251 -0.000127942 0.000140270 4 6 0.000179099 0.000169371 -0.000059169 5 6 -0.000077138 -0.000059664 0.000008885 6 6 0.000030193 0.000171051 -0.000156750 7 1 0.000004661 -0.000011455 0.000050172 8 1 0.000047523 -0.000048099 0.000002986 9 6 0.000177121 0.000159911 0.000050705 10 6 0.000006939 -0.000295803 -0.000235245 11 8 0.000024040 0.000072895 0.000224141 12 1 0.000008175 -0.000046996 -0.000027471 13 1 -0.000086173 0.000003394 -0.000036037 14 1 0.000001540 -0.000021749 0.000025899 15 1 -0.000032594 -0.000011870 0.000041346 16 1 -0.000053259 -0.000015873 -0.000016676 17 1 0.000012605 0.000023038 -0.000006488 18 1 0.000053066 -0.000017260 -0.000004730 19 1 -0.000048921 0.000012106 -0.000011883 20 1 -0.000005486 0.000036001 -0.000034474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295803 RMS 0.000105080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148922 RMS 0.000040050 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.49D-05 DEPred=-5.90D-06 R= 2.52D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 5.1069D-01 1.7581D-01 Trust test= 2.52D+00 RLast= 5.86D-02 DXMaxT set to 3.04D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00081 0.00656 0.00771 0.01920 0.02237 Eigenvalues --- 0.02450 0.03641 0.03739 0.04312 0.04449 Eigenvalues --- 0.04792 0.05017 0.05264 0.05458 0.05569 Eigenvalues --- 0.05614 0.06262 0.07463 0.07724 0.07879 Eigenvalues --- 0.08130 0.08595 0.08791 0.09077 0.09221 Eigenvalues --- 0.09631 0.09983 0.10421 0.12131 0.13599 Eigenvalues --- 0.17788 0.19451 0.23993 0.25037 0.25873 Eigenvalues --- 0.26500 0.26870 0.27519 0.28695 0.31886 Eigenvalues --- 0.31957 0.31970 0.31975 0.31976 0.31998 Eigenvalues --- 0.32046 0.32063 0.32107 0.32186 0.33294 Eigenvalues --- 0.33815 0.36463 0.40222 1.01584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.21669078D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.59845 -1.38643 -0.07357 -0.13196 -0.00649 Iteration 1 RMS(Cart)= 0.01690845 RMS(Int)= 0.00015097 Iteration 2 RMS(Cart)= 0.00017829 RMS(Int)= 0.00004360 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81035 -0.00014 -0.00110 0.00009 -0.00101 2.80934 R2 2.95461 0.00010 -0.00168 0.00042 -0.00127 2.95334 R3 2.07020 -0.00003 0.00002 -0.00014 -0.00012 2.07007 R4 2.06713 0.00001 -0.00015 0.00025 0.00010 2.06723 R5 2.80227 0.00002 -0.00177 0.00074 -0.00103 2.80123 R6 2.74799 -0.00012 -0.00048 0.00040 -0.00007 2.74791 R7 2.94639 0.00015 -0.00002 0.00114 0.00113 2.94751 R8 2.06975 -0.00001 -0.00008 0.00003 -0.00005 2.06970 R9 2.06904 -0.00001 -0.00031 0.00007 -0.00024 2.06880 R10 2.91006 -0.00003 0.00015 -0.00007 0.00009 2.91015 R11 2.07267 -0.00004 0.00011 -0.00024 -0.00013 2.07254 R12 2.07266 -0.00004 0.00032 -0.00022 0.00010 2.07276 R13 2.91853 -0.00002 -0.00044 -0.00040 -0.00084 2.91770 R14 2.91640 -0.00006 -0.00068 -0.00032 -0.00100 2.91540 R15 2.07015 -0.00002 -0.00011 -0.00008 -0.00019 2.06996 R16 2.07204 -0.00003 0.00026 -0.00015 0.00011 2.07215 R17 2.07356 -0.00006 0.00038 -0.00036 0.00002 2.07358 R18 2.89167 0.00012 -0.00061 0.00038 -0.00023 2.89143 R19 2.07178 -0.00003 0.00033 -0.00002 0.00032 2.07210 R20 2.07708 -0.00005 0.00025 -0.00033 -0.00009 2.07700 R21 2.27999 0.00005 -0.00011 -0.00001 -0.00012 2.27987 A1 1.94959 0.00006 0.00058 0.00162 0.00208 1.95167 A2 1.86082 -0.00002 0.00013 -0.00041 -0.00024 1.86058 A3 1.88559 0.00001 -0.00181 0.00055 -0.00122 1.88437 A4 1.94374 0.00000 0.00058 -0.00048 0.00012 1.94386 A5 1.94906 -0.00006 0.00087 -0.00068 0.00022 1.94928 A6 1.87069 0.00000 -0.00048 -0.00064 -0.00114 1.86955 A7 1.90215 -0.00001 0.00127 -0.00019 0.00105 1.90320 A8 1.85546 0.00004 0.00257 0.00140 0.00396 1.85942 A9 1.91337 -0.00004 0.00018 -0.00162 -0.00149 1.91187 A10 1.96942 -0.00001 -0.00059 0.00036 -0.00038 1.96904 A11 1.86302 0.00002 -0.00117 -0.00002 -0.00115 1.86187 A12 1.87503 0.00003 0.00027 0.00098 0.00130 1.87633 A13 1.94539 -0.00003 -0.00061 -0.00059 -0.00116 1.94423 A14 1.94293 0.00000 0.00150 -0.00032 0.00121 1.94414 A15 1.86242 0.00000 0.00059 -0.00038 0.00019 1.86261 A16 1.87415 -0.00001 0.00103 0.00032 0.00119 1.87534 A17 1.94039 -0.00001 0.00041 -0.00044 0.00001 1.94040 A18 1.93379 0.00000 0.00183 -0.00043 0.00145 1.93524 A19 1.92058 0.00001 0.00054 0.00018 0.00076 1.92134 A20 1.92949 0.00000 -0.00257 -0.00025 -0.00278 1.92671 A21 1.86618 0.00001 -0.00127 0.00061 -0.00068 1.86550 A22 1.89433 0.00001 0.00185 0.00011 0.00195 1.89628 A23 1.88388 -0.00003 -0.00039 0.00046 0.00003 1.88391 A24 1.93527 -0.00001 -0.00091 -0.00054 -0.00143 1.93384 A25 1.88962 0.00003 -0.00028 0.00056 0.00026 1.88989 A26 1.92989 -0.00001 -0.00069 -0.00017 -0.00085 1.92903 A27 1.92944 0.00001 0.00047 -0.00037 0.00012 1.92956 A28 1.89022 -0.00005 0.00002 -0.00054 -0.00064 1.88957 A29 1.93482 0.00003 0.00191 -0.00037 0.00159 1.93641 A30 1.93351 -0.00002 0.00150 -0.00032 0.00120 1.93471 A31 1.92295 0.00000 -0.00089 -0.00004 -0.00089 1.92206 A32 1.91709 0.00004 -0.00063 0.00067 0.00007 1.91716 A33 1.86550 0.00000 -0.00193 0.00062 -0.00132 1.86417 A34 1.88991 0.00000 0.00149 0.00132 0.00263 1.89254 A35 1.96745 0.00002 -0.00177 -0.00007 -0.00180 1.96565 A36 1.94287 0.00002 -0.00021 0.00109 0.00093 1.94380 A37 1.88867 -0.00003 0.00297 -0.00093 0.00212 1.89079 A38 1.91254 -0.00001 -0.00154 -0.00119 -0.00268 1.90986 A39 1.86136 -0.00001 -0.00092 -0.00036 -0.00130 1.86006 A40 1.97339 0.00001 -0.00006 0.00050 0.00023 1.97362 A41 2.13689 0.00010 -0.00021 0.00069 0.00055 2.13744 A42 2.17069 -0.00011 0.00065 -0.00096 -0.00026 2.17043 D1 -1.09213 0.00000 0.00605 0.00547 0.01155 -1.08058 D2 0.96886 -0.00003 0.00831 0.00423 0.01251 0.98137 D3 1.03495 0.00003 0.00720 0.00558 0.01279 1.04774 D4 3.09593 0.00000 0.00946 0.00434 0.01375 3.10968 D5 3.04073 0.00003 0.00583 0.00489 0.01076 3.05150 D6 -1.18146 0.00000 0.00809 0.00365 0.01172 -1.16974 D7 0.12704 0.00000 -0.01300 -0.00854 -0.02154 0.10551 D8 2.23860 -0.00001 -0.01291 -0.00916 -0.02207 2.21653 D9 -1.97649 0.00000 -0.01314 -0.00882 -0.02194 -1.99844 D10 -1.95153 -0.00002 -0.01394 -0.00877 -0.02271 -1.97424 D11 0.16003 -0.00003 -0.01385 -0.00939 -0.02325 0.13678 D12 2.22812 -0.00002 -0.01408 -0.00906 -0.02311 2.20500 D13 2.24091 0.00001 -0.01431 -0.00716 -0.02149 2.21942 D14 -1.93072 0.00000 -0.01422 -0.00778 -0.02203 -1.95274 D15 0.13737 0.00001 -0.01445 -0.00745 -0.02189 0.11547 D16 0.93148 -0.00001 0.01056 0.00353 0.01409 0.94558 D17 -1.21130 0.00002 0.01251 0.00407 0.01658 -1.19472 D18 3.07958 0.00000 0.01227 0.00406 0.01630 3.09588 D19 -1.09269 -0.00003 0.00667 0.00286 0.00958 -1.08311 D20 3.04772 0.00000 0.00862 0.00340 0.01207 3.05979 D21 1.05541 -0.00002 0.00837 0.00339 0.01179 1.06720 D22 -1.18818 0.00006 0.01118 0.00872 0.01991 -1.16826 D23 1.88492 0.00010 0.01618 0.01221 0.02842 1.91334 D24 0.86538 0.00005 0.01419 0.00843 0.02259 0.88797 D25 -2.34471 0.00009 0.01920 0.01192 0.03109 -2.31362 D26 0.15525 0.00000 -0.01620 -0.00729 -0.02349 0.13176 D27 -1.94649 0.00000 -0.01775 -0.00745 -0.02519 -1.97168 D28 2.26399 -0.00001 -0.01762 -0.00766 -0.02528 2.23871 D29 2.25134 0.00000 -0.01856 -0.00750 -0.02607 2.22527 D30 0.14960 0.00000 -0.02011 -0.00766 -0.02777 0.12183 D31 -1.92310 -0.00001 -0.01998 -0.00786 -0.02786 -1.95096 D32 -1.95459 -0.00003 -0.01722 -0.00859 -0.02579 -1.98038 D33 2.22685 -0.00003 -0.01876 -0.00875 -0.02748 2.19936 D34 0.15415 -0.00004 -0.01863 -0.00895 -0.02758 0.12657 D35 -1.11952 -0.00001 0.00949 0.00311 0.01262 -1.10690 D36 0.92482 0.00002 0.00995 0.00408 0.01400 0.93882 D37 3.04058 0.00000 0.00972 0.00358 0.01330 3.05388 D38 0.99473 -0.00002 0.01094 0.00287 0.01382 1.00855 D39 3.03908 0.00001 0.01139 0.00384 0.01519 3.05427 D40 -1.12835 -0.00001 0.01116 0.00335 0.01450 -1.11385 D41 3.05221 0.00000 0.00813 0.00358 0.01175 3.06396 D42 -1.18663 0.00002 0.00859 0.00455 0.01313 -1.17350 D43 0.92912 0.00000 0.00836 0.00406 0.01244 0.94156 D44 0.96592 0.00002 0.00648 0.00562 0.01209 0.97801 D45 -1.15298 0.00002 0.00467 0.00644 0.01109 -1.14189 D46 3.07964 0.00000 0.00794 0.00530 0.01320 3.09284 D47 -1.07474 0.00004 0.00609 0.00471 0.01085 -1.06389 D48 3.08954 0.00003 0.00428 0.00553 0.00985 3.09940 D49 1.03898 0.00001 0.00755 0.00438 0.01196 1.05094 D50 3.09229 0.00002 0.00612 0.00492 0.01105 3.10335 D51 0.97340 0.00001 0.00431 0.00573 0.01006 0.98345 D52 -1.07716 -0.00001 0.00758 0.00459 0.01216 -1.06500 D53 -1.15300 -0.00002 0.00929 0.00629 0.01562 -1.13738 D54 3.04125 0.00000 0.00567 0.00660 0.01232 3.05357 D55 0.95045 -0.00002 0.00822 0.00635 0.01458 0.96503 D56 0.89439 -0.00001 0.01112 0.00696 0.01808 0.91247 D57 -1.19455 0.00001 0.00750 0.00728 0.01479 -1.17976 D58 2.99783 -0.00001 0.01005 0.00702 0.01704 3.01488 D59 3.01081 0.00000 0.01037 0.00688 0.01728 3.02809 D60 0.92187 0.00002 0.00676 0.00720 0.01398 0.93585 D61 -1.16893 0.00001 0.00931 0.00694 0.01624 -1.15269 D62 0.22372 -0.00002 -0.01843 -0.01176 -0.03020 0.19352 D63 -2.84783 -0.00007 -0.02350 -0.01541 -0.03893 -2.88676 D64 2.36145 -0.00001 -0.01790 -0.01162 -0.02952 2.33193 D65 -0.71010 -0.00006 -0.02297 -0.01526 -0.03825 -0.74835 D66 -1.89851 -0.00004 -0.01817 -0.01320 -0.03134 -1.92985 D67 1.31313 -0.00009 -0.02324 -0.01685 -0.04007 1.27306 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.088616 0.001800 NO RMS Displacement 0.016905 0.001200 NO Predicted change in Energy=-1.300443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002170 0.012199 0.029286 2 7 0 -0.063933 -0.118568 1.508874 3 6 0 1.307371 -0.011793 2.061580 4 6 0 2.043782 1.285550 1.606126 5 6 0 1.020081 2.158904 0.857233 6 6 0 0.558784 1.403801 -0.408031 7 1 0 1.397575 1.287067 -1.104589 8 1 0 -0.209122 1.987606 -0.931043 9 6 0 -0.202644 2.352977 1.777780 10 6 0 -0.869861 0.992374 1.989280 11 8 0 -1.976879 0.840284 2.444151 12 1 0 -0.945325 3.039114 1.353552 13 1 0 0.090958 2.771355 2.750805 14 1 0 1.456999 3.126873 0.588928 15 1 0 2.890393 1.050845 0.949617 16 1 0 2.450229 1.827676 2.468679 17 1 0 1.845996 -0.910198 1.741737 18 1 0 1.227812 -0.063811 3.152208 19 1 0 0.632079 -0.805064 -0.330972 20 1 0 -1.006919 -0.161291 -0.367026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486638 0.000000 3 C 2.417786 1.482349 0.000000 4 C 2.879890 2.534457 1.559756 0.000000 5 C 2.517703 2.605110 2.498982 1.539985 0.000000 6 C 1.562841 2.525848 2.943343 2.505201 1.543978 7 H 2.206863 3.307869 3.423419 2.786676 2.179758 8 H 2.206194 3.226490 3.905526 3.464923 2.176744 9 C 2.928593 2.489996 2.820075 2.493050 1.542766 10 C 2.356948 1.454132 2.398732 2.953316 2.492830 11 O 3.227502 2.335273 3.414483 4.131134 3.638520 12 H 3.435904 3.282061 3.857976 3.474701 2.209960 13 H 3.876632 3.149291 3.114579 2.707661 2.196356 14 H 3.484762 3.700327 3.470205 2.183914 1.095377 15 H 3.208226 3.226196 2.207175 1.096741 2.175867 16 H 3.906514 3.321160 2.203521 1.096858 2.179861 17 H 2.683099 2.080561 1.095238 2.208805 3.299071 18 H 3.357271 2.090969 1.094763 2.208382 3.201643 19 H 1.095435 2.083445 2.609522 3.180555 3.216751 20 H 1.093931 2.100011 3.358037 3.910685 3.315244 6 7 8 9 10 6 C 0.000000 7 H 1.096535 0.000000 8 H 1.097292 1.761348 0.000000 9 C 2.501695 3.464811 2.733361 0.000000 10 C 2.820887 3.847094 3.155210 1.530081 0.000000 11 O 3.857730 4.917327 3.979101 2.424912 1.206453 12 H 2.835449 3.821166 2.620504 1.096507 2.144525 13 H 3.473804 4.332946 3.776283 1.099100 2.160524 14 H 2.183963 2.501283 2.526698 2.183278 3.454179 15 H 2.721064 2.550308 3.744516 3.456629 3.901773 16 H 3.468818 3.764118 4.319240 2.791240 3.456957 17 H 3.410720 3.623621 4.445732 3.853120 3.325197 18 H 3.908553 4.469229 4.790201 3.126678 2.620717 19 H 2.211424 2.358279 2.977702 3.888036 3.296996 20 H 2.214187 2.902297 2.360583 3.401263 2.627148 11 12 13 14 15 11 O 0.000000 12 H 2.662397 0.000000 13 H 2.845878 1.760083 0.000000 14 H 4.523479 2.522601 2.581894 0.000000 15 H 5.095911 4.339252 3.747168 2.548452 0.000000 16 H 4.535949 3.773709 2.556616 2.491562 1.762033 17 H 4.262857 4.851724 4.201453 4.216424 2.358794 18 H 3.404230 4.193546 3.080864 4.099194 2.976246 19 H 4.149113 4.483696 4.751940 4.121510 3.191284 20 H 3.137944 3.634113 4.418893 4.218621 4.288574 16 17 18 19 20 16 H 0.000000 17 H 2.896463 0.000000 18 H 2.353559 1.757257 0.000000 19 H 4.251475 2.404324 3.610665 0.000000 20 H 4.893781 3.625862 4.169956 1.761266 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232528 1.196084 -1.073920 2 7 0 0.482267 1.057733 0.222236 3 6 0 -0.512658 0.882187 1.306980 4 6 0 -1.498266 -0.296583 1.038807 5 6 0 -0.996696 -1.042513 -0.211620 6 6 0 -1.062667 -0.082323 -1.418911 7 1 0 -2.105433 0.175122 -1.639701 8 1 0 -0.662441 -0.578676 -2.311940 9 6 0 0.479556 -1.424280 0.023024 10 6 0 1.302936 -0.138040 0.116740 11 8 0 2.506432 -0.093310 0.045157 12 1 0 0.890292 -2.038490 -0.787143 13 1 0 0.600995 -2.004332 0.948666 14 1 0 -1.600218 -1.937211 -0.399047 15 1 0 -2.518863 0.069861 0.874671 16 1 0 -1.538220 -0.976145 1.898863 17 1 0 -1.045190 1.834498 1.402171 18 1 0 0.040268 0.735852 2.240449 19 1 0 -0.876228 2.077850 -0.983831 20 1 0 0.509645 1.416839 -1.846662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4870508 1.6813267 1.6466557 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.0770670685 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.22D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.004765 -0.007998 -0.000280 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.326172989 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054620 -0.000266912 0.000175120 2 7 -0.000465498 -0.000262240 -0.000221927 3 6 0.000235152 -0.000067027 0.000163110 4 6 0.000183025 0.000366654 -0.000129188 5 6 -0.000145135 -0.000153886 0.000048039 6 6 0.000156102 0.000585306 -0.000241023 7 1 0.000023359 -0.000133321 0.000094281 8 1 -0.000029104 -0.000134295 0.000071117 9 6 0.000370271 0.000344099 0.000094294 10 6 -0.000130511 -0.000210999 -0.000246505 11 8 0.000076252 0.000121105 0.000179637 12 1 -0.000103053 -0.000108650 -0.000025181 13 1 -0.000075811 -0.000013816 -0.000039029 14 1 -0.000000486 0.000071955 0.000039159 15 1 -0.000107922 -0.000065329 -0.000044489 16 1 -0.000072403 -0.000125425 0.000063106 17 1 0.000040081 -0.000043395 0.000044253 18 1 0.000017230 0.000052124 0.000052575 19 1 0.000019717 -0.000007752 -0.000008544 20 1 -0.000045887 0.000051804 -0.000068804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585306 RMS 0.000171983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355041 RMS 0.000069029 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.39D-05 DEPred=-1.30D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.1069D-01 5.0037D-01 Trust test= 1.84D+00 RLast= 1.67D-01 DXMaxT set to 5.00D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00061 0.00665 0.00780 0.01869 0.02236 Eigenvalues --- 0.02464 0.03627 0.03731 0.04310 0.04454 Eigenvalues --- 0.04774 0.05031 0.05194 0.05357 0.05565 Eigenvalues --- 0.05581 0.06328 0.07481 0.07736 0.07915 Eigenvalues --- 0.08157 0.08603 0.08789 0.09123 0.09339 Eigenvalues --- 0.09672 0.10029 0.10205 0.12124 0.13659 Eigenvalues --- 0.17827 0.19518 0.24346 0.25044 0.25867 Eigenvalues --- 0.26591 0.26861 0.27604 0.29367 0.31903 Eigenvalues --- 0.31961 0.31971 0.31975 0.31976 0.31994 Eigenvalues --- 0.32041 0.32051 0.32106 0.32214 0.33092 Eigenvalues --- 0.33883 0.37878 0.40317 1.01668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.46701758D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01427 -2.28299 0.89552 0.19562 0.17759 Iteration 1 RMS(Cart)= 0.00957617 RMS(Int)= 0.00005694 Iteration 2 RMS(Cart)= 0.00006701 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80934 -0.00002 -0.00001 -0.00006 -0.00007 2.80926 R2 2.95334 0.00031 0.00021 0.00070 0.00092 2.95426 R3 2.07007 0.00002 -0.00009 0.00009 0.00000 2.07007 R4 2.06723 0.00006 0.00025 -0.00005 0.00021 2.06743 R5 2.80123 0.00036 0.00063 0.00041 0.00104 2.80227 R6 2.74791 0.00005 0.00072 -0.00012 0.00060 2.74851 R7 2.94751 0.00016 0.00124 -0.00008 0.00116 2.94868 R8 2.06970 0.00004 0.00010 -0.00002 0.00008 2.06978 R9 2.06880 0.00005 0.00003 -0.00006 -0.00003 2.06878 R10 2.91015 -0.00003 -0.00011 -0.00007 -0.00017 2.90998 R11 2.07254 -0.00004 -0.00027 0.00002 -0.00025 2.07229 R12 2.07276 -0.00004 -0.00022 0.00012 -0.00010 2.07266 R13 2.91770 -0.00002 -0.00051 -0.00047 -0.00098 2.91672 R14 2.91540 -0.00009 -0.00057 -0.00074 -0.00130 2.91410 R15 2.06996 0.00005 0.00003 0.00006 0.00008 2.07005 R16 2.07215 -0.00003 -0.00015 0.00007 -0.00008 2.07207 R17 2.07358 -0.00008 -0.00035 0.00003 -0.00032 2.07326 R18 2.89143 0.00020 0.00026 0.00035 0.00061 2.89204 R19 2.07210 0.00001 0.00001 0.00029 0.00030 2.07240 R20 2.07700 -0.00006 -0.00032 0.00002 -0.00030 2.07670 R21 2.27987 -0.00002 -0.00006 -0.00011 -0.00017 2.27970 A1 1.95167 0.00000 0.00192 -0.00002 0.00190 1.95357 A2 1.86058 0.00000 -0.00037 0.00033 -0.00004 1.86053 A3 1.88437 0.00005 -0.00005 -0.00060 -0.00064 1.88373 A4 1.94386 0.00003 -0.00024 0.00029 0.00005 1.94392 A5 1.94928 -0.00008 -0.00064 -0.00026 -0.00091 1.94837 A6 1.86955 0.00002 -0.00071 0.00028 -0.00043 1.86911 A7 1.90320 -0.00007 -0.00059 0.00044 -0.00014 1.90306 A8 1.85942 0.00004 0.00141 0.00123 0.00263 1.86205 A9 1.91187 -0.00009 -0.00176 -0.00135 -0.00309 1.90878 A10 1.96904 -0.00006 0.00037 -0.00056 -0.00016 1.96888 A11 1.86187 0.00001 -0.00010 -0.00030 -0.00040 1.86147 A12 1.87633 0.00007 0.00078 -0.00023 0.00053 1.87686 A13 1.94423 0.00004 -0.00059 0.00050 -0.00009 1.94414 A14 1.94414 -0.00005 -0.00010 0.00004 -0.00006 1.94408 A15 1.86261 -0.00001 -0.00035 0.00057 0.00021 1.86283 A16 1.87534 0.00008 0.00054 0.00045 0.00101 1.87635 A17 1.94040 -0.00004 -0.00039 -0.00064 -0.00102 1.93938 A18 1.93524 -0.00011 -0.00030 -0.00042 -0.00073 1.93450 A19 1.92134 -0.00002 0.00027 -0.00036 -0.00010 1.92123 A20 1.92671 0.00003 -0.00070 0.00052 -0.00017 1.92653 A21 1.86550 0.00007 0.00054 0.00044 0.00099 1.86649 A22 1.89628 -0.00004 0.00017 -0.00017 0.00000 1.89628 A23 1.88391 -0.00001 0.00013 0.00076 0.00089 1.88480 A24 1.93384 0.00001 -0.00038 -0.00031 -0.00070 1.93314 A25 1.88989 0.00006 0.00042 -0.00005 0.00037 1.89026 A26 1.92903 0.00001 -0.00003 -0.00005 -0.00008 1.92895 A27 1.92956 -0.00003 -0.00028 -0.00015 -0.00042 1.92914 A28 1.88957 0.00002 -0.00054 -0.00017 -0.00070 1.88887 A29 1.93641 -0.00005 -0.00028 -0.00030 -0.00059 1.93582 A30 1.93471 -0.00010 -0.00014 -0.00017 -0.00030 1.93441 A31 1.92206 0.00000 -0.00014 -0.00036 -0.00050 1.92156 A32 1.91716 0.00005 0.00061 0.00063 0.00123 1.91839 A33 1.86417 0.00007 0.00050 0.00038 0.00089 1.86507 A34 1.89254 0.00002 0.00156 0.00004 0.00159 1.89414 A35 1.96565 0.00007 -0.00022 -0.00048 -0.00068 1.96497 A36 1.94380 0.00001 0.00120 0.00023 0.00143 1.94522 A37 1.89079 -0.00011 -0.00072 0.00021 -0.00053 1.89026 A38 1.90986 0.00000 -0.00142 -0.00017 -0.00158 1.90828 A39 1.86006 0.00001 -0.00055 0.00017 -0.00038 1.85969 A40 1.97362 0.00004 0.00049 0.00036 0.00085 1.97447 A41 2.13744 0.00014 0.00066 -0.00009 0.00059 2.13803 A42 2.17043 -0.00018 -0.00090 -0.00014 -0.00102 2.16942 D1 -1.08058 0.00001 0.00642 0.00063 0.00704 -1.07354 D2 0.98137 -0.00011 0.00483 -0.00005 0.00477 0.98613 D3 1.04774 0.00004 0.00703 0.00120 0.00822 1.05596 D4 3.10968 -0.00008 0.00544 0.00051 0.00595 3.11563 D5 3.05150 0.00008 0.00600 0.00140 0.00740 3.05889 D6 -1.16974 -0.00004 0.00442 0.00071 0.00512 -1.16462 D7 0.10551 0.00001 -0.01015 -0.00116 -0.01133 0.09418 D8 2.21653 0.00000 -0.01085 -0.00190 -0.01275 2.20378 D9 -1.99844 -0.00001 -0.01048 -0.00172 -0.01221 -2.01064 D10 -1.97424 0.00000 -0.01081 -0.00177 -0.01258 -1.98682 D11 0.13678 -0.00001 -0.01150 -0.00251 -0.01401 0.12277 D12 2.20500 -0.00002 -0.01113 -0.00233 -0.01347 2.19154 D13 2.21942 0.00002 -0.00931 -0.00214 -0.01145 2.20796 D14 -1.95274 0.00001 -0.01000 -0.00288 -0.01288 -1.96562 D15 0.11547 0.00000 -0.00963 -0.00270 -0.01234 0.10314 D16 0.94558 0.00000 0.00498 -0.00003 0.00494 0.95052 D17 -1.19472 -0.00002 0.00555 -0.00011 0.00543 -1.18928 D18 3.09588 -0.00004 0.00564 -0.00051 0.00513 3.10101 D19 -1.08311 0.00005 0.00460 -0.00100 0.00359 -1.07952 D20 3.05979 0.00003 0.00516 -0.00108 0.00408 3.06387 D21 1.06720 0.00000 0.00525 -0.00148 0.00378 1.07098 D22 -1.16826 0.00007 0.01051 0.00349 0.01400 -1.15426 D23 1.91334 0.00013 0.01634 0.00571 0.02206 1.93539 D24 0.88797 -0.00003 0.00969 0.00399 0.01368 0.90165 D25 -2.31362 0.00003 0.01553 0.00621 0.02174 -2.29188 D26 0.13176 0.00002 -0.00983 -0.00006 -0.00989 0.12186 D27 -1.97168 0.00003 -0.01028 0.00048 -0.00980 -1.98148 D28 2.23871 0.00004 -0.01052 0.00061 -0.00991 2.22880 D29 2.22527 0.00002 -0.01011 -0.00047 -0.01059 2.21468 D30 0.12183 0.00003 -0.01056 0.00007 -0.01049 0.11134 D31 -1.95096 0.00004 -0.01080 0.00020 -0.01060 -1.96156 D32 -1.98038 0.00001 -0.01102 0.00061 -0.01042 -1.99080 D33 2.19936 0.00001 -0.01147 0.00115 -0.01033 2.18904 D34 0.12657 0.00003 -0.01171 0.00128 -0.01043 0.11614 D35 -1.10690 -0.00004 0.00482 -0.00036 0.00444 -1.10246 D36 0.93882 0.00001 0.00548 -0.00010 0.00537 0.94419 D37 3.05388 -0.00003 0.00499 0.00001 0.00499 3.05887 D38 1.00855 -0.00005 0.00484 -0.00107 0.00376 1.01232 D39 3.05427 -0.00001 0.00550 -0.00081 0.00469 3.05896 D40 -1.11385 -0.00005 0.00501 -0.00070 0.00431 -1.10954 D41 3.06396 0.00003 0.00526 -0.00044 0.00481 3.06877 D42 -1.17350 0.00008 0.00592 -0.00018 0.00574 -1.16777 D43 0.94156 0.00004 0.00543 -0.00006 0.00536 0.94692 D44 0.97801 0.00004 0.00623 0.00075 0.00697 0.98498 D45 -1.14189 0.00008 0.00700 0.00145 0.00844 -1.13344 D46 3.09284 -0.00004 0.00610 0.00082 0.00691 3.09975 D47 -1.06389 0.00003 0.00576 -0.00003 0.00572 -1.05817 D48 3.09940 0.00008 0.00652 0.00068 0.00719 3.10659 D49 1.05094 -0.00004 0.00562 0.00004 0.00566 1.05660 D50 3.10335 0.00003 0.00585 0.00022 0.00606 3.10940 D51 0.98345 0.00007 0.00661 0.00092 0.00753 0.99098 D52 -1.06500 -0.00005 0.00571 0.00028 0.00599 -1.05901 D53 -1.13738 -0.00003 0.00760 0.00299 0.01058 -1.12680 D54 3.05357 0.00006 0.00759 0.00301 0.01059 3.06416 D55 0.96503 -0.00001 0.00759 0.00296 0.01054 0.97557 D56 0.91247 -0.00005 0.00810 0.00317 0.01126 0.92373 D57 -1.17976 0.00004 0.00809 0.00319 0.01127 -1.16849 D58 3.01488 -0.00003 0.00809 0.00313 0.01122 3.02610 D59 3.02809 -0.00002 0.00816 0.00299 0.01113 3.03922 D60 0.93585 0.00007 0.00815 0.00300 0.01114 0.94699 D61 -1.15269 0.00000 0.00815 0.00295 0.01109 -1.14160 D62 0.19352 0.00000 -0.01396 -0.00461 -0.01859 0.17493 D63 -2.88676 -0.00007 -0.02001 -0.00688 -0.02688 -2.91364 D64 2.33193 0.00003 -0.01371 -0.00504 -0.01877 2.31316 D65 -0.74835 -0.00004 -0.01975 -0.00731 -0.02707 -0.77541 D66 -1.92985 -0.00002 -0.01553 -0.00481 -0.02036 -1.95020 D67 1.27306 -0.00010 -0.02157 -0.00708 -0.02865 1.24441 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.058472 0.001800 NO RMS Displacement 0.009575 0.001200 NO Predicted change in Energy=-2.863813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005820 0.015032 0.028312 2 7 0 -0.064786 -0.119609 1.507627 3 6 0 1.308224 -0.014927 2.057965 4 6 0 2.041883 1.287236 1.609770 5 6 0 1.019857 2.159043 0.856985 6 6 0 0.564334 1.403322 -0.409371 7 1 0 1.408144 1.280235 -1.098667 8 1 0 -0.197277 1.988218 -0.939956 9 6 0 -0.205970 2.353508 1.772150 10 6 0 -0.866304 0.991245 1.996493 11 8 0 -1.963009 0.837980 2.475093 12 1 0 -0.951882 3.030645 1.338820 13 1 0 0.080748 2.783064 2.742172 14 1 0 1.457349 3.127142 0.589903 15 1 0 2.892866 1.056775 0.957645 16 1 0 2.440699 1.828379 2.476422 17 1 0 1.847080 -0.910205 1.729711 18 1 0 1.231985 -0.075041 3.148401 19 1 0 0.620346 -0.806646 -0.336023 20 1 0 -1.013263 -0.149496 -0.365277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486599 0.000000 3 C 2.418078 1.482899 0.000000 4 C 2.883158 2.535291 1.560373 0.000000 5 C 2.517041 2.606155 2.500331 1.539893 0.000000 6 C 1.563327 2.527843 2.941522 2.504707 1.543461 7 H 2.206834 3.304823 3.413467 2.781602 2.178909 8 H 2.206278 3.232824 3.907257 3.465013 2.177061 9 C 2.923953 2.491228 2.825591 2.493220 1.542075 10 C 2.359483 1.454448 2.396818 2.948680 2.493959 11 O 3.239532 2.335855 3.406232 4.121866 3.641562 12 H 3.421459 3.277123 3.860150 3.474984 2.208984 13 H 3.877439 3.157657 3.131069 2.714017 2.196648 14 H 3.484462 3.701419 3.471317 2.183360 1.095421 15 H 3.217339 3.230181 2.206885 1.096609 2.175612 16 H 3.907291 3.318235 2.203494 1.096802 2.179611 17 H 2.680310 2.080768 1.095280 2.209317 3.296397 18 H 3.357861 2.091828 1.094749 2.208872 3.207291 19 H 1.095436 2.083380 2.613652 3.192369 3.221520 20 H 1.094039 2.099588 3.358499 3.911384 3.310114 6 7 8 9 10 6 C 0.000000 7 H 1.096492 0.000000 8 H 1.097121 1.761762 0.000000 9 C 2.501051 3.463939 2.736610 0.000000 10 C 2.829260 3.851837 3.172426 1.530402 0.000000 11 O 3.876494 4.932750 4.012907 2.424488 1.206363 12 H 2.829004 3.817722 2.617041 1.096664 2.144530 13 H 3.474157 4.332727 3.777188 1.098940 2.159528 14 H 2.183478 2.502949 2.524956 2.182395 3.455418 15 H 2.722295 2.546125 3.743990 3.456547 3.900623 16 H 3.468316 3.761369 4.319271 2.788658 3.444908 17 H 3.401987 3.604222 4.439299 3.855988 3.324025 18 H 3.910122 4.461546 4.797342 3.140005 2.620434 19 H 2.211895 2.357398 2.973972 3.887643 3.298966 20 H 2.214046 2.906063 2.359218 3.389004 2.626946 11 12 13 14 15 11 O 0.000000 12 H 2.668572 0.000000 13 H 2.834013 1.759834 0.000000 14 H 4.526926 2.524794 2.577923 0.000000 15 H 5.092155 4.338611 3.751350 2.546048 0.000000 16 H 4.513706 3.774809 2.559574 2.492532 1.762530 17 H 4.257760 4.849462 4.217256 4.213220 2.357704 18 H 3.390419 4.205846 3.107915 4.104957 2.973036 19 H 4.157029 4.472338 4.759462 4.127057 3.210960 20 H 3.153542 3.608464 4.410557 4.213389 4.296866 16 17 18 19 20 16 H 0.000000 17 H 2.899967 0.000000 18 H 2.352776 1.757419 0.000000 19 H 4.262264 2.404757 3.612556 0.000000 20 H 4.890511 3.626184 4.170445 1.761073 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247087 1.179229 -1.092140 2 7 0 0.484641 1.062305 0.196611 3 6 0 -0.496395 0.902675 1.297100 4 6 0 -1.479481 -0.286297 1.063327 5 6 0 -0.998754 -1.045884 -0.186952 6 6 0 -1.088981 -0.100649 -1.403776 7 1 0 -2.135685 0.158260 -1.602957 8 1 0 -0.710581 -0.607954 -2.299952 9 6 0 0.481454 -1.422979 0.024659 10 6 0 1.304724 -0.135327 0.104098 11 8 0 2.508641 -0.093157 0.039923 12 1 0 0.880473 -2.037087 -0.791631 13 1 0 0.620715 -2.001491 0.948564 14 1 0 -1.604078 -1.943736 -0.352453 15 1 0 -2.505070 0.072382 0.914767 16 1 0 -1.497390 -0.954518 1.932888 17 1 0 -1.032689 1.854072 1.380001 18 1 0 0.068142 0.777067 2.226614 19 1 0 -0.884463 2.066422 -1.010772 20 1 0 0.486126 1.381089 -1.878634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4859492 1.6799434 1.6451725 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 483.9742843908 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.23D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.006689 -0.005675 -0.000323 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.326182627 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017632 -0.000166476 0.000070032 2 7 -0.000347171 -0.000042531 -0.000238017 3 6 0.000271561 -0.000010836 0.000101829 4 6 0.000002857 0.000164121 -0.000046442 5 6 -0.000117834 -0.000092045 0.000035523 6 6 0.000149115 0.000265188 -0.000082418 7 1 0.000008512 -0.000062303 0.000019040 8 1 -0.000032899 -0.000062039 0.000028801 9 6 0.000145543 0.000124899 0.000022953 10 6 -0.000006962 -0.000132262 0.000004124 11 8 0.000027002 0.000054248 0.000072504 12 1 -0.000040115 -0.000049852 -0.000031294 13 1 -0.000053864 -0.000013269 -0.000000769 14 1 0.000021501 0.000047246 0.000010847 15 1 -0.000029958 -0.000003963 -0.000048221 16 1 0.000003879 -0.000060147 0.000028775 17 1 0.000031995 -0.000029237 0.000048945 18 1 -0.000029788 0.000040933 0.000035854 19 1 0.000036968 0.000016274 0.000009635 20 1 -0.000022711 0.000012048 -0.000041700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347171 RMS 0.000096004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276437 RMS 0.000038992 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -9.64D-06 DEPred=-2.86D-06 R= 3.37D+00 TightC=F SS= 1.41D+00 RLast= 9.62D-02 DXNew= 8.4151D-01 2.8847D-01 Trust test= 3.37D+00 RLast= 9.62D-02 DXMaxT set to 5.00D-01 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00053 0.00609 0.00669 0.01842 0.02243 Eigenvalues --- 0.02468 0.03634 0.03752 0.04318 0.04456 Eigenvalues --- 0.04788 0.04972 0.05106 0.05334 0.05555 Eigenvalues --- 0.05575 0.06249 0.07471 0.07624 0.07836 Eigenvalues --- 0.08146 0.08602 0.08785 0.09115 0.09241 Eigenvalues --- 0.09611 0.09974 0.10187 0.12038 0.13236 Eigenvalues --- 0.17799 0.19425 0.23959 0.25011 0.25686 Eigenvalues --- 0.26335 0.26849 0.27585 0.28509 0.31783 Eigenvalues --- 0.31937 0.31963 0.31972 0.31976 0.31979 Eigenvalues --- 0.31998 0.32049 0.32098 0.32110 0.32719 Eigenvalues --- 0.34002 0.35215 0.40429 1.01656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.06039497D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90126 -0.99971 -0.00656 0.16406 -0.05905 Iteration 1 RMS(Cart)= 0.00705477 RMS(Int)= 0.00003607 Iteration 2 RMS(Cart)= 0.00004141 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80926 -0.00001 -0.00001 -0.00016 -0.00018 2.80909 R2 2.95426 0.00015 0.00106 -0.00005 0.00100 2.95526 R3 2.07007 0.00000 -0.00002 -0.00004 -0.00006 2.07002 R4 2.06743 0.00004 0.00015 0.00004 0.00019 2.06763 R5 2.80227 0.00028 0.00098 0.00048 0.00146 2.80374 R6 2.74851 0.00000 0.00032 -0.00017 0.00015 2.74866 R7 2.94868 0.00004 0.00094 -0.00011 0.00083 2.94951 R8 2.06978 0.00003 0.00003 0.00005 0.00008 2.06986 R9 2.06878 0.00003 -0.00001 0.00004 0.00003 2.06880 R10 2.90998 -0.00003 -0.00013 -0.00015 -0.00027 2.90970 R11 2.07229 0.00001 -0.00022 0.00015 -0.00007 2.07222 R12 2.07266 -0.00001 -0.00012 0.00006 -0.00006 2.07259 R13 2.91672 -0.00001 -0.00078 -0.00009 -0.00087 2.91584 R14 2.91410 -0.00003 -0.00097 -0.00003 -0.00099 2.91311 R15 2.07005 0.00005 0.00004 0.00015 0.00019 2.07024 R16 2.07207 0.00000 -0.00010 0.00008 -0.00002 2.07206 R17 2.07326 -0.00002 -0.00031 0.00009 -0.00021 2.07305 R18 2.89204 0.00007 0.00071 -0.00016 0.00055 2.89259 R19 2.07240 0.00001 0.00021 0.00001 0.00023 2.07262 R20 2.07670 -0.00002 -0.00030 0.00008 -0.00022 2.07648 R21 2.27970 0.00000 -0.00011 -0.00001 -0.00012 2.27958 A1 1.95357 -0.00002 0.00140 -0.00006 0.00132 1.95489 A2 1.86053 0.00001 0.00002 -0.00022 -0.00019 1.86034 A3 1.88373 0.00003 -0.00023 0.00005 -0.00017 1.88355 A4 1.94392 0.00000 -0.00006 -0.00025 -0.00030 1.94361 A5 1.94837 -0.00003 -0.00088 0.00027 -0.00061 1.94776 A6 1.86911 0.00001 -0.00028 0.00021 -0.00007 1.86904 A7 1.90306 -0.00003 -0.00006 0.00026 0.00022 1.90328 A8 1.86205 0.00006 0.00212 0.00087 0.00298 1.86504 A9 1.90878 -0.00006 -0.00267 -0.00063 -0.00331 1.90547 A10 1.96888 -0.00005 -0.00017 -0.00032 -0.00050 1.96838 A11 1.86147 0.00001 -0.00018 0.00045 0.00027 1.86174 A12 1.87686 0.00002 0.00044 -0.00074 -0.00029 1.87656 A13 1.94414 0.00003 0.00005 0.00038 0.00044 1.94458 A14 1.94408 -0.00001 -0.00027 0.00012 -0.00015 1.94393 A15 1.86283 -0.00001 0.00016 0.00010 0.00027 1.86309 A16 1.87635 0.00005 0.00066 0.00005 0.00070 1.87705 A17 1.93938 -0.00001 -0.00093 0.00026 -0.00067 1.93872 A18 1.93450 -0.00006 -0.00080 0.00030 -0.00050 1.93400 A19 1.92123 -0.00003 -0.00019 -0.00043 -0.00061 1.92063 A20 1.92653 0.00002 0.00029 0.00022 0.00051 1.92704 A21 1.86649 0.00002 0.00095 -0.00041 0.00054 1.86703 A22 1.89628 -0.00001 -0.00021 -0.00026 -0.00046 1.89582 A23 1.88480 -0.00001 0.00095 0.00028 0.00122 1.88601 A24 1.93314 -0.00001 -0.00054 -0.00031 -0.00085 1.93229 A25 1.89026 0.00003 0.00033 0.00010 0.00042 1.89067 A26 1.92895 0.00000 -0.00007 -0.00006 -0.00013 1.92882 A27 1.92914 0.00000 -0.00042 0.00025 -0.00015 1.92899 A28 1.88887 0.00001 -0.00066 -0.00008 -0.00075 1.88812 A29 1.93582 -0.00001 -0.00065 0.00018 -0.00046 1.93536 A30 1.93441 -0.00006 -0.00043 -0.00011 -0.00054 1.93386 A31 1.92156 0.00001 -0.00031 0.00029 -0.00002 1.92155 A32 1.91839 0.00003 0.00114 -0.00010 0.00104 1.91944 A33 1.86507 0.00003 0.00095 -0.00018 0.00076 1.86583 A34 1.89414 0.00002 0.00105 0.00024 0.00125 1.89538 A35 1.96497 0.00002 -0.00041 -0.00056 -0.00096 1.96401 A36 1.94522 0.00001 0.00117 0.00032 0.00150 1.94672 A37 1.89026 -0.00005 -0.00068 0.00027 -0.00040 1.88986 A38 1.90828 -0.00001 -0.00108 -0.00024 -0.00131 1.90698 A39 1.85969 0.00001 -0.00016 -0.00004 -0.00020 1.85948 A40 1.97447 0.00001 0.00067 -0.00023 0.00038 1.97485 A41 2.13803 0.00007 0.00052 0.00018 0.00072 2.13875 A42 2.16942 -0.00008 -0.00094 0.00011 -0.00081 2.16860 D1 -1.07354 0.00001 0.00497 0.00023 0.00520 -1.06834 D2 0.98613 -0.00005 0.00296 0.00011 0.00305 0.98918 D3 1.05596 0.00001 0.00575 -0.00026 0.00549 1.06145 D4 3.11563 -0.00005 0.00373 -0.00038 0.00334 3.11897 D5 3.05889 0.00004 0.00533 -0.00011 0.00523 3.06412 D6 -1.16462 -0.00002 0.00332 -0.00023 0.00308 -1.16154 D7 0.09418 0.00000 -0.00770 -0.00040 -0.00811 0.08607 D8 2.20378 0.00001 -0.00892 0.00002 -0.00890 2.19488 D9 -2.01064 0.00000 -0.00843 -0.00016 -0.00859 -2.01923 D10 -1.98682 0.00001 -0.00863 0.00009 -0.00855 -1.99537 D11 0.12277 0.00001 -0.00984 0.00051 -0.00933 0.11344 D12 2.19154 0.00000 -0.00935 0.00033 -0.00902 2.18252 D13 2.20796 0.00001 -0.00764 -0.00019 -0.00784 2.20013 D14 -1.96562 0.00001 -0.00885 0.00023 -0.00862 -1.97425 D15 0.10314 0.00000 -0.00836 0.00005 -0.00831 0.09483 D16 0.95052 0.00001 0.00263 -0.00039 0.00224 0.95276 D17 -1.18928 0.00000 0.00281 -0.00098 0.00182 -1.18746 D18 3.10101 -0.00001 0.00250 -0.00097 0.00152 3.10253 D19 -1.07952 0.00000 0.00162 -0.00124 0.00040 -1.07912 D20 3.06387 -0.00002 0.00179 -0.00183 -0.00002 3.06384 D21 1.07098 -0.00003 0.00149 -0.00182 -0.00032 1.07065 D22 -1.15426 0.00005 0.01039 0.00125 0.01163 -1.14263 D23 1.93539 0.00005 0.01529 0.00252 0.01782 1.95321 D24 0.90165 0.00001 0.01010 0.00171 0.01181 0.91346 D25 -2.29188 0.00001 0.01500 0.00299 0.01799 -2.27389 D26 0.12186 0.00001 -0.00585 0.00066 -0.00519 0.11667 D27 -1.98148 0.00002 -0.00549 0.00099 -0.00450 -1.98598 D28 2.22880 0.00003 -0.00556 0.00114 -0.00442 2.22438 D29 2.21468 0.00002 -0.00617 0.00129 -0.00488 2.20981 D30 0.11134 0.00002 -0.00581 0.00162 -0.00418 0.10715 D31 -1.96156 0.00003 -0.00588 0.00177 -0.00411 -1.96567 D32 -1.99080 0.00002 -0.00611 0.00176 -0.00435 -1.99515 D33 2.18904 0.00003 -0.00575 0.00209 -0.00365 2.18538 D34 0.11614 0.00004 -0.00582 0.00224 -0.00358 0.11256 D35 -1.10246 -0.00003 0.00222 -0.00071 0.00151 -1.10094 D36 0.94419 0.00000 0.00301 -0.00057 0.00243 0.94662 D37 3.05887 -0.00001 0.00278 -0.00027 0.00250 3.06137 D38 1.01232 -0.00002 0.00138 -0.00061 0.00078 1.01310 D39 3.05896 0.00001 0.00217 -0.00047 0.00169 3.06065 D40 -1.10954 -0.00001 0.00194 -0.00017 0.00177 -1.10778 D41 3.06877 0.00000 0.00262 -0.00124 0.00138 3.07016 D42 -1.16777 0.00003 0.00341 -0.00110 0.00230 -1.16547 D43 0.94692 0.00002 0.00317 -0.00080 0.00237 0.94928 D44 0.98498 0.00004 0.00499 0.00056 0.00555 0.99053 D45 -1.13344 0.00005 0.00639 0.00021 0.00659 -1.12685 D46 3.09975 -0.00001 0.00474 0.00031 0.00505 3.10480 D47 -1.05817 0.00004 0.00380 0.00031 0.00412 -1.05405 D48 3.10659 0.00004 0.00520 -0.00004 0.00517 3.11175 D49 1.05660 -0.00001 0.00355 0.00007 0.00362 1.06022 D50 3.10940 0.00002 0.00415 -0.00003 0.00413 3.11353 D51 0.99098 0.00002 0.00555 -0.00038 0.00517 0.99615 D52 -1.05901 -0.00003 0.00390 -0.00027 0.00362 -1.05539 D53 -1.12680 -0.00002 0.00787 0.00097 0.00884 -1.11797 D54 3.06416 0.00001 0.00827 0.00082 0.00910 3.07326 D55 0.97557 -0.00002 0.00794 0.00103 0.00896 0.98453 D56 0.92373 -0.00002 0.00831 0.00087 0.00918 0.93291 D57 -1.16849 0.00001 0.00871 0.00072 0.00944 -1.15905 D58 3.02610 -0.00002 0.00838 0.00093 0.00931 3.03541 D59 3.03922 0.00000 0.00818 0.00102 0.00920 3.04841 D60 0.94699 0.00003 0.00858 0.00087 0.00946 0.95645 D61 -1.14160 0.00000 0.00825 0.00108 0.00932 -1.13227 D62 0.17493 -0.00002 -0.01353 -0.00165 -0.01518 0.15974 D63 -2.91364 -0.00003 -0.01859 -0.00295 -0.02154 -2.93518 D64 2.31316 -0.00002 -0.01380 -0.00202 -0.01583 2.29732 D65 -0.77541 -0.00002 -0.01887 -0.00332 -0.02219 -0.79760 D66 -1.95020 -0.00004 -0.01495 -0.00205 -0.01699 -1.96720 D67 1.24441 -0.00004 -0.02001 -0.00335 -0.02335 1.22106 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.046868 0.001800 NO RMS Displacement 0.007054 0.001200 NO Predicted change in Energy=-2.684087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008247 0.017409 0.027019 2 7 0 -0.065715 -0.120333 1.506011 3 6 0 1.308486 -0.017091 2.055740 4 6 0 2.040510 1.287972 1.611793 5 6 0 1.019535 2.159121 0.857116 6 6 0 0.568698 1.403557 -0.410447 7 1 0 1.416129 1.276032 -1.094461 8 1 0 -0.188486 1.989121 -0.946371 9 6 0 -0.208717 2.353561 1.768141 10 6 0 -0.863518 0.989970 2.002389 11 8 0 -1.951578 0.835782 2.499894 12 1 0 -0.957041 3.023393 1.327380 13 1 0 0.072120 2.791847 2.735844 14 1 0 1.457772 3.127376 0.591411 15 1 0 2.893497 1.060006 0.961476 16 1 0 2.435737 1.827909 2.480795 17 1 0 1.847690 -0.910810 1.723688 18 1 0 1.232951 -0.081126 3.146016 19 1 0 0.612696 -0.807005 -0.339977 20 1 0 -1.017315 -0.140791 -0.365283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486504 0.000000 3 C 2.418819 1.483674 0.000000 4 C 2.885003 2.535882 1.560813 0.000000 5 C 2.516412 2.606673 2.501217 1.539749 0.000000 6 C 1.563857 2.529334 2.940680 2.503805 1.542999 7 H 2.206965 3.302749 3.406980 2.777373 2.178482 8 H 2.206269 3.237135 3.908769 3.464712 2.177333 9 C 2.920497 2.491849 2.829241 2.493781 1.541550 10 C 2.362086 1.454529 2.394706 2.945292 2.494885 11 O 3.249829 2.336330 3.398924 4.114604 3.643825 12 H 3.409853 3.272520 3.861044 3.475325 2.207933 13 H 3.878363 3.164219 3.143449 2.720237 2.197170 14 H 3.484199 3.702042 3.471918 2.182697 1.095522 15 H 3.221853 3.232128 2.206765 1.096571 2.175012 16 H 3.907939 3.317094 2.203495 1.096769 2.179831 17 H 2.680444 2.081671 1.095324 2.210056 3.295643 18 H 3.358337 2.092292 1.094764 2.209167 3.209878 19 H 1.095406 2.083130 2.616782 3.199529 3.224353 20 H 1.094142 2.099453 3.359464 3.911583 3.306450 6 7 8 9 10 6 C 0.000000 7 H 1.096484 0.000000 8 H 1.097008 1.762163 0.000000 9 C 2.500625 3.463479 2.738942 0.000000 10 C 2.836207 3.856047 3.185773 1.530691 0.000000 11 O 3.891561 4.945166 4.039236 2.424187 1.206301 12 H 2.823436 3.814515 2.613492 1.096784 2.144573 13 H 3.474634 4.333046 3.777696 1.098823 2.158735 14 H 2.183053 2.504270 2.523997 2.181896 3.456551 15 H 2.721192 2.540897 3.741892 3.456548 3.899175 16 H 3.467735 3.758540 4.319491 2.788785 3.437454 17 H 3.398036 3.593116 4.436759 3.858355 3.322844 18 H 3.910747 4.456127 4.801461 3.147165 2.617310 19 H 2.212122 2.356648 2.971182 3.886908 3.300758 20 H 2.214156 2.908735 2.358208 3.380402 2.628335 11 12 13 14 15 11 O 0.000000 12 H 2.673862 0.000000 13 H 2.824397 1.759703 0.000000 14 H 4.529611 2.526615 2.575112 0.000000 15 H 5.088395 4.337674 3.756038 2.544066 0.000000 16 H 4.498134 3.777630 2.565328 2.492951 1.762825 17 H 4.252942 4.847838 4.229277 4.212011 2.357710 18 H 3.376303 4.212071 3.125659 4.107436 2.971836 19 H 4.164027 4.462746 4.764938 4.130495 3.222043 20 H 3.167930 3.588984 4.405022 4.209778 4.300773 16 17 18 19 20 16 H 0.000000 17 H 2.901654 0.000000 18 H 2.352366 1.757639 0.000000 19 H 4.268841 2.407218 3.614383 0.000000 20 H 4.888712 3.628358 4.170908 1.761084 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259939 1.165389 -1.106596 2 7 0 0.486428 1.065532 0.175066 3 6 0 -0.482150 0.918622 1.289319 4 6 0 -1.464236 -0.276769 1.082716 5 6 0 -1.000152 -1.048291 -0.166366 6 6 0 -1.110521 -0.115790 -1.390745 7 1 0 -2.160042 0.144195 -1.572927 8 1 0 -0.749264 -0.632019 -2.288758 9 6 0 0.482985 -1.421870 0.026300 10 6 0 1.306248 -0.133174 0.093504 11 8 0 2.510450 -0.092963 0.034840 12 1 0 0.871770 -2.036055 -0.795014 13 1 0 0.637114 -1.998983 0.948579 14 1 0 -1.606979 -1.948456 -0.313441 15 1 0 -2.492959 0.077180 0.945173 16 1 0 -1.466741 -0.935091 1.959933 17 1 0 -1.020151 1.869673 1.365415 18 1 0 0.093502 0.806982 2.213802 19 1 0 -0.893125 2.056067 -1.031212 20 1 0 0.464858 1.352779 -1.904532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4855081 1.6786641 1.6440092 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 483.8942065705 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.23D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005450 -0.004761 -0.000220 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.326183981 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027936 0.000012122 0.000022887 2 7 -0.000117205 -0.000034329 -0.000135294 3 6 0.000129617 0.000076075 0.000003548 4 6 -0.000075829 -0.000079921 0.000038495 5 6 0.000015090 0.000063080 -0.000003007 6 6 -0.000016487 -0.000068849 0.000030008 7 1 -0.000010566 0.000004570 -0.000009573 8 1 -0.000013777 0.000014442 -0.000008622 9 6 -0.000039583 -0.000031290 -0.000025912 10 6 0.000053059 0.000018960 0.000055266 11 8 0.000006541 -0.000022422 0.000009486 12 1 -0.000003234 0.000006631 -0.000017696 13 1 -0.000017589 -0.000002657 0.000005646 14 1 -0.000008590 0.000013030 0.000004133 15 1 0.000021702 0.000032149 -0.000012843 16 1 0.000026281 -0.000001667 0.000005864 17 1 0.000001985 0.000002023 0.000023115 18 1 -0.000018813 0.000013602 0.000009415 19 1 0.000024160 0.000000547 0.000004281 20 1 0.000015302 -0.000016096 0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135294 RMS 0.000040299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074151 RMS 0.000013325 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.35D-06 DEPred=-2.68D-06 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 8.4151D-01 2.1637D-01 Trust test= 5.04D-01 RLast= 7.21D-02 DXMaxT set to 5.00D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00046 0.00440 0.00668 0.01825 0.02235 Eigenvalues --- 0.02423 0.03634 0.03747 0.04311 0.04466 Eigenvalues --- 0.04803 0.05031 0.05157 0.05350 0.05545 Eigenvalues --- 0.05572 0.06241 0.07481 0.07563 0.07801 Eigenvalues --- 0.08129 0.08579 0.08742 0.09127 0.09166 Eigenvalues --- 0.09580 0.10002 0.10400 0.12054 0.13172 Eigenvalues --- 0.17772 0.19536 0.23975 0.24995 0.25773 Eigenvalues --- 0.26417 0.26885 0.27648 0.28909 0.31676 Eigenvalues --- 0.31940 0.31967 0.31974 0.31977 0.31995 Eigenvalues --- 0.32049 0.32079 0.32087 0.32127 0.32716 Eigenvalues --- 0.34140 0.35367 0.40399 1.01651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.51553721D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33585 -0.37829 -0.07114 0.35256 -0.23898 Iteration 1 RMS(Cart)= 0.00162175 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80909 -0.00004 -0.00016 -0.00002 -0.00018 2.80891 R2 2.95526 -0.00002 0.00027 -0.00026 0.00000 2.95527 R3 2.07002 0.00001 -0.00001 0.00001 0.00000 2.07001 R4 2.06763 -0.00001 0.00000 0.00000 0.00000 2.06763 R5 2.80374 0.00007 0.00027 0.00021 0.00048 2.80421 R6 2.74866 0.00000 -0.00010 0.00018 0.00008 2.74874 R7 2.94951 -0.00006 0.00014 -0.00025 -0.00011 2.94940 R8 2.06986 -0.00001 0.00001 -0.00004 -0.00003 2.06983 R9 2.06880 0.00001 -0.00003 0.00005 0.00003 2.06883 R10 2.90970 0.00003 -0.00007 0.00020 0.00013 2.90984 R11 2.07222 0.00002 -0.00001 0.00007 0.00006 2.07228 R12 2.07259 0.00001 -0.00001 0.00003 0.00002 2.07261 R13 2.91584 0.00002 -0.00023 0.00013 -0.00010 2.91575 R14 2.91311 0.00000 -0.00025 0.00003 -0.00022 2.91289 R15 2.07024 0.00001 0.00006 -0.00003 0.00004 2.07027 R16 2.07206 0.00000 0.00000 -0.00002 -0.00002 2.07204 R17 2.07305 0.00002 -0.00003 0.00007 0.00004 2.07309 R18 2.89259 -0.00001 0.00020 -0.00012 0.00008 2.89266 R19 2.07262 0.00001 0.00005 0.00004 0.00009 2.07271 R20 2.07648 0.00000 -0.00005 0.00002 -0.00003 2.07644 R21 2.27958 0.00000 -0.00002 0.00000 -0.00003 2.27955 A1 1.95489 0.00000 0.00026 0.00008 0.00033 1.95522 A2 1.86034 0.00000 0.00002 -0.00011 -0.00008 1.86026 A3 1.88355 -0.00001 -0.00017 0.00010 -0.00007 1.88348 A4 1.94361 0.00000 -0.00005 -0.00003 -0.00008 1.94354 A5 1.94776 0.00000 -0.00013 0.00004 -0.00008 1.94768 A6 1.86904 0.00000 0.00006 -0.00009 -0.00003 1.86901 A7 1.90328 0.00000 0.00009 -0.00002 0.00007 1.90334 A8 1.86504 0.00002 0.00082 0.00020 0.00101 1.86605 A9 1.90547 -0.00003 -0.00083 -0.00038 -0.00121 1.90426 A10 1.96838 0.00000 -0.00016 0.00005 -0.00013 1.96826 A11 1.86174 -0.00001 0.00012 -0.00004 0.00008 1.86182 A12 1.87656 -0.00001 -0.00027 0.00000 -0.00027 1.87630 A13 1.94458 0.00001 0.00021 0.00006 0.00027 1.94485 A14 1.94393 0.00000 -0.00002 0.00000 -0.00002 1.94391 A15 1.86309 0.00000 0.00013 -0.00008 0.00005 1.86315 A16 1.87705 0.00000 0.00020 0.00007 0.00026 1.87731 A17 1.93872 0.00001 -0.00013 0.00020 0.00007 1.93878 A18 1.93400 0.00000 -0.00005 -0.00007 -0.00012 1.93389 A19 1.92063 -0.00001 -0.00022 -0.00005 -0.00027 1.92036 A20 1.92704 0.00001 0.00016 0.00009 0.00025 1.92730 A21 1.86703 -0.00001 0.00005 -0.00024 -0.00020 1.86684 A22 1.89582 -0.00001 -0.00016 0.00006 -0.00010 1.89572 A23 1.88601 0.00000 0.00032 0.00008 0.00039 1.88640 A24 1.93229 0.00000 -0.00017 0.00008 -0.00009 1.93220 A25 1.89067 -0.00001 0.00004 -0.00035 -0.00031 1.89037 A26 1.92882 0.00001 -0.00002 0.00012 0.00010 1.92892 A27 1.92899 0.00000 0.00001 0.00000 0.00001 1.92900 A28 1.88812 0.00001 -0.00017 0.00008 -0.00010 1.88802 A29 1.93536 0.00000 -0.00004 -0.00002 -0.00006 1.93530 A30 1.93386 0.00000 -0.00010 0.00011 0.00001 1.93387 A31 1.92155 0.00000 -0.00001 0.00007 0.00006 1.92161 A32 1.91944 -0.00001 0.00021 -0.00012 0.00010 1.91953 A33 1.86583 0.00000 0.00012 -0.00012 0.00000 1.86583 A34 1.89538 0.00000 0.00026 0.00007 0.00032 1.89570 A35 1.96401 0.00000 -0.00034 -0.00005 -0.00038 1.96363 A36 1.94672 0.00000 0.00031 0.00004 0.00035 1.94707 A37 1.88986 0.00001 0.00003 0.00015 0.00018 1.89004 A38 1.90698 0.00000 -0.00025 -0.00014 -0.00039 1.90659 A39 1.85948 0.00000 -0.00002 -0.00008 -0.00010 1.85938 A40 1.97485 0.00001 0.00008 0.00010 0.00016 1.97501 A41 2.13875 -0.00001 0.00014 -0.00010 0.00004 2.13879 A42 2.16860 0.00001 -0.00016 0.00002 -0.00014 2.16847 D1 -1.06834 0.00000 0.00094 -0.00019 0.00075 -1.06759 D2 0.98918 -0.00002 0.00045 -0.00054 -0.00008 0.98910 D3 1.06145 0.00000 0.00105 -0.00025 0.00080 1.06225 D4 3.11897 -0.00002 0.00057 -0.00060 -0.00003 3.11894 D5 3.06412 0.00000 0.00105 -0.00036 0.00069 3.06481 D6 -1.16154 -0.00001 0.00056 -0.00071 -0.00015 -1.16169 D7 0.08607 0.00001 -0.00150 0.00049 -0.00101 0.08506 D8 2.19488 0.00001 -0.00164 0.00061 -0.00103 2.19385 D9 -2.01923 0.00001 -0.00159 0.00052 -0.00107 -2.02030 D10 -1.99537 0.00000 -0.00166 0.00059 -0.00107 -1.99644 D11 0.11344 0.00001 -0.00181 0.00071 -0.00109 0.11235 D12 2.18252 0.00000 -0.00176 0.00062 -0.00114 2.18138 D13 2.20013 0.00000 -0.00162 0.00070 -0.00093 2.19920 D14 -1.97425 0.00001 -0.00177 0.00082 -0.00095 -1.97520 D15 0.09483 0.00000 -0.00171 0.00073 -0.00099 0.09384 D16 0.95276 0.00000 0.00031 -0.00026 0.00005 0.95281 D17 -1.18746 -0.00001 0.00007 -0.00033 -0.00026 -1.18773 D18 3.10253 0.00000 -0.00002 -0.00022 -0.00024 3.10229 D19 -1.07912 -0.00001 -0.00026 -0.00027 -0.00052 -1.07964 D20 3.06384 -0.00002 -0.00050 -0.00034 -0.00084 3.06301 D21 1.07065 -0.00001 -0.00058 -0.00024 -0.00081 1.06984 D22 -1.14263 0.00002 0.00265 0.00063 0.00328 -1.13935 D23 1.95321 0.00000 0.00391 0.00108 0.00500 1.95821 D24 0.91346 0.00001 0.00277 0.00052 0.00328 0.91674 D25 -2.27389 0.00000 0.00404 0.00097 0.00500 -2.26889 D26 0.11667 0.00001 -0.00078 0.00025 -0.00053 0.11614 D27 -1.98598 0.00001 -0.00055 0.00015 -0.00040 -1.98638 D28 2.22438 0.00002 -0.00049 0.00037 -0.00012 2.22426 D29 2.20981 0.00000 -0.00059 0.00027 -0.00032 2.20949 D30 0.10715 0.00000 -0.00037 0.00017 -0.00020 0.10696 D31 -1.96567 0.00001 -0.00031 0.00039 0.00009 -1.96558 D32 -1.99515 0.00001 -0.00030 0.00022 -0.00008 -1.99523 D33 2.18538 0.00001 -0.00008 0.00012 0.00004 2.18543 D34 0.11256 0.00002 -0.00002 0.00034 0.00032 0.11289 D35 -1.10094 0.00001 0.00014 0.00009 0.00023 -1.10071 D36 0.94662 0.00000 0.00028 -0.00024 0.00003 0.94665 D37 3.06137 0.00000 0.00038 -0.00014 0.00024 3.06161 D38 1.01310 0.00002 -0.00003 0.00035 0.00032 1.01341 D39 3.06065 0.00001 0.00011 0.00001 0.00011 3.06077 D40 -1.10778 0.00001 0.00021 0.00011 0.00032 -1.10746 D41 3.07016 0.00001 -0.00001 0.00007 0.00007 3.07022 D42 -1.16547 0.00000 0.00013 -0.00026 -0.00014 -1.16561 D43 0.94928 0.00000 0.00023 -0.00016 0.00007 0.94935 D44 0.99053 -0.00001 0.00103 -0.00048 0.00055 0.99108 D45 -1.12685 -0.00001 0.00120 -0.00054 0.00065 -1.12620 D46 3.10480 0.00000 0.00093 -0.00037 0.00056 3.10536 D47 -1.05405 0.00000 0.00072 -0.00041 0.00031 -1.05374 D48 3.11175 0.00000 0.00088 -0.00047 0.00041 3.11217 D49 1.06022 0.00001 0.00062 -0.00030 0.00032 1.06054 D50 3.11353 0.00000 0.00070 -0.00026 0.00044 3.11397 D51 0.99615 0.00000 0.00087 -0.00033 0.00054 0.99668 D52 -1.05539 0.00000 0.00060 -0.00015 0.00044 -1.05494 D53 -1.11797 0.00001 0.00207 0.00051 0.00258 -1.11538 D54 3.07326 0.00000 0.00208 0.00030 0.00238 3.07564 D55 0.98453 0.00000 0.00212 0.00041 0.00253 0.98706 D56 0.93291 0.00000 0.00208 0.00043 0.00251 0.93542 D57 -1.15905 -0.00001 0.00209 0.00023 0.00231 -1.15674 D58 3.03541 -0.00001 0.00213 0.00033 0.00246 3.03787 D59 3.04841 0.00001 0.00208 0.00036 0.00244 3.05085 D60 0.95645 0.00000 0.00209 0.00015 0.00224 0.95869 D61 -1.13227 0.00000 0.00213 0.00026 0.00239 -1.12989 D62 0.15974 -0.00003 -0.00342 -0.00065 -0.00407 0.15567 D63 -2.93518 -0.00001 -0.00471 -0.00111 -0.00582 -2.94101 D64 2.29732 -0.00002 -0.00366 -0.00058 -0.00424 2.29309 D65 -0.79760 -0.00001 -0.00496 -0.00103 -0.00599 -0.80359 D66 -1.96720 -0.00002 -0.00380 -0.00066 -0.00446 -1.97166 D67 1.22106 0.00000 -0.00510 -0.00112 -0.00622 1.21485 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.012055 0.001800 NO RMS Displacement 0.001622 0.001200 NO Predicted change in Energy=-2.702834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008493 0.017968 0.026532 2 7 0 -0.066031 -0.120550 1.505354 3 6 0 1.308339 -0.017572 2.055390 4 6 0 2.040191 1.287775 1.612201 5 6 0 1.019579 2.159176 0.857183 6 6 0 0.569406 1.403805 -0.410668 7 1 0 1.417290 1.275746 -1.094005 8 1 0 -0.187102 1.989639 -0.947295 9 6 0 -0.209386 2.353574 1.767056 10 6 0 -0.862748 0.989674 2.003771 11 8 0 -1.948446 0.835149 2.506273 12 1 0 -0.958098 3.021749 1.324327 13 1 0 0.069895 2.794014 2.734212 14 1 0 1.458091 3.127449 0.591918 15 1 0 2.893527 1.060307 0.962114 16 1 0 2.435151 1.827273 2.481612 17 1 0 1.847574 -0.911203 1.723196 18 1 0 1.232363 -0.081971 3.145629 19 1 0 0.611805 -0.806755 -0.340854 20 1 0 -1.017701 -0.139346 -0.365771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486409 0.000000 3 C 2.419003 1.483926 0.000000 4 C 2.885111 2.535935 1.560755 0.000000 5 C 2.516284 2.606880 2.501463 1.539818 0.000000 6 C 1.563859 2.529541 2.940710 2.503731 1.542947 7 H 2.206913 3.302506 3.406352 2.776996 2.178476 8 H 2.206293 3.237752 3.909138 3.464747 2.177375 9 C 2.919732 2.492053 2.830010 2.494093 1.541433 10 C 2.362930 1.454570 2.393915 2.944359 2.495107 11 O 3.252740 2.336383 3.396627 4.112598 3.644410 12 H 3.407158 3.271482 3.861173 3.475525 2.207592 13 H 3.878674 3.165952 3.146357 2.722082 2.197307 14 H 3.484164 3.702271 3.472079 2.182709 1.095541 15 H 3.222345 3.232416 2.206785 1.096603 2.174903 16 H 3.907992 3.317078 2.203367 1.096780 2.180085 17 H 2.680861 2.081939 1.095309 2.210186 3.295873 18 H 3.358345 2.092324 1.094779 2.209115 3.210141 19 H 1.095404 2.082984 2.617242 3.200276 3.224642 20 H 1.094143 2.099319 3.359660 3.911490 3.305954 6 7 8 9 10 6 C 0.000000 7 H 1.096474 0.000000 8 H 1.097030 1.762169 0.000000 9 C 2.500211 3.463157 2.738731 0.000000 10 C 2.837620 3.857023 3.188294 1.530732 0.000000 11 O 3.895060 4.948162 4.045036 2.424126 1.206286 12 H 2.821563 3.813046 2.611504 1.096830 2.144776 13 H 3.474545 4.333112 3.777110 1.098807 2.158475 14 H 2.183091 2.504557 2.523975 2.181814 3.456835 15 H 2.721040 2.540338 3.741628 3.456666 3.898672 16 H 3.467796 3.758359 4.319720 2.789472 3.435993 17 H 3.397992 3.592285 4.436926 3.858986 3.322333 18 H 3.910791 4.455569 4.801924 3.148171 2.615675 19 H 2.212068 2.356449 2.970832 3.886556 3.301322 20 H 2.214100 2.908950 2.358101 3.378901 2.629339 11 12 13 14 15 11 O 0.000000 12 H 2.675632 0.000000 13 H 2.821845 1.759661 0.000000 14 H 4.530330 2.526968 2.574431 0.000000 15 H 5.087222 4.337450 3.757522 2.543737 0.000000 16 H 4.494534 3.778917 2.567651 2.493200 1.762731 17 H 4.251202 4.847577 4.232130 4.212148 2.357989 18 H 3.371562 4.212878 3.129199 4.107648 2.971869 19 H 4.166157 4.460366 4.766050 4.130886 3.223337 20 H 3.172470 3.585039 4.404244 4.209354 4.301180 16 17 18 19 20 16 H 0.000000 17 H 2.901670 0.000000 18 H 2.352197 1.757676 0.000000 19 H 4.269544 2.407974 3.614688 0.000000 20 H 4.888494 3.628960 4.170853 1.761064 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263728 1.159384 -1.112763 2 7 0 0.486851 1.066728 0.166870 3 6 0 -0.478083 0.925444 1.285341 4 6 0 -1.460215 -0.271458 1.088368 5 6 0 -1.000581 -1.049278 -0.158537 6 6 0 -1.115756 -0.122973 -1.387106 7 1 0 -2.165922 0.136436 -1.566308 8 1 0 -0.758290 -0.643733 -2.284047 9 6 0 0.483313 -1.421552 0.029839 10 6 0 1.306545 -0.132481 0.090885 11 8 0 2.510818 -0.092795 0.033649 12 1 0 0.869111 -2.037821 -0.791385 13 1 0 0.641388 -1.996179 0.952981 14 1 0 -1.607813 -1.950298 -0.298689 15 1 0 -2.489670 0.081186 0.952710 16 1 0 -1.459337 -0.925076 1.969111 17 1 0 -1.016051 1.876739 1.358356 18 1 0 0.100975 0.818783 2.208301 19 1 0 -0.896355 2.050702 -1.040341 20 1 0 0.458496 1.342025 -1.914127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4853190 1.6784271 1.6438182 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 483.8785116897 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.24D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002531 -0.001266 -0.000051 Ang= 0.32 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -403.326182618 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026514 0.000037239 0.000014758 2 7 -0.000028577 -0.000014020 -0.000051748 3 6 0.000046347 0.000049760 -0.000007759 4 6 -0.000041955 -0.000046623 0.000017303 5 6 0.000015545 0.000031128 -0.000000885 6 6 -0.000014711 -0.000069020 0.000012811 7 1 -0.000003732 0.000009852 -0.000014845 8 1 -0.000001641 0.000012508 0.000001773 9 6 -0.000040829 -0.000030351 -0.000009133 10 6 0.000023515 0.000016751 0.000035280 11 8 -0.000001679 -0.000019293 0.000002169 12 1 -0.000000726 -0.000001604 -0.000007501 13 1 -0.000015006 -0.000001193 0.000005899 14 1 -0.000012617 -0.000002349 -0.000000280 15 1 0.000005534 0.000022674 -0.000002036 16 1 0.000006126 0.000019277 -0.000002080 17 1 0.000009510 0.000000514 0.000008378 18 1 -0.000002344 0.000006059 -0.000000636 19 1 0.000019024 -0.000000904 0.000001875 20 1 0.000011702 -0.000020405 -0.000003343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069020 RMS 0.000022165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040170 RMS 0.000006990 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= 1.36D-06 DEPred=-2.70D-07 R=-5.04D+00 Trust test=-5.04D+00 RLast= 1.76D-02 DXMaxT set to 2.50D-01 ITU= -1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00040 0.00312 0.00656 0.01797 0.02233 Eigenvalues --- 0.02393 0.03649 0.03747 0.04298 0.04474 Eigenvalues --- 0.04802 0.04981 0.05217 0.05327 0.05545 Eigenvalues --- 0.05579 0.06359 0.07486 0.07627 0.07719 Eigenvalues --- 0.08187 0.08480 0.08719 0.09112 0.09164 Eigenvalues --- 0.09578 0.09997 0.10273 0.12067 0.13275 Eigenvalues --- 0.17788 0.19586 0.24143 0.24986 0.25780 Eigenvalues --- 0.26317 0.26911 0.27539 0.29008 0.31874 Eigenvalues --- 0.31942 0.31968 0.31974 0.31977 0.32012 Eigenvalues --- 0.32048 0.32066 0.32141 0.32165 0.32742 Eigenvalues --- 0.33655 0.34892 0.40452 1.01657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.77799151D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65414 -0.64968 -0.08493 0.09720 -0.01673 Iteration 1 RMS(Cart)= 0.00068476 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80891 -0.00001 -0.00013 0.00003 -0.00010 2.80881 R2 2.95527 -0.00003 -0.00009 -0.00010 -0.00019 2.95507 R3 2.07001 0.00000 0.00000 0.00002 0.00001 2.07003 R4 2.06763 0.00000 -0.00001 0.00002 0.00001 2.06764 R5 2.80421 0.00001 0.00022 0.00001 0.00022 2.80444 R6 2.74874 0.00001 0.00000 0.00008 0.00008 2.74882 R7 2.94940 -0.00004 -0.00014 -0.00007 -0.00021 2.94918 R8 2.06983 0.00000 -0.00002 0.00004 0.00001 2.06984 R9 2.06883 0.00000 0.00002 -0.00001 0.00000 2.06883 R10 2.90984 0.00000 0.00010 -0.00007 0.00003 2.90986 R11 2.07228 0.00000 0.00006 -0.00003 0.00003 2.07231 R12 2.07261 0.00001 0.00002 0.00000 0.00003 2.07264 R13 2.91575 0.00001 0.00000 -0.00002 -0.00002 2.91573 R14 2.91289 0.00001 -0.00006 0.00004 -0.00002 2.91287 R15 2.07027 -0.00001 0.00001 -0.00004 -0.00003 2.07025 R16 2.07204 0.00001 0.00000 0.00003 0.00002 2.07206 R17 2.07309 0.00001 0.00005 -0.00002 0.00003 2.07312 R18 2.89266 -0.00002 0.00000 -0.00004 -0.00004 2.89262 R19 2.07271 0.00000 0.00004 -0.00002 0.00002 2.07273 R20 2.07644 0.00001 0.00000 0.00001 0.00001 2.07646 R21 2.27955 0.00000 -0.00001 0.00000 -0.00001 2.27954 A1 1.95522 0.00001 0.00010 0.00010 0.00020 1.95542 A2 1.86026 0.00000 -0.00006 -0.00004 -0.00010 1.86015 A3 1.88348 -0.00001 -0.00002 0.00004 0.00002 1.88351 A4 1.94354 0.00000 -0.00005 -0.00005 -0.00010 1.94343 A5 1.94768 0.00000 0.00002 0.00002 0.00004 1.94771 A6 1.86901 0.00000 -0.00001 -0.00007 -0.00007 1.86893 A7 1.90334 0.00000 0.00007 -0.00013 -0.00006 1.90329 A8 1.86605 0.00001 0.00053 0.00007 0.00060 1.86665 A9 1.90426 -0.00001 -0.00058 -0.00006 -0.00064 1.90362 A10 1.96826 0.00000 -0.00008 0.00001 -0.00007 1.96818 A11 1.86182 0.00000 0.00007 -0.00004 0.00003 1.86185 A12 1.87630 -0.00001 -0.00020 0.00004 -0.00016 1.87614 A13 1.94485 0.00000 0.00017 0.00001 0.00017 1.94502 A14 1.94391 0.00000 0.00001 0.00001 0.00002 1.94394 A15 1.86315 0.00000 0.00002 -0.00003 0.00000 1.86314 A16 1.87731 0.00000 0.00011 0.00003 0.00014 1.87745 A17 1.93878 0.00000 0.00012 -0.00003 0.00009 1.93887 A18 1.93389 0.00001 0.00000 0.00007 0.00008 1.93396 A19 1.92036 0.00000 -0.00016 -0.00001 -0.00017 1.92019 A20 1.92730 0.00000 0.00014 -0.00012 0.00001 1.92731 A21 1.86684 0.00000 -0.00022 0.00006 -0.00015 1.86668 A22 1.89572 0.00000 -0.00003 0.00001 -0.00002 1.89570 A23 1.88640 0.00000 0.00019 0.00001 0.00020 1.88660 A24 1.93220 0.00000 -0.00003 0.00000 -0.00003 1.93218 A25 1.89037 0.00000 -0.00022 -0.00001 -0.00023 1.89013 A26 1.92892 0.00000 0.00005 -0.00003 0.00003 1.92894 A27 1.92900 0.00000 0.00004 0.00001 0.00006 1.92905 A28 1.88802 0.00000 -0.00002 -0.00006 -0.00008 1.88794 A29 1.93530 0.00000 0.00003 0.00006 0.00009 1.93539 A30 1.93387 0.00001 0.00005 0.00007 0.00012 1.93399 A31 1.92161 0.00000 0.00007 0.00010 0.00016 1.92177 A32 1.91953 -0.00001 -0.00003 -0.00017 -0.00019 1.91934 A33 1.86583 0.00000 -0.00009 0.00000 -0.00009 1.86573 A34 1.89570 0.00000 0.00013 0.00002 0.00015 1.89585 A35 1.96363 -0.00001 -0.00023 -0.00004 -0.00027 1.96336 A36 1.94707 0.00000 0.00014 0.00007 0.00020 1.94728 A37 1.89004 0.00001 0.00019 0.00000 0.00019 1.89024 A38 1.90659 0.00000 -0.00018 -0.00003 -0.00021 1.90638 A39 1.85938 0.00000 -0.00006 -0.00002 -0.00007 1.85931 A40 1.97501 0.00000 0.00004 -0.00001 0.00004 1.97505 A41 2.13879 0.00000 -0.00001 0.00002 0.00001 2.13881 A42 2.16847 0.00001 -0.00001 -0.00001 -0.00002 2.16845 D1 -1.06759 0.00000 0.00014 -0.00014 0.00000 -1.06759 D2 0.98910 0.00000 -0.00022 -0.00024 -0.00045 0.98864 D3 1.06225 0.00000 0.00010 -0.00017 -0.00007 1.06218 D4 3.11894 0.00000 -0.00026 -0.00027 -0.00052 3.11841 D5 3.06481 0.00000 0.00006 -0.00026 -0.00019 3.06462 D6 -1.16169 -0.00001 -0.00030 -0.00035 -0.00065 -1.16234 D7 0.08506 0.00000 -0.00014 0.00025 0.00010 0.08517 D8 2.19385 0.00001 -0.00006 0.00036 0.00030 2.19415 D9 -2.02030 0.00001 -0.00012 0.00044 0.00032 -2.01998 D10 -1.99644 0.00000 -0.00011 0.00027 0.00017 -1.99628 D11 0.11235 0.00000 -0.00002 0.00038 0.00037 0.11271 D12 2.18138 0.00001 -0.00009 0.00047 0.00038 2.18176 D13 2.19920 0.00000 -0.00008 0.00038 0.00030 2.19951 D14 -1.97520 0.00001 0.00001 0.00049 0.00050 -1.97469 D15 0.09384 0.00001 -0.00006 0.00058 0.00052 0.09436 D16 0.95281 0.00000 -0.00012 -0.00009 -0.00021 0.95260 D17 -1.18773 0.00000 -0.00032 -0.00008 -0.00040 -1.18813 D18 3.10229 0.00000 -0.00029 -0.00005 -0.00034 3.10195 D19 -1.07964 -0.00001 -0.00047 -0.00007 -0.00054 -1.08018 D20 3.06301 -0.00001 -0.00067 -0.00005 -0.00073 3.06228 D21 1.06984 0.00000 -0.00064 -0.00002 -0.00067 1.06918 D22 -1.13935 0.00001 0.00141 0.00016 0.00157 -1.13778 D23 1.95821 0.00000 0.00205 0.00032 0.00237 1.96058 D24 0.91674 0.00001 0.00148 0.00001 0.00149 0.91823 D25 -2.26889 0.00000 0.00212 0.00018 0.00230 -2.26660 D26 0.11614 0.00000 0.00004 0.00009 0.00013 0.11627 D27 -1.98638 0.00000 0.00008 0.00011 0.00019 -1.98619 D28 2.22426 0.00000 0.00027 0.00000 0.00028 2.22454 D29 2.20949 0.00000 0.00019 0.00005 0.00024 2.20972 D30 0.10696 0.00000 0.00023 0.00007 0.00030 0.10726 D31 -1.96558 0.00000 0.00042 -0.00004 0.00039 -1.96520 D32 -1.99523 0.00000 0.00033 0.00003 0.00036 -1.99487 D33 2.18543 0.00000 0.00038 0.00005 0.00043 2.18586 D34 0.11289 0.00000 0.00057 -0.00006 0.00051 0.11340 D35 -1.10071 0.00000 0.00001 -0.00007 -0.00005 -1.10076 D36 0.94665 0.00000 -0.00017 -0.00007 -0.00024 0.94641 D37 3.06161 0.00000 -0.00001 -0.00004 -0.00006 3.06155 D38 1.01341 0.00001 0.00014 -0.00010 0.00004 1.01345 D39 3.06077 0.00000 -0.00004 -0.00010 -0.00014 3.06063 D40 -1.10746 0.00001 0.00011 -0.00007 0.00004 -1.10742 D41 3.07022 0.00000 -0.00014 -0.00010 -0.00024 3.06998 D42 -1.16561 -0.00001 -0.00032 -0.00010 -0.00042 -1.16603 D43 0.94935 0.00000 -0.00017 -0.00008 -0.00024 0.94911 D44 0.99108 0.00000 0.00003 -0.00015 -0.00012 0.99096 D45 -1.12620 0.00000 -0.00004 -0.00023 -0.00027 -1.12647 D46 3.10536 0.00000 0.00005 -0.00019 -0.00014 3.10522 D47 -1.05374 0.00000 -0.00006 -0.00016 -0.00021 -1.05395 D48 3.11217 0.00000 -0.00012 -0.00025 -0.00037 3.11180 D49 1.06054 0.00001 -0.00003 -0.00020 -0.00023 1.06030 D50 3.11397 0.00000 0.00000 -0.00015 -0.00015 3.11382 D51 0.99668 0.00000 -0.00006 -0.00024 -0.00030 0.99638 D52 -1.05494 0.00000 0.00003 -0.00020 -0.00017 -1.05511 D53 -1.11538 0.00000 0.00114 0.00004 0.00118 -1.11421 D54 3.07564 0.00000 0.00095 0.00005 0.00101 3.07665 D55 0.98706 0.00000 0.00109 0.00005 0.00114 0.98821 D56 0.93542 0.00000 0.00108 0.00005 0.00114 0.93656 D57 -1.15674 -0.00001 0.00090 0.00007 0.00096 -1.15578 D58 3.03787 0.00000 0.00103 0.00007 0.00110 3.03897 D59 3.05085 0.00000 0.00103 0.00002 0.00105 3.05190 D60 0.95869 0.00000 0.00085 0.00003 0.00088 0.95957 D61 -1.12989 0.00000 0.00098 0.00003 0.00101 -1.12887 D62 0.15567 -0.00001 -0.00174 -0.00003 -0.00177 0.15390 D63 -2.94101 0.00000 -0.00239 -0.00020 -0.00259 -2.94360 D64 2.29309 -0.00001 -0.00182 -0.00006 -0.00189 2.29120 D65 -0.80359 0.00000 -0.00248 -0.00023 -0.00271 -0.80630 D66 -1.97166 -0.00001 -0.00188 -0.00010 -0.00198 -1.97364 D67 1.21485 0.00000 -0.00254 -0.00027 -0.00280 1.21204 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005286 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-7.728630D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008367 0.018217 0.026274 2 7 0 -0.066243 -0.120617 1.505001 3 6 0 1.308140 -0.017743 2.055343 4 6 0 2.040032 1.287492 1.612289 5 6 0 1.019647 2.159144 0.857225 6 6 0 0.569565 1.403975 -0.410766 7 1 0 1.417376 1.276031 -1.094234 8 1 0 -0.186884 1.990067 -0.947229 9 6 0 -0.209656 2.353562 1.766622 10 6 0 -0.862464 0.989598 2.004358 11 8 0 -1.947112 0.834934 2.509071 12 1 0 -0.958388 3.021150 1.323012 13 1 0 0.068920 2.794877 2.733591 14 1 0 1.458357 3.127365 0.592158 15 1 0 2.893380 1.060107 0.962163 16 1 0 2.435145 1.826913 2.481696 17 1 0 1.847340 -0.911501 1.723417 18 1 0 1.231768 -0.082037 3.145562 19 1 0 0.612092 -0.806427 -0.341039 20 1 0 -1.017442 -0.139205 -0.366338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486357 0.000000 3 C 2.419009 1.484044 0.000000 4 C 2.884863 2.535877 1.560641 0.000000 5 C 2.516120 2.606929 2.501510 1.539833 0.000000 6 C 1.563757 2.529585 2.940828 2.503715 1.542937 7 H 2.206894 3.302692 3.406702 2.777246 2.178593 8 H 2.206302 3.237742 3.909199 3.464663 2.177236 9 C 2.919446 2.492102 2.830221 2.494277 1.541423 10 C 2.363446 1.454614 2.393503 2.943966 2.495213 11 O 3.254233 2.336429 3.395525 4.111732 3.644692 12 H 3.406124 3.271046 3.861130 3.475597 2.207404 13 H 3.878837 3.166672 3.147462 2.723015 2.197450 14 H 3.484007 3.702307 3.472057 2.182692 1.095527 15 H 3.222043 3.232360 2.206760 1.096618 2.174804 16 H 3.907842 3.317189 2.203332 1.096795 2.180119 17 H 2.681103 2.082067 1.095315 2.210214 3.296092 18 H 3.358264 2.092309 1.094780 2.209033 3.210043 19 H 1.095411 2.082868 2.617089 3.199843 3.224367 20 H 1.094148 2.099294 3.359706 3.911339 3.305941 6 7 8 9 10 6 C 0.000000 7 H 1.096486 0.000000 8 H 1.097046 1.762131 0.000000 9 C 2.499984 3.463062 2.738181 0.000000 10 C 2.838175 3.857588 3.188920 1.530710 0.000000 11 O 3.896526 4.949560 4.047066 2.424090 1.206282 12 H 2.820617 3.812188 2.610047 1.096843 2.144909 13 H 3.474512 4.333298 3.776452 1.098814 2.158307 14 H 2.183089 2.504602 2.523881 2.181835 3.456958 15 H 2.720899 2.540468 3.741474 3.456734 3.898398 16 H 3.467794 3.758536 4.319627 2.789921 3.435574 17 H 3.398363 3.592954 4.437286 3.859239 3.322069 18 H 3.910781 4.455857 4.801783 3.148224 2.614681 19 H 2.211910 2.356356 2.970892 3.886262 3.301652 20 H 2.214040 2.908792 2.358190 3.378746 2.630287 11 12 13 14 15 11 O 0.000000 12 H 2.676536 0.000000 13 H 2.820668 1.759629 0.000000 14 H 4.530674 2.527070 2.574261 0.000000 15 H 5.086648 4.337283 3.758319 2.543571 0.000000 16 H 4.493210 3.779526 2.568935 2.493120 1.762655 17 H 4.250312 4.847491 4.233257 4.212302 2.358165 18 H 3.369159 4.212866 3.130267 4.107490 2.971982 19 H 4.167339 4.459352 4.766317 4.130585 3.222818 20 H 3.175091 3.584025 4.404382 4.209367 4.300906 16 17 18 19 20 16 H 0.000000 17 H 2.901622 0.000000 18 H 2.352217 1.757679 0.000000 19 H 4.269172 2.408081 3.614571 0.000000 20 H 4.888484 3.629117 4.170809 1.761024 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265803 1.155700 -1.116416 2 7 0 0.486974 1.067406 0.162172 3 6 0 -0.476136 0.929513 1.282793 4 6 0 -1.458365 -0.268023 1.091127 5 6 0 -1.000730 -1.049867 -0.154013 6 6 0 -1.118018 -0.127551 -1.385366 7 1 0 -2.168491 0.131075 -1.563969 8 1 0 -0.761820 -0.651311 -2.281084 9 6 0 0.483564 -1.421330 0.032728 10 6 0 1.306711 -0.132046 0.089729 11 8 0 2.511013 -0.092546 0.033023 12 1 0 0.867890 -2.039371 -0.787871 13 1 0 0.643531 -1.993943 0.956804 14 1 0 -1.608129 -1.951364 -0.290205 15 1 0 -2.488104 0.083994 0.955874 16 1 0 -1.456221 -0.918835 1.973962 17 1 0 -1.013951 1.881045 1.353900 18 1 0 0.104635 0.825663 2.204998 19 1 0 -0.898554 2.047074 -1.045678 20 1 0 0.454955 1.336113 -1.919608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4853013 1.6783326 1.6437519 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 483.8751418819 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.24D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001577 -0.000595 -0.000055 Ang= 0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -403.326181533 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009564 0.000006678 -0.000001884 2 7 0.000008927 -0.000000413 -0.000003163 3 6 0.000002190 0.000005794 -0.000000818 4 6 0.000001763 0.000010554 0.000004301 5 6 0.000001275 -0.000000873 0.000001940 6 6 -0.000010238 -0.000010512 -0.000000113 7 1 -0.000002258 0.000005942 -0.000000205 8 1 -0.000004132 -0.000002582 -0.000000322 9 6 -0.000011621 -0.000006600 -0.000004045 10 6 -0.000000906 -0.000007422 0.000005029 11 8 0.000002412 -0.000015390 -0.000001802 12 1 -0.000009924 -0.000008251 -0.000001868 13 1 -0.000010300 -0.000001639 -0.000002589 14 1 -0.000012391 0.000004719 -0.000000294 15 1 -0.000001230 0.000013042 0.000002105 16 1 -0.000005439 0.000013788 -0.000000493 17 1 0.000012236 0.000007438 0.000002772 18 1 0.000008033 0.000003477 0.000000772 19 1 0.000012811 -0.000002304 0.000003185 20 1 0.000009227 -0.000015447 -0.000002509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015447 RMS 0.000006912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006303 RMS 0.000001289 Search for a local minimum. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= 1.09D-06 DEPred=-7.73D-08 R=-1.40D+01 Trust test=-1.40D+01 RLast= 8.08D-03 DXMaxT set to 1.25D-01 ITU= -1 -1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00035 0.00280 0.00633 0.01790 0.02246 Eigenvalues --- 0.02385 0.03648 0.03736 0.04294 0.04484 Eigenvalues --- 0.04792 0.04937 0.05216 0.05320 0.05545 Eigenvalues --- 0.05577 0.06471 0.07445 0.07545 0.07743 Eigenvalues --- 0.08182 0.08460 0.08722 0.09065 0.09273 Eigenvalues --- 0.09604 0.09973 0.10142 0.12051 0.13252 Eigenvalues --- 0.17798 0.19499 0.24010 0.24966 0.25407 Eigenvalues --- 0.26223 0.26815 0.27449 0.28547 0.31783 Eigenvalues --- 0.31944 0.31968 0.31975 0.31980 0.32019 Eigenvalues --- 0.32050 0.32067 0.32151 0.32176 0.32739 Eigenvalues --- 0.33739 0.34559 0.40511 1.01625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.56833176D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12053 -0.09389 -0.04863 0.01373 0.00826 Iteration 1 RMS(Cart)= 0.00021964 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80881 0.00000 -0.00001 0.00001 0.00000 2.80880 R2 2.95507 -0.00001 -0.00005 0.00000 -0.00005 2.95502 R3 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R4 2.06764 0.00000 0.00000 0.00001 0.00000 2.06764 R5 2.80444 0.00000 0.00000 0.00000 0.00000 2.80444 R6 2.74882 0.00000 0.00000 0.00000 0.00000 2.74883 R7 2.94918 0.00000 -0.00006 0.00002 -0.00004 2.94915 R8 2.06984 0.00000 0.00000 0.00000 0.00000 2.06985 R9 2.06883 0.00000 0.00000 0.00000 0.00000 2.06884 R10 2.90986 0.00000 0.00001 0.00000 0.00001 2.90987 R11 2.07231 0.00000 0.00001 -0.00001 0.00000 2.07231 R12 2.07264 0.00000 0.00001 0.00000 0.00000 2.07264 R13 2.91573 0.00000 0.00002 0.00000 0.00003 2.91575 R14 2.91287 0.00000 0.00002 -0.00001 0.00001 2.91288 R15 2.07025 0.00000 -0.00001 0.00000 0.00000 2.07024 R16 2.07206 0.00000 0.00000 -0.00001 0.00000 2.07205 R17 2.07312 0.00000 0.00001 0.00000 0.00001 2.07313 R18 2.89262 0.00000 -0.00002 0.00002 0.00000 2.89262 R19 2.07273 0.00000 0.00000 0.00000 -0.00001 2.07273 R20 2.07646 0.00000 0.00001 -0.00001 0.00000 2.07646 R21 2.27954 0.00000 0.00000 0.00000 0.00000 2.27954 A1 1.95542 0.00000 -0.00001 -0.00001 -0.00002 1.95540 A2 1.86015 0.00000 -0.00001 -0.00003 -0.00004 1.86012 A3 1.88351 0.00000 0.00001 0.00003 0.00004 1.88355 A4 1.94343 0.00000 -0.00001 0.00001 0.00000 1.94343 A5 1.94771 0.00000 0.00002 0.00002 0.00004 1.94775 A6 1.86893 0.00000 0.00000 -0.00002 -0.00002 1.86891 A7 1.90329 0.00000 -0.00001 -0.00001 -0.00002 1.90327 A8 1.86665 0.00000 0.00001 0.00002 0.00003 1.86667 A9 1.90362 0.00000 -0.00001 0.00000 -0.00001 1.90362 A10 1.96818 0.00000 0.00000 -0.00001 0.00000 1.96818 A11 1.86185 0.00000 0.00000 0.00001 0.00001 1.86186 A12 1.87614 0.00000 -0.00002 0.00003 0.00000 1.87614 A13 1.94502 0.00000 0.00002 -0.00001 0.00001 1.94503 A14 1.94394 0.00000 0.00001 0.00000 0.00000 1.94394 A15 1.86314 0.00000 -0.00001 -0.00002 -0.00003 1.86312 A16 1.87745 0.00000 0.00000 -0.00001 -0.00001 1.87744 A17 1.93887 0.00000 0.00004 -0.00003 0.00001 1.93888 A18 1.93396 0.00000 0.00002 0.00000 0.00002 1.93399 A19 1.92019 0.00000 -0.00001 0.00001 -0.00001 1.92018 A20 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A21 1.86668 0.00000 -0.00004 0.00003 -0.00001 1.86667 A22 1.89570 0.00000 0.00000 0.00005 0.00006 1.89576 A23 1.88660 0.00000 0.00000 0.00000 0.00000 1.88660 A24 1.93218 0.00000 0.00002 0.00000 0.00001 1.93219 A25 1.89013 0.00000 -0.00005 -0.00003 -0.00008 1.89005 A26 1.92894 0.00000 0.00001 0.00000 0.00001 1.92895 A27 1.92905 0.00000 0.00001 -0.00002 0.00000 1.92905 A28 1.88794 0.00000 0.00001 -0.00001 0.00000 1.88794 A29 1.93539 0.00000 0.00002 0.00000 0.00002 1.93540 A30 1.93399 0.00000 0.00003 0.00000 0.00003 1.93403 A31 1.92177 0.00000 0.00003 0.00000 0.00002 1.92179 A32 1.91934 0.00000 -0.00005 0.00000 -0.00005 1.91929 A33 1.86573 0.00000 -0.00004 0.00001 -0.00002 1.86571 A34 1.89585 0.00000 -0.00001 -0.00001 -0.00002 1.89583 A35 1.96336 0.00000 -0.00002 0.00000 -0.00001 1.96335 A36 1.94728 0.00000 -0.00001 0.00000 -0.00002 1.94726 A37 1.89024 0.00000 0.00004 -0.00002 0.00002 1.89026 A38 1.90638 0.00000 0.00001 0.00002 0.00003 1.90641 A39 1.85931 0.00000 0.00000 0.00000 0.00000 1.85931 A40 1.97505 0.00000 -0.00001 -0.00001 -0.00001 1.97504 A41 2.13881 0.00000 -0.00002 0.00001 -0.00001 2.13880 A42 2.16845 0.00000 0.00002 0.00000 0.00002 2.16846 D1 -1.06759 0.00000 -0.00015 -0.00012 -0.00027 -1.06786 D2 0.98864 0.00000 -0.00016 -0.00011 -0.00027 0.98837 D3 1.06218 0.00000 -0.00018 -0.00013 -0.00031 1.06187 D4 3.11841 0.00000 -0.00019 -0.00013 -0.00031 3.11810 D5 3.06462 0.00000 -0.00018 -0.00015 -0.00033 3.06428 D6 -1.16234 0.00000 -0.00019 -0.00015 -0.00034 -1.16267 D7 0.08517 0.00000 0.00026 0.00017 0.00043 0.08560 D8 2.19415 0.00000 0.00031 0.00016 0.00047 2.19462 D9 -2.01998 0.00000 0.00030 0.00017 0.00047 -2.01951 D10 -1.99628 0.00000 0.00028 0.00021 0.00049 -1.99578 D11 0.11271 0.00000 0.00034 0.00020 0.00053 0.11324 D12 2.18176 0.00000 0.00033 0.00021 0.00054 2.18230 D13 2.19951 0.00000 0.00028 0.00022 0.00050 2.20000 D14 -1.97469 0.00000 0.00033 0.00020 0.00053 -1.97416 D15 0.09436 0.00000 0.00032 0.00022 0.00054 0.09490 D16 0.95260 0.00000 -0.00011 -0.00002 -0.00013 0.95247 D17 -1.18813 0.00000 -0.00014 -0.00001 -0.00015 -1.18828 D18 3.10195 0.00000 -0.00012 0.00000 -0.00013 3.10183 D19 -1.08018 0.00000 -0.00012 -0.00003 -0.00015 -1.08033 D20 3.06228 0.00000 -0.00014 -0.00003 -0.00017 3.06211 D21 1.06918 0.00000 -0.00013 -0.00002 -0.00015 1.06903 D22 -1.13778 0.00000 -0.00010 -0.00003 -0.00013 -1.13791 D23 1.96058 0.00000 -0.00015 -0.00002 -0.00018 1.96040 D24 0.91823 0.00000 -0.00011 -0.00004 -0.00014 0.91809 D25 -2.26660 0.00000 -0.00016 -0.00003 -0.00019 -2.26679 D26 0.11627 0.00000 0.00020 0.00005 0.00025 0.11652 D27 -1.98619 0.00000 0.00019 0.00006 0.00026 -1.98594 D28 2.22454 0.00000 0.00021 0.00004 0.00025 2.22479 D29 2.20972 0.00000 0.00021 0.00005 0.00027 2.20999 D30 0.10726 0.00000 0.00021 0.00007 0.00028 0.10754 D31 -1.96520 0.00000 0.00023 0.00004 0.00027 -1.96493 D32 -1.99487 0.00000 0.00022 0.00002 0.00024 -1.99462 D33 2.18586 0.00000 0.00022 0.00004 0.00025 2.18611 D34 0.11340 0.00000 0.00024 0.00001 0.00025 0.11365 D35 -1.10076 0.00000 -0.00007 -0.00001 -0.00008 -1.10084 D36 0.94641 0.00000 -0.00013 -0.00001 -0.00014 0.94627 D37 3.06155 0.00000 -0.00010 -0.00004 -0.00013 3.06142 D38 1.01345 0.00000 -0.00003 -0.00004 -0.00008 1.01337 D39 3.06063 0.00000 -0.00009 -0.00005 -0.00014 3.06049 D40 -1.10742 0.00000 -0.00006 -0.00007 -0.00014 -1.10755 D41 3.06998 0.00000 -0.00010 0.00000 -0.00010 3.06988 D42 -1.16603 0.00000 -0.00015 -0.00001 -0.00016 -1.16619 D43 0.94911 0.00000 -0.00012 -0.00003 -0.00015 0.94896 D44 0.99096 0.00000 -0.00018 -0.00011 -0.00029 0.99067 D45 -1.12647 0.00000 -0.00023 -0.00010 -0.00033 -1.12680 D46 3.10522 0.00000 -0.00017 -0.00011 -0.00028 3.10494 D47 -1.05395 0.00000 -0.00016 -0.00013 -0.00029 -1.05424 D48 3.11180 0.00000 -0.00021 -0.00011 -0.00032 3.11148 D49 1.06030 0.00000 -0.00015 -0.00013 -0.00028 1.06003 D50 3.11382 0.00000 -0.00015 -0.00009 -0.00024 3.11358 D51 0.99638 0.00000 -0.00020 -0.00007 -0.00027 0.99611 D52 -1.05511 0.00000 -0.00014 -0.00009 -0.00023 -1.05534 D53 -1.11421 0.00000 -0.00007 -0.00005 -0.00012 -1.11433 D54 3.07665 0.00000 -0.00010 -0.00003 -0.00013 3.07652 D55 0.98821 0.00000 -0.00008 -0.00003 -0.00011 0.98809 D56 0.93656 0.00000 -0.00009 -0.00001 -0.00010 0.93646 D57 -1.15578 0.00000 -0.00012 0.00002 -0.00011 -1.15588 D58 3.03897 0.00000 -0.00010 0.00001 -0.00009 3.03888 D59 3.05190 0.00000 -0.00010 -0.00004 -0.00014 3.05176 D60 0.95957 0.00000 -0.00013 -0.00001 -0.00015 0.95942 D61 -1.12887 0.00000 -0.00011 -0.00002 -0.00013 -1.12900 D62 0.15390 0.00000 0.00017 0.00007 0.00023 0.15414 D63 -2.94360 0.00000 0.00023 0.00006 0.00029 -2.94331 D64 2.29120 0.00000 0.00016 0.00006 0.00022 2.29142 D65 -0.80630 0.00000 0.00023 0.00005 0.00027 -0.80603 D66 -1.97364 0.00000 0.00018 0.00007 0.00025 -1.97339 D67 1.21204 0.00000 0.00025 0.00006 0.00030 1.21234 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-4.452826D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4864 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5638 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.484 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4546 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5606 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0953 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0948 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5398 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0968 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5429 -DE/DX = 0.0 ! ! R14 R(5,9) 1.5414 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0955 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0965 -DE/DX = 0.0 ! ! R17 R(6,8) 1.097 -DE/DX = 0.0 ! ! R18 R(9,10) 1.5307 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0968 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0988 -DE/DX = 0.0 ! ! R21 R(10,11) 1.2063 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0373 -DE/DX = 0.0 ! ! A2 A(2,1,19) 106.579 -DE/DX = 0.0 ! ! A3 A(2,1,20) 107.9169 -DE/DX = 0.0 ! ! A4 A(6,1,19) 111.3506 -DE/DX = 0.0 ! ! A5 A(6,1,20) 111.5958 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.0821 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0504 -DE/DX = 0.0 ! ! A8 A(1,2,10) 106.9509 -DE/DX = 0.0 ! ! A9 A(3,2,10) 109.0695 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7687 -DE/DX = 0.0 ! ! A11 A(2,3,17) 106.676 -DE/DX = 0.0 ! ! A12 A(2,3,18) 107.4947 -DE/DX = 0.0 ! ! A13 A(4,3,17) 111.4413 -DE/DX = 0.0 ! ! A14 A(4,3,18) 111.3794 -DE/DX = 0.0 ! ! A15 A(17,3,18) 106.7502 -DE/DX = 0.0 ! ! A16 A(3,4,5) 107.57 -DE/DX = 0.0 ! ! A17 A(3,4,15) 111.0893 -DE/DX = 0.0 ! ! A18 A(3,4,16) 110.8078 -DE/DX = 0.0 ! ! A19 A(5,4,15) 110.0188 -DE/DX = 0.0 ! ! A20 A(5,4,16) 110.4268 -DE/DX = 0.0 ! ! A21 A(15,4,16) 106.953 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.6158 -DE/DX = 0.0 ! ! A23 A(4,5,9) 108.0942 -DE/DX = 0.0 ! ! A24 A(4,5,14) 110.7056 -DE/DX = 0.0 ! ! A25 A(6,5,9) 108.2966 -DE/DX = 0.0 ! ! A26 A(6,5,14) 110.5202 -DE/DX = 0.0 ! ! A27 A(9,5,14) 110.5266 -DE/DX = 0.0 ! ! A28 A(1,6,5) 108.171 -DE/DX = 0.0 ! ! A29 A(1,6,7) 110.8894 -DE/DX = 0.0 ! ! A30 A(1,6,8) 110.8096 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.1094 -DE/DX = 0.0 ! ! A32 A(5,6,8) 109.97 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.8987 -DE/DX = 0.0 ! ! A34 A(5,9,10) 108.6241 -DE/DX = 0.0 ! ! A35 A(5,9,12) 112.4923 -DE/DX = 0.0 ! ! A36 A(5,9,13) 111.5709 -DE/DX = 0.0 ! ! A37 A(10,9,12) 108.3026 -DE/DX = 0.0 ! ! A38 A(10,9,13) 109.2278 -DE/DX = 0.0 ! ! A39 A(12,9,13) 106.5305 -DE/DX = 0.0 ! ! A40 A(2,10,9) 113.1622 -DE/DX = 0.0 ! ! A41 A(2,10,11) 122.5447 -DE/DX = 0.0 ! ! A42 A(9,10,11) 124.2429 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -61.1682 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 56.6451 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.8586 -DE/DX = 0.0 ! ! D4 D(19,1,2,10) 178.6719 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 175.5896 -DE/DX = 0.0 ! ! D6 D(20,1,2,10) -66.597 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 4.8796 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 125.7157 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -115.7364 -DE/DX = 0.0 ! ! D10 D(19,1,6,5) -114.3782 -DE/DX = 0.0 ! ! D11 D(19,1,6,7) 6.4579 -DE/DX = 0.0 ! ! D12 D(19,1,6,8) 125.0057 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 126.0224 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -113.1415 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 5.4064 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 54.5799 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -68.0749 -DE/DX = 0.0 ! ! D18 D(1,2,3,18) 177.7289 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) -61.8898 -DE/DX = 0.0 ! ! D20 D(10,2,3,17) 175.4555 -DE/DX = 0.0 ! ! D21 D(10,2,3,18) 61.2592 -DE/DX = 0.0 ! ! D22 D(1,2,10,9) -65.1899 -DE/DX = 0.0 ! ! D23 D(1,2,10,11) 112.3328 -DE/DX = 0.0 ! ! D24 D(3,2,10,9) 52.6109 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) -129.8664 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 6.6618 -DE/DX = 0.0 ! ! D27 D(2,3,4,15) -113.8005 -DE/DX = 0.0 ! ! D28 D(2,3,4,16) 127.4565 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) 126.6078 -DE/DX = 0.0 ! ! D30 D(17,3,4,15) 6.1456 -DE/DX = 0.0 ! ! D31 D(17,3,4,16) -112.5974 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) -114.2974 -DE/DX = 0.0 ! ! D33 D(18,3,4,15) 125.2403 -DE/DX = 0.0 ! ! D34 D(18,3,4,16) 6.4973 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -63.069 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 54.2254 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) 175.414 -DE/DX = 0.0 ! ! D38 D(15,4,5,6) 58.0667 -DE/DX = 0.0 ! ! D39 D(15,4,5,9) 175.361 -DE/DX = 0.0 ! ! D40 D(15,4,5,14) -63.4503 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 175.8969 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) -66.8087 -DE/DX = 0.0 ! ! D43 D(16,4,5,14) 54.3799 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 56.7781 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) -64.5419 -DE/DX = 0.0 ! ! D46 D(4,5,6,8) 177.9161 -DE/DX = 0.0 ! ! D47 D(9,5,6,1) -60.387 -DE/DX = 0.0 ! ! D48 D(9,5,6,7) 178.293 -DE/DX = 0.0 ! ! D49 D(9,5,6,8) 60.751 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 178.4086 -DE/DX = 0.0 ! ! D51 D(14,5,6,7) 57.0886 -DE/DX = 0.0 ! ! D52 D(14,5,6,8) -60.4534 -DE/DX = 0.0 ! ! D53 D(4,5,9,10) -63.8393 -DE/DX = 0.0 ! ! D54 D(4,5,9,12) 176.279 -DE/DX = 0.0 ! ! D55 D(4,5,9,13) 56.62 -DE/DX = 0.0 ! ! D56 D(6,5,9,10) 53.6607 -DE/DX = 0.0 ! ! D57 D(6,5,9,12) -66.2211 -DE/DX = 0.0 ! ! D58 D(6,5,9,13) 174.12 -DE/DX = 0.0 ! ! D59 D(14,5,9,10) 174.8611 -DE/DX = 0.0 ! ! D60 D(14,5,9,12) 54.9793 -DE/DX = 0.0 ! ! D61 D(14,5,9,13) -64.6796 -DE/DX = 0.0 ! ! D62 D(5,9,10,2) 8.8181 -DE/DX = 0.0 ! ! D63 D(5,9,10,11) -168.6557 -DE/DX = 0.0 ! ! D64 D(12,9,10,2) 131.276 -DE/DX = 0.0 ! ! D65 D(12,9,10,11) -46.1978 -DE/DX = 0.0 ! ! D66 D(13,9,10,2) -113.0813 -DE/DX = 0.0 ! ! D67 D(13,9,10,11) 69.4449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008367 0.018217 0.026274 2 7 0 -0.066243 -0.120617 1.505001 3 6 0 1.308140 -0.017743 2.055343 4 6 0 2.040032 1.287492 1.612289 5 6 0 1.019647 2.159144 0.857225 6 6 0 0.569565 1.403975 -0.410766 7 1 0 1.417376 1.276031 -1.094234 8 1 0 -0.186884 1.990067 -0.947229 9 6 0 -0.209656 2.353562 1.766622 10 6 0 -0.862464 0.989598 2.004358 11 8 0 -1.947112 0.834934 2.509071 12 1 0 -0.958388 3.021150 1.323012 13 1 0 0.068920 2.794877 2.733591 14 1 0 1.458357 3.127365 0.592158 15 1 0 2.893380 1.060107 0.962163 16 1 0 2.435145 1.826913 2.481696 17 1 0 1.847340 -0.911501 1.723417 18 1 0 1.231768 -0.082037 3.145562 19 1 0 0.612092 -0.806427 -0.341039 20 1 0 -1.017442 -0.139205 -0.366338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486357 0.000000 3 C 2.419009 1.484044 0.000000 4 C 2.884863 2.535877 1.560641 0.000000 5 C 2.516120 2.606929 2.501510 1.539833 0.000000 6 C 1.563757 2.529585 2.940828 2.503715 1.542937 7 H 2.206894 3.302692 3.406702 2.777246 2.178593 8 H 2.206302 3.237742 3.909199 3.464663 2.177236 9 C 2.919446 2.492102 2.830221 2.494277 1.541423 10 C 2.363446 1.454614 2.393503 2.943966 2.495213 11 O 3.254233 2.336429 3.395525 4.111732 3.644692 12 H 3.406124 3.271046 3.861130 3.475597 2.207404 13 H 3.878837 3.166672 3.147462 2.723015 2.197450 14 H 3.484007 3.702307 3.472057 2.182692 1.095527 15 H 3.222043 3.232360 2.206760 1.096618 2.174804 16 H 3.907842 3.317189 2.203332 1.096795 2.180119 17 H 2.681103 2.082067 1.095315 2.210214 3.296092 18 H 3.358264 2.092309 1.094780 2.209033 3.210043 19 H 1.095411 2.082868 2.617089 3.199843 3.224367 20 H 1.094148 2.099294 3.359706 3.911339 3.305941 6 7 8 9 10 6 C 0.000000 7 H 1.096486 0.000000 8 H 1.097046 1.762131 0.000000 9 C 2.499984 3.463062 2.738181 0.000000 10 C 2.838175 3.857588 3.188920 1.530710 0.000000 11 O 3.896526 4.949560 4.047066 2.424090 1.206282 12 H 2.820617 3.812188 2.610047 1.096843 2.144909 13 H 3.474512 4.333298 3.776452 1.098814 2.158307 14 H 2.183089 2.504602 2.523881 2.181835 3.456958 15 H 2.720899 2.540468 3.741474 3.456734 3.898398 16 H 3.467794 3.758536 4.319627 2.789921 3.435574 17 H 3.398363 3.592954 4.437286 3.859239 3.322069 18 H 3.910781 4.455857 4.801783 3.148224 2.614681 19 H 2.211910 2.356356 2.970892 3.886262 3.301652 20 H 2.214040 2.908792 2.358190 3.378746 2.630287 11 12 13 14 15 11 O 0.000000 12 H 2.676536 0.000000 13 H 2.820668 1.759629 0.000000 14 H 4.530674 2.527070 2.574261 0.000000 15 H 5.086648 4.337283 3.758319 2.543571 0.000000 16 H 4.493210 3.779526 2.568935 2.493120 1.762655 17 H 4.250312 4.847491 4.233257 4.212302 2.358165 18 H 3.369159 4.212866 3.130267 4.107490 2.971982 19 H 4.167339 4.459352 4.766317 4.130585 3.222818 20 H 3.175091 3.584025 4.404382 4.209367 4.300906 16 17 18 19 20 16 H 0.000000 17 H 2.901622 0.000000 18 H 2.352217 1.757679 0.000000 19 H 4.269172 2.408081 3.614571 0.000000 20 H 4.888484 3.629117 4.170809 1.761024 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265803 1.155700 -1.116416 2 7 0 0.486974 1.067406 0.162172 3 6 0 -0.476136 0.929513 1.282793 4 6 0 -1.458365 -0.268023 1.091127 5 6 0 -1.000730 -1.049867 -0.154013 6 6 0 -1.118018 -0.127551 -1.385366 7 1 0 -2.168491 0.131075 -1.563969 8 1 0 -0.761820 -0.651311 -2.281084 9 6 0 0.483564 -1.421330 0.032728 10 6 0 1.306711 -0.132046 0.089729 11 8 0 2.511013 -0.092546 0.033023 12 1 0 0.867890 -2.039371 -0.787871 13 1 0 0.643531 -1.993943 0.956804 14 1 0 -1.608129 -1.951364 -0.290205 15 1 0 -2.488104 0.083994 0.955874 16 1 0 -1.456221 -0.918835 1.973962 17 1 0 -1.013951 1.881045 1.353900 18 1 0 0.104635 0.825663 2.204998 19 1 0 -0.898554 2.047074 -1.045678 20 1 0 0.454955 1.336113 -1.919608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4853013 1.6783326 1.6437519 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13818 -14.33000 -10.29066 -10.21868 -10.21765 Alpha occ. eigenvalues -- -10.20223 -10.19626 -10.19124 -10.19111 -1.04677 Alpha occ. eigenvalues -- -0.93374 -0.80835 -0.75691 -0.73723 -0.63596 Alpha occ. eigenvalues -- -0.63288 -0.58464 -0.51087 -0.49960 -0.49021 Alpha occ. eigenvalues -- -0.47704 -0.42958 -0.41789 -0.41571 -0.40799 Alpha occ. eigenvalues -- -0.39596 -0.38645 -0.37602 -0.36310 -0.34000 Alpha occ. eigenvalues -- -0.32351 -0.31497 -0.25517 -0.22476 Alpha virt. eigenvalues -- -0.01334 0.06110 0.09617 0.12276 0.12809 Alpha virt. eigenvalues -- 0.13491 0.14367 0.15109 0.16164 0.16884 Alpha virt. eigenvalues -- 0.18106 0.18692 0.18955 0.20572 0.22814 Alpha virt. eigenvalues -- 0.23879 0.24041 0.25298 0.28082 0.33373 Alpha virt. eigenvalues -- 0.35105 0.37377 0.49296 0.51792 0.52343 Alpha virt. eigenvalues -- 0.54071 0.55560 0.59028 0.59722 0.61582 Alpha virt. eigenvalues -- 0.63034 0.63369 0.66004 0.67302 0.68350 Alpha virt. eigenvalues -- 0.69355 0.72313 0.73663 0.75610 0.76847 Alpha virt. eigenvalues -- 0.81077 0.81413 0.83486 0.84131 0.84278 Alpha virt. eigenvalues -- 0.86946 0.87311 0.88699 0.89454 0.91123 Alpha virt. eigenvalues -- 0.92130 0.93171 0.94147 0.95955 0.96433 Alpha virt. eigenvalues -- 1.00379 1.03264 1.05289 1.07959 1.11155 Alpha virt. eigenvalues -- 1.19226 1.28340 1.30504 1.36960 1.41623 Alpha virt. eigenvalues -- 1.44651 1.52222 1.53773 1.61613 1.64492 Alpha virt. eigenvalues -- 1.67235 1.69157 1.71311 1.72742 1.75161 Alpha virt. eigenvalues -- 1.75437 1.76948 1.82677 1.84458 1.87279 Alpha virt. eigenvalues -- 1.92511 1.92837 1.94581 1.96380 1.99550 Alpha virt. eigenvalues -- 2.03105 2.06354 2.08141 2.08342 2.11031 Alpha virt. eigenvalues -- 2.13351 2.18113 2.20647 2.25656 2.27793 Alpha virt. eigenvalues -- 2.35848 2.36211 2.39352 2.39957 2.42024 Alpha virt. eigenvalues -- 2.43480 2.46768 2.51734 2.53215 2.60445 Alpha virt. eigenvalues -- 2.67926 2.69548 2.70719 2.74256 2.76122 Alpha virt. eigenvalues -- 2.81007 2.85679 3.01020 3.07496 4.02380 Alpha virt. eigenvalues -- 4.13210 4.24139 4.28551 4.37501 4.47213 Alpha virt. eigenvalues -- 4.57611 4.67043 4.78991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998350 0.304931 -0.049183 -0.017588 -0.042532 0.310314 2 N 0.304931 7.001379 0.296765 -0.054877 0.010745 -0.058931 3 C -0.049183 0.296765 5.010119 0.306261 -0.046170 -0.020242 4 C -0.017588 -0.054877 0.306261 5.170279 0.372678 -0.037853 5 C -0.042532 0.010745 -0.046170 0.372678 4.967323 0.375074 6 C 0.310314 -0.058931 -0.020242 -0.037853 0.375074 5.177337 7 H -0.028027 0.003152 0.000367 -0.006066 -0.030772 0.360811 8 H -0.030503 0.002428 0.000122 0.005376 -0.035410 0.364044 9 C -0.008780 -0.152603 -0.004420 -0.038067 0.303676 -0.040225 10 C -0.032705 0.280489 -0.032965 -0.022528 -0.025396 -0.021991 11 O -0.000235 -0.074799 0.000591 -0.000242 0.003343 -0.000471 12 H -0.000476 0.004361 0.000213 0.004729 -0.029467 -0.003488 13 H 0.000264 0.003610 -0.000277 -0.005318 -0.031547 0.004879 14 H 0.005436 0.000023 0.005678 -0.038025 0.372373 -0.039004 15 H 0.000693 0.002408 -0.029265 0.363460 -0.034550 -0.006680 16 H 0.000036 0.003070 -0.029276 0.361540 -0.031627 0.005200 17 H -0.006128 -0.036584 0.380429 -0.040694 0.003286 -0.000481 18 H 0.006201 -0.042043 0.380548 -0.041954 0.001000 -0.000290 19 H 0.378014 -0.038369 -0.005594 -0.000371 0.001648 -0.040116 20 H 0.380807 -0.041803 0.006252 -0.000432 0.002524 -0.043512 7 8 9 10 11 12 1 C -0.028027 -0.030503 -0.008780 -0.032705 -0.000235 -0.000476 2 N 0.003152 0.002428 -0.152603 0.280489 -0.074799 0.004361 3 C 0.000367 0.000122 -0.004420 -0.032965 0.000591 0.000213 4 C -0.006066 0.005376 -0.038067 -0.022528 -0.000242 0.004729 5 C -0.030772 -0.035410 0.303676 -0.025396 0.003343 -0.029467 6 C 0.360811 0.364044 -0.040225 -0.021991 -0.000471 -0.003488 7 H 0.589898 -0.033959 0.005001 0.000429 0.000004 -0.000028 8 H -0.033959 0.592263 -0.005355 0.000796 -0.000005 0.004391 9 C 0.005001 -0.005355 5.423712 0.296713 -0.087932 0.349986 10 C 0.000429 0.000796 0.296713 4.471597 0.585419 -0.020900 11 O 0.000004 -0.000005 -0.087932 0.585419 7.994551 0.000085 12 H -0.000028 0.004391 0.349986 -0.020900 0.000085 0.542257 13 H -0.000165 0.000048 0.348259 -0.020680 -0.000023 -0.021959 14 H -0.002551 -0.002278 -0.032051 0.003257 -0.000067 -0.002888 15 H 0.005442 0.000078 0.005123 0.000404 0.000004 -0.000160 16 H 0.000051 -0.000182 -0.005548 0.000819 0.000012 0.000018 17 H -0.000055 0.000019 -0.000970 0.004262 -0.000071 0.000009 18 H 0.000015 0.000019 0.000606 -0.000034 0.000911 -0.000003 19 H -0.008178 0.004271 -0.000907 0.004734 -0.000051 0.000053 20 H 0.003797 -0.008162 0.000186 0.000656 0.001829 -0.000006 13 14 15 16 17 18 1 C 0.000264 0.005436 0.000693 0.000036 -0.006128 0.006201 2 N 0.003610 0.000023 0.002408 0.003070 -0.036584 -0.042043 3 C -0.000277 0.005678 -0.029265 -0.029276 0.380429 0.380548 4 C -0.005318 -0.038025 0.363460 0.361540 -0.040694 -0.041954 5 C -0.031547 0.372373 -0.034550 -0.031627 0.003286 0.001000 6 C 0.004879 -0.039004 -0.006680 0.005200 -0.000481 -0.000290 7 H -0.000165 -0.002551 0.005442 0.000051 -0.000055 0.000015 8 H 0.000048 -0.002278 0.000078 -0.000182 0.000019 0.000019 9 C 0.348259 -0.032051 0.005123 -0.005548 -0.000970 0.000606 10 C -0.020680 0.003257 0.000404 0.000819 0.004262 -0.000034 11 O -0.000023 -0.000067 0.000004 0.000012 -0.000071 0.000911 12 H -0.021959 -0.002888 -0.000160 0.000018 0.000009 -0.000003 13 H 0.548921 -0.002258 0.000029 0.004797 0.000076 0.000064 14 H -0.002258 0.606652 -0.001998 -0.003080 -0.000152 -0.000107 15 H 0.000029 -0.001998 0.594206 -0.034271 -0.008327 0.004202 16 H 0.004797 -0.003080 -0.034271 0.592503 0.003882 -0.008255 17 H 0.000076 -0.000152 -0.008327 0.003882 0.568410 -0.030455 18 H 0.000064 -0.000107 0.004202 -0.008255 -0.030455 0.569644 19 H 0.000013 -0.000175 -0.000090 0.000020 0.007418 0.000115 20 H 0.000010 -0.000091 0.000013 0.000014 0.000067 -0.000238 19 20 1 C 0.378014 0.380807 2 N -0.038369 -0.041803 3 C -0.005594 0.006252 4 C -0.000371 -0.000432 5 C 0.001648 0.002524 6 C -0.040116 -0.043512 7 H -0.008178 0.003797 8 H 0.004271 -0.008162 9 C -0.000907 0.000186 10 C 0.004734 0.000656 11 O -0.000051 0.001829 12 H 0.000053 -0.000006 13 H 0.000013 0.000010 14 H -0.000175 -0.000091 15 H -0.000090 0.000013 16 H 0.000020 0.000014 17 H 0.007418 0.000067 18 H 0.000115 -0.000238 19 H 0.573736 -0.029868 20 H -0.029868 0.561287 Mulliken charges: 1 1 C -0.168889 2 N -0.413351 3 C -0.169952 4 C -0.280307 5 C -0.106198 6 C -0.284375 7 H 0.140834 8 H 0.141998 9 C -0.356405 10 C 0.527623 11 O -0.422854 12 H 0.173273 13 H 0.171258 14 H 0.131306 15 H 0.139279 16 H 0.140277 17 H 0.156060 18 H 0.160056 19 H 0.153697 20 H 0.166670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.151477 2 N -0.413351 3 C 0.146164 4 C -0.000751 5 C 0.025108 6 C -0.001543 9 C -0.011874 10 C 0.527623 11 O -0.422854 Electronic spatial extent (au): = 971.5200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7015 Y= -1.0673 Z= -0.1084 Tot= 3.8538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9658 YY= -53.6738 ZZ= -50.7762 XY= -2.4914 XZ= -0.3950 YZ= -0.6598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1605 YY= 2.1315 ZZ= 5.0291 XY= -2.4914 XZ= -0.3950 YZ= -0.6598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2087 YYY= -3.2415 ZZZ= 1.5758 XYY= -0.9664 XXY= 0.6260 XXZ= -0.7751 XZZ= 5.8681 YZZ= 0.8203 YYZ= -0.8490 XYZ= -0.7679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.1967 YYYY= -355.7737 ZZZZ= -341.7808 XXXY= -1.4849 XXXZ= 1.1986 YYYX= -10.6829 YYYZ= -1.2446 ZZZX= -0.8080 ZZZY= -0.7372 XXYY= -151.9925 XXZZ= -148.6130 YYZZ= -113.0277 XXYZ= -0.5357 YYXZ= -1.8307 ZZXY= -0.7721 N-N= 4.838751418819D+02 E-N=-1.904961648468D+03 KE= 3.995536439329D+02 B after Tr= 0.052969 0.016894 -0.053456 Rot= 0.999957 -0.002075 0.008797 -0.001873 Ang= -1.06 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 C,5,B8,6,A7,1,D6,0 C,2,B9,1,A8,6,D7,0 O,10,B10,2,A9,1,D8,0 H,9,B11,10,A10,2,D9,0 H,9,B12,10,A11,2,D10,0 H,5,B13,6,A12,1,D11,0 H,4,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 H,3,B16,4,A15,5,D14,0 H,3,B17,4,A16,5,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.48635724 B2=1.48404409 B3=1.56064134 B4=1.53983256 B5=1.56375722 B6=1.09648591 B7=1.09704634 B8=1.54142337 B9=1.45461412 B10=1.20628241 B11=1.09684285 B12=1.09881398 B13=1.09552685 B14=1.09661815 B15=1.09679461 B16=1.09531477 B17=1.0947797 B18=1.09541086 B19=1.0941475 A1=109.05040473 A2=112.76869306 A3=107.57000266 A4=112.03730524 A5=110.88942827 A6=110.80964449 A7=108.29659442 A8=106.95091389 A9=122.54468615 A10=108.30259159 A11=109.22776436 A12=110.52017061 A13=110.01878165 A14=110.42684613 A15=111.44131894 A16=111.37938591 A17=106.57900627 A18=107.91692198 D1=54.57990602 D2=6.66178498 D3=-61.16822309 D4=125.71572643 D5=-115.73643315 D6=-60.38703633 D7=56.64513077 D8=112.33278173 D9=131.27600976 D10=-113.08131156 D11=178.40857509 D12=58.06666537 D13=175.89693135 D14=126.60783686 D15=-114.29742661 D16=60.85858521 D17=175.58964713 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C7H11N1O1\BESSELMAN\26-Feb-2 018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H11ON 2-quinucl idone\\0,1\C,-0.0350293346,0.013691194,0.0345642027\N,-0.0929053478,-0 .125142536,1.5132911587\C,1.2814772955,-0.0222685608,2.0636330091\C,2. 0133692327,1.2829663691,1.6205784196\C,0.9929842565,2.154618399,0.8655 144711\C,0.5429030167,1.3994496789,-0.4024761394\H,1.3907140672,1.2715 056568,-1.0859438426\H,-0.2135458838,1.9855412109,-0.9389390448\C,-0.2 36317984,2.3490362449,1.7749119196\C,-0.8891259921,0.9850728532,2.0126 474446\O,-1.9737739278,0.830408861,2.5173603944\H,-0.9850505167,3.0166 244684,1.3313019587\H,0.0422573865,2.7903519911,2.741880557\H,1.431694 196,3.1228395081,0.6004473814\H,2.8667178137,1.0555812661,0.9704525923 \H,2.4084821841,1.8223874062,2.4899857579\H,1.8206774868,-0.91602601,1 .7317064654\H,1.205105479,-0.0865625429,3.1538514397\H,0.5854294972,-0 .8109520359,-0.3327494694\H,-1.0441045854,-0.143730775,-0.358047846\\V ersion=EM64L-G09RevD.01\State=1-A\HF=-403.3261815\RMSD=9.913e-09\RMSF= 6.912e-06\Dipole=1.2460779,0.5677029,-0.6510717\Quadrupole=-2.9316006, 1.0509637,1.8806369,-2.1233946,3.6234393,1.3851126\PG=C01 [X(C7H11N1O1 )]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 23 minutes 12.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:36:42 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" ---------------------- C7H11ON 2-quinuclidone ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0083669749,0.0182165778,0.026274355 N,0,-0.0662429882,-0.1206171522,1.505001311 C,0,1.3081396552,-0.0177431769,2.0553431614 C,0,2.0400315924,1.2874917529,1.6122885719 C,0,1.0196466162,2.1591437829,0.8572246234 C,0,0.5695653764,1.4039750627,-0.410765987 H,0,1.4173764269,1.2760310406,-1.0942336903 H,0,-0.1868835241,1.9900665947,-0.9472288925 C,0,-0.2096556244,2.3535616287,1.7666220719 C,0,-0.8624636325,0.989598237,2.0043575969 O,0,-1.9471115681,0.8349342448,2.5090705467 H,0,-0.958388157,3.0211498522,1.323012111 H,0,0.0689197462,2.7948773749,2.7335907093 H,0,1.4583565557,3.1273648919,0.5921575337 H,0,2.8933801734,1.0601066499,0.9621627446 H,0,2.4351445438,1.82691279,2.4816959102 H,0,1.8473398465,-0.9115006262,1.7234166177 H,0,1.2317678387,-0.082037159,3.145561592 H,0,0.6120918568,-0.8064266521,-0.3410393171 H,0,-1.0174422257,-0.1392053912,-0.3663376937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4864 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5638 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.484 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4546 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5606 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0953 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5398 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0968 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5429 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.5414 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0965 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.097 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.5307 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0968 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.0988 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.2063 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.0373 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 106.579 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 107.9169 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 111.3506 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 111.5958 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.0821 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.0504 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 106.9509 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 109.0695 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.7687 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 106.676 calculate D2E/DX2 analytically ! ! A12 A(2,3,18) 107.4947 calculate D2E/DX2 analytically ! ! A13 A(4,3,17) 111.4413 calculate D2E/DX2 analytically ! ! A14 A(4,3,18) 111.3794 calculate D2E/DX2 analytically ! ! A15 A(17,3,18) 106.7502 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 107.57 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 111.0893 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 110.8078 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 110.0188 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 110.4268 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 106.953 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.6158 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 108.0942 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 110.7056 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 108.2966 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 110.5202 calculate D2E/DX2 analytically ! ! A27 A(9,5,14) 110.5266 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 108.171 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 110.8894 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 110.8096 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 110.1094 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 109.97 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.8987 calculate D2E/DX2 analytically ! ! A34 A(5,9,10) 108.6241 calculate D2E/DX2 analytically ! ! A35 A(5,9,12) 112.4923 calculate D2E/DX2 analytically ! ! A36 A(5,9,13) 111.5709 calculate D2E/DX2 analytically ! ! A37 A(10,9,12) 108.3026 calculate D2E/DX2 analytically ! ! A38 A(10,9,13) 109.2278 calculate D2E/DX2 analytically ! ! A39 A(12,9,13) 106.5305 calculate D2E/DX2 analytically ! ! A40 A(2,10,9) 113.1622 calculate D2E/DX2 analytically ! ! A41 A(2,10,11) 122.5447 calculate D2E/DX2 analytically ! ! A42 A(9,10,11) 124.2429 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -61.1682 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 56.6451 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 60.8586 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,10) 178.6719 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 175.5896 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,10) -66.597 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 4.8796 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 125.7157 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -115.7364 calculate D2E/DX2 analytically ! ! D10 D(19,1,6,5) -114.3782 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,7) 6.4579 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,8) 125.0057 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) 126.0224 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) -113.1415 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 5.4064 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 54.5799 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) -68.0749 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,18) 177.7289 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,4) -61.8898 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,17) 175.4555 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,18) 61.2592 calculate D2E/DX2 analytically ! ! D22 D(1,2,10,9) -65.1899 calculate D2E/DX2 analytically ! ! D23 D(1,2,10,11) 112.3328 calculate D2E/DX2 analytically ! ! D24 D(3,2,10,9) 52.6109 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,11) -129.8664 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 6.6618 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,15) -113.8005 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,16) 127.4565 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) 126.6078 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,15) 6.1456 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,16) -112.5974 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) -114.2974 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,15) 125.2403 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,16) 6.4973 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -63.069 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) 54.2254 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) 175.414 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,6) 58.0667 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,9) 175.361 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,14) -63.4503 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 175.8969 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) -66.8087 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,14) 54.3799 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 56.7781 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) -64.5419 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,8) 177.9161 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,1) -60.387 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,7) 178.293 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,8) 60.751 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 178.4086 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,7) 57.0886 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,8) -60.4534 calculate D2E/DX2 analytically ! ! D53 D(4,5,9,10) -63.8393 calculate D2E/DX2 analytically ! ! D54 D(4,5,9,12) 176.279 calculate D2E/DX2 analytically ! ! D55 D(4,5,9,13) 56.62 calculate D2E/DX2 analytically ! ! D56 D(6,5,9,10) 53.6607 calculate D2E/DX2 analytically ! ! D57 D(6,5,9,12) -66.2211 calculate D2E/DX2 analytically ! ! D58 D(6,5,9,13) 174.12 calculate D2E/DX2 analytically ! ! D59 D(14,5,9,10) 174.8611 calculate D2E/DX2 analytically ! ! D60 D(14,5,9,12) 54.9793 calculate D2E/DX2 analytically ! ! D61 D(14,5,9,13) -64.6796 calculate D2E/DX2 analytically ! ! D62 D(5,9,10,2) 8.8181 calculate D2E/DX2 analytically ! ! D63 D(5,9,10,11) -168.6557 calculate D2E/DX2 analytically ! ! D64 D(12,9,10,2) 131.276 calculate D2E/DX2 analytically ! ! D65 D(12,9,10,11) -46.1978 calculate D2E/DX2 analytically ! ! D66 D(13,9,10,2) -113.0813 calculate D2E/DX2 analytically ! ! D67 D(13,9,10,11) 69.4449 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 -0.008367 0.018217 0.026274 2 7 0 -0.066243 -0.120617 1.505001 3 6 0 1.308140 -0.017743 2.055343 4 6 0 2.040032 1.287492 1.612289 5 6 0 1.019647 2.159144 0.857225 6 6 0 0.569565 1.403975 -0.410766 7 1 0 1.417376 1.276031 -1.094234 8 1 0 -0.186884 1.990067 -0.947229 9 6 0 -0.209656 2.353562 1.766622 10 6 0 -0.862464 0.989598 2.004358 11 8 0 -1.947112 0.834934 2.509071 12 1 0 -0.958388 3.021150 1.323012 13 1 0 0.068920 2.794877 2.733591 14 1 0 1.458357 3.127365 0.592158 15 1 0 2.893380 1.060107 0.962163 16 1 0 2.435145 1.826913 2.481696 17 1 0 1.847340 -0.911501 1.723417 18 1 0 1.231768 -0.082037 3.145562 19 1 0 0.612092 -0.806427 -0.341039 20 1 0 -1.017442 -0.139205 -0.366338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486357 0.000000 3 C 2.419009 1.484044 0.000000 4 C 2.884863 2.535877 1.560641 0.000000 5 C 2.516120 2.606929 2.501510 1.539833 0.000000 6 C 1.563757 2.529585 2.940828 2.503715 1.542937 7 H 2.206894 3.302692 3.406702 2.777246 2.178593 8 H 2.206302 3.237742 3.909199 3.464663 2.177236 9 C 2.919446 2.492102 2.830221 2.494277 1.541423 10 C 2.363446 1.454614 2.393503 2.943966 2.495213 11 O 3.254233 2.336429 3.395525 4.111732 3.644692 12 H 3.406124 3.271046 3.861130 3.475597 2.207404 13 H 3.878837 3.166672 3.147462 2.723015 2.197450 14 H 3.484007 3.702307 3.472057 2.182692 1.095527 15 H 3.222043 3.232360 2.206760 1.096618 2.174804 16 H 3.907842 3.317189 2.203332 1.096795 2.180119 17 H 2.681103 2.082067 1.095315 2.210214 3.296092 18 H 3.358264 2.092309 1.094780 2.209033 3.210043 19 H 1.095411 2.082868 2.617089 3.199843 3.224367 20 H 1.094148 2.099294 3.359706 3.911339 3.305941 6 7 8 9 10 6 C 0.000000 7 H 1.096486 0.000000 8 H 1.097046 1.762131 0.000000 9 C 2.499984 3.463062 2.738181 0.000000 10 C 2.838175 3.857588 3.188920 1.530710 0.000000 11 O 3.896526 4.949560 4.047066 2.424090 1.206282 12 H 2.820617 3.812188 2.610047 1.096843 2.144909 13 H 3.474512 4.333298 3.776452 1.098814 2.158307 14 H 2.183089 2.504602 2.523881 2.181835 3.456958 15 H 2.720899 2.540468 3.741474 3.456734 3.898398 16 H 3.467794 3.758536 4.319627 2.789921 3.435574 17 H 3.398363 3.592954 4.437286 3.859239 3.322069 18 H 3.910781 4.455857 4.801783 3.148224 2.614681 19 H 2.211910 2.356356 2.970892 3.886262 3.301652 20 H 2.214040 2.908792 2.358190 3.378746 2.630287 11 12 13 14 15 11 O 0.000000 12 H 2.676536 0.000000 13 H 2.820668 1.759629 0.000000 14 H 4.530674 2.527070 2.574261 0.000000 15 H 5.086648 4.337283 3.758319 2.543571 0.000000 16 H 4.493210 3.779526 2.568935 2.493120 1.762655 17 H 4.250312 4.847491 4.233257 4.212302 2.358165 18 H 3.369159 4.212866 3.130267 4.107490 2.971982 19 H 4.167339 4.459352 4.766317 4.130585 3.222818 20 H 3.175091 3.584025 4.404382 4.209367 4.300906 16 17 18 19 20 16 H 0.000000 17 H 2.901622 0.000000 18 H 2.352217 1.757679 0.000000 19 H 4.269172 2.408081 3.614571 0.000000 20 H 4.888484 3.629117 4.170809 1.761024 0.000000 Stoichiometry C7H11NO Framework group C1[X(C7H11NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265803 1.155700 -1.116416 2 7 0 0.486974 1.067406 0.162172 3 6 0 -0.476136 0.929513 1.282793 4 6 0 -1.458365 -0.268023 1.091127 5 6 0 -1.000730 -1.049867 -0.154013 6 6 0 -1.118018 -0.127551 -1.385366 7 1 0 -2.168491 0.131075 -1.563969 8 1 0 -0.761820 -0.651311 -2.281084 9 6 0 0.483564 -1.421330 0.032728 10 6 0 1.306711 -0.132046 0.089729 11 8 0 2.511013 -0.092546 0.033023 12 1 0 0.867890 -2.039371 -0.787871 13 1 0 0.643531 -1.993943 0.956804 14 1 0 -1.608129 -1.951364 -0.290205 15 1 0 -2.488104 0.083994 0.955874 16 1 0 -1.456221 -0.918835 1.973962 17 1 0 -1.013951 1.881045 1.353900 18 1 0 0.104635 0.825663 2.204998 19 1 0 -0.898554 2.047074 -1.045678 20 1 0 0.454955 1.336113 -1.919608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4853013 1.6783326 1.6437519 Standard basis: 6-31G(d) (6D, 7F) There are 157 symmetry adapted cartesian basis functions of A symmetry. There are 157 symmetry adapted basis functions of A symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 483.8751418819 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 157 RedAO= T EigKep= 2.24D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Initial guess from the checkpoint file: "/scratch/webmo-13362/226486/Gau-2232.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -403.326181533 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 157 NOA= 34 NOB= 34 NVA= 123 NVB= 123 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.64D-15 1.59D-09 XBig12= 5.85D+01 2.53D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.64D-15 1.59D-09 XBig12= 9.88D+00 9.51D-01. 60 vectors produced by pass 2 Test12= 6.64D-15 1.59D-09 XBig12= 1.18D-01 4.04D-02. 60 vectors produced by pass 3 Test12= 6.64D-15 1.59D-09 XBig12= 4.01D-04 3.14D-03. 60 vectors produced by pass 4 Test12= 6.64D-15 1.59D-09 XBig12= 4.93D-07 7.72D-05. 32 vectors produced by pass 5 Test12= 6.64D-15 1.59D-09 XBig12= 3.44D-10 2.22D-06. 3 vectors produced by pass 6 Test12= 6.64D-15 1.59D-09 XBig12= 2.41D-13 6.57D-08. 1 vectors produced by pass 7 Test12= 6.64D-15 1.59D-09 XBig12= 2.32D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 336 with 63 vectors. Isotropic polarizability for W= 0.000000 74.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13818 -14.33000 -10.29066 -10.21868 -10.21765 Alpha occ. eigenvalues -- -10.20223 -10.19626 -10.19124 -10.19111 -1.04677 Alpha occ. eigenvalues -- -0.93374 -0.80835 -0.75691 -0.73723 -0.63596 Alpha occ. eigenvalues -- -0.63288 -0.58464 -0.51087 -0.49960 -0.49021 Alpha occ. eigenvalues -- -0.47704 -0.42958 -0.41789 -0.41571 -0.40799 Alpha occ. eigenvalues -- -0.39596 -0.38645 -0.37602 -0.36310 -0.34000 Alpha occ. eigenvalues -- -0.32351 -0.31497 -0.25517 -0.22476 Alpha virt. eigenvalues -- -0.01334 0.06110 0.09617 0.12276 0.12809 Alpha virt. eigenvalues -- 0.13491 0.14367 0.15109 0.16164 0.16884 Alpha virt. eigenvalues -- 0.18106 0.18692 0.18955 0.20572 0.22814 Alpha virt. eigenvalues -- 0.23879 0.24041 0.25298 0.28082 0.33373 Alpha virt. eigenvalues -- 0.35105 0.37377 0.49296 0.51792 0.52343 Alpha virt. eigenvalues -- 0.54071 0.55560 0.59028 0.59722 0.61582 Alpha virt. eigenvalues -- 0.63034 0.63369 0.66004 0.67302 0.68350 Alpha virt. eigenvalues -- 0.69355 0.72313 0.73663 0.75610 0.76847 Alpha virt. eigenvalues -- 0.81077 0.81413 0.83486 0.84131 0.84278 Alpha virt. eigenvalues -- 0.86946 0.87311 0.88699 0.89454 0.91123 Alpha virt. eigenvalues -- 0.92130 0.93171 0.94147 0.95955 0.96433 Alpha virt. eigenvalues -- 1.00379 1.03264 1.05289 1.07959 1.11155 Alpha virt. eigenvalues -- 1.19226 1.28340 1.30504 1.36960 1.41623 Alpha virt. eigenvalues -- 1.44651 1.52222 1.53773 1.61613 1.64492 Alpha virt. eigenvalues -- 1.67235 1.69157 1.71311 1.72742 1.75161 Alpha virt. eigenvalues -- 1.75437 1.76948 1.82676 1.84458 1.87279 Alpha virt. eigenvalues -- 1.92511 1.92837 1.94581 1.96380 1.99550 Alpha virt. eigenvalues -- 2.03105 2.06354 2.08141 2.08342 2.11031 Alpha virt. eigenvalues -- 2.13351 2.18113 2.20647 2.25656 2.27793 Alpha virt. eigenvalues -- 2.35848 2.36211 2.39352 2.39957 2.42024 Alpha virt. eigenvalues -- 2.43480 2.46768 2.51734 2.53215 2.60445 Alpha virt. eigenvalues -- 2.67926 2.69548 2.70719 2.74256 2.76122 Alpha virt. eigenvalues -- 2.81007 2.85679 3.01020 3.07496 4.02380 Alpha virt. eigenvalues -- 4.13210 4.24138 4.28551 4.37501 4.47213 Alpha virt. eigenvalues -- 4.57611 4.67043 4.78991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998350 0.304932 -0.049183 -0.017588 -0.042532 0.310314 2 N 0.304932 7.001379 0.296765 -0.054877 0.010745 -0.058931 3 C -0.049183 0.296765 5.010119 0.306261 -0.046170 -0.020242 4 C -0.017588 -0.054877 0.306261 5.170279 0.372678 -0.037853 5 C -0.042532 0.010745 -0.046170 0.372678 4.967323 0.375074 6 C 0.310314 -0.058931 -0.020242 -0.037853 0.375074 5.177338 7 H -0.028027 0.003152 0.000367 -0.006066 -0.030772 0.360811 8 H -0.030503 0.002428 0.000122 0.005376 -0.035410 0.364044 9 C -0.008780 -0.152603 -0.004420 -0.038067 0.303676 -0.040225 10 C -0.032705 0.280489 -0.032965 -0.022529 -0.025396 -0.021991 11 O -0.000235 -0.074799 0.000591 -0.000242 0.003343 -0.000471 12 H -0.000476 0.004361 0.000213 0.004729 -0.029467 -0.003488 13 H 0.000264 0.003610 -0.000277 -0.005318 -0.031547 0.004879 14 H 0.005436 0.000023 0.005678 -0.038025 0.372373 -0.039004 15 H 0.000693 0.002408 -0.029265 0.363460 -0.034550 -0.006680 16 H 0.000036 0.003070 -0.029276 0.361540 -0.031627 0.005200 17 H -0.006128 -0.036584 0.380429 -0.040694 0.003286 -0.000481 18 H 0.006201 -0.042043 0.380548 -0.041954 0.001000 -0.000290 19 H 0.378014 -0.038369 -0.005594 -0.000371 0.001648 -0.040116 20 H 0.380807 -0.041803 0.006252 -0.000432 0.002524 -0.043512 7 8 9 10 11 12 1 C -0.028027 -0.030503 -0.008780 -0.032705 -0.000235 -0.000476 2 N 0.003152 0.002428 -0.152603 0.280489 -0.074799 0.004361 3 C 0.000367 0.000122 -0.004420 -0.032965 0.000591 0.000213 4 C -0.006066 0.005376 -0.038067 -0.022529 -0.000242 0.004729 5 C -0.030772 -0.035410 0.303676 -0.025396 0.003343 -0.029467 6 C 0.360811 0.364044 -0.040225 -0.021991 -0.000471 -0.003488 7 H 0.589898 -0.033959 0.005001 0.000429 0.000004 -0.000028 8 H -0.033959 0.592263 -0.005355 0.000796 -0.000005 0.004391 9 C 0.005001 -0.005355 5.423712 0.296713 -0.087932 0.349986 10 C 0.000429 0.000796 0.296713 4.471598 0.585420 -0.020900 11 O 0.000004 -0.000005 -0.087932 0.585420 7.994550 0.000085 12 H -0.000028 0.004391 0.349986 -0.020900 0.000085 0.542257 13 H -0.000165 0.000048 0.348259 -0.020680 -0.000023 -0.021959 14 H -0.002551 -0.002278 -0.032051 0.003257 -0.000067 -0.002888 15 H 0.005442 0.000078 0.005123 0.000404 0.000004 -0.000160 16 H 0.000051 -0.000182 -0.005548 0.000819 0.000012 0.000018 17 H -0.000055 0.000019 -0.000970 0.004262 -0.000071 0.000009 18 H 0.000015 0.000019 0.000606 -0.000034 0.000911 -0.000003 19 H -0.008178 0.004271 -0.000907 0.004734 -0.000051 0.000053 20 H 0.003797 -0.008162 0.000186 0.000656 0.001829 -0.000006 13 14 15 16 17 18 1 C 0.000264 0.005436 0.000693 0.000036 -0.006128 0.006201 2 N 0.003610 0.000023 0.002408 0.003070 -0.036584 -0.042043 3 C -0.000277 0.005678 -0.029265 -0.029276 0.380429 0.380548 4 C -0.005318 -0.038025 0.363460 0.361540 -0.040694 -0.041954 5 C -0.031547 0.372373 -0.034550 -0.031627 0.003286 0.001000 6 C 0.004879 -0.039004 -0.006680 0.005200 -0.000481 -0.000290 7 H -0.000165 -0.002551 0.005442 0.000051 -0.000055 0.000015 8 H 0.000048 -0.002278 0.000078 -0.000182 0.000019 0.000019 9 C 0.348259 -0.032051 0.005123 -0.005548 -0.000970 0.000606 10 C -0.020680 0.003257 0.000404 0.000819 0.004262 -0.000034 11 O -0.000023 -0.000067 0.000004 0.000012 -0.000071 0.000911 12 H -0.021959 -0.002888 -0.000160 0.000018 0.000009 -0.000003 13 H 0.548921 -0.002258 0.000029 0.004797 0.000076 0.000064 14 H -0.002258 0.606652 -0.001998 -0.003080 -0.000152 -0.000107 15 H 0.000029 -0.001998 0.594206 -0.034271 -0.008327 0.004202 16 H 0.004797 -0.003080 -0.034271 0.592503 0.003882 -0.008255 17 H 0.000076 -0.000152 -0.008327 0.003882 0.568409 -0.030455 18 H 0.000064 -0.000107 0.004202 -0.008255 -0.030455 0.569644 19 H 0.000013 -0.000175 -0.000090 0.000020 0.007418 0.000115 20 H 0.000010 -0.000091 0.000013 0.000014 0.000067 -0.000238 19 20 1 C 0.378014 0.380807 2 N -0.038369 -0.041803 3 C -0.005594 0.006252 4 C -0.000371 -0.000432 5 C 0.001648 0.002524 6 C -0.040116 -0.043512 7 H -0.008178 0.003797 8 H 0.004271 -0.008162 9 C -0.000907 0.000186 10 C 0.004734 0.000656 11 O -0.000051 0.001829 12 H 0.000053 -0.000006 13 H 0.000013 0.000010 14 H -0.000175 -0.000091 15 H -0.000090 0.000013 16 H 0.000020 0.000014 17 H 0.007418 0.000067 18 H 0.000115 -0.000238 19 H 0.573736 -0.029868 20 H -0.029868 0.561287 Mulliken charges: 1 1 C -0.168889 2 N -0.413350 3 C -0.169952 4 C -0.280308 5 C -0.106198 6 C -0.284375 7 H 0.140834 8 H 0.141998 9 C -0.356405 10 C 0.527622 11 O -0.422853 12 H 0.173273 13 H 0.171258 14 H 0.131306 15 H 0.139280 16 H 0.140277 17 H 0.156060 18 H 0.160056 19 H 0.153697 20 H 0.166670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.151477 2 N -0.413350 3 C 0.146164 4 C -0.000751 5 C 0.025108 6 C -0.001543 9 C -0.011874 10 C 0.527622 11 O -0.422853 APT charges: 1 1 C 0.323062 2 N -0.681184 3 C 0.319409 4 C 0.045243 5 C 0.112508 6 C 0.042368 7 H -0.043390 8 H -0.044256 9 C -0.055821 10 C 0.916357 11 O -0.652164 12 H -0.008765 13 H -0.004775 14 H -0.056164 15 H -0.044938 16 H -0.045183 17 H -0.033484 18 H -0.029925 19 H -0.033219 20 H -0.025680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.264164 2 N -0.681184 3 C 0.256000 4 C -0.044878 5 C 0.056344 6 C -0.045278 9 C -0.069361 10 C 0.916357 11 O -0.652164 Electronic spatial extent (au): = 971.5199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7015 Y= -1.0673 Z= -0.1084 Tot= 3.8538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9658 YY= -53.6738 ZZ= -50.7762 XY= -2.4914 XZ= -0.3950 YZ= -0.6598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1605 YY= 2.1315 ZZ= 5.0291 XY= -2.4914 XZ= -0.3950 YZ= -0.6598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2086 YYY= -3.2415 ZZZ= 1.5758 XYY= -0.9664 XXY= 0.6260 XXZ= -0.7751 XZZ= 5.8681 YZZ= 0.8203 YYZ= -0.8490 XYZ= -0.7679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.1966 YYYY= -355.7737 ZZZZ= -341.7808 XXXY= -1.4849 XXXZ= 1.1986 YYYX= -10.6829 YYYZ= -1.2446 ZZZX= -0.8080 ZZZY= -0.7372 XXYY= -151.9925 XXZZ= -148.6130 YYZZ= -113.0277 XXYZ= -0.5357 YYXZ= -1.8307 ZZXY= -0.7721 N-N= 4.838751418819D+02 E-N=-1.904961648458D+03 KE= 3.995536427304D+02 Exact polarizability: 79.605 -2.452 71.381 -0.807 -0.498 71.313 Approx polarizability: 119.888 -3.847 101.197 -1.464 -0.776 100.916 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -6.2658 0.0004 0.0010 0.0011 10.7986 19.6155 Low frequencies --- 36.8722 167.9314 282.7708 Diagonal vibrational polarizability: 5.1371317 4.8204567 55.5275623 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 -- 36.8208 167.9096 282.7689 Red. masses -- 3.4506 2.0459 1.7713 Frc consts -- 0.0028 0.0340 0.0834 IR Inten -- 2.7398 0.0858 0.5826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.07 0.16 -0.03 -0.03 0.07 -0.08 -0.04 2 7 0.00 0.01 -0.09 0.00 -0.01 0.07 0.00 -0.02 0.00 3 6 0.03 0.05 -0.06 -0.14 0.05 -0.04 0.05 -0.09 0.04 4 6 0.12 -0.05 0.07 0.01 -0.09 0.05 -0.09 0.04 -0.07 5 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 6 6 -0.16 0.03 0.04 -0.02 0.07 0.05 -0.11 0.02 0.05 7 1 -0.17 0.11 0.23 -0.02 0.19 0.20 -0.13 0.13 0.29 8 1 -0.35 0.03 -0.04 -0.21 0.07 -0.03 -0.35 0.03 -0.06 9 6 0.01 0.01 -0.19 0.00 -0.01 0.01 0.03 0.02 0.01 10 6 0.01 0.00 -0.01 0.00 -0.01 0.04 0.03 0.03 0.01 11 8 0.02 -0.02 0.29 -0.01 0.01 -0.12 0.03 0.08 0.00 12 1 -0.05 0.16 -0.33 0.03 0.02 0.01 0.02 0.01 0.02 13 1 0.11 -0.16 -0.31 -0.03 -0.03 0.00 0.02 0.03 0.01 14 1 -0.02 0.00 0.04 0.01 0.00 -0.05 0.04 -0.04 0.01 15 1 0.07 -0.14 0.24 -0.05 -0.23 0.16 -0.01 0.19 -0.28 16 1 0.32 -0.06 0.06 0.20 -0.11 0.03 -0.34 0.09 -0.03 17 1 -0.04 0.02 -0.15 -0.26 0.01 -0.30 0.16 -0.04 0.27 18 1 0.06 0.19 -0.06 -0.26 0.29 0.06 0.12 -0.33 -0.03 19 1 0.06 0.03 -0.13 0.31 0.09 -0.23 0.21 0.04 -0.22 20 1 -0.03 -0.16 -0.11 0.30 -0.27 0.04 0.16 -0.31 -0.01 4 5 6 A A A Frequencies -- 341.2244 376.7938 476.6764 Red. masses -- 2.0430 2.4311 5.3302 Frc consts -- 0.1402 0.2034 0.7136 IR Inten -- 0.1342 0.0785 2.2249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.09 -0.03 -0.11 -0.01 -0.01 -0.06 2 7 0.01 0.01 -0.08 -0.05 0.03 -0.02 0.00 0.28 0.03 3 6 0.03 -0.06 -0.06 0.10 -0.08 0.09 -0.04 -0.03 0.07 4 6 0.04 -0.09 -0.03 0.07 -0.06 0.11 -0.01 -0.07 -0.04 5 6 0.02 0.00 -0.07 -0.07 0.05 -0.02 0.07 -0.06 0.01 6 6 -0.07 0.10 0.00 0.08 -0.01 -0.10 0.00 -0.08 0.04 7 1 -0.11 0.10 0.18 0.11 0.01 -0.28 -0.01 -0.09 0.10 8 1 -0.21 0.18 -0.10 0.18 -0.13 0.01 -0.04 -0.07 0.02 9 6 0.00 0.01 0.18 -0.09 0.02 0.03 0.05 0.24 -0.01 10 6 0.01 0.00 -0.01 -0.09 0.04 0.00 -0.05 0.18 0.01 11 8 0.02 -0.04 0.04 -0.09 0.07 0.01 -0.04 -0.35 -0.03 12 1 0.15 -0.27 0.47 -0.06 -0.02 0.07 0.17 0.38 -0.06 13 1 -0.21 0.31 0.40 -0.13 0.07 0.06 0.22 0.20 -0.07 14 1 0.05 -0.01 -0.13 -0.11 0.08 -0.03 0.19 -0.14 0.02 15 1 0.02 -0.12 0.09 0.04 -0.05 0.35 0.00 -0.08 -0.12 16 1 0.16 -0.13 -0.06 0.25 -0.19 0.01 -0.06 -0.05 -0.03 17 1 0.00 -0.08 -0.03 0.11 -0.09 0.33 -0.11 -0.08 0.31 18 1 0.05 -0.05 -0.07 0.28 -0.21 -0.04 0.02 -0.19 0.00 19 1 -0.03 0.09 0.05 0.14 0.02 -0.31 -0.02 0.00 -0.31 20 1 -0.11 0.10 -0.07 0.24 -0.17 -0.01 0.06 -0.18 -0.03 7 8 9 A A A Frequencies -- 505.3384 533.6756 611.0615 Red. masses -- 4.6036 4.2845 5.2442 Frc consts -- 0.6927 0.7190 1.1537 IR Inten -- 1.0601 1.4926 2.4652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 0.08 0.20 -0.09 0.10 -0.06 0.19 2 7 -0.06 0.05 0.02 -0.03 0.01 -0.14 0.23 0.16 0.07 3 6 0.09 0.12 0.04 -0.04 -0.11 -0.12 0.08 -0.01 -0.11 4 6 0.20 0.08 -0.13 -0.13 -0.07 0.08 0.04 -0.05 -0.12 5 6 0.18 -0.11 -0.06 0.04 -0.05 0.19 -0.18 -0.21 -0.03 6 6 0.03 0.02 0.03 0.17 0.11 0.20 0.02 -0.09 0.14 7 1 -0.04 -0.01 0.37 0.16 0.01 0.13 0.08 0.08 0.04 8 1 -0.20 0.20 -0.16 0.20 0.03 0.26 0.06 0.00 0.11 9 6 0.07 -0.21 0.02 0.03 -0.09 0.01 -0.16 0.02 -0.07 10 6 -0.21 -0.05 0.09 -0.06 -0.02 -0.14 -0.07 0.08 -0.18 11 8 -0.24 0.01 -0.02 -0.06 0.00 0.04 -0.07 0.10 0.05 12 1 0.26 -0.05 -0.01 -0.16 0.01 -0.16 -0.11 -0.30 0.20 13 1 0.02 -0.26 -0.01 0.34 -0.14 -0.08 -0.08 0.44 0.18 14 1 0.01 0.00 0.01 0.01 0.01 -0.07 -0.20 -0.19 -0.01 15 1 0.23 0.09 -0.36 -0.09 -0.04 -0.14 0.07 0.05 -0.06 16 1 -0.02 0.16 -0.07 -0.27 0.11 0.22 0.04 0.06 -0.04 17 1 0.05 0.09 0.18 0.01 -0.09 0.01 -0.03 -0.06 -0.26 18 1 0.15 0.04 0.00 0.07 -0.18 -0.20 -0.09 0.08 0.01 19 1 0.02 0.07 -0.10 0.09 0.22 -0.13 0.05 -0.10 0.16 20 1 0.07 -0.03 0.06 0.06 0.13 -0.13 -0.01 -0.09 0.08 10 11 12 A A A Frequencies -- 623.4457 736.2673 813.8968 Red. masses -- 2.5740 4.3728 1.6872 Frc consts -- 0.5895 1.3966 0.6585 IR Inten -- 0.4886 5.5908 3.9425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.07 0.09 -0.11 0.01 -0.08 0.01 2 7 0.09 0.05 -0.05 0.01 0.27 0.03 -0.01 0.02 0.00 3 6 0.07 -0.05 -0.13 -0.08 0.08 0.12 -0.08 0.00 -0.03 4 6 -0.01 -0.05 -0.04 -0.01 -0.02 0.00 0.00 0.04 -0.09 5 6 -0.08 -0.04 0.00 -0.08 -0.08 -0.02 0.06 0.12 0.00 6 6 -0.01 0.00 0.03 -0.02 -0.01 -0.01 0.09 -0.03 0.09 7 1 0.00 0.04 0.00 -0.04 -0.10 -0.06 0.06 0.06 0.36 8 1 -0.01 0.00 0.03 0.04 0.00 0.00 -0.19 -0.09 0.01 9 6 -0.07 0.01 0.09 -0.06 -0.30 0.00 -0.05 0.00 -0.01 10 6 0.01 0.03 0.26 0.15 -0.03 0.01 0.01 -0.02 -0.03 11 8 0.00 0.04 -0.06 0.17 0.02 -0.01 0.00 0.01 0.00 12 1 -0.01 0.51 -0.27 -0.12 -0.35 0.01 -0.20 -0.07 -0.03 13 1 -0.08 -0.54 -0.25 -0.17 -0.30 0.01 -0.10 -0.01 0.00 14 1 -0.05 -0.05 -0.07 -0.27 0.05 -0.03 0.00 0.16 0.01 15 1 -0.02 -0.02 0.09 -0.03 -0.08 0.00 -0.14 -0.29 0.16 16 1 0.10 -0.02 -0.02 0.00 -0.02 0.00 0.41 -0.07 -0.17 17 1 0.07 -0.06 -0.03 -0.14 0.03 0.37 0.10 0.08 0.29 18 1 0.07 -0.13 -0.14 -0.01 -0.09 0.06 -0.03 -0.36 -0.10 19 1 -0.07 -0.05 0.16 -0.04 0.14 -0.38 -0.17 -0.22 0.09 20 1 -0.14 0.13 -0.11 0.01 -0.12 -0.09 -0.09 0.11 -0.04 13 14 15 A A A Frequencies -- 815.2971 834.2692 879.6353 Red. masses -- 1.7705 1.5695 2.9429 Frc consts -- 0.6934 0.6436 1.3416 IR Inten -- 2.4370 10.8318 0.3363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.04 0.01 0.03 0.10 0.08 0.17 -0.02 2 7 -0.05 -0.02 0.00 -0.06 -0.02 0.00 0.01 -0.01 0.08 3 6 0.01 -0.05 -0.04 0.00 0.06 -0.08 -0.08 -0.14 -0.05 4 6 0.11 -0.01 -0.10 -0.05 0.06 -0.02 0.15 0.08 -0.09 5 6 0.03 0.09 0.01 -0.05 -0.08 -0.02 0.00 0.01 0.14 6 6 -0.02 0.03 0.13 -0.04 0.01 0.00 -0.12 -0.10 -0.13 7 1 -0.03 -0.28 -0.24 -0.03 -0.07 -0.22 -0.13 -0.10 -0.06 8 1 0.41 0.01 0.31 0.21 0.14 0.02 -0.15 -0.16 -0.11 9 6 -0.05 0.02 0.00 0.08 -0.01 0.00 -0.02 0.00 0.06 10 6 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.05 11 8 0.02 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 12 1 -0.10 0.00 -0.01 0.17 0.01 0.03 -0.25 0.06 -0.08 13 1 -0.19 -0.02 -0.01 0.14 0.04 0.02 0.20 -0.07 -0.02 14 1 0.00 0.11 0.00 0.00 -0.13 0.03 -0.05 -0.02 0.55 15 1 0.14 0.04 -0.19 -0.17 -0.20 0.28 0.11 0.00 -0.02 16 1 -0.02 -0.04 -0.12 0.39 0.14 0.05 0.22 0.11 -0.07 17 1 -0.11 -0.11 -0.11 0.24 0.18 0.26 -0.12 -0.17 -0.03 18 1 -0.04 0.05 0.01 0.08 -0.33 -0.18 -0.20 -0.18 0.02 19 1 0.19 0.21 -0.26 0.18 0.17 -0.06 0.07 0.16 0.05 20 1 0.03 -0.45 0.05 0.09 -0.21 0.12 0.16 0.23 0.07 16 17 18 A A A Frequencies -- 894.9974 930.7640 940.3792 Red. masses -- 3.2337 1.8625 2.8358 Frc consts -- 1.5262 0.9507 1.4775 IR Inten -- 19.2916 0.6706 4.8159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.07 -0.04 0.01 0.06 0.07 0.16 -0.03 2 7 0.27 0.03 0.03 0.00 -0.01 -0.02 -0.07 -0.08 -0.01 3 6 -0.01 0.03 0.05 0.06 0.05 0.08 0.04 0.15 0.03 4 6 -0.13 -0.05 0.00 -0.06 -0.03 -0.06 -0.01 -0.08 -0.01 5 6 0.11 0.11 0.01 0.02 -0.02 -0.02 0.06 -0.09 -0.01 6 6 -0.13 -0.04 -0.02 0.04 -0.02 -0.04 -0.01 -0.11 0.04 7 1 -0.17 -0.37 -0.26 -0.02 -0.11 0.19 -0.05 -0.21 0.15 8 1 0.20 -0.11 0.15 -0.05 0.20 -0.20 -0.06 -0.12 0.02 9 6 0.07 0.00 -0.02 -0.05 0.02 0.16 -0.17 0.13 -0.07 10 6 -0.07 -0.11 0.00 0.00 0.00 -0.13 0.03 -0.06 0.06 11 8 -0.11 0.05 0.01 0.01 0.01 0.02 0.05 0.02 -0.01 12 1 0.03 -0.08 0.02 -0.36 0.30 -0.21 -0.21 -0.05 0.04 13 1 -0.03 0.04 0.02 0.28 -0.31 -0.11 -0.46 0.13 -0.02 14 1 0.28 0.00 0.00 0.09 -0.06 -0.07 0.32 -0.28 0.02 15 1 -0.22 -0.30 0.06 -0.09 -0.03 0.15 -0.02 -0.19 -0.22 16 1 0.08 -0.15 -0.07 0.09 -0.23 -0.21 -0.09 0.01 0.06 17 1 0.17 0.13 0.03 0.04 0.06 -0.14 0.12 0.19 0.19 18 1 -0.14 -0.15 0.11 -0.01 0.19 0.14 0.17 0.01 -0.06 19 1 0.18 0.18 0.01 0.08 0.11 -0.17 0.06 0.15 0.03 20 1 -0.12 -0.17 -0.19 0.08 -0.20 0.12 0.10 0.20 0.00 19 20 21 A A A Frequencies -- 993.3255 1000.8930 1034.1841 Red. masses -- 2.7099 2.1206 2.7792 Frc consts -- 1.5754 1.2516 1.7513 IR Inten -- 21.4032 4.9231 18.6415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.15 0.06 -0.09 0.00 0.12 0.05 0.12 2 7 -0.01 0.13 -0.01 0.01 -0.03 -0.08 -0.10 0.08 -0.03 3 6 0.00 -0.02 -0.14 -0.06 0.11 0.09 0.11 0.05 -0.06 4 6 -0.01 -0.05 0.12 0.08 -0.11 -0.08 -0.07 -0.10 -0.04 5 6 0.15 0.05 0.05 -0.04 -0.02 0.09 -0.05 0.17 0.00 6 6 -0.02 0.05 -0.15 -0.06 0.11 -0.02 -0.09 -0.12 0.02 7 1 -0.02 0.09 -0.09 0.05 0.31 -0.40 -0.06 -0.03 -0.05 8 1 0.01 0.21 -0.23 0.15 -0.01 0.14 -0.14 -0.44 0.19 9 6 -0.08 -0.02 0.00 0.00 0.01 0.06 0.11 -0.08 0.00 10 6 0.01 -0.05 -0.02 0.00 0.00 -0.03 0.00 0.01 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 12 1 -0.33 -0.11 -0.05 -0.06 0.09 -0.03 0.13 -0.07 0.01 13 1 -0.24 -0.11 -0.02 0.18 -0.04 -0.01 0.06 -0.06 0.02 14 1 0.38 -0.11 0.10 -0.10 -0.01 0.23 -0.10 0.21 0.00 15 1 0.03 -0.04 -0.21 0.06 -0.28 -0.40 -0.04 0.01 -0.04 16 1 -0.20 0.17 0.29 -0.11 -0.07 -0.06 -0.17 -0.38 -0.25 17 1 -0.03 -0.05 0.09 -0.02 0.12 0.28 -0.05 -0.03 -0.06 18 1 0.13 -0.10 -0.23 0.06 -0.09 -0.01 0.25 0.22 -0.13 19 1 0.02 -0.07 -0.01 0.01 -0.14 0.24 -0.03 -0.05 0.08 20 1 0.07 -0.15 0.21 -0.12 0.12 -0.11 0.18 0.20 0.21 22 23 24 A A A Frequencies -- 1066.1478 1107.4473 1112.9595 Red. masses -- 3.9052 3.0129 1.7499 Frc consts -- 2.6154 2.1771 1.2771 IR Inten -- 20.2320 91.8907 8.5830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.15 -0.01 -0.02 -0.01 -0.03 0.02 0.05 2 7 -0.05 -0.01 0.25 0.02 -0.09 0.01 0.01 0.02 -0.12 3 6 0.20 0.08 -0.13 0.04 -0.01 0.00 0.01 -0.03 0.05 4 6 -0.04 -0.11 -0.10 -0.05 -0.02 0.01 -0.05 0.02 -0.04 5 6 -0.05 0.00 0.16 0.10 0.00 0.05 -0.02 -0.01 0.09 6 6 0.05 0.10 -0.06 -0.02 0.00 -0.04 0.07 -0.01 -0.03 7 1 0.08 0.23 -0.01 -0.08 -0.19 0.03 0.08 0.14 0.12 8 1 -0.11 -0.07 -0.02 0.05 0.07 -0.05 0.00 0.31 -0.24 9 6 0.02 0.02 -0.04 -0.07 -0.13 -0.03 0.02 0.01 -0.09 10 6 0.01 -0.05 0.06 -0.02 0.35 0.01 0.00 -0.03 0.12 11 8 0.00 0.00 -0.01 0.01 -0.05 0.00 -0.01 0.00 -0.02 12 1 -0.32 -0.23 0.00 -0.07 -0.16 0.00 0.00 -0.20 0.06 13 1 0.41 0.29 0.07 -0.22 -0.07 0.03 0.00 0.23 0.05 14 1 0.00 0.00 -0.01 -0.31 0.27 0.12 -0.06 -0.06 0.59 15 1 -0.07 -0.20 -0.10 -0.14 -0.35 -0.17 -0.10 -0.07 0.09 16 1 0.06 -0.02 -0.03 0.04 -0.01 0.02 0.03 -0.30 -0.27 17 1 0.16 0.06 -0.11 0.36 0.19 -0.25 -0.09 -0.09 -0.09 18 1 0.00 0.01 0.00 -0.06 -0.01 0.06 0.03 0.14 0.06 19 1 -0.24 -0.09 -0.26 0.20 0.11 0.21 0.08 0.11 -0.08 20 1 0.10 0.06 0.10 0.03 0.00 0.02 -0.03 -0.16 0.00 25 26 27 A A A Frequencies -- 1140.3509 1170.8094 1225.9418 Red. masses -- 1.4895 1.1216 1.3911 Frc consts -- 1.1412 0.9058 1.2318 IR Inten -- 2.4632 1.4944 5.4631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.04 -0.04 0.02 0.01 0.02 -0.02 -0.07 2 7 0.05 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.01 0.10 3 6 -0.05 0.04 -0.05 0.03 -0.02 0.01 -0.02 0.03 -0.08 4 6 0.05 -0.06 0.06 -0.01 0.00 0.00 0.00 -0.01 0.05 5 6 -0.05 0.04 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.03 6 6 0.06 -0.05 -0.05 0.02 -0.01 0.00 0.00 -0.01 0.04 7 1 -0.03 -0.20 0.28 0.12 0.33 -0.06 -0.01 -0.08 0.00 8 1 -0.13 0.01 -0.17 -0.09 -0.13 0.03 0.18 0.38 -0.11 9 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 0.00 0.02 10 6 0.00 -0.04 0.01 0.00 -0.02 -0.07 0.00 0.01 -0.06 11 8 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 1 0.23 0.16 0.03 0.43 0.22 0.05 0.14 0.10 0.00 13 1 0.25 0.13 0.02 -0.44 -0.22 -0.06 -0.19 -0.13 -0.03 14 1 -0.46 0.32 -0.05 -0.01 -0.03 0.25 -0.02 -0.06 0.45 15 1 0.08 -0.11 -0.29 -0.08 -0.25 -0.14 0.07 0.22 0.08 16 1 -0.21 -0.03 0.09 0.04 0.07 0.06 -0.20 -0.42 -0.25 17 1 0.08 0.10 0.14 0.15 0.06 -0.15 0.05 0.06 0.11 18 1 0.00 -0.18 -0.10 -0.13 -0.03 0.11 0.15 -0.02 -0.19 19 1 0.11 0.15 -0.07 -0.15 -0.03 -0.25 -0.02 -0.06 0.09 20 1 0.00 -0.19 0.05 0.10 -0.03 0.13 -0.13 0.02 -0.19 28 29 30 A A A Frequencies -- 1241.0351 1282.3695 1307.0117 Red. masses -- 1.4719 1.1635 1.4538 Frc consts -- 1.3356 1.1273 1.4633 IR Inten -- 13.5629 0.6817 3.4312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.03 0.02 0.01 0.01 0.01 0.04 0.00 2 7 0.04 -0.05 0.00 0.01 0.01 -0.04 -0.02 0.01 0.04 3 6 -0.06 0.04 -0.02 -0.03 -0.01 0.00 0.01 -0.05 0.00 4 6 0.05 -0.05 0.01 0.03 0.00 0.04 0.00 0.06 0.06 5 6 -0.05 0.03 -0.01 0.01 -0.01 -0.04 0.04 0.00 -0.12 6 6 0.04 -0.05 -0.01 -0.04 0.01 0.03 -0.02 -0.07 0.04 7 1 0.17 0.44 -0.05 -0.04 -0.06 -0.06 0.15 0.43 -0.22 8 1 -0.17 -0.23 0.01 0.10 0.11 0.03 -0.01 -0.01 0.01 9 6 0.07 -0.02 0.01 -0.01 0.00 0.00 -0.03 -0.01 0.03 10 6 -0.01 0.08 0.01 0.00 -0.01 0.04 0.00 -0.01 0.02 11 8 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.32 -0.20 -0.04 -0.15 -0.07 -0.02 -0.20 -0.01 -0.05 13 1 -0.13 -0.10 -0.01 0.20 0.09 0.02 0.36 0.10 0.03 14 1 0.28 -0.18 -0.05 0.00 -0.02 0.05 -0.05 0.03 0.10 15 1 0.16 0.33 0.11 0.07 0.09 -0.02 -0.11 -0.38 -0.28 16 1 -0.12 -0.10 -0.04 -0.12 -0.19 -0.10 0.01 0.00 0.01 17 1 0.13 0.14 0.08 0.43 0.26 -0.21 0.08 0.00 -0.09 18 1 -0.09 -0.18 -0.03 -0.26 -0.20 0.12 0.20 0.19 -0.09 19 1 0.13 0.19 -0.04 -0.34 -0.22 -0.31 -0.03 0.02 -0.04 20 1 -0.08 -0.21 -0.05 0.23 0.17 0.23 -0.24 -0.18 -0.27 31 32 33 A A A Frequencies -- 1316.6007 1352.0819 1356.4806 Red. masses -- 1.5006 1.3047 1.3685 Frc consts -- 1.5326 1.4053 1.4836 IR Inten -- 0.2464 1.8509 4.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.05 -0.02 -0.05 0.04 0.00 -0.01 2 7 0.00 -0.01 0.00 0.03 -0.01 -0.02 -0.07 0.03 -0.01 3 6 0.02 0.00 0.02 0.02 0.02 -0.03 0.07 0.02 0.00 4 6 0.01 -0.05 -0.01 0.01 0.08 0.05 0.02 -0.02 0.01 5 6 -0.09 0.05 -0.04 0.01 -0.02 0.02 -0.03 0.07 0.03 6 6 0.00 -0.06 0.03 -0.03 -0.07 0.04 0.00 -0.07 0.01 7 1 -0.03 -0.14 0.08 0.08 0.23 -0.13 0.04 0.09 0.00 8 1 0.13 0.44 -0.21 0.06 0.22 -0.09 0.08 0.29 -0.16 9 6 0.14 0.05 0.02 0.02 0.02 0.00 -0.05 -0.05 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.42 -0.19 -0.06 -0.07 -0.02 -0.01 0.26 0.09 0.02 13 1 -0.30 -0.15 -0.03 -0.08 -0.03 -0.01 0.17 0.08 0.03 14 1 -0.15 0.07 0.07 -0.04 0.06 -0.32 0.27 -0.10 -0.13 15 1 -0.02 -0.18 -0.14 -0.06 -0.21 -0.16 0.04 0.01 -0.05 16 1 0.04 0.36 0.29 -0.05 -0.27 -0.20 0.00 0.06 0.06 17 1 -0.05 -0.04 -0.02 -0.30 -0.18 0.17 0.05 0.01 -0.10 18 1 -0.02 0.02 0.06 -0.11 -0.10 0.03 -0.50 -0.28 0.32 19 1 -0.13 -0.11 -0.08 0.15 0.11 0.13 0.16 0.06 0.20 20 1 -0.01 0.04 -0.05 0.35 0.22 0.37 -0.21 -0.04 -0.25 34 35 36 A A A Frequencies -- 1368.0757 1381.8266 1387.9059 Red. masses -- 1.5411 1.4593 1.3966 Frc consts -- 1.6994 1.6417 1.5851 IR Inten -- 23.3181 6.5451 1.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 0.00 0.01 0.05 0.04 0.05 2 7 0.07 -0.08 -0.01 0.03 -0.03 0.00 0.01 -0.02 0.02 3 6 -0.01 0.04 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 4 6 -0.03 -0.06 -0.04 0.03 0.07 0.05 0.02 0.04 -0.01 5 6 0.03 0.07 -0.01 -0.12 0.04 -0.03 -0.01 -0.02 0.14 6 6 -0.03 -0.05 0.03 0.04 0.07 -0.02 -0.03 -0.03 -0.04 7 1 0.05 0.18 -0.08 -0.10 -0.35 0.20 -0.02 0.03 -0.06 8 1 0.11 0.25 -0.08 -0.05 -0.13 0.07 0.03 0.19 -0.15 9 6 -0.08 -0.07 -0.01 0.00 -0.05 0.00 0.01 0.01 -0.02 10 6 -0.01 0.06 0.01 -0.01 0.06 0.00 0.00 0.01 0.00 11 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.21 0.12 -0.01 0.04 -0.06 0.02 0.11 0.00 0.04 13 1 0.24 0.14 0.06 0.10 -0.03 0.00 -0.17 -0.03 -0.01 14 1 0.14 -0.02 0.11 0.48 -0.38 0.09 0.03 0.07 -0.60 15 1 0.03 0.19 0.14 -0.07 -0.37 -0.30 0.00 -0.05 -0.05 16 1 0.07 0.26 0.19 -0.05 -0.12 -0.10 0.02 -0.19 -0.19 17 1 -0.34 -0.17 0.23 -0.19 -0.12 0.08 0.08 0.05 -0.05 18 1 0.14 0.04 -0.09 0.02 -0.01 -0.02 0.19 0.08 -0.13 19 1 -0.31 -0.16 -0.32 -0.13 -0.09 -0.11 -0.29 -0.17 -0.30 20 1 0.15 0.03 0.15 0.01 -0.04 0.01 -0.24 -0.15 -0.26 37 38 39 A A A Frequencies -- 1394.4444 1479.3882 1513.4705 Red. masses -- 1.3600 1.0841 1.0743 Frc consts -- 1.5581 1.3980 1.4499 IR Inten -- 6.7997 10.0448 0.5975 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.05 0.00 0.00 0.00 0.00 -0.04 0.02 2 7 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.08 0.06 -0.04 0.00 0.00 0.00 0.00 0.03 0.03 4 6 -0.03 0.02 0.04 -0.01 -0.01 0.00 0.03 0.01 -0.01 5 6 0.07 -0.06 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 6 6 -0.01 0.04 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 -0.03 7 1 -0.02 -0.02 -0.04 0.00 0.06 0.06 -0.02 0.15 0.28 8 1 -0.05 -0.20 0.09 0.08 0.01 0.03 0.29 -0.04 0.13 9 6 0.01 0.03 0.01 -0.04 0.07 -0.01 0.00 0.00 0.00 10 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.15 -0.05 -0.01 0.16 -0.48 0.48 -0.01 0.01 -0.02 13 1 -0.08 -0.04 -0.02 0.28 -0.50 -0.39 0.00 0.02 0.01 14 1 -0.27 0.15 0.11 -0.01 0.02 0.01 0.00 0.00 0.01 15 1 -0.03 0.03 0.07 0.02 0.06 -0.04 -0.07 -0.16 0.21 16 1 -0.06 -0.12 -0.06 0.08 0.01 0.01 -0.27 0.04 0.02 17 1 -0.39 -0.23 0.19 -0.01 0.00 -0.01 -0.15 -0.05 -0.34 18 1 -0.40 -0.28 0.22 0.01 -0.01 -0.01 0.17 -0.32 -0.13 19 1 -0.21 -0.13 -0.20 0.00 0.00 -0.01 0.21 0.16 -0.33 20 1 -0.21 -0.17 -0.22 0.00 0.01 0.00 -0.18 0.37 -0.06 40 41 42 A A A Frequencies -- 1522.9443 1527.5605 1542.3480 Red. masses -- 1.0809 1.0879 1.0917 Frc consts -- 1.4771 1.4956 1.5300 IR Inten -- 3.3223 6.4024 1.7323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 0.03 -0.02 2 7 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.03 -0.04 0.00 -0.02 -0.03 0.00 0.02 0.03 4 6 -0.03 -0.01 0.02 0.03 0.01 -0.02 -0.04 -0.01 0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.04 -0.02 0.00 -0.04 7 1 -0.03 0.09 0.22 -0.03 0.20 0.39 -0.03 0.16 0.33 8 1 0.22 -0.03 0.09 0.40 -0.04 0.16 0.34 -0.05 0.15 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.04 0.06 -0.07 13 1 -0.03 0.03 0.03 -0.01 0.00 0.00 -0.05 0.06 0.05 14 1 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 15 1 0.07 0.16 -0.26 -0.09 -0.20 0.28 0.11 0.23 -0.36 16 1 0.31 -0.05 -0.03 -0.35 0.05 0.02 0.43 -0.08 -0.04 17 1 0.15 0.04 0.39 0.12 0.04 0.27 -0.11 -0.03 -0.26 18 1 -0.18 0.36 0.14 -0.12 0.26 0.09 0.12 -0.25 -0.09 19 1 0.19 0.14 -0.33 -0.15 -0.11 0.23 -0.13 -0.09 0.21 20 1 -0.18 0.36 -0.06 0.12 -0.27 0.03 0.12 -0.24 0.04 43 44 45 A A A Frequencies -- 1855.2658 3046.6008 3047.5534 Red. masses -- 12.6657 1.0632 1.0613 Frc consts -- 25.6857 5.8141 5.8077 IR Inten -- 274.2192 14.5784 24.1020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 2 7 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 7 1 0.00 0.02 0.02 0.03 -0.01 0.00 0.58 -0.15 0.08 8 1 0.02 0.01 0.00 -0.02 0.03 0.05 -0.25 0.34 0.57 9 6 -0.06 -0.02 0.00 -0.02 0.06 -0.03 0.00 0.00 0.00 10 6 0.81 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.53 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.12 0.09 -0.02 0.17 -0.27 -0.38 0.00 0.00 0.01 13 1 0.03 0.04 0.02 0.11 -0.43 0.72 -0.01 0.03 -0.04 14 1 -0.02 -0.02 0.00 0.07 0.11 0.02 -0.13 -0.19 -0.03 15 1 0.00 0.02 -0.01 0.05 -0.02 0.01 0.10 -0.04 0.02 16 1 0.02 0.01 0.00 0.00 0.05 -0.07 0.00 0.09 -0.12 17 1 -0.01 0.03 -0.03 0.00 0.01 0.00 -0.02 0.03 0.00 18 1 0.06 -0.01 -0.03 0.00 0.00 0.00 0.02 -0.01 0.03 19 1 -0.02 0.01 0.06 0.00 0.00 0.00 -0.08 0.11 0.01 20 1 0.07 -0.03 0.03 0.00 0.00 0.00 0.09 0.02 -0.10 46 47 48 A A A Frequencies -- 3048.1685 3067.9326 3068.7045 Red. masses -- 1.0601 1.0616 1.0649 Frc consts -- 5.8033 5.8869 5.9082 IR Inten -- 24.8596 52.7687 46.8319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.06 -0.02 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.05 0.04 0.00 0.01 0.01 4 6 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 7 1 -0.16 0.04 -0.02 -0.02 0.01 0.00 -0.04 0.01 -0.01 8 1 0.06 -0.08 -0.13 0.02 -0.03 -0.05 -0.07 0.11 0.18 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 -0.02 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.00 13 1 -0.01 0.02 -0.04 0.00 -0.01 0.02 0.00 -0.01 0.02 14 1 -0.09 -0.13 -0.02 -0.11 -0.17 -0.02 -0.12 -0.18 -0.03 15 1 0.60 -0.22 0.09 0.11 -0.04 0.02 -0.02 0.01 0.00 16 1 -0.02 0.40 -0.53 0.00 0.09 -0.12 0.00 0.00 0.00 17 1 -0.09 0.15 0.01 0.36 -0.63 -0.03 0.05 -0.08 -0.01 18 1 0.08 -0.02 0.12 -0.32 0.07 -0.50 -0.04 0.01 -0.07 19 1 0.01 -0.02 0.00 -0.08 0.11 0.01 0.47 -0.64 -0.06 20 1 -0.01 0.00 0.02 0.06 0.01 -0.06 -0.33 -0.06 0.36 49 50 51 A A A Frequencies -- 3078.1125 3082.8687 3085.9421 Red. masses -- 1.0872 1.1052 1.1019 Frc consts -- 6.0694 6.1885 6.1826 IR Inten -- 29.7948 5.8073 27.8744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 -0.02 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.02 -0.02 0.02 0.01 -0.01 0.01 4 6 -0.02 0.00 0.00 -0.04 0.05 -0.05 -0.02 0.02 -0.02 5 6 -0.04 -0.06 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 6 6 0.01 -0.01 -0.02 0.03 -0.01 -0.01 -0.07 0.03 0.02 7 1 -0.07 0.02 -0.01 -0.26 0.07 -0.04 0.65 -0.16 0.11 8 1 -0.10 0.15 0.26 -0.05 0.08 0.14 0.15 -0.21 -0.38 9 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 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 0.02 -0.04 -0.05 0.02 -0.03 -0.05 -0.02 0.04 0.05 13 1 -0.03 0.11 -0.17 0.01 -0.01 0.02 0.00 -0.02 0.02 14 1 0.47 0.70 0.11 -0.12 -0.18 -0.03 0.09 0.13 0.02 15 1 0.23 -0.08 0.03 0.52 -0.18 0.07 0.28 -0.10 0.03 16 1 0.00 0.04 -0.05 0.00 -0.36 0.50 0.00 -0.11 0.15 17 1 0.06 -0.10 0.00 -0.12 0.21 0.02 -0.04 0.07 0.01 18 1 -0.08 0.02 -0.13 -0.13 0.03 -0.21 -0.09 0.02 -0.14 19 1 0.08 -0.11 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.09 0.02 -0.10 -0.23 -0.05 0.26 52 53 54 A A A Frequencies -- 3091.6722 3113.5024 3119.0790 Red. masses -- 1.0997 1.1072 1.1068 Frc consts -- 6.1929 6.3239 6.3441 IR Inten -- 13.1919 35.1233 36.5299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.07 -0.03 -0.05 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 7 1 -0.05 0.01 -0.01 0.02 -0.01 0.00 -0.22 0.05 -0.04 8 1 -0.03 0.05 0.09 0.01 -0.02 -0.03 -0.07 0.11 0.19 9 6 0.02 -0.02 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 10 6 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 -0.30 0.49 0.64 0.01 -0.02 -0.03 -0.01 0.02 0.02 13 1 0.07 -0.25 0.39 -0.01 0.02 -0.03 0.00 0.00 0.01 14 1 0.07 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.00 -0.26 0.09 -0.03 -0.08 0.03 -0.01 16 1 0.00 0.00 0.00 0.00 0.16 -0.21 0.00 0.04 -0.05 17 1 -0.01 0.02 0.00 -0.28 0.50 0.04 -0.06 0.11 0.01 18 1 -0.03 0.00 -0.04 -0.36 0.07 -0.57 -0.08 0.02 -0.12 19 1 0.02 -0.03 0.00 0.06 -0.09 -0.01 -0.30 0.43 0.03 20 1 0.04 0.01 -0.05 0.12 0.03 -0.13 -0.50 -0.12 0.55 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 Molecular mass: 125.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 726.165966 1075.317957 1097.940132 X 0.999849 -0.016274 -0.006148 Y 0.015729 0.996657 -0.080168 Z 0.007432 0.080059 0.996762 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11928 0.08055 0.07889 Rotational constants (GHZ): 2.48530 1.67833 1.64375 Zero-point vibrational energy 462549.4 (Joules/Mol) 110.55197 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.98 241.58 406.84 490.95 542.12 (Kelvin) 685.83 727.07 767.84 879.18 897.00 1059.32 1171.01 1173.03 1200.33 1265.60 1287.70 1339.16 1352.99 1429.17 1440.06 1487.96 1533.95 1593.37 1601.30 1640.71 1684.53 1763.85 1785.57 1845.04 1880.50 1894.29 1945.34 1951.67 1968.35 1988.14 1996.88 2006.29 2128.51 2177.54 2191.17 2197.82 2219.09 2669.31 4383.37 4384.74 4385.63 4414.07 4415.18 4428.71 4435.55 4439.98 4448.22 4479.63 4487.65 Zero-point correction= 0.176176 (Hartree/Particle) Thermal correction to Energy= 0.183478 Thermal correction to Enthalpy= 0.184422 Thermal correction to Gibbs Free Energy= 0.143876 Sum of electronic and zero-point Energies= -403.150006 Sum of electronic and thermal Energies= -403.142704 Sum of electronic and thermal Enthalpies= -403.141759 Sum of electronic and thermal Free Energies= -403.182305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.134 29.212 85.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.385 Rotational 0.889 2.981 28.241 Vibrational 113.357 23.250 16.710 Vibration 1 0.594 1.982 5.423 Vibration 2 0.625 1.882 2.459 Vibration 3 0.682 1.706 1.517 Vibration 4 0.721 1.593 1.206 Vibration 5 0.747 1.520 1.052 Vibration 6 0.833 1.302 0.719 Vibration 7 0.861 1.238 0.645 Vibration 8 0.889 1.176 0.579 Vibration 9 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.663370D-66 -66.178244 -152.381038 Total V=0 0.719142D+15 14.856814 34.209079 Vib (Bot) 0.363979D-79 -79.438924 -182.914883 Vib (Bot) 1 0.562053D+01 0.749777 1.726426 Vib (Bot) 2 0.120102D+01 0.079550 0.183171 Vib (Bot) 3 0.678929D+00 -0.168176 -0.387239 Vib (Bot) 4 0.543751D+00 -0.264600 -0.609263 Vib (Bot) 5 0.480926D+00 -0.317922 -0.732042 Vib (Bot) 6 0.351858D+00 -0.453632 -1.044527 Vib (Bot) 7 0.323690D+00 -0.489871 -1.127970 Vib (Bot) 8 0.298647D+00 -0.524841 -1.208491 Vib (Bot) 9 0.241577D+00 -0.616944 -1.420566 Vib (V=0) 0.394579D+02 1.596134 3.675235 Vib (V=0) 1 0.614272D+01 0.788361 1.815268 Vib (V=0) 2 0.180094D+01 0.255500 0.588309 Vib (V=0) 3 0.134318D+01 0.128133 0.295036 Vib (V=0) 4 0.123869D+01 0.092963 0.214056 Vib (V=0) 5 0.119375D+01 0.076914 0.177100 Vib (V=0) 6 0.111140D+01 0.045869 0.105616 Vib (V=0) 7 0.109563D+01 0.039664 0.091329 Vib (V=0) 8 0.108240D+01 0.034388 0.079181 Vib (V=0) 9 0.105530D+01 0.023376 0.053826 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.549868D+08 7.740258 17.822603 Rotational 0.331453D+06 5.520422 12.711242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009553 0.000006643 -0.000001804 2 7 0.000008950 -0.000000433 -0.000003226 3 6 0.000002132 0.000005768 -0.000000845 4 6 0.000001778 0.000010582 0.000004292 5 6 0.000001290 -0.000000866 0.000001951 6 6 -0.000010240 -0.000010541 -0.000000126 7 1 -0.000002255 0.000005950 -0.000000205 8 1 -0.000004138 -0.000002568 -0.000000326 9 6 -0.000011593 -0.000006534 -0.000004072 10 6 -0.000000939 -0.000007501 0.000005047 11 8 0.000002407 -0.000015371 -0.000001794 12 1 -0.000009929 -0.000008242 -0.000001872 13 1 -0.000010296 -0.000001642 -0.000002579 14 1 -0.000012391 0.000004722 -0.000000294 15 1 -0.000001230 0.000013040 0.000002102 16 1 -0.000005439 0.000013791 -0.000000487 17 1 0.000012248 0.000007442 0.000002776 18 1 0.000008044 0.000003482 0.000000795 19 1 0.000012809 -0.000002287 0.000003180 20 1 0.000009237 -0.000015436 -0.000002513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015436 RMS 0.000006912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006284 RMS 0.000001288 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 --- 0.00032 0.00263 0.00414 0.01459 0.02051 Eigenvalues --- 0.02313 0.03215 0.03221 0.04136 0.04154 Eigenvalues --- 0.04268 0.04332 0.04570 0.04679 0.04965 Eigenvalues --- 0.05148 0.05942 0.06506 0.06730 0.07382 Eigenvalues --- 0.07589 0.07842 0.07883 0.08304 0.08462 Eigenvalues --- 0.08963 0.09231 0.09791 0.10384 0.10783 Eigenvalues --- 0.18757 0.19904 0.21479 0.21664 0.22158 Eigenvalues --- 0.23166 0.23559 0.26108 0.26592 0.27435 Eigenvalues --- 0.28925 0.31469 0.32885 0.33066 0.33106 Eigenvalues --- 0.33445 0.33467 0.33602 0.33757 0.33836 Eigenvalues --- 0.34024 0.34413 0.34674 0.89927 Angle between quadratic step and forces= 76.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037726 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80881 0.00000 0.00000 0.00001 0.00001 2.80882 R2 2.95507 -0.00001 0.00000 -0.00005 -0.00005 2.95503 R3 2.07003 0.00000 0.00000 0.00001 0.00001 2.07003 R4 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R5 2.80444 0.00000 0.00000 -0.00001 -0.00001 2.80443 R6 2.74882 0.00000 0.00000 -0.00001 -0.00001 2.74882 R7 2.94918 0.00000 0.00000 -0.00001 -0.00001 2.94917 R8 2.06984 0.00000 0.00000 0.00000 0.00000 2.06985 R9 2.06883 0.00000 0.00000 0.00000 0.00000 2.06884 R10 2.90986 0.00000 0.00000 -0.00001 -0.00001 2.90985 R11 2.07231 0.00000 0.00000 0.00000 0.00000 2.07230 R12 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 R13 2.91573 0.00000 0.00000 0.00003 0.00003 2.91575 R14 2.91287 0.00000 0.00000 0.00002 0.00002 2.91289 R15 2.07025 0.00000 0.00000 0.00000 0.00000 2.07024 R16 2.07206 0.00000 0.00000 0.00000 0.00000 2.07205 R17 2.07312 0.00000 0.00000 0.00001 0.00001 2.07312 R18 2.89262 0.00000 0.00000 0.00000 0.00000 2.89262 R19 2.07273 0.00000 0.00000 -0.00001 -0.00001 2.07272 R20 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R21 2.27954 0.00000 0.00000 0.00000 0.00000 2.27954 A1 1.95542 0.00000 0.00000 -0.00004 -0.00004 1.95538 A2 1.86015 0.00000 0.00000 -0.00005 -0.00005 1.86010 A3 1.88351 0.00000 0.00000 0.00006 0.00006 1.88357 A4 1.94343 0.00000 0.00000 0.00000 0.00000 1.94343 A5 1.94771 0.00000 0.00000 0.00005 0.00005 1.94777 A6 1.86893 0.00000 0.00000 -0.00002 -0.00002 1.86892 A7 1.90329 0.00000 0.00000 -0.00004 -0.00004 1.90325 A8 1.86665 0.00000 0.00000 0.00001 0.00001 1.86665 A9 1.90362 0.00000 0.00000 0.00003 0.00003 1.90365 A10 1.96818 0.00000 0.00000 -0.00001 -0.00001 1.96818 A11 1.86185 0.00000 0.00000 0.00001 0.00002 1.86186 A12 1.87614 0.00000 0.00000 0.00001 0.00001 1.87615 A13 1.94502 0.00000 0.00000 0.00001 0.00001 1.94502 A14 1.94394 0.00000 0.00000 0.00000 0.00000 1.94394 A15 1.86314 0.00000 0.00000 -0.00003 -0.00003 1.86312 A16 1.87745 0.00000 0.00000 -0.00004 -0.00004 1.87741 A17 1.93887 0.00000 0.00000 0.00000 0.00000 1.93887 A18 1.93396 0.00000 0.00000 0.00002 0.00002 1.93398 A19 1.92019 0.00000 0.00000 0.00001 0.00001 1.92020 A20 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A21 1.86668 0.00000 0.00000 0.00001 0.00001 1.86669 A22 1.89570 0.00000 0.00000 0.00007 0.00007 1.89577 A23 1.88660 0.00000 0.00000 0.00000 0.00000 1.88660 A24 1.93218 0.00000 0.00000 0.00002 0.00002 1.93219 A25 1.89013 0.00000 0.00000 -0.00008 -0.00008 1.89005 A26 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A27 1.92905 0.00000 0.00000 -0.00001 -0.00001 1.92905 A28 1.88794 0.00000 0.00000 0.00000 0.00000 1.88794 A29 1.93539 0.00000 0.00000 0.00001 0.00001 1.93540 A30 1.93399 0.00000 0.00000 0.00003 0.00003 1.93402 A31 1.92177 0.00000 0.00000 0.00005 0.00005 1.92182 A32 1.91934 0.00000 0.00000 -0.00007 -0.00007 1.91926 A33 1.86573 0.00000 0.00000 -0.00001 -0.00001 1.86572 A34 1.89585 0.00000 0.00000 -0.00004 -0.00004 1.89580 A35 1.96336 0.00000 0.00000 0.00000 0.00000 1.96336 A36 1.94728 0.00000 0.00000 -0.00002 -0.00002 1.94726 A37 1.89024 0.00000 0.00000 0.00001 0.00001 1.89025 A38 1.90638 0.00000 0.00000 0.00005 0.00005 1.90644 A39 1.85931 0.00000 0.00000 0.00001 0.00001 1.85932 A40 1.97505 0.00000 0.00000 -0.00003 -0.00003 1.97503 A41 2.13881 0.00000 0.00000 0.00000 0.00000 2.13880 A42 2.16845 0.00000 0.00000 0.00002 0.00002 2.16847 D1 -1.06759 0.00000 0.00000 -0.00042 -0.00042 -1.06801 D2 0.98864 0.00000 0.00000 -0.00040 -0.00040 0.98824 D3 1.06218 0.00000 0.00000 -0.00048 -0.00048 1.06170 D4 3.11841 0.00000 0.00000 -0.00046 -0.00046 3.11795 D5 3.06462 0.00000 0.00000 -0.00050 -0.00050 3.06412 D6 -1.16234 0.00000 0.00000 -0.00048 -0.00048 -1.16282 D7 0.08517 0.00000 0.00000 0.00067 0.00067 0.08583 D8 2.19415 0.00000 0.00000 0.00073 0.00073 2.19489 D9 -2.01998 0.00000 0.00000 0.00074 0.00074 -2.01924 D10 -1.99628 0.00000 0.00000 0.00077 0.00077 -1.99551 D11 0.11271 0.00000 0.00000 0.00083 0.00083 0.11354 D12 2.18176 0.00000 0.00000 0.00084 0.00084 2.18260 D13 2.19951 0.00000 0.00000 0.00076 0.00076 2.20026 D14 -1.97469 0.00000 0.00000 0.00082 0.00082 -1.97387 D15 0.09436 0.00000 0.00000 0.00083 0.00083 0.09519 D16 0.95260 0.00000 0.00000 -0.00023 -0.00023 0.95237 D17 -1.18813 0.00000 0.00000 -0.00024 -0.00024 -1.18838 D18 3.10195 0.00000 0.00000 -0.00023 -0.00023 3.10173 D19 -1.08018 0.00000 0.00000 -0.00024 -0.00024 -1.08042 D20 3.06228 0.00000 0.00000 -0.00025 -0.00025 3.06203 D21 1.06918 0.00000 0.00000 -0.00023 -0.00023 1.06894 D22 -1.13778 0.00000 0.00000 -0.00033 -0.00033 -1.13811 D23 1.96058 0.00000 0.00000 -0.00045 -0.00045 1.96013 D24 0.91823 0.00000 0.00000 -0.00035 -0.00035 0.91788 D25 -2.26660 0.00000 0.00000 -0.00048 -0.00048 -2.26707 D26 0.11627 0.00000 0.00000 0.00044 0.00044 0.11671 D27 -1.98619 0.00000 0.00000 0.00045 0.00045 -1.98575 D28 2.22454 0.00000 0.00000 0.00043 0.00043 2.22496 D29 2.20972 0.00000 0.00000 0.00046 0.00046 2.21018 D30 0.10726 0.00000 0.00000 0.00047 0.00047 0.10773 D31 -1.96520 0.00000 0.00000 0.00044 0.00044 -1.96475 D32 -1.99487 0.00000 0.00000 0.00043 0.00043 -1.99444 D33 2.18586 0.00000 0.00000 0.00044 0.00044 2.18629 D34 0.11340 0.00000 0.00000 0.00041 0.00041 0.11381 D35 -1.10076 0.00000 0.00000 -0.00018 -0.00018 -1.10094 D36 0.94641 0.00000 0.00000 -0.00024 -0.00024 0.94617 D37 3.06155 0.00000 0.00000 -0.00024 -0.00024 3.06131 D38 1.01345 0.00000 0.00000 -0.00020 -0.00020 1.01325 D39 3.06063 0.00000 0.00000 -0.00026 -0.00026 3.06037 D40 -1.10742 0.00000 0.00000 -0.00026 -0.00026 -1.10767 D41 3.06998 0.00000 0.00000 -0.00018 -0.00018 3.06980 D42 -1.16603 0.00000 0.00000 -0.00024 -0.00024 -1.16627 D43 0.94911 0.00000 0.00000 -0.00024 -0.00024 0.94887 D44 0.99096 0.00000 0.00000 -0.00042 -0.00042 0.99054 D45 -1.12647 0.00000 0.00000 -0.00046 -0.00046 -1.12693 D46 3.10522 0.00000 0.00000 -0.00043 -0.00043 3.10479 D47 -1.05395 0.00000 0.00000 -0.00042 -0.00042 -1.05437 D48 3.11180 0.00000 0.00000 -0.00046 -0.00046 3.11134 D49 1.06030 0.00000 0.00000 -0.00043 -0.00043 1.05988 D50 3.11382 0.00000 0.00000 -0.00036 -0.00036 3.11346 D51 0.99638 0.00000 0.00000 -0.00040 -0.00040 0.99598 D52 -1.05511 0.00000 0.00000 -0.00037 -0.00037 -1.05548 D53 -1.11421 0.00000 0.00000 -0.00030 -0.00030 -1.11451 D54 3.07665 0.00000 0.00000 -0.00029 -0.00029 3.07636 D55 0.98821 0.00000 0.00000 -0.00028 -0.00028 0.98792 D56 0.93656 0.00000 0.00000 -0.00026 -0.00026 0.93629 D57 -1.15578 0.00000 0.00000 -0.00025 -0.00025 -1.15602 D58 3.03897 0.00000 0.00000 -0.00024 -0.00024 3.03873 D59 3.05190 0.00000 0.00000 -0.00032 -0.00032 3.05158 D60 0.95957 0.00000 0.00000 -0.00030 -0.00030 0.95927 D61 -1.12887 0.00000 0.00000 -0.00030 -0.00030 -1.12917 D62 0.15390 0.00000 0.00000 0.00053 0.00053 0.15443 D63 -2.94360 0.00000 0.00000 0.00066 0.00066 -2.94294 D64 2.29120 0.00000 0.00000 0.00051 0.00051 2.29171 D65 -0.80630 0.00000 0.00000 0.00064 0.00064 -0.80566 D66 -1.97364 0.00000 0.00000 0.00055 0.00055 -1.97309 D67 1.21204 0.00000 0.00000 0.00068 0.00068 1.21272 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001526 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-6.281773D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4864 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5638 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.484 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4546 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5606 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0953 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0948 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5398 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0968 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5429 -DE/DX = 0.0 ! ! R14 R(5,9) 1.5414 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0955 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0965 -DE/DX = 0.0 ! ! R17 R(6,8) 1.097 -DE/DX = 0.0 ! ! R18 R(9,10) 1.5307 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0968 -DE/DX = 0.0 ! ! R20 R(9,13) 1.0988 -DE/DX = 0.0 ! ! R21 R(10,11) 1.2063 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0373 -DE/DX = 0.0 ! ! A2 A(2,1,19) 106.579 -DE/DX = 0.0 ! ! A3 A(2,1,20) 107.9169 -DE/DX = 0.0 ! ! A4 A(6,1,19) 111.3506 -DE/DX = 0.0 ! ! A5 A(6,1,20) 111.5958 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.0821 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0504 -DE/DX = 0.0 ! ! A8 A(1,2,10) 106.9509 -DE/DX = 0.0 ! ! A9 A(3,2,10) 109.0695 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7687 -DE/DX = 0.0 ! ! A11 A(2,3,17) 106.676 -DE/DX = 0.0 ! ! A12 A(2,3,18) 107.4947 -DE/DX = 0.0 ! ! A13 A(4,3,17) 111.4413 -DE/DX = 0.0 ! ! A14 A(4,3,18) 111.3794 -DE/DX = 0.0 ! ! A15 A(17,3,18) 106.7502 -DE/DX = 0.0 ! ! A16 A(3,4,5) 107.57 -DE/DX = 0.0 ! ! A17 A(3,4,15) 111.0893 -DE/DX = 0.0 ! ! A18 A(3,4,16) 110.8078 -DE/DX = 0.0 ! ! A19 A(5,4,15) 110.0188 -DE/DX = 0.0 ! ! A20 A(5,4,16) 110.4268 -DE/DX = 0.0 ! ! A21 A(15,4,16) 106.953 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.6158 -DE/DX = 0.0 ! ! A23 A(4,5,9) 108.0942 -DE/DX = 0.0 ! ! A24 A(4,5,14) 110.7056 -DE/DX = 0.0 ! ! A25 A(6,5,9) 108.2966 -DE/DX = 0.0 ! ! A26 A(6,5,14) 110.5202 -DE/DX = 0.0 ! ! A27 A(9,5,14) 110.5266 -DE/DX = 0.0 ! ! A28 A(1,6,5) 108.171 -DE/DX = 0.0 ! ! A29 A(1,6,7) 110.8894 -DE/DX = 0.0 ! ! A30 A(1,6,8) 110.8096 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.1094 -DE/DX = 0.0 ! ! A32 A(5,6,8) 109.97 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.8987 -DE/DX = 0.0 ! ! A34 A(5,9,10) 108.6241 -DE/DX = 0.0 ! ! A35 A(5,9,12) 112.4923 -DE/DX = 0.0 ! ! A36 A(5,9,13) 111.5709 -DE/DX = 0.0 ! ! A37 A(10,9,12) 108.3026 -DE/DX = 0.0 ! ! A38 A(10,9,13) 109.2278 -DE/DX = 0.0 ! ! A39 A(12,9,13) 106.5305 -DE/DX = 0.0 ! ! A40 A(2,10,9) 113.1622 -DE/DX = 0.0 ! ! A41 A(2,10,11) 122.5447 -DE/DX = 0.0 ! ! A42 A(9,10,11) 124.2429 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -61.1682 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 56.6451 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.8586 -DE/DX = 0.0 ! ! D4 D(19,1,2,10) 178.6719 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 175.5896 -DE/DX = 0.0 ! ! D6 D(20,1,2,10) -66.597 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 4.8796 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 125.7157 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -115.7364 -DE/DX = 0.0 ! ! D10 D(19,1,6,5) -114.3782 -DE/DX = 0.0 ! ! D11 D(19,1,6,7) 6.4579 -DE/DX = 0.0 ! ! D12 D(19,1,6,8) 125.0057 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 126.0224 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -113.1415 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 5.4064 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 54.5799 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -68.0749 -DE/DX = 0.0 ! ! D18 D(1,2,3,18) 177.7289 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) -61.8898 -DE/DX = 0.0 ! ! D20 D(10,2,3,17) 175.4555 -DE/DX = 0.0 ! ! D21 D(10,2,3,18) 61.2592 -DE/DX = 0.0 ! ! D22 D(1,2,10,9) -65.1899 -DE/DX = 0.0 ! ! D23 D(1,2,10,11) 112.3328 -DE/DX = 0.0 ! ! D24 D(3,2,10,9) 52.6109 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) -129.8664 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 6.6618 -DE/DX = 0.0 ! ! D27 D(2,3,4,15) -113.8005 -DE/DX = 0.0 ! ! D28 D(2,3,4,16) 127.4565 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) 126.6078 -DE/DX = 0.0 ! ! D30 D(17,3,4,15) 6.1456 -DE/DX = 0.0 ! ! D31 D(17,3,4,16) -112.5974 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) -114.2974 -DE/DX = 0.0 ! ! D33 D(18,3,4,15) 125.2403 -DE/DX = 0.0 ! ! D34 D(18,3,4,16) 6.4973 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -63.069 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 54.2254 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) 175.414 -DE/DX = 0.0 ! ! D38 D(15,4,5,6) 58.0667 -DE/DX = 0.0 ! ! D39 D(15,4,5,9) 175.361 -DE/DX = 0.0 ! ! D40 D(15,4,5,14) -63.4503 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 175.8969 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) -66.8087 -DE/DX = 0.0 ! ! D43 D(16,4,5,14) 54.3799 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 56.7781 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) -64.5419 -DE/DX = 0.0 ! ! D46 D(4,5,6,8) 177.9161 -DE/DX = 0.0 ! ! D47 D(9,5,6,1) -60.387 -DE/DX = 0.0 ! ! D48 D(9,5,6,7) 178.293 -DE/DX = 0.0 ! ! D49 D(9,5,6,8) 60.751 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 178.4086 -DE/DX = 0.0 ! ! D51 D(14,5,6,7) 57.0886 -DE/DX = 0.0 ! ! D52 D(14,5,6,8) -60.4534 -DE/DX = 0.0 ! ! D53 D(4,5,9,10) -63.8393 -DE/DX = 0.0 ! ! D54 D(4,5,9,12) 176.279 -DE/DX = 0.0 ! ! D55 D(4,5,9,13) 56.62 -DE/DX = 0.0 ! ! D56 D(6,5,9,10) 53.6607 -DE/DX = 0.0 ! ! D57 D(6,5,9,12) -66.2211 -DE/DX = 0.0 ! ! D58 D(6,5,9,13) 174.12 -DE/DX = 0.0 ! ! D59 D(14,5,9,10) 174.8611 -DE/DX = 0.0 ! ! D60 D(14,5,9,12) 54.9793 -DE/DX = 0.0 ! ! D61 D(14,5,9,13) -64.6796 -DE/DX = 0.0 ! ! D62 D(5,9,10,2) 8.8181 -DE/DX = 0.0 ! ! D63 D(5,9,10,11) -168.6557 -DE/DX = 0.0 ! ! D64 D(12,9,10,2) 131.276 -DE/DX = 0.0 ! ! D65 D(12,9,10,11) -46.1978 -DE/DX = 0.0 ! ! D66 D(13,9,10,2) -113.0813 -DE/DX = 0.0 ! ! 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M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 13 minutes 26.6 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:37:51 2018.