Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/562418/Gau-3197.inp" -scrdir="/scratch/webmo-13362/562418/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3198. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 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; --------------------------- C7H14O 1-methylcyclohexanol --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 C 5 B10 6 A9 1 D8 0 H 11 B11 5 A10 6 D9 0 H 11 B12 5 A11 6 D10 0 H 11 B13 5 A12 6 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 2 B19 1 A18 6 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53572 B2 1.53574 B3 1.53554 B4 1.53629 B5 1.53556 B6 1.11642 B7 1.1158 B8 1.1181 B9 1.05 B10 1.40986 B11 0.94221 B12 1.09 B13 1.09 B14 1.11585 B15 1.1164 B16 1.1161 B17 1.11668 B18 1.11611 B19 1.11665 B20 1.11611 B21 1.11665 A1 110.96217 A2 110.87143 A3 110.6501 A4 110.90557 A5 109.95041 A6 109.45549 A7 109.9546 A8 93.86519 A9 109.37706 A10 107.45939 A11 109.47122 A12 109.47122 A13 109.36673 A14 109.99902 A15 109.46176 A16 109.92971 A17 109.44279 A18 109.90558 A19 109.45757 A20 109.9357 D1 56.37727 D2 -56.41734 D3 -56.34513 D4 178.01233 D5 -64.43207 D6 65.01383 D7 83.34706 D8 -177.65837 D9 -173.45563 D10 -53.45563 D11 66.54437 D12 64.45275 D13 -178.01431 D14 -64.4823 D15 178.13776 D16 64.55161 D17 -178.1194 D18 64.51312 D19 -178.11891 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5357 estimate D2E/DX2 ! ! R2 R(1,6) 1.5356 estimate D2E/DX2 ! ! R3 R(1,21) 1.1161 estimate D2E/DX2 ! ! R4 R(1,22) 1.1166 estimate D2E/DX2 ! ! R5 R(2,3) 1.5357 estimate D2E/DX2 ! ! R6 R(2,19) 1.1161 estimate D2E/DX2 ! ! R7 R(2,20) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5355 estimate D2E/DX2 ! ! R9 R(3,17) 1.1161 estimate D2E/DX2 ! ! R10 R(3,18) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.5363 estimate D2E/DX2 ! ! R12 R(4,15) 1.1159 estimate D2E/DX2 ! ! R13 R(4,16) 1.1164 estimate D2E/DX2 ! ! R14 R(5,6) 1.5359 estimate D2E/DX2 ! ! R15 R(5,9) 1.1181 estimate D2E/DX2 ! ! R16 R(5,11) 1.4099 estimate D2E/DX2 ! ! R17 R(6,7) 1.1164 estimate D2E/DX2 ! ! R18 R(6,8) 1.1158 estimate D2E/DX2 ! ! R19 R(9,10) 1.05 estimate D2E/DX2 ! ! R20 R(11,12) 0.9422 estimate D2E/DX2 ! ! R21 R(11,13) 1.09 estimate D2E/DX2 ! ! R22 R(11,14) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9056 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4576 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.9357 estimate D2E/DX2 ! ! A4 A(6,1,21) 109.4463 estimate D2E/DX2 ! ! A5 A(6,1,22) 109.9232 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.0914 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9622 estimate D2E/DX2 ! ! A8 A(1,2,19) 109.4428 estimate D2E/DX2 ! ! A9 A(1,2,20) 109.9056 estimate D2E/DX2 ! ! A10 A(3,2,19) 109.4559 estimate D2E/DX2 ! ! A11 A(3,2,20) 109.9099 estimate D2E/DX2 ! ! A12 A(19,2,20) 107.081 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.8714 estimate D2E/DX2 ! ! A14 A(2,3,17) 109.4618 estimate D2E/DX2 ! ! A15 A(2,3,18) 109.9297 estimate D2E/DX2 ! ! A16 A(4,3,17) 109.4626 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.9338 estimate D2E/DX2 ! ! A18 A(17,3,18) 107.1021 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.6501 estimate D2E/DX2 ! ! A20 A(3,4,15) 109.3667 estimate D2E/DX2 ! ! A21 A(3,4,16) 109.999 estimate D2E/DX2 ! ! A22 A(5,4,15) 109.6342 estimate D2E/DX2 ! ! A23 A(5,4,16) 109.8831 estimate D2E/DX2 ! ! A24 A(15,4,16) 107.241 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.0216 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.7513 estimate D2E/DX2 ! ! A27 A(4,5,11) 109.5629 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.9546 estimate D2E/DX2 ! ! A29 A(6,5,11) 109.3771 estimate D2E/DX2 ! ! A30 A(9,5,11) 107.0884 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.6611 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.9504 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.4555 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.9581 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.5085 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.2397 estimate D2E/DX2 ! ! A37 A(5,9,10) 93.8652 estimate D2E/DX2 ! ! A38 A(5,11,12) 107.4594 estimate D2E/DX2 ! ! A39 A(5,11,13) 109.4712 estimate D2E/DX2 ! ! A40 A(5,11,14) 109.4712 estimate D2E/DX2 ! ! A41 A(12,11,13) 110.4676 estimate D2E/DX2 ! ! A42 A(12,11,14) 110.4676 estimate D2E/DX2 ! ! A43 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.3451 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 64.5516 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -178.1194 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 64.5131 estimate D2E/DX2 ! ! D5 D(21,1,2,19) -174.5901 estimate D2E/DX2 ! ! D6 D(21,1,2,20) -57.2612 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -178.1189 estimate D2E/DX2 ! ! D8 D(22,1,2,19) -57.2222 estimate D2E/DX2 ! ! D9 D(22,1,2,20) 60.1068 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 56.3464 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.0123 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.4321 estimate D2E/DX2 ! ! D13 D(21,1,6,5) -64.5185 estimate D2E/DX2 ! ! D14 D(21,1,6,7) 57.1474 estimate D2E/DX2 ! ! D15 D(21,1,6,8) 174.703 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 178.1275 estimate D2E/DX2 ! ! D17 D(22,1,6,7) -60.2066 estimate D2E/DX2 ! ! D18 D(22,1,6,8) 57.349 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.3773 estimate D2E/DX2 ! ! D20 D(1,2,3,17) -64.4823 estimate D2E/DX2 ! ! D21 D(1,2,3,18) 178.1378 estimate D2E/DX2 ! ! D22 D(19,2,3,4) -64.5118 estimate D2E/DX2 ! ! D23 D(19,2,3,17) 174.6287 estimate D2E/DX2 ! ! D24 D(19,2,3,18) 57.2487 estimate D2E/DX2 ! ! D25 D(20,2,3,4) 178.149 estimate D2E/DX2 ! ! D26 D(20,2,3,17) 57.2894 estimate D2E/DX2 ! ! D27 D(20,2,3,18) -60.0905 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -56.4173 estimate D2E/DX2 ! ! D29 D(2,3,4,15) 64.4528 estimate D2E/DX2 ! ! D30 D(2,3,4,16) -178.0143 estimate D2E/DX2 ! ! D31 D(17,3,4,5) 64.4417 estimate D2E/DX2 ! ! D32 D(17,3,4,15) -174.6882 estimate D2E/DX2 ! ! D33 D(17,3,4,16) -57.1553 estimate D2E/DX2 ! ! D34 D(18,3,4,5) -178.1754 estimate D2E/DX2 ! ! D35 D(18,3,4,15) -57.3053 estimate D2E/DX2 ! ! D36 D(18,3,4,16) 60.2276 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 56.6785 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -65.0874 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 177.5942 estimate D2E/DX2 ! ! D40 D(15,4,5,6) -64.0327 estimate D2E/DX2 ! ! D41 D(15,4,5,9) 174.2015 estimate D2E/DX2 ! ! D42 D(15,4,5,11) 56.883 estimate D2E/DX2 ! ! D43 D(16,4,5,6) 178.3437 estimate D2E/DX2 ! ! D44 D(16,4,5,9) 56.5779 estimate D2E/DX2 ! ! D45 D(16,4,5,11) -60.7406 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -56.6332 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -178.2946 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 64.1138 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 65.0138 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -56.6476 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -174.2392 estimate D2E/DX2 ! ! D52 D(11,5,6,1) -177.6584 estimate D2E/DX2 ! ! D53 D(11,5,6,7) 60.6802 estimate D2E/DX2 ! ! D54 D(11,5,6,8) -56.9114 estimate D2E/DX2 ! ! D55 D(4,5,9,10) -154.2511 estimate D2E/DX2 ! ! D56 D(6,5,9,10) 83.3471 estimate D2E/DX2 ! ! D57 D(11,5,9,10) -35.3967 estimate D2E/DX2 ! ! D58 D(4,5,11,12) 64.6378 estimate D2E/DX2 ! ! D59 D(4,5,11,13) -175.3622 estimate D2E/DX2 ! ! D60 D(4,5,11,14) -55.3622 estimate D2E/DX2 ! ! D61 D(6,5,11,12) -173.4556 estimate D2E/DX2 ! ! D62 D(6,5,11,13) -53.4556 estimate D2E/DX2 ! ! D63 D(6,5,11,14) 66.5444 estimate D2E/DX2 ! ! D64 D(9,5,11,12) -54.3385 estimate D2E/DX2 ! ! D65 D(9,5,11,13) 65.6615 estimate D2E/DX2 ! ! D66 D(9,5,11,14) -174.3385 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 132 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535718 3 6 0 1.434096 0.000000 2.085130 4 6 0 2.229183 1.194747 1.538955 5 6 0 2.228780 1.189040 0.002673 6 6 0 0.794971 1.194046 -0.547933 7 1 0 0.815080 1.158570 -1.663606 8 1 0 0.287176 2.143856 -0.256378 9 8 0 2.778266 0.290240 -0.371983 10 1 0 3.034394 0.739659 -1.285723 11 6 0 2.916793 2.323639 -0.473806 12 1 0 3.816335 2.242058 -0.205627 13 1 0 2.845111 2.362115 -1.560766 14 1 0 2.472307 3.223347 -0.048297 15 1 0 1.773757 2.143255 1.910495 16 1 0 3.278532 1.160651 1.918500 17 1 0 1.943524 -0.949676 1.794834 18 1 0 1.414173 0.034115 3.201114 19 1 0 -0.540430 0.903109 1.907231 20 1 0 -0.552869 -0.892581 1.915905 21 1 0 0.452837 -0.949951 -0.371784 22 1 0 -1.049168 0.034458 -0.380738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535718 0.000000 3 C 2.530691 1.535736 0.000000 4 C 2.960584 2.529167 1.535542 0.000000 5 C 2.526120 2.954912 2.526255 1.536293 0.000000 6 C 1.535563 2.529689 2.960954 2.532206 1.535903 7 H 2.185000 3.498902 3.972214 3.501056 2.185397 8 H 2.178146 2.808949 3.375530 2.809879 2.179129 9 O 2.818044 3.382650 2.815748 2.184332 1.118098 10 H 3.377532 4.208939 3.804037 2.972251 1.584588 11 C 3.759185 4.236174 3.761096 2.407990 1.409862 12 H 4.430973 4.756419 3.993677 2.580597 1.916395 13 H 4.013756 4.823117 4.567615 3.369034 2.049466 14 H 4.062586 4.360204 4.002420 2.587219 2.049466 15 H 3.374870 2.807172 2.177019 1.115851 2.181137 16 H 3.971968 3.498915 2.185594 1.116401 2.184761 17 H 2.810800 2.178603 1.116097 2.178445 2.804874 18 H 3.499740 2.185084 1.116683 2.184966 3.496779 19 H 2.178348 1.116105 2.178533 2.809170 3.373073 20 H 2.184733 1.116650 2.184804 3.498406 3.966255 21 H 1.116106 2.178540 2.810997 3.377286 2.805259 22 H 1.116648 2.185119 3.499756 3.972289 3.496428 6 7 8 9 10 6 C 0.000000 7 H 1.116417 0.000000 8 H 1.115796 1.797154 0.000000 9 O 2.186614 2.505271 3.107215 0.000000 10 H 2.401211 2.289898 3.252464 1.050000 0.000000 11 C 2.404913 2.681456 2.644708 2.040655 1.783825 12 H 3.216231 3.508159 3.530890 2.216948 2.008792 13 H 2.567740 2.362228 2.879600 2.389632 1.656454 14 H 2.679768 3.101440 2.446098 2.966733 2.831231 15 H 2.811208 3.829211 2.627786 3.106833 3.711482 16 H 3.500355 4.347422 3.826878 2.500838 3.240969 17 H 3.376873 4.204627 4.064590 2.632352 3.678815 18 H 3.972934 5.028798 4.204209 3.833193 4.822303 19 H 2.809942 3.827995 2.627849 4.072366 4.795939 20 H 3.498741 4.346425 3.826806 4.210696 5.077705 21 H 2.178258 2.499177 3.100388 2.635469 3.217841 22 H 2.184822 2.526816 2.500168 3.835981 4.241672 11 12 13 14 15 11 C 0.000000 12 H 0.942206 0.000000 13 H 1.090000 1.671553 0.000000 14 H 1.090000 1.671553 1.779963 0.000000 15 H 2.650276 2.942764 3.639416 2.343382 0.000000 16 H 2.684497 2.443479 3.706300 2.961926 1.797199 17 H 4.099826 4.206713 4.800090 4.592479 3.099745 18 H 4.583102 4.717126 5.490234 4.674347 2.498694 19 H 4.431663 5.023779 5.061382 4.276001 2.625535 20 H 5.300316 5.780728 5.850347 5.472719 3.824856 21 H 4.098522 4.640006 4.255166 4.647508 4.064672 22 H 4.580159 5.345773 4.687842 4.762386 4.203056 16 17 18 19 20 16 H 0.000000 17 H 2.500204 0.000000 18 H 2.527849 1.796018 0.000000 19 H 3.827653 3.100882 2.499951 0.000000 20 H 4.346885 2.499979 2.525823 1.795754 0.000000 21 H 4.205306 2.629902 3.828597 3.100697 2.499652 22 H 5.028300 3.828556 4.347150 2.499635 2.525923 21 22 21 H 0.000000 22 H 1.795873 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262367 1.286090 0.157479 2 6 0 2.046215 0.030534 -0.251902 3 6 0 1.319722 -1.243532 0.203563 4 6 0 -0.110478 -1.286659 -0.353715 5 6 0 -0.891497 -0.030256 0.060598 6 6 0 -0.168301 1.244486 -0.398771 7 1 0 -0.734259 2.146018 -0.062143 8 1 0 -0.134516 1.272495 -1.513703 9 8 0 -1.022295 -0.015686 1.170924 10 1 0 -1.891642 0.571873 1.132079 11 6 0 -2.181081 -0.067148 -0.508015 12 1 0 -2.635290 -0.801607 -0.131164 13 1 0 -2.704651 0.861706 -0.281730 14 1 0 -2.098502 -0.183715 -1.588614 15 1 0 -0.071992 -1.354129 -1.466860 16 1 0 -0.636603 -2.199620 0.015127 17 1 0 1.285367 -1.273513 1.318728 18 1 0 1.886384 -2.145389 -0.131890 19 1 0 2.166911 0.013208 -1.361327 20 1 0 3.071604 0.061868 0.189123 21 1 0 1.226291 1.355289 1.270853 22 1 0 1.787576 2.199913 -0.211283 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4061890 1.9039070 1.5480777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 436.6750827416 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 7.47D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1367 645. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 7.03D-15 for 1202 1038. Error on total polarization charges = 0.01560 SCF Done: E(RB3LYP) = -350.350334605 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0002 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12245 -10.19229 -10.16263 -10.16239 -10.16053 Alpha occ. eigenvalues -- -10.15585 -10.14778 -10.12955 -1.17370 -0.81601 Alpha occ. eigenvalues -- -0.77211 -0.74108 -0.70014 -0.62595 -0.59388 Alpha occ. eigenvalues -- -0.55823 -0.51628 -0.49886 -0.47486 -0.45549 Alpha occ. eigenvalues -- -0.43570 -0.42887 -0.39820 -0.38480 -0.37613 Alpha occ. eigenvalues -- -0.36776 -0.34467 -0.32748 -0.31833 -0.31602 Alpha occ. eigenvalues -- -0.28247 -0.23892 Alpha virt. eigenvalues -- -0.00112 0.01622 0.02322 0.02483 0.03987 Alpha virt. eigenvalues -- 0.04287 0.04811 0.05363 0.05747 0.07188 Alpha virt. eigenvalues -- 0.08247 0.08305 0.09175 0.09422 0.09667 Alpha virt. eigenvalues -- 0.10048 0.12022 0.12526 0.13322 0.13648 Alpha virt. eigenvalues -- 0.14178 0.14677 0.14838 0.17015 0.17338 Alpha virt. eigenvalues -- 0.17406 0.18439 0.18559 0.18943 0.19488 Alpha virt. eigenvalues -- 0.20552 0.20710 0.21161 0.22605 0.23221 Alpha virt. eigenvalues -- 0.23975 0.24165 0.25932 0.26453 0.26973 Alpha virt. eigenvalues -- 0.27632 0.28534 0.28854 0.29689 0.30032 Alpha virt. eigenvalues -- 0.30848 0.31880 0.33176 0.33499 0.34448 Alpha virt. eigenvalues -- 0.35627 0.36883 0.38040 0.40837 0.41856 Alpha virt. eigenvalues -- 0.43148 0.43992 0.44277 0.47313 0.48153 Alpha virt. eigenvalues -- 0.48967 0.51042 0.52750 0.54132 0.54567 Alpha virt. eigenvalues -- 0.56230 0.56547 0.57653 0.59170 0.60296 Alpha virt. eigenvalues -- 0.61235 0.62375 0.62976 0.63267 0.63369 Alpha virt. eigenvalues -- 0.65208 0.65532 0.66412 0.67954 0.69338 Alpha virt. eigenvalues -- 0.71324 0.71669 0.72691 0.73118 0.73536 Alpha virt. eigenvalues -- 0.75535 0.76057 0.78912 0.80045 0.81999 Alpha virt. eigenvalues -- 0.83373 0.84563 0.87861 0.89808 0.90543 Alpha virt. eigenvalues -- 0.91935 0.94043 0.95147 0.96523 0.99988 Alpha virt. eigenvalues -- 1.01502 1.03395 1.05427 1.07171 1.09645 Alpha virt. eigenvalues -- 1.11736 1.12908 1.13774 1.16751 1.17872 Alpha virt. eigenvalues -- 1.18974 1.20432 1.24780 1.26132 1.26918 Alpha virt. eigenvalues -- 1.28186 1.28910 1.30116 1.32638 1.33300 Alpha virt. eigenvalues -- 1.34988 1.36145 1.36876 1.38105 1.39464 Alpha virt. eigenvalues -- 1.40015 1.42048 1.42105 1.45049 1.45520 Alpha virt. eigenvalues -- 1.48582 1.51551 1.55102 1.60023 1.62396 Alpha virt. eigenvalues -- 1.68470 1.71635 1.77326 1.79232 1.79592 Alpha virt. eigenvalues -- 1.81194 1.84935 1.87126 1.88976 1.90485 Alpha virt. eigenvalues -- 1.93142 1.93399 1.96895 2.01070 2.01802 Alpha virt. eigenvalues -- 2.05662 2.07870 2.08735 2.12034 2.15399 Alpha virt. eigenvalues -- 2.17624 2.19164 2.21492 2.21999 2.23830 Alpha virt. eigenvalues -- 2.27450 2.29362 2.30652 2.31890 2.32727 Alpha virt. eigenvalues -- 2.33305 2.37917 2.38328 2.40010 2.40972 Alpha virt. eigenvalues -- 2.43237 2.45286 2.48454 2.50674 2.53463 Alpha virt. eigenvalues -- 2.56615 2.57782 2.59292 2.62004 2.66802 Alpha virt. eigenvalues -- 2.71005 2.74728 2.75663 2.76506 2.77699 Alpha virt. eigenvalues -- 2.79122 2.80911 2.83194 2.84942 2.87170 Alpha virt. eigenvalues -- 2.89243 2.90333 2.93464 2.95481 2.98451 Alpha virt. eigenvalues -- 2.99706 3.02463 3.04643 3.07891 3.26075 Alpha virt. eigenvalues -- 3.28355 3.31270 3.33272 3.33487 3.37445 Alpha virt. eigenvalues -- 3.39146 3.41015 3.43586 3.46624 3.47778 Alpha virt. eigenvalues -- 3.50183 3.51961 3.53352 3.54522 3.56801 Alpha virt. eigenvalues -- 3.58823 3.59702 3.63910 3.64471 3.66037 Alpha virt. eigenvalues -- 3.66386 3.68201 3.68539 3.69847 3.72161 Alpha virt. eigenvalues -- 3.75053 3.76402 3.76734 3.78497 3.81118 Alpha virt. eigenvalues -- 3.85722 3.88502 3.94650 3.96566 4.01119 Alpha virt. eigenvalues -- 4.09233 4.10306 4.18006 4.21335 4.22387 Alpha virt. eigenvalues -- 4.24750 4.26609 4.27934 4.32653 4.38769 Alpha virt. eigenvalues -- 4.40762 4.45056 4.51255 4.54830 4.58405 Alpha virt. eigenvalues -- 4.63463 4.86182 5.35710 5.68889 6.28301 Alpha virt. eigenvalues -- 6.98492 7.12048 7.27488 7.32853 7.37858 Alpha virt. eigenvalues -- 23.86515 23.96254 23.97613 24.05317 24.05788 Alpha virt. eigenvalues -- 24.30065 24.37432 50.16675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.485594 0.125325 0.038959 0.141399 0.076737 -0.078535 2 C 0.125325 5.253490 0.073415 -0.073597 0.011130 -0.001560 3 C 0.038959 0.073415 5.564475 -0.002341 0.152432 0.025084 4 C 0.141399 -0.073597 -0.002341 5.734968 0.219977 -0.275030 5 C 0.076737 0.011130 0.152432 0.219977 6.424515 -0.172118 6 C -0.078535 -0.001560 0.025084 -0.275030 -0.172118 5.829689 7 H 0.030826 0.008119 -0.008150 0.014012 0.065771 0.321288 8 H -0.066588 -0.007226 0.012109 0.008984 -0.005402 0.405059 9 O -0.019230 -0.004249 -0.056528 -0.147626 -0.224222 -0.044928 10 H 0.004072 0.003853 0.002983 0.043215 0.126503 -0.051744 11 C -0.170728 0.015755 -0.183447 -0.086932 -0.893278 0.352947 12 H -0.004460 0.000401 0.003345 -0.023866 -0.123293 0.040577 13 H 0.007394 0.000319 -0.002615 0.037411 -0.003114 -0.043426 14 H -0.006900 0.004749 -0.008426 -0.039747 -0.021066 -0.015586 15 H 0.001751 0.007838 -0.077453 0.419341 -0.026130 -0.002649 16 H -0.009360 0.011911 -0.005274 0.371671 -0.020902 0.016706 17 H -0.021634 -0.044713 0.457404 -0.104618 0.019755 0.027472 18 H 0.018421 -0.041880 0.413896 -0.020119 -0.008535 -0.009455 19 H -0.081595 0.472442 -0.082422 0.005858 0.011620 0.004499 20 H -0.037354 0.392078 -0.031106 0.014406 -0.007478 0.018074 21 H 0.459713 -0.050916 -0.017753 0.021854 0.017458 -0.095622 22 H 0.401384 -0.031623 0.012031 -0.008290 -0.010529 -0.016763 7 8 9 10 11 12 1 C 0.030826 -0.066588 -0.019230 0.004072 -0.170728 -0.004460 2 C 0.008119 -0.007226 -0.004249 0.003853 0.015755 0.000401 3 C -0.008150 0.012109 -0.056528 0.002983 -0.183447 0.003345 4 C 0.014012 0.008984 -0.147626 0.043215 -0.086932 -0.023866 5 C 0.065771 -0.005402 -0.224222 0.126503 -0.893278 -0.123293 6 C 0.321288 0.405059 -0.044928 -0.051744 0.352947 0.040577 7 H 0.612050 -0.039882 -0.011265 0.007502 -0.087838 -0.000617 8 H -0.039882 0.599183 0.008577 0.000495 -0.008835 -0.000258 9 O -0.011265 0.008577 8.521236 0.212796 0.190379 0.009156 10 H 0.007502 0.000495 0.212796 0.522149 -0.174951 -0.007232 11 C -0.087838 -0.008835 0.190379 -0.174951 6.192240 0.500886 12 H -0.000617 -0.000258 0.009156 -0.007232 0.500886 0.521326 13 H 0.007387 0.000689 -0.035006 0.030143 0.365051 -0.028825 14 H 0.000474 -0.001835 0.012403 0.003524 0.454095 -0.028982 15 H 0.000023 -0.004694 0.010370 -0.001640 0.014889 0.000016 16 H -0.000346 -0.000083 0.002861 -0.000995 -0.024214 0.004961 17 H -0.000037 -0.000513 -0.001560 0.000024 0.002230 -0.000008 18 H 0.000134 0.000039 -0.001364 0.000161 -0.001944 -0.000019 19 H 0.000020 0.000587 -0.001553 0.000079 0.005615 -0.000003 20 H -0.000416 0.000021 0.000650 -0.000021 0.002769 -0.000007 21 H -0.007145 0.007675 -0.002413 0.000722 0.001989 -0.000014 22 H -0.005259 -0.008116 -0.002185 -0.000176 0.004589 0.000040 13 14 15 16 17 18 1 C 0.007394 -0.006900 0.001751 -0.009360 -0.021634 0.018421 2 C 0.000319 0.004749 0.007838 0.011911 -0.044713 -0.041880 3 C -0.002615 -0.008426 -0.077453 -0.005274 0.457404 0.413896 4 C 0.037411 -0.039747 0.419341 0.371671 -0.104618 -0.020119 5 C -0.003114 -0.021066 -0.026130 -0.020902 0.019755 -0.008535 6 C -0.043426 -0.015586 -0.002649 0.016706 0.027472 -0.009455 7 H 0.007387 0.000474 0.000023 -0.000346 -0.000037 0.000134 8 H 0.000689 -0.001835 -0.004694 -0.000083 -0.000513 0.000039 9 O -0.035006 0.012403 0.010370 0.002861 -0.001560 -0.001364 10 H 0.030143 0.003524 -0.001640 -0.000995 0.000024 0.000161 11 C 0.365051 0.454095 0.014889 -0.024214 0.002230 -0.001944 12 H -0.028825 -0.028982 0.000016 0.004961 -0.000008 -0.000019 13 H 0.573946 -0.023090 -0.000017 -0.000338 -0.000013 0.000037 14 H -0.023090 0.552109 -0.000066 0.000340 0.000033 -0.000005 15 H -0.000017 -0.000066 0.586986 -0.037666 0.007699 -0.007780 16 H -0.000338 0.000340 -0.037666 0.597202 -0.006140 -0.005418 17 H -0.000013 0.000033 0.007699 -0.006140 0.591106 -0.038078 18 H 0.000037 -0.000005 -0.007780 -0.005418 -0.038078 0.608519 19 H 0.000001 -0.000019 0.000363 -0.000034 0.007575 -0.006062 20 H -0.000007 0.000003 -0.000006 -0.000391 -0.006940 -0.005284 21 H 0.000017 0.000004 -0.000451 -0.000031 0.000723 -0.000032 22 H -0.000040 0.000002 0.000037 0.000133 0.000007 -0.000403 19 20 21 22 1 C -0.081595 -0.037354 0.459713 0.401384 2 C 0.472442 0.392078 -0.050916 -0.031623 3 C -0.082422 -0.031106 -0.017753 0.012031 4 C 0.005858 0.014406 0.021854 -0.008290 5 C 0.011620 -0.007478 0.017458 -0.010529 6 C 0.004499 0.018074 -0.095622 -0.016763 7 H 0.000020 -0.000416 -0.007145 -0.005259 8 H 0.000587 0.000021 0.007675 -0.008116 9 O -0.001553 0.000650 -0.002413 -0.002185 10 H 0.000079 -0.000021 0.000722 -0.000176 11 C 0.005615 0.002769 0.001989 0.004589 12 H -0.000003 -0.000007 -0.000014 0.000040 13 H 0.000001 -0.000007 0.000017 -0.000040 14 H -0.000019 0.000003 0.000004 0.000002 15 H 0.000363 -0.000006 -0.000451 0.000037 16 H -0.000034 -0.000391 -0.000031 0.000133 17 H 0.007575 -0.006940 0.000723 0.000007 18 H -0.006062 -0.005284 -0.000032 -0.000403 19 H 0.600916 -0.039356 0.007666 -0.006522 20 H -0.039356 0.612821 -0.006897 -0.005250 21 H 0.007666 -0.006897 0.593020 -0.038378 22 H -0.006522 -0.005250 -0.038378 0.611854 Mulliken charges: 1 1 C -0.295191 2 C -0.125063 3 C -0.280616 4 C -0.250932 5 C 0.390170 6 C -0.233979 7 H 0.093349 8 H 0.100017 9 O -0.416299 10 H 0.278537 11 C -0.471267 12 H 0.136873 13 H 0.114096 14 H 0.117985 15 H 0.109238 16 H 0.105407 17 H 0.110224 18 H 0.105173 19 H 0.100323 20 H 0.099690 21 H 0.108810 22 H 0.103455 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082926 2 C 0.074950 3 C -0.065219 4 C -0.036287 5 C 0.390170 6 C -0.040614 9 O -0.137762 11 C -0.102312 Electronic spatial extent (au): = 933.7990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4869 Y= 0.6112 Z= -0.8799 Tot= 1.8327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2141 YY= -52.5808 ZZ= -54.3126 XY= -1.9075 XZ= -0.7884 YZ= 1.3416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8217 YY= -0.5449 ZZ= -2.2768 XY= -1.9075 XZ= -0.7884 YZ= 1.3416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.3896 YYY= -0.5221 ZZZ= 0.3085 XYY= -4.9744 XXY= 3.7273 XXZ= 6.6873 XZZ= -1.4271 YZZ= 0.9459 YYZ= 2.6434 XYZ= -2.3820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.2494 YYYY= -395.1040 ZZZZ= -191.8097 XXXY= -8.8654 XXXZ= -17.3469 YYYX= -1.4346 YYYZ= 1.1505 ZZZX= -3.9155 ZZZY= 3.6389 XXYY= -181.9624 XXZZ= -151.3752 YYZZ= -100.0899 XXYZ= 4.6439 YYXZ= -6.6727 ZZXY= -2.7603 N-N= 4.366750827416D+02 E-N=-1.689221155145D+03 KE= 3.502896791558D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.009853903 -0.004166211 -0.007147089 2 6 -0.008446348 -0.005333949 0.005673697 3 6 0.002497206 -0.004957530 0.011118659 4 6 -0.011047043 0.011762403 0.029285578 5 6 -0.245549250 0.302881087 0.183060487 6 6 -0.041327631 0.017070727 0.005514870 7 1 0.003621450 0.001115191 0.011473587 8 1 0.001042958 -0.009987667 -0.005376972 9 8 0.254124362 -0.368300053 -0.224225434 10 1 0.009329874 -0.070971684 0.019219510 11 6 -0.112006991 0.113909081 -0.034045693 12 1 0.144120549 -0.005301234 0.039781265 13 1 -0.000207637 0.003417828 -0.008044050 14 1 0.005554787 0.011114223 -0.007974881 15 1 0.005145926 -0.011261271 -0.001947755 16 1 -0.010488094 0.001108280 -0.007593679 17 1 -0.005733421 0.009936084 0.004046197 18 1 0.001205859 -0.001686217 -0.013206274 19 1 0.005359992 -0.009459246 -0.003562959 20 1 0.005682464 0.011168474 -0.003835157 21 1 -0.005599910 0.010099955 0.004009820 22 1 0.012574799 -0.002158272 0.003776271 ------------------------------------------------------------------- Cartesian Forces: Max 0.368300053 RMS 0.086694359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.551286631 RMS 0.052601261 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00489 0.00498 0.00603 0.01879 0.01958 Eigenvalues --- 0.02003 0.03754 0.03971 0.04159 0.04614 Eigenvalues --- 0.04769 0.04845 0.05035 0.05421 0.05511 Eigenvalues --- 0.05808 0.06133 0.06873 0.07030 0.07478 Eigenvalues --- 0.07492 0.07953 0.07956 0.07995 0.08001 Eigenvalues --- 0.08010 0.08439 0.08445 0.11975 0.11982 Eigenvalues --- 0.14039 0.15534 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17242 0.20597 0.27191 0.27317 Eigenvalues --- 0.27722 0.28876 0.28893 0.28917 0.31903 Eigenvalues --- 0.31906 0.31906 0.31930 0.31932 0.31962 Eigenvalues --- 0.31962 0.31963 0.31988 0.31994 0.34813 Eigenvalues --- 0.34813 0.39877 0.44024 0.59484 1.59660 RFO step: Lambda=-2.60418124D-01 EMin= 4.89021623D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.05733003 RMS(Int)= 0.00277209 Iteration 2 RMS(Cart)= 0.00280774 RMS(Int)= 0.00005702 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00005694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90209 0.00043 0.00000 -0.00063 -0.00067 2.90141 R2 2.90179 -0.00068 0.00000 -0.00081 -0.00081 2.90099 R3 2.10913 -0.01220 0.00000 -0.01268 -0.01268 2.09645 R4 2.11016 -0.01317 0.00000 -0.01370 -0.01370 2.09646 R5 2.90212 0.00119 0.00000 0.00003 -0.00001 2.90211 R6 2.10913 -0.01143 0.00000 -0.01188 -0.01188 2.09725 R7 2.11016 -0.01305 0.00000 -0.01357 -0.01357 2.09659 R8 2.90175 -0.00049 0.00000 -0.00048 -0.00048 2.90128 R9 2.10912 -0.01213 0.00000 -0.01260 -0.01260 2.09651 R10 2.11022 -0.01327 0.00000 -0.01381 -0.01381 2.09642 R11 2.90317 0.01956 0.00000 0.02258 0.02263 2.92580 R12 2.10865 -0.01232 0.00000 -0.01280 -0.01280 2.09586 R13 2.10969 -0.01248 0.00000 -0.01297 -0.01297 2.09672 R14 2.90244 0.02956 0.00000 0.03372 0.03376 2.93620 R15 2.11290 0.55129 0.00000 0.17896 0.17896 2.29185 R16 2.66425 0.12085 0.00000 0.10398 0.10398 2.76823 R17 2.10972 -0.01143 0.00000 -0.01189 -0.01189 2.09783 R18 2.10855 -0.01038 0.00000 -0.01079 -0.01079 2.09776 R19 1.98421 -0.04483 0.00000 -0.04100 -0.04100 1.94322 R20 1.78051 0.14938 0.00000 0.10529 0.10529 1.88580 R21 2.05980 0.00815 0.00000 0.00808 0.00808 2.06788 R22 2.05980 0.00379 0.00000 0.00376 0.00376 2.06356 A1 1.93567 0.00128 0.00000 0.00101 0.00097 1.93664 A2 1.91039 -0.00097 0.00000 -0.00070 -0.00068 1.90972 A3 1.91874 0.00027 0.00000 0.00029 0.00029 1.91903 A4 1.91020 -0.00001 0.00000 -0.00011 -0.00011 1.91009 A5 1.91852 -0.00014 0.00000 0.00067 0.00069 1.91921 A6 1.86910 -0.00050 0.00000 -0.00124 -0.00125 1.86785 A7 1.93666 0.00477 0.00000 0.00512 0.00509 1.94174 A8 1.91014 -0.00175 0.00000 -0.00224 -0.00224 1.90789 A9 1.91821 -0.00079 0.00000 -0.00011 -0.00009 1.91812 A10 1.91037 -0.00127 0.00000 -0.00174 -0.00173 1.90863 A11 1.91829 -0.00145 0.00000 -0.00093 -0.00092 1.91737 A12 1.86892 0.00031 0.00000 -0.00033 -0.00034 1.86858 A13 1.93507 0.00205 0.00000 0.00193 0.00190 1.93697 A14 1.91047 -0.00053 0.00000 -0.00007 -0.00004 1.91042 A15 1.91864 -0.00042 0.00000 -0.00050 -0.00051 1.91813 A16 1.91048 -0.00060 0.00000 -0.00065 -0.00066 1.90983 A17 1.91871 -0.00023 0.00000 0.00032 0.00033 1.91904 A18 1.86928 -0.00037 0.00000 -0.00114 -0.00114 1.86814 A19 1.93121 0.00077 0.00000 0.00309 0.00316 1.93436 A20 1.90881 -0.00247 0.00000 -0.00391 -0.00394 1.90487 A21 1.91985 0.00283 0.00000 0.00359 0.00358 1.92343 A22 1.91348 0.00268 0.00000 0.00423 0.00424 1.91771 A23 1.91782 -0.00398 0.00000 -0.00746 -0.00749 1.91033 A24 1.87171 0.00016 0.00000 0.00038 0.00040 1.87210 A25 1.93769 -0.00932 0.00000 -0.01582 -0.01586 1.92184 A26 1.91552 -0.00489 0.00000 -0.00891 -0.00889 1.90663 A27 1.91223 -0.00552 0.00000 -0.01086 -0.01097 1.90127 A28 1.91907 0.00162 0.00000 0.00304 0.00276 1.92183 A29 1.90899 -0.00064 0.00000 -0.00242 -0.00278 1.90621 A30 1.86904 0.01977 0.00000 0.03678 0.03681 1.90586 A31 1.93140 -0.00043 0.00000 0.00172 0.00178 1.93318 A32 1.91900 0.00280 0.00000 0.00341 0.00339 1.92239 A33 1.91036 -0.00234 0.00000 -0.00399 -0.00402 1.90634 A34 1.91913 -0.00375 0.00000 -0.00759 -0.00761 1.91152 A35 1.91128 0.00426 0.00000 0.00710 0.00710 1.91838 A36 1.87169 -0.00052 0.00000 -0.00069 -0.00067 1.87102 A37 1.63826 0.11579 0.00000 0.16602 0.16602 1.80428 A38 1.87552 0.00752 0.00000 0.01099 0.01087 1.88639 A39 1.91063 -0.00130 0.00000 -0.00226 -0.00226 1.90837 A40 1.91063 0.01886 0.00000 0.02723 0.02711 1.93774 A41 1.92802 -0.00437 0.00000 -0.00669 -0.00668 1.92135 A42 1.92802 -0.00998 0.00000 -0.01348 -0.01372 1.91430 A43 1.91063 -0.01005 0.00000 -0.01482 -0.01482 1.89581 D1 -0.98341 0.00015 0.00000 0.00131 0.00132 -0.98209 D2 1.12664 0.00048 0.00000 0.00094 0.00094 1.12758 D3 -3.10877 -0.00064 0.00000 -0.00084 -0.00084 -3.10961 D4 1.12597 0.00033 0.00000 0.00135 0.00136 1.12733 D5 -3.04717 0.00065 0.00000 0.00099 0.00098 -3.04619 D6 -0.99940 -0.00047 0.00000 -0.00080 -0.00080 -1.00020 D7 -3.10876 -0.00069 0.00000 -0.00041 -0.00039 -3.10915 D8 -0.99872 -0.00037 0.00000 -0.00077 -0.00077 -0.99949 D9 1.04906 -0.00149 0.00000 -0.00256 -0.00255 1.04651 D10 0.98343 0.00150 0.00000 0.00405 0.00408 0.98751 D11 3.10690 -0.00163 0.00000 -0.00207 -0.00205 3.10485 D12 -1.12455 -0.00200 0.00000 -0.00328 -0.00327 -1.12782 D13 -1.12606 0.00190 0.00000 0.00436 0.00438 -1.12168 D14 0.99741 -0.00123 0.00000 -0.00176 -0.00175 0.99566 D15 3.04914 -0.00160 0.00000 -0.00297 -0.00297 3.04617 D16 3.10891 0.00259 0.00000 0.00554 0.00555 3.11446 D17 -1.05080 -0.00054 0.00000 -0.00058 -0.00058 -1.05138 D18 1.00093 -0.00091 0.00000 -0.00179 -0.00179 0.99914 D19 0.98397 -0.00080 0.00000 -0.00212 -0.00215 0.98182 D20 -1.12543 -0.00103 0.00000 -0.00250 -0.00251 -1.12794 D21 3.10909 -0.00002 0.00000 -0.00078 -0.00081 3.10828 D22 -1.12594 -0.00084 0.00000 -0.00146 -0.00147 -1.12741 D23 3.04785 -0.00106 0.00000 -0.00184 -0.00183 3.04601 D24 0.99918 -0.00005 0.00000 -0.00012 -0.00013 0.99905 D25 3.10929 0.00038 0.00000 0.00051 0.00050 3.10979 D26 0.99989 0.00016 0.00000 0.00013 0.00013 1.00002 D27 -1.04878 0.00116 0.00000 0.00185 0.00184 -1.04694 D28 -0.98467 -0.00174 0.00000 -0.00416 -0.00419 -0.98886 D29 1.12491 0.00048 0.00000 0.00052 0.00051 1.12543 D30 -3.10694 0.00086 0.00000 0.00077 0.00074 -3.10619 D31 1.12472 -0.00148 0.00000 -0.00344 -0.00346 1.12126 D32 -3.04888 0.00074 0.00000 0.00124 0.00124 -3.04764 D33 -0.99755 0.00112 0.00000 0.00148 0.00147 -0.99607 D34 -3.10975 -0.00242 0.00000 -0.00503 -0.00504 -3.11479 D35 -1.00017 -0.00020 0.00000 -0.00034 -0.00034 -1.00050 D36 1.05117 0.00018 0.00000 -0.00010 -0.00010 1.05106 D37 0.98923 -0.00020 0.00000 0.00122 0.00122 0.99045 D38 -1.13599 0.00722 0.00000 0.01385 0.01382 -1.12216 D39 3.09960 -0.01066 0.00000 -0.01917 -0.01912 3.08048 D40 -1.11758 0.00064 0.00000 0.00136 0.00134 -1.11624 D41 3.04039 0.00806 0.00000 0.01399 0.01394 3.05433 D42 0.99280 -0.00981 0.00000 -0.01903 -0.01900 0.97380 D43 3.11268 0.00121 0.00000 0.00280 0.00279 3.11547 D44 0.98747 0.00862 0.00000 0.01542 0.01539 1.00286 D45 -1.06012 -0.00925 0.00000 -0.01760 -0.01755 -1.07768 D46 -0.98844 -0.00020 0.00000 -0.00178 -0.00178 -0.99022 D47 -3.11183 -0.00093 0.00000 -0.00213 -0.00213 -3.11395 D48 1.11900 -0.00062 0.00000 -0.00103 -0.00101 1.11799 D49 1.13471 -0.01146 0.00000 -0.02145 -0.02143 1.11328 D50 -0.98869 -0.01219 0.00000 -0.02180 -0.02178 -1.01046 D51 -3.04105 -0.01187 0.00000 -0.02070 -0.02066 -3.06171 D52 -3.10072 0.01310 0.00000 0.02353 0.02347 -3.07725 D53 1.05907 0.01237 0.00000 0.02317 0.02313 1.08220 D54 -0.99329 0.01268 0.00000 0.02427 0.02425 -0.96905 D55 -2.69219 -0.01119 0.00000 -0.02027 -0.02024 -2.71243 D56 1.45468 0.00261 0.00000 0.00337 0.00346 1.45814 D57 -0.61779 -0.00903 0.00000 -0.01683 -0.01695 -0.63474 D58 1.12814 0.00695 0.00000 0.01241 0.01243 1.14057 D59 -3.06065 0.00538 0.00000 0.00957 0.00952 -3.05113 D60 -0.96625 0.00382 0.00000 0.00670 0.00659 -0.95966 D61 -3.02737 -0.00850 0.00000 -0.01560 -0.01554 -3.04291 D62 -0.93298 -0.01006 0.00000 -0.01844 -0.01846 -0.95144 D63 1.16142 -0.01163 0.00000 -0.02131 -0.02138 1.14004 D64 -0.94839 0.00442 0.00000 0.00781 0.00794 -0.94044 D65 1.14601 0.00286 0.00000 0.00497 0.00502 1.15103 D66 -3.04278 0.00129 0.00000 0.00210 0.00210 -3.04068 Item Value Threshold Converged? Maximum Force 0.551287 0.000450 NO RMS Force 0.052601 0.000300 NO Maximum Displacement 0.467234 0.001800 NO RMS Displacement 0.057033 0.001200 NO Predicted change in Energy=-1.222926D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018057 0.001821 0.005633 2 6 0 -0.007275 -0.006502 1.540934 3 6 0 1.427862 -0.003548 2.087594 4 6 0 2.220079 1.194683 1.545612 5 6 0 2.226087 1.195866 -0.002642 6 6 0 0.769163 1.200308 -0.542598 7 1 0 0.784707 1.172210 -1.652259 8 1 0 0.258513 2.140011 -0.245122 9 8 0 2.815415 0.213499 -0.400794 10 1 0 3.137713 0.492409 -1.336606 11 6 0 2.918816 2.397312 -0.474378 12 1 0 3.875210 2.332442 -0.196979 13 1 0 2.846754 2.452577 -1.564878 14 1 0 2.472943 3.298955 -0.049319 15 1 0 1.763262 2.132752 1.921646 16 1 0 3.264393 1.164188 1.919176 17 1 0 1.936704 -0.945018 1.795114 18 1 0 1.409517 0.025072 3.196450 19 1 0 -0.545862 0.888180 1.916652 20 1 0 -0.552193 -0.896507 1.917596 21 1 0 0.432179 -0.939363 -0.371484 22 1 0 -1.063083 0.033349 -0.365436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535361 0.000000 3 C 2.534812 1.535729 0.000000 4 C 2.967105 2.530607 1.535289 0.000000 5 C 2.542045 2.969211 2.538669 1.548266 0.000000 6 C 1.535136 2.529891 2.966658 2.542796 1.553769 7 H 2.182394 3.494721 3.972726 3.505306 2.190746 8 H 2.170536 2.805023 3.376949 2.819240 2.195803 9 O 2.870288 3.433115 2.857356 2.259567 1.212797 10 H 3.464270 4.291864 3.859367 3.105225 1.762207 11 C 3.820211 4.289733 3.814548 2.452531 1.464883 12 H 4.542067 4.854347 4.082357 2.659055 2.012258 13 H 4.084098 4.882480 4.624539 3.413234 2.098841 14 H 4.132699 4.427915 4.070027 2.652490 2.118042 15 H 3.374178 2.802883 2.168827 1.109079 2.189714 16 H 3.973313 3.495338 2.182846 1.109536 2.184597 17 H 2.814221 2.173585 1.109428 2.172757 2.810525 18 H 3.495687 2.179228 1.109378 2.179511 3.503103 19 H 2.171683 1.109818 2.172553 2.807498 3.385566 20 H 2.178967 1.109468 2.178736 3.492411 3.972930 21 H 1.109395 2.172715 2.813218 3.380236 2.813067 22 H 1.109398 2.179579 3.496215 3.972399 3.507378 6 7 8 9 10 6 C 0.000000 7 H 1.110125 0.000000 8 H 1.110088 1.787051 0.000000 9 O 2.276192 2.570810 3.205219 0.000000 10 H 2.596460 2.469495 3.492237 1.028306 0.000000 11 C 2.461399 2.728131 2.682531 2.187498 2.102381 12 H 3.323960 3.607656 3.622132 2.377946 2.286564 13 H 2.632418 2.428788 2.922061 2.523796 1.994749 14 H 2.747820 3.153189 2.507028 3.124238 3.158437 15 H 2.816058 3.827924 2.638031 3.191283 3.898211 16 H 3.505397 4.347878 3.830369 2.547086 3.326777 17 H 3.380898 4.206439 4.061563 2.633687 3.649150 18 H 3.971362 5.021583 4.200262 3.866810 4.873773 19 H 2.806176 3.819452 2.624380 4.138107 4.930421 20 H 3.492158 4.337137 3.815106 4.236487 5.112174 21 H 2.172793 2.494675 3.086855 2.647595 3.209571 22 H 2.179519 2.523340 2.489803 3.882840 4.335965 11 12 13 14 15 11 C 0.000000 12 H 0.997922 0.000000 13 H 1.094275 1.715606 0.000000 14 H 1.091989 1.709474 1.775672 0.000000 15 H 2.673243 2.998128 3.664982 2.397578 0.000000 16 H 2.714612 2.493196 3.738048 3.009750 1.786482 17 H 4.157681 4.297439 4.864298 4.658411 3.085249 18 H 4.623904 4.787375 5.534318 4.731195 2.488489 19 H 4.471969 5.108738 5.106685 4.334751 2.623174 20 H 5.349643 5.873622 5.907354 5.533724 3.812841 21 H 4.162613 4.752854 4.331238 4.715066 4.058093 22 H 4.632031 5.449857 4.751647 4.823650 4.198389 16 17 18 19 20 16 H 0.000000 17 H 2.495375 0.000000 18 H 2.523802 1.784024 0.000000 19 H 3.820239 3.088449 2.491254 0.000000 20 H 4.337371 2.492380 2.516562 1.784698 0.000000 21 H 4.206362 2.637759 3.823019 3.087401 2.492130 22 H 5.022479 3.824121 4.335996 2.491221 2.517514 21 22 21 H 0.000000 22 H 1.783820 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283607 1.282005 0.145493 2 6 0 2.055829 0.017095 -0.255766 3 6 0 1.319045 -1.252038 0.196909 4 6 0 -0.109839 -1.287601 -0.363569 5 6 0 -0.896884 -0.021511 0.054409 6 6 0 -0.145039 1.254418 -0.415625 7 1 0 -0.702635 2.156068 -0.086243 8 1 0 -0.102787 1.281470 -1.524579 9 8 0 -1.024209 -0.010051 1.260450 10 1 0 -1.863060 0.566713 1.405657 11 6 0 -2.221759 -0.057846 -0.569505 12 1 0 -2.723383 -0.830854 -0.186519 13 1 0 -2.749441 0.876328 -0.354312 14 1 0 -2.141750 -0.171607 -1.652601 15 1 0 -0.065025 -1.355719 -1.469647 16 1 0 -0.641964 -2.190518 0.000648 17 1 0 1.281470 -1.282112 1.305293 18 1 0 1.877947 -2.151439 -0.133884 19 1 0 2.179723 -0.003024 -1.358463 20 1 0 3.073399 0.039862 0.185768 21 1 0 1.244435 1.354844 1.251800 22 1 0 1.816979 2.183261 -0.220590 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2761628 1.8370673 1.5258212 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 429.4887142576 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 9.41D-06 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000162 -0.000760 0.003152 Ang= -0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6083328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1381 676. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1413 694. Error on total polarization charges = 0.01546 SCF Done: E(RB3LYP) = -350.463449273 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0026 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.006647677 -0.002647975 -0.004609792 2 6 -0.005550063 -0.004375097 0.003827376 3 6 0.001537541 -0.003343224 0.007707069 4 6 -0.005881559 0.002692847 0.012942872 5 6 -0.124929009 0.159357955 0.085915838 6 6 -0.018725282 0.007929879 0.004920619 7 1 0.002480841 0.000886274 0.008340487 8 1 0.002802899 -0.007052050 -0.003556216 9 8 0.136947435 -0.180711320 -0.129576626 10 1 -0.007456427 -0.033797203 0.036369260 11 6 -0.061194876 0.048828548 -0.021133625 12 1 0.077443315 -0.000257149 0.019894749 13 1 0.001445772 0.002367470 -0.002784801 14 1 0.002584470 0.003834550 -0.004049527 15 1 0.003891381 -0.007476796 -0.003444270 16 1 -0.007437643 0.000797087 -0.005186888 17 1 -0.004146262 0.006980764 0.003023764 18 1 0.000923961 -0.001100425 -0.009047138 19 1 0.003560910 -0.006519068 -0.002338121 20 1 0.003703302 0.007885134 -0.002523784 21 1 -0.004034431 0.007128379 0.002841693 22 1 0.008681404 -0.001408581 0.002467063 ------------------------------------------------------------------- Cartesian Forces: Max 0.180711320 RMS 0.045018163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.267272356 RMS 0.025705681 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.13D-01 DEPred=-1.22D-01 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3420D-01 Trust test= 9.25D-01 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08248027 RMS(Int)= 0.01812953 Iteration 2 RMS(Cart)= 0.03400553 RMS(Int)= 0.00128568 Iteration 3 RMS(Cart)= 0.00123501 RMS(Int)= 0.00034186 Iteration 4 RMS(Cart)= 0.00000311 RMS(Int)= 0.00034186 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90141 -0.00079 -0.00135 0.00000 -0.00164 2.89977 R2 2.90099 -0.00023 -0.00162 0.00000 -0.00162 2.89936 R3 2.09645 -0.00865 -0.02536 0.00000 -0.02536 2.07109 R4 2.09646 -0.00904 -0.02740 0.00000 -0.02740 2.06906 R5 2.90211 -0.00045 -0.00003 0.00000 -0.00029 2.90182 R6 2.09725 -0.00778 -0.02376 0.00000 -0.02376 2.07349 R7 2.09659 -0.00900 -0.02715 0.00000 -0.02715 2.06944 R8 2.90128 -0.00031 -0.00096 0.00000 -0.00096 2.90032 R9 2.09651 -0.00862 -0.02521 0.00000 -0.02521 2.07131 R10 2.09642 -0.00909 -0.02761 0.00000 -0.02761 2.06881 R11 2.92580 0.00581 0.04525 0.00000 0.04554 2.97134 R12 2.09586 -0.00910 -0.02559 0.00000 -0.02559 2.07026 R13 2.09672 -0.00877 -0.02594 0.00000 -0.02594 2.07078 R14 2.93620 0.01008 0.06752 0.00000 0.06778 3.00398 R15 2.29185 0.26727 0.35791 0.00000 0.35791 2.64977 R16 2.76823 0.05711 0.20795 0.00000 0.20795 2.97618 R17 2.09783 -0.00832 -0.02378 0.00000 -0.02378 2.07405 R18 2.09776 -0.00821 -0.02157 0.00000 -0.02157 2.07619 R19 1.94322 -0.04460 -0.08199 0.00000 -0.08199 1.86122 R20 1.88580 0.07977 0.21058 0.00000 0.21058 2.09637 R21 2.06788 0.00280 0.01616 0.00000 0.01616 2.08404 R22 2.06356 0.00054 0.00752 0.00000 0.00752 2.07108 A1 1.93664 0.00014 0.00195 0.00000 0.00171 1.93835 A2 1.90972 -0.00016 -0.00136 0.00000 -0.00122 1.90850 A3 1.91903 0.00019 0.00057 0.00000 0.00056 1.91959 A4 1.91009 -0.00000 -0.00022 0.00000 -0.00019 1.90990 A5 1.91921 0.00029 0.00138 0.00000 0.00149 1.92070 A6 1.86785 -0.00048 -0.00250 0.00000 -0.00254 1.86531 A7 1.94174 0.00173 0.01018 0.00000 0.00998 1.95173 A8 1.90789 -0.00103 -0.00449 0.00000 -0.00448 1.90342 A9 1.91812 0.00028 -0.00018 0.00000 -0.00008 1.91804 A10 1.90863 -0.00067 -0.00346 0.00000 -0.00343 1.90521 A11 1.91737 -0.00025 -0.00184 0.00000 -0.00178 1.91559 A12 1.86858 -0.00015 -0.00067 0.00000 -0.00072 1.86786 A13 1.93697 -0.00018 0.00380 0.00000 0.00363 1.94060 A14 1.91042 0.00045 -0.00009 0.00000 0.00006 1.91048 A15 1.91813 -0.00013 -0.00101 0.00000 -0.00107 1.91706 A16 1.90983 -0.00018 -0.00132 0.00000 -0.00133 1.90849 A17 1.91904 0.00058 0.00067 0.00000 0.00078 1.91982 A18 1.86814 -0.00055 -0.00228 0.00000 -0.00231 1.86583 A19 1.93436 0.00316 0.00631 0.00000 0.00671 1.94107 A20 1.90487 -0.00155 -0.00788 0.00000 -0.00804 1.89682 A21 1.92343 0.00124 0.00716 0.00000 0.00708 1.93051 A22 1.91771 -0.00015 0.00847 0.00000 0.00848 1.92619 A23 1.91033 -0.00346 -0.01498 0.00000 -0.01519 1.89515 A24 1.87210 0.00068 0.00079 0.00000 0.00091 1.87301 A25 1.92184 -0.00637 -0.03171 0.00000 -0.03196 1.88988 A26 1.90663 -0.00259 -0.01778 0.00000 -0.01764 1.88899 A27 1.90127 0.00034 -0.02193 0.00000 -0.02259 1.87868 A28 1.92183 0.00244 0.00552 0.00000 0.00381 1.92564 A29 1.90621 0.00010 -0.00556 0.00000 -0.00773 1.89848 A30 1.90586 0.00617 0.07362 0.00000 0.07383 1.97968 A31 1.93318 0.00199 0.00355 0.00000 0.00390 1.93708 A32 1.92239 0.00118 0.00678 0.00000 0.00667 1.92905 A33 1.90634 -0.00126 -0.00803 0.00000 -0.00820 1.89814 A34 1.91152 -0.00314 -0.01523 0.00000 -0.01537 1.89615 A35 1.91838 0.00106 0.01420 0.00000 0.01421 1.93259 A36 1.87102 0.00011 -0.00134 0.00000 -0.00120 1.86981 A37 1.80428 0.04420 0.33204 0.00000 0.33204 2.13632 A38 1.88639 0.00576 0.02174 0.00000 0.02102 1.90741 A39 1.90837 0.00126 -0.00452 0.00000 -0.00448 1.90389 A40 1.93774 0.00707 0.05421 0.00000 0.05351 1.99125 A41 1.92135 -0.00395 -0.01335 0.00000 -0.01327 1.90808 A42 1.91430 -0.00524 -0.02744 0.00000 -0.02878 1.88552 A43 1.89581 -0.00490 -0.02965 0.00000 -0.02964 1.86616 D1 -0.98209 0.00071 0.00264 0.00000 0.00274 -0.97934 D2 1.12758 0.00030 0.00188 0.00000 0.00186 1.12944 D3 -3.10961 -0.00032 -0.00168 0.00000 -0.00167 -3.11128 D4 1.12733 0.00069 0.00272 0.00000 0.00280 1.13013 D5 -3.04619 0.00028 0.00196 0.00000 0.00192 -3.04427 D6 -1.00020 -0.00034 -0.00160 0.00000 -0.00161 -1.00181 D7 -3.10915 0.00013 -0.00078 0.00000 -0.00066 -3.10981 D8 -0.99949 -0.00028 -0.00154 0.00000 -0.00154 -1.00103 D9 1.04651 -0.00090 -0.00511 0.00000 -0.00508 1.04143 D10 0.98751 0.00104 0.00816 0.00000 0.00831 0.99582 D11 3.10485 -0.00081 -0.00410 0.00000 -0.00400 3.10085 D12 -1.12782 -0.00074 -0.00654 0.00000 -0.00648 -1.13430 D13 -1.12168 0.00115 0.00875 0.00000 0.00885 -1.11283 D14 0.99566 -0.00070 -0.00351 0.00000 -0.00346 0.99220 D15 3.04617 -0.00062 -0.00594 0.00000 -0.00594 3.04023 D16 3.11446 0.00156 0.01111 0.00000 0.01117 3.12564 D17 -1.05138 -0.00028 -0.00116 0.00000 -0.00114 -1.05252 D18 0.99914 -0.00021 -0.00359 0.00000 -0.00362 0.99552 D19 0.98182 -0.00127 -0.00429 0.00000 -0.00442 0.97740 D20 -1.12794 -0.00122 -0.00503 0.00000 -0.00513 -1.13307 D21 3.10828 -0.00075 -0.00161 0.00000 -0.00174 3.10654 D22 -1.12741 -0.00066 -0.00293 0.00000 -0.00294 -1.13035 D23 3.04601 -0.00061 -0.00366 0.00000 -0.00364 3.04237 D24 0.99905 -0.00013 -0.00025 0.00000 -0.00026 0.99880 D25 3.10979 0.00006 0.00100 0.00000 0.00096 3.11074 D26 1.00002 0.00011 0.00026 0.00000 0.00025 1.00027 D27 -1.04694 0.00059 0.00368 0.00000 0.00364 -1.04330 D28 -0.98886 -0.00131 -0.00838 0.00000 -0.00857 -0.99743 D29 1.12543 -0.00050 0.00103 0.00000 0.00096 1.12638 D30 -3.10619 0.00012 0.00149 0.00000 0.00136 -3.10483 D31 1.12126 -0.00098 -0.00693 0.00000 -0.00705 1.11421 D32 -3.04764 -0.00017 0.00248 0.00000 0.00248 -3.04516 D33 -0.99607 0.00045 0.00295 0.00000 0.00288 -0.99319 D34 -3.11479 -0.00142 -0.01008 0.00000 -0.01018 -3.12497 D35 -1.00050 -0.00061 -0.00067 0.00000 -0.00065 -1.00115 D36 1.05106 0.00001 -0.00021 0.00000 -0.00025 1.05081 D37 0.99045 -0.00067 0.00245 0.00000 0.00249 0.99294 D38 -1.12216 0.00197 0.02765 0.00000 0.02754 -1.09463 D39 3.08048 -0.00419 -0.03824 0.00000 -0.03792 3.04257 D40 -1.11624 -0.00067 0.00268 0.00000 0.00256 -1.11368 D41 3.05433 0.00196 0.02788 0.00000 0.02761 3.08194 D42 0.97380 -0.00419 -0.03800 0.00000 -0.03785 0.93595 D43 3.11547 0.00064 0.00558 0.00000 0.00554 3.12102 D44 1.00286 0.00327 0.03078 0.00000 0.03059 1.03345 D45 -1.07768 -0.00288 -0.03511 0.00000 -0.03486 -1.11254 D46 -0.99022 0.00097 -0.00356 0.00000 -0.00359 -0.99381 D47 -3.11395 0.00028 -0.00426 0.00000 -0.00424 -3.11820 D48 1.11799 0.00139 -0.00202 0.00000 -0.00188 1.11611 D49 1.11328 -0.00477 -0.04286 0.00000 -0.04270 1.07057 D50 -1.01046 -0.00546 -0.04356 0.00000 -0.04335 -1.05382 D51 -3.06171 -0.00435 -0.04132 0.00000 -0.04099 -3.10270 D52 -3.07725 0.00437 0.04695 0.00000 0.04656 -3.03069 D53 1.08220 0.00368 0.04625 0.00000 0.04591 1.12811 D54 -0.96905 0.00479 0.04849 0.00000 0.04828 -0.92077 D55 -2.71243 -0.00584 -0.04047 0.00000 -0.04029 -2.75271 D56 1.45814 0.00215 0.00692 0.00000 0.00741 1.46555 D57 -0.63474 -0.00330 -0.03390 0.00000 -0.03458 -0.66932 D58 1.14057 0.00299 0.02486 0.00000 0.02490 1.16547 D59 -3.05113 0.00236 0.01903 0.00000 0.01868 -3.03246 D60 -0.95966 0.00151 0.01319 0.00000 0.01250 -0.94716 D61 -3.04291 -0.00450 -0.03109 0.00000 -0.03076 -3.07368 D62 -0.95144 -0.00513 -0.03692 0.00000 -0.03699 -0.98842 D63 1.14004 -0.00598 -0.04276 0.00000 -0.04316 1.09688 D64 -0.94044 0.00230 0.01588 0.00000 0.01663 -0.92381 D65 1.15103 0.00166 0.01005 0.00000 0.01041 1.16144 D66 -3.04068 0.00081 0.00420 0.00000 0.00423 -3.03644 Item Value Threshold Converged? Maximum Force 0.267272 0.000450 NO RMS Force 0.025706 0.000300 NO Maximum Displacement 0.943054 0.001800 NO RMS Displacement 0.111587 0.001200 NO Predicted change in Energy=-1.248892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052232 0.006565 0.013506 2 6 0 -0.018237 -0.018377 1.547418 3 6 0 1.419480 -0.011418 2.086787 4 6 0 2.206721 1.192714 1.552112 5 6 0 2.224264 1.208385 -0.020077 6 6 0 0.720525 1.212971 -0.535528 7 1 0 0.725809 1.199575 -1.632975 8 1 0 0.205986 2.132889 -0.225557 9 8 0 2.887553 0.055080 -0.462898 10 1 0 3.300403 -0.006633 -1.354978 11 6 0 2.920575 2.545323 -0.476298 12 1 0 3.989929 2.520385 -0.182147 13 1 0 2.845714 2.634872 -1.572928 14 1 0 2.472738 3.450684 -0.050968 15 1 0 1.748846 2.110376 1.937398 16 1 0 3.241217 1.168131 1.912676 17 1 0 1.925546 -0.937133 1.789534 18 1 0 1.405613 0.006457 3.181321 19 1 0 -0.551384 0.860171 1.931927 20 1 0 -0.548178 -0.902333 1.917600 21 1 0 0.390980 -0.917606 -0.374599 22 1 0 -1.089019 0.033620 -0.337413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534491 0.000000 3 C 2.542588 1.535578 0.000000 4 C 2.979450 2.533220 1.534783 0.000000 5 C 2.574477 2.998466 2.564074 1.572365 0.000000 6 C 1.534277 2.529951 2.977281 2.562699 1.589635 7 H 2.177044 3.485960 3.972948 3.512539 2.201564 8 H 2.155244 2.796723 3.378987 2.836719 2.229434 9 O 2.978531 3.534173 2.942882 2.412054 1.402196 10 H 3.621199 4.408788 3.922199 3.329527 2.101500 11 C 3.939896 4.393701 3.919135 2.540391 1.574926 12 H 4.764098 5.049961 4.262077 2.819610 2.205716 13 H 4.221713 4.997850 4.736086 3.500573 2.198275 14 H 4.271016 4.560063 4.203034 2.781916 2.256235 15 H 3.372130 2.793968 2.152396 1.095536 2.207107 16 H 3.975284 3.487873 2.177241 1.095807 2.184342 17 H 2.820717 2.163567 1.096089 2.161406 2.822617 18 H 3.487171 2.167396 1.094767 2.168709 3.516215 19 H 2.158271 1.097242 2.160545 2.803924 3.411129 20 H 2.167403 1.095103 2.166572 3.480269 3.986999 21 H 1.095972 2.161070 2.817342 3.385644 2.829568 22 H 1.094899 2.168379 3.488745 3.971865 3.529677 6 7 8 9 10 6 C 0.000000 7 H 1.097542 0.000000 8 H 1.098673 1.766952 0.000000 9 O 2.458047 2.711473 3.400650 0.000000 10 H 2.968956 2.856703 3.927921 0.984917 0.000000 11 C 2.572720 2.822399 2.757167 2.490498 2.725588 12 H 3.538815 3.808401 3.803980 2.715103 2.869982 13 H 2.759425 2.560796 3.005921 2.808780 2.689200 14 H 2.883124 3.259140 2.627780 3.445560 3.786623 15 H 2.824561 3.824099 2.656934 3.358916 4.210558 16 H 3.514200 4.347403 3.836070 2.647132 3.472915 17 H 3.388352 4.209330 4.054936 2.642611 3.555843 18 H 3.967365 5.006307 4.191376 3.934315 4.916137 19 H 2.798313 3.801966 2.616898 4.267276 5.137252 20 H 3.478787 4.318293 3.791366 4.288083 5.130656 21 H 2.161910 2.485574 3.059731 2.680819 3.202461 22 H 2.169002 2.516255 2.469105 3.978609 4.506006 11 12 13 14 15 11 C 0.000000 12 H 1.109353 0.000000 13 H 1.102824 1.804607 0.000000 14 H 1.095966 1.784526 1.766641 0.000000 15 H 2.718098 3.111757 3.714917 2.504804 0.000000 16 H 2.776089 2.603353 3.802261 3.107492 1.765109 17 H 4.272187 4.483708 4.991200 4.789551 3.056206 18 H 4.703098 4.930664 5.620084 4.842432 2.468122 19 H 4.549043 5.277229 5.193635 4.448364 2.618035 20 H 5.445120 6.059568 6.017816 5.652429 3.788553 21 H 4.289647 4.980889 4.481273 4.849784 4.044479 22 H 4.733370 5.657192 4.875975 4.944137 4.188217 16 17 18 19 20 16 H 0.000000 17 H 2.485616 0.000000 18 H 2.515629 1.760046 0.000000 19 H 3.805133 3.063618 2.473793 0.000000 20 H 4.318143 2.477281 2.498037 1.762565 0.000000 21 H 4.207824 2.653064 3.811553 3.060818 2.477182 22 H 5.010086 3.814953 4.313399 2.474296 2.500720 21 22 21 H 0.000000 22 H 1.759719 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326079 1.271367 0.122341 2 6 0 2.070435 -0.010702 -0.273760 3 6 0 1.313866 -1.270723 0.171156 4 6 0 -0.115542 -1.285758 -0.387527 5 6 0 -0.910599 -0.001353 0.048962 6 6 0 -0.101288 1.276358 -0.440334 7 1 0 -0.639046 2.177043 -0.117564 8 1 0 -0.048462 1.306627 -1.537319 9 8 0 -1.016442 -0.005001 1.447153 10 1 0 -1.717424 0.495650 1.924682 11 6 0 -2.303975 -0.030322 -0.684560 12 1 0 -2.904231 -0.879176 -0.297512 13 1 0 -2.836521 0.914443 -0.484474 14 1 0 -2.234222 -0.132785 -1.773494 15 1 0 -0.064620 -1.349641 -1.480012 16 1 0 -0.658549 -2.169514 -0.034099 17 1 0 1.276239 -1.306613 1.266011 18 1 0 1.854009 -2.164170 -0.158257 19 1 0 2.194067 -0.030953 -1.363826 20 1 0 3.074769 -0.008509 0.162770 21 1 0 1.287446 1.345939 1.215091 22 1 0 1.874215 2.148465 -0.236896 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0162059 1.7106728 1.4864183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 417.2159895473 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.38D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999963 -0.003255 -0.004035 0.006881 Ang= -0.99 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6624588. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1479 393. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1369 137. Error on total polarization charges = 0.01522 SCF Done: E(RB3LYP) = -350.516759027 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000578157 0.000607888 0.000468534 2 6 0.000544352 -0.002149659 -0.000101994 3 6 -0.000518764 0.000238584 -0.000008468 4 6 0.001791599 -0.012718859 -0.011221037 5 6 -0.022444510 0.047619788 0.002354798 6 6 0.012763690 -0.006284504 0.003256787 7 1 0.000853442 0.000326296 0.001665498 8 1 0.005116903 -0.000549828 0.000126752 9 8 0.019198579 -0.025574944 -0.004299259 10 1 -0.015598283 0.018726618 0.015383928 11 6 0.005988530 -0.017253443 -0.005280209 12 1 -0.008959116 0.000803408 -0.003969112 13 1 0.003472009 -0.000269555 0.004783353 14 1 -0.002006677 -0.006457503 0.001853438 15 1 0.000938477 0.000487528 -0.005296423 16 1 -0.000742676 0.000157390 -0.000694117 17 1 -0.000653421 0.000838214 0.000694658 18 1 0.000460952 0.000070695 -0.000231355 19 1 -0.000244228 -0.000407974 0.000365495 20 1 -0.000372873 0.000845767 0.000194612 21 1 -0.000595755 0.000853081 0.000175185 22 1 0.000429614 0.000091012 -0.000221066 ------------------------------------------------------------------- Cartesian Forces: Max 0.047619788 RMS 0.009346786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035356176 RMS 0.004999198 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00496 0.00607 0.01861 0.01958 Eigenvalues --- 0.02031 0.03740 0.03960 0.04117 0.04748 Eigenvalues --- 0.04766 0.05004 0.05086 0.05424 0.05489 Eigenvalues --- 0.05802 0.06140 0.06402 0.06712 0.06825 Eigenvalues --- 0.07944 0.08009 0.08034 0.08037 0.08054 Eigenvalues --- 0.08149 0.08351 0.08757 0.12037 0.12048 Eigenvalues --- 0.13805 0.15485 0.15987 0.16000 0.16000 Eigenvalues --- 0.17146 0.18464 0.20500 0.27332 0.27399 Eigenvalues --- 0.27728 0.28881 0.28916 0.29158 0.31904 Eigenvalues --- 0.31906 0.31918 0.31930 0.31944 0.31961 Eigenvalues --- 0.31962 0.31981 0.31991 0.32096 0.34812 Eigenvalues --- 0.34843 0.39489 0.43479 0.54674 0.88962 RFO step: Lambda=-1.28377854D-02 EMin= 4.92723701D-03 Quartic linear search produced a step of -0.17110. Iteration 1 RMS(Cart)= 0.04339473 RMS(Int)= 0.00356002 Iteration 2 RMS(Cart)= 0.00344790 RMS(Int)= 0.00022000 Iteration 3 RMS(Cart)= 0.00001706 RMS(Int)= 0.00021943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89977 -0.00153 0.00028 -0.00238 -0.00217 2.89759 R2 2.89936 0.00012 0.00028 -0.00058 -0.00034 2.89903 R3 2.07109 -0.00102 0.00434 -0.00739 -0.00305 2.06804 R4 2.06906 -0.00033 0.00469 -0.00591 -0.00122 2.06784 R5 2.90182 -0.00196 0.00005 -0.00407 -0.00413 2.89769 R6 2.07349 -0.00008 0.00407 -0.00456 -0.00049 2.07299 R7 2.06944 -0.00044 0.00464 -0.00614 -0.00150 2.06795 R8 2.90032 -0.00026 0.00016 -0.00010 0.00009 2.90041 R9 2.07131 -0.00120 0.00431 -0.00782 -0.00350 2.06780 R10 2.06881 -0.00024 0.00472 -0.00569 -0.00096 2.06785 R11 2.97134 -0.01469 -0.00779 -0.03917 -0.04689 2.92445 R12 2.07026 -0.00185 0.00438 -0.00967 -0.00529 2.06497 R13 2.07078 -0.00093 0.00444 -0.00724 -0.00280 2.06797 R14 3.00398 -0.01807 -0.01160 -0.04508 -0.05657 2.94740 R15 2.64977 0.00384 -0.06124 0.06012 -0.00112 2.64864 R16 2.97618 -0.01958 -0.03558 -0.00639 -0.04197 2.93421 R17 2.07405 -0.00166 0.00407 -0.00881 -0.00474 2.06931 R18 2.07619 -0.00282 0.00369 -0.01160 -0.00791 2.06828 R19 1.86122 -0.02165 0.01403 -0.06478 -0.05075 1.81048 R20 2.09637 -0.00971 -0.03603 0.02056 -0.01547 2.08090 R21 2.08404 -0.00501 -0.00276 -0.00986 -0.01262 2.07141 R22 2.07108 -0.00380 -0.00129 -0.00832 -0.00960 2.06147 A1 1.93835 -0.00097 -0.00029 0.00401 0.00347 1.94182 A2 1.90850 0.00062 0.00021 -0.00129 -0.00094 1.90756 A3 1.91959 0.00027 -0.00010 0.00241 0.00232 1.92190 A4 1.90990 0.00001 0.00003 -0.00184 -0.00178 1.90812 A5 1.92070 0.00035 -0.00025 -0.00163 -0.00177 1.91893 A6 1.86531 -0.00024 0.00043 -0.00191 -0.00152 1.86379 A7 1.95173 -0.00295 -0.00171 -0.00754 -0.00932 1.94241 A8 1.90342 0.00033 0.00077 -0.00002 0.00071 1.90413 A9 1.91804 0.00165 0.00001 0.00639 0.00648 1.92451 A10 1.90521 0.00048 0.00059 -0.00102 -0.00047 1.90474 A11 1.91559 0.00140 0.00030 0.00623 0.00662 1.92221 A12 1.86786 -0.00083 0.00012 -0.00399 -0.00388 1.86398 A13 1.94060 -0.00263 -0.00062 -0.00051 -0.00125 1.93936 A14 1.91048 0.00132 -0.00001 -0.00093 -0.00088 1.90961 A15 1.91706 0.00048 0.00018 0.00355 0.00374 1.92080 A16 1.90849 0.00033 0.00023 0.00021 0.00044 1.90893 A17 1.91982 0.00115 -0.00013 -0.00032 -0.00039 1.91944 A18 1.86583 -0.00056 0.00040 -0.00207 -0.00170 1.86414 A19 1.94107 0.00493 -0.00115 0.02308 0.02192 1.96300 A20 1.89682 0.00086 0.00138 0.01070 0.01237 1.90919 A21 1.93051 -0.00092 -0.00121 0.00532 0.00395 1.93446 A22 1.92619 -0.00473 -0.00145 -0.04128 -0.04276 1.88343 A23 1.89515 -0.00150 0.00260 -0.00233 -0.00003 1.89512 A24 1.87301 0.00119 -0.00015 0.00337 0.00293 1.87594 A25 1.88988 0.00067 0.00547 0.01090 0.01554 1.90542 A26 1.88899 -0.00303 0.00302 -0.02613 -0.02265 1.86633 A27 1.87868 0.00482 0.00387 0.03954 0.04261 1.92129 A28 1.92564 0.00129 -0.00065 0.00209 0.00183 1.92747 A29 1.89848 0.00063 0.00132 0.01751 0.01782 1.91630 A30 1.97968 -0.00413 -0.01263 -0.04114 -0.05328 1.92640 A31 1.93708 0.00389 -0.00067 0.01823 0.01763 1.95471 A32 1.92905 -0.00085 -0.00114 0.00584 0.00470 1.93375 A33 1.89814 0.00135 0.00140 0.01210 0.01363 1.91177 A34 1.89615 -0.00133 0.00263 -0.00601 -0.00367 1.89248 A35 1.93259 -0.00412 -0.00243 -0.03286 -0.03532 1.89727 A36 1.86981 0.00091 0.00021 0.00189 0.00180 1.87162 A37 2.13632 -0.03536 -0.05681 -0.14686 -0.20367 1.93265 A38 1.90741 0.00256 -0.00360 0.01546 0.01180 1.91921 A39 1.90389 0.00377 0.00077 0.02169 0.02251 1.92640 A40 1.99125 -0.00923 -0.00916 -0.04187 -0.05083 1.94042 A41 1.90808 -0.00271 0.00227 -0.01406 -0.01201 1.89607 A42 1.88552 0.00264 0.00492 0.00538 0.01038 1.89591 A43 1.86616 0.00300 0.00507 0.01326 0.01863 1.88480 D1 -0.97934 0.00098 -0.00047 0.00872 0.00834 -0.97101 D2 1.12944 -0.00009 -0.00032 0.00260 0.00230 1.13174 D3 -3.11128 0.00004 0.00029 0.00143 0.00174 -3.10954 D4 1.13013 0.00077 -0.00048 0.00813 0.00771 1.13784 D5 -3.04427 -0.00030 -0.00033 0.00201 0.00167 -3.04260 D6 -1.00181 -0.00017 0.00028 0.00084 0.00112 -1.00069 D7 -3.10981 0.00100 0.00011 0.00645 0.00665 -3.10316 D8 -1.00103 -0.00007 0.00026 0.00033 0.00061 -1.00042 D9 1.04143 0.00006 0.00087 -0.00084 0.00006 1.04149 D10 0.99582 -0.00043 -0.00142 -0.01634 -0.01763 0.97818 D11 3.10085 -0.00010 0.00069 -0.00795 -0.00717 3.09368 D12 -1.13430 0.00132 0.00111 0.00494 0.00610 -1.12821 D13 -1.11283 -0.00058 -0.00151 -0.01608 -0.01750 -1.13033 D14 0.99220 -0.00025 0.00059 -0.00769 -0.00704 0.98516 D15 3.04023 0.00117 0.00102 0.00520 0.00623 3.04646 D16 3.12564 -0.00050 -0.00191 -0.01172 -0.01358 3.11206 D17 -1.05252 -0.00016 0.00019 -0.00333 -0.00311 -1.05563 D18 0.99552 0.00125 0.00062 0.00956 0.01015 1.00567 D19 0.97740 -0.00144 0.00076 -0.01256 -0.01187 0.96553 D20 -1.13307 -0.00104 0.00088 -0.01187 -0.01103 -1.14410 D21 3.10654 -0.00142 0.00030 -0.01088 -0.01064 3.09591 D22 -1.13035 -0.00028 0.00050 -0.00700 -0.00651 -1.13686 D23 3.04237 0.00012 0.00062 -0.00631 -0.00568 3.03669 D24 0.99880 -0.00026 0.00004 -0.00532 -0.00528 0.99352 D25 3.11074 -0.00036 -0.00016 -0.00516 -0.00535 3.10539 D26 1.00027 0.00004 -0.00004 -0.00448 -0.00451 0.99576 D27 -1.04330 -0.00033 -0.00062 -0.00348 -0.00412 -1.04742 D28 -0.99743 0.00031 0.00147 0.01946 0.02086 -0.97657 D29 1.12638 -0.00189 -0.00016 -0.01022 -0.01038 1.11601 D30 -3.10483 -0.00046 -0.00023 0.00338 0.00310 -3.10173 D31 1.11421 0.00049 0.00121 0.01811 0.01926 1.13347 D32 -3.04516 -0.00170 -0.00042 -0.01157 -0.01198 -3.05714 D33 -0.99319 -0.00028 -0.00049 0.00203 0.00150 -0.99170 D34 -3.12497 0.00068 0.00174 0.01553 0.01724 -3.10773 D35 -1.00115 -0.00151 0.00011 -0.01415 -0.01401 -1.01516 D36 1.05081 -0.00009 0.00004 -0.00055 -0.00053 1.05028 D37 0.99294 -0.00164 -0.00043 -0.03403 -0.03475 0.95819 D38 -1.09463 -0.00184 -0.00471 -0.02788 -0.03268 -1.12730 D39 3.04257 0.00206 0.00649 0.01363 0.02031 3.06287 D40 -1.11368 -0.00280 -0.00044 -0.03507 -0.03557 -1.14925 D41 3.08194 -0.00300 -0.00472 -0.02893 -0.03350 3.04844 D42 0.93595 0.00090 0.00648 0.01259 0.01948 0.95543 D43 3.12102 -0.00065 -0.00095 -0.01421 -0.01545 3.10557 D44 1.03345 -0.00085 -0.00523 -0.00807 -0.01338 1.02007 D45 -1.11254 0.00305 0.00596 0.03345 0.03961 -1.07293 D46 -0.99381 0.00274 0.00061 0.03562 0.03630 -0.95751 D47 -3.11820 0.00221 0.00073 0.02077 0.02155 -3.09664 D48 1.11611 0.00428 0.00032 0.04101 0.04116 1.15727 D49 1.07057 0.00021 0.00731 0.01169 0.01916 1.08973 D50 -1.05382 -0.00031 0.00742 -0.00316 0.00441 -1.04940 D51 -3.10270 0.00175 0.00701 0.01708 0.02402 -3.07867 D52 -3.03069 -0.00369 -0.00797 -0.02673 -0.03455 -3.06524 D53 1.12811 -0.00422 -0.00786 -0.04158 -0.04930 1.07881 D54 -0.92077 -0.00215 -0.00826 -0.02133 -0.02969 -0.95046 D55 -2.75271 -0.00113 0.00689 -0.00836 -0.00205 -2.75476 D56 1.46555 -0.00087 -0.00127 -0.00712 -0.00834 1.45721 D57 -0.66932 0.00029 0.00592 -0.00217 0.00428 -0.66504 D58 1.16547 -0.00299 -0.00426 -0.03619 -0.04103 1.12445 D59 -3.03246 -0.00250 -0.00320 -0.03112 -0.03467 -3.06713 D60 -0.94716 -0.00201 -0.00214 -0.02608 -0.02877 -0.97593 D61 -3.07368 0.00077 0.00526 0.00753 0.01306 -3.06062 D62 -0.98842 0.00126 0.00633 0.01260 0.01941 -0.96901 D63 1.09688 0.00175 0.00738 0.01764 0.02531 1.12219 D64 -0.92381 0.00006 -0.00285 -0.00518 -0.00796 -0.93177 D65 1.16144 0.00055 -0.00178 -0.00011 -0.00160 1.15984 D66 -3.03644 0.00103 -0.00072 0.00493 0.00430 -3.03214 Item Value Threshold Converged? Maximum Force 0.035356 0.000450 NO RMS Force 0.004999 0.000300 NO Maximum Displacement 0.411251 0.001800 NO RMS Displacement 0.043923 0.001200 NO Predicted change in Energy=-6.460352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046927 0.003382 0.020654 2 6 0 -0.025351 -0.024225 1.553594 3 6 0 1.410994 -0.019044 2.090421 4 6 0 2.201808 1.176796 1.542429 5 6 0 2.209945 1.221752 -0.004446 6 6 0 0.739886 1.201891 -0.525205 7 1 0 0.760571 1.187349 -1.619946 8 1 0 0.247673 2.131397 -0.222465 9 8 0 2.899664 0.082873 -0.442317 10 1 0 3.237001 0.210992 -1.329827 11 6 0 2.924837 2.509231 -0.496639 12 1 0 3.985348 2.486759 -0.201047 13 1 0 2.867087 2.584055 -1.588702 14 1 0 2.463846 3.402499 -0.072860 15 1 0 1.752198 2.105078 1.903278 16 1 0 3.237154 1.153778 1.896083 17 1 0 1.910897 -0.948288 1.800678 18 1 0 1.402638 0.007965 3.184312 19 1 0 -0.555282 0.856882 1.935942 20 1 0 -0.562946 -0.902254 1.924504 21 1 0 0.391019 -0.922872 -0.363896 22 1 0 -1.079213 0.038699 -0.340634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533341 0.000000 3 C 2.531792 1.533394 0.000000 4 C 2.957957 2.530378 1.534833 0.000000 5 C 2.564863 2.996080 2.562491 1.547550 0.000000 6 C 1.534099 2.531868 2.963539 2.532382 1.559698 7 H 2.178393 3.486680 3.955408 3.475326 2.170646 8 H 2.162023 2.806356 3.365584 2.800849 2.173821 9 O 2.983799 3.542717 2.939606 2.371263 1.401602 10 H 3.556836 4.360319 3.883981 3.202228 1.957834 11 C 3.921511 4.396074 3.921323 2.540857 1.552717 12 H 4.740839 5.046733 4.261123 2.817220 2.188825 13 H 4.212051 5.004333 4.736272 3.496707 2.190336 14 H 4.226904 4.536947 4.182731 2.762531 2.196544 15 H 3.346378 2.795691 2.159476 1.092734 2.151559 16 H 3.952952 3.485531 2.179023 1.094323 2.161433 17 H 2.811981 2.159629 1.094234 2.160394 2.838481 18 H 3.479942 2.167817 1.094257 2.168091 3.506166 19 H 2.157595 1.096981 2.158090 2.803345 3.397752 20 H 2.170507 1.094312 2.168878 3.480272 3.990134 21 H 1.094359 2.158171 2.807298 3.364764 2.834979 22 H 1.094254 2.168567 3.480588 3.950480 3.511580 6 7 8 9 10 6 C 0.000000 7 H 1.095032 0.000000 8 H 1.094489 1.762737 0.000000 9 O 2.433868 2.679999 3.358250 0.000000 10 H 2.804439 2.677713 3.721597 0.958063 0.000000 11 C 2.546363 2.773668 2.717560 2.427097 2.464458 12 H 3.505565 3.755120 3.754591 2.648696 2.648261 13 H 2.750707 2.527682 2.988784 2.751576 2.415633 14 H 2.831842 3.193980 2.559199 3.368435 3.516171 15 H 2.781735 3.773414 2.604433 3.302697 4.030530 16 H 3.478692 4.300819 3.792226 2.594003 3.360855 17 H 3.377020 4.193430 4.042757 2.659319 3.592011 18 H 3.952875 4.988396 4.177205 3.924174 4.876839 19 H 2.802452 3.805919 2.632081 4.265192 5.046170 20 H 3.482222 4.322183 3.803895 4.308363 5.125387 21 H 2.159247 2.483397 3.060900 2.703881 3.212208 22 H 2.167073 2.518103 2.480722 3.980421 4.431466 11 12 13 14 15 11 C 0.000000 12 H 1.101165 0.000000 13 H 1.096145 1.784814 0.000000 14 H 1.090885 1.780444 1.769246 0.000000 15 H 2.701485 3.092058 3.696798 2.468778 0.000000 16 H 2.767655 2.595108 3.785019 3.087311 1.763552 17 H 4.273193 4.484395 4.987949 4.769197 3.059208 18 H 4.703491 4.927014 5.618053 4.822675 2.482161 19 H 4.556198 5.276414 5.207577 4.430642 2.623647 20 H 5.446540 6.057257 6.021802 5.628662 3.795311 21 H 4.268159 4.956945 4.464258 4.805221 4.020120 22 H 4.707471 5.626923 4.858992 4.892865 4.161965 16 17 18 19 20 16 H 0.000000 17 H 2.487316 0.000000 18 H 2.517513 1.757040 0.000000 19 H 3.804249 3.059245 2.472356 0.000000 20 H 4.320745 2.477368 2.505821 1.759190 0.000000 21 H 4.185746 2.645006 3.805209 3.058148 2.479365 22 H 4.987718 3.807902 4.311122 2.475222 2.506546 21 22 21 H 0.000000 22 H 1.756913 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317270 1.271641 0.146938 2 6 0 2.080480 0.007608 -0.266422 3 6 0 1.330307 -1.260086 0.159594 4 6 0 -0.101772 -1.267026 -0.392506 5 6 0 -0.901636 -0.008740 0.022037 6 6 0 -0.112256 1.265276 -0.409725 7 1 0 -0.665631 2.147068 -0.070146 8 1 0 -0.079471 1.304159 -1.503032 9 8 0 -1.036437 -0.051760 1.416478 10 1 0 -1.781832 0.478271 1.701677 11 6 0 -2.298175 -0.017214 -0.656593 12 1 0 -2.889131 -0.870986 -0.289976 13 1 0 -2.839587 0.907859 -0.427146 14 1 0 -2.208912 -0.095249 -1.741016 15 1 0 -0.069504 -1.300187 -1.484260 16 1 0 -0.645706 -2.153669 -0.052590 17 1 0 1.298437 -1.314021 1.252033 18 1 0 1.868291 -2.148281 -0.185488 19 1 0 2.203909 0.003184 -1.356428 20 1 0 3.085849 0.013517 0.165684 21 1 0 1.280408 1.330892 1.239070 22 1 0 1.849065 2.162774 -0.200146 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1063608 1.7234795 1.4888493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.9438273263 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.34D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999958 -0.008297 0.001995 -0.003222 Ang= -1.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6403563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1445 683. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1461 550. Error on total polarization charges = 0.01504 SCF Done: E(RB3LYP) = -350.525356577 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000232406 0.001063468 0.000194374 2 6 0.000380846 -0.000616052 -0.000214864 3 6 -0.000414397 0.001178461 -0.000507857 4 6 0.000328654 -0.002949468 -0.004711017 5 6 -0.013936994 0.029422412 0.006174433 6 6 0.006444268 -0.003188064 0.002157084 7 1 -0.000492452 0.000064756 -0.000021413 8 1 0.000236478 0.000582569 -0.000209882 9 8 0.010885287 -0.020174591 0.000139284 10 1 -0.000004908 0.002196924 -0.006336956 11 6 0.001275979 -0.009113649 0.002896613 12 1 -0.004938118 0.000589308 -0.001245638 13 1 0.000703946 -0.000293427 0.001064523 14 1 -0.000319540 -0.000058994 0.000040306 15 1 -0.000072275 0.000895360 0.000648015 16 1 -0.000204864 0.000100424 0.000139147 17 1 0.000088081 -0.000205507 0.000264153 18 1 0.000578353 0.000341585 -0.000134740 19 1 -0.000283323 -0.000135809 0.000297911 20 1 -0.000152405 0.000166996 -0.000086898 21 1 -0.000040576 -0.000034648 -0.000242058 22 1 0.000170364 0.000167946 -0.000304521 ------------------------------------------------------------------- Cartesian Forces: Max 0.029422412 RMS 0.005342399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021896549 RMS 0.002348125 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -8.60D-03 DEPred=-6.46D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 8.4853D-01 9.0395D-01 Trust test= 1.33D+00 RLast= 3.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00491 0.00589 0.01842 0.01956 Eigenvalues --- 0.02018 0.03661 0.03874 0.04090 0.04617 Eigenvalues --- 0.04752 0.04849 0.05022 0.05420 0.05464 Eigenvalues --- 0.05777 0.06224 0.06626 0.06717 0.07001 Eigenvalues --- 0.07907 0.08045 0.08068 0.08073 0.08191 Eigenvalues --- 0.08338 0.08429 0.08508 0.12031 0.12113 Eigenvalues --- 0.13971 0.15071 0.15763 0.16000 0.16062 Eigenvalues --- 0.16081 0.17391 0.20626 0.26436 0.27401 Eigenvalues --- 0.27712 0.28412 0.28884 0.28943 0.31904 Eigenvalues --- 0.31906 0.31919 0.31931 0.31942 0.31962 Eigenvalues --- 0.31963 0.31988 0.31993 0.32153 0.34777 Eigenvalues --- 0.34830 0.40592 0.44451 0.53971 0.85843 RFO step: Lambda=-1.36675005D-03 EMin= 4.81798033D-03 Quartic linear search produced a step of 0.12953. Iteration 1 RMS(Cart)= 0.01091302 RMS(Int)= 0.00020472 Iteration 2 RMS(Cart)= 0.00018840 RMS(Int)= 0.00004467 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89759 -0.00036 -0.00028 -0.00043 -0.00074 2.89686 R2 2.89903 -0.00095 -0.00004 -0.00345 -0.00349 2.89553 R3 2.06804 0.00010 -0.00039 -0.00011 -0.00051 2.06753 R4 2.06784 -0.00005 -0.00016 -0.00081 -0.00097 2.06687 R5 2.89769 -0.00036 -0.00053 -0.00002 -0.00057 2.89713 R6 2.07299 0.00013 -0.00006 -0.00009 -0.00015 2.07284 R7 2.06795 -0.00009 -0.00019 -0.00091 -0.00111 2.06684 R8 2.90041 -0.00086 0.00001 -0.00387 -0.00386 2.89655 R9 2.06780 0.00015 -0.00045 0.00010 -0.00036 2.06744 R10 2.06785 -0.00013 -0.00012 -0.00111 -0.00124 2.06661 R11 2.92445 -0.00392 -0.00607 -0.01304 -0.01909 2.90535 R12 2.06497 0.00100 -0.00069 0.00329 0.00260 2.06757 R13 2.06797 -0.00015 -0.00036 -0.00104 -0.00140 2.06657 R14 2.94740 -0.00583 -0.00733 -0.01987 -0.02718 2.92022 R15 2.64864 0.02190 -0.00015 0.03049 0.03034 2.67899 R16 2.93421 -0.00974 -0.00544 -0.01720 -0.02264 2.91157 R17 2.06931 0.00001 -0.00061 -0.00030 -0.00091 2.06840 R18 2.06828 0.00033 -0.00102 0.00109 0.00007 2.06836 R19 1.81048 0.00616 -0.00657 0.01832 0.01175 1.82223 R20 2.08090 -0.00510 -0.00200 -0.00209 -0.00409 2.07681 R21 2.07141 -0.00112 -0.00163 -0.00264 -0.00427 2.06714 R22 2.06147 0.00010 -0.00124 0.00106 -0.00019 2.06129 A1 1.94182 -0.00048 0.00045 0.00194 0.00232 1.94414 A2 1.90756 0.00036 -0.00012 0.00045 0.00035 1.90791 A3 1.92190 0.00028 0.00030 0.00340 0.00373 1.92564 A4 1.90812 -0.00014 -0.00023 -0.00241 -0.00262 1.90549 A5 1.91893 0.00012 -0.00023 -0.00259 -0.00281 1.91612 A6 1.86379 -0.00012 -0.00020 -0.00094 -0.00116 1.86263 A7 1.94241 -0.00105 -0.00121 -0.00161 -0.00289 1.93952 A8 1.90413 0.00035 0.00009 0.00159 0.00169 1.90582 A9 1.92451 0.00029 0.00084 -0.00040 0.00048 1.92500 A10 1.90474 0.00007 -0.00006 0.00051 0.00047 1.90521 A11 1.92221 0.00067 0.00086 0.00216 0.00304 1.92525 A12 1.86398 -0.00031 -0.00050 -0.00227 -0.00278 1.86120 A13 1.93936 -0.00031 -0.00016 0.00276 0.00256 1.94191 A14 1.90961 0.00009 -0.00011 0.00041 0.00031 1.90992 A15 1.92080 0.00052 0.00048 0.00422 0.00471 1.92552 A16 1.90893 0.00017 0.00006 0.00033 0.00037 1.90930 A17 1.91944 -0.00032 -0.00005 -0.00618 -0.00621 1.91323 A18 1.86414 -0.00013 -0.00022 -0.00170 -0.00193 1.86220 A19 1.96300 0.00057 0.00284 0.00367 0.00648 1.96948 A20 1.90919 -0.00023 0.00160 -0.00232 -0.00069 1.90850 A21 1.93446 -0.00018 0.00051 -0.00236 -0.00186 1.93260 A22 1.88343 0.00002 -0.00554 0.00505 -0.00049 1.88294 A23 1.89512 -0.00014 -0.00000 0.00023 0.00019 1.89531 A24 1.87594 -0.00008 0.00038 -0.00442 -0.00409 1.87185 A25 1.90542 0.00052 0.00201 0.00551 0.00733 1.91275 A26 1.86633 -0.00011 -0.00293 0.00085 -0.00197 1.86436 A27 1.92129 0.00010 0.00552 0.00149 0.00683 1.92812 A28 1.92747 -0.00043 0.00024 -0.00580 -0.00552 1.92195 A29 1.91630 0.00033 0.00231 0.00397 0.00603 1.92234 A30 1.92640 -0.00042 -0.00690 -0.00601 -0.01283 1.91357 A31 1.95471 0.00127 0.00228 0.00887 0.01113 1.96584 A32 1.93375 -0.00052 0.00061 -0.00381 -0.00324 1.93051 A33 1.91177 -0.00009 0.00177 -0.00033 0.00149 1.91326 A34 1.89248 -0.00010 -0.00048 0.00405 0.00354 1.89601 A35 1.89727 -0.00066 -0.00458 -0.00435 -0.00894 1.88833 A36 1.87162 0.00003 0.00023 -0.00504 -0.00485 1.86676 A37 1.93265 -0.00385 -0.02638 -0.01096 -0.03734 1.89531 A38 1.91921 0.00053 0.00153 0.00283 0.00433 1.92354 A39 1.92640 0.00022 0.00292 0.00040 0.00332 1.92972 A40 1.94042 -0.00049 -0.00658 0.00027 -0.00629 1.93413 A41 1.89607 -0.00037 -0.00156 -0.00188 -0.00348 1.89260 A42 1.89591 -0.00011 0.00134 -0.00242 -0.00107 1.89483 A43 1.88480 0.00021 0.00241 0.00066 0.00312 1.88792 D1 -0.97101 0.00051 0.00108 0.01189 0.01298 -0.95803 D2 1.13174 0.00017 0.00030 0.01255 0.01284 1.14458 D3 -3.10954 0.00016 0.00023 0.01052 0.01075 -3.09879 D4 1.13784 0.00027 0.00100 0.01042 0.01142 1.14925 D5 -3.04260 -0.00007 0.00022 0.01108 0.01128 -3.03132 D6 -1.00069 -0.00008 0.00014 0.00905 0.00919 -0.99150 D7 -3.10316 0.00049 0.00086 0.01152 0.01239 -3.09078 D8 -1.00042 0.00015 0.00008 0.01218 0.01225 -0.98816 D9 1.04149 0.00015 0.00001 0.01015 0.01016 1.05165 D10 0.97818 -0.00009 -0.00228 -0.01187 -0.01415 0.96403 D11 3.09368 0.00030 -0.00093 -0.00325 -0.00418 3.08949 D12 -1.12821 -0.00003 0.00079 -0.01195 -0.01117 -1.13938 D13 -1.13033 -0.00014 -0.00227 -0.01208 -0.01434 -1.14467 D14 0.98516 0.00025 -0.00091 -0.00346 -0.00437 0.98079 D15 3.04646 -0.00008 0.00081 -0.01217 -0.01136 3.03510 D16 3.11206 0.00002 -0.00176 -0.00803 -0.00980 3.10226 D17 -1.05563 0.00040 -0.00040 0.00059 0.00017 -1.05546 D18 1.00567 0.00007 0.00131 -0.00812 -0.00682 0.99885 D19 0.96553 -0.00010 -0.00154 -0.00678 -0.00835 0.95718 D20 -1.14410 -0.00016 -0.00143 -0.00923 -0.01067 -1.15477 D21 3.09591 -0.00036 -0.00138 -0.00986 -0.01126 3.08465 D22 -1.13686 0.00008 -0.00084 -0.00808 -0.00894 -1.14580 D23 3.03669 0.00001 -0.00074 -0.01053 -0.01126 3.02544 D24 0.99352 -0.00019 -0.00068 -0.01116 -0.01184 0.98167 D25 3.10539 0.00003 -0.00069 -0.00688 -0.00760 3.09779 D26 0.99576 -0.00004 -0.00058 -0.00933 -0.00992 0.98584 D27 -1.04742 -0.00023 -0.00053 -0.00996 -0.01050 -1.05792 D28 -0.97657 0.00001 0.00270 0.00616 0.00885 -0.96772 D29 1.11601 0.00026 -0.00134 0.01330 0.01195 1.12796 D30 -3.10173 -0.00009 0.00040 0.00498 0.00538 -3.09635 D31 1.13347 0.00003 0.00249 0.00864 0.01113 1.14460 D32 -3.05714 0.00027 -0.00155 0.01579 0.01423 -3.04292 D33 -0.99170 -0.00007 0.00019 0.00747 0.00766 -0.98404 D34 -3.10773 -0.00021 0.00223 0.00320 0.00543 -3.10231 D35 -1.01516 0.00003 -0.00181 0.01034 0.00853 -1.00663 D36 1.05028 -0.00031 -0.00007 0.00202 0.00196 1.05225 D37 0.95819 -0.00042 -0.00450 -0.01021 -0.01477 0.94342 D38 -1.12730 -0.00014 -0.00423 -0.00681 -0.01106 -1.13836 D39 3.06287 0.00038 0.00263 -0.00092 0.00175 3.06462 D40 -1.14925 -0.00052 -0.00461 -0.01300 -0.01763 -1.16688 D41 3.04844 -0.00023 -0.00434 -0.00959 -0.01391 3.03453 D42 0.95543 0.00029 0.00252 -0.00370 -0.00111 0.95432 D43 3.10557 -0.00036 -0.00200 -0.01060 -0.01265 3.09292 D44 1.02007 -0.00008 -0.00173 -0.00719 -0.00894 1.01114 D45 -1.07293 0.00044 0.00513 -0.00130 0.00387 -1.06906 D46 -0.95751 0.00033 0.00470 0.01183 0.01658 -0.94093 D47 -3.09664 0.00023 0.00279 0.00803 0.01083 -3.08582 D48 1.15727 0.00060 0.00533 0.01415 0.01946 1.17673 D49 1.08973 0.00026 0.00248 0.01279 0.01532 1.10505 D50 -1.04940 0.00015 0.00057 0.00899 0.00957 -1.03984 D51 -3.07867 0.00052 0.00311 0.01511 0.01820 -3.06047 D52 -3.06524 -0.00033 -0.00448 0.00409 -0.00036 -3.06561 D53 1.07881 -0.00043 -0.00639 0.00029 -0.00612 1.07269 D54 -0.95046 -0.00006 -0.00385 0.00641 0.00252 -0.94794 D55 -2.75476 -0.00072 -0.00026 -0.01563 -0.01599 -2.77075 D56 1.45721 -0.00105 -0.00108 -0.01956 -0.02059 1.43662 D57 -0.66504 -0.00090 0.00055 -0.01670 -0.01611 -0.68115 D58 1.12445 -0.00071 -0.00531 -0.01619 -0.02158 1.10286 D59 -3.06713 -0.00069 -0.00449 -0.01647 -0.02101 -3.08814 D60 -0.97593 -0.00061 -0.00373 -0.01520 -0.01902 -0.99495 D61 -3.06062 0.00021 0.00169 -0.00592 -0.00419 -3.06480 D62 -0.96901 0.00023 0.00251 -0.00620 -0.00361 -0.97262 D63 1.12219 0.00032 0.00328 -0.00493 -0.00162 1.12057 D64 -0.93177 -0.00037 -0.00103 -0.01449 -0.01550 -0.94727 D65 1.15984 -0.00036 -0.00021 -0.01477 -0.01493 1.14491 D66 -3.03214 -0.00027 0.00056 -0.01351 -0.01293 -3.04508 Item Value Threshold Converged? Maximum Force 0.021897 0.000450 NO RMS Force 0.002348 0.000300 NO Maximum Displacement 0.061666 0.001800 NO RMS Displacement 0.010936 0.001200 NO Predicted change in Energy=-8.512930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046049 0.006031 0.022678 2 6 0 -0.026912 -0.025345 1.555188 3 6 0 1.409782 -0.016113 2.090165 4 6 0 2.201059 1.174683 1.537599 5 6 0 2.204677 1.227531 0.001066 6 6 0 0.750899 1.196017 -0.521932 7 1 0 0.773198 1.176436 -1.616080 8 1 0 0.262098 2.130580 -0.229265 9 8 0 2.909106 0.081826 -0.447151 10 1 0 3.219254 0.243624 -1.345743 11 6 0 2.918659 2.500442 -0.492687 12 1 0 3.974344 2.486240 -0.187513 13 1 0 2.874769 2.566968 -1.583663 14 1 0 2.449332 3.393651 -0.078291 15 1 0 1.758738 2.105604 1.904778 16 1 0 3.236626 1.147402 1.887992 17 1 0 1.909556 -0.947239 1.807035 18 1 0 1.407875 0.019673 3.183180 19 1 0 -0.560230 0.852291 1.940570 20 1 0 -0.563429 -0.904461 1.923347 21 1 0 0.385123 -0.922320 -0.363703 22 1 0 -1.075627 0.051175 -0.343660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532951 0.000000 3 C 2.528723 1.533094 0.000000 4 C 2.951310 2.530659 1.532790 0.000000 5 C 2.560917 2.994158 2.557898 1.537446 0.000000 6 C 1.532251 2.532023 2.954054 2.518946 1.545312 7 H 2.174061 3.484450 3.945081 3.461861 2.160301 8 H 2.161513 2.813505 3.362324 2.791974 2.154568 9 O 2.993229 3.555425 2.948819 2.373794 1.417659 10 H 3.548413 4.361805 3.891930 3.196444 1.952263 11 C 3.908604 4.387457 3.909077 2.528764 1.540735 12 H 4.728549 5.035386 4.245770 2.800130 2.179823 13 H 4.203558 4.999221 4.723928 3.483477 2.180476 14 H 4.208692 4.526541 4.172452 2.756186 2.181337 15 H 3.347800 2.802089 2.158198 1.094112 2.143361 16 H 3.944373 3.483787 2.175315 1.093580 2.152169 17 H 2.813725 2.159450 1.094044 2.158732 2.842226 18 H 3.478916 2.170484 1.093603 2.161279 3.495664 19 H 2.158437 1.096901 2.158113 2.809100 3.398116 20 H 2.170074 1.093726 2.170381 3.480523 3.987852 21 H 1.094091 2.157888 2.809379 3.363034 2.840016 22 H 1.093742 2.170548 3.479266 3.941837 3.501863 6 7 8 9 10 6 C 0.000000 7 H 1.094550 0.000000 8 H 1.094527 1.759224 0.000000 9 O 2.429993 2.669582 3.354328 0.000000 10 H 2.771010 2.631808 3.681291 0.964281 0.000000 11 C 2.530131 2.760074 2.695089 2.419064 2.431314 12 H 3.488137 3.742155 3.729478 2.642603 2.634574 13 H 2.741824 2.520164 2.975042 2.732904 2.360763 14 H 2.812665 3.176517 2.530244 3.363872 3.481650 15 H 2.780649 3.772411 2.606663 3.309168 4.020692 16 H 3.462504 4.283438 3.781168 2.587589 3.357701 17 H 3.370478 4.185573 4.041486 2.671971 3.615726 18 H 3.942494 4.977330 4.172950 3.928977 4.882867 19 H 2.810894 3.812199 2.649232 4.281485 5.045278 20 H 3.481215 4.317898 3.811392 4.318625 5.129692 21 H 2.155500 2.474636 3.058334 2.717676 3.218094 22 H 2.163017 2.510661 2.475181 3.986194 4.414433 11 12 13 14 15 11 C 0.000000 12 H 1.099001 0.000000 13 H 1.093883 1.778993 0.000000 14 H 1.090786 1.777916 1.769335 0.000000 15 H 2.692425 3.071070 3.691558 2.463442 0.000000 16 H 2.756711 2.577680 3.768089 3.087351 1.761415 17 H 4.265386 4.475528 4.977762 4.763312 3.058129 18 H 4.684942 4.902273 5.600293 4.806824 2.471543 19 H 4.554098 5.268860 5.211482 4.426260 2.636226 20 H 5.436499 6.045160 6.014244 5.617566 3.801749 21 H 4.260369 4.952961 4.456654 4.792705 4.025065 22 H 4.687797 5.608576 4.844837 4.864967 4.160502 16 17 18 19 20 16 H 0.000000 17 H 2.480965 0.000000 18 H 2.508707 1.755101 0.000000 19 H 3.808670 3.058755 2.471997 0.000000 20 H 4.318774 2.476089 2.515402 1.756839 0.000000 21 H 4.181501 2.652663 3.809693 3.058204 2.476019 22 H 4.977701 3.812301 4.313627 2.474899 2.512947 21 22 21 H 0.000000 22 H 1.755530 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314792 1.271982 0.142924 2 6 0 2.083721 0.009059 -0.261688 3 6 0 1.330412 -1.256607 0.163743 4 6 0 -0.100254 -1.263320 -0.386342 5 6 0 -0.898012 -0.010265 0.010114 6 6 0 -0.115501 1.255499 -0.406425 7 1 0 -0.668969 2.136494 -0.066481 8 1 0 -0.089760 1.296969 -1.499863 9 8 0 -1.048734 -0.048720 1.419214 10 1 0 -1.798530 0.506238 1.663482 11 6 0 -2.285557 -0.020563 -0.659571 12 1 0 -2.872610 -0.878716 -0.303556 13 1 0 -2.833594 0.895889 -0.422187 14 1 0 -2.192043 -0.089707 -1.744139 15 1 0 -0.068295 -1.309523 -1.479011 16 1 0 -0.643920 -2.146790 -0.040184 17 1 0 1.299965 -1.312201 1.255949 18 1 0 1.860799 -2.148461 -0.181588 19 1 0 2.215762 0.000545 -1.350580 20 1 0 3.086310 0.019027 0.175293 21 1 0 1.279829 1.340298 1.234320 22 1 0 1.837327 2.164997 -0.211692 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1184981 1.7266001 1.4930172 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 420.4807712896 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001483 0.001418 -0.000525 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6307500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1237 869. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1441 1420. Error on total polarization charges = 0.01499 SCF Done: E(RB3LYP) = -350.526520667 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000047862 0.000301095 0.000219824 2 6 0.000271130 0.000026315 -0.000135341 3 6 -0.000365765 0.000287756 -0.000144506 4 6 0.000411431 -0.001121881 -0.000996045 5 6 -0.007423080 0.018017217 0.003468277 6 6 0.001747876 -0.001036211 0.000441052 7 1 -0.000374303 0.000075306 -0.000415885 8 1 -0.000662878 0.000516402 -0.000169828 9 8 0.009055090 -0.012023666 -0.004506289 10 1 -0.000941751 -0.001111653 -0.000851134 11 6 0.001932061 -0.004761302 0.003436127 12 1 -0.003760055 0.000417258 -0.000717730 13 1 0.000202083 0.000042797 -0.000339865 14 1 -0.000062427 0.000655169 -0.000428166 15 1 0.000015714 0.000287809 0.000477195 16 1 0.000242108 0.000073057 0.000392008 17 1 0.000115197 -0.000343485 0.000032562 18 1 0.000016057 0.000061311 0.000273412 19 1 -0.000175510 0.000100142 0.000135847 20 1 -0.000061241 -0.000231979 0.000037641 21 1 0.000028801 -0.000336652 -0.000116704 22 1 -0.000162675 0.000105196 -0.000092452 ------------------------------------------------------------------- Cartesian Forces: Max 0.018017217 RMS 0.003267331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016340102 RMS 0.001538189 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.16D-03 DEPred=-8.51D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.4270D+00 3.5717D-01 Trust test= 1.37D+00 RLast= 1.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00486 0.00577 0.01830 0.01865 Eigenvalues --- 0.02017 0.03603 0.03830 0.04066 0.04160 Eigenvalues --- 0.04743 0.04813 0.04989 0.05191 0.05441 Eigenvalues --- 0.05769 0.06268 0.06647 0.06690 0.07131 Eigenvalues --- 0.07958 0.08053 0.08083 0.08101 0.08293 Eigenvalues --- 0.08344 0.08494 0.08602 0.12041 0.12160 Eigenvalues --- 0.14086 0.15684 0.15823 0.16005 0.16085 Eigenvalues --- 0.17153 0.17772 0.20698 0.25216 0.27434 Eigenvalues --- 0.27704 0.28212 0.28899 0.28981 0.31904 Eigenvalues --- 0.31906 0.31920 0.31932 0.31945 0.31962 Eigenvalues --- 0.31963 0.31989 0.32006 0.32469 0.34792 Eigenvalues --- 0.34927 0.39619 0.46552 0.52299 0.65357 RFO step: Lambda=-5.75710516D-04 EMin= 4.75828871D-03 Quartic linear search produced a step of 0.73003. Iteration 1 RMS(Cart)= 0.01007549 RMS(Int)= 0.00015729 Iteration 2 RMS(Cart)= 0.00015979 RMS(Int)= 0.00004423 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89686 0.00004 -0.00054 0.00009 -0.00047 2.89639 R2 2.89553 0.00008 -0.00255 0.00151 -0.00103 2.89451 R3 2.06753 0.00034 -0.00037 0.00124 0.00087 2.06840 R4 2.06687 0.00019 -0.00071 0.00073 0.00002 2.06690 R5 2.89713 -0.00005 -0.00041 -0.00028 -0.00069 2.89644 R6 2.07284 0.00021 -0.00011 0.00070 0.00059 2.07343 R7 2.06684 0.00023 -0.00081 0.00097 0.00016 2.06701 R8 2.89655 0.00022 -0.00282 0.00260 -0.00023 2.89632 R9 2.06744 0.00034 -0.00026 0.00114 0.00087 2.06832 R10 2.06661 0.00027 -0.00090 0.00129 0.00039 2.06700 R11 2.90535 0.00006 -0.01394 0.00407 -0.00985 2.89550 R12 2.06757 0.00040 0.00190 0.00031 0.00221 2.06979 R13 2.06657 0.00035 -0.00103 0.00162 0.00060 2.06716 R14 2.92022 -0.00044 -0.01985 0.00332 -0.01653 2.90368 R15 2.67899 0.01634 0.02215 0.02359 0.04574 2.72473 R16 2.91157 -0.00442 -0.01653 -0.00591 -0.02244 2.88913 R17 2.06840 0.00041 -0.00067 0.00161 0.00095 2.06935 R18 2.06836 0.00069 0.00005 0.00256 0.00261 2.07097 R19 1.82223 0.00030 0.00858 -0.00823 0.00035 1.82258 R20 2.07681 -0.00381 -0.00299 -0.00318 -0.00617 2.07064 R21 2.06714 0.00033 -0.00312 0.00239 -0.00073 2.06641 R22 2.06129 0.00040 -0.00014 0.00141 0.00127 2.06256 A1 1.94414 0.00008 0.00169 0.00063 0.00224 1.94638 A2 1.90791 -0.00008 0.00026 -0.00028 -0.00001 1.90790 A3 1.92564 0.00005 0.00272 -0.00124 0.00152 1.92716 A4 1.90549 0.00004 -0.00191 0.00216 0.00027 1.90576 A5 1.91612 -0.00010 -0.00205 -0.00143 -0.00347 1.91265 A6 1.86263 0.00000 -0.00085 0.00019 -0.00068 1.86195 A7 1.93952 -0.00015 -0.00211 0.00063 -0.00154 1.93798 A8 1.90582 0.00008 0.00123 0.00071 0.00194 1.90776 A9 1.92500 0.00001 0.00035 -0.00108 -0.00069 1.92431 A10 1.90521 0.00006 0.00034 0.00108 0.00145 1.90666 A11 1.92525 0.00004 0.00222 -0.00196 0.00027 1.92552 A12 1.86120 -0.00003 -0.00203 0.00068 -0.00137 1.85984 A13 1.94191 0.00008 0.00187 0.00079 0.00259 1.94450 A14 1.90992 -0.00011 0.00022 -0.00061 -0.00037 1.90955 A15 1.92552 0.00006 0.00344 -0.00181 0.00165 1.92717 A16 1.90930 0.00006 0.00027 0.00086 0.00112 1.91043 A17 1.91323 -0.00008 -0.00453 0.00086 -0.00364 1.90959 A18 1.86220 -0.00001 -0.00141 -0.00010 -0.00153 1.86067 A19 1.96948 -0.00003 0.00473 0.00153 0.00617 1.97565 A20 1.90850 -0.00011 -0.00050 -0.00207 -0.00258 1.90593 A21 1.93260 -0.00009 -0.00136 -0.00087 -0.00224 1.93036 A22 1.88294 0.00014 -0.00036 0.00018 -0.00014 1.88280 A23 1.89531 0.00023 0.00014 0.00382 0.00397 1.89928 A24 1.87185 -0.00014 -0.00298 -0.00278 -0.00578 1.86606 A25 1.91275 0.00018 0.00535 0.00495 0.01007 1.92282 A26 1.86436 -0.00026 -0.00144 -0.00889 -0.01024 1.85412 A27 1.92812 -0.00008 0.00499 0.00292 0.00767 1.93579 A28 1.92195 -0.00029 -0.00403 -0.00551 -0.00947 1.91248 A29 1.92234 0.00028 0.00440 0.00624 0.01044 1.93278 A30 1.91357 0.00015 -0.00937 -0.00018 -0.00949 1.90408 A31 1.96584 0.00009 0.00813 -0.00000 0.00805 1.97389 A32 1.93051 -0.00014 -0.00237 -0.00144 -0.00388 1.92663 A33 1.91326 -0.00021 0.00108 -0.00320 -0.00208 1.91117 A34 1.89601 0.00020 0.00258 0.00332 0.00592 1.90193 A35 1.88833 0.00021 -0.00653 0.00477 -0.00174 1.88659 A36 1.86676 -0.00015 -0.00354 -0.00347 -0.00703 1.85973 A37 1.89531 0.00116 -0.02726 0.01237 -0.01489 1.88042 A38 1.92354 0.00010 0.00316 0.00046 0.00362 1.92716 A39 1.92972 0.00003 0.00243 0.00084 0.00326 1.93298 A40 1.93413 0.00070 -0.00459 0.00552 0.00093 1.93505 A41 1.89260 -0.00005 -0.00254 0.00005 -0.00250 1.89009 A42 1.89483 -0.00039 -0.00078 -0.00304 -0.00382 1.89101 A43 1.88792 -0.00041 0.00228 -0.00408 -0.00180 1.88611 D1 -0.95803 -0.00003 0.00947 -0.00481 0.00466 -0.95337 D2 1.14458 -0.00000 0.00938 -0.00261 0.00676 1.15134 D3 -3.09879 0.00001 0.00785 -0.00199 0.00586 -3.09293 D4 1.14925 0.00002 0.00833 -0.00189 0.00643 1.15569 D5 -3.03132 0.00005 0.00824 0.00031 0.00853 -3.02279 D6 -0.99150 0.00007 0.00671 0.00092 0.00762 -0.98388 D7 -3.09078 0.00001 0.00904 -0.00255 0.00649 -3.08428 D8 -0.98816 0.00004 0.00895 -0.00035 0.00859 -0.97957 D9 1.05165 0.00005 0.00742 0.00026 0.00768 1.05933 D10 0.96403 -0.00007 -0.01033 -0.00265 -0.01299 0.95104 D11 3.08949 0.00015 -0.00305 0.00059 -0.00249 3.08700 D12 -1.13938 -0.00024 -0.00816 -0.00648 -0.01464 -1.15402 D13 -1.14467 -0.00005 -0.01047 -0.00413 -0.01459 -1.15926 D14 0.98079 0.00016 -0.00319 -0.00089 -0.00409 0.97670 D15 3.03510 -0.00023 -0.00829 -0.00797 -0.01625 3.01886 D16 3.10226 -0.00002 -0.00715 -0.00479 -0.01196 3.09030 D17 -1.05546 0.00019 0.00013 -0.00155 -0.00146 -1.05692 D18 0.99885 -0.00020 -0.00498 -0.00863 -0.01361 0.98524 D19 0.95718 0.00005 -0.00610 0.00212 -0.00401 0.95316 D20 -1.15477 -0.00001 -0.00779 0.00095 -0.00685 -1.16163 D21 3.08465 0.00004 -0.00822 0.00250 -0.00574 3.07891 D22 -1.14580 -0.00000 -0.00653 0.00014 -0.00640 -1.15220 D23 3.02544 -0.00005 -0.00822 -0.00103 -0.00924 3.01619 D24 0.98167 -0.00001 -0.00865 0.00052 -0.00813 0.97354 D25 3.09779 -0.00002 -0.00555 -0.00018 -0.00576 3.09203 D26 0.98584 -0.00007 -0.00724 -0.00135 -0.00860 0.97724 D27 -1.05792 -0.00002 -0.00767 0.00019 -0.00749 -1.06541 D28 -0.96772 0.00014 0.00646 0.00729 0.01374 -0.95398 D29 1.12796 0.00023 0.00872 0.00709 0.01579 1.14375 D30 -3.09635 -0.00006 0.00393 0.00189 0.00583 -3.09052 D31 1.14460 0.00009 0.00812 0.00760 0.01571 1.16030 D32 -3.04292 0.00018 0.01038 0.00740 0.01776 -3.02516 D33 -0.98404 -0.00011 0.00559 0.00220 0.00779 -0.97625 D34 -3.10231 0.00007 0.00396 0.00846 0.01243 -3.08988 D35 -1.00663 0.00015 0.00623 0.00826 0.01448 -0.99216 D36 1.05225 -0.00013 0.00143 0.00306 0.00451 1.05676 D37 0.94342 -0.00031 -0.01078 -0.01180 -0.02265 0.92077 D38 -1.13836 0.00008 -0.00807 -0.00279 -0.01087 -1.14924 D39 3.06462 0.00011 0.00128 0.00112 0.00241 3.06703 D40 -1.16688 -0.00025 -0.01287 -0.01029 -0.02321 -1.19009 D41 3.03453 0.00014 -0.01016 -0.00128 -0.01143 3.02309 D42 0.95432 0.00016 -0.00081 0.00262 0.00185 0.95617 D43 3.09292 -0.00029 -0.00924 -0.00912 -0.01840 3.07452 D44 1.01114 0.00011 -0.00652 -0.00010 -0.00662 1.00452 D45 -1.06906 0.00013 0.00282 0.00380 0.00666 -1.06240 D46 -0.94093 0.00026 0.01210 0.00982 0.02201 -0.91892 D47 -3.08582 0.00023 0.00790 0.00928 0.01721 -3.06861 D48 1.17673 0.00019 0.01421 0.00908 0.02333 1.20006 D49 1.10505 -0.00012 0.01118 -0.00130 0.00991 1.11496 D50 -1.03984 -0.00014 0.00698 -0.00184 0.00512 -1.03472 D51 -3.06047 -0.00018 0.01329 -0.00204 0.01123 -3.04924 D52 -3.06561 0.00006 -0.00027 -0.00106 -0.00134 -3.06695 D53 1.07269 0.00004 -0.00447 -0.00160 -0.00614 1.06655 D54 -0.94794 -0.00001 0.00184 -0.00180 -0.00002 -0.94796 D55 -2.77075 -0.00086 -0.01168 -0.02036 -0.03205 -2.80281 D56 1.43662 -0.00076 -0.01503 -0.01806 -0.03305 1.40357 D57 -0.68115 -0.00102 -0.01176 -0.02216 -0.03393 -0.71508 D58 1.10286 -0.00044 -0.01576 -0.02079 -0.03658 1.06628 D59 -3.08814 -0.00042 -0.01534 -0.01990 -0.03526 -3.12341 D60 -0.99495 -0.00046 -0.01388 -0.02087 -0.03478 -1.02972 D61 -3.06480 -0.00008 -0.00306 -0.00858 -0.01161 -3.07641 D62 -0.97262 -0.00006 -0.00264 -0.00768 -0.01029 -0.98291 D63 1.12057 -0.00011 -0.00118 -0.00865 -0.00980 1.11077 D64 -0.94727 -0.00016 -0.01132 -0.01155 -0.02287 -0.97014 D65 1.14491 -0.00015 -0.01090 -0.01066 -0.02155 1.12336 D66 -3.04508 -0.00019 -0.00944 -0.01163 -0.02107 -3.06615 Item Value Threshold Converged? Maximum Force 0.016340 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.044513 0.001800 NO RMS Displacement 0.010076 0.001200 NO Predicted change in Energy=-5.464308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044357 0.007705 0.023724 2 6 0 -0.026730 -0.025197 1.555974 3 6 0 1.409898 -0.014854 2.090064 4 6 0 2.204325 1.172935 1.535884 5 6 0 2.198787 1.241222 0.005183 6 6 0 0.756277 1.193985 -0.522035 7 1 0 0.777920 1.168393 -1.616574 8 1 0 0.260475 2.130146 -0.241323 9 8 0 2.918840 0.078987 -0.452750 10 1 0 3.196908 0.244658 -1.361279 11 6 0 2.914389 2.499215 -0.487547 12 1 0 3.961247 2.495041 -0.163958 13 1 0 2.892844 2.554668 -1.579423 14 1 0 2.436565 3.397928 -0.093493 15 1 0 1.771245 2.104564 1.915564 16 1 0 3.240830 1.138713 1.883865 17 1 0 1.908248 -0.948646 1.811450 18 1 0 1.410375 0.025726 3.183119 19 1 0 -0.563027 0.849930 1.943810 20 1 0 -0.561789 -0.906199 1.921998 21 1 0 0.382387 -0.922960 -0.363305 22 1 0 -1.072808 0.058738 -0.345035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532704 0.000000 3 C 2.526882 1.532730 0.000000 4 C 2.949739 2.532495 1.532669 0.000000 5 C 2.560002 2.993610 2.558672 1.532233 0.000000 6 C 1.531708 2.533304 2.951538 2.516410 1.536563 7 H 2.171155 3.483845 3.941908 3.460151 2.157375 8 H 2.160539 2.821040 3.370099 2.802369 2.146626 9 O 3.002108 3.566821 2.958313 2.379479 1.441863 10 H 3.532731 4.356034 3.895193 3.200075 1.963825 11 C 3.901692 4.381645 3.902322 2.521405 1.528860 12 H 4.718785 5.021327 4.229606 2.779244 2.169546 13 H 4.205265 5.001033 4.718761 3.476835 2.172057 14 H 4.202657 4.528393 4.179599 2.767562 2.172016 15 H 3.357422 2.810320 2.157071 1.095284 2.139557 16 H 3.941036 3.484128 2.173832 1.093895 2.150769 17 H 2.814825 2.159205 1.094507 2.159793 2.853513 18 H 3.478268 2.171512 1.093807 2.158663 3.492606 19 H 2.159882 1.097214 2.159091 2.815842 3.396910 20 H 2.169424 1.093812 2.170321 3.481848 3.988280 21 H 1.094550 2.158005 2.810597 3.364395 2.849348 22 H 1.093754 2.171441 3.478355 3.939402 3.496321 6 7 8 9 10 6 C 0.000000 7 H 1.095052 0.000000 8 H 1.095909 1.756142 0.000000 9 O 2.434071 2.669238 3.364351 0.000000 10 H 2.749952 2.601916 3.664970 0.964466 0.000000 11 C 2.522352 2.758675 2.690742 2.420482 2.434390 12 H 3.477470 3.742146 3.719522 2.647135 2.661206 13 H 2.744894 2.529040 2.983303 2.720122 2.340126 14 H 2.804350 3.168865 2.522794 3.372984 3.482602 15 H 2.793063 3.786701 2.633485 3.320970 4.028581 16 H 3.458962 4.280174 3.792345 2.585821 3.366338 17 H 3.370914 4.184596 4.050678 2.684014 3.626408 18 H 3.939650 4.974207 4.180629 3.936730 4.887861 19 H 2.817681 3.817838 2.663065 4.296655 5.042527 20 H 3.481575 4.315118 3.817783 4.327216 5.121737 21 H 2.155561 2.469997 3.057973 2.728644 3.206371 22 H 2.160015 2.504663 2.465589 3.993153 4.392926 11 12 13 14 15 11 C 0.000000 12 H 1.095737 0.000000 13 H 1.093495 1.774425 0.000000 14 H 1.091457 1.773365 1.768408 0.000000 15 H 2.690255 3.045158 3.698041 2.480272 0.000000 16 H 2.753385 2.559727 3.757711 3.108189 1.758850 17 H 4.264441 4.469454 4.973998 4.775001 3.058055 18 H 4.674825 4.879281 5.592411 4.812587 2.461400 19 H 4.552368 5.255294 5.221335 4.431754 2.650231 20 H 5.430153 6.031376 6.014319 5.619416 3.808908 21 H 4.258844 4.952848 4.458165 4.791922 4.035848 22 H 4.676962 5.595540 4.845593 4.850686 4.169454 16 17 18 19 20 16 H 0.000000 17 H 2.477516 0.000000 18 H 2.505467 1.754637 0.000000 19 H 3.815274 3.059345 2.471743 0.000000 20 H 4.317758 2.472874 2.519592 1.756265 0.000000 21 H 4.179829 2.656778 3.812333 3.059366 2.472722 22 H 4.974115 3.814701 4.314528 2.474807 2.516283 21 22 21 H 0.000000 22 H 1.755465 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313585 1.271816 0.140240 2 6 0 2.085085 0.009592 -0.260712 3 6 0 1.331232 -1.254873 0.166017 4 6 0 -0.100659 -1.263871 -0.380499 5 6 0 -0.897580 -0.010001 -0.005713 6 6 0 -0.117727 1.252363 -0.404827 7 1 0 -0.668570 2.134450 -0.061849 8 1 0 -0.093228 1.305524 -1.499172 9 8 0 -1.056749 -0.046806 1.426865 10 1 0 -1.791180 0.534837 1.655984 11 6 0 -2.277938 -0.024026 -0.662850 12 1 0 -2.854284 -0.891783 -0.323051 13 1 0 -2.837312 0.880499 -0.408553 14 1 0 -2.190705 -0.073725 -1.749680 15 1 0 -0.068692 -1.327721 -1.473453 16 1 0 -0.642478 -2.145493 -0.025844 17 1 0 1.304801 -1.311224 1.258752 18 1 0 1.858210 -2.148545 -0.180477 19 1 0 2.222326 -0.001246 -1.349254 20 1 0 3.086263 0.021832 0.179650 21 1 0 1.281938 1.345320 1.231860 22 1 0 1.830915 2.165718 -0.219769 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1135547 1.7259949 1.4940649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 420.3568237932 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000972 0.000584 -0.000293 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6351075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1439 677. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1452 567. Error on total polarization charges = 0.01496 SCF Done: E(RB3LYP) = -350.527195352 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000002083 -0.000326038 0.000089618 2 6 0.000056232 0.000217372 -0.000049228 3 6 -0.000001030 -0.000302911 0.000068748 4 6 -0.000046631 0.000187844 0.001586997 5 6 -0.000664885 0.003758086 0.000405735 6 6 -0.001828783 0.000727385 -0.000654725 7 1 0.000192442 0.000059974 -0.000102304 8 1 -0.000427987 -0.000027407 -0.000007504 9 8 0.003527911 -0.003074342 -0.001288211 10 1 -0.000660342 -0.001386583 -0.000830210 11 6 0.002130383 -0.000324671 0.001987750 12 1 -0.001876956 0.000156923 -0.000236378 13 1 -0.000068848 0.000115993 -0.000610704 14 1 -0.000137744 0.000483895 -0.000501770 15 1 -0.000016019 -0.000073223 0.000086423 16 1 0.000106323 -0.000004162 -0.000131606 17 1 0.000001326 -0.000012855 -0.000076574 18 1 -0.000180754 -0.000022040 0.000140969 19 1 0.000043892 0.000077785 -0.000074275 20 1 0.000029789 -0.000194586 0.000049681 21 1 -0.000006751 -0.000054166 0.000082326 22 1 -0.000169485 0.000017726 0.000065243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758086 RMS 0.000969107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005699715 RMS 0.000624922 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.75D-04 DEPred=-5.46D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4270D+00 4.2373D-01 Trust test= 1.23D+00 RLast= 1.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.00481 0.00574 0.01696 0.01820 Eigenvalues --- 0.02011 0.03563 0.03765 0.03817 0.04085 Eigenvalues --- 0.04734 0.04791 0.04914 0.05062 0.05419 Eigenvalues --- 0.05746 0.06305 0.06634 0.06658 0.07208 Eigenvalues --- 0.07961 0.08043 0.08109 0.08138 0.08374 Eigenvalues --- 0.08507 0.08604 0.08641 0.12050 0.12204 Eigenvalues --- 0.14194 0.15725 0.15902 0.16009 0.16090 Eigenvalues --- 0.17012 0.17545 0.20684 0.27374 0.27473 Eigenvalues --- 0.27705 0.28567 0.28891 0.29289 0.31904 Eigenvalues --- 0.31906 0.31923 0.31932 0.31948 0.31962 Eigenvalues --- 0.31963 0.31983 0.32015 0.32403 0.34802 Eigenvalues --- 0.35021 0.38147 0.45850 0.49427 0.58702 RFO step: Lambda=-1.39178161D-04 EMin= 4.69854853D-03 Quartic linear search produced a step of 0.37134. Iteration 1 RMS(Cart)= 0.00719478 RMS(Int)= 0.00007228 Iteration 2 RMS(Cart)= 0.00007401 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89639 0.00009 -0.00017 -0.00007 -0.00024 2.89615 R2 2.89451 0.00039 -0.00038 0.00123 0.00085 2.89536 R3 2.06840 0.00002 0.00032 -0.00034 -0.00002 2.06838 R4 2.06690 0.00014 0.00001 0.00029 0.00030 2.06719 R5 2.89644 0.00010 -0.00026 0.00008 -0.00018 2.89626 R6 2.07343 0.00001 0.00022 -0.00017 0.00005 2.07349 R7 2.06701 0.00016 0.00006 0.00031 0.00037 2.06738 R8 2.89632 0.00030 -0.00008 0.00082 0.00074 2.89706 R9 2.06832 0.00003 0.00032 -0.00027 0.00006 2.06838 R10 2.06700 0.00014 0.00014 0.00018 0.00032 2.06732 R11 2.89550 0.00151 -0.00366 0.00510 0.00144 2.89694 R12 2.06979 -0.00003 0.00082 -0.00032 0.00050 2.07029 R13 2.06716 0.00006 0.00022 -0.00026 -0.00004 2.06712 R14 2.90368 0.00208 -0.00614 0.00749 0.00135 2.90503 R15 2.72473 0.00570 0.01698 0.00448 0.02147 2.74619 R16 2.88913 0.00017 -0.00833 0.00237 -0.00596 2.88316 R17 2.06935 0.00011 0.00035 -0.00010 0.00025 2.06960 R18 2.07097 0.00017 0.00097 -0.00010 0.00087 2.07184 R19 1.82258 0.00035 0.00013 0.00182 0.00195 1.82452 R20 2.07064 -0.00186 -0.00229 -0.00176 -0.00405 2.06659 R21 2.06641 0.00061 -0.00027 0.00150 0.00123 2.06763 R22 2.06256 0.00028 0.00047 0.00056 0.00103 2.06359 A1 1.94638 0.00018 0.00083 -0.00049 0.00032 1.94670 A2 1.90790 -0.00018 -0.00000 -0.00016 -0.00016 1.90774 A3 1.92716 -0.00005 0.00056 -0.00117 -0.00060 1.92656 A4 1.90576 0.00007 0.00010 0.00099 0.00109 1.90686 A5 1.91265 -0.00008 -0.00129 0.00029 -0.00100 1.91165 A6 1.86195 0.00005 -0.00025 0.00062 0.00036 1.86232 A7 1.93798 0.00033 -0.00057 0.00167 0.00109 1.93907 A8 1.90776 -0.00009 0.00072 -0.00085 -0.00013 1.90764 A9 1.92431 -0.00012 -0.00026 -0.00036 -0.00060 1.92371 A10 1.90666 -0.00001 0.00054 -0.00021 0.00033 1.90699 A11 1.92552 -0.00022 0.00010 -0.00115 -0.00105 1.92447 A12 1.85984 0.00011 -0.00051 0.00085 0.00034 1.86018 A13 1.94450 0.00021 0.00096 -0.00002 0.00092 1.94541 A14 1.90955 -0.00012 -0.00014 -0.00000 -0.00013 1.90942 A15 1.92717 -0.00012 0.00061 -0.00150 -0.00088 1.92629 A16 1.91043 -0.00004 0.00042 -0.00016 0.00026 1.91068 A17 1.90959 0.00000 -0.00135 0.00087 -0.00047 1.90912 A18 1.86067 0.00007 -0.00057 0.00086 0.00029 1.86096 A19 1.97565 -0.00021 0.00229 -0.00121 0.00105 1.97670 A20 1.90593 0.00001 -0.00096 0.00077 -0.00019 1.90574 A21 1.93036 0.00012 -0.00083 0.00087 0.00004 1.93040 A22 1.88280 0.00011 -0.00005 0.00087 0.00083 1.88363 A23 1.89928 -0.00000 0.00148 -0.00244 -0.00097 1.89832 A24 1.86606 -0.00001 -0.00215 0.00130 -0.00086 1.86521 A25 1.92282 -0.00019 0.00374 -0.00107 0.00259 1.92541 A26 1.85412 -0.00004 -0.00380 -0.00173 -0.00551 1.84862 A27 1.93579 -0.00012 0.00285 -0.00080 0.00196 1.93775 A28 1.91248 -0.00001 -0.00352 -0.00007 -0.00356 1.90892 A29 1.93278 0.00015 0.00388 0.00098 0.00480 1.93757 A30 1.90408 0.00022 -0.00352 0.00262 -0.00088 1.90321 A31 1.97389 -0.00037 0.00299 -0.00207 0.00090 1.97479 A32 1.92663 0.00024 -0.00144 0.00188 0.00043 1.92705 A33 1.91117 -0.00013 -0.00077 -0.00094 -0.00171 1.90946 A34 1.90193 -0.00003 0.00220 -0.00271 -0.00051 1.90142 A35 1.88659 0.00038 -0.00065 0.00298 0.00234 1.88893 A36 1.85973 -0.00006 -0.00261 0.00106 -0.00156 1.85817 A37 1.88042 0.00181 -0.00553 0.00792 0.00239 1.88280 A38 1.92716 -0.00008 0.00135 0.00016 0.00151 1.92867 A39 1.93298 -0.00005 0.00121 -0.00034 0.00087 1.93384 A40 1.93505 0.00057 0.00034 0.00180 0.00215 1.93720 A41 1.89009 0.00013 -0.00093 0.00126 0.00033 1.89042 A42 1.89101 -0.00017 -0.00142 0.00004 -0.00138 1.88964 A43 1.88611 -0.00041 -0.00067 -0.00300 -0.00367 1.88245 D1 -0.95337 -0.00017 0.00173 -0.00202 -0.00028 -0.95365 D2 1.15134 -0.00004 0.00251 -0.00177 0.00074 1.15208 D3 -3.09293 -0.00003 0.00217 -0.00144 0.00073 -3.09220 D4 1.15569 -0.00009 0.00239 -0.00120 0.00119 1.15688 D5 -3.02279 0.00004 0.00317 -0.00096 0.00221 -3.02058 D6 -0.98388 0.00005 0.00283 -0.00063 0.00220 -0.98168 D7 -3.08428 -0.00016 0.00241 -0.00123 0.00119 -3.08310 D8 -0.97957 -0.00003 0.00319 -0.00099 0.00220 -0.97737 D9 1.05933 -0.00002 0.00285 -0.00066 0.00220 1.06153 D10 0.95104 0.00001 -0.00482 0.00176 -0.00306 0.94798 D11 3.08700 -0.00012 -0.00092 -0.00184 -0.00277 3.08423 D12 -1.15402 -0.00013 -0.00544 -0.00001 -0.00544 -1.15946 D13 -1.15926 0.00007 -0.00542 0.00162 -0.00380 -1.16306 D14 0.97670 -0.00006 -0.00152 -0.00198 -0.00351 0.97320 D15 3.01886 -0.00007 -0.00603 -0.00015 -0.00617 3.01269 D16 3.09030 0.00001 -0.00444 0.00014 -0.00430 3.08601 D17 -1.05692 -0.00012 -0.00054 -0.00345 -0.00400 -1.06092 D18 0.98524 -0.00013 -0.00505 -0.00162 -0.00667 0.97857 D19 0.95316 0.00008 -0.00149 0.00116 -0.00034 0.95282 D20 -1.16163 0.00008 -0.00254 0.00138 -0.00117 -1.16279 D21 3.07891 0.00014 -0.00213 0.00121 -0.00093 3.07798 D22 -1.15220 -0.00000 -0.00238 0.00130 -0.00109 -1.15329 D23 3.01619 -0.00001 -0.00343 0.00151 -0.00192 3.01428 D24 0.97354 0.00006 -0.00302 0.00135 -0.00167 0.97187 D25 3.09203 -0.00000 -0.00214 0.00106 -0.00109 3.09094 D26 0.97724 -0.00001 -0.00319 0.00127 -0.00192 0.97532 D27 -1.06541 0.00006 -0.00278 0.00111 -0.00168 -1.06708 D28 -0.95398 0.00004 0.00510 -0.00046 0.00463 -0.94934 D29 1.14375 0.00005 0.00586 0.00039 0.00624 1.14999 D30 -3.09052 0.00011 0.00216 0.00295 0.00511 -3.08542 D31 1.16030 -0.00000 0.00583 -0.00058 0.00524 1.16554 D32 -3.02516 0.00000 0.00659 0.00026 0.00685 -3.01831 D33 -0.97625 0.00006 0.00289 0.00282 0.00572 -0.97053 D34 -3.08988 0.00006 0.00461 0.00085 0.00546 -3.08441 D35 -0.99216 0.00007 0.00538 0.00170 0.00707 -0.98508 D36 1.05676 0.00012 0.00168 0.00426 0.00594 1.06270 D37 0.92077 -0.00003 -0.00841 0.00164 -0.00679 0.91398 D38 -1.14924 0.00011 -0.00404 0.00328 -0.00076 -1.14999 D39 3.06703 -0.00006 0.00089 0.00160 0.00250 3.06952 D40 -1.19009 0.00002 -0.00862 0.00084 -0.00780 -1.19789 D41 3.02309 0.00016 -0.00425 0.00248 -0.00176 3.02133 D42 0.95617 -0.00001 0.00069 0.00080 0.00149 0.95766 D43 3.07452 -0.00002 -0.00683 0.00012 -0.00672 3.06780 D44 1.00452 0.00012 -0.00246 0.00177 -0.00069 1.00383 D45 -1.06240 -0.00005 0.00247 0.00008 0.00256 -1.05984 D46 -0.91892 0.00001 0.00817 -0.00229 0.00590 -0.91302 D47 -3.06861 -0.00002 0.00639 -0.00130 0.00511 -3.06350 D48 1.20006 -0.00013 0.00866 -0.00272 0.00596 1.20602 D49 1.11496 -0.00016 0.00368 -0.00505 -0.00136 1.11360 D50 -1.03472 -0.00019 0.00190 -0.00405 -0.00216 -1.03688 D51 -3.04924 -0.00030 0.00417 -0.00548 -0.00130 -3.05054 D52 -3.06695 0.00020 -0.00050 -0.00121 -0.00172 -3.06867 D53 1.06655 0.00016 -0.00228 -0.00021 -0.00252 1.06404 D54 -0.94796 0.00005 -0.00001 -0.00164 -0.00166 -0.94963 D55 -2.80281 -0.00087 -0.01190 -0.01596 -0.02785 -2.83066 D56 1.40357 -0.00062 -0.01227 -0.01367 -0.02595 1.37763 D57 -0.71508 -0.00092 -0.01260 -0.01649 -0.02909 -0.74417 D58 1.06628 -0.00008 -0.01358 -0.00879 -0.02239 1.04389 D59 -3.12341 -0.00001 -0.01309 -0.00733 -0.02043 3.13935 D60 -1.02972 -0.00018 -0.01291 -0.01013 -0.02306 -1.05278 D61 -3.07641 -0.00030 -0.00431 -0.01003 -0.01433 -3.09074 D62 -0.98291 -0.00023 -0.00382 -0.00856 -0.01237 -0.99528 D63 1.11077 -0.00040 -0.00364 -0.01137 -0.01500 1.09578 D64 -0.97014 -0.00009 -0.00849 -0.00780 -0.01630 -0.98644 D65 1.12336 -0.00002 -0.00800 -0.00634 -0.01434 1.10902 D66 -3.06615 -0.00019 -0.00782 -0.00914 -0.01697 -3.08311 Item Value Threshold Converged? Maximum Force 0.005700 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.032681 0.001800 NO RMS Displacement 0.007196 0.001200 NO Predicted change in Energy=-1.161728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043961 0.008066 0.023432 2 6 0 -0.025350 -0.025897 1.555519 3 6 0 1.410936 -0.014744 2.090248 4 6 0 2.206100 1.173722 1.537500 5 6 0 2.197586 1.248096 0.006333 6 6 0 0.755116 1.195850 -0.522602 7 1 0 0.778547 1.169592 -1.617220 8 1 0 0.253930 2.130562 -0.244839 9 8 0 2.922477 0.075591 -0.453689 10 1 0 3.180887 0.228062 -1.371382 11 6 0 2.915370 2.501627 -0.484807 12 1 0 3.955368 2.504839 -0.146663 13 1 0 2.909113 2.549866 -1.577869 14 1 0 2.429810 3.403843 -0.107039 15 1 0 1.776347 2.104943 1.922683 16 1 0 3.243563 1.136480 1.882238 17 1 0 1.909711 -0.948497 1.812145 18 1 0 1.409916 0.026008 3.183466 19 1 0 -0.563090 0.848011 1.944185 20 1 0 -0.558767 -0.908497 1.920679 21 1 0 0.382243 -0.922524 -0.364346 22 1 0 -1.073002 0.059696 -0.344060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532576 0.000000 3 C 2.527641 1.532637 0.000000 4 C 2.951936 2.533531 1.533058 0.000000 5 C 2.561737 2.994074 2.560524 1.532996 0.000000 6 C 1.532158 2.533847 2.953408 2.519894 1.537277 7 H 2.171958 3.484497 3.943080 3.462684 2.157720 8 H 2.160023 2.823048 3.375445 2.811271 2.149333 9 O 3.005321 3.568879 2.960495 2.384098 1.453223 10 H 3.520447 4.348701 3.895454 3.210308 1.976221 11 C 3.903049 4.381683 3.902096 2.521135 1.525704 12 H 4.717779 5.014795 4.222109 2.769155 2.166243 13 H 4.212547 5.006370 4.719834 3.477574 2.170385 14 H 4.203315 4.533765 4.189619 2.779926 2.171180 15 H 3.364159 2.814498 2.157469 1.095548 2.141034 16 H 3.941610 3.484776 2.174191 1.093875 2.150709 17 H 2.816263 2.159053 1.094537 2.160345 2.858120 18 H 3.478489 2.170920 1.093978 2.158786 3.494008 19 H 2.159697 1.097242 2.159273 2.817781 3.396567 20 H 2.169022 1.094010 2.169626 3.482377 3.989122 21 H 1.094541 2.157766 2.811993 3.367153 2.853850 22 H 1.093911 2.171014 3.478698 3.941298 3.497400 6 7 8 9 10 6 C 0.000000 7 H 1.095183 0.000000 8 H 1.096370 1.755596 0.000000 9 O 2.440734 2.673402 3.374562 0.000000 10 H 2.746162 2.591940 3.668199 0.965497 0.000000 11 C 2.524516 2.760922 2.697877 2.426247 2.454712 12 H 3.477988 3.746680 3.721608 2.657513 2.698790 13 H 2.754387 2.538900 3.000463 2.717719 2.346757 14 H 2.802236 3.162150 2.524814 3.382329 3.499752 15 H 2.801568 3.794918 2.648880 3.328517 4.043053 16 H 3.461091 4.280608 3.801390 2.585563 3.378638 17 H 3.373775 4.186452 4.056279 2.684857 3.624228 18 H 3.941095 4.975238 4.185537 3.939441 4.891196 19 H 2.818456 3.819294 2.665386 4.300652 5.039314 20 H 3.481980 4.315506 3.819139 4.327252 5.110229 21 H 2.156753 2.470566 3.058117 2.730751 3.189103 22 H 2.159800 2.506200 2.461520 3.997014 4.379419 11 12 13 14 15 11 C 0.000000 12 H 1.093594 0.000000 13 H 1.094144 1.773422 0.000000 14 H 1.092003 1.771188 1.767017 0.000000 15 H 2.692720 3.031542 3.706073 2.496783 0.000000 16 H 2.752134 2.548630 3.752580 3.124156 1.758488 17 H 4.265055 4.466226 4.972880 4.785042 3.058348 18 H 4.674538 4.869670 5.593545 4.824662 2.458823 19 H 4.553475 5.247208 5.230426 4.438157 2.655806 20 H 5.430003 6.025129 6.018828 5.624900 3.812293 21 H 4.260992 4.955948 4.462644 4.793348 4.042225 22 H 4.678670 5.594836 4.855972 4.848627 4.176116 16 17 18 19 20 16 H 0.000000 17 H 2.476127 0.000000 18 H 2.507709 1.754985 0.000000 19 H 3.818070 3.059349 2.470679 0.000000 20 H 4.317537 2.471186 2.518659 1.756671 0.000000 21 H 4.180167 2.659126 3.813502 3.059046 2.471242 22 H 4.974797 3.816051 4.313867 2.473361 2.516124 21 22 21 H 0.000000 22 H 1.755820 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314288 1.271852 0.138812 2 6 0 2.084641 0.008647 -0.260764 3 6 0 1.330691 -1.255589 0.166134 4 6 0 -0.101772 -1.265782 -0.379955 5 6 0 -0.898986 -0.009288 -0.011512 6 6 0 -0.117243 1.253920 -0.406994 7 1 0 -0.668381 2.135464 -0.062679 8 1 0 -0.090515 1.312059 -1.501496 9 8 0 -1.056395 -0.046373 1.432684 10 1 0 -1.774467 0.554580 1.668081 11 6 0 -2.278382 -0.025529 -0.663261 12 1 0 -2.846420 -0.900830 -0.335956 13 1 0 -2.844942 0.871572 -0.396106 14 1 0 -2.196444 -0.058032 -1.751700 15 1 0 -0.070081 -1.336586 -1.472753 16 1 0 -0.644517 -2.144870 -0.020520 17 1 0 1.305020 -1.312066 1.258912 18 1 0 1.858039 -2.148945 -0.181150 19 1 0 2.223075 -0.002620 -1.349180 20 1 0 3.085372 0.020400 0.181116 21 1 0 1.283494 1.346819 1.230348 22 1 0 1.832506 2.164642 -0.223149 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1034457 1.7240184 1.4932049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.9993294590 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000293 -0.000252 0.000159 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6386043. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1445 103. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1437 648. Error on total polarization charges = 0.01496 SCF Done: E(RB3LYP) = -350.527351633 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000089272 -0.000256107 -0.000033357 2 6 -0.000036002 0.000163989 0.000015678 3 6 0.000107868 -0.000201444 0.000047731 4 6 -0.000159147 0.000140881 0.001121661 5 6 0.000658661 -0.001403456 -0.000475668 6 6 -0.001415633 0.000774995 -0.000582485 7 1 0.000173241 0.000004034 -0.000011505 8 1 0.000019920 -0.000142776 0.000098584 9 8 0.001288550 0.000952516 -0.000168617 10 1 -0.001147712 -0.000817182 0.000160758 11 6 0.001306571 0.000788670 0.000578328 12 1 -0.000621481 0.000018886 -0.000001210 13 1 -0.000019378 -0.000019915 -0.000234969 14 1 -0.000203576 0.000089542 -0.000279631 15 1 -0.000018613 -0.000126903 -0.000168149 16 1 0.000066107 -0.000023495 -0.000115021 17 1 -0.000006642 0.000078074 -0.000078466 18 1 -0.000121045 -0.000039041 0.000035084 19 1 0.000059987 0.000052733 -0.000053878 20 1 0.000023400 -0.000049202 0.000026357 21 1 0.000017006 0.000034969 0.000051566 22 1 -0.000061354 -0.000019769 0.000067209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415633 RMS 0.000477595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134749 RMS 0.000213785 Search for a local minimum. Step number 7 out of a maximum of 132 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 DE= -1.56D-04 DEPred=-1.16D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 1.4270D+00 2.4319D-01 Trust test= 1.35D+00 RLast= 8.11D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00468 0.00479 0.00573 0.01257 0.01820 Eigenvalues --- 0.02012 0.03292 0.03588 0.03790 0.04081 Eigenvalues --- 0.04646 0.04735 0.04824 0.05033 0.05413 Eigenvalues --- 0.05737 0.06315 0.06614 0.06642 0.07219 Eigenvalues --- 0.07988 0.08052 0.08114 0.08137 0.08393 Eigenvalues --- 0.08544 0.08574 0.08640 0.12055 0.12211 Eigenvalues --- 0.14221 0.15521 0.15919 0.16009 0.16113 Eigenvalues --- 0.16342 0.17588 0.20696 0.27128 0.27487 Eigenvalues --- 0.27712 0.28655 0.28891 0.29074 0.31904 Eigenvalues --- 0.31906 0.31925 0.31931 0.31949 0.31962 Eigenvalues --- 0.31963 0.32000 0.32028 0.32390 0.34819 Eigenvalues --- 0.34860 0.40234 0.48903 0.52925 0.58400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-8.23300425D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68308 -0.68308 Iteration 1 RMS(Cart)= 0.00580328 RMS(Int)= 0.00005639 Iteration 2 RMS(Cart)= 0.00005615 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89615 0.00006 -0.00017 0.00009 -0.00008 2.89607 R2 2.89536 0.00013 0.00058 -0.00028 0.00030 2.89566 R3 2.06838 -0.00004 -0.00001 -0.00010 -0.00011 2.06827 R4 2.06719 0.00003 0.00020 -0.00003 0.00018 2.06737 R5 2.89626 0.00006 -0.00012 0.00009 -0.00003 2.89623 R6 2.07349 -0.00001 0.00004 0.00000 0.00004 2.07352 R7 2.06738 0.00004 0.00026 -0.00006 0.00020 2.06758 R8 2.89706 0.00005 0.00050 -0.00034 0.00016 2.89722 R9 2.06838 -0.00005 0.00004 -0.00016 -0.00012 2.06825 R10 2.06732 0.00003 0.00022 -0.00005 0.00017 2.06749 R11 2.89694 0.00077 0.00098 0.00127 0.00225 2.89920 R12 2.07029 -0.00016 0.00034 -0.00054 -0.00020 2.07009 R13 2.06712 0.00003 -0.00003 0.00010 0.00008 2.06720 R14 2.90503 0.00113 0.00092 0.00207 0.00299 2.90802 R15 2.74619 -0.00004 0.01466 -0.00635 0.00831 2.75450 R16 2.88316 0.00092 -0.00407 0.00303 -0.00104 2.88212 R17 2.06960 0.00002 0.00017 -0.00002 0.00015 2.06974 R18 2.07184 -0.00011 0.00060 -0.00068 -0.00008 2.07176 R19 1.82452 -0.00059 0.00133 -0.00159 -0.00026 1.82426 R20 2.06659 -0.00059 -0.00277 0.00002 -0.00275 2.06385 R21 2.06763 0.00023 0.00084 -0.00006 0.00078 2.06841 R22 2.06359 0.00007 0.00070 -0.00016 0.00054 2.06413 A1 1.94670 0.00007 0.00022 -0.00117 -0.00095 1.94575 A2 1.90774 -0.00006 -0.00011 0.00043 0.00032 1.90806 A3 1.92656 -0.00005 -0.00041 -0.00021 -0.00061 1.92594 A4 1.90686 0.00002 0.00075 -0.00011 0.00064 1.90749 A5 1.91165 -0.00001 -0.00068 0.00075 0.00007 1.91173 A6 1.86232 0.00003 0.00025 0.00037 0.00062 1.86294 A7 1.93907 0.00022 0.00074 -0.00023 0.00051 1.93958 A8 1.90764 -0.00006 -0.00009 -0.00019 -0.00027 1.90736 A9 1.92371 -0.00008 -0.00041 0.00024 -0.00017 1.92354 A10 1.90699 -0.00002 0.00022 -0.00025 -0.00002 1.90696 A11 1.92447 -0.00013 -0.00072 0.00012 -0.00060 1.92387 A12 1.86018 0.00007 0.00023 0.00032 0.00055 1.86073 A13 1.94541 0.00007 0.00063 -0.00086 -0.00024 1.94517 A14 1.90942 -0.00002 -0.00009 0.00012 0.00004 1.90946 A15 1.92629 -0.00010 -0.00060 -0.00018 -0.00079 1.92550 A16 1.91068 -0.00005 0.00017 -0.00055 -0.00037 1.91031 A17 1.90912 0.00005 -0.00032 0.00098 0.00066 1.90978 A18 1.86096 0.00004 0.00020 0.00055 0.00075 1.86171 A19 1.97670 -0.00012 0.00072 -0.00150 -0.00078 1.97592 A20 1.90574 0.00006 -0.00013 0.00060 0.00047 1.90621 A21 1.93040 0.00008 0.00003 0.00074 0.00077 1.93117 A22 1.88363 -0.00004 0.00057 -0.00103 -0.00047 1.88316 A23 1.89832 -0.00002 -0.00066 -0.00014 -0.00081 1.89751 A24 1.86521 0.00003 -0.00059 0.00147 0.00088 1.86609 A25 1.92541 -0.00009 0.00177 -0.00129 0.00046 1.92587 A26 1.84862 -0.00001 -0.00376 0.00172 -0.00204 1.84658 A27 1.93775 -0.00003 0.00134 -0.00108 0.00024 1.93799 A28 1.90892 0.00009 -0.00243 0.00208 -0.00035 1.90857 A29 1.93757 -0.00004 0.00328 -0.00213 0.00114 1.93871 A30 1.90321 0.00007 -0.00060 0.00098 0.00039 1.90359 A31 1.97479 -0.00024 0.00062 -0.00202 -0.00141 1.97339 A32 1.92705 0.00015 0.00029 0.00110 0.00139 1.92845 A33 1.90946 0.00004 -0.00117 0.00071 -0.00046 1.90900 A34 1.90142 -0.00003 -0.00035 -0.00043 -0.00077 1.90065 A35 1.88893 0.00008 0.00160 -0.00110 0.00050 1.88943 A36 1.85817 0.00002 -0.00106 0.00194 0.00087 1.85905 A37 1.88280 0.00041 0.00163 -0.00077 0.00086 1.88366 A38 1.92867 -0.00007 0.00103 -0.00043 0.00060 1.92926 A39 1.93384 -0.00006 0.00059 -0.00091 -0.00032 1.93353 A40 1.93720 0.00007 0.00147 -0.00101 0.00046 1.93766 A41 1.89042 0.00011 0.00022 0.00079 0.00101 1.89143 A42 1.88964 0.00006 -0.00094 0.00143 0.00049 1.89013 A43 1.88245 -0.00010 -0.00250 0.00023 -0.00227 1.88018 D1 -0.95365 -0.00010 -0.00019 -0.00298 -0.00317 -0.95681 D2 1.15208 -0.00003 0.00050 -0.00355 -0.00305 1.14903 D3 -3.09220 -0.00003 0.00050 -0.00314 -0.00264 -3.09484 D4 1.15688 -0.00007 0.00081 -0.00358 -0.00277 1.15411 D5 -3.02058 0.00000 0.00151 -0.00416 -0.00265 -3.02323 D6 -0.98168 0.00001 0.00150 -0.00375 -0.00224 -0.98392 D7 -3.08310 -0.00009 0.00081 -0.00299 -0.00218 -3.08528 D8 -0.97737 -0.00002 0.00150 -0.00357 -0.00206 -0.97943 D9 1.06153 -0.00002 0.00150 -0.00316 -0.00166 1.05988 D10 0.94798 0.00001 -0.00209 0.00393 0.00184 0.94982 D11 3.08423 -0.00009 -0.00189 0.00276 0.00086 3.08510 D12 -1.15946 0.00004 -0.00371 0.00618 0.00247 -1.15700 D13 -1.16306 0.00002 -0.00260 0.00422 0.00162 -1.16144 D14 0.97320 -0.00008 -0.00240 0.00304 0.00065 0.97384 D15 3.01269 0.00005 -0.00422 0.00647 0.00225 3.01494 D16 3.08601 -0.00002 -0.00293 0.00341 0.00047 3.08648 D17 -1.06092 -0.00012 -0.00273 0.00223 -0.00050 -1.06143 D18 0.97857 0.00001 -0.00456 0.00565 0.00110 0.97966 D19 0.95282 0.00004 -0.00023 0.00223 0.00199 0.95482 D20 -1.16279 0.00006 -0.00080 0.00339 0.00259 -1.16020 D21 3.07798 0.00008 -0.00063 0.00276 0.00212 3.08011 D22 -1.15329 -0.00001 -0.00074 0.00277 0.00202 -1.15126 D23 3.01428 0.00002 -0.00131 0.00393 0.00262 3.01690 D24 0.97187 0.00003 -0.00114 0.00330 0.00215 0.97403 D25 3.09094 -0.00000 -0.00074 0.00246 0.00171 3.09266 D26 0.97532 0.00002 -0.00131 0.00363 0.00232 0.97764 D27 -1.06708 0.00004 -0.00114 0.00299 0.00185 -1.06524 D28 -0.94934 0.00001 0.00317 -0.00263 0.00053 -0.94881 D29 1.14999 -0.00007 0.00426 -0.00450 -0.00024 1.14975 D30 -3.08542 0.00006 0.00349 -0.00192 0.00157 -3.08385 D31 1.16554 0.00000 0.00358 -0.00341 0.00017 1.16572 D32 -3.01831 -0.00008 0.00468 -0.00528 -0.00060 -3.01892 D33 -0.97053 0.00005 0.00390 -0.00270 0.00121 -0.96932 D34 -3.08441 0.00005 0.00373 -0.00250 0.00124 -3.08318 D35 -0.98508 -0.00003 0.00483 -0.00437 0.00046 -0.98462 D36 1.06270 0.00010 0.00406 -0.00178 0.00227 1.06497 D37 0.91398 0.00007 -0.00464 0.00419 -0.00045 0.91353 D38 -1.14999 0.00001 -0.00052 0.00140 0.00089 -1.14911 D39 3.06952 -0.00006 0.00171 -0.00021 0.00150 3.07102 D40 -1.19789 0.00009 -0.00533 0.00511 -0.00022 -1.19811 D41 3.02133 0.00003 -0.00120 0.00232 0.00112 3.02245 D42 0.95766 -0.00004 0.00102 0.00071 0.00173 0.95939 D43 3.06780 0.00007 -0.00459 0.00400 -0.00059 3.06721 D44 1.00383 0.00002 -0.00047 0.00122 0.00075 1.00457 D45 -1.05984 -0.00006 0.00175 -0.00039 0.00136 -1.05848 D46 -0.91302 -0.00006 0.00403 -0.00483 -0.00079 -0.91381 D47 -3.06350 -0.00006 0.00349 -0.00454 -0.00104 -3.06454 D48 1.20602 -0.00011 0.00407 -0.00601 -0.00193 1.20409 D49 1.11360 -0.00007 -0.00093 -0.00226 -0.00319 1.11041 D50 -1.03688 -0.00007 -0.00147 -0.00197 -0.00345 -1.04033 D51 -3.05054 -0.00012 -0.00089 -0.00345 -0.00434 -3.05488 D52 -3.06867 0.00006 -0.00118 -0.00104 -0.00222 -3.07089 D53 1.06404 0.00006 -0.00172 -0.00075 -0.00247 1.06156 D54 -0.94963 0.00001 -0.00114 -0.00222 -0.00336 -0.95299 D55 -2.83066 -0.00075 -0.01903 -0.00736 -0.02638 -2.85704 D56 1.37763 -0.00069 -0.01772 -0.00788 -0.02561 1.35202 D57 -0.74417 -0.00075 -0.01987 -0.00717 -0.02703 -0.77120 D58 1.04389 -0.00004 -0.01529 0.00069 -0.01461 1.02928 D59 3.13935 0.00000 -0.01396 0.00080 -0.01316 3.12619 D60 -1.05278 -0.00012 -0.01575 -0.00016 -0.01592 -1.06870 D61 -3.09074 -0.00020 -0.00979 -0.00325 -0.01303 -3.10377 D62 -0.99528 -0.00015 -0.00845 -0.00314 -0.01159 -1.00687 D63 1.09578 -0.00028 -0.01024 -0.00411 -0.01435 1.08143 D64 -0.98644 -0.00007 -0.01113 -0.00137 -0.01250 -0.99894 D65 1.10902 -0.00002 -0.00980 -0.00126 -0.01105 1.09796 D66 -3.08311 -0.00014 -0.01159 -0.00222 -0.01381 -3.09692 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.033981 0.001800 NO RMS Displacement 0.005805 0.001200 NO Predicted change in Energy=-4.133031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042412 0.007731 0.022568 2 6 0 -0.023905 -0.025631 1.554628 3 6 0 1.412065 -0.015052 2.090162 4 6 0 2.207104 1.174526 1.539391 5 6 0 2.197901 1.250552 0.007115 6 6 0 0.754002 1.197953 -0.522488 7 1 0 0.778319 1.173982 -1.617217 8 1 0 0.251206 2.131018 -0.242277 9 8 0 2.924362 0.073625 -0.453052 10 1 0 3.162905 0.214451 -1.377813 11 6 0 2.916770 2.503088 -0.483264 12 1 0 3.951556 2.512446 -0.134123 13 1 0 2.921337 2.545172 -1.577002 14 1 0 2.423362 3.406439 -0.117751 15 1 0 1.777115 2.105249 1.925211 16 1 0 3.245039 1.136991 1.882808 17 1 0 1.911333 -0.947987 1.810464 18 1 0 1.409571 0.023958 3.183531 19 1 0 -0.561369 0.848760 1.942642 20 1 0 -0.557441 -0.908220 1.919958 21 1 0 0.385839 -0.921882 -0.365130 22 1 0 -1.071812 0.057530 -0.344448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532535 0.000000 3 C 2.528037 1.532619 0.000000 4 C 2.953385 2.533379 1.533144 0.000000 5 C 2.562000 2.993303 2.560933 1.534189 0.000000 6 C 1.532315 2.533122 2.954720 2.522578 1.538861 7 H 2.173163 3.484715 3.944629 3.464910 2.158595 8 H 2.159792 2.820583 3.375423 2.813317 2.151055 9 O 3.005379 3.568321 2.960210 2.386687 1.457620 10 H 3.503977 4.337351 3.891653 3.216423 1.980596 11 C 3.903771 4.381209 3.902267 2.521872 1.525152 12 H 4.716983 5.009792 4.217192 2.762932 2.165094 13 H 4.216756 5.009050 4.720248 3.478607 2.169983 14 H 4.201303 4.534873 4.195736 2.788247 2.171238 15 H 3.366053 2.814544 2.157811 1.095442 2.141650 16 H 3.942468 3.485024 2.174854 1.093917 2.151190 17 H 2.815509 2.159014 1.094471 2.160098 2.857930 18 H 3.478535 2.170401 1.094067 2.159412 3.495085 19 H 2.159474 1.097261 2.159254 2.816590 3.394301 20 H 2.168943 1.094116 2.169257 3.482150 3.988882 21 H 1.094481 2.157922 2.811395 3.367363 2.853350 22 H 1.094004 2.170602 3.478828 3.943072 3.498274 6 7 8 9 10 6 C 0.000000 7 H 1.095261 0.000000 8 H 1.096327 1.756197 0.000000 9 O 2.445281 2.677978 3.379801 0.000000 10 H 2.738918 2.581525 3.666151 0.965358 0.000000 11 C 2.526357 2.761403 2.702174 2.429663 2.469546 12 H 3.478948 3.749732 3.721529 2.665463 2.729381 13 H 2.761220 2.544465 3.013737 2.715109 2.351657 14 H 2.797854 3.152528 2.521997 3.386898 3.510480 15 H 2.803779 3.796531 2.650861 3.331638 4.050370 16 H 3.463298 4.282085 3.803565 2.586469 3.389612 17 H 3.374484 4.187538 4.055865 2.682056 3.617016 18 H 3.942412 4.976768 4.185411 3.939771 4.890432 19 H 2.815848 3.817477 2.660513 4.300059 5.029710 20 H 3.481579 4.316414 3.816561 4.326448 5.096730 21 H 2.157315 2.472734 3.058336 2.728161 3.166840 22 H 2.160060 2.507866 2.461741 3.997682 4.361800 11 12 13 14 15 11 C 0.000000 12 H 1.092140 0.000000 13 H 1.094557 1.773225 0.000000 14 H 1.092289 1.770556 1.766119 0.000000 15 H 2.694038 3.022393 3.710562 2.506875 0.000000 16 H 2.751777 2.541467 3.749406 3.134929 1.759012 17 H 4.264037 4.463018 4.969627 4.789699 3.058338 18 H 4.675801 4.864266 5.595054 4.833985 2.459721 19 H 4.551843 5.239017 5.234018 4.437968 2.654727 20 H 5.429792 6.020902 6.021341 5.626165 3.811978 21 H 4.260280 4.956038 4.462941 4.790309 4.042874 22 H 4.680685 5.595094 4.863413 4.845908 4.178623 16 17 18 19 20 16 H 0.000000 17 H 2.476114 0.000000 18 H 2.509913 1.755493 0.000000 19 H 3.817775 3.059417 2.470771 0.000000 20 H 4.317768 2.471521 2.516885 1.757131 0.000000 21 H 4.179378 2.657258 3.812563 3.059115 2.472163 22 H 4.976053 3.814953 4.313354 2.473333 2.514913 21 22 21 H 0.000000 22 H 1.756253 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313843 1.271968 0.138552 2 6 0 2.083325 0.008475 -0.261630 3 6 0 1.330266 -1.255861 0.166479 4 6 0 -0.102081 -1.267444 -0.380127 5 6 0 -0.899582 -0.009290 -0.013009 6 6 0 -0.116942 1.254917 -0.409677 7 1 0 -0.669417 2.136322 -0.066901 8 1 0 -0.087820 1.311531 -1.504153 9 8 0 -1.054908 -0.046509 1.435833 10 1 0 -1.756307 0.571987 1.675452 11 6 0 -2.279352 -0.026673 -0.662643 12 1 0 -2.841271 -0.907707 -0.345161 13 1 0 -2.850391 0.865036 -0.385469 14 1 0 -2.199369 -0.045111 -1.751843 15 1 0 -0.070481 -1.339087 -1.472767 16 1 0 -0.645642 -2.145430 -0.019108 17 1 0 1.303831 -1.310865 1.259248 18 1 0 1.859109 -2.148768 -0.179968 19 1 0 2.220191 -0.002902 -1.350263 20 1 0 3.084548 0.020071 0.179400 21 1 0 1.281978 1.346143 1.230052 22 1 0 1.833439 2.164297 -0.222855 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0973835 1.7236698 1.4933150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.8417990112 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000207 -0.000305 0.000041 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6412332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1271 890. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1111 488. Error on total polarization charges = 0.01496 SCF Done: E(RB3LYP) = -350.527413884 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000163 -0.000052907 -0.000068137 2 6 -0.000043677 -0.000009705 0.000033112 3 6 0.000085802 -0.000051249 0.000061574 4 6 -0.000164840 -0.000083634 0.000308586 5 6 0.000794838 -0.002970443 -0.000624071 6 6 -0.000473587 0.000424759 -0.000307038 7 1 0.000060186 -0.000007330 0.000043364 8 1 0.000144421 -0.000101800 0.000050975 9 8 0.000157739 0.002616164 0.000812703 10 1 -0.001127858 -0.000485360 0.000029925 11 6 0.000409206 0.000891491 -0.000194581 12 1 0.000226300 0.000005392 0.000154817 13 1 0.000070281 -0.000080854 0.000010524 14 1 -0.000146903 -0.000101432 -0.000108439 15 1 0.000022099 -0.000063563 -0.000156481 16 1 -0.000009265 -0.000011743 -0.000055727 17 1 -0.000018667 0.000062922 -0.000022236 18 1 -0.000034870 -0.000028936 -0.000020955 19 1 0.000036502 0.000002416 -0.000028833 20 1 0.000008874 0.000030647 0.000014382 21 1 0.000000718 0.000053080 0.000031162 22 1 0.000002865 -0.000037913 0.000035375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970443 RMS 0.000560777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002471360 RMS 0.000259488 Search for a local minimum. Step number 8 out of a maximum of 132 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 DE= -6.23D-05 DEPred=-4.13D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 1.4270D+00 1.9053D-01 Trust test= 1.51D+00 RLast= 6.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00466 0.00479 0.00572 0.00695 0.01823 Eigenvalues --- 0.02020 0.02815 0.03576 0.03794 0.04082 Eigenvalues --- 0.04287 0.04734 0.04811 0.04992 0.05418 Eigenvalues --- 0.05741 0.06309 0.06610 0.06645 0.07234 Eigenvalues --- 0.08035 0.08056 0.08107 0.08119 0.08322 Eigenvalues --- 0.08387 0.08559 0.08638 0.12054 0.12224 Eigenvalues --- 0.14236 0.15109 0.15918 0.16015 0.16104 Eigenvalues --- 0.16472 0.17633 0.20701 0.25289 0.27485 Eigenvalues --- 0.27706 0.28219 0.28894 0.29053 0.31904 Eigenvalues --- 0.31906 0.31926 0.31931 0.31947 0.31962 Eigenvalues --- 0.31963 0.32004 0.32015 0.32405 0.34797 Eigenvalues --- 0.34861 0.40598 0.50230 0.54734 0.83339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-9.35772567D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37673 -1.27391 -0.10283 Iteration 1 RMS(Cart)= 0.00842139 RMS(Int)= 0.00014225 Iteration 2 RMS(Cart)= 0.00014084 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89607 0.00003 -0.00013 0.00013 -0.00000 2.89607 R2 2.89566 0.00002 0.00050 -0.00009 0.00040 2.89606 R3 2.06827 -0.00005 -0.00016 -0.00006 -0.00022 2.06805 R4 2.06737 -0.00002 0.00027 -0.00008 0.00020 2.06756 R5 2.89623 0.00004 -0.00007 0.00013 0.00007 2.89630 R6 2.07352 -0.00003 0.00006 -0.00007 -0.00002 2.07351 R7 2.06758 -0.00002 0.00031 -0.00012 0.00019 2.06777 R8 2.89722 -0.00000 0.00030 -0.00002 0.00028 2.89750 R9 2.06825 -0.00006 -0.00017 -0.00004 -0.00021 2.06804 R10 2.06749 -0.00002 0.00027 -0.00011 0.00016 2.06764 R11 2.89920 0.00010 0.00325 -0.00057 0.00268 2.90188 R12 2.07009 -0.00012 -0.00022 -0.00017 -0.00040 2.06969 R13 2.06720 -0.00003 0.00010 -0.00008 0.00002 2.06723 R14 2.90802 0.00027 0.00426 -0.00021 0.00405 2.91207 R15 2.75450 -0.00247 0.01365 -0.00790 0.00574 2.76025 R16 2.88212 0.00090 -0.00205 0.00251 0.00046 2.88258 R17 2.06974 -0.00004 0.00023 -0.00014 0.00009 2.06983 R18 2.07176 -0.00014 -0.00002 -0.00033 -0.00036 2.07140 R19 1.82426 -0.00038 -0.00016 0.00005 -0.00011 1.82416 R20 2.06385 0.00027 -0.00420 0.00127 -0.00293 2.06092 R21 2.06841 -0.00002 0.00120 -0.00044 0.00076 2.06918 R22 2.06413 -0.00005 0.00085 -0.00040 0.00045 2.06458 A1 1.94575 -0.00000 -0.00128 0.00020 -0.00108 1.94467 A2 1.90806 0.00000 0.00043 -0.00024 0.00018 1.90824 A3 1.92594 -0.00002 -0.00091 0.00020 -0.00070 1.92524 A4 1.90749 -0.00001 0.00099 -0.00046 0.00053 1.90802 A5 1.91173 0.00003 -0.00000 0.00057 0.00056 1.91229 A6 1.86294 0.00000 0.00089 -0.00030 0.00059 1.86353 A7 1.93958 0.00007 0.00082 -0.00010 0.00071 1.94029 A8 1.90736 -0.00003 -0.00039 -0.00019 -0.00058 1.90678 A9 1.92354 -0.00001 -0.00030 0.00033 0.00004 1.92357 A10 1.90696 -0.00001 0.00000 -0.00018 -0.00017 1.90679 A11 1.92387 -0.00003 -0.00093 0.00038 -0.00055 1.92332 A12 1.86073 0.00002 0.00079 -0.00024 0.00055 1.86128 A13 1.94517 -0.00001 -0.00024 0.00008 -0.00016 1.94502 A14 1.90946 0.00002 0.00004 -0.00016 -0.00012 1.90934 A15 1.92550 -0.00004 -0.00117 0.00020 -0.00097 1.92452 A16 1.91031 -0.00002 -0.00049 -0.00004 -0.00053 1.90978 A17 1.90978 0.00004 0.00086 0.00018 0.00104 1.91082 A18 1.86171 0.00001 0.00106 -0.00028 0.00078 1.86249 A19 1.97592 0.00001 -0.00097 0.00031 -0.00066 1.97526 A20 1.90621 0.00004 0.00063 0.00028 0.00090 1.90711 A21 1.93117 0.00002 0.00106 -0.00021 0.00085 1.93203 A22 1.88316 -0.00007 -0.00056 -0.00047 -0.00103 1.88213 A23 1.89751 -0.00003 -0.00121 0.00012 -0.00108 1.89643 A24 1.86609 0.00003 0.00113 -0.00006 0.00106 1.86715 A25 1.92587 -0.00004 0.00090 -0.00065 0.00024 1.92611 A26 1.84658 -0.00001 -0.00337 0.00137 -0.00200 1.84459 A27 1.93799 0.00004 0.00053 -0.00054 -0.00002 1.93797 A28 1.90857 0.00010 -0.00084 0.00163 0.00078 1.90935 A29 1.93871 -0.00006 0.00206 -0.00146 0.00060 1.93931 A30 1.90359 -0.00004 0.00044 -0.00015 0.00029 1.90388 A31 1.97339 -0.00005 -0.00184 0.00044 -0.00141 1.97198 A32 1.92845 0.00003 0.00196 -0.00028 0.00168 1.93013 A33 1.90900 0.00006 -0.00081 0.00049 -0.00031 1.90869 A34 1.90065 -0.00001 -0.00112 0.00014 -0.00097 1.89967 A35 1.88943 -0.00006 0.00092 -0.00095 -0.00003 1.88939 A36 1.85905 0.00003 0.00104 0.00012 0.00116 1.86021 A37 1.88366 -0.00012 0.00143 0.00005 0.00148 1.88514 A38 1.92926 -0.00001 0.00097 -0.00027 0.00071 1.92997 A39 1.93353 -0.00002 -0.00034 -0.00030 -0.00064 1.93289 A40 1.93766 -0.00014 0.00085 -0.00091 -0.00006 1.93760 A41 1.89143 0.00002 0.00142 -0.00028 0.00114 1.89256 A42 1.89013 0.00010 0.00053 0.00062 0.00115 1.89128 A43 1.88018 0.00005 -0.00350 0.00121 -0.00230 1.87788 D1 -0.95681 -0.00000 -0.00439 0.00107 -0.00332 -0.96014 D2 1.14903 0.00000 -0.00412 0.00065 -0.00347 1.14556 D3 -3.09484 -0.00000 -0.00356 0.00043 -0.00313 -3.09797 D4 1.15411 -0.00001 -0.00369 0.00045 -0.00324 1.15087 D5 -3.02323 -0.00001 -0.00342 0.00004 -0.00338 -3.02661 D6 -0.98392 -0.00001 -0.00286 -0.00018 -0.00304 -0.98696 D7 -3.08528 -0.00002 -0.00288 0.00006 -0.00282 -3.08810 D8 -0.97943 -0.00002 -0.00261 -0.00035 -0.00296 -0.98240 D9 1.05988 -0.00002 -0.00205 -0.00057 -0.00262 1.05725 D10 0.94982 -0.00001 0.00222 -0.00020 0.00202 0.95183 D11 3.08510 -0.00003 0.00090 0.00009 0.00099 3.08609 D12 -1.15700 0.00005 0.00284 0.00037 0.00321 -1.15379 D13 -1.16144 -0.00000 0.00185 0.00029 0.00213 -1.15931 D14 0.97384 -0.00003 0.00053 0.00058 0.00111 0.97495 D15 3.01494 0.00006 0.00246 0.00086 0.00332 3.01826 D16 3.08648 -0.00002 0.00021 0.00059 0.00079 3.08727 D17 -1.06143 -0.00004 -0.00111 0.00088 -0.00023 -1.06166 D18 0.97966 0.00004 0.00082 0.00116 0.00198 0.98165 D19 0.95482 -0.00002 0.00271 -0.00077 0.00194 0.95675 D20 -1.16020 0.00000 0.00345 -0.00067 0.00278 -1.15742 D21 3.08011 0.00001 0.00283 -0.00035 0.00248 3.08258 D22 -1.15126 -0.00001 0.00267 -0.00035 0.00233 -1.14894 D23 3.01690 0.00001 0.00342 -0.00024 0.00317 3.02008 D24 0.97403 0.00001 0.00279 0.00007 0.00287 0.97689 D25 3.09266 -0.00000 0.00225 -0.00016 0.00208 3.09474 D26 0.97764 0.00002 0.00299 -0.00006 0.00293 0.98057 D27 -1.06524 0.00002 0.00237 0.00025 0.00262 -1.06261 D28 -0.94881 -0.00001 0.00121 -0.00045 0.00076 -0.94804 D29 1.14975 -0.00006 0.00031 -0.00065 -0.00034 1.14941 D30 -3.08385 0.00001 0.00269 -0.00068 0.00201 -3.08183 D31 1.16572 -0.00000 0.00078 -0.00062 0.00015 1.16587 D32 -3.01892 -0.00006 -0.00013 -0.00082 -0.00095 -3.01986 D33 -0.96932 0.00001 0.00225 -0.00085 0.00140 -0.96792 D34 -3.08318 0.00002 0.00226 -0.00088 0.00139 -3.08179 D35 -0.98462 -0.00004 0.00136 -0.00107 0.00029 -0.98434 D36 1.06497 0.00003 0.00374 -0.00110 0.00263 1.06760 D37 0.91353 0.00005 -0.00132 0.00062 -0.00070 0.91283 D38 -1.14911 -0.00005 0.00114 -0.00175 -0.00061 -1.14972 D39 3.07102 -0.00002 0.00232 -0.00210 0.00022 3.07125 D40 -1.19811 0.00004 -0.00111 0.00040 -0.00071 -1.19881 D41 3.02245 -0.00006 0.00136 -0.00198 -0.00062 3.02183 D42 0.95939 -0.00003 0.00254 -0.00232 0.00022 0.95961 D43 3.06721 0.00006 -0.00151 0.00065 -0.00085 3.06636 D44 1.00457 -0.00004 0.00096 -0.00172 -0.00076 1.00381 D45 -1.05848 -0.00001 0.00213 -0.00206 0.00007 -1.05841 D46 -0.91381 -0.00003 -0.00048 -0.00033 -0.00081 -0.91462 D47 -3.06454 -0.00003 -0.00091 -0.00038 -0.00129 -3.06583 D48 1.20409 -0.00002 -0.00205 -0.00009 -0.00213 1.20196 D49 1.11041 -0.00000 -0.00454 0.00191 -0.00263 1.10778 D50 -1.04033 0.00000 -0.00497 0.00186 -0.00311 -1.04344 D51 -3.05488 0.00001 -0.00610 0.00215 -0.00395 -3.05883 D52 -3.07089 -0.00002 -0.00323 0.00186 -0.00138 -3.07227 D53 1.06156 -0.00002 -0.00366 0.00181 -0.00186 1.05971 D54 -0.95299 -0.00001 -0.00480 0.00210 -0.00270 -0.95569 D55 -2.85704 -0.00068 -0.03918 -0.00375 -0.04293 -2.89997 D56 1.35202 -0.00069 -0.03793 -0.00458 -0.04251 1.30950 D57 -0.77120 -0.00065 -0.04021 -0.00370 -0.04391 -0.81511 D58 1.02928 -0.00005 -0.02241 0.00272 -0.01969 1.00959 D59 3.12619 -0.00004 -0.02022 0.00200 -0.01822 3.10797 D60 -1.06870 -0.00008 -0.02429 0.00272 -0.02157 -1.09027 D61 -3.10377 -0.00011 -0.01942 0.00046 -0.01896 -3.12273 D62 -1.00687 -0.00010 -0.01722 -0.00027 -0.01749 -1.02436 D63 1.08143 -0.00014 -0.02129 0.00045 -0.02084 1.06059 D64 -0.99894 -0.00004 -0.01888 0.00146 -0.01743 -1.01637 D65 1.09796 -0.00003 -0.01669 0.00074 -0.01595 1.08201 D66 -3.09692 -0.00007 -0.02076 0.00146 -0.01930 -3.11623 Item Value Threshold Converged? Maximum Force 0.002471 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.054574 0.001800 NO RMS Displacement 0.008423 0.001200 NO Predicted change in Energy=-4.690040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040416 0.007320 0.021431 2 6 0 -0.022135 -0.025364 1.553508 3 6 0 1.413426 -0.015571 2.090260 4 6 0 2.208844 1.174921 1.541606 5 6 0 2.199304 1.252830 0.008004 6 6 0 0.753450 1.200041 -0.522478 7 1 0 0.778866 1.178761 -1.617285 8 1 0 0.249604 2.131423 -0.239305 9 8 0 2.928143 0.073504 -0.451895 10 1 0 3.134026 0.195746 -1.387029 11 6 0 2.918665 2.505873 -0.481117 12 1 0 3.946327 2.524889 -0.116512 13 1 0 2.938802 2.539342 -1.575381 14 1 0 2.412950 3.409321 -0.132335 15 1 0 1.779037 2.105451 1.927495 16 1 0 3.247232 1.136700 1.883618 17 1 0 1.913007 -0.947715 1.808921 18 1 0 1.408957 0.021394 3.183777 19 1 0 -0.559025 0.849843 1.940454 20 1 0 -0.556206 -0.907592 1.919233 21 1 0 0.390196 -0.921201 -0.365943 22 1 0 -1.070204 0.054782 -0.345116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532535 0.000000 3 C 2.528682 1.532656 0.000000 4 C 2.955232 2.533396 1.533292 0.000000 5 C 2.562776 2.992850 2.561686 1.535609 0.000000 6 C 1.532528 2.532363 2.956295 2.525717 1.541003 7 H 2.174601 3.485032 3.946516 3.467485 2.159791 8 H 2.159608 2.817756 3.375047 2.815167 2.152770 9 O 3.006785 3.568691 2.960550 2.388421 1.460659 10 H 3.477980 4.319375 3.885443 3.223608 1.984251 11 C 3.905314 4.381228 3.903256 2.523229 1.525397 12 H 4.717128 5.004143 4.211813 2.755107 2.164654 13 H 4.223349 5.013463 4.721364 3.479955 2.170041 14 H 4.197173 4.535280 4.203435 2.799336 2.171588 15 H 3.368329 2.815041 2.158448 1.095231 2.141969 16 H 3.943585 3.485416 2.175609 1.093929 2.151642 17 H 2.814795 2.158875 1.094361 2.159759 2.857912 18 H 3.478694 2.169789 1.094150 2.160363 3.496658 19 H 2.159039 1.097253 2.159154 2.815290 3.391922 20 H 2.169045 1.094218 2.168964 3.482092 3.989117 21 H 1.094365 2.157969 2.810711 3.367484 2.852914 22 H 1.094108 2.170171 3.479141 3.945451 3.499956 6 7 8 9 10 6 C 0.000000 7 H 1.095310 0.000000 8 H 1.096139 1.756847 0.000000 9 O 2.450175 2.683118 3.384494 0.000000 10 H 2.724555 2.562444 3.658416 0.965302 0.000000 11 C 2.528847 2.762398 2.706025 2.432563 2.490731 12 H 3.480588 3.754622 3.719631 2.675531 2.774698 13 H 2.770938 2.553088 3.030393 2.709741 2.359244 14 H 2.790533 3.138584 2.514863 3.390461 3.524383 15 H 2.806058 3.797969 2.652332 3.333279 4.058206 16 H 3.465870 4.283798 3.805529 2.585889 3.405193 17 H 3.375329 4.188922 4.055025 2.680424 3.607283 18 H 3.944011 4.978626 4.184951 3.940654 4.888613 19 H 2.812696 3.815186 2.654746 4.299578 5.013842 20 H 3.481273 4.317667 3.813689 4.327295 5.076075 21 H 2.157805 2.475230 3.058482 2.727270 3.133495 22 H 2.160737 2.510140 2.462828 3.999816 4.333706 11 12 13 14 15 11 C 0.000000 12 H 1.090590 0.000000 13 H 1.094961 1.773024 0.000000 14 H 1.092527 1.770231 1.765153 0.000000 15 H 2.694532 3.008494 3.715300 2.518893 0.000000 16 H 2.752192 2.533046 3.745291 3.150381 1.759545 17 H 4.264140 4.461015 4.966419 4.796059 3.058403 18 H 4.677959 4.857740 5.597327 4.845890 2.461401 19 H 4.549809 5.228296 5.239302 4.436216 2.653913 20 H 5.430299 6.016559 6.025675 5.626772 3.812067 21 H 4.260429 4.958207 4.464694 4.785345 4.043434 22 H 4.683739 5.596362 4.874291 4.840513 4.181886 16 17 18 19 20 16 H 0.000000 17 H 2.475988 0.000000 18 H 2.512683 1.755980 0.000000 19 H 3.817474 3.059323 2.470857 0.000000 20 H 4.318164 2.472002 2.514747 1.757565 0.000000 21 H 4.178293 2.655125 3.811413 3.058934 2.473437 22 H 4.977755 3.813715 4.312822 2.473308 2.513490 21 22 21 H 0.000000 22 H 1.756629 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313682 1.272218 0.138050 2 6 0 2.082000 0.008292 -0.263002 3 6 0 1.330141 -1.256248 0.166741 4 6 0 -0.102474 -1.269435 -0.379540 5 6 0 -0.900387 -0.009470 -0.013595 6 6 0 -0.116582 1.256032 -0.412153 7 1 0 -0.670460 2.137278 -0.071086 8 1 0 -0.085561 1.310258 -1.506510 9 8 0 -1.054499 -0.047452 1.438415 10 1 0 -1.728145 0.598818 1.684066 11 6 0 -2.280843 -0.027892 -0.662314 12 1 0 -2.834886 -0.917110 -0.359469 13 1 0 -2.858143 0.855724 -0.370961 14 1 0 -2.201753 -0.026160 -1.751974 15 1 0 -0.072090 -1.341815 -1.471954 16 1 0 -0.646706 -2.146103 -0.016298 17 1 0 1.303432 -1.309519 1.259478 18 1 0 1.860708 -2.148544 -0.178905 19 1 0 2.216330 -0.003165 -1.351941 20 1 0 3.084102 0.019657 0.176289 21 1 0 1.280982 1.345341 1.229480 22 1 0 1.834958 2.163979 -0.222652 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0912206 1.7231045 1.4929961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.6714252727 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.28D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000209 -0.000372 0.000066 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6386043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1444 679. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1451 694. Error on total polarization charges = 0.01497 SCF Done: E(RB3LYP) = -350.527478940 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000027667 0.000143759 -0.000066388 2 6 -0.000035169 -0.000125871 0.000042850 3 6 0.000029591 0.000115002 0.000010426 4 6 -0.000197015 -0.000312025 -0.000644857 5 6 0.000715124 -0.003932141 -0.000708959 6 6 0.000692395 0.000008649 0.000089608 7 1 -0.000088824 -0.000017925 0.000062219 8 1 0.000206795 -0.000013273 -0.000014927 9 8 -0.000764151 0.003798740 0.001567814 10 1 -0.001085660 -0.000148315 -0.000027327 11 6 -0.000783291 0.000729583 -0.000926337 12 1 0.001117642 -0.000004267 0.000342601 13 1 0.000151197 -0.000136568 0.000267532 14 1 -0.000035678 -0.000226883 0.000102052 15 1 0.000045919 0.000026323 -0.000068874 16 1 -0.000069732 0.000001585 0.000031648 17 1 -0.000013392 0.000022861 0.000038247 18 1 0.000074549 0.000007755 -0.000076827 19 1 -0.000007593 -0.000040663 0.000020119 20 1 0.000000983 0.000103297 -0.000013034 21 1 -0.000013630 0.000023058 -0.000014795 22 1 0.000087607 -0.000022680 -0.000012789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003932141 RMS 0.000777519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004356590 RMS 0.000426000 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -6.51D-05 DEPred=-4.69D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 1.4270D+00 2.8703D-01 Trust test= 1.39D+00 RLast= 9.57D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00404 0.00476 0.00494 0.00574 0.01826 Eigenvalues --- 0.02021 0.02594 0.03581 0.03801 0.04082 Eigenvalues --- 0.04135 0.04737 0.04810 0.04994 0.05422 Eigenvalues --- 0.05748 0.06304 0.06613 0.06678 0.07242 Eigenvalues --- 0.08026 0.08061 0.08100 0.08148 0.08317 Eigenvalues --- 0.08399 0.08566 0.08636 0.12055 0.12221 Eigenvalues --- 0.14251 0.15212 0.15908 0.16016 0.16110 Eigenvalues --- 0.16846 0.17710 0.20702 0.24508 0.27482 Eigenvalues --- 0.27707 0.28134 0.28897 0.29057 0.31904 Eigenvalues --- 0.31906 0.31928 0.31931 0.31946 0.31963 Eigenvalues --- 0.31964 0.32007 0.32008 0.32444 0.34785 Eigenvalues --- 0.34885 0.40209 0.49765 0.54048 0.98130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.00091299D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.32198 -2.00000 0.68768 -0.00966 Iteration 1 RMS(Cart)= 0.01154707 RMS(Int)= 0.00031965 Iteration 2 RMS(Cart)= 0.00031667 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89607 -0.00003 0.00005 -0.00003 0.00002 2.89609 R2 2.89606 -0.00013 0.00034 -0.00020 0.00014 2.89619 R3 2.06805 -0.00002 -0.00021 0.00010 -0.00011 2.06794 R4 2.06756 -0.00008 0.00014 -0.00007 0.00008 2.06764 R5 2.89630 -0.00003 0.00011 -0.00004 0.00007 2.89637 R6 2.07351 -0.00002 -0.00004 0.00005 0.00000 2.07351 R7 2.06777 -0.00009 0.00012 -0.00005 0.00007 2.06784 R8 2.89750 -0.00012 0.00026 -0.00020 0.00006 2.89757 R9 2.06804 -0.00003 -0.00019 -0.00002 -0.00021 2.06783 R10 2.06764 -0.00008 0.00010 -0.00004 0.00006 2.06770 R11 2.90188 -0.00063 0.00203 0.00031 0.00234 2.90422 R12 2.06969 -0.00002 -0.00039 -0.00011 -0.00050 2.06919 R13 2.06723 -0.00006 -0.00002 0.00003 0.00001 2.06723 R14 2.91207 -0.00076 0.00334 0.00070 0.00404 2.91611 R15 2.76025 -0.00436 0.00217 -0.00410 -0.00194 2.75831 R16 2.88258 0.00058 0.00126 0.00182 0.00308 2.88567 R17 2.06983 -0.00006 0.00002 0.00008 0.00010 2.06994 R18 2.07140 -0.00011 -0.00041 -0.00018 -0.00058 2.07082 R19 1.82416 -0.00022 0.00006 -0.00067 -0.00061 1.82354 R20 2.06092 0.00117 -0.00205 0.00019 -0.00186 2.05906 R21 2.06918 -0.00027 0.00049 -0.00009 0.00040 2.06958 R22 2.06458 -0.00014 0.00024 -0.00000 0.00024 2.06481 A1 1.94467 -0.00008 -0.00078 -0.00048 -0.00127 1.94340 A2 1.90824 0.00006 0.00002 0.00027 0.00029 1.90853 A3 1.92524 0.00002 -0.00052 -0.00011 -0.00063 1.92461 A4 1.90802 -0.00002 0.00028 0.00036 0.00064 1.90866 A5 1.91229 0.00004 0.00069 -0.00003 0.00066 1.91295 A6 1.86353 -0.00003 0.00036 0.00002 0.00039 1.86392 A7 1.94029 -0.00012 0.00060 -0.00009 0.00051 1.94080 A8 1.90678 0.00002 -0.00059 0.00001 -0.00057 1.90621 A9 1.92357 0.00006 0.00016 -0.00000 0.00016 1.92373 A10 1.90679 0.00000 -0.00021 0.00006 -0.00015 1.90664 A11 1.92332 0.00008 -0.00034 -0.00007 -0.00041 1.92291 A12 1.86128 -0.00004 0.00036 0.00009 0.00045 1.86172 A13 1.94502 -0.00010 -0.00004 -0.00008 -0.00011 1.94491 A14 1.90934 0.00006 -0.00019 0.00006 -0.00013 1.90921 A15 1.92452 0.00004 -0.00076 -0.00011 -0.00087 1.92366 A16 1.90978 0.00002 -0.00044 -0.00012 -0.00056 1.90922 A17 1.91082 0.00001 0.00092 0.00009 0.00102 1.91183 A18 1.86249 -0.00003 0.00053 0.00016 0.00068 1.86317 A19 1.97526 0.00011 -0.00033 -0.00018 -0.00051 1.97475 A20 1.90711 0.00000 0.00088 0.00038 0.00125 1.90837 A21 1.93203 -0.00005 0.00061 -0.00002 0.00058 1.93261 A22 1.88213 -0.00007 -0.00103 -0.00011 -0.00114 1.88099 A23 1.89643 -0.00002 -0.00090 -0.00023 -0.00113 1.89530 A24 1.86715 0.00001 0.00080 0.00019 0.00098 1.86814 A25 1.92611 0.00006 0.00003 -0.00047 -0.00043 1.92568 A26 1.84459 -0.00002 -0.00131 0.00009 -0.00123 1.84336 A27 1.93797 0.00008 -0.00017 -0.00066 -0.00083 1.93714 A28 1.90935 0.00008 0.00123 0.00152 0.00276 1.91211 A29 1.93931 -0.00009 0.00006 -0.00108 -0.00102 1.93829 A30 1.90388 -0.00011 0.00012 0.00072 0.00084 1.90472 A31 1.97198 0.00015 -0.00089 -0.00058 -0.00148 1.97050 A32 1.93013 -0.00010 0.00128 0.00017 0.00145 1.93157 A33 1.90869 0.00007 -0.00012 0.00034 0.00021 1.90890 A34 1.89967 0.00002 -0.00077 -0.00000 -0.00077 1.89890 A35 1.88939 -0.00016 -0.00036 -0.00012 -0.00047 1.88892 A36 1.86021 0.00002 0.00093 0.00024 0.00117 1.86139 A37 1.88514 -0.00066 0.00140 0.00045 0.00185 1.88700 A38 1.92997 0.00002 0.00055 -0.00045 0.00010 1.93007 A39 1.93289 0.00001 -0.00063 -0.00057 -0.00120 1.93169 A40 1.93760 -0.00026 -0.00038 0.00013 -0.00025 1.93735 A41 1.89256 -0.00006 0.00082 0.00004 0.00087 1.89343 A42 1.89128 0.00010 0.00118 0.00061 0.00179 1.89307 A43 1.87788 0.00019 -0.00154 0.00028 -0.00126 1.87662 D1 -0.96014 0.00007 -0.00225 -0.00112 -0.00337 -0.96351 D2 1.14556 0.00002 -0.00251 -0.00109 -0.00361 1.14195 D3 -3.09797 0.00001 -0.00234 -0.00098 -0.00331 -3.10129 D4 1.15087 0.00004 -0.00239 -0.00081 -0.00319 1.14768 D5 -3.02661 -0.00001 -0.00265 -0.00078 -0.00343 -3.03004 D6 -0.98696 -0.00002 -0.00248 -0.00066 -0.00314 -0.99010 D7 -3.08810 0.00006 -0.00223 -0.00068 -0.00292 -3.09101 D8 -0.98240 0.00001 -0.00250 -0.00065 -0.00315 -0.98555 D9 1.05725 -0.00000 -0.00232 -0.00054 -0.00286 1.05439 D10 0.95183 -0.00001 0.00139 0.00166 0.00304 0.95488 D11 3.08609 0.00005 0.00070 0.00136 0.00206 3.08815 D12 -1.15379 0.00005 0.00251 0.00196 0.00447 -1.14932 D13 -1.15931 -0.00003 0.00168 0.00139 0.00307 -1.15623 D14 0.97495 0.00003 0.00099 0.00109 0.00209 0.97704 D15 3.01826 0.00003 0.00281 0.00169 0.00450 3.02275 D16 3.08727 -0.00001 0.00069 0.00117 0.00186 3.08913 D17 -1.06166 0.00005 -0.00000 0.00087 0.00087 -1.06078 D18 0.98165 0.00005 0.00181 0.00147 0.00329 0.98493 D19 0.95675 -0.00005 0.00121 0.00035 0.00156 0.95831 D20 -1.15742 -0.00004 0.00191 0.00051 0.00242 -1.15500 D21 3.08258 -0.00007 0.00182 0.00035 0.00217 3.08475 D22 -1.14894 -0.00000 0.00169 0.00035 0.00204 -1.14690 D23 3.02008 0.00000 0.00240 0.00051 0.00290 3.02298 D24 0.97689 -0.00002 0.00231 0.00034 0.00266 0.97955 D25 3.09474 0.00000 0.00158 0.00024 0.00182 3.09657 D26 0.98057 0.00000 0.00228 0.00040 0.00268 0.98325 D27 -1.06261 -0.00002 0.00220 0.00024 0.00244 -1.06018 D28 -0.94804 -0.00003 0.00069 -0.00014 0.00055 -0.94750 D29 1.14941 -0.00003 -0.00022 -0.00014 -0.00036 1.14905 D30 -3.08183 -0.00005 0.00164 0.00031 0.00195 -3.07988 D31 1.16587 -0.00001 0.00014 -0.00020 -0.00006 1.16581 D32 -3.01986 -0.00001 -0.00077 -0.00020 -0.00097 -3.02083 D33 -0.96792 -0.00003 0.00109 0.00025 0.00134 -0.96658 D34 -3.08179 -0.00002 0.00105 -0.00003 0.00102 -3.08077 D35 -0.98434 -0.00003 0.00013 -0.00002 0.00011 -0.98423 D36 1.06760 -0.00005 0.00200 0.00043 0.00243 1.07003 D37 0.91283 0.00003 -0.00068 0.00071 0.00002 0.91285 D38 -1.14972 -0.00008 -0.00142 -0.00090 -0.00232 -1.15204 D39 3.07125 0.00001 -0.00070 -0.00147 -0.00216 3.06908 D40 -1.19881 -0.00000 -0.00086 0.00042 -0.00044 -1.19925 D41 3.02183 -0.00011 -0.00159 -0.00119 -0.00278 3.01905 D42 0.95961 -0.00002 -0.00087 -0.00175 -0.00263 0.95698 D43 3.06636 0.00003 -0.00079 0.00038 -0.00041 3.06595 D44 1.00381 -0.00008 -0.00152 -0.00123 -0.00275 1.00106 D45 -1.05841 0.00002 -0.00080 -0.00179 -0.00259 -1.06100 D46 -0.91462 -0.00001 -0.00048 -0.00149 -0.00196 -0.91659 D47 -3.06583 0.00001 -0.00095 -0.00130 -0.00225 -3.06808 D48 1.20196 0.00007 -0.00145 -0.00152 -0.00297 1.19898 D49 1.10778 0.00005 -0.00132 -0.00076 -0.00209 1.10569 D50 -1.04344 0.00007 -0.00180 -0.00057 -0.00237 -1.04580 D51 -3.05883 0.00012 -0.00230 -0.00080 -0.00310 -3.06193 D52 -3.07227 -0.00009 -0.00033 0.00045 0.00012 -3.07215 D53 1.05971 -0.00007 -0.00080 0.00064 -0.00017 1.05954 D54 -0.95569 -0.00002 -0.00131 0.00041 -0.00090 -0.95658 D55 -2.89997 -0.00056 -0.03914 -0.02650 -0.06564 -2.96562 D56 1.30950 -0.00066 -0.03909 -0.02679 -0.06587 1.24364 D57 -0.81511 -0.00053 -0.04001 -0.02686 -0.06687 -0.88198 D58 1.00959 -0.00004 -0.01634 -0.00596 -0.02230 0.98730 D59 3.10797 -0.00010 -0.01536 -0.00657 -0.02193 3.08604 D60 -1.09027 -0.00002 -0.01794 -0.00651 -0.02445 -1.11472 D61 -3.12273 0.00002 -0.01637 -0.00780 -0.02417 3.13628 D62 -1.02436 -0.00003 -0.01539 -0.00841 -0.02380 -1.04816 D63 1.06059 0.00005 -0.01797 -0.00835 -0.02632 1.03426 D64 -1.01637 -0.00001 -0.01472 -0.00611 -0.02083 -1.03720 D65 1.08201 -0.00006 -0.01374 -0.00673 -0.02047 1.06154 D66 -3.11623 0.00002 -0.01632 -0.00667 -0.02299 -3.13922 Item Value Threshold Converged? Maximum Force 0.004357 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.085165 0.001800 NO RMS Displacement 0.011548 0.001200 NO Predicted change in Energy=-4.788683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037121 0.006744 0.019761 2 6 0 -0.019880 -0.025104 1.551879 3 6 0 1.415091 -0.016088 2.090331 4 6 0 2.211270 1.174820 1.543590 5 6 0 2.202347 1.253933 0.008807 6 6 0 0.754453 1.201878 -0.522390 7 1 0 0.780594 1.183729 -1.617292 8 1 0 0.250544 2.131795 -0.235730 9 8 0 2.933554 0.076758 -0.449589 10 1 0 3.088959 0.170288 -1.397367 11 6 0 2.920615 2.510358 -0.478332 12 1 0 3.939937 2.542009 -0.094637 13 1 0 2.960600 2.533260 -1.572536 14 1 0 2.398806 3.412199 -0.149262 15 1 0 1.781960 2.105576 1.928745 16 1 0 3.249894 1.135648 1.884788 17 1 0 1.914925 -0.947647 1.807936 18 1 0 1.408396 0.019258 3.183921 19 1 0 -0.556290 0.851029 1.937395 20 1 0 -0.554779 -0.906750 1.917910 21 1 0 0.395984 -0.920762 -0.367094 22 1 0 -1.067012 0.051767 -0.346923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532546 0.000000 3 C 2.529170 1.532695 0.000000 4 C 2.956640 2.533361 1.533326 0.000000 5 C 2.563361 2.992541 2.562317 1.536847 0.000000 6 C 1.532600 2.531337 2.957397 2.528107 1.543139 7 H 2.175751 3.485065 3.948242 3.469595 2.161136 8 H 2.159599 2.814407 3.373445 2.815356 2.154060 9 O 3.008339 3.569177 2.960666 2.387509 1.459634 10 H 3.436186 4.289652 3.873061 3.229342 1.984362 11 C 3.906965 4.381419 3.904812 2.524877 1.527028 12 H 4.717801 4.998123 4.206280 2.746140 2.165423 13 H 4.231433 5.019010 4.722750 3.480963 2.170777 14 H 4.190398 4.534201 4.211487 2.811900 2.172946 15 H 3.370219 2.815751 2.159204 1.094969 2.142005 16 H 3.944264 3.485627 2.176062 1.093934 2.151895 17 H 2.814057 2.158731 1.094249 2.159297 2.857697 18 H 3.478734 2.169217 1.094182 2.161160 3.498018 19 H 2.158628 1.097254 2.159079 2.814127 3.389965 20 H 2.169196 1.094256 2.168731 3.481964 3.989357 21 H 1.094305 2.158148 2.809973 3.367112 2.851938 22 H 1.094148 2.169757 3.479317 3.947457 3.501493 6 7 8 9 10 6 C 0.000000 7 H 1.095364 0.000000 8 H 1.095830 1.757412 0.000000 9 O 2.453503 2.687778 3.386364 0.000000 10 H 2.698089 2.530608 3.640537 0.964977 0.000000 11 C 2.531070 2.763487 2.707664 2.433804 2.519700 12 H 3.482274 3.760964 3.714809 2.686310 2.836605 13 H 2.782529 2.564305 3.048382 2.701138 2.372930 14 H 2.780043 3.120865 2.502388 3.391360 3.541760 15 H 2.807224 3.798278 2.651580 3.331478 4.064063 16 H 3.467870 4.285361 3.805917 2.582758 3.424962 17 H 3.376029 4.190663 4.053356 2.680192 3.591949 18 H 3.944994 4.980138 4.182995 3.941042 4.882141 19 H 2.809214 3.812315 2.648361 4.298395 4.987172 20 H 3.480728 4.318677 3.810441 4.329066 5.042609 21 H 2.158291 2.477863 3.058842 2.727841 3.082851 22 H 2.161314 2.511737 2.464717 4.001961 4.288307 11 12 13 14 15 11 C 0.000000 12 H 1.089606 0.000000 13 H 1.095174 1.772954 0.000000 14 H 1.092652 1.770677 1.764612 0.000000 15 H 2.693400 2.990219 3.719016 2.530984 0.000000 16 H 2.753650 2.524308 3.740335 3.169289 1.759978 17 H 4.265704 4.460735 4.963642 4.803438 3.058503 18 H 4.680222 4.849939 5.599413 4.858299 2.463278 19 H 4.547304 5.215805 5.245763 4.432417 2.653559 20 H 5.431111 6.012217 6.031150 5.625850 3.812423 21 H 4.261305 4.962320 4.467731 4.778420 4.043579 22 H 4.686481 5.597722 4.886880 4.831508 4.184906 16 17 18 19 20 16 H 0.000000 17 H 2.475513 0.000000 18 H 2.514993 1.756363 0.000000 19 H 3.817173 3.059231 2.470963 0.000000 20 H 4.318336 2.472490 2.512834 1.757887 0.000000 21 H 4.176673 2.653047 3.810292 3.058879 2.474952 22 H 4.979057 3.812374 4.312257 2.473412 2.512092 21 22 21 H 0.000000 22 H 1.756866 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313302 1.272453 0.136972 2 6 0 2.080501 0.008239 -0.265355 3 6 0 1.330297 -1.256483 0.166879 4 6 0 -0.103072 -1.271353 -0.377475 5 6 0 -0.901225 -0.009948 -0.011813 6 6 0 -0.116650 1.256450 -0.414250 7 1 0 -0.671538 2.138005 -0.075454 8 1 0 -0.084992 1.306778 -1.508466 9 8 0 -1.054825 -0.049024 1.439191 10 1 0 -1.683861 0.637349 1.692939 11 6 0 -2.282763 -0.029190 -0.662041 12 1 0 -2.827748 -0.928682 -0.377181 13 1 0 -2.867713 0.843659 -0.353211 14 1 0 -2.203220 -0.003181 -1.751484 15 1 0 -0.075473 -1.344500 -1.469650 16 1 0 -0.647285 -2.146807 -0.011276 17 1 0 1.304469 -1.307957 1.259611 18 1 0 1.862150 -2.148207 -0.178368 19 1 0 2.211402 -0.003468 -1.354710 20 1 0 3.083821 0.019657 0.171238 21 1 0 1.280542 1.344799 1.228391 22 1 0 1.835706 2.163735 -0.223405 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0873084 1.7231842 1.4927866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.5981905126 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000337 -0.000542 0.000067 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6386043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1445 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 4.64D-15 for 1288 994. Error on total polarization charges = 0.01497 SCF Done: E(RB3LYP) = -350.527571960 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000092912 0.000304185 -0.000028217 2 6 -0.000004749 -0.000223423 0.000040425 3 6 -0.000056932 0.000249545 -0.000037108 4 6 -0.000203648 -0.000463785 -0.001452500 5 6 0.000181278 -0.003175603 -0.000503008 6 6 0.001808852 -0.000461032 0.000452120 7 1 -0.000241882 -0.000007529 0.000029700 8 1 0.000181585 0.000076233 -0.000090345 9 8 -0.001031852 0.003670116 0.001965004 10 1 -0.000872351 0.000098547 -0.000361261 11 6 -0.001813010 0.000095810 -0.001316170 12 1 0.001677850 0.000023887 0.000443674 13 1 0.000197194 -0.000128327 0.000446005 14 1 0.000113415 -0.000264617 0.000307708 15 1 0.000060716 0.000111606 0.000069837 16 1 -0.000098027 0.000022965 0.000125943 17 1 -0.000011449 -0.000022526 0.000091785 18 1 0.000172015 0.000044823 -0.000096236 19 1 -0.000045589 -0.000081515 0.000056525 20 1 -0.000015965 0.000135769 -0.000030534 21 1 -0.000033791 -0.000000422 -0.000043879 22 1 0.000129251 -0.000004707 -0.000069468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670116 RMS 0.000822739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004497796 RMS 0.000479524 Search for a local minimum. Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -9.30D-05 DEPred=-4.79D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.4270D+00 4.0603D-01 Trust test= 1.94D+00 RLast= 1.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00254 0.00473 0.00485 0.00587 0.01828 Eigenvalues --- 0.02015 0.02385 0.03596 0.03810 0.04048 Eigenvalues --- 0.04161 0.04739 0.04811 0.05027 0.05426 Eigenvalues --- 0.05754 0.06300 0.06615 0.06736 0.07232 Eigenvalues --- 0.08015 0.08065 0.08091 0.08145 0.08349 Eigenvalues --- 0.08560 0.08577 0.08668 0.12055 0.12210 Eigenvalues --- 0.14230 0.15320 0.15899 0.16016 0.16114 Eigenvalues --- 0.17101 0.17820 0.20698 0.24830 0.27480 Eigenvalues --- 0.27710 0.28104 0.28899 0.29081 0.31904 Eigenvalues --- 0.31906 0.31931 0.31932 0.31948 0.31963 Eigenvalues --- 0.31966 0.32004 0.32010 0.32457 0.34765 Eigenvalues --- 0.34885 0.39603 0.49087 0.53540 0.97258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.31386675D-04. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.26582 -1.14717 -0.11865 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01528989 RMS(Int)= 0.00063048 Iteration 2 RMS(Cart)= 0.00062730 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89609 -0.00007 0.00003 0.00000 0.00003 2.89612 R2 2.89619 -0.00021 0.00022 -0.00012 0.00010 2.89629 R3 2.06794 0.00000 -0.00017 0.00006 -0.00011 2.06783 R4 2.06764 -0.00010 0.00012 -0.00009 0.00003 2.06767 R5 2.89637 -0.00008 0.00010 -0.00004 0.00006 2.89644 R6 2.07351 -0.00002 0.00000 -0.00005 -0.00005 2.07346 R7 2.06784 -0.00011 0.00011 -0.00011 0.00000 2.06784 R8 2.89757 -0.00016 0.00011 -0.00013 -0.00001 2.89755 R9 2.06783 -0.00001 -0.00029 0.00004 -0.00025 2.06758 R10 2.06770 -0.00010 0.00009 -0.00008 0.00002 2.06772 R11 2.90422 -0.00116 0.00328 -0.00153 0.00175 2.90597 R12 2.06919 0.00010 -0.00067 0.00018 -0.00050 2.06870 R13 2.06723 -0.00006 0.00001 0.00003 0.00005 2.06728 R14 2.91611 -0.00160 0.00559 -0.00226 0.00333 2.91944 R15 2.75831 -0.00450 -0.00177 -0.00554 -0.00731 2.75100 R16 2.88567 -0.00010 0.00396 0.00046 0.00442 2.89009 R17 2.06994 -0.00003 0.00014 0.00013 0.00027 2.07021 R18 2.07082 -0.00004 -0.00078 0.00003 -0.00075 2.07007 R19 1.82354 0.00022 -0.00079 0.00040 -0.00039 1.82315 R20 2.05906 0.00173 -0.00270 0.00194 -0.00077 2.05829 R21 2.06958 -0.00044 0.00060 -0.00058 0.00002 2.06960 R22 2.06481 -0.00018 0.00035 -0.00030 0.00005 2.06486 A1 1.94340 -0.00013 -0.00173 0.00053 -0.00121 1.94219 A2 1.90853 0.00011 0.00039 -0.00021 0.00018 1.90871 A3 1.92461 0.00006 -0.00088 0.00051 -0.00037 1.92425 A4 1.90866 -0.00003 0.00087 -0.00016 0.00072 1.90938 A5 1.91295 0.00005 0.00090 -0.00023 0.00067 1.91362 A6 1.86392 -0.00005 0.00056 -0.00048 0.00008 1.86399 A7 1.94080 -0.00027 0.00074 -0.00040 0.00033 1.94113 A8 1.90621 0.00007 -0.00079 0.00018 -0.00061 1.90559 A9 1.92373 0.00010 0.00020 0.00009 0.00030 1.92403 A10 1.90664 0.00002 -0.00021 0.00010 -0.00010 1.90654 A11 1.92291 0.00018 -0.00058 0.00039 -0.00019 1.92272 A12 1.86172 -0.00009 0.00063 -0.00036 0.00027 1.86200 A13 1.94491 -0.00015 -0.00016 0.00032 0.00017 1.94507 A14 1.90921 0.00007 -0.00018 -0.00007 -0.00025 1.90896 A15 1.92366 0.00012 -0.00122 0.00060 -0.00062 1.92304 A16 1.90922 0.00005 -0.00077 0.00024 -0.00053 1.90869 A17 1.91183 -0.00003 0.00141 -0.00066 0.00075 1.91259 A18 1.86317 -0.00006 0.00096 -0.00047 0.00049 1.86366 A19 1.97475 0.00019 -0.00072 0.00081 0.00008 1.97483 A20 1.90837 -0.00005 0.00169 -0.00039 0.00131 1.90967 A21 1.93261 -0.00010 0.00084 -0.00062 0.00022 1.93283 A22 1.88099 -0.00002 -0.00157 0.00051 -0.00105 1.87994 A23 1.89530 -0.00000 -0.00156 0.00052 -0.00104 1.89426 A24 1.86814 -0.00002 0.00137 -0.00090 0.00047 1.86860 A25 1.92568 0.00012 -0.00052 -0.00019 -0.00071 1.92497 A26 1.84336 -0.00001 -0.00179 0.00100 -0.00078 1.84258 A27 1.93714 0.00008 -0.00105 -0.00040 -0.00145 1.93569 A28 1.91211 0.00001 0.00358 0.00048 0.00406 1.91617 A29 1.93829 -0.00005 -0.00122 -0.00049 -0.00171 1.93658 A30 1.90472 -0.00016 0.00109 -0.00033 0.00076 1.90548 A31 1.97050 0.00032 -0.00204 0.00123 -0.00081 1.96969 A32 1.93157 -0.00021 0.00203 -0.00093 0.00110 1.93267 A33 1.90890 0.00004 0.00023 -0.00003 0.00020 1.90910 A34 1.89890 0.00005 -0.00109 0.00101 -0.00008 1.89883 A35 1.88892 -0.00021 -0.00060 -0.00030 -0.00090 1.88802 A36 1.86139 -0.00000 0.00162 -0.00110 0.00053 1.86191 A37 1.88700 -0.00091 0.00252 -0.00020 0.00232 1.88932 A38 1.93007 0.00007 0.00021 -0.00048 -0.00028 1.92979 A39 1.93169 0.00007 -0.00159 0.00039 -0.00121 1.93048 A40 1.93735 -0.00028 -0.00032 0.00006 -0.00026 1.93709 A41 1.89343 -0.00015 0.00123 -0.00106 0.00018 1.89361 A42 1.89307 0.00004 0.00240 -0.00056 0.00184 1.89492 A43 1.87662 0.00027 -0.00187 0.00166 -0.00021 1.87641 D1 -0.96351 0.00014 -0.00466 0.00196 -0.00270 -0.96621 D2 1.14195 0.00004 -0.00498 0.00195 -0.00303 1.13893 D3 -3.10129 0.00003 -0.00457 0.00168 -0.00289 -3.10418 D4 1.14768 0.00010 -0.00443 0.00196 -0.00247 1.14521 D5 -3.03004 -0.00001 -0.00474 0.00195 -0.00279 -3.03284 D6 -0.99010 -0.00002 -0.00433 0.00168 -0.00265 -0.99276 D7 -3.09101 0.00014 -0.00403 0.00155 -0.00248 -3.09349 D8 -0.98555 0.00003 -0.00434 0.00154 -0.00281 -0.98836 D9 1.05439 0.00002 -0.00393 0.00127 -0.00267 1.05172 D10 0.95488 -0.00001 0.00409 -0.00121 0.00288 0.95776 D11 3.08815 0.00013 0.00272 0.00029 0.00301 3.09116 D12 -1.14932 0.00002 0.00604 -0.00162 0.00442 -1.14490 D13 -1.15623 -0.00004 0.00414 -0.00119 0.00295 -1.15328 D14 0.97704 0.00010 0.00277 0.00031 0.00308 0.98012 D15 3.02275 -0.00001 0.00609 -0.00159 0.00450 3.02725 D16 3.08913 0.00001 0.00245 -0.00038 0.00206 3.09119 D17 -1.06078 0.00015 0.00108 0.00112 0.00219 -1.05859 D18 0.98493 0.00004 0.00439 -0.00079 0.00360 0.98854 D19 0.95831 -0.00007 0.00220 -0.00137 0.00082 0.95913 D20 -1.15500 -0.00008 0.00339 -0.00184 0.00155 -1.15345 D21 3.08475 -0.00012 0.00304 -0.00157 0.00147 3.08622 D22 -1.14690 0.00001 0.00286 -0.00141 0.00145 -1.14545 D23 3.02298 -0.00001 0.00405 -0.00187 0.00218 3.02515 D24 0.97955 -0.00005 0.00370 -0.00161 0.00209 0.98164 D25 3.09657 0.00001 0.00256 -0.00126 0.00129 3.09786 D26 0.98325 -0.00001 0.00375 -0.00173 0.00202 0.98527 D27 -1.06018 -0.00005 0.00340 -0.00146 0.00193 -1.05824 D28 -0.94750 -0.00003 0.00078 0.00025 0.00103 -0.94646 D29 1.14905 0.00003 -0.00050 0.00116 0.00066 1.14971 D30 -3.07988 -0.00009 0.00271 -0.00055 0.00216 -3.07772 D31 1.16581 -0.00001 -0.00006 0.00053 0.00047 1.16628 D32 -3.02083 0.00005 -0.00134 0.00144 0.00010 -3.02073 D33 -0.96658 -0.00007 0.00186 -0.00026 0.00160 -0.96498 D34 -3.08077 -0.00007 0.00146 -0.00027 0.00118 -3.07959 D35 -0.98423 -0.00001 0.00018 0.00063 0.00081 -0.98341 D36 1.07003 -0.00013 0.00338 -0.00107 0.00231 1.07234 D37 0.91285 -0.00002 -0.00005 -0.00065 -0.00071 0.91215 D38 -1.15204 -0.00009 -0.00301 -0.00170 -0.00471 -1.15674 D39 3.06908 0.00006 -0.00271 -0.00169 -0.00440 3.06468 D40 -1.19925 -0.00006 -0.00064 -0.00103 -0.00167 -1.20092 D41 3.01905 -0.00013 -0.00359 -0.00208 -0.00567 3.01337 D42 0.95698 0.00002 -0.00330 -0.00207 -0.00537 0.95161 D43 3.06595 -0.00002 -0.00061 -0.00052 -0.00113 3.06482 D44 1.00106 -0.00009 -0.00357 -0.00156 -0.00513 0.99593 D45 -1.06100 0.00006 -0.00328 -0.00155 -0.00483 -1.06583 D46 -0.91659 0.00003 -0.00258 0.00112 -0.00146 -0.91805 D47 -3.06808 0.00005 -0.00300 0.00074 -0.00226 -3.07034 D48 1.19898 0.00014 -0.00402 0.00166 -0.00236 1.19662 D49 1.10569 0.00010 -0.00295 0.00250 -0.00045 1.10524 D50 -1.04580 0.00011 -0.00337 0.00212 -0.00124 -1.04705 D51 -3.06193 0.00020 -0.00439 0.00305 -0.00134 -3.06327 D52 -3.07215 -0.00012 -0.00002 0.00210 0.00208 -3.07007 D53 1.05954 -0.00011 -0.00043 0.00172 0.00129 1.06083 D54 -0.95658 -0.00002 -0.00145 0.00264 0.00119 -0.95539 D55 -2.96562 -0.00040 -0.08819 -0.00481 -0.09299 -3.05861 D56 1.24364 -0.00055 -0.08842 -0.00539 -0.09381 1.14983 D57 -0.88198 -0.00039 -0.08985 -0.00489 -0.09474 -0.97673 D58 0.98730 -0.00002 -0.03056 0.00480 -0.02577 0.96153 D59 3.08604 -0.00012 -0.02992 0.00341 -0.02652 3.05952 D60 -1.11472 0.00007 -0.03351 0.00578 -0.02773 -1.14246 D61 3.13628 0.00015 -0.03284 0.00392 -0.02892 3.10737 D62 -1.04816 0.00005 -0.03220 0.00254 -0.02966 -1.07783 D63 1.03426 0.00024 -0.03579 0.00491 -0.03088 1.00338 D64 -1.03720 0.00003 -0.02844 0.00400 -0.02444 -1.06164 D65 1.06154 -0.00007 -0.02780 0.00261 -0.02519 1.03635 D66 -3.13922 0.00012 -0.03139 0.00499 -0.02640 3.11756 Item Value Threshold Converged? Maximum Force 0.004498 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.120234 0.001800 NO RMS Displacement 0.015281 0.001200 NO Predicted change in Energy=-6.765954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032618 0.006042 0.017513 2 6 0 -0.017053 -0.025039 1.549681 3 6 0 1.417194 -0.016464 2.090165 4 6 0 2.214585 1.174346 1.545000 5 6 0 2.206853 1.254929 0.009359 6 6 0 0.757344 1.203233 -0.522588 7 1 0 0.783578 1.188400 -1.617679 8 1 0 0.253660 2.131804 -0.232701 9 8 0 2.941422 0.083913 -0.447130 10 1 0 3.025334 0.135089 -1.406881 11 6 0 2.922452 2.516964 -0.474533 12 1 0 3.931821 2.564250 -0.067969 13 1 0 2.987351 2.528142 -1.567737 14 1 0 2.381417 3.415480 -0.168107 15 1 0 1.786515 2.105618 1.929539 16 1 0 3.253299 1.133735 1.885841 17 1 0 1.917183 -0.947698 1.807495 18 1 0 1.408291 0.017935 3.183778 19 1 0 -0.553273 0.851909 1.933533 20 1 0 -0.552880 -0.906048 1.915889 21 1 0 0.402706 -0.920679 -0.368571 22 1 0 -1.062331 0.048836 -0.349985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532563 0.000000 3 C 2.529496 1.532729 0.000000 4 C 2.957714 2.533526 1.533319 0.000000 5 C 2.564180 2.992769 2.563153 1.537773 0.000000 6 C 1.532650 2.530344 2.957962 2.529685 1.544900 7 H 2.176695 3.485056 3.949845 3.471386 2.162728 8 H 2.159497 2.811075 3.371138 2.814636 2.154638 9 O 3.011124 3.570952 2.961623 2.384516 1.455765 10 H 3.375888 4.245352 3.852066 3.232796 1.982344 11 C 3.908871 4.381770 3.906627 2.526304 1.529367 12 H 4.718953 4.991474 4.200116 2.735398 2.166983 13 H 4.241960 5.026278 4.724475 3.481244 2.171976 14 H 4.181661 4.532176 4.219924 2.825818 2.174844 15 H 3.372434 2.817242 2.159961 1.094707 2.141833 16 H 3.944565 3.485822 2.176232 1.093959 2.151957 17 H 2.813429 2.158480 1.094116 2.158801 2.858106 18 H 3.478735 2.168807 1.094190 2.161710 3.499256 19 H 2.158172 1.097229 2.159015 2.813532 3.388682 20 H 2.169427 1.094256 2.168623 3.482020 3.990089 21 H 1.094248 2.158254 2.809301 3.366569 2.851499 22 H 1.094164 2.169515 3.479460 3.949167 3.503049 6 7 8 9 10 6 C 0.000000 7 H 1.095506 0.000000 8 H 1.095434 1.757553 0.000000 9 O 2.455355 2.691907 3.385838 0.000000 10 H 2.658323 2.485833 3.612167 0.964770 0.000000 11 C 2.532960 2.765257 2.707265 2.433279 2.559919 12 H 3.483726 3.769085 3.707158 2.697541 2.918087 13 H 2.796543 2.579539 3.067976 2.689261 2.398755 14 H 2.767183 3.100683 2.485829 3.389808 3.565130 15 H 2.808277 3.798675 2.650587 3.327109 4.068090 16 H 3.469171 4.286859 3.805547 2.577236 3.448373 17 H 3.376540 4.192826 4.051301 2.682652 3.568282 18 H 3.945353 4.981390 4.180185 3.941869 4.868542 19 H 2.806008 3.809397 2.642317 4.297705 4.947588 20 H 3.480220 4.319599 3.807294 4.332901 4.992833 21 H 2.158817 2.480634 3.059138 2.731383 3.011795 22 H 2.161861 2.512575 2.466646 4.005084 4.222969 11 12 13 14 15 11 C 0.000000 12 H 1.089200 0.000000 13 H 1.095185 1.772747 0.000000 14 H 1.092679 1.771545 1.764507 0.000000 15 H 2.690561 2.966938 3.721757 2.543573 0.000000 16 H 2.755748 2.514784 3.733938 3.191432 1.760091 17 H 4.268735 4.462053 4.961745 4.812052 3.058547 18 H 4.681994 4.840019 5.601024 4.870875 2.464669 19 H 4.544431 5.201365 5.254015 4.427324 2.654508 20 H 5.432224 6.007596 6.038423 5.623944 3.813541 21 H 4.263535 4.968878 4.473562 4.770509 4.044096 22 H 4.688887 5.598964 4.902020 4.819416 4.188378 16 17 18 19 20 16 H 0.000000 17 H 2.474613 0.000000 18 H 2.516686 1.756580 0.000000 19 H 3.817288 3.059024 2.471104 0.000000 20 H 4.318405 2.472792 2.511469 1.758046 0.000000 21 H 4.174790 2.651346 3.809381 3.058701 2.476312 22 H 4.980018 3.811208 4.311892 2.473565 2.511082 21 22 21 H 0.000000 22 H 1.756883 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313263 1.272454 0.134773 2 6 0 2.079051 0.007715 -0.268656 3 6 0 1.330466 -1.256776 0.167168 4 6 0 -0.104308 -1.273194 -0.373407 5 6 0 -0.902332 -0.010371 -0.008463 6 6 0 -0.116969 1.256104 -0.415849 7 1 0 -0.671987 2.138866 -0.079963 8 1 0 -0.085897 1.301731 -1.509891 9 8 0 -1.056847 -0.050297 1.438528 10 1 0 -1.618673 0.688119 1.702868 11 6 0 -2.284855 -0.030574 -0.662056 12 1 0 -2.819488 -0.942177 -0.398419 13 1 0 -2.879364 0.828353 -0.333063 14 1 0 -2.204028 0.023055 -1.750421 15 1 0 -0.080973 -1.348476 -1.465273 16 1 0 -0.647953 -2.147233 -0.002932 17 1 0 1.306932 -1.306190 1.259914 18 1 0 1.862638 -2.148361 -0.177970 19 1 0 2.205824 -0.004763 -1.358465 20 1 0 3.083900 0.019305 0.164403 21 1 0 1.281742 1.344822 1.226171 22 1 0 1.836209 2.163179 -0.226240 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0852135 1.7235876 1.4924859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.5943575858 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000625 -0.000701 0.000181 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6386043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1457 175. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1439. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1456 564. Error on total polarization charges = 0.01497 SCF Done: E(RB3LYP) = -350.527657467 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000126550 0.000403574 0.000029131 2 6 0.000033234 -0.000257044 0.000030299 3 6 -0.000135792 0.000346116 -0.000093971 4 6 -0.000225917 -0.000497806 -0.001977618 5 6 -0.000598109 -0.001391703 -0.000096823 6 6 0.002653030 -0.000871269 0.000737067 7 1 -0.000352184 -0.000006023 -0.000011266 8 1 0.000103185 0.000178278 -0.000148562 9 8 -0.000773015 0.002503905 0.001787086 10 1 -0.000579018 0.000261701 -0.000592170 11 6 -0.002544724 -0.000666454 -0.001470696 12 1 0.001902678 0.000052216 0.000465796 13 1 0.000173463 -0.000085661 0.000547120 14 1 0.000272381 -0.000208884 0.000501711 15 1 0.000060087 0.000192332 0.000222993 16 1 -0.000105977 0.000035698 0.000198316 17 1 0.000003183 -0.000078525 0.000123602 18 1 0.000239038 0.000078104 -0.000099398 19 1 -0.000085052 -0.000098688 0.000091996 20 1 -0.000026019 0.000140876 -0.000049394 21 1 -0.000047587 -0.000057181 -0.000078597 22 1 0.000159665 0.000026439 -0.000116621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653030 RMS 0.000780628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003282225 RMS 0.000446257 Search for a local minimum. Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -8.55D-05 DEPred=-6.77D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.4270D+00 5.5057D-01 Trust test= 1.26D+00 RLast= 1.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00473 0.00485 0.00596 0.01829 Eigenvalues --- 0.01997 0.02251 0.03603 0.03815 0.04059 Eigenvalues --- 0.04211 0.04740 0.04812 0.05055 0.05428 Eigenvalues --- 0.05757 0.06300 0.06619 0.06752 0.07216 Eigenvalues --- 0.08013 0.08067 0.08083 0.08137 0.08350 Eigenvalues --- 0.08557 0.08600 0.08796 0.12053 0.12205 Eigenvalues --- 0.14205 0.15402 0.15891 0.16016 0.16121 Eigenvalues --- 0.17123 0.17795 0.20692 0.25638 0.27477 Eigenvalues --- 0.27715 0.28092 0.28901 0.29083 0.31904 Eigenvalues --- 0.31906 0.31931 0.31936 0.31948 0.31963 Eigenvalues --- 0.31970 0.32001 0.32011 0.32460 0.34726 Eigenvalues --- 0.34876 0.38638 0.48021 0.52656 0.72766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-6.45444476D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.54709 -2.00000 1.45291 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00583244 RMS(Int)= 0.00012221 Iteration 2 RMS(Cart)= 0.00012541 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89612 -0.00010 -0.00002 -0.00005 -0.00007 2.89606 R2 2.89629 -0.00027 -0.00015 -0.00017 -0.00032 2.89597 R3 2.06783 0.00006 0.00011 0.00017 0.00027 2.06810 R4 2.06767 -0.00011 -0.00009 -0.00015 -0.00024 2.06743 R5 2.89644 -0.00013 -0.00007 -0.00008 -0.00016 2.89628 R6 2.07346 -0.00001 -0.00003 0.00003 -0.00000 2.07346 R7 2.06784 -0.00012 -0.00010 -0.00013 -0.00023 2.06761 R8 2.89755 -0.00019 -0.00010 -0.00034 -0.00044 2.89711 R9 2.06758 0.00004 0.00017 -0.00007 0.00009 2.06767 R10 2.06772 -0.00010 -0.00008 -0.00009 -0.00017 2.06755 R11 2.90597 -0.00145 -0.00244 -0.00004 -0.00249 2.90348 R12 2.06870 0.00022 0.00045 -0.00008 0.00037 2.06906 R13 2.06728 -0.00004 0.00001 0.00005 0.00006 2.06735 R14 2.91944 -0.00219 -0.00404 -0.00008 -0.00412 2.91532 R15 2.75100 -0.00328 -0.00119 -0.00737 -0.00856 2.74244 R16 2.89009 -0.00085 -0.00206 0.00304 0.00098 2.89107 R17 2.07021 0.00000 -0.00000 0.00031 0.00031 2.07051 R18 2.07007 0.00006 0.00044 -0.00040 0.00004 2.07011 R19 1.82315 0.00055 0.00068 -0.00052 0.00016 1.82331 R20 2.05829 0.00194 0.00228 0.00065 0.00293 2.06122 R21 2.06960 -0.00054 -0.00057 -0.00055 -0.00112 2.06848 R22 2.06486 -0.00017 -0.00031 -0.00003 -0.00035 2.06452 A1 1.94219 -0.00017 0.00118 -0.00068 0.00051 1.94269 A2 1.90871 0.00013 -0.00032 0.00024 -0.00008 1.90863 A3 1.92425 0.00009 0.00071 0.00012 0.00083 1.92508 A4 1.90938 -0.00002 -0.00054 0.00081 0.00027 1.90965 A5 1.91362 0.00003 -0.00059 -0.00013 -0.00072 1.91290 A6 1.86399 -0.00007 -0.00052 -0.00034 -0.00086 1.86313 A7 1.94113 -0.00038 -0.00057 -0.00028 -0.00084 1.94029 A8 1.90559 0.00011 0.00050 -0.00009 0.00040 1.90600 A9 1.92403 0.00013 -0.00006 0.00013 0.00006 1.92409 A10 1.90654 0.00003 0.00016 0.00018 0.00034 1.90688 A11 1.92272 0.00025 0.00048 0.00011 0.00059 1.92331 A12 1.86200 -0.00012 -0.00050 -0.00004 -0.00054 1.86145 A13 1.94507 -0.00017 0.00025 0.00033 0.00058 1.94565 A14 1.90896 0.00006 0.00005 -0.00016 -0.00011 1.90885 A15 1.92304 0.00018 0.00093 0.00003 0.00096 1.92400 A16 1.90869 0.00008 0.00052 -0.00025 0.00028 1.90897 A17 1.91259 -0.00008 -0.00106 -0.00006 -0.00112 1.91146 A18 1.86366 -0.00007 -0.00073 0.00010 -0.00063 1.86303 A19 1.97483 0.00022 0.00079 0.00067 0.00146 1.97629 A20 1.90967 -0.00009 -0.00111 0.00087 -0.00023 1.90944 A21 1.93283 -0.00014 -0.00073 -0.00049 -0.00121 1.93161 A22 1.87994 0.00004 0.00108 -0.00019 0.00089 1.88083 A23 1.89426 0.00002 0.00107 -0.00049 0.00059 1.89485 A24 1.86860 -0.00005 -0.00117 -0.00044 -0.00161 1.86700 A25 1.92497 0.00017 0.00024 -0.00035 -0.00010 1.92486 A26 1.84258 0.00002 0.00135 0.00014 0.00149 1.84407 A27 1.93569 0.00004 0.00041 -0.00130 -0.00089 1.93480 A28 1.91617 -0.00009 -0.00178 0.00299 0.00121 1.91738 A29 1.93658 0.00001 0.00054 -0.00147 -0.00092 1.93566 A30 1.90548 -0.00016 -0.00079 0.00015 -0.00064 1.90484 A31 1.96969 0.00044 0.00171 0.00050 0.00221 1.97190 A32 1.93267 -0.00028 -0.00150 -0.00010 -0.00160 1.93107 A33 1.90910 -0.00001 -0.00020 0.00033 0.00013 1.90923 A34 1.89883 0.00007 0.00107 0.00080 0.00187 1.90069 A35 1.88802 -0.00021 0.00019 -0.00111 -0.00092 1.88710 A36 1.86191 -0.00002 -0.00142 -0.00050 -0.00191 1.86000 A37 1.88932 -0.00094 -0.00142 0.00093 -0.00049 1.88882 A38 1.92979 0.00009 -0.00029 -0.00069 -0.00098 1.92881 A39 1.93048 0.00010 0.00108 -0.00068 0.00040 1.93088 A40 1.93709 -0.00021 0.00021 0.00019 0.00041 1.93750 A41 1.89361 -0.00021 -0.00116 -0.00065 -0.00181 1.89180 A42 1.89492 -0.00006 -0.00159 0.00066 -0.00093 1.89399 A43 1.87641 0.00028 0.00172 0.00122 0.00294 1.87935 D1 -0.96621 0.00018 0.00342 -0.00097 0.00245 -0.96377 D2 1.13893 0.00005 0.00358 -0.00098 0.00260 1.14153 D3 -3.10418 0.00004 0.00323 -0.00101 0.00222 -3.10196 D4 1.14521 0.00013 0.00329 -0.00023 0.00306 1.14827 D5 -3.03284 -0.00000 0.00346 -0.00024 0.00322 -3.02962 D6 -0.99276 -0.00001 0.00311 -0.00027 0.00284 -0.98992 D7 -3.09349 0.00019 0.00288 -0.00044 0.00245 -3.09105 D8 -0.98836 0.00005 0.00305 -0.00044 0.00260 -0.98575 D9 1.05172 0.00004 0.00270 -0.00048 0.00222 1.05395 D10 0.95776 -0.00000 -0.00285 0.00123 -0.00161 0.95614 D11 3.09116 0.00019 -0.00135 0.00255 0.00121 3.09236 D12 -1.14490 -0.00001 -0.00408 0.00208 -0.00200 -1.14690 D13 -1.15328 -0.00005 -0.00285 0.00083 -0.00202 -1.15530 D14 0.98012 0.00015 -0.00134 0.00215 0.00080 0.98092 D15 3.02725 -0.00005 -0.00408 0.00168 -0.00240 3.02485 D16 3.09119 0.00003 -0.00157 0.00085 -0.00072 3.09047 D17 -1.05859 0.00022 -0.00007 0.00216 0.00210 -1.05649 D18 0.98854 0.00002 -0.00280 0.00170 -0.00110 0.98743 D19 0.95913 -0.00006 -0.00181 0.00006 -0.00175 0.95739 D20 -1.15345 -0.00010 -0.00266 0.00027 -0.00239 -1.15584 D21 3.08622 -0.00015 -0.00235 0.00023 -0.00212 3.08410 D22 -1.14545 0.00003 -0.00217 0.00023 -0.00194 -1.14739 D23 3.02515 -0.00001 -0.00303 0.00044 -0.00259 3.02257 D24 0.98164 -0.00006 -0.00271 0.00040 -0.00231 0.97933 D25 3.09786 0.00001 -0.00194 0.00011 -0.00183 3.09603 D26 0.98527 -0.00002 -0.00280 0.00032 -0.00247 0.98280 D27 -1.05824 -0.00008 -0.00248 0.00028 -0.00220 -1.06044 D28 -0.94646 -0.00004 -0.00023 0.00113 0.00090 -0.94557 D29 1.14971 0.00009 0.00089 0.00193 0.00282 1.15253 D30 -3.07772 -0.00012 -0.00165 0.00164 -0.00001 -3.07773 D31 1.16628 -0.00001 0.00035 0.00097 0.00132 1.16760 D32 -3.02073 0.00012 0.00147 0.00177 0.00324 -3.01749 D33 -0.96498 -0.00009 -0.00107 0.00148 0.00041 -0.96457 D34 -3.07959 -0.00010 -0.00084 0.00091 0.00007 -3.07952 D35 -0.98341 0.00003 0.00028 0.00172 0.00200 -0.98142 D36 1.07234 -0.00018 -0.00226 0.00142 -0.00084 1.07151 D37 0.91215 -0.00006 -0.00042 -0.00163 -0.00205 0.91010 D38 -1.15674 -0.00006 0.00079 -0.00507 -0.00428 -1.16102 D39 3.06468 0.00009 0.00073 -0.00466 -0.00392 3.06076 D40 -1.20092 -0.00011 -0.00028 -0.00302 -0.00329 -1.20422 D41 3.01337 -0.00011 0.00094 -0.00646 -0.00553 3.00785 D42 0.95161 0.00005 0.00088 -0.00604 -0.00516 0.94645 D43 3.06482 -0.00008 -0.00003 -0.00215 -0.00218 3.06264 D44 0.99593 -0.00008 0.00119 -0.00560 -0.00441 0.99152 D45 -1.06583 0.00008 0.00113 -0.00518 -0.00405 -1.06988 D46 -0.91805 0.00006 0.00205 0.00024 0.00229 -0.91576 D47 -3.07034 0.00007 0.00203 -0.00056 0.00147 -3.06887 D48 1.19662 0.00018 0.00303 0.00020 0.00323 1.19986 D49 1.10524 0.00014 0.00279 0.00196 0.00474 1.10999 D50 -1.04705 0.00015 0.00276 0.00116 0.00392 -1.04313 D51 -3.06327 0.00025 0.00377 0.00192 0.00569 -3.05758 D52 -3.07007 -0.00012 0.00097 0.00316 0.00414 -3.06593 D53 1.06083 -0.00011 0.00095 0.00237 0.00332 1.06415 D54 -0.95539 -0.00000 0.00195 0.00313 0.00508 -0.95031 D55 -3.05861 -0.00018 0.04450 -0.08582 -0.04132 -3.09993 D56 1.14983 -0.00035 0.04438 -0.08704 -0.04267 1.10716 D57 -0.97673 -0.00020 0.04532 -0.08720 -0.04188 -1.01860 D58 0.96153 0.00003 0.01830 -0.01793 0.00037 0.96190 D59 3.05952 -0.00011 0.01736 -0.01963 -0.00227 3.05725 D60 -1.14246 0.00018 0.02036 -0.01843 0.00193 -1.14053 D61 3.10737 0.00028 0.01929 -0.02033 -0.00104 3.10633 D62 -1.07783 0.00014 0.01835 -0.02203 -0.00368 -1.08151 D63 1.00338 0.00043 0.02135 -0.02083 0.00052 1.00390 D64 -1.06164 0.00007 0.01690 -0.01744 -0.00054 -1.06218 D65 1.03635 -0.00007 0.01596 -0.01915 -0.00319 1.03317 D66 3.11756 0.00022 0.01896 -0.01794 0.00102 3.11858 Item Value Threshold Converged? Maximum Force 0.003282 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.053709 0.001800 NO RMS Displacement 0.005825 0.001200 NO Predicted change in Energy=-2.378285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030389 0.005575 0.016989 2 6 0 -0.016661 -0.025273 1.549144 3 6 0 1.417299 -0.015545 2.090135 4 6 0 2.215335 1.173945 1.543688 5 6 0 2.208952 1.254538 0.009361 6 6 0 0.762008 1.200967 -0.523058 7 1 0 0.787194 1.184638 -1.618316 8 1 0 0.258645 2.130606 -0.235965 9 8 0 2.945587 0.090432 -0.447055 10 1 0 2.996912 0.124317 -1.409947 11 6 0 2.921471 2.519689 -0.472572 12 1 0 3.931484 2.568816 -0.063674 13 1 0 2.990178 2.531263 -1.564944 14 1 0 2.378542 3.416372 -0.164780 15 1 0 1.788817 2.105873 1.928918 16 1 0 3.253562 1.132439 1.886012 17 1 0 1.917228 -0.947582 1.809823 18 1 0 1.409021 0.021184 3.183588 19 1 0 -0.554042 0.851121 1.932633 20 1 0 -0.552413 -0.906380 1.914858 21 1 0 0.403289 -0.922377 -0.368398 22 1 0 -1.059173 0.050077 -0.352527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532528 0.000000 3 C 2.528672 1.532647 0.000000 4 C 2.956210 2.533764 1.533086 0.000000 5 C 2.564101 2.993694 2.563093 1.536456 0.000000 6 C 1.532483 2.530616 2.956026 2.526724 1.542721 7 H 2.175512 3.484663 3.948428 3.469579 2.162317 8 H 2.159463 2.812512 3.370339 2.812651 2.152064 9 O 3.013133 3.573949 2.963820 2.381245 1.451237 10 H 3.348850 4.226136 3.842566 3.230564 1.978059 11 C 3.908186 4.381414 3.906074 2.524868 1.529886 12 H 4.719444 4.991826 4.199874 2.733943 2.167897 13 H 4.243281 5.027376 4.724382 3.479409 2.172274 14 H 4.179655 4.529840 4.217426 2.823823 2.175456 15 H 3.372868 2.818823 2.159730 1.094901 2.141492 16 H 3.943019 3.485417 2.175177 1.093994 2.151264 17 H 2.813534 2.158364 1.094165 2.158836 2.859388 18 H 3.478433 2.169363 1.094101 2.160618 3.498110 19 H 2.158438 1.097228 2.159191 2.815128 3.390554 20 H 2.169350 1.094133 2.168888 3.482234 3.990692 21 H 1.094392 2.158268 2.809794 3.366623 2.853432 22 H 1.094038 2.169992 3.479054 3.947293 3.501761 6 7 8 9 10 6 C 0.000000 7 H 1.095669 0.000000 8 H 1.095456 1.756449 0.000000 9 O 2.450935 2.688457 3.380314 0.000000 10 H 2.634491 2.459787 3.591871 0.964855 0.000000 11 C 2.530782 2.765905 2.701484 2.429511 2.573358 12 H 3.482474 3.770865 3.702899 2.694692 2.943035 13 H 2.796418 2.582516 3.063982 2.685017 2.411941 14 H 2.765784 3.102546 2.480368 3.385719 3.573576 15 H 2.808092 3.799316 2.651181 3.323457 4.066212 16 H 3.466433 4.285559 3.803768 2.573680 3.456230 17 H 3.375371 4.192312 4.051097 2.688585 3.561124 18 H 3.943316 4.979817 4.179279 3.943019 4.861337 19 H 2.807989 3.810431 2.645819 4.299880 4.930554 20 H 3.480237 4.318590 3.808823 4.336851 4.971356 21 H 2.158978 2.479756 3.059274 2.737745 2.984505 22 H 2.161094 2.509685 2.465529 4.006078 4.192311 11 12 13 14 15 11 C 0.000000 12 H 1.090751 0.000000 13 H 1.094592 1.772366 0.000000 14 H 1.092496 1.772061 1.765780 0.000000 15 H 2.687248 2.962391 3.719046 2.539439 0.000000 16 H 2.756386 2.514763 3.732985 3.191826 1.759230 17 H 4.270808 4.464557 4.964135 4.812063 3.058474 18 H 4.679481 4.837144 5.599028 4.866090 2.462594 19 H 4.544043 5.201506 5.255228 4.424895 2.657707 20 H 5.431910 6.008071 6.039567 5.621527 3.815131 21 H 4.266135 4.972871 4.477873 4.771564 4.045695 22 H 4.686035 5.597691 4.901376 4.815088 4.188358 16 17 18 19 20 16 H 0.000000 17 H 2.473475 0.000000 18 H 2.514144 1.756136 0.000000 19 H 3.818267 3.059019 2.471296 0.000000 20 H 4.317761 2.472218 2.513419 1.757592 0.000000 21 H 4.174767 2.652789 3.810303 3.058843 2.475253 22 H 4.978177 3.811829 4.312416 2.473618 2.512498 21 22 21 H 0.000000 22 H 1.756335 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313380 1.272215 0.131689 2 6 0 2.079608 0.007202 -0.269903 3 6 0 1.330908 -1.256124 0.168802 4 6 0 -0.104774 -1.272907 -0.368683 5 6 0 -0.902406 -0.010695 -0.006323 6 6 0 -0.118127 1.253356 -0.415062 7 1 0 -0.671173 2.137952 -0.080216 8 1 0 -0.090165 1.298066 -1.509248 9 8 0 -1.060565 -0.047889 1.435790 10 1 0 -1.591754 0.712750 1.700763 11 6 0 -2.283944 -0.032156 -0.663166 12 1 0 -2.818838 -0.945169 -0.398529 13 1 0 -2.880381 0.824988 -0.334993 14 1 0 -2.201123 0.018429 -1.751343 15 1 0 -0.083514 -1.352658 -1.460469 16 1 0 -0.646816 -2.146693 0.004825 17 1 0 1.309946 -1.304418 1.261700 18 1 0 1.860811 -2.149058 -0.176057 19 1 0 2.206330 -0.007346 -1.359692 20 1 0 3.084596 0.020048 0.162487 21 1 0 1.284979 1.347973 1.223086 22 1 0 1.833749 2.162900 -0.232749 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0900667 1.7243896 1.4926955 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.7748914289 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001117 -0.000090 0.000036 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6359808. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1440 676. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1292 354. Error on total polarization charges = 0.01497 SCF Done: E(RB3LYP) = -350.527724668 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000080306 0.000206632 0.000033621 2 6 0.000026103 -0.000136365 0.000004005 3 6 -0.000099039 0.000172212 -0.000046375 4 6 -0.000125670 -0.000270700 -0.001087666 5 6 -0.000660595 0.000134865 0.000051514 6 6 0.001492725 -0.000494605 0.000367402 7 1 -0.000195821 0.000006050 -0.000020297 8 1 -0.000020604 0.000110725 -0.000106755 9 8 0.000113268 0.000736164 0.001035314 10 1 -0.000335715 0.000115101 -0.000514368 11 6 -0.001446225 -0.000597005 -0.000658331 12 1 0.001018790 -0.000020437 0.000164729 13 1 0.000004970 -0.000003845 0.000230216 14 1 0.000204578 -0.000072093 0.000354531 15 1 0.000039303 0.000090747 0.000110633 16 1 -0.000042320 0.000024292 0.000123243 17 1 0.000000170 -0.000053338 0.000071297 18 1 0.000129368 0.000043658 -0.000037774 19 1 -0.000044637 -0.000053229 0.000050324 20 1 -0.000018925 0.000058488 -0.000021666 21 1 -0.000026252 -0.000021556 -0.000034139 22 1 0.000066836 0.000024238 -0.000069459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492725 RMS 0.000404378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124978 RMS 0.000207658 Search for a local minimum. Step number 12 out of a maximum of 132 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 7 8 9 10 11 12 DE= -6.72D-05 DEPred=-2.38D-05 R= 2.83D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 1.4270D+00 2.3084D-01 Trust test= 2.83D+00 RLast= 7.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00270 0.00471 0.00485 0.00592 0.01482 Eigenvalues --- 0.01826 0.02039 0.03590 0.03804 0.04096 Eigenvalues --- 0.04292 0.04738 0.04813 0.04995 0.05422 Eigenvalues --- 0.05746 0.06304 0.06530 0.06633 0.07216 Eigenvalues --- 0.08005 0.08060 0.08087 0.08128 0.08381 Eigenvalues --- 0.08452 0.08586 0.08629 0.12053 0.12222 Eigenvalues --- 0.14208 0.15634 0.15899 0.16011 0.16115 Eigenvalues --- 0.17185 0.17911 0.20689 0.26776 0.27484 Eigenvalues --- 0.27705 0.28312 0.28908 0.29123 0.31900 Eigenvalues --- 0.31905 0.31907 0.31932 0.31950 0.31958 Eigenvalues --- 0.31963 0.32006 0.32011 0.32354 0.34770 Eigenvalues --- 0.34933 0.36369 0.45381 0.50565 0.55077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-5.32883807D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.47959 -1.80972 0.33013 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00523261 RMS(Int)= 0.00007418 Iteration 2 RMS(Cart)= 0.00007839 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89606 -0.00006 -0.00011 -0.00003 -0.00013 2.89592 R2 2.89597 -0.00012 -0.00050 0.00019 -0.00031 2.89567 R3 2.06810 0.00002 0.00044 -0.00023 0.00021 2.06831 R4 2.06743 -0.00004 -0.00036 0.00018 -0.00018 2.06725 R5 2.89628 -0.00006 -0.00025 0.00007 -0.00018 2.89610 R6 2.07346 -0.00000 0.00001 -0.00003 -0.00002 2.07344 R7 2.06761 -0.00004 -0.00035 0.00015 -0.00019 2.06742 R8 2.89711 -0.00006 -0.00065 0.00047 -0.00018 2.89693 R9 2.06767 0.00003 0.00022 -0.00006 0.00017 2.06784 R10 2.06755 -0.00004 -0.00025 0.00012 -0.00013 2.06742 R11 2.90348 -0.00077 -0.00426 0.00062 -0.00364 2.89984 R12 2.06906 0.00010 0.00071 -0.00031 0.00040 2.06946 R13 2.06735 -0.00000 0.00008 0.00006 0.00014 2.06749 R14 2.91532 -0.00112 -0.00719 0.00160 -0.00560 2.90972 R15 2.74244 -0.00096 -0.01025 0.00560 -0.00465 2.73779 R16 2.89107 -0.00070 -0.00001 -0.00137 -0.00138 2.88968 R17 2.07051 0.00002 0.00037 -0.00002 0.00035 2.07086 R18 2.07011 0.00008 0.00031 0.00013 0.00044 2.07055 R19 1.82331 0.00050 0.00036 0.00074 0.00111 1.82442 R20 2.06122 0.00101 0.00459 -0.00112 0.00347 2.06469 R21 2.06848 -0.00023 -0.00167 0.00067 -0.00100 2.06748 R22 2.06452 -0.00006 -0.00053 0.00030 -0.00023 2.06429 A1 1.94269 -0.00007 0.00115 -0.00011 0.00103 1.94373 A2 1.90863 0.00005 -0.00019 -0.00008 -0.00027 1.90836 A3 1.92508 0.00006 0.00135 -0.00022 0.00113 1.92621 A4 1.90965 -0.00001 0.00017 -0.00009 0.00009 1.90974 A5 1.91290 0.00000 -0.00129 0.00009 -0.00120 1.91171 A6 1.86313 -0.00003 -0.00130 0.00042 -0.00088 1.86225 A7 1.94029 -0.00021 -0.00135 0.00036 -0.00100 1.93930 A8 1.90600 0.00006 0.00080 -0.00018 0.00063 1.90662 A9 1.92409 0.00007 -0.00000 -0.00003 -0.00003 1.92406 A10 1.90688 0.00002 0.00054 -0.00012 0.00042 1.90729 A11 1.92331 0.00013 0.00094 -0.00025 0.00069 1.92400 A12 1.86145 -0.00006 -0.00089 0.00022 -0.00067 1.86078 A13 1.94565 -0.00009 0.00080 0.00000 0.00080 1.94645 A14 1.90885 0.00003 -0.00008 -0.00009 -0.00017 1.90867 A15 1.92400 0.00010 0.00162 -0.00040 0.00122 1.92522 A16 1.90897 0.00005 0.00058 -0.00001 0.00057 1.90954 A17 1.91146 -0.00004 -0.00191 0.00033 -0.00158 1.90988 A18 1.86303 -0.00004 -0.00110 0.00018 -0.00092 1.86211 A19 1.97629 0.00012 0.00213 -0.00011 0.00202 1.97831 A20 1.90944 -0.00006 -0.00078 0.00009 -0.00069 1.90875 A21 1.93161 -0.00007 -0.00187 0.00052 -0.00136 1.93026 A22 1.88083 0.00002 0.00167 -0.00095 0.00072 1.88154 A23 1.89485 0.00002 0.00121 0.00004 0.00126 1.89611 A24 1.86700 -0.00003 -0.00253 0.00040 -0.00213 1.86486 A25 1.92486 0.00009 0.00008 0.00074 0.00081 1.92568 A26 1.84407 -0.00004 0.00246 -0.00241 0.00005 1.84412 A27 1.93480 0.00005 -0.00084 0.00101 0.00017 1.93497 A28 1.91738 -0.00001 0.00045 0.00055 0.00100 1.91837 A29 1.93566 -0.00001 -0.00080 0.00062 -0.00018 1.93547 A30 1.90484 -0.00010 -0.00120 -0.00066 -0.00186 1.90298 A31 1.97190 0.00023 0.00354 -0.00029 0.00325 1.97515 A32 1.93107 -0.00015 -0.00274 0.00050 -0.00225 1.92882 A33 1.90923 -0.00003 0.00013 -0.00060 -0.00047 1.90876 A34 1.90069 0.00004 0.00279 -0.00064 0.00216 1.90285 A35 1.88710 -0.00007 -0.00106 0.00104 -0.00002 1.88709 A36 1.86000 -0.00003 -0.00300 0.00001 -0.00300 1.85700 A37 1.88882 -0.00049 -0.00150 -0.00076 -0.00225 1.88657 A38 1.92881 0.00004 -0.00136 0.00033 -0.00104 1.92777 A39 1.93088 0.00004 0.00099 -0.00028 0.00071 1.93159 A40 1.93750 -0.00007 0.00069 0.00008 0.00077 1.93827 A41 1.89180 -0.00010 -0.00274 0.00058 -0.00216 1.88964 A42 1.89399 -0.00005 -0.00199 0.00036 -0.00163 1.89236 A43 1.87935 0.00014 0.00442 -0.00108 0.00333 1.88268 D1 -0.96377 0.00009 0.00451 -0.00096 0.00355 -0.96021 D2 1.14153 0.00002 0.00485 -0.00099 0.00385 1.14538 D3 -3.10196 0.00002 0.00424 -0.00086 0.00339 -3.09857 D4 1.14827 0.00007 0.00534 -0.00119 0.00415 1.15242 D5 -3.02962 -0.00000 0.00568 -0.00123 0.00445 -3.02517 D6 -0.98992 -0.00001 0.00507 -0.00109 0.00398 -0.98594 D7 -3.09105 0.00010 0.00444 -0.00085 0.00359 -3.08746 D8 -0.98575 0.00003 0.00478 -0.00089 0.00389 -0.98187 D9 1.05395 0.00002 0.00417 -0.00075 0.00342 1.05737 D10 0.95614 -0.00001 -0.00334 -0.00038 -0.00372 0.95242 D11 3.09236 0.00010 0.00079 -0.00104 -0.00026 3.09211 D12 -1.14690 -0.00004 -0.00441 -0.00109 -0.00551 -1.15240 D13 -1.15530 -0.00002 -0.00396 -0.00015 -0.00411 -1.15941 D14 0.98092 0.00008 0.00017 -0.00081 -0.00065 0.98028 D15 3.02485 -0.00006 -0.00503 -0.00087 -0.00590 3.01895 D16 3.09047 0.00002 -0.00175 -0.00066 -0.00241 3.08806 D17 -1.05649 0.00012 0.00238 -0.00133 0.00105 -1.05545 D18 0.98743 -0.00002 -0.00282 -0.00138 -0.00421 0.98323 D19 0.95739 -0.00004 -0.00286 0.00066 -0.00219 0.95519 D20 -1.15584 -0.00006 -0.00405 0.00074 -0.00332 -1.15916 D21 3.08410 -0.00008 -0.00362 0.00081 -0.00281 3.08129 D22 -1.14739 0.00001 -0.00335 0.00074 -0.00262 -1.15000 D23 3.02257 -0.00001 -0.00454 0.00081 -0.00374 3.01883 D24 0.97933 -0.00004 -0.00411 0.00088 -0.00323 0.97609 D25 3.09603 0.00000 -0.00313 0.00069 -0.00244 3.09359 D26 0.98280 -0.00002 -0.00433 0.00076 -0.00356 0.97924 D27 -1.06044 -0.00004 -0.00389 0.00083 -0.00306 -1.06350 D28 -0.94557 -0.00002 0.00098 0.00079 0.00177 -0.94379 D29 1.15253 0.00004 0.00396 -0.00043 0.00353 1.15606 D30 -3.07773 -0.00007 -0.00073 0.00042 -0.00030 -3.07804 D31 1.16760 -0.00000 0.00179 0.00067 0.00246 1.17006 D32 -3.01749 0.00006 0.00476 -0.00055 0.00422 -3.01327 D33 -0.96457 -0.00006 0.00008 0.00031 0.00038 -0.96418 D34 -3.07952 -0.00005 -0.00029 0.00107 0.00078 -3.07873 D35 -0.98142 0.00001 0.00269 -0.00015 0.00254 -0.97888 D36 1.07151 -0.00010 -0.00200 0.00070 -0.00130 1.07021 D37 0.91010 -0.00005 -0.00280 -0.00132 -0.00412 0.90597 D38 -1.16102 -0.00006 -0.00478 -0.00098 -0.00576 -1.16678 D39 3.06076 0.00004 -0.00434 0.00068 -0.00367 3.05710 D40 -1.20422 -0.00006 -0.00432 -0.00071 -0.00503 -1.20925 D41 3.00785 -0.00008 -0.00630 -0.00036 -0.00667 3.00118 D42 0.94645 0.00003 -0.00587 0.00129 -0.00458 0.94187 D43 3.06264 -0.00004 -0.00285 -0.00070 -0.00356 3.05908 D44 0.99152 -0.00006 -0.00484 -0.00036 -0.00519 0.98633 D45 -1.06988 0.00005 -0.00440 0.00130 -0.00310 -1.07298 D46 -0.91576 0.00005 0.00387 0.00106 0.00493 -0.91083 D47 -3.06887 0.00006 0.00292 0.00109 0.00400 -3.06488 D48 1.19986 0.00011 0.00556 0.00085 0.00641 1.20627 D49 1.10999 0.00005 0.00717 -0.00111 0.00606 1.11604 D50 -1.04313 0.00006 0.00622 -0.00109 0.00512 -1.03801 D51 -3.05758 0.00011 0.00886 -0.00132 0.00754 -3.05005 D52 -3.06593 -0.00007 0.00544 -0.00117 0.00427 -3.06166 D53 1.06415 -0.00007 0.00449 -0.00115 0.00333 1.06748 D54 -0.95031 -0.00002 0.00713 -0.00138 0.00575 -0.94456 D55 -3.09993 -0.00012 -0.03044 -0.00128 -0.03172 -3.13165 D56 1.10716 -0.00020 -0.03216 -0.00107 -0.03323 1.07393 D57 -1.01860 -0.00013 -0.03068 -0.00176 -0.03244 -1.05105 D58 0.96190 0.00006 0.00906 0.00046 0.00952 0.97142 D59 3.05725 -0.00002 0.00539 0.00121 0.00660 3.06385 D60 -1.14053 0.00014 0.01201 -0.00027 0.01175 -1.12878 D61 3.10633 0.00021 0.00801 0.00255 0.01055 3.11689 D62 -1.08151 0.00013 0.00435 0.00330 0.00764 -1.07387 D63 1.00390 0.00029 0.01097 0.00182 0.01279 1.01669 D64 -1.06218 0.00013 0.00727 0.00319 0.01046 -1.05172 D65 1.03317 0.00005 0.00360 0.00395 0.00754 1.04071 D66 3.11858 0.00021 0.01022 0.00247 0.01269 3.13127 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.037000 0.001800 NO RMS Displacement 0.005230 0.001200 NO Predicted change in Energy=-2.531725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028764 0.005209 0.016745 2 6 0 -0.016936 -0.025494 1.548848 3 6 0 1.416783 -0.014382 2.090180 4 6 0 2.215726 1.173610 1.542070 5 6 0 2.210207 1.255132 0.009719 6 6 0 0.767015 1.197862 -0.523923 7 1 0 0.791699 1.178187 -1.619322 8 1 0 0.262423 2.128858 -0.242560 9 8 0 2.951264 0.096715 -0.446201 10 1 0 2.977333 0.118158 -1.411052 11 6 0 2.919518 2.521708 -0.470880 12 1 0 3.934040 2.567416 -0.067890 13 1 0 2.983246 2.537916 -1.562966 14 1 0 2.381155 3.417547 -0.153197 15 1 0 1.790993 2.106088 1.928538 16 1 0 3.253382 1.131184 1.886243 17 1 0 1.916447 -0.947567 1.812888 18 1 0 1.409536 0.025325 3.183466 19 1 0 -0.555730 0.850069 1.932223 20 1 0 -0.552453 -0.906893 1.913898 21 1 0 0.402439 -0.924379 -0.367786 22 1 0 -1.056475 0.052427 -0.355131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532456 0.000000 3 C 2.527671 1.532551 0.000000 4 C 2.954575 2.534300 1.532991 0.000000 5 C 2.564244 2.994844 2.563105 1.534528 0.000000 6 C 1.532320 2.531315 2.953857 2.523426 1.539759 7 H 2.173880 3.484256 3.946309 3.467315 2.161449 8 H 2.159147 2.815745 3.371602 2.812970 2.149630 9 O 3.017161 3.578459 2.966515 2.377802 1.448778 10 H 3.329861 4.212753 3.835559 3.227220 1.974786 11 C 3.906777 4.380674 3.904996 2.522828 1.529154 12 H 4.719733 4.994721 4.202325 2.736288 2.167882 13 H 4.240553 5.025490 4.723718 3.477307 2.171741 14 H 4.180985 4.527949 4.211993 2.817188 2.175271 15 H 3.373450 2.820712 2.159295 1.095113 2.140499 16 H 3.941488 3.485215 2.174169 1.094068 2.150563 17 H 2.813851 2.158218 1.094253 2.159236 2.861746 18 H 3.478108 2.170111 1.094030 2.159324 3.496594 19 H 2.158828 1.097217 2.159406 2.817423 3.392714 20 H 2.169187 1.094031 2.169226 3.482752 3.991559 21 H 1.094502 2.158091 2.810442 3.367063 2.856712 22 H 1.093943 2.170679 3.478651 3.945088 3.500118 6 7 8 9 10 6 C 0.000000 7 H 1.095854 0.000000 8 H 1.095688 1.754817 0.000000 9 O 2.447348 2.685054 3.376529 0.000000 10 H 2.615007 2.438038 3.574776 0.965441 0.000000 11 C 2.527578 2.766149 2.695666 2.425326 2.581534 12 H 3.480473 3.769775 3.701839 2.685765 2.952666 13 H 2.790526 2.579712 3.051832 2.684707 2.424529 14 H 2.769456 3.112977 2.481477 3.382130 3.581004 15 H 2.808554 3.800908 2.655318 3.320120 4.063512 16 H 3.463433 4.283816 3.804339 2.569377 3.460431 17 H 3.374128 4.190937 4.052783 2.695339 3.557391 18 H 3.941118 4.977709 4.180715 3.944174 4.855533 19 H 2.811275 3.812702 2.652236 4.303888 4.918914 20 H 3.480511 4.317169 3.811839 4.342043 4.956351 21 H 2.158981 2.477630 3.059010 2.746870 2.967383 22 H 2.160006 2.506245 2.462464 4.009018 4.170239 11 12 13 14 15 11 C 0.000000 12 H 1.092586 0.000000 13 H 1.094063 1.772041 0.000000 14 H 1.092376 1.772414 1.767403 0.000000 15 H 2.683937 2.964996 3.714639 2.530184 0.000000 16 H 2.757001 2.518868 3.734824 3.185522 1.758069 17 H 4.272893 4.468010 4.968202 4.809954 3.058419 18 H 4.676133 4.838043 5.596274 4.856390 2.459660 19 H 4.543857 5.206512 5.252573 4.423371 2.661712 20 H 5.431119 6.010568 6.037918 5.619583 3.817069 21 H 4.268703 4.975417 4.480681 4.776367 4.047829 22 H 4.681801 5.595794 4.894472 4.814779 4.188167 16 17 18 19 20 16 H 0.000000 17 H 2.472647 0.000000 18 H 2.511071 1.755552 0.000000 19 H 3.819748 3.058986 2.471454 0.000000 20 H 4.317280 2.471301 2.515996 1.757060 0.000000 21 H 4.175388 2.654825 3.811505 3.058888 2.473501 22 H 4.976177 3.812946 4.313190 2.473654 2.514523 21 22 21 H 0.000000 22 H 1.755773 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313985 1.271788 0.129878 2 6 0 2.080722 0.006795 -0.270531 3 6 0 1.331299 -1.255513 0.169535 4 6 0 -0.105333 -1.271832 -0.365145 5 6 0 -0.902351 -0.010702 -0.005854 6 6 0 -0.119081 1.251117 -0.412250 7 1 0 -0.669614 2.137030 -0.076144 8 1 0 -0.094239 1.299111 -1.506604 9 8 0 -1.065647 -0.048040 1.433208 10 1 0 -1.573232 0.729465 1.697628 11 6 0 -2.281981 -0.032094 -0.665001 12 1 0 -2.821544 -0.942048 -0.391869 13 1 0 -2.876584 0.828502 -0.344382 14 1 0 -2.197509 0.005646 -1.753452 15 1 0 -0.085513 -1.355727 -1.456860 16 1 0 -0.645810 -2.145847 0.010309 17 1 0 1.313061 -1.304020 1.262560 18 1 0 1.858342 -2.149818 -0.175931 19 1 0 2.208321 -0.008993 -1.360189 20 1 0 3.085558 0.020441 0.161931 21 1 0 1.289095 1.350376 1.221271 22 1 0 1.831283 2.162845 -0.237724 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0950650 1.7248695 1.4927253 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.9353023956 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.28D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000575 0.000124 0.000094 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6351075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1331 312. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1444 688. Error on total polarization charges = 0.01497 SCF Done: E(RB3LYP) = -350.527759065 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000271 -0.000044009 0.000012565 2 6 0.000005275 0.000027412 -0.000008802 3 6 0.000006825 -0.000029533 0.000003091 4 6 -0.000133224 0.000099249 0.000159309 5 6 -0.000145203 0.000579874 0.000131585 6 6 -0.000105854 -0.000009752 -0.000173136 7 1 0.000032940 0.000003055 -0.000009912 8 1 0.000002705 -0.000002683 0.000001543 9 8 0.000493434 -0.000437674 -0.000201254 10 1 -0.000077293 -0.000133390 0.000026242 11 6 0.000056283 -0.000055356 0.000134764 12 1 -0.000033670 -0.000104076 -0.000157177 13 1 -0.000166219 0.000091652 -0.000057214 14 1 0.000083931 0.000031047 0.000114175 15 1 -0.000017495 -0.000005603 0.000021192 16 1 0.000002439 -0.000002723 -0.000023462 17 1 0.000003367 0.000002800 -0.000005317 18 1 -0.000012222 0.000003618 0.000010410 19 1 0.000004020 0.000010222 -0.000000893 20 1 0.000004686 -0.000013453 0.000005904 21 1 0.000006374 -0.000012193 0.000005806 22 1 -0.000011371 0.000001517 0.000010581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579874 RMS 0.000128976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723437 RMS 0.000074617 Search for a local minimum. Step number 13 out of a maximum of 132 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 7 8 9 10 11 12 13 DE= -3.44D-05 DEPred=-2.53D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 1.4270D+00 2.1459D-01 Trust test= 1.36D+00 RLast= 7.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00250 0.00468 0.00483 0.00558 0.00967 Eigenvalues --- 0.01821 0.02033 0.03571 0.03789 0.04119 Eigenvalues --- 0.04154 0.04732 0.04810 0.04984 0.05414 Eigenvalues --- 0.05744 0.06319 0.06559 0.06649 0.07233 Eigenvalues --- 0.08003 0.08053 0.08099 0.08142 0.08379 Eigenvalues --- 0.08420 0.08599 0.08652 0.12056 0.12234 Eigenvalues --- 0.14228 0.15459 0.15916 0.16018 0.16120 Eigenvalues --- 0.17114 0.17869 0.20692 0.25201 0.27492 Eigenvalues --- 0.27700 0.28153 0.28903 0.29094 0.31904 Eigenvalues --- 0.31906 0.31924 0.31931 0.31950 0.31962 Eigenvalues --- 0.31963 0.32007 0.32015 0.32437 0.34788 Eigenvalues --- 0.34909 0.39202 0.49723 0.53454 0.58575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.43851034D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.74871 1.10743 -1.07921 0.22307 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00157425 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89592 0.00001 -0.00003 0.00000 -0.00003 2.89590 R2 2.89567 0.00004 -0.00021 0.00018 -0.00003 2.89563 R3 2.06831 0.00001 0.00020 -0.00014 0.00006 2.06837 R4 2.06725 0.00001 -0.00017 0.00012 -0.00005 2.06720 R5 2.89610 0.00000 -0.00010 0.00006 -0.00004 2.89606 R6 2.07344 0.00001 0.00001 -0.00001 -0.00000 2.07344 R7 2.06742 0.00001 -0.00015 0.00011 -0.00005 2.06737 R8 2.89693 0.00001 -0.00033 0.00026 -0.00007 2.89687 R9 2.06784 0.00000 0.00009 -0.00006 0.00003 2.06787 R10 2.06742 0.00001 -0.00011 0.00008 -0.00003 2.06738 R11 2.89984 0.00014 -0.00160 0.00092 -0.00069 2.89915 R12 2.06946 0.00001 0.00033 -0.00022 0.00011 2.06957 R13 2.06749 -0.00000 0.00001 0.00000 0.00001 2.06750 R14 2.90972 0.00011 -0.00286 0.00164 -0.00122 2.90850 R15 2.73779 0.00072 -0.00453 0.00353 -0.00100 2.73680 R16 2.88968 -0.00007 0.00020 -0.00045 -0.00024 2.88944 R17 2.07086 0.00001 0.00012 -0.00004 0.00008 2.07094 R18 2.07055 -0.00000 0.00009 -0.00002 0.00007 2.07062 R19 1.82442 -0.00003 -0.00006 0.00020 0.00014 1.82456 R20 2.06469 -0.00009 0.00181 -0.00098 0.00082 2.06551 R21 2.06748 0.00005 -0.00071 0.00049 -0.00022 2.06726 R22 2.06429 0.00002 -0.00025 0.00019 -0.00006 2.06424 A1 1.94373 0.00001 0.00044 -0.00023 0.00021 1.94394 A2 1.90836 -0.00001 -0.00005 -0.00001 -0.00006 1.90830 A3 1.92621 -0.00001 0.00051 -0.00028 0.00023 1.92644 A4 1.90974 0.00000 0.00005 -0.00002 0.00004 1.90978 A5 1.91171 -0.00000 -0.00047 0.00021 -0.00025 1.91145 A6 1.86225 0.00001 -0.00053 0.00035 -0.00018 1.86207 A7 1.93930 0.00003 -0.00054 0.00034 -0.00021 1.93909 A8 1.90662 -0.00000 0.00033 -0.00019 0.00014 1.90676 A9 1.92406 -0.00001 -0.00000 -0.00001 -0.00001 1.92405 A10 1.90729 -0.00000 0.00021 -0.00013 0.00009 1.90738 A11 1.92400 -0.00002 0.00038 -0.00024 0.00014 1.92413 A12 1.86078 0.00001 -0.00035 0.00022 -0.00014 1.86064 A13 1.94645 0.00001 0.00026 -0.00013 0.00012 1.94658 A14 1.90867 -0.00001 0.00000 -0.00002 -0.00001 1.90866 A15 1.92522 -0.00001 0.00065 -0.00039 0.00026 1.92548 A16 1.90954 0.00000 0.00021 -0.00008 0.00013 1.90966 A17 1.90988 -0.00000 -0.00073 0.00039 -0.00034 1.90954 A18 1.86211 0.00001 -0.00042 0.00025 -0.00017 1.86194 A19 1.97831 -0.00002 0.00072 -0.00035 0.00037 1.97868 A20 1.90875 -0.00001 -0.00032 0.00015 -0.00018 1.90857 A21 1.93026 0.00001 -0.00075 0.00045 -0.00030 1.92996 A22 1.88154 0.00002 0.00082 -0.00053 0.00028 1.88183 A23 1.89611 -0.00000 0.00042 -0.00021 0.00021 1.89632 A24 1.86486 0.00000 -0.00094 0.00053 -0.00042 1.86445 A25 1.92568 -0.00001 -0.00013 0.00029 0.00015 1.92582 A26 1.84412 0.00001 0.00144 -0.00128 0.00016 1.84428 A27 1.93497 0.00000 -0.00048 0.00054 0.00006 1.93503 A28 1.91837 -0.00001 -0.00012 0.00020 0.00008 1.91845 A29 1.93547 -0.00000 -0.00036 0.00028 -0.00008 1.93540 A30 1.90298 0.00002 -0.00025 -0.00011 -0.00036 1.90262 A31 1.97515 -0.00003 0.00126 -0.00060 0.00066 1.97580 A32 1.92882 0.00003 -0.00105 0.00063 -0.00043 1.92838 A33 1.90876 0.00001 0.00019 -0.00018 0.00001 1.90877 A34 1.90285 -0.00001 0.00107 -0.00067 0.00041 1.90326 A35 1.88709 0.00001 -0.00058 0.00046 -0.00012 1.88696 A36 1.85700 -0.00000 -0.00100 0.00041 -0.00059 1.85641 A37 1.88657 0.00013 -0.00037 0.00005 -0.00032 1.88625 A38 1.92777 -0.00003 -0.00052 0.00021 -0.00031 1.92746 A39 1.93159 -0.00000 0.00043 -0.00026 0.00017 1.93176 A40 1.93827 0.00004 0.00021 -0.00003 0.00018 1.93844 A41 1.88964 0.00002 -0.00105 0.00059 -0.00045 1.88918 A42 1.89236 0.00000 -0.00080 0.00048 -0.00032 1.89204 A43 1.88268 -0.00003 0.00173 -0.00099 0.00073 1.88341 D1 -0.96021 -0.00001 0.00181 -0.00106 0.00074 -0.95947 D2 1.14538 -0.00000 0.00194 -0.00113 0.00081 1.14619 D3 -3.09857 -0.00000 0.00170 -0.00098 0.00072 -3.09786 D4 1.15242 -0.00001 0.00213 -0.00124 0.00089 1.15331 D5 -3.02517 0.00000 0.00226 -0.00130 0.00095 -3.02421 D6 -0.98594 0.00000 0.00202 -0.00116 0.00086 -0.98507 D7 -3.08746 -0.00001 0.00175 -0.00098 0.00076 -3.08670 D8 -0.98187 -0.00000 0.00188 -0.00105 0.00083 -0.98104 D9 1.05737 0.00000 0.00164 -0.00090 0.00074 1.05810 D10 0.95242 0.00000 -0.00109 0.00031 -0.00078 0.95164 D11 3.09211 -0.00002 0.00043 -0.00051 -0.00010 3.09201 D12 -1.15240 0.00000 -0.00131 0.00025 -0.00106 -1.15347 D13 -1.15941 0.00000 -0.00135 0.00048 -0.00087 -1.16028 D14 0.98028 -0.00001 0.00016 -0.00034 -0.00019 0.98009 D15 3.01895 0.00001 -0.00157 0.00042 -0.00115 3.01780 D16 3.08806 -0.00000 -0.00047 -0.00005 -0.00053 3.08753 D17 -1.05545 -0.00002 0.00104 -0.00088 0.00016 -1.05529 D18 0.98323 0.00000 -0.00069 -0.00012 -0.00081 0.98242 D19 0.95519 0.00001 -0.00113 0.00075 -0.00038 0.95481 D20 -1.15916 0.00001 -0.00156 0.00095 -0.00061 -1.15977 D21 3.08129 0.00001 -0.00143 0.00089 -0.00054 3.08074 D22 -1.15000 0.00000 -0.00133 0.00085 -0.00048 -1.15048 D23 3.01883 0.00000 -0.00176 0.00105 -0.00071 3.01812 D24 0.97609 0.00000 -0.00163 0.00099 -0.00064 0.97545 D25 3.09359 0.00000 -0.00124 0.00080 -0.00044 3.09315 D26 0.97924 0.00000 -0.00167 0.00100 -0.00067 0.97856 D27 -1.06350 0.00000 -0.00155 0.00094 -0.00061 -1.06411 D28 -0.94379 -0.00000 0.00009 0.00014 0.00024 -0.94356 D29 1.15606 0.00001 0.00138 -0.00067 0.00071 1.15677 D30 -3.07804 0.00001 -0.00042 0.00033 -0.00008 -3.07811 D31 1.17006 -0.00000 0.00040 -0.00002 0.00039 1.17044 D32 -3.01327 0.00000 0.00169 -0.00083 0.00086 -3.01241 D33 -0.96418 0.00001 -0.00010 0.00017 0.00007 -0.96411 D34 -3.07873 0.00000 -0.00040 0.00045 0.00006 -3.07868 D35 -0.97888 0.00001 0.00089 -0.00036 0.00053 -0.97835 D36 1.07021 0.00001 -0.00091 0.00065 -0.00026 1.06995 D37 0.90597 0.00000 -0.00056 -0.00015 -0.00071 0.90526 D38 -1.16678 0.00002 -0.00117 0.00020 -0.00097 -1.16776 D39 3.05710 -0.00001 -0.00145 0.00078 -0.00067 3.05642 D40 -1.20925 0.00001 -0.00118 0.00026 -0.00092 -1.21017 D41 3.00118 0.00003 -0.00179 0.00061 -0.00118 3.00000 D42 0.94187 0.00000 -0.00207 0.00120 -0.00088 0.94099 D43 3.05908 -0.00000 -0.00072 0.00003 -0.00069 3.05839 D44 0.98633 0.00002 -0.00133 0.00038 -0.00095 0.98538 D45 -1.07298 -0.00001 -0.00161 0.00097 -0.00065 -1.07363 D46 -0.91083 0.00000 0.00105 -0.00008 0.00097 -0.90986 D47 -3.06488 -0.00001 0.00076 0.00001 0.00076 -3.06411 D48 1.20627 -0.00000 0.00168 -0.00037 0.00131 1.20758 D49 1.11604 -0.00000 0.00264 -0.00135 0.00129 1.11734 D50 -1.03801 -0.00001 0.00235 -0.00126 0.00109 -1.03692 D51 -3.05005 -0.00001 0.00328 -0.00164 0.00164 -3.04841 D52 -3.06166 0.00001 0.00201 -0.00117 0.00084 -3.06082 D53 1.06748 0.00000 0.00172 -0.00107 0.00064 1.06812 D54 -0.94456 0.00000 0.00264 -0.00145 0.00119 -0.94337 D55 -3.13165 -0.00009 -0.00666 -0.00086 -0.00752 -3.13917 D56 1.07393 -0.00007 -0.00725 -0.00057 -0.00783 1.06610 D57 -1.05105 -0.00007 -0.00657 -0.00098 -0.00755 -1.05859 D58 0.97142 0.00012 0.00367 0.00064 0.00432 0.97574 D59 3.06385 0.00012 0.00231 0.00135 0.00366 3.06751 D60 -1.12878 0.00011 0.00489 -0.00009 0.00480 -1.12398 D61 3.11689 0.00011 0.00291 0.00158 0.00449 3.12138 D62 -1.07387 0.00011 0.00155 0.00229 0.00383 -1.07004 D63 1.01669 0.00010 0.00412 0.00085 0.00497 1.02166 D64 -1.05172 0.00010 0.00236 0.00194 0.00430 -1.04742 D65 1.04071 0.00010 0.00099 0.00265 0.00364 1.04435 D66 3.13127 0.00009 0.00357 0.00121 0.00479 3.13605 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.008680 0.001800 NO RMS Displacement 0.001574 0.001200 NO Predicted change in Energy=-3.114323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028251 0.005014 0.016583 2 6 0 -0.016990 -0.025566 1.548679 3 6 0 1.416615 -0.014023 2.090241 4 6 0 2.215625 1.173754 1.541859 5 6 0 2.210519 1.255299 0.009872 6 6 0 0.768209 1.197139 -0.524194 7 1 0 0.792974 1.176718 -1.619619 8 1 0 0.263394 2.128446 -0.244123 9 8 0 2.952476 0.098061 -0.445904 10 1 0 2.972739 0.116289 -1.411037 11 6 0 2.919121 2.522193 -0.470522 12 1 0 3.935359 2.566078 -0.070478 13 1 0 2.979927 2.540358 -1.562626 14 1 0 2.382891 3.417894 -0.148967 15 1 0 1.791058 2.106282 1.928554 16 1 0 3.253121 1.131276 1.886526 17 1 0 1.916373 -0.947381 1.813631 18 1 0 1.409465 0.026326 3.183486 19 1 0 -0.556193 0.849801 1.931928 20 1 0 -0.552420 -0.907050 1.913578 21 1 0 0.402535 -0.924922 -0.367667 22 1 0 -1.055697 0.052710 -0.355891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532443 0.000000 3 C 2.527461 1.532529 0.000000 4 C 2.954218 2.534361 1.532956 0.000000 5 C 2.564245 2.995052 2.563083 1.534164 0.000000 6 C 1.532303 2.531472 2.953408 2.522725 1.539113 7 H 2.173582 3.484199 3.945865 3.466827 2.161215 8 H 2.159164 2.816473 3.371846 2.812894 2.148998 9 O 3.017829 3.579299 2.967064 2.377240 1.448251 10 H 3.325121 4.209338 3.833725 3.226616 1.974159 11 C 3.906465 4.380525 3.904795 2.522473 1.529025 12 H 4.719834 4.995933 4.203534 2.737824 2.167872 13 H 4.239223 5.024510 4.723584 3.477009 2.171662 14 H 4.181957 4.527565 4.210201 2.814789 2.175261 15 H 3.373551 2.821014 2.159176 1.095170 2.140434 16 H 3.941137 3.485118 2.173928 1.094073 2.150402 17 H 2.813894 2.158202 1.094271 2.159311 2.862144 18 H 3.478039 2.170267 1.094013 2.159033 3.496267 19 H 2.158920 1.097217 2.159450 2.817814 3.393143 20 H 2.169148 1.094007 2.169287 3.482814 3.991701 21 H 1.094535 2.158061 2.810589 3.367199 2.857395 22 H 1.093918 2.170813 3.478555 3.944584 3.499738 6 7 8 9 10 6 C 0.000000 7 H 1.095895 0.000000 8 H 1.095724 1.754489 0.000000 9 O 2.446451 2.684130 3.375550 0.000000 10 H 2.610494 2.432980 3.570856 0.965517 0.000000 11 C 2.526870 2.766086 2.694286 2.424486 2.583760 12 H 3.480042 3.768918 3.702026 2.682929 2.953844 13 H 2.788239 2.577892 3.047568 2.685635 2.428815 14 H 2.771236 3.116653 2.482740 3.381403 3.583480 15 H 2.808690 3.801289 2.656082 3.319623 4.063165 16 H 3.462759 4.283391 3.804271 2.568687 3.461608 17 H 3.373822 4.190588 4.053073 2.696658 3.556092 18 H 3.940673 4.977277 4.181015 3.944427 4.854025 19 H 2.811978 3.813216 2.653649 4.304644 4.915976 20 H 3.480575 4.316903 3.812539 4.343006 4.952478 21 H 2.159019 2.477240 3.059033 2.748603 2.962886 22 H 2.159786 2.505591 2.461945 4.009440 4.164813 11 12 13 14 15 11 C 0.000000 12 H 1.093023 0.000000 13 H 1.093947 1.772009 0.000000 14 H 1.092346 1.772542 1.767753 0.000000 15 H 2.683482 2.967418 3.713512 2.527189 0.000000 16 H 2.757151 2.520708 3.735880 3.182633 1.757848 17 H 4.273266 4.468844 4.969365 4.808852 3.058393 18 H 4.675488 4.839294 5.595738 4.853404 2.459000 19 H 4.543839 5.208577 5.251099 4.423058 2.662394 20 H 5.430952 6.011593 6.037060 5.619189 3.817366 21 H 4.269238 4.975565 4.480965 4.778043 4.048312 22 H 4.680883 5.595455 4.891918 4.815720 4.188062 16 17 18 19 20 16 H 0.000000 17 H 2.472453 0.000000 18 H 2.510396 1.755438 0.000000 19 H 3.819968 3.058993 2.471501 0.000000 20 H 4.317134 2.471145 2.516516 1.756950 0.000000 21 H 4.175545 2.655235 3.811754 3.058912 2.473123 22 H 4.975706 3.813163 4.313341 2.473657 2.514939 21 22 21 H 0.000000 22 H 1.755660 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314013 1.271747 0.129306 2 6 0 2.080916 0.006741 -0.270693 3 6 0 1.331416 -1.255328 0.169849 4 6 0 -0.105364 -1.271695 -0.364331 5 6 0 -0.902342 -0.010784 -0.005734 6 6 0 -0.119398 1.250544 -0.411837 7 1 0 -0.669498 2.136716 -0.075571 8 1 0 -0.095343 1.298976 -1.506226 9 8 0 -1.066603 -0.047773 1.432696 10 1 0 -1.568497 0.733528 1.697069 11 6 0 -2.281624 -0.032268 -0.665307 12 1 0 -2.822979 -0.940526 -0.388359 13 1 0 -2.875042 0.830260 -0.348102 14 1 0 -2.196817 0.000331 -1.753868 15 1 0 -0.085732 -1.356614 -1.456027 16 1 0 -0.645484 -2.145720 0.011630 17 1 0 1.313685 -1.303704 1.262907 18 1 0 1.857918 -2.149943 -0.175584 19 1 0 2.208688 -0.009460 -1.360324 20 1 0 3.085719 0.020667 0.161774 21 1 0 1.289890 1.351088 1.220694 22 1 0 1.830614 2.162844 -0.239105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0960912 1.7250001 1.4927647 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.9703508483 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000229 0.000008 0.000008 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6359808. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1442 99. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1102 377. Error on total polarization charges = 0.01497 SCF Done: E(RB3LYP) = -350.527762421 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000015391 -0.000087299 0.000007090 2 6 0.000001471 0.000057990 -0.000010411 3 6 0.000025870 -0.000071515 0.000014331 4 6 -0.000114092 0.000161724 0.000401117 5 6 -0.000052632 0.000694742 0.000131433 6 6 -0.000440216 0.000090936 -0.000277471 7 1 0.000076799 0.000001915 -0.000005775 8 1 -0.000011968 -0.000024471 0.000022022 9 8 0.000587457 -0.000700250 -0.000391337 10 1 -0.000022038 -0.000167351 0.000096364 11 6 0.000404778 0.000038859 0.000316772 12 1 -0.000288075 -0.000113960 -0.000225262 13 1 -0.000194950 0.000107454 -0.000119115 14 1 0.000052095 0.000054171 0.000058402 15 1 -0.000022379 -0.000031668 -0.000014933 16 1 0.000019279 -0.000005660 -0.000045173 17 1 0.000002582 0.000014031 -0.000020790 18 1 -0.000042447 -0.000006144 0.000022481 19 1 0.000015000 0.000022251 -0.000012503 20 1 0.000007312 -0.000030004 0.000011897 21 1 0.000011867 -0.000001968 0.000015137 22 1 -0.000031105 -0.000003782 0.000025724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700250 RMS 0.000195754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001074572 RMS 0.000116822 Search for a local minimum. Step number 14 out of a maximum of 132 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 7 8 9 10 11 12 13 14 DE= -3.36D-06 DEPred=-3.11D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 1.4270D+00 5.8867D-02 Trust test= 1.08D+00 RLast= 1.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00251 0.00458 0.00483 0.00512 0.00681 Eigenvalues --- 0.01820 0.02023 0.03571 0.03787 0.04092 Eigenvalues --- 0.04140 0.04732 0.04809 0.05010 0.05412 Eigenvalues --- 0.05745 0.06328 0.06620 0.06676 0.07252 Eigenvalues --- 0.07998 0.08052 0.08102 0.08155 0.08417 Eigenvalues --- 0.08524 0.08602 0.08674 0.12058 0.12236 Eigenvalues --- 0.14236 0.15399 0.15920 0.16021 0.16125 Eigenvalues --- 0.17082 0.17844 0.20695 0.25131 0.27498 Eigenvalues --- 0.27701 0.28129 0.28911 0.29089 0.31904 Eigenvalues --- 0.31906 0.31930 0.31932 0.31950 0.31963 Eigenvalues --- 0.31965 0.32006 0.32016 0.32452 0.34776 Eigenvalues --- 0.34894 0.39375 0.49359 0.53353 0.71093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.74538948D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.65281 -2.00000 0.28673 0.06045 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00382792 RMS(Int)= 0.00002183 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89590 0.00002 0.00001 -0.00003 -0.00002 2.89588 R2 2.89563 0.00006 0.00007 -0.00001 0.00006 2.89569 R3 2.06837 0.00000 0.00001 0.00002 0.00003 2.06840 R4 2.06720 0.00002 -0.00000 -0.00002 -0.00002 2.06719 R5 2.89606 0.00002 0.00000 -0.00003 -0.00003 2.89603 R6 2.07344 0.00001 0.00001 -0.00000 0.00000 2.07344 R7 2.06737 0.00002 0.00000 -0.00001 -0.00001 2.06736 R8 2.89687 0.00004 -0.00002 0.00000 -0.00002 2.89685 R9 2.06787 -0.00000 -0.00001 0.00002 0.00001 2.06788 R10 2.06738 0.00002 0.00000 -0.00001 -0.00001 2.06738 R11 2.89915 0.00031 0.00028 -0.00050 -0.00022 2.89893 R12 2.06957 -0.00002 0.00002 0.00003 0.00005 2.06962 R13 2.06750 0.00000 -0.00004 0.00005 0.00001 2.06751 R14 2.90850 0.00039 0.00017 -0.00079 -0.00062 2.90788 R15 2.73680 0.00107 0.00048 0.00047 0.00096 2.73775 R16 2.88944 0.00005 0.00002 -0.00059 -0.00058 2.88886 R17 2.07094 0.00001 -0.00001 0.00005 0.00004 2.07098 R18 2.07062 -0.00001 -0.00004 0.00012 0.00007 2.07069 R19 1.82456 -0.00010 -0.00016 0.00023 0.00007 1.82463 R20 2.06551 -0.00035 -0.00002 0.00052 0.00050 2.06602 R21 2.06726 0.00011 0.00005 -0.00011 -0.00006 2.06720 R22 2.06424 0.00004 0.00001 0.00000 0.00001 2.06424 A1 1.94394 0.00003 -0.00004 0.00022 0.00018 1.94412 A2 1.90830 -0.00003 0.00000 -0.00006 -0.00006 1.90824 A3 1.92644 -0.00002 -0.00007 0.00016 0.00009 1.92653 A4 1.90978 0.00001 0.00002 -0.00003 -0.00002 1.90976 A5 1.91145 -0.00001 0.00004 -0.00020 -0.00016 1.91130 A6 1.86207 0.00001 0.00005 -0.00010 -0.00005 1.86202 A7 1.93909 0.00007 0.00005 -0.00010 -0.00005 1.93904 A8 1.90676 -0.00002 -0.00001 0.00011 0.00011 1.90687 A9 1.92405 -0.00003 -0.00001 -0.00006 -0.00007 1.92397 A10 1.90738 -0.00001 -0.00002 0.00005 0.00002 1.90740 A11 1.92413 -0.00005 -0.00005 0.00009 0.00004 1.92417 A12 1.86064 0.00002 0.00004 -0.00009 -0.00005 1.86060 A13 1.94658 0.00003 -0.00011 0.00005 -0.00006 1.94652 A14 1.90866 -0.00002 0.00004 0.00001 0.00005 1.90871 A15 1.92548 -0.00003 -0.00005 0.00014 0.00009 1.92557 A16 1.90966 -0.00001 -0.00001 0.00014 0.00013 1.90980 A17 1.90954 0.00001 0.00006 -0.00026 -0.00020 1.90935 A18 1.86194 0.00002 0.00007 -0.00009 -0.00003 1.86191 A19 1.97868 -0.00005 -0.00018 0.00024 0.00006 1.97874 A20 1.90857 0.00001 -0.00004 -0.00018 -0.00022 1.90835 A21 1.92996 0.00003 0.00005 -0.00013 -0.00007 1.92988 A22 1.88183 0.00001 0.00016 0.00010 0.00026 1.88209 A23 1.89632 -0.00001 -0.00013 0.00024 0.00011 1.89643 A24 1.86445 0.00001 0.00015 -0.00029 -0.00014 1.86431 A25 1.92582 -0.00003 -0.00004 0.00030 0.00027 1.92609 A26 1.84428 0.00001 0.00016 -0.00019 -0.00003 1.84425 A27 1.93503 -0.00001 0.00009 0.00018 0.00027 1.93530 A28 1.91845 -0.00000 -0.00029 -0.00002 -0.00032 1.91813 A29 1.93540 -0.00000 -0.00001 0.00009 0.00007 1.93547 A30 1.90262 0.00004 0.00009 -0.00038 -0.00029 1.90233 A31 1.97580 -0.00008 -0.00018 0.00060 0.00043 1.97623 A32 1.92838 0.00006 0.00016 -0.00029 -0.00012 1.92827 A33 1.90877 0.00001 0.00017 -0.00009 0.00009 1.90886 A34 1.90326 -0.00002 -0.00018 0.00017 -0.00002 1.90325 A35 1.88696 0.00003 -0.00014 0.00005 -0.00009 1.88687 A36 1.85641 0.00000 0.00018 -0.00051 -0.00033 1.85608 A37 1.88625 0.00023 0.00028 -0.00040 -0.00012 1.88613 A38 1.92746 -0.00005 -0.00009 -0.00037 -0.00046 1.92700 A39 1.93176 -0.00001 0.00001 0.00024 0.00025 1.93201 A40 1.93844 0.00006 0.00000 0.00018 0.00018 1.93863 A41 1.88918 0.00005 0.00011 -0.00026 -0.00015 1.88903 A42 1.89204 0.00001 0.00010 -0.00026 -0.00016 1.89189 A43 1.88341 -0.00006 -0.00013 0.00047 0.00034 1.88375 D1 -0.95947 -0.00003 -0.00016 0.00061 0.00045 -0.95902 D2 1.14619 -0.00001 -0.00016 0.00068 0.00052 1.14671 D3 -3.09786 -0.00000 -0.00013 0.00061 0.00049 -3.09737 D4 1.15331 -0.00002 -0.00016 0.00067 0.00051 1.15382 D5 -3.02421 0.00000 -0.00016 0.00074 0.00058 -3.02364 D6 -0.98507 0.00000 -0.00013 0.00067 0.00054 -0.98453 D7 -3.08670 -0.00003 -0.00014 0.00060 0.00047 -3.08623 D8 -0.98104 -0.00001 -0.00014 0.00067 0.00054 -0.98050 D9 1.05810 -0.00001 -0.00010 0.00060 0.00050 1.05860 D10 0.95164 -0.00000 0.00010 -0.00107 -0.00097 0.95067 D11 3.09201 -0.00004 -0.00014 -0.00063 -0.00077 3.09124 D12 -1.15347 0.00000 0.00027 -0.00147 -0.00120 -1.15467 D13 -1.16028 0.00001 0.00011 -0.00111 -0.00100 -1.16128 D14 0.98009 -0.00003 -0.00013 -0.00067 -0.00080 0.97929 D15 3.01780 0.00001 0.00029 -0.00151 -0.00123 3.01657 D16 3.08753 -0.00001 0.00001 -0.00086 -0.00084 3.08669 D17 -1.05529 -0.00005 -0.00023 -0.00042 -0.00065 -1.05594 D18 0.98242 -0.00000 0.00019 -0.00125 -0.00107 0.98135 D19 0.95481 0.00002 0.00024 -0.00007 0.00017 0.95499 D20 -1.15977 0.00002 0.00029 -0.00028 0.00000 -1.15977 D21 3.08074 0.00003 0.00021 -0.00026 -0.00005 3.08069 D22 -1.15048 -0.00000 0.00023 -0.00018 0.00005 -1.15043 D23 3.01812 0.00000 0.00028 -0.00039 -0.00011 3.01800 D24 0.97545 0.00001 0.00020 -0.00037 -0.00017 0.97528 D25 3.09315 0.00000 0.00023 -0.00015 0.00008 3.09322 D26 0.97856 0.00000 0.00027 -0.00037 -0.00009 0.97847 D27 -1.06411 0.00001 0.00019 -0.00034 -0.00015 -1.06426 D28 -0.94356 0.00001 -0.00028 0.00011 -0.00017 -0.94373 D29 1.15677 -0.00001 -0.00022 0.00026 0.00005 1.15682 D30 -3.07811 0.00003 -0.00002 -0.00027 -0.00030 -3.07841 D31 1.17044 -0.00000 -0.00030 0.00025 -0.00005 1.17040 D32 -3.01241 -0.00001 -0.00023 0.00040 0.00017 -3.01224 D33 -0.96411 0.00002 -0.00004 -0.00013 -0.00018 -0.96429 D34 -3.07868 0.00002 -0.00018 0.00007 -0.00011 -3.07879 D35 -0.97835 0.00000 -0.00012 0.00022 0.00010 -0.97825 D36 1.06995 0.00004 0.00007 -0.00031 -0.00024 1.06971 D37 0.90526 0.00001 0.00037 -0.00079 -0.00041 0.90485 D38 -1.16776 0.00003 0.00065 -0.00081 -0.00016 -1.16792 D39 3.05642 -0.00002 0.00040 -0.00034 0.00006 3.05648 D40 -1.21017 0.00002 0.00042 -0.00078 -0.00035 -1.21053 D41 3.00000 0.00004 0.00070 -0.00080 -0.00010 2.99989 D42 0.94099 -0.00000 0.00045 -0.00033 0.00012 0.94111 D43 3.05839 0.00001 0.00023 -0.00061 -0.00038 3.05801 D44 0.98538 0.00002 0.00050 -0.00063 -0.00013 0.98525 D45 -1.07363 -0.00002 0.00025 -0.00017 0.00009 -1.07354 D46 -0.90986 -0.00001 -0.00026 0.00123 0.00097 -0.90889 D47 -3.06411 -0.00002 -0.00022 0.00105 0.00084 -3.06328 D48 1.20758 -0.00003 -0.00025 0.00154 0.00129 1.20887 D49 1.11734 -0.00002 -0.00025 0.00116 0.00091 1.11825 D50 -1.03692 -0.00003 -0.00022 0.00099 0.00078 -1.03614 D51 -3.04841 -0.00004 -0.00025 0.00148 0.00123 -3.04718 D52 -3.06082 0.00002 -0.00034 0.00073 0.00039 -3.06043 D53 1.06812 0.00002 -0.00030 0.00055 0.00025 1.06837 D54 -0.94337 0.00001 -0.00034 0.00104 0.00070 -0.94267 D55 -3.13917 -0.00008 0.00108 -0.00732 -0.00624 3.13777 D56 1.06610 -0.00004 0.00118 -0.00756 -0.00637 1.05973 D57 -1.05859 -0.00006 0.00132 -0.00740 -0.00608 -1.06468 D58 0.97574 0.00012 0.00381 0.00930 0.01311 0.98885 D59 3.06751 0.00014 0.00389 0.00889 0.01278 3.08029 D60 -1.12398 0.00010 0.00374 0.00976 0.01350 -1.11048 D61 3.12138 0.00008 0.00382 0.00988 0.01370 3.13507 D62 -1.07004 0.00010 0.00390 0.00946 0.01337 -1.05667 D63 1.02166 0.00005 0.00375 0.01033 0.01408 1.03575 D64 -1.04742 0.00010 0.00351 0.00965 0.01316 -1.03426 D65 1.04435 0.00012 0.00359 0.00924 0.01283 1.05718 D66 3.13605 0.00007 0.00344 0.01011 0.01355 -3.13359 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.021057 0.001800 NO RMS Displacement 0.003828 0.001200 NO Predicted change in Energy=-4.212174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027530 0.004471 0.016105 2 6 0 -0.017097 -0.025598 1.548208 3 6 0 1.416219 -0.013368 2.090479 4 6 0 2.214938 1.174667 1.542254 5 6 0 2.210759 1.255858 0.010360 6 6 0 0.769302 1.196283 -0.524908 7 1 0 0.795141 1.174790 -1.620309 8 1 0 0.263852 2.127816 -0.246589 9 8 0 2.954053 0.098604 -0.444804 10 1 0 2.970035 0.113651 -1.410109 11 6 0 2.918868 2.522606 -0.470173 12 1 0 3.939525 2.560120 -0.080128 13 1 0 2.968850 2.546781 -1.562680 14 1 0 2.389652 3.418544 -0.137824 15 1 0 1.789617 2.106965 1.928744 16 1 0 3.252205 1.132826 1.887703 17 1 0 1.916498 -0.946624 1.814452 18 1 0 1.408609 0.027393 3.183702 19 1 0 -0.556859 0.849633 1.930983 20 1 0 -0.552399 -0.907186 1.913028 21 1 0 0.403335 -0.925696 -0.367547 22 1 0 -1.054725 0.052160 -0.357030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532434 0.000000 3 C 2.527401 1.532515 0.000000 4 C 2.954175 2.534295 1.532948 0.000000 5 C 2.564359 2.995070 2.563030 1.534050 0.000000 6 C 1.532336 2.531645 2.953304 2.522596 1.538785 7 H 2.173542 3.484274 3.945555 3.466645 2.160932 8 H 2.159284 2.817343 3.372611 2.813394 2.148670 9 O 3.018465 3.579840 2.967344 2.377520 1.448757 10 H 3.321355 4.206422 3.832048 3.226821 1.974555 11 C 3.906242 4.380308 3.904620 2.522363 1.528719 12 H 4.719971 4.999227 4.207308 2.743319 2.167469 13 H 4.234879 5.021020 4.723409 3.477311 2.171553 14 H 4.185971 4.527390 4.206058 2.808588 2.175126 15 H 3.373528 2.820788 2.159027 1.095195 2.140547 16 H 3.941157 3.485044 2.173872 1.094079 2.150387 17 H 2.813872 2.158232 1.094275 2.159406 2.862213 18 H 3.478030 2.170319 1.094009 2.158878 3.496093 19 H 2.158992 1.097219 2.159455 2.817733 3.393158 20 H 2.169084 1.094002 2.169299 3.482778 3.991735 21 H 1.094552 2.158022 2.810724 3.367606 2.858106 22 H 1.093908 2.170865 3.478529 3.944363 3.499607 6 7 8 9 10 6 C 0.000000 7 H 1.095917 0.000000 8 H 1.095762 1.754320 0.000000 9 O 2.446315 2.683447 3.375526 0.000000 10 H 2.607470 2.429066 3.568483 0.965554 0.000000 11 C 2.526413 2.765798 2.693504 2.424390 2.586342 12 H 3.479683 3.765428 3.704750 2.676416 2.948554 13 H 2.781875 2.571127 3.037210 2.691363 2.437910 14 H 2.777375 3.126445 2.489344 3.381536 3.588576 15 H 2.809055 3.801803 2.657154 3.320114 4.063819 16 H 3.462589 4.283115 3.804663 2.568871 3.463221 17 H 3.373532 4.189919 4.053556 2.696898 3.554141 18 H 3.940661 4.977086 4.182002 3.944556 4.852689 19 H 2.812520 3.813831 2.655021 4.305219 4.913608 20 H 3.480662 4.316823 3.813325 4.343523 4.949029 21 H 2.159048 2.476886 3.059089 2.749786 2.958906 22 H 2.159694 2.505629 2.461543 4.010008 4.160703 11 12 13 14 15 11 C 0.000000 12 H 1.093290 0.000000 13 H 1.093917 1.772102 0.000000 14 H 1.092351 1.772662 1.767953 0.000000 15 H 2.683797 2.977083 3.711343 2.520115 0.000000 16 H 2.757205 2.526249 3.739612 3.173526 1.757782 17 H 4.273150 4.469823 4.971554 4.805200 3.058360 18 H 4.675229 4.844876 5.595517 4.847152 2.458598 19 H 4.543684 5.214192 5.245628 4.422803 2.662111 20 H 5.430729 6.014338 6.034040 5.619039 3.817119 21 H 4.269570 4.973747 4.479767 4.782327 4.048674 22 H 4.680315 5.595451 4.885273 4.821237 4.187752 16 17 18 19 20 16 H 0.000000 17 H 2.472567 0.000000 18 H 2.510067 1.755422 0.000000 19 H 3.819822 3.059022 2.471528 0.000000 20 H 4.317094 2.471179 2.516665 1.756917 0.000000 21 H 4.176089 2.655413 3.811866 3.058922 2.472811 22 H 4.975571 3.813276 4.313399 2.473629 2.515122 21 22 21 H 0.000000 22 H 1.755634 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313999 1.271809 0.128783 2 6 0 2.080917 0.006691 -0.270797 3 6 0 1.331421 -1.255192 0.170238 4 6 0 -0.105280 -1.271779 -0.364124 5 6 0 -0.902378 -0.010932 -0.006059 6 6 0 -0.119709 1.250328 -0.411655 7 1 0 -0.669784 2.136343 -0.074864 8 1 0 -0.096323 1.299422 -1.506068 9 8 0 -1.067088 -0.047662 1.432836 10 1 0 -1.564238 0.736630 1.697455 11 6 0 -2.281399 -0.032417 -0.665468 12 1 0 -2.827756 -0.934505 -0.377346 13 1 0 -2.870195 0.836991 -0.358708 14 1 0 -2.196453 -0.013834 -1.754353 15 1 0 -0.085263 -1.357233 -1.455797 16 1 0 -0.645304 -2.145822 0.011950 17 1 0 1.313695 -1.303208 1.263315 18 1 0 1.857797 -2.149998 -0.174881 19 1 0 2.208769 -0.009956 -1.360415 20 1 0 3.085704 0.020849 0.161687 21 1 0 1.290396 1.351752 1.220156 22 1 0 1.830236 2.162817 -0.240323 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0959413 1.7250199 1.4928050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.9698385011 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000298 -0.000013 0.000028 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6342348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1421 656. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1436. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1443 689. Error on total polarization charges = 0.01497 SCF Done: E(RB3LYP) = -350.527772469 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000032994 -0.000088853 -0.000002071 2 6 -0.000003750 0.000061723 -0.000006397 3 6 0.000040179 -0.000079739 0.000023125 4 6 -0.000073790 0.000151649 0.000467706 5 6 0.000070936 0.000430296 0.000057788 6 6 -0.000581538 0.000148975 -0.000289024 7 1 0.000084547 -0.000003562 0.000003919 8 1 -0.000014426 -0.000034449 0.000033837 9 8 0.000455591 -0.000570483 -0.000369550 10 1 -0.000002599 -0.000151044 0.000130284 11 6 0.000663226 0.000129506 0.000366217 12 1 -0.000468870 -0.000089059 -0.000230697 13 1 -0.000164845 0.000095387 -0.000129498 14 1 0.000004884 0.000050579 -0.000003232 15 1 -0.000016514 -0.000044746 -0.000050469 16 1 0.000026831 -0.000005114 -0.000046925 17 1 0.000001080 0.000021788 -0.000027540 18 1 -0.000055775 -0.000013750 0.000025412 19 1 0.000020457 0.000025904 -0.000018821 20 1 0.000007102 -0.000032408 0.000014318 21 1 0.000011735 0.000006678 0.000019835 22 1 -0.000037456 -0.000009277 0.000031782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663226 RMS 0.000197378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882580 RMS 0.000113374 Search for a local minimum. Step number 15 out of a maximum of 132 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 7 8 9 10 11 12 13 14 15 DE= -1.00D-05 DEPred=-4.21D-06 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 1.4270D+00 1.2521D-01 Trust test= 2.39D+00 RLast= 4.17D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00248 0.00288 0.00474 0.00483 0.00595 Eigenvalues --- 0.01820 0.01999 0.03571 0.03789 0.04059 Eigenvalues --- 0.04169 0.04732 0.04808 0.05021 0.05411 Eigenvalues --- 0.05742 0.06334 0.06627 0.06687 0.07279 Eigenvalues --- 0.07994 0.08051 0.08103 0.08156 0.08417 Eigenvalues --- 0.08590 0.08630 0.08731 0.12059 0.12241 Eigenvalues --- 0.14237 0.15428 0.15923 0.16018 0.16126 Eigenvalues --- 0.17082 0.17812 0.20696 0.25836 0.27505 Eigenvalues --- 0.27705 0.28119 0.28922 0.29082 0.31904 Eigenvalues --- 0.31906 0.31931 0.31934 0.31949 0.31963 Eigenvalues --- 0.31967 0.32005 0.32021 0.32436 0.34719 Eigenvalues --- 0.34869 0.38274 0.47951 0.51897 0.65415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.44773413D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25634 -0.69186 -0.56448 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00564361 RMS(Int)= 0.00004595 Iteration 2 RMS(Cart)= 0.00004747 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89588 0.00002 -0.00004 0.00002 -0.00002 2.89586 R2 2.89569 0.00006 0.00006 0.00005 0.00011 2.89581 R3 2.06840 -0.00001 0.00008 -0.00007 0.00001 2.06841 R4 2.06719 0.00002 -0.00005 0.00006 0.00001 2.06720 R5 2.89603 0.00003 -0.00006 0.00003 -0.00003 2.89600 R6 2.07344 0.00000 0.00000 0.00000 0.00001 2.07345 R7 2.06736 0.00003 -0.00004 0.00006 0.00002 2.06739 R8 2.89685 0.00004 -0.00006 0.00007 0.00001 2.89686 R9 2.06788 -0.00001 0.00003 -0.00006 -0.00003 2.06785 R10 2.06738 0.00002 -0.00003 0.00005 0.00002 2.06740 R11 2.89893 0.00035 -0.00066 0.00088 0.00022 2.89916 R12 2.06962 -0.00005 0.00012 -0.00018 -0.00006 2.06956 R13 2.06751 0.00001 0.00002 0.00001 0.00003 2.06754 R14 2.90788 0.00050 -0.00147 0.00152 0.00005 2.90794 R15 2.73775 0.00088 0.00064 0.00116 0.00180 2.73956 R16 2.88886 0.00017 -0.00086 0.00035 -0.00051 2.88835 R17 2.07098 -0.00000 0.00010 -0.00007 0.00003 2.07101 R18 2.07069 -0.00001 0.00013 -0.00008 0.00005 2.07074 R19 1.82463 -0.00013 0.00017 -0.00013 0.00004 1.82467 R20 2.06602 -0.00052 0.00110 -0.00111 -0.00001 2.06601 R21 2.06720 0.00012 -0.00020 0.00026 0.00007 2.06727 R22 2.06424 0.00004 -0.00002 0.00009 0.00007 2.06432 A1 1.94412 0.00004 0.00034 -0.00023 0.00012 1.94423 A2 1.90824 -0.00003 -0.00011 0.00004 -0.00006 1.90818 A3 1.92653 -0.00002 0.00024 -0.00029 -0.00005 1.92648 A4 1.90976 0.00001 0.00000 0.00002 0.00002 1.90979 A5 1.91130 -0.00001 -0.00034 0.00028 -0.00006 1.91124 A6 1.86202 0.00001 -0.00016 0.00019 0.00003 1.86205 A7 1.93904 0.00009 -0.00018 0.00025 0.00007 1.93911 A8 1.90687 -0.00002 0.00021 -0.00018 0.00003 1.90690 A9 1.92397 -0.00003 -0.00010 0.00000 -0.00009 1.92388 A10 1.90740 -0.00001 0.00008 -0.00011 -0.00003 1.90737 A11 1.92417 -0.00006 0.00013 -0.00015 -0.00002 1.92415 A12 1.86060 0.00003 -0.00014 0.00018 0.00005 1.86064 A13 1.94652 0.00004 0.00000 -0.00021 -0.00021 1.94631 A14 1.90871 -0.00001 0.00006 0.00002 0.00008 1.90879 A15 1.92557 -0.00004 0.00026 -0.00035 -0.00008 1.92549 A16 1.90980 -0.00002 0.00024 -0.00015 0.00010 1.90989 A17 1.90935 0.00002 -0.00044 0.00045 0.00001 1.90936 A18 1.86191 0.00002 -0.00013 0.00026 0.00013 1.86204 A19 1.97874 -0.00005 0.00028 -0.00040 -0.00011 1.97863 A20 1.90835 0.00002 -0.00038 0.00024 -0.00014 1.90821 A21 1.92988 0.00003 -0.00026 0.00036 0.00009 1.92998 A22 1.88209 -0.00001 0.00049 -0.00041 0.00008 1.88216 A23 1.89643 -0.00000 0.00026 -0.00023 0.00002 1.89645 A24 1.86431 0.00001 -0.00041 0.00048 0.00007 1.86438 A25 1.92609 -0.00004 0.00042 -0.00011 0.00030 1.92639 A26 1.84425 -0.00000 0.00006 -0.00038 -0.00032 1.84393 A27 1.93530 -0.00001 0.00037 -0.00009 0.00028 1.93558 A28 1.91813 0.00001 -0.00036 0.00014 -0.00022 1.91792 A29 1.93547 -0.00000 0.00005 0.00005 0.00010 1.93557 A30 1.90233 0.00004 -0.00057 0.00039 -0.00017 1.90216 A31 1.97623 -0.00010 0.00091 -0.00069 0.00022 1.97645 A32 1.92827 0.00007 -0.00039 0.00051 0.00011 1.92838 A33 1.90886 0.00001 0.00011 0.00004 0.00015 1.90901 A34 1.90325 -0.00002 0.00021 -0.00047 -0.00026 1.90299 A35 1.88687 0.00004 -0.00019 0.00007 -0.00012 1.88675 A36 1.85608 0.00001 -0.00075 0.00062 -0.00013 1.85594 A37 1.88613 0.00023 -0.00033 0.00046 0.00013 1.88627 A38 1.92700 -0.00004 -0.00076 0.00011 -0.00064 1.92636 A39 1.93201 -0.00001 0.00041 -0.00006 0.00035 1.93236 A40 1.93863 0.00004 0.00033 -0.00022 0.00011 1.93874 A41 1.88903 0.00005 -0.00045 0.00059 0.00014 1.88916 A42 1.89189 0.00002 -0.00038 0.00043 0.00006 1.89194 A43 1.88375 -0.00007 0.00084 -0.00084 -0.00000 1.88375 D1 -0.95902 -0.00004 0.00099 -0.00095 0.00004 -0.95897 D2 1.14671 -0.00001 0.00111 -0.00104 0.00007 1.14678 D3 -3.09737 -0.00001 0.00102 -0.00093 0.00009 -3.09728 D4 1.15382 -0.00003 0.00114 -0.00104 0.00010 1.15392 D5 -3.02364 0.00000 0.00126 -0.00113 0.00013 -3.02351 D6 -0.98453 0.00000 0.00117 -0.00102 0.00015 -0.98438 D7 -3.08623 -0.00004 0.00102 -0.00094 0.00007 -3.08616 D8 -0.98050 -0.00001 0.00114 -0.00104 0.00010 -0.98040 D9 1.05860 -0.00001 0.00105 -0.00092 0.00012 1.05873 D10 0.95067 -0.00000 -0.00166 0.00069 -0.00098 0.94970 D11 3.09124 -0.00005 -0.00103 -0.00004 -0.00107 3.09016 D12 -1.15467 0.00001 -0.00210 0.00103 -0.00108 -1.15574 D13 -1.16128 0.00001 -0.00175 0.00076 -0.00099 -1.16226 D14 0.97929 -0.00004 -0.00111 0.00003 -0.00108 0.97820 D15 3.01657 0.00002 -0.00219 0.00110 -0.00109 3.01548 D16 3.08669 -0.00001 -0.00136 0.00036 -0.00100 3.08568 D17 -1.05594 -0.00005 -0.00072 -0.00037 -0.00110 -1.05703 D18 0.98135 -0.00000 -0.00180 0.00070 -0.00110 0.98025 D19 0.95499 0.00002 0.00000 0.00066 0.00067 0.95565 D20 -1.15977 0.00002 -0.00034 0.00097 0.00063 -1.15914 D21 3.08069 0.00004 -0.00037 0.00085 0.00048 3.08117 D22 -1.15043 -0.00001 -0.00020 0.00080 0.00060 -1.14983 D23 3.01800 0.00000 -0.00055 0.00111 0.00056 3.01857 D24 0.97528 0.00002 -0.00058 0.00099 0.00041 0.97569 D25 3.09322 -0.00000 -0.00015 0.00073 0.00058 3.09380 D26 0.97847 0.00001 -0.00050 0.00104 0.00054 0.97901 D27 -1.06426 0.00002 -0.00053 0.00092 0.00039 -1.06387 D28 -0.94373 0.00001 -0.00008 -0.00035 -0.00043 -0.94416 D29 1.15682 -0.00002 0.00046 -0.00097 -0.00051 1.15631 D30 -3.07841 0.00003 -0.00042 -0.00004 -0.00045 -3.07887 D31 1.17040 0.00000 0.00016 -0.00056 -0.00041 1.16999 D32 -3.01224 -0.00003 0.00070 -0.00118 -0.00048 -3.01273 D33 -0.96429 0.00002 -0.00018 -0.00025 -0.00043 -0.96472 D34 -3.07879 0.00002 -0.00011 -0.00008 -0.00019 -3.07898 D35 -0.97825 -0.00000 0.00043 -0.00070 -0.00027 -0.97851 D36 1.06971 0.00004 -0.00045 0.00024 -0.00021 1.06949 D37 0.90485 0.00002 -0.00092 0.00064 -0.00028 0.90457 D38 -1.16792 0.00002 -0.00075 0.00076 0.00001 -1.16791 D39 3.05648 -0.00002 -0.00030 0.00056 0.00026 3.05674 D40 -1.21053 0.00003 -0.00096 0.00088 -0.00009 -1.21061 D41 2.99989 0.00003 -0.00079 0.00099 0.00020 3.00010 D42 0.94111 -0.00001 -0.00035 0.00080 0.00045 0.94156 D43 3.05801 0.00002 -0.00087 0.00065 -0.00022 3.05779 D44 0.98525 0.00002 -0.00070 0.00077 0.00007 0.98531 D45 -1.07354 -0.00002 -0.00026 0.00057 0.00032 -1.07322 D46 -0.90889 -0.00001 0.00177 -0.00077 0.00100 -0.90789 D47 -3.06328 -0.00002 0.00148 -0.00059 0.00089 -3.06239 D48 1.20887 -0.00004 0.00236 -0.00111 0.00125 1.21012 D49 1.11825 -0.00003 0.00187 -0.00122 0.00065 1.11890 D50 -1.03614 -0.00003 0.00159 -0.00104 0.00055 -1.03559 D51 -3.04718 -0.00005 0.00247 -0.00156 0.00090 -3.04627 D52 -3.06043 0.00003 0.00096 -0.00060 0.00036 -3.06007 D53 1.06837 0.00003 0.00068 -0.00043 0.00025 1.06862 D54 -0.94267 0.00001 0.00156 -0.00095 0.00061 -0.94206 D55 3.13777 -0.00006 -0.01208 -0.00099 -0.01307 3.12471 D56 1.05973 -0.00002 -0.01242 -0.00071 -0.01313 1.04660 D57 -1.06468 -0.00005 -0.01190 -0.00111 -0.01301 -1.07768 D58 0.98885 0.00008 0.01891 -0.00009 0.01882 1.00767 D59 3.08029 0.00012 0.01812 0.00068 0.01880 3.09909 D60 -1.11048 0.00005 0.01967 -0.00056 0.01911 -1.09137 D61 3.13507 0.00002 0.01974 -0.00026 0.01948 -3.12863 D62 -1.05667 0.00006 0.01896 0.00050 0.01946 -1.03721 D63 1.03575 -0.00001 0.02050 -0.00074 0.01976 1.05551 D64 -1.03426 0.00007 0.01896 0.00020 0.01916 -1.01510 D65 1.05718 0.00010 0.01817 0.00096 0.01914 1.07632 D66 -3.13359 0.00004 0.01972 -0.00028 0.01944 -3.11414 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.030015 0.001800 NO RMS Displacement 0.005645 0.001200 NO Predicted change in Energy=-7.144798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026248 0.003609 0.015179 2 6 0 -0.017004 -0.025570 1.547296 3 6 0 1.415830 -0.012497 2.090775 4 6 0 2.214039 1.176146 1.543110 5 6 0 2.211315 1.256824 0.011069 6 6 0 0.770610 1.195365 -0.526087 7 1 0 0.798233 1.172644 -1.621435 8 1 0 0.264175 2.126994 -0.249777 9 8 0 2.956687 0.099211 -0.442818 10 1 0 2.963733 0.107142 -1.408334 11 6 0 2.918848 2.523550 -0.469513 12 1 0 3.945217 2.551971 -0.093972 13 1 0 2.953067 2.556726 -1.562428 14 1 0 2.399564 3.419572 -0.121940 15 1 0 1.787307 2.108041 1.928923 16 1 0 3.251007 1.135443 1.889645 17 1 0 1.916960 -0.945414 1.815206 18 1 0 1.407179 0.028403 3.183996 19 1 0 -0.557409 0.849659 1.929177 20 1 0 -0.552249 -0.907209 1.912113 21 1 0 0.405176 -0.926689 -0.367533 22 1 0 -1.053189 0.050776 -0.358739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532423 0.000000 3 C 2.527439 1.532500 0.000000 4 C 2.954370 2.534105 1.532953 0.000000 5 C 2.564616 2.994985 2.563036 1.534167 0.000000 6 C 1.532395 2.531785 2.953508 2.522981 1.538813 7 H 2.173687 3.484420 3.945439 3.466823 2.160777 8 H 2.159470 2.818167 3.373710 2.814343 2.148626 9 O 3.019404 3.580358 2.967459 2.378072 1.449711 10 H 3.313169 4.199780 3.828065 3.227357 1.975502 11 C 3.906228 4.380041 3.904571 2.522480 1.528449 12 H 4.720021 5.003666 4.212768 2.751347 2.166761 13 H 4.228896 5.015970 4.723336 3.478007 2.171597 14 H 4.191917 4.527157 4.200350 2.799960 2.174996 15 H 3.373430 2.820190 2.158906 1.095162 2.140682 16 H 3.941455 3.484975 2.173958 1.094096 2.150521 17 H 2.813681 2.158265 1.094259 2.159470 2.862064 18 H 3.478035 2.170253 1.094019 2.158898 3.496158 19 H 2.159010 1.097222 2.159421 2.817191 3.392751 20 H 2.169015 1.094014 2.169277 3.482654 3.991779 21 H 1.094555 2.157967 2.810774 3.368153 2.858882 22 H 1.093914 2.170824 3.478532 3.944397 3.499757 6 7 8 9 10 6 C 0.000000 7 H 1.095932 0.000000 8 H 1.095790 1.754266 0.000000 9 O 2.446921 2.683341 3.376210 0.000000 10 H 2.602380 2.422828 3.565063 0.965574 0.000000 11 C 2.526302 2.765660 2.693108 2.424781 2.592765 12 H 3.479258 3.760212 3.708768 2.667380 2.944155 13 H 2.773162 2.561733 3.022890 2.700541 2.454449 14 H 2.786381 3.140291 2.499398 3.382033 3.597956 15 H 2.809577 3.802404 2.658388 3.320844 4.065078 16 H 3.462907 4.283125 3.805452 2.569200 3.466496 17 H 3.373234 4.189060 4.054078 2.696469 3.548918 18 H 3.941032 4.977174 4.183460 3.944587 4.849593 19 H 2.812734 3.814307 2.656017 4.305625 4.908030 20 H 3.480746 4.316891 3.814014 4.344101 4.941295 21 H 2.159119 2.476683 3.059204 2.751062 2.949285 22 H 2.159707 2.506143 2.461301 4.011050 4.152167 11 12 13 14 15 11 C 0.000000 12 H 1.093286 0.000000 13 H 1.093953 1.772215 0.000000 14 H 1.092390 1.772726 1.768014 0.000000 15 H 2.684312 2.990946 3.708079 2.510182 0.000000 16 H 2.757317 2.534406 3.745079 3.160486 1.757814 17 H 4.272872 4.471072 4.974627 4.799848 3.058322 18 H 4.675364 4.853360 5.595598 4.838808 2.458577 19 H 4.543126 5.221556 5.237254 4.422130 2.661056 20 H 5.430540 6.018098 6.029803 5.618862 3.816483 21 H 4.270022 4.970694 4.478136 4.788307 4.048899 22 H 4.680167 5.595547 4.876345 4.829738 4.187381 16 17 18 19 20 16 H 0.000000 17 H 2.472891 0.000000 18 H 2.510096 1.755500 0.000000 19 H 3.819329 3.059049 2.471566 0.000000 20 H 4.317139 2.471405 2.516429 1.756959 0.000000 21 H 4.176840 2.655219 3.811767 3.058899 2.472615 22 H 4.975725 3.813164 4.313338 2.473575 2.515044 21 22 21 H 0.000000 22 H 1.755661 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314022 1.271859 0.128198 2 6 0 2.080647 0.006512 -0.271179 3 6 0 1.331273 -1.255166 0.170594 4 6 0 -0.105295 -1.272046 -0.364135 5 6 0 -0.902562 -0.011061 -0.006431 6 6 0 -0.120001 1.250447 -0.411574 7 1 0 -0.670185 2.136120 -0.074016 8 1 0 -0.097328 1.300232 -1.505998 9 8 0 -1.067432 -0.047960 1.433401 10 1 0 -1.554341 0.742246 1.699534 11 6 0 -2.281430 -0.032490 -0.665535 12 1 0 -2.834685 -0.925153 -0.361667 13 1 0 -2.863370 0.846787 -0.374070 14 1 0 -2.196382 -0.033616 -1.754609 15 1 0 -0.084836 -1.357651 -1.455754 16 1 0 -0.645393 -2.146071 0.011924 17 1 0 1.313365 -1.302530 1.263681 18 1 0 1.857803 -2.150083 -0.174033 19 1 0 2.208121 -0.010594 -1.360837 20 1 0 3.085576 0.020801 0.161001 21 1 0 1.290975 1.352228 1.219555 22 1 0 1.830212 2.162638 -0.241542 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0948085 1.7250014 1.4928414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.9459065419 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000353 -0.000090 0.000084 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 6368547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1432. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1117 454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1432. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1446 691. Error on total polarization charges = 0.01497 SCF Done: E(RB3LYP) = -350.527780191 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000035433 -0.000060983 -0.000007387 2 6 -0.000008866 0.000043845 0.000001278 3 6 0.000043894 -0.000057027 0.000023378 4 6 -0.000024175 0.000107608 0.000394057 5 6 0.000159010 0.000019259 -0.000011971 6 6 -0.000521201 0.000148078 -0.000204573 7 1 0.000072280 -0.000007148 0.000011163 8 1 -0.000004203 -0.000035907 0.000035478 9 8 0.000164903 -0.000265286 -0.000285698 10 1 0.000026812 -0.000090288 0.000142066 11 6 0.000728228 0.000187430 0.000284546 12 1 -0.000509281 -0.000033480 -0.000164270 13 1 -0.000090061 0.000048659 -0.000093314 14 1 -0.000042371 0.000032125 -0.000061704 15 1 -0.000008505 -0.000037844 -0.000057282 16 1 0.000024030 -0.000001527 -0.000037644 17 1 0.000000634 0.000022543 -0.000024563 18 1 -0.000048189 -0.000014425 0.000018406 19 1 0.000018922 0.000021312 -0.000018347 20 1 0.000005167 -0.000022590 0.000011832 21 1 0.000007900 0.000009478 0.000017602 22 1 -0.000030363 -0.000013833 0.000026949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728228 RMS 0.000162006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533218 RMS 0.000083582 Search for a local minimum. Step number 16 out of a maximum of 132 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 7 8 9 10 11 12 13 14 15 16 DE= -7.72D-06 DEPred=-7.14D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 1.4270D+00 1.8664D-01 Trust test= 1.08D+00 RLast= 6.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00259 0.00297 0.00474 0.00483 0.00589 Eigenvalues --- 0.01820 0.01981 0.03571 0.03789 0.04052 Eigenvalues --- 0.04190 0.04732 0.04808 0.04987 0.05411 Eigenvalues --- 0.05734 0.06333 0.06513 0.06650 0.07258 Eigenvalues --- 0.07991 0.08052 0.08102 0.08138 0.08410 Eigenvalues --- 0.08499 0.08619 0.08647 0.12057 0.12245 Eigenvalues --- 0.14226 0.15503 0.15922 0.15996 0.16120 Eigenvalues --- 0.17110 0.17794 0.20693 0.26516 0.27508 Eigenvalues --- 0.27703 0.28161 0.28911 0.29074 0.31714 Eigenvalues --- 0.31904 0.31906 0.31932 0.31949 0.31956 Eigenvalues --- 0.31964 0.32004 0.32028 0.32119 0.33553 Eigenvalues --- 0.34838 0.35161 0.43978 0.50469 0.56532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.07205769D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.71131 -2.00000 0.94977 0.33891 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00098724 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89586 0.00002 0.00002 0.00001 0.00003 2.89589 R2 2.89581 0.00004 0.00001 0.00007 0.00008 2.89589 R3 2.06841 -0.00001 -0.00006 -0.00000 -0.00006 2.06835 R4 2.06720 0.00002 0.00005 0.00002 0.00006 2.06726 R5 2.89600 0.00003 0.00003 0.00002 0.00005 2.89606 R6 2.07345 0.00000 -0.00000 0.00000 0.00000 2.07345 R7 2.06739 0.00002 0.00004 0.00001 0.00006 2.06745 R8 2.89686 0.00003 0.00005 -0.00002 0.00003 2.89689 R9 2.06785 -0.00001 -0.00004 -0.00002 -0.00007 2.06778 R10 2.06740 0.00002 0.00003 0.00001 0.00004 2.06744 R11 2.89916 0.00028 0.00067 0.00044 0.00111 2.90026 R12 2.06956 -0.00005 -0.00014 -0.00003 -0.00017 2.06938 R13 2.06754 0.00001 0.00001 0.00000 0.00001 2.06755 R14 2.90794 0.00042 0.00125 0.00034 0.00159 2.90953 R15 2.73956 0.00043 0.00039 0.00073 0.00112 2.74067 R16 2.88835 0.00025 0.00046 0.00010 0.00056 2.88891 R17 2.07101 -0.00001 -0.00006 -0.00001 -0.00007 2.07094 R18 2.07074 -0.00002 -0.00008 -0.00005 -0.00013 2.07062 R19 1.82467 -0.00014 -0.00011 -0.00016 -0.00027 1.82440 R20 2.06601 -0.00053 -0.00094 -0.00042 -0.00136 2.06465 R21 2.06727 0.00009 0.00020 0.00006 0.00026 2.06753 R22 2.06432 0.00003 0.00006 0.00004 0.00010 2.06442 A1 1.94423 0.00003 -0.00022 -0.00003 -0.00025 1.94399 A2 1.90818 -0.00002 0.00005 -0.00002 0.00003 1.90821 A3 1.92648 -0.00002 -0.00023 -0.00008 -0.00032 1.92617 A4 1.90979 0.00000 0.00002 0.00002 0.00004 1.90983 A5 1.91124 -0.00000 0.00024 0.00009 0.00033 1.91157 A6 1.86205 0.00001 0.00015 0.00003 0.00018 1.86223 A7 1.93911 0.00008 0.00018 0.00009 0.00027 1.93938 A8 1.90690 -0.00002 -0.00016 -0.00005 -0.00021 1.90669 A9 1.92388 -0.00003 0.00003 -0.00003 -0.00000 1.92388 A10 1.90737 -0.00001 -0.00008 -0.00005 -0.00013 1.90724 A11 1.92415 -0.00005 -0.00011 -0.00002 -0.00014 1.92401 A12 1.86064 0.00002 0.00014 0.00006 0.00020 1.86084 A13 1.94631 0.00003 -0.00012 -0.00015 -0.00027 1.94605 A14 1.90879 -0.00001 -0.00001 0.00004 0.00003 1.90882 A15 1.92549 -0.00004 -0.00027 -0.00010 -0.00037 1.92512 A16 1.90989 -0.00002 -0.00015 -0.00003 -0.00017 1.90972 A17 1.90936 0.00002 0.00038 0.00013 0.00051 1.90986 A18 1.86204 0.00001 0.00018 0.00012 0.00030 1.86234 A19 1.97863 -0.00004 -0.00028 -0.00021 -0.00049 1.97813 A20 1.90821 0.00003 0.00025 0.00001 0.00025 1.90846 A21 1.92998 0.00003 0.00026 0.00014 0.00040 1.93038 A22 1.88216 -0.00001 -0.00038 0.00006 -0.00031 1.88185 A23 1.89645 -0.00000 -0.00019 -0.00013 -0.00033 1.89613 A24 1.86438 0.00001 0.00037 0.00016 0.00053 1.86490 A25 1.92639 -0.00003 -0.00018 0.00000 -0.00018 1.92622 A26 1.84393 0.00001 -0.00025 0.00018 -0.00007 1.84386 A27 1.93558 -0.00002 -0.00017 0.00003 -0.00014 1.93545 A28 1.91792 0.00001 0.00023 -0.00021 0.00002 1.91793 A29 1.93557 0.00000 0.00000 -0.00002 -0.00001 1.93556 A30 1.90216 0.00003 0.00037 0.00002 0.00039 1.90255 A31 1.97645 -0.00008 -0.00062 -0.00012 -0.00074 1.97571 A32 1.92838 0.00006 0.00038 0.00027 0.00065 1.92903 A33 1.90901 0.00001 -0.00000 0.00014 0.00014 1.90915 A34 1.90299 -0.00002 -0.00030 -0.00034 -0.00064 1.90234 A35 1.88675 0.00003 0.00008 -0.00015 -0.00007 1.88668 A36 1.85594 0.00001 0.00053 0.00021 0.00074 1.85668 A37 1.88627 0.00016 0.00035 0.00035 0.00070 1.88697 A38 1.92636 -0.00002 0.00024 -0.00014 0.00010 1.92646 A39 1.93236 -0.00001 -0.00013 -0.00001 -0.00014 1.93223 A40 1.93874 0.00002 -0.00022 -0.00004 -0.00026 1.93848 A41 1.88916 0.00005 0.00045 0.00029 0.00074 1.88991 A42 1.89194 0.00002 0.00035 0.00015 0.00050 1.89245 A43 1.88375 -0.00006 -0.00069 -0.00025 -0.00093 1.88282 D1 -0.95897 -0.00003 -0.00081 -0.00018 -0.00099 -0.95997 D2 1.14678 -0.00001 -0.00090 -0.00022 -0.00112 1.14566 D3 -3.09728 -0.00001 -0.00081 -0.00019 -0.00100 -3.09828 D4 1.15392 -0.00002 -0.00088 -0.00019 -0.00108 1.15285 D5 -3.02351 0.00000 -0.00097 -0.00023 -0.00121 -3.02471 D6 -0.98438 0.00000 -0.00088 -0.00020 -0.00109 -0.98547 D7 -3.08616 -0.00004 -0.00081 -0.00022 -0.00103 -3.08718 D8 -0.98040 -0.00001 -0.00090 -0.00026 -0.00116 -0.98156 D9 1.05873 -0.00001 -0.00081 -0.00023 -0.00104 1.05769 D10 0.94970 0.00000 0.00082 -0.00009 0.00073 0.95043 D11 3.09016 -0.00004 0.00027 -0.00042 -0.00015 3.09001 D12 -1.15574 0.00001 0.00114 0.00008 0.00121 -1.15453 D13 -1.16226 0.00001 0.00088 -0.00006 0.00082 -1.16144 D14 0.97820 -0.00003 0.00033 -0.00039 -0.00006 0.97814 D15 3.01548 0.00002 0.00120 0.00011 0.00130 3.01679 D16 3.08568 -0.00001 0.00055 -0.00016 0.00040 3.08608 D17 -1.05703 -0.00005 -0.00000 -0.00049 -0.00049 -1.05752 D18 0.98025 0.00000 0.00087 0.00001 0.00088 0.98112 D19 0.95565 0.00001 0.00038 0.00042 0.00080 0.95645 D20 -1.15914 0.00002 0.00065 0.00052 0.00117 -1.15797 D21 3.08117 0.00003 0.00059 0.00041 0.00100 3.08217 D22 -1.14983 -0.00001 0.00052 0.00046 0.00098 -1.14885 D23 3.01857 0.00000 0.00079 0.00056 0.00135 3.01991 D24 0.97569 0.00001 0.00073 0.00045 0.00118 0.97687 D25 3.09380 -0.00000 0.00046 0.00042 0.00088 3.09468 D26 0.97901 0.00001 0.00073 0.00052 0.00126 0.98027 D27 -1.06387 0.00002 0.00067 0.00042 0.00109 -1.06278 D28 -0.94416 0.00001 -0.00017 -0.00037 -0.00055 -0.94470 D29 1.15631 -0.00002 -0.00066 -0.00043 -0.00109 1.15522 D30 -3.07887 0.00002 0.00009 -0.00015 -0.00006 -3.07893 D31 1.16999 0.00000 -0.00036 -0.00044 -0.00080 1.16919 D32 -3.01273 -0.00003 -0.00085 -0.00049 -0.00135 -3.01407 D33 -0.96472 0.00002 -0.00010 -0.00022 -0.00032 -0.96503 D34 -3.07898 0.00002 -0.00001 -0.00024 -0.00025 -3.07923 D35 -0.97851 -0.00001 -0.00050 -0.00029 -0.00079 -0.97931 D36 1.06949 0.00004 0.00025 -0.00001 0.00024 1.06973 D37 0.90457 0.00002 0.00057 0.00029 0.00086 0.90543 D38 -1.16791 0.00001 0.00054 0.00044 0.00098 -1.16693 D39 3.05674 -0.00002 0.00033 0.00030 0.00063 3.05737 D40 -1.21061 0.00002 0.00071 0.00037 0.00108 -1.20953 D41 3.00010 0.00002 0.00067 0.00052 0.00119 3.00129 D42 0.94156 -0.00001 0.00047 0.00038 0.00085 0.94240 D43 3.05779 0.00002 0.00057 0.00022 0.00080 3.05859 D44 0.98531 0.00002 0.00054 0.00037 0.00091 0.98622 D45 -1.07322 -0.00001 0.00033 0.00023 0.00056 -1.07266 D46 -0.90789 -0.00002 -0.00087 -0.00004 -0.00091 -0.90880 D47 -3.06239 -0.00002 -0.00070 -0.00005 -0.00076 -3.06314 D48 1.21012 -0.00004 -0.00122 -0.00004 -0.00126 1.20886 D49 1.11890 -0.00002 -0.00115 0.00005 -0.00109 1.11781 D50 -1.03559 -0.00002 -0.00098 0.00004 -0.00094 -1.03653 D51 -3.04627 -0.00004 -0.00149 0.00005 -0.00144 -3.04772 D52 -3.06007 0.00003 -0.00053 -0.00007 -0.00060 -3.06068 D53 1.06862 0.00002 -0.00036 -0.00009 -0.00045 1.06817 D54 -0.94206 0.00000 -0.00088 -0.00008 -0.00095 -0.94301 D55 3.12471 -0.00002 0.00129 -0.00451 -0.00322 3.12148 D56 1.04660 0.00001 0.00153 -0.00451 -0.00298 1.04362 D57 -1.07768 -0.00002 0.00114 -0.00437 -0.00323 -1.08091 D58 1.00767 0.00002 -0.00497 0.00673 0.00176 1.00943 D59 3.09909 0.00006 -0.00434 0.00700 0.00266 3.10175 D60 -1.09137 -0.00000 -0.00543 0.00666 0.00123 -1.09014 D61 -3.12863 -0.00003 -0.00532 0.00674 0.00143 -3.12721 D62 -1.03721 0.00001 -0.00468 0.00701 0.00233 -1.03488 D63 1.05551 -0.00005 -0.00578 0.00667 0.00090 1.05641 D64 -1.01510 0.00001 -0.00479 0.00648 0.00169 -1.01341 D65 1.07632 0.00005 -0.00416 0.00675 0.00260 1.07892 D66 -3.11414 -0.00002 -0.00525 0.00641 0.00116 -3.11298 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.006057 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-1.387777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025942 0.003418 0.014815 2 6 0 -0.016704 -0.025467 1.546952 3 6 0 1.416011 -0.012552 2.090825 4 6 0 2.213923 1.176609 1.543815 5 6 0 2.211552 1.256992 0.011171 6 6 0 0.770057 1.195863 -0.526319 7 1 0 0.798391 1.173697 -1.621622 8 1 0 0.263623 2.127142 -0.249095 9 8 0 2.956807 0.098441 -0.442400 10 1 0 2.961965 0.103936 -1.407802 11 6 0 2.919508 2.523839 -0.469419 12 1 0 3.945674 2.551383 -0.095350 13 1 0 2.951599 2.558099 -1.562500 14 1 0 2.400708 3.419836 -0.120898 15 1 0 1.786396 2.108308 1.928962 16 1 0 3.250940 1.136461 1.890284 17 1 0 1.917441 -0.945063 1.814565 18 1 0 1.406661 0.027530 3.184092 19 1 0 -0.556881 0.850071 1.928448 20 1 0 -0.552127 -0.906964 1.911946 21 1 0 0.406309 -0.926523 -0.367738 22 1 0 -1.053066 0.049642 -0.358820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532437 0.000000 3 C 2.527707 1.532526 0.000000 4 C 2.954863 2.533909 1.532967 0.000000 5 C 2.564730 2.994737 2.563121 1.534753 0.000000 6 C 1.532437 2.531618 2.954144 2.524000 1.539655 7 H 2.174167 3.484571 3.945998 3.467525 2.161012 8 H 2.159560 2.817462 3.373650 2.814554 2.149262 9 O 3.019083 3.579754 2.967086 2.378944 1.450301 10 H 3.310820 4.197593 3.826739 3.228349 1.976396 11 C 3.906747 4.380188 3.904949 2.523091 1.528747 12 H 4.719957 5.003774 4.213350 2.752422 2.166559 13 H 4.228483 5.015409 4.723671 3.478775 2.171863 14 H 4.192726 4.527219 4.200313 2.799683 2.175113 15 H 3.373290 2.819591 2.159035 1.095071 2.140892 16 H 3.941970 3.485032 2.174261 1.094100 2.150796 17 H 2.813442 2.158284 1.094224 2.159328 2.861429 18 H 3.478110 2.170024 1.094042 2.159297 3.496692 19 H 2.158868 1.097223 2.159349 2.816367 3.392014 20 H 2.169049 1.094045 2.169225 3.482503 3.991688 21 H 1.094522 2.157980 2.810582 3.368184 2.858358 22 H 1.093948 2.170634 3.478645 3.945034 3.500331 6 7 8 9 10 6 C 0.000000 7 H 1.095893 0.000000 8 H 1.095724 1.754670 0.000000 9 O 2.448112 2.684306 3.377312 0.000000 10 H 2.602648 2.423048 3.566093 0.965431 0.000000 11 C 2.527231 2.765789 2.694371 2.425835 2.595822 12 H 3.479614 3.759377 3.709599 2.667439 2.946220 13 H 2.772812 2.560541 3.022578 2.702697 2.459055 14 H 2.787372 3.140817 2.500924 3.382939 3.600878 15 H 2.809609 3.802143 2.657654 3.321563 4.066136 16 H 3.463853 4.283674 3.805582 2.570100 3.467994 17 H 3.373394 4.189128 4.053671 2.695009 3.546136 18 H 3.941753 4.977809 4.183501 3.944544 4.848742 19 H 2.811800 3.813724 2.654398 4.304866 4.906074 20 H 3.480688 4.317308 3.813311 4.343547 4.938774 21 H 2.159162 2.477272 3.059298 2.749757 2.945328 22 H 2.160013 2.507202 2.462055 4.011040 4.150155 11 12 13 14 15 11 C 0.000000 12 H 1.092567 0.000000 13 H 1.094089 1.772219 0.000000 14 H 1.092443 1.772508 1.767566 0.000000 15 H 2.684928 2.992764 3.708142 2.509862 0.000000 16 H 2.757328 2.535232 3.745982 3.159359 1.758087 17 H 4.272470 4.470642 4.974555 4.799156 3.058321 18 H 4.676367 4.855014 5.596495 4.839300 2.459510 19 H 4.542746 5.221420 5.235792 4.421633 2.659720 20 H 5.430797 6.018274 6.029472 5.618975 3.815867 21 H 4.269836 4.969621 4.477560 4.788464 4.048415 22 H 4.681370 5.596028 4.876325 4.831497 4.187433 16 17 18 19 20 16 H 0.000000 17 H 2.473195 0.000000 18 H 2.510982 1.755687 0.000000 19 H 3.818766 3.059043 2.471581 0.000000 20 H 4.317334 2.471781 2.515648 1.757118 0.000000 21 H 4.176899 2.654488 3.811353 3.058838 2.473043 22 H 4.976355 3.812735 4.313116 2.473556 2.514440 21 22 21 H 0.000000 22 H 1.755777 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313939 1.271938 0.128254 2 6 0 2.080219 0.006451 -0.271396 3 6 0 1.331131 -1.255356 0.170587 4 6 0 -0.105254 -1.272495 -0.364662 5 6 0 -0.902716 -0.011087 -0.006370 6 6 0 -0.119850 1.251014 -0.412276 7 1 0 -0.670639 2.136333 -0.074899 8 1 0 -0.096721 1.299951 -1.506663 9 8 0 -1.066643 -0.048022 1.434164 10 1 0 -1.550795 0.743271 1.701576 11 6 0 -2.282058 -0.032653 -0.665171 12 1 0 -2.835507 -0.923888 -0.360052 13 1 0 -2.862979 0.848051 -0.375477 14 1 0 -2.197046 -0.034940 -1.754299 15 1 0 -0.084651 -1.357198 -1.456258 16 1 0 -0.645739 -2.146404 0.011122 17 1 0 1.312636 -1.302227 1.263650 18 1 0 1.858434 -2.149995 -0.173650 19 1 0 2.207006 -0.010583 -1.361136 20 1 0 3.085362 0.020618 0.160371 21 1 0 1.290393 1.351802 1.219604 22 1 0 1.830918 2.162507 -0.240992 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0931089 1.7248602 1.4927960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.8986637178 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.28D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000097 0.000026 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6377292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1427 659. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1107 484. Error on total polarization charges = 0.01497 SCF Done: E(RB3LYP) = -350.527782304 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000007019 -0.000001916 -0.000001506 2 6 -0.000001647 0.000004766 0.000002970 3 6 0.000007834 -0.000001484 0.000002185 4 6 0.000003066 0.000008792 0.000029329 5 6 0.000011483 -0.000058039 -0.000007251 6 6 -0.000050907 0.000016621 -0.000020532 7 1 0.000003535 -0.000005477 0.000002489 8 1 -0.000004414 -0.000005757 0.000002192 9 8 0.000005600 0.000013124 0.000006250 10 1 -0.000004417 -0.000003865 0.000007182 11 6 0.000149853 0.000037741 0.000033875 12 1 -0.000104847 -0.000006560 -0.000032857 13 1 -0.000016735 -0.000002015 -0.000011247 14 1 -0.000012438 0.000001641 -0.000007749 15 1 0.000001795 -0.000002191 -0.000016694 16 1 0.000004322 0.000002891 -0.000000842 17 1 0.000001463 0.000003314 -0.000000681 18 1 -0.000003777 0.000000838 0.000002167 19 1 0.000002646 0.000002994 -0.000000506 20 1 0.000002042 -0.000000381 0.000003126 21 1 0.000000781 -0.000000412 0.000003594 22 1 -0.000002255 -0.000004625 0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149853 RMS 0.000026569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107675 RMS 0.000011376 Search for a local minimum. Step number 17 out of a maximum of 132 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 7 8 9 10 11 12 13 14 15 16 17 DE= -2.11D-06 DEPred=-1.39D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.4270D+00 3.3117D-02 Trust test= 1.52D+00 RLast= 1.10D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00250 0.00285 0.00474 0.00484 0.00569 Eigenvalues --- 0.01821 0.01986 0.03567 0.03788 0.04074 Eigenvalues --- 0.04142 0.04725 0.04808 0.04911 0.05413 Eigenvalues --- 0.05727 0.06268 0.06332 0.06641 0.07252 Eigenvalues --- 0.08005 0.08054 0.08083 0.08109 0.08272 Eigenvalues --- 0.08426 0.08603 0.08642 0.12053 0.12238 Eigenvalues --- 0.14207 0.15430 0.15919 0.15993 0.16110 Eigenvalues --- 0.17104 0.17816 0.20686 0.25273 0.27502 Eigenvalues --- 0.27700 0.28163 0.28906 0.29079 0.31611 Eigenvalues --- 0.31904 0.31906 0.31932 0.31951 0.31955 Eigenvalues --- 0.31963 0.32007 0.32030 0.32115 0.33710 Eigenvalues --- 0.34860 0.34942 0.42953 0.49503 0.53516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.48171623D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97081 0.31316 -0.69247 0.40850 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016417 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89589 0.00000 0.00000 0.00000 0.00000 2.89589 R2 2.89589 -0.00000 0.00000 -0.00002 -0.00001 2.89587 R3 2.06835 -0.00000 -0.00001 0.00000 -0.00001 2.06834 R4 2.06726 0.00000 0.00001 -0.00000 0.00001 2.06727 R5 2.89606 0.00000 0.00000 0.00001 0.00001 2.89606 R6 2.07345 0.00000 -0.00000 0.00000 0.00000 2.07345 R7 2.06745 0.00000 0.00001 -0.00001 0.00000 2.06745 R8 2.89689 0.00000 0.00001 -0.00001 -0.00000 2.89688 R9 2.06778 -0.00000 -0.00001 0.00000 -0.00001 2.06778 R10 2.06744 0.00000 0.00001 -0.00000 0.00000 2.06744 R11 2.90026 0.00001 0.00012 -0.00002 0.00010 2.90036 R12 2.06938 -0.00001 -0.00003 -0.00000 -0.00003 2.06935 R13 2.06755 0.00000 0.00000 0.00001 0.00001 2.06756 R14 2.90953 0.00004 0.00022 -0.00001 0.00021 2.90974 R15 2.74067 -0.00001 0.00009 -0.00014 -0.00006 2.74062 R16 2.88891 0.00004 0.00007 0.00007 0.00014 2.88905 R17 2.07094 -0.00000 -0.00001 -0.00000 -0.00001 2.07093 R18 2.07062 -0.00000 -0.00001 -0.00001 -0.00002 2.07060 R19 1.82440 -0.00001 -0.00001 -0.00001 -0.00002 1.82438 R20 2.06465 -0.00011 -0.00017 -0.00009 -0.00026 2.06440 R21 2.06753 0.00001 0.00004 -0.00001 0.00003 2.06755 R22 2.06442 0.00001 0.00001 0.00001 0.00002 2.06444 A1 1.94399 0.00000 -0.00003 -0.00000 -0.00004 1.94395 A2 1.90821 -0.00000 0.00001 0.00000 0.00001 1.90822 A3 1.92617 -0.00000 -0.00004 0.00001 -0.00003 1.92613 A4 1.90983 0.00000 0.00001 0.00000 0.00001 1.90984 A5 1.91157 -0.00000 0.00004 0.00001 0.00004 1.91162 A6 1.86223 0.00000 0.00002 -0.00002 0.00001 1.86223 A7 1.93938 0.00001 0.00003 -0.00001 0.00002 1.93940 A8 1.90669 -0.00000 -0.00003 0.00001 -0.00002 1.90667 A9 1.92388 -0.00000 0.00000 -0.00001 -0.00000 1.92387 A10 1.90724 -0.00000 -0.00001 -0.00000 -0.00002 1.90723 A11 1.92401 -0.00000 -0.00002 0.00001 -0.00001 1.92400 A12 1.86084 0.00000 0.00003 -0.00000 0.00003 1.86087 A13 1.94605 0.00000 -0.00003 -0.00000 -0.00003 1.94601 A14 1.90882 0.00000 -0.00000 -0.00000 -0.00000 1.90882 A15 1.92512 -0.00001 -0.00005 0.00000 -0.00005 1.92507 A16 1.90972 -0.00000 -0.00002 0.00000 -0.00002 1.90970 A17 1.90986 0.00000 0.00007 0.00000 0.00007 1.90994 A18 1.86234 0.00000 0.00004 -0.00000 0.00003 1.86237 A19 1.97813 -0.00000 -0.00004 -0.00002 -0.00006 1.97807 A20 1.90846 0.00001 0.00004 0.00003 0.00007 1.90853 A21 1.93038 0.00000 0.00005 0.00000 0.00005 1.93043 A22 1.88185 -0.00001 -0.00008 -0.00002 -0.00010 1.88175 A23 1.89613 0.00000 -0.00003 0.00002 -0.00001 1.89612 A24 1.86490 0.00000 0.00006 -0.00000 0.00006 1.86496 A25 1.92622 0.00000 -0.00002 0.00000 -0.00001 1.92620 A26 1.84386 -0.00000 -0.00008 0.00007 -0.00001 1.84385 A27 1.93545 -0.00000 -0.00003 -0.00004 -0.00006 1.93538 A28 1.91793 0.00001 0.00007 0.00003 0.00010 1.91803 A29 1.93556 -0.00000 -0.00000 -0.00003 -0.00003 1.93553 A30 1.90255 -0.00000 0.00006 -0.00003 0.00002 1.90257 A31 1.97571 -0.00001 -0.00009 0.00000 -0.00009 1.97562 A32 1.92903 0.00000 0.00006 -0.00001 0.00006 1.92909 A33 1.90915 0.00000 0.00001 -0.00001 -0.00000 1.90915 A34 1.90234 0.00000 -0.00005 -0.00001 -0.00005 1.90229 A35 1.88668 0.00000 0.00001 0.00001 0.00002 1.88670 A36 1.85668 0.00000 0.00008 0.00001 0.00008 1.85677 A37 1.88697 -0.00000 0.00006 -0.00001 0.00005 1.88702 A38 1.92646 -0.00001 0.00000 -0.00001 -0.00000 1.92646 A39 1.93223 -0.00001 0.00000 -0.00008 -0.00008 1.93214 A40 1.93848 -0.00001 -0.00004 -0.00003 -0.00006 1.93841 A41 1.88991 0.00001 0.00008 0.00007 0.00015 1.89006 A42 1.89245 0.00001 0.00007 0.00003 0.00009 1.89254 A43 1.88282 0.00000 -0.00011 0.00003 -0.00009 1.88273 D1 -0.95997 -0.00000 -0.00014 0.00001 -0.00014 -0.96010 D2 1.14566 -0.00000 -0.00016 0.00001 -0.00015 1.14551 D3 -3.09828 -0.00000 -0.00014 0.00001 -0.00014 -3.09841 D4 1.15285 -0.00000 -0.00015 0.00001 -0.00014 1.15271 D5 -3.02471 -0.00000 -0.00016 0.00001 -0.00016 -3.02487 D6 -0.98547 -0.00000 -0.00015 0.00001 -0.00014 -0.98561 D7 -3.08718 -0.00000 -0.00014 -0.00000 -0.00015 -3.08733 D8 -0.98156 -0.00000 -0.00016 -0.00001 -0.00016 -0.98172 D9 1.05769 -0.00000 -0.00014 -0.00001 -0.00015 1.05754 D10 0.95043 -0.00000 0.00010 -0.00001 0.00009 0.95052 D11 3.09001 -0.00000 0.00002 -0.00002 -0.00000 3.09001 D12 -1.15453 -0.00000 0.00015 -0.00002 0.00013 -1.15440 D13 -1.16144 -0.00000 0.00011 -0.00001 0.00009 -1.16135 D14 0.97814 -0.00000 0.00002 -0.00002 0.00000 0.97814 D15 3.01679 0.00000 0.00015 -0.00002 0.00013 3.01692 D16 3.08608 -0.00000 0.00005 0.00000 0.00005 3.08613 D17 -1.05752 -0.00000 -0.00003 -0.00001 -0.00004 -1.05756 D18 0.98112 -0.00000 0.00010 -0.00001 0.00009 0.98121 D19 0.95645 0.00000 0.00010 0.00002 0.00012 0.95657 D20 -1.15797 0.00000 0.00014 0.00002 0.00017 -1.15780 D21 3.08217 0.00000 0.00013 0.00003 0.00016 3.08233 D22 -1.14885 -0.00000 0.00012 0.00002 0.00014 -1.14871 D23 3.01991 -0.00000 0.00017 0.00002 0.00019 3.02010 D24 0.97687 0.00000 0.00015 0.00003 0.00018 0.97705 D25 3.09468 -0.00000 0.00011 0.00001 0.00012 3.09480 D26 0.98027 0.00000 0.00015 0.00002 0.00017 0.98044 D27 -1.06278 0.00000 0.00014 0.00002 0.00016 -1.06262 D28 -0.94470 0.00000 -0.00004 -0.00004 -0.00008 -0.94478 D29 1.15522 -0.00001 -0.00013 -0.00007 -0.00020 1.15502 D30 -3.07893 0.00000 -0.00001 -0.00005 -0.00006 -3.07898 D31 1.16919 0.00000 -0.00007 -0.00004 -0.00012 1.16908 D32 -3.01407 -0.00001 -0.00017 -0.00007 -0.00024 -3.01431 D33 -0.96503 0.00000 -0.00004 -0.00005 -0.00009 -0.96513 D34 -3.07923 0.00000 -0.00000 -0.00005 -0.00005 -3.07928 D35 -0.97931 -0.00000 -0.00010 -0.00007 -0.00017 -0.97948 D36 1.06973 0.00000 0.00003 -0.00006 -0.00003 1.06970 D37 0.90543 0.00000 0.00006 0.00003 0.00010 0.90553 D38 -1.16693 -0.00000 0.00004 -0.00005 -0.00001 -1.16694 D39 3.05737 -0.00000 0.00003 -0.00003 0.00000 3.05737 D40 -1.20953 0.00000 0.00009 0.00003 0.00012 -1.20941 D41 3.00129 -0.00000 0.00006 -0.00005 0.00002 3.00130 D42 0.94240 -0.00000 0.00006 -0.00003 0.00002 0.94243 D43 3.05859 0.00000 0.00007 0.00004 0.00011 3.05870 D44 0.98622 -0.00000 0.00005 -0.00004 0.00000 0.98623 D45 -1.07266 0.00000 0.00004 -0.00003 0.00001 -1.07265 D46 -0.90880 -0.00000 -0.00009 -0.00002 -0.00011 -0.90891 D47 -3.06314 -0.00000 -0.00007 -0.00001 -0.00008 -3.06322 D48 1.20886 -0.00001 -0.00014 -0.00002 -0.00015 1.20870 D49 1.11781 -0.00000 -0.00015 0.00009 -0.00007 1.11774 D50 -1.03653 -0.00000 -0.00013 0.00010 -0.00004 -1.03657 D51 -3.04772 -0.00000 -0.00020 0.00009 -0.00012 -3.04783 D52 -3.06068 0.00000 -0.00004 0.00005 0.00001 -3.06067 D53 1.06817 0.00000 -0.00002 0.00006 0.00004 1.06821 D54 -0.94301 -0.00000 -0.00009 0.00005 -0.00004 -0.94306 D55 3.12148 -0.00000 -0.00107 0.00003 -0.00104 3.12044 D56 1.04362 -0.00000 -0.00104 -0.00003 -0.00107 1.04255 D57 -1.08091 -0.00001 -0.00112 0.00001 -0.00111 -1.08202 D58 1.00943 -0.00000 -0.00006 0.00002 -0.00004 1.00939 D59 3.10175 0.00000 0.00004 0.00005 0.00009 3.10184 D60 -1.09014 -0.00000 -0.00012 0.00001 -0.00011 -1.09026 D61 -3.12721 -0.00000 -0.00011 -0.00002 -0.00013 -3.12733 D62 -1.03488 0.00000 -0.00000 0.00001 0.00000 -1.03488 D63 1.05641 -0.00001 -0.00017 -0.00003 -0.00020 1.05621 D64 -1.01341 0.00000 0.00002 -0.00002 -0.00001 -1.01342 D65 1.07892 0.00001 0.00012 0.00001 0.00012 1.07904 D66 -3.11298 -0.00000 -0.00005 -0.00003 -0.00008 -3.11306 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-3.712047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5324 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5325 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,20) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.533 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0942 -DE/DX = 0.0 ! ! R10 R(3,18) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5348 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4503 -DE/DX = 0.0 ! ! R16 R(5,11) 1.5287 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0959 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0957 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9654 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0926 -DE/DX = -0.0001 ! ! R21 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3821 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3326 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.3612 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.425 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.5249 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.6977 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1183 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.2455 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.23 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.2769 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.2378 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.6186 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5002 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.3675 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.3011 -DE/DX = 0.0 ! ! A16 A(4,3,17) 109.4189 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.4271 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.7042 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.3387 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.3468 -DE/DX = 0.0 ! ! A21 A(3,4,16) 110.6025 -DE/DX = 0.0 ! ! A22 A(5,4,15) 107.822 -DE/DX = 0.0 ! ! A23 A(5,4,16) 108.64 -DE/DX = 0.0 ! ! A24 A(15,4,16) 106.8511 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.3641 -DE/DX = 0.0 ! ! A26 A(4,5,9) 105.6452 -DE/DX = 0.0 ! ! A27 A(4,5,11) 110.893 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.8895 -DE/DX = 0.0 ! ! A29 A(6,5,11) 110.8994 -DE/DX = 0.0 ! ! A30 A(9,5,11) 109.0078 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.1998 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.5253 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.3863 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.9962 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.0988 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.3802 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.1154 -DE/DX = 0.0 ! ! A38 A(5,11,12) 110.3779 -DE/DX = 0.0 ! ! A39 A(5,11,13) 110.7083 -DE/DX = 0.0 ! ! A40 A(5,11,14) 111.0665 -DE/DX = 0.0 ! ! A41 A(12,11,13) 108.2837 -DE/DX = 0.0 ! ! A42 A(12,11,14) 108.4291 -DE/DX = 0.0 ! ! A43 A(13,11,14) 107.8774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.002 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 65.6415 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.5182 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 66.0532 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -173.3033 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -56.463 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -176.8826 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.2391 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.6012 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.4554 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.0445 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.1497 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -66.5457 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 56.0434 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 172.8491 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.8194 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -60.5916 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 56.2142 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.8006 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -66.3466 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 176.5956 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -65.8244 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 173.0284 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 55.9706 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 177.3123 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 56.1651 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -60.8927 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.1275 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 66.1892 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -176.4096 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 66.9898 -DE/DX = 0.0 ! ! D32 D(17,3,4,15) -172.6936 -DE/DX = 0.0 ! ! D33 D(17,3,4,16) -55.2923 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) -176.4269 -DE/DX = 0.0 ! ! D35 D(18,3,4,15) -56.1102 -DE/DX = 0.0 ! ! D36 D(18,3,4,16) 61.291 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 51.8774 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -66.8603 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 175.1744 -DE/DX = 0.0 ! ! D40 D(15,4,5,6) -69.3011 -DE/DX = 0.0 ! ! D41 D(15,4,5,9) 171.9611 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 53.9958 -DE/DX = 0.0 ! ! D43 D(16,4,5,6) 175.2442 -DE/DX = 0.0 ! ! D44 D(16,4,5,9) 56.5064 -DE/DX = 0.0 ! ! D45 D(16,4,5,11) -61.4589 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.0707 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.5053 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 69.2625 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 64.0456 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -59.3889 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -174.6212 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -175.3639 -DE/DX = 0.0 ! ! D53 D(11,5,6,7) 61.2015 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) -54.0308 -DE/DX = 0.0 ! ! D55 D(4,5,9,10) 178.8477 -DE/DX = 0.0 ! ! D56 D(6,5,9,10) 59.7948 -DE/DX = 0.0 ! ! D57 D(11,5,9,10) -61.9315 -DE/DX = 0.0 ! ! D58 D(4,5,11,12) 57.836 -DE/DX = 0.0 ! ! D59 D(4,5,11,13) 177.7174 -DE/DX = 0.0 ! ! D60 D(4,5,11,14) -62.4605 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -179.1757 -DE/DX = 0.0 ! ! D62 D(6,5,11,13) -59.2943 -DE/DX = 0.0 ! ! D63 D(6,5,11,14) 60.5278 -DE/DX = 0.0 ! ! D64 D(9,5,11,12) -58.0641 -DE/DX = 0.0 ! ! D65 D(9,5,11,13) 61.8174 -DE/DX = 0.0 ! ! D66 D(9,5,11,14) -178.3606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025942 0.003418 0.014815 2 6 0 -0.016704 -0.025467 1.546952 3 6 0 1.416011 -0.012552 2.090825 4 6 0 2.213923 1.176609 1.543815 5 6 0 2.211552 1.256992 0.011171 6 6 0 0.770057 1.195863 -0.526319 7 1 0 0.798391 1.173697 -1.621622 8 1 0 0.263623 2.127142 -0.249095 9 8 0 2.956807 0.098441 -0.442400 10 1 0 2.961965 0.103936 -1.407802 11 6 0 2.919508 2.523839 -0.469419 12 1 0 3.945674 2.551383 -0.095350 13 1 0 2.951599 2.558099 -1.562500 14 1 0 2.400708 3.419836 -0.120898 15 1 0 1.786396 2.108308 1.928962 16 1 0 3.250940 1.136461 1.890284 17 1 0 1.917441 -0.945063 1.814565 18 1 0 1.406661 0.027530 3.184092 19 1 0 -0.556881 0.850071 1.928448 20 1 0 -0.552127 -0.906964 1.911946 21 1 0 0.406309 -0.926523 -0.367738 22 1 0 -1.053066 0.049642 -0.358820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532437 0.000000 3 C 2.527707 1.532526 0.000000 4 C 2.954863 2.533909 1.532967 0.000000 5 C 2.564730 2.994737 2.563121 1.534753 0.000000 6 C 1.532437 2.531618 2.954144 2.524000 1.539655 7 H 2.174167 3.484571 3.945998 3.467525 2.161012 8 H 2.159560 2.817462 3.373650 2.814554 2.149262 9 O 3.019083 3.579754 2.967086 2.378944 1.450301 10 H 3.310820 4.197593 3.826739 3.228349 1.976396 11 C 3.906747 4.380188 3.904949 2.523091 1.528747 12 H 4.719957 5.003774 4.213350 2.752422 2.166559 13 H 4.228483 5.015409 4.723671 3.478775 2.171863 14 H 4.192726 4.527219 4.200313 2.799683 2.175113 15 H 3.373290 2.819591 2.159035 1.095071 2.140892 16 H 3.941970 3.485032 2.174261 1.094100 2.150796 17 H 2.813442 2.158284 1.094224 2.159328 2.861429 18 H 3.478110 2.170024 1.094042 2.159297 3.496692 19 H 2.158868 1.097223 2.159349 2.816367 3.392014 20 H 2.169049 1.094045 2.169225 3.482503 3.991688 21 H 1.094522 2.157980 2.810582 3.368184 2.858358 22 H 1.093948 2.170634 3.478645 3.945034 3.500331 6 7 8 9 10 6 C 0.000000 7 H 1.095893 0.000000 8 H 1.095724 1.754670 0.000000 9 O 2.448112 2.684306 3.377312 0.000000 10 H 2.602648 2.423048 3.566093 0.965431 0.000000 11 C 2.527231 2.765789 2.694371 2.425835 2.595822 12 H 3.479614 3.759377 3.709599 2.667439 2.946220 13 H 2.772812 2.560541 3.022578 2.702697 2.459055 14 H 2.787372 3.140817 2.500924 3.382939 3.600878 15 H 2.809609 3.802143 2.657654 3.321563 4.066136 16 H 3.463853 4.283674 3.805582 2.570100 3.467994 17 H 3.373394 4.189128 4.053671 2.695009 3.546136 18 H 3.941753 4.977809 4.183501 3.944544 4.848742 19 H 2.811800 3.813724 2.654398 4.304866 4.906074 20 H 3.480688 4.317308 3.813311 4.343547 4.938774 21 H 2.159162 2.477272 3.059298 2.749757 2.945328 22 H 2.160013 2.507202 2.462055 4.011040 4.150155 11 12 13 14 15 11 C 0.000000 12 H 1.092567 0.000000 13 H 1.094089 1.772219 0.000000 14 H 1.092443 1.772508 1.767566 0.000000 15 H 2.684928 2.992764 3.708142 2.509862 0.000000 16 H 2.757328 2.535232 3.745982 3.159359 1.758087 17 H 4.272470 4.470642 4.974555 4.799156 3.058321 18 H 4.676367 4.855014 5.596495 4.839300 2.459510 19 H 4.542746 5.221420 5.235792 4.421633 2.659720 20 H 5.430797 6.018274 6.029472 5.618975 3.815867 21 H 4.269836 4.969621 4.477560 4.788464 4.048415 22 H 4.681370 5.596028 4.876325 4.831497 4.187433 16 17 18 19 20 16 H 0.000000 17 H 2.473195 0.000000 18 H 2.510982 1.755687 0.000000 19 H 3.818766 3.059043 2.471581 0.000000 20 H 4.317334 2.471781 2.515648 1.757118 0.000000 21 H 4.176899 2.654488 3.811353 3.058838 2.473043 22 H 4.976355 3.812735 4.313116 2.473556 2.514440 21 22 21 H 0.000000 22 H 1.755777 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313939 1.271938 0.128254 2 6 0 2.080219 0.006451 -0.271396 3 6 0 1.331131 -1.255356 0.170587 4 6 0 -0.105254 -1.272495 -0.364662 5 6 0 -0.902716 -0.011087 -0.006370 6 6 0 -0.119850 1.251014 -0.412276 7 1 0 -0.670639 2.136333 -0.074899 8 1 0 -0.096721 1.299951 -1.506663 9 8 0 -1.066643 -0.048022 1.434164 10 1 0 -1.550795 0.743271 1.701576 11 6 0 -2.282058 -0.032653 -0.665171 12 1 0 -2.835507 -0.923888 -0.360052 13 1 0 -2.862979 0.848051 -0.375477 14 1 0 -2.197046 -0.034940 -1.754299 15 1 0 -0.084651 -1.357198 -1.456258 16 1 0 -0.645739 -2.146404 0.011122 17 1 0 1.312636 -1.302227 1.263650 18 1 0 1.858434 -2.149995 -0.173650 19 1 0 2.207006 -0.010583 -1.361136 20 1 0 3.085362 0.020618 0.160371 21 1 0 1.290393 1.351802 1.219604 22 1 0 1.830918 2.162507 -0.240992 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0931089 1.7248602 1.4927960 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12188 -10.22494 -10.16131 -10.16045 -10.15882 Alpha occ. eigenvalues -- -10.15858 -10.15826 -10.15629 -1.02136 -0.82567 Alpha occ. eigenvalues -- -0.75970 -0.74287 -0.68043 -0.61592 -0.58978 Alpha occ. eigenvalues -- -0.55530 -0.48546 -0.47398 -0.45017 -0.44371 Alpha occ. eigenvalues -- -0.42114 -0.41723 -0.39025 -0.37758 -0.37274 Alpha occ. eigenvalues -- -0.36298 -0.35135 -0.33707 -0.32010 -0.31314 Alpha occ. eigenvalues -- -0.29778 -0.27525 Alpha virt. eigenvalues -- -0.00049 0.01815 0.02363 0.02637 0.04164 Alpha virt. eigenvalues -- 0.04377 0.04886 0.05366 0.05911 0.07234 Alpha virt. eigenvalues -- 0.08128 0.08726 0.08998 0.09533 0.09662 Alpha virt. eigenvalues -- 0.10279 0.11938 0.12819 0.13325 0.14214 Alpha virt. eigenvalues -- 0.14409 0.14936 0.14999 0.17046 0.17493 Alpha virt. eigenvalues -- 0.17621 0.18464 0.18830 0.19054 0.19826 Alpha virt. eigenvalues -- 0.20053 0.20259 0.21122 0.22553 0.22859 Alpha virt. eigenvalues -- 0.23376 0.24301 0.24405 0.26293 0.26717 Alpha virt. eigenvalues -- 0.27117 0.27366 0.28379 0.29104 0.29185 Alpha virt. eigenvalues -- 0.29761 0.30543 0.31919 0.32587 0.33504 Alpha virt. eigenvalues -- 0.34041 0.34481 0.37582 0.38619 0.41425 Alpha virt. eigenvalues -- 0.41981 0.43496 0.44350 0.45826 0.47286 Alpha virt. eigenvalues -- 0.47745 0.51474 0.53556 0.53766 0.54367 Alpha virt. eigenvalues -- 0.54651 0.55808 0.55926 0.58647 0.59424 Alpha virt. eigenvalues -- 0.60061 0.61093 0.61300 0.62908 0.63781 Alpha virt. eigenvalues -- 0.64749 0.65595 0.66221 0.67563 0.68598 Alpha virt. eigenvalues -- 0.69525 0.71077 0.71991 0.73331 0.73719 Alpha virt. eigenvalues -- 0.74171 0.74512 0.74854 0.76166 0.77873 Alpha virt. eigenvalues -- 0.81780 0.83904 0.86640 0.86829 0.88436 Alpha virt. eigenvalues -- 0.92512 0.93579 0.95204 0.95760 0.98165 Alpha virt. eigenvalues -- 0.99480 1.02109 1.03556 1.05054 1.08737 Alpha virt. eigenvalues -- 1.10425 1.11866 1.13996 1.15613 1.16959 Alpha virt. eigenvalues -- 1.19696 1.20794 1.23093 1.24372 1.26066 Alpha virt. eigenvalues -- 1.26641 1.27451 1.29827 1.31477 1.31898 Alpha virt. eigenvalues -- 1.32340 1.35141 1.37072 1.37615 1.39379 Alpha virt. eigenvalues -- 1.39696 1.40922 1.41474 1.43808 1.45126 Alpha virt. eigenvalues -- 1.46606 1.46974 1.51049 1.55256 1.57871 Alpha virt. eigenvalues -- 1.60249 1.67817 1.72432 1.76424 1.77634 Alpha virt. eigenvalues -- 1.78324 1.79715 1.82990 1.83729 1.86628 Alpha virt. eigenvalues -- 1.88944 1.90856 1.92587 1.93995 1.94293 Alpha virt. eigenvalues -- 2.02297 2.02554 2.08021 2.11278 2.12006 Alpha virt. eigenvalues -- 2.14097 2.16712 2.18251 2.22617 2.23254 Alpha virt. eigenvalues -- 2.24537 2.28008 2.28680 2.30407 2.33796 Alpha virt. eigenvalues -- 2.35117 2.35535 2.35959 2.36862 2.37747 Alpha virt. eigenvalues -- 2.40929 2.41282 2.42200 2.45547 2.47067 Alpha virt. eigenvalues -- 2.50087 2.54086 2.54723 2.58741 2.61275 Alpha virt. eigenvalues -- 2.65983 2.67324 2.70017 2.73857 2.75884 Alpha virt. eigenvalues -- 2.76923 2.78998 2.81421 2.85106 2.87166 Alpha virt. eigenvalues -- 2.87853 2.88261 2.90195 2.92224 2.95061 Alpha virt. eigenvalues -- 2.97392 2.99063 3.01784 3.05827 3.18985 Alpha virt. eigenvalues -- 3.23799 3.27400 3.30928 3.31133 3.32087 Alpha virt. eigenvalues -- 3.34685 3.36324 3.37276 3.41955 3.46145 Alpha virt. eigenvalues -- 3.47327 3.48916 3.50951 3.51650 3.53464 Alpha virt. eigenvalues -- 3.55444 3.57422 3.58483 3.60747 3.62732 Alpha virt. eigenvalues -- 3.63672 3.63789 3.65753 3.69326 3.70829 Alpha virt. eigenvalues -- 3.73015 3.73368 3.74703 3.75912 3.79900 Alpha virt. eigenvalues -- 3.81332 3.84482 3.86522 3.90599 3.94717 Alpha virt. eigenvalues -- 4.02981 4.07121 4.10247 4.15939 4.23900 Alpha virt. eigenvalues -- 4.24571 4.27754 4.27797 4.28654 4.30967 Alpha virt. eigenvalues -- 4.37562 4.40570 4.44616 4.51040 4.55011 Alpha virt. eigenvalues -- 4.57699 4.59168 5.20081 5.47084 5.81398 Alpha virt. eigenvalues -- 6.92652 7.04470 7.11203 7.20673 7.37054 Alpha virt. eigenvalues -- 23.81448 23.91553 23.97364 23.99605 24.03006 Alpha virt. eigenvalues -- 24.03567 24.15247 50.04896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454047 0.152076 -0.007866 0.136731 -0.023883 0.030356 2 C 0.152076 5.254129 0.058828 -0.038567 0.098032 -0.135288 3 C -0.007866 0.058828 5.554356 0.028671 -0.038523 0.152846 4 C 0.136731 -0.038567 0.028671 5.625013 0.187341 -0.244883 5 C -0.023883 0.098032 -0.038523 0.187341 5.441522 -0.072708 6 C 0.030356 -0.135288 0.152846 -0.244883 -0.072708 5.733793 7 H 0.005532 0.011158 -0.010138 0.013692 -0.007970 0.369924 8 H -0.067941 -0.005369 0.016996 -0.007213 -0.047230 0.454704 9 O -0.014643 -0.028009 -0.017057 -0.094055 0.172488 0.061820 10 H -0.016114 0.001510 0.008437 0.009820 0.064537 -0.020163 11 C -0.125627 0.026695 -0.143060 -0.090616 -0.156204 0.141808 12 H -0.002253 0.000326 0.001908 -0.032448 -0.070678 0.035562 13 H 0.001594 0.000073 -0.002143 0.029150 -0.041520 -0.033876 14 H -0.002545 0.000065 -0.003029 -0.008578 0.013977 -0.028497 15 H 0.008865 -0.002792 -0.055971 0.446336 -0.040711 -0.011063 16 H -0.008649 0.009717 0.005179 0.357572 -0.024206 0.025660 17 H -0.015936 -0.046930 0.460964 -0.085102 0.018453 0.009169 18 H 0.016099 -0.033088 0.409116 -0.031543 -0.005791 -0.001033 19 H -0.079805 0.470065 -0.077046 -0.002291 0.013255 0.007201 20 H -0.033831 0.400180 -0.032620 0.012530 -0.003545 0.012925 21 H 0.462539 -0.047766 -0.014006 0.013359 0.003783 -0.079625 22 H 0.409404 -0.034891 0.015057 -0.005717 -0.001323 -0.027939 7 8 9 10 11 12 1 C 0.005532 -0.067941 -0.014643 -0.016114 -0.125627 -0.002253 2 C 0.011158 -0.005369 -0.028009 0.001510 0.026695 0.000326 3 C -0.010138 0.016996 -0.017057 0.008437 -0.143060 0.001908 4 C 0.013692 -0.007213 -0.094055 0.009820 -0.090616 -0.032448 5 C -0.007970 -0.047230 0.172488 0.064537 -0.156204 -0.070678 6 C 0.369924 0.454704 0.061820 -0.020163 0.141808 0.035562 7 H 0.592543 -0.037669 -0.012024 0.002816 -0.032830 -0.000403 8 H -0.037669 0.573599 0.007197 0.000118 -0.005493 -0.000058 9 O -0.012024 0.007197 8.237106 0.268476 -0.038658 -0.005758 10 H 0.002816 0.000118 0.268476 0.430942 -0.030484 0.000108 11 C -0.032830 -0.005493 -0.038658 -0.030484 5.658155 0.441388 12 H -0.000403 -0.000058 -0.005758 0.000108 0.441388 0.554108 13 H 0.004042 0.000279 -0.009809 0.002425 0.419539 -0.026690 14 H 0.000458 0.001633 0.008337 -0.000252 0.398973 -0.030193 15 H -0.000076 -0.002057 0.007192 -0.000546 -0.005612 0.000186 16 H -0.000396 -0.000037 -0.004757 0.000577 -0.019185 0.004117 17 H -0.000021 -0.000429 -0.003177 -0.000186 0.003186 -0.000005 18 H 0.000129 -0.000060 -0.000174 0.000046 0.000158 -0.000006 19 H -0.000095 0.000766 -0.000766 0.000047 0.006216 -0.000001 20 H -0.000359 -0.000006 0.000317 -0.000007 0.000974 -0.000004 21 H -0.006898 0.007575 -0.000880 0.000877 0.002610 -0.000001 22 H -0.005157 -0.007620 -0.000650 -0.000041 0.000767 0.000020 13 14 15 16 17 18 1 C 0.001594 -0.002545 0.008865 -0.008649 -0.015936 0.016099 2 C 0.000073 0.000065 -0.002792 0.009717 -0.046930 -0.033088 3 C -0.002143 -0.003029 -0.055971 0.005179 0.460964 0.409116 4 C 0.029150 -0.008578 0.446336 0.357572 -0.085102 -0.031543 5 C -0.041520 0.013977 -0.040711 -0.024206 0.018453 -0.005791 6 C -0.033876 -0.028497 -0.011063 0.025660 0.009169 -0.001033 7 H 0.004042 0.000458 -0.000076 -0.000396 -0.000021 0.000129 8 H 0.000279 0.001633 -0.002057 -0.000037 -0.000429 -0.000060 9 O -0.009809 0.008337 0.007192 -0.004757 -0.003177 -0.000174 10 H 0.002425 -0.000252 -0.000546 0.000577 -0.000186 0.000046 11 C 0.419539 0.398973 -0.005612 -0.019185 0.003186 0.000158 12 H -0.026690 -0.030193 0.000186 0.004117 -0.000005 -0.000006 13 H 0.559162 -0.030409 -0.000121 -0.000310 -0.000005 0.000022 14 H -0.030409 0.540234 0.001092 0.000253 0.000001 0.000007 15 H -0.000121 0.001092 0.575251 -0.036881 0.007449 -0.007776 16 H -0.000310 0.000253 -0.036881 0.593876 -0.007022 -0.004624 17 H -0.000005 0.000001 0.007449 -0.007022 0.588497 -0.040608 18 H 0.000022 0.000007 -0.007776 -0.004624 -0.040608 0.606611 19 H 0.000000 -0.000020 0.000700 -0.000067 0.007856 -0.007245 20 H -0.000004 0.000001 -0.000021 -0.000356 -0.007222 -0.004767 21 H 0.000020 0.000004 -0.000386 -0.000029 0.000678 -0.000109 22 H -0.000009 0.000003 -0.000043 0.000133 -0.000084 -0.000366 19 20 21 22 1 C -0.079805 -0.033831 0.462539 0.409404 2 C 0.470065 0.400180 -0.047766 -0.034891 3 C -0.077046 -0.032620 -0.014006 0.015057 4 C -0.002291 0.012530 0.013359 -0.005717 5 C 0.013255 -0.003545 0.003783 -0.001323 6 C 0.007201 0.012925 -0.079625 -0.027939 7 H -0.000095 -0.000359 -0.006898 -0.005157 8 H 0.000766 -0.000006 0.007575 -0.007620 9 O -0.000766 0.000317 -0.000880 -0.000650 10 H 0.000047 -0.000007 0.000877 -0.000041 11 C 0.006216 0.000974 0.002610 0.000767 12 H -0.000001 -0.000004 -0.000001 0.000020 13 H 0.000000 -0.000004 0.000020 -0.000009 14 H -0.000020 0.000001 0.000004 0.000003 15 H 0.000700 -0.000021 -0.000386 -0.000043 16 H -0.000067 -0.000356 -0.000029 0.000133 17 H 0.007856 -0.007222 0.000678 -0.000084 18 H -0.007245 -0.004767 -0.000109 -0.000366 19 H 0.600898 -0.040279 0.008017 -0.007299 20 H -0.040279 0.606826 -0.007140 -0.004777 21 H 0.008017 -0.007140 0.589961 -0.040520 22 H -0.007299 -0.004777 -0.040520 0.605521 Mulliken charges: 1 1 C -0.278151 2 C -0.110152 3 C -0.310899 4 C -0.219201 5 C 0.520904 6 C -0.380694 7 H 0.113739 8 H 0.118316 9 O -0.532517 10 H 0.277055 11 C -0.452700 12 H 0.130775 13 H 0.128590 14 H 0.138486 15 H 0.116985 16 H 0.109436 17 H 0.110475 18 H 0.105003 19 H 0.099894 20 H 0.101186 21 H 0.107938 22 H 0.105531 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064682 2 C 0.090927 3 C -0.095422 4 C 0.007221 5 C 0.520904 6 C -0.148638 9 O -0.255462 11 C -0.054849 Electronic spatial extent (au): = 989.2750 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4097 Y= 1.4420 Z= -1.4620 Tot= 2.0939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2431 YY= -51.1211 ZZ= -53.5717 XY= -2.5164 XZ= -0.1207 YZ= 2.8073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7356 YY= 0.8575 ZZ= -1.5931 XY= -2.5164 XZ= -0.1207 YZ= 2.8073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0327 YYY= 1.4427 ZZZ= 1.0790 XYY= -3.9772 XXY= 4.3992 XXZ= 4.6581 XZZ= -1.8126 YZZ= 5.3051 YYZ= 3.3274 XYZ= -4.6096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.1085 YYYY= -383.9004 ZZZZ= -222.5512 XXXY= -8.1056 XXXZ= -11.5213 YYYX= -2.8157 YYYZ= 2.9255 ZZZX= -8.1542 ZZZY= 10.8447 XXYY= -185.4115 XXZZ= -162.0029 YYZZ= -101.3930 XXYZ= 7.9320 YYXZ= -8.5796 ZZXY= -8.7085 N-N= 4.198986637178D+02 E-N=-1.655204614920D+03 KE= 3.489074217143D+02 B after Tr= -0.027800 0.017811 0.013910 Rot= 0.999996 0.001364 -0.000971 0.002108 Ang= 0.31 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 O,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 C,5,B10,6,A9,1,D8,0 H,11,B11,5,A10,6,D9,0 H,11,B12,5,A11,6,D10,0 H,11,B13,5,A12,6,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,2,A15,1,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,1,A17,6,D16,0 H,2,B19,1,A18,6,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53243715 B2=1.53252637 B3=1.53296689 B4=1.534753 B5=1.53243722 B6=1.09589339 B7=1.09572401 B8=1.45030107 B9=0.96543122 B10=1.52874715 B11=1.09256729 B12=1.09408914 B13=1.09244322 B14=1.09507072 B15=1.09410035 B16=1.09422442 B17=1.09404157 B18=1.0972225 B19=1.09404533 B20=1.09452163 B21=1.09394833 A1=111.11825436 A2=111.50022722 A3=113.33866741 A4=111.38214023 A5=110.52527735 A6=109.38630123 A7=109.8894831 A8=108.11537539 A9=110.89935363 A10=110.37792319 A11=110.70834972 A12=111.06646154 A13=109.34684835 A14=110.60249714 A15=109.36748269 A16=110.30113381 A17=109.24546499 A18=110.23004896 A19=109.33262103 A20=110.36115083 D1=54.80059755 D2=-54.12752298 D3=-55.00198554 D4=177.04450266 D5=-66.14973237 D6=64.04563685 D7=59.79477391 D8=-175.36391323 D9=-179.17570819 D10=-59.29427163 D11=60.52778495 D12=66.18915415 D13=-176.40958272 D14=-66.34663395 D15=176.59555014 D16=65.64154028 D17=-177.51816685 D18=66.05315994 D19=-176.88264164 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\04-Fe b-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geo m=Connectivity\\C7H14O 1-methylcyclohexanol\\0,1\C,-0.025941748,0.0034 182176,0.0148148286\C,-0.01670365,-0.0254670638,1.5469518707\C,1.41601 13685,-0.0125523333,2.0908249754\C,2.2139234857,1.1766087303,1.5438151 989\C,2.2115519404,1.2569920909,0.0111705325\C,0.7700572161,1.19586260 38,-0.526319038\H,0.7983911318,1.1736969857,-1.6216218293\H,0.26362274 05,2.1271423114,-0.2490946929\O,2.9568069401,0.0984405831,-0.442400387 5\H,2.9619653056,0.1039360658,-1.4078021849\C,2.9195081215,2.523838527 2,-0.4694186949\H,3.9456742783,2.5513834788,-0.0953497506\H,2.95159942 42,2.5580987727,-1.5625003122\H,2.4007076244,3.4198358765,-0.120897563 3\H,1.7863964682,2.1083075868,1.9289616207\H,3.2509399632,1.1364609975 ,1.890283886\H,1.9174411188,-0.9450627725,1.814565029\H,1.4066610836,0 .0275296732,3.1840920835\H,-0.5568807717,0.8500707404,1.9284481976\H,- 0.55212719,-0.9069636421,1.911945853\H,0.4063091346,-0.92652279,-0.367 7377738\H,-1.0530656877,0.0496418158,-0.3588196753\\Version=ES64L-G16R evC.01\State=1-A\HF=-350.5277823\RMSD=8.732e-09\RMSF=2.657e-05\Dipole= -0.4515421,0.5709812,-0.3856714\Quadrupole=-2.1828025,-0.7987154,2.981 5178,1.0543935,-0.7440848,0.3274463\PG=C01 [X(C7H14O1)]\\@ The archive entry for this job was punched. A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 4 hours 27 minutes 21.6 seconds. Elapsed time: 0 days 0 hours 22 minutes 27.4 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 07:57:43 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/562418/Gau-3198.chk" --------------------------- C7H14O 1-methylcyclohexanol --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.025941748,0.0034182176,0.0148148286 C,0,-0.01670365,-0.0254670638,1.5469518707 C,0,1.4160113685,-0.0125523333,2.0908249754 C,0,2.2139234857,1.1766087303,1.5438151989 C,0,2.2115519404,1.2569920909,0.0111705325 C,0,0.7700572161,1.1958626038,-0.526319038 H,0,0.7983911318,1.1736969857,-1.6216218293 H,0,0.2636227405,2.1271423114,-0.2490946929 O,0,2.9568069401,0.0984405831,-0.4424003875 H,0,2.9619653056,0.1039360658,-1.4078021849 C,0,2.9195081215,2.5238385272,-0.4694186949 H,0,3.9456742783,2.5513834788,-0.0953497506 H,0,2.9515994242,2.5580987727,-1.5625003122 H,0,2.4007076244,3.4198358765,-0.1208975633 H,0,1.7863964682,2.1083075868,1.9289616207 H,0,3.2509399632,1.1364609975,1.890283886 H,0,1.9174411188,-0.9450627725,1.814565029 H,0,1.4066610836,0.0275296732,3.1840920835 H,0,-0.5568807717,0.8500707404,1.9284481976 H,0,-0.55212719,-0.9069636421,1.911945853 H,0,0.4063091346,-0.92652279,-0.3677377738 H,0,-1.0530656877,0.0496418158,-0.3588196753 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5324 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5325 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0972 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.094 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.533 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0942 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.094 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5348 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5397 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.4503 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.5287 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(9,10) 0.9654 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3821 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.3326 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.3612 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 109.425 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.5249 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.6977 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1183 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 109.2455 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 110.23 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 109.2769 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 110.2378 calculate D2E/DX2 analytically ! ! A12 A(19,2,20) 106.6186 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5002 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 109.3675 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.3011 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 109.4189 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 109.4271 calculate D2E/DX2 analytically ! ! A18 A(17,3,18) 106.7042 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.3387 calculate D2E/DX2 analytically ! ! A20 A(3,4,15) 109.3468 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 110.6025 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 107.822 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 108.64 calculate D2E/DX2 analytically ! ! A24 A(15,4,16) 106.8511 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.3641 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 105.6452 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 110.893 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 109.8895 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 110.8994 calculate D2E/DX2 analytically ! ! A30 A(9,5,11) 109.0078 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.1998 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.5253 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.3863 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.9962 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.0988 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.3802 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 108.1154 calculate D2E/DX2 analytically ! ! A38 A(5,11,12) 110.3779 calculate D2E/DX2 analytically ! ! A39 A(5,11,13) 110.7083 calculate D2E/DX2 analytically ! ! A40 A(5,11,14) 111.0665 calculate D2E/DX2 analytically ! ! A41 A(12,11,13) 108.2837 calculate D2E/DX2 analytically ! ! A42 A(12,11,14) 108.4291 calculate D2E/DX2 analytically ! ! A43 A(13,11,14) 107.8774 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 65.6415 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -177.5182 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 66.0532 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,19) -173.3033 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,20) -56.463 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -176.8826 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,19) -56.2391 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,20) 60.6012 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.4554 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.0445 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.1497 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,5) -66.5457 calculate D2E/DX2 analytically ! ! D14 D(21,1,6,7) 56.0434 calculate D2E/DX2 analytically ! ! D15 D(21,1,6,8) 172.8491 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 176.8194 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,7) -60.5916 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,8) 56.2142 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.8006 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) -66.3466 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,18) 176.5956 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -65.8244 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,17) 173.0284 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,18) 55.9706 calculate D2E/DX2 analytically ! ! D25 D(20,2,3,4) 177.3123 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,17) 56.1651 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,18) -60.8927 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.1275 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,15) 66.1892 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,16) -176.4096 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,5) 66.9898 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,15) -172.6936 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,16) -55.2923 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,5) -176.4269 calculate D2E/DX2 analytically ! ! D35 D(18,3,4,15) -56.1102 calculate D2E/DX2 analytically ! ! D36 D(18,3,4,16) 61.291 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 51.8774 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -66.8603 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 175.1744 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,6) -69.3011 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,9) 171.9611 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,11) 53.9958 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,6) 175.2442 calculate D2E/DX2 analytically ! ! D44 D(16,4,5,9) 56.5064 calculate D2E/DX2 analytically ! ! D45 D(16,4,5,11) -61.4589 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -52.0707 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -175.5053 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 69.2625 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 64.0456 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -59.3889 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -174.6212 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) -175.3639 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,7) 61.2015 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,8) -54.0308 calculate D2E/DX2 analytically ! ! D55 D(4,5,9,10) 178.8477 calculate D2E/DX2 analytically ! ! D56 D(6,5,9,10) 59.7948 calculate D2E/DX2 analytically ! ! D57 D(11,5,9,10) -61.9315 calculate D2E/DX2 analytically ! ! D58 D(4,5,11,12) 57.836 calculate D2E/DX2 analytically ! ! D59 D(4,5,11,13) 177.7174 calculate D2E/DX2 analytically ! ! D60 D(4,5,11,14) -62.4605 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,12) -179.1757 calculate D2E/DX2 analytically ! ! D62 D(6,5,11,13) -59.2943 calculate D2E/DX2 analytically ! ! D63 D(6,5,11,14) 60.5278 calculate D2E/DX2 analytically ! ! D64 D(9,5,11,12) -58.0641 calculate D2E/DX2 analytically ! ! D65 D(9,5,11,13) 61.8174 calculate D2E/DX2 analytically ! ! D66 D(9,5,11,14) -178.3606 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.025942 0.003418 0.014815 2 6 0 -0.016704 -0.025467 1.546952 3 6 0 1.416011 -0.012552 2.090825 4 6 0 2.213923 1.176609 1.543815 5 6 0 2.211552 1.256992 0.011171 6 6 0 0.770057 1.195863 -0.526319 7 1 0 0.798391 1.173697 -1.621622 8 1 0 0.263623 2.127142 -0.249095 9 8 0 2.956807 0.098441 -0.442400 10 1 0 2.961965 0.103936 -1.407802 11 6 0 2.919508 2.523839 -0.469419 12 1 0 3.945674 2.551383 -0.095350 13 1 0 2.951599 2.558099 -1.562500 14 1 0 2.400708 3.419836 -0.120898 15 1 0 1.786396 2.108308 1.928962 16 1 0 3.250940 1.136461 1.890284 17 1 0 1.917441 -0.945063 1.814565 18 1 0 1.406661 0.027530 3.184092 19 1 0 -0.556881 0.850071 1.928448 20 1 0 -0.552127 -0.906964 1.911946 21 1 0 0.406309 -0.926523 -0.367738 22 1 0 -1.053066 0.049642 -0.358820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532437 0.000000 3 C 2.527707 1.532526 0.000000 4 C 2.954863 2.533909 1.532967 0.000000 5 C 2.564730 2.994737 2.563121 1.534753 0.000000 6 C 1.532437 2.531618 2.954144 2.524000 1.539655 7 H 2.174167 3.484571 3.945998 3.467525 2.161012 8 H 2.159560 2.817462 3.373650 2.814554 2.149262 9 O 3.019083 3.579754 2.967086 2.378944 1.450301 10 H 3.310820 4.197593 3.826739 3.228349 1.976396 11 C 3.906747 4.380188 3.904949 2.523091 1.528747 12 H 4.719957 5.003774 4.213350 2.752422 2.166559 13 H 4.228483 5.015409 4.723671 3.478775 2.171863 14 H 4.192726 4.527219 4.200313 2.799683 2.175113 15 H 3.373290 2.819591 2.159035 1.095071 2.140892 16 H 3.941970 3.485032 2.174261 1.094100 2.150796 17 H 2.813442 2.158284 1.094224 2.159328 2.861429 18 H 3.478110 2.170024 1.094042 2.159297 3.496692 19 H 2.158868 1.097223 2.159349 2.816367 3.392014 20 H 2.169049 1.094045 2.169225 3.482503 3.991688 21 H 1.094522 2.157980 2.810582 3.368184 2.858358 22 H 1.093948 2.170634 3.478645 3.945034 3.500331 6 7 8 9 10 6 C 0.000000 7 H 1.095893 0.000000 8 H 1.095724 1.754670 0.000000 9 O 2.448112 2.684306 3.377312 0.000000 10 H 2.602648 2.423048 3.566093 0.965431 0.000000 11 C 2.527231 2.765789 2.694371 2.425835 2.595822 12 H 3.479614 3.759377 3.709599 2.667439 2.946220 13 H 2.772812 2.560541 3.022578 2.702697 2.459055 14 H 2.787372 3.140817 2.500924 3.382939 3.600878 15 H 2.809609 3.802143 2.657654 3.321563 4.066136 16 H 3.463853 4.283674 3.805582 2.570100 3.467994 17 H 3.373394 4.189128 4.053671 2.695009 3.546136 18 H 3.941753 4.977809 4.183501 3.944544 4.848742 19 H 2.811800 3.813724 2.654398 4.304866 4.906074 20 H 3.480688 4.317308 3.813311 4.343547 4.938774 21 H 2.159162 2.477272 3.059298 2.749757 2.945328 22 H 2.160013 2.507202 2.462055 4.011040 4.150155 11 12 13 14 15 11 C 0.000000 12 H 1.092567 0.000000 13 H 1.094089 1.772219 0.000000 14 H 1.092443 1.772508 1.767566 0.000000 15 H 2.684928 2.992764 3.708142 2.509862 0.000000 16 H 2.757328 2.535232 3.745982 3.159359 1.758087 17 H 4.272470 4.470642 4.974555 4.799156 3.058321 18 H 4.676367 4.855014 5.596495 4.839300 2.459510 19 H 4.542746 5.221420 5.235792 4.421633 2.659720 20 H 5.430797 6.018274 6.029472 5.618975 3.815867 21 H 4.269836 4.969621 4.477560 4.788464 4.048415 22 H 4.681370 5.596028 4.876325 4.831497 4.187433 16 17 18 19 20 16 H 0.000000 17 H 2.473195 0.000000 18 H 2.510982 1.755687 0.000000 19 H 3.818766 3.059043 2.471581 0.000000 20 H 4.317334 2.471781 2.515648 1.757118 0.000000 21 H 4.176899 2.654488 3.811353 3.058838 2.473043 22 H 4.976355 3.812735 4.313116 2.473556 2.514440 21 22 21 H 0.000000 22 H 1.755777 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313939 1.271938 0.128254 2 6 0 2.080219 0.006451 -0.271396 3 6 0 1.331131 -1.255356 0.170587 4 6 0 -0.105254 -1.272495 -0.364662 5 6 0 -0.902716 -0.011087 -0.006370 6 6 0 -0.119850 1.251014 -0.412276 7 1 0 -0.670639 2.136333 -0.074899 8 1 0 -0.096721 1.299951 -1.506663 9 8 0 -1.066643 -0.048022 1.434164 10 1 0 -1.550795 0.743271 1.701576 11 6 0 -2.282058 -0.032653 -0.665171 12 1 0 -2.835507 -0.923888 -0.360052 13 1 0 -2.862979 0.848051 -0.375477 14 1 0 -2.197046 -0.034940 -1.754299 15 1 0 -0.084651 -1.357198 -1.456258 16 1 0 -0.645739 -2.146404 0.011122 17 1 0 1.312636 -1.302227 1.263650 18 1 0 1.858434 -2.149995 -0.173650 19 1 0 2.207006 -0.010583 -1.361136 20 1 0 3.085362 0.020618 0.160371 21 1 0 1.290393 1.351802 1.219604 22 1 0 1.830918 2.162507 -0.240992 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0931089 1.7248602 1.4927960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.8986637178 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 300 RedAO= T EigKep= 1.28D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562418/Gau-3198.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. Inv3: Mode=1 IEnd= 6377292. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1268 890. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1449 692. Error on total polarization charges = 0.01497 SCF Done: E(RB3LYP) = -350.527782304 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 300 NOA= 32 NOB= 32 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.71577752D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.24D-14 1.45D-09 XBig12= 5.58D+01 1.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.24D-14 1.45D-09 XBig12= 3.80D+00 2.22D-01. 66 vectors produced by pass 2 Test12= 1.24D-14 1.45D-09 XBig12= 6.24D-02 2.89D-02. 66 vectors produced by pass 3 Test12= 1.24D-14 1.45D-09 XBig12= 1.32D-04 1.25D-03. 66 vectors produced by pass 4 Test12= 1.24D-14 1.45D-09 XBig12= 2.17D-07 4.53D-05. 35 vectors produced by pass 5 Test12= 1.24D-14 1.45D-09 XBig12= 2.53D-10 1.32D-06. 9 vectors produced by pass 6 Test12= 1.24D-14 1.45D-09 XBig12= 1.94D-13 4.19D-08. 2 vectors produced by pass 7 Test12= 1.24D-14 1.45D-09 XBig12= 1.73D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 376 with 69 vectors. Isotropic polarizability for W= 0.000000 114.21 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12188 -10.22494 -10.16131 -10.16045 -10.15882 Alpha occ. eigenvalues -- -10.15858 -10.15826 -10.15629 -1.02136 -0.82567 Alpha occ. eigenvalues -- -0.75970 -0.74287 -0.68043 -0.61592 -0.58978 Alpha occ. eigenvalues -- -0.55530 -0.48546 -0.47398 -0.45017 -0.44370 Alpha occ. eigenvalues -- -0.42114 -0.41723 -0.39025 -0.37758 -0.37274 Alpha occ. eigenvalues -- -0.36298 -0.35135 -0.33707 -0.32010 -0.31314 Alpha occ. eigenvalues -- -0.29778 -0.27525 Alpha virt. eigenvalues -- -0.00049 0.01815 0.02363 0.02637 0.04164 Alpha virt. eigenvalues -- 0.04377 0.04886 0.05366 0.05911 0.07234 Alpha virt. eigenvalues -- 0.08128 0.08726 0.08998 0.09533 0.09662 Alpha virt. eigenvalues -- 0.10279 0.11938 0.12819 0.13325 0.14214 Alpha virt. eigenvalues -- 0.14409 0.14936 0.14999 0.17046 0.17493 Alpha virt. eigenvalues -- 0.17621 0.18464 0.18830 0.19054 0.19826 Alpha virt. eigenvalues -- 0.20053 0.20259 0.21122 0.22553 0.22859 Alpha virt. eigenvalues -- 0.23376 0.24301 0.24405 0.26293 0.26717 Alpha virt. eigenvalues -- 0.27117 0.27366 0.28379 0.29104 0.29185 Alpha virt. eigenvalues -- 0.29761 0.30543 0.31919 0.32587 0.33504 Alpha virt. eigenvalues -- 0.34041 0.34481 0.37582 0.38619 0.41425 Alpha virt. eigenvalues -- 0.41981 0.43496 0.44350 0.45826 0.47286 Alpha virt. eigenvalues -- 0.47745 0.51474 0.53556 0.53766 0.54367 Alpha virt. eigenvalues -- 0.54651 0.55808 0.55926 0.58647 0.59424 Alpha virt. eigenvalues -- 0.60061 0.61093 0.61300 0.62908 0.63781 Alpha virt. eigenvalues -- 0.64749 0.65595 0.66221 0.67563 0.68598 Alpha virt. eigenvalues -- 0.69525 0.71077 0.71991 0.73331 0.73719 Alpha virt. eigenvalues -- 0.74171 0.74512 0.74854 0.76166 0.77873 Alpha virt. eigenvalues -- 0.81780 0.83904 0.86640 0.86829 0.88436 Alpha virt. eigenvalues -- 0.92512 0.93579 0.95204 0.95760 0.98165 Alpha virt. eigenvalues -- 0.99481 1.02109 1.03556 1.05054 1.08737 Alpha virt. eigenvalues -- 1.10425 1.11866 1.13996 1.15613 1.16959 Alpha virt. eigenvalues -- 1.19696 1.20794 1.23093 1.24372 1.26066 Alpha virt. eigenvalues -- 1.26641 1.27451 1.29827 1.31477 1.31898 Alpha virt. eigenvalues -- 1.32340 1.35141 1.37072 1.37615 1.39379 Alpha virt. eigenvalues -- 1.39696 1.40922 1.41474 1.43808 1.45126 Alpha virt. eigenvalues -- 1.46606 1.46974 1.51049 1.55256 1.57871 Alpha virt. eigenvalues -- 1.60249 1.67817 1.72432 1.76424 1.77634 Alpha virt. eigenvalues -- 1.78324 1.79715 1.82990 1.83729 1.86628 Alpha virt. eigenvalues -- 1.88944 1.90856 1.92587 1.93995 1.94293 Alpha virt. eigenvalues -- 2.02297 2.02554 2.08021 2.11278 2.12007 Alpha virt. eigenvalues -- 2.14097 2.16712 2.18251 2.22617 2.23254 Alpha virt. eigenvalues -- 2.24537 2.28008 2.28680 2.30407 2.33796 Alpha virt. eigenvalues -- 2.35117 2.35535 2.35959 2.36862 2.37747 Alpha virt. eigenvalues -- 2.40929 2.41282 2.42200 2.45547 2.47067 Alpha virt. eigenvalues -- 2.50087 2.54086 2.54723 2.58741 2.61275 Alpha virt. eigenvalues -- 2.65983 2.67324 2.70017 2.73857 2.75884 Alpha virt. eigenvalues -- 2.76923 2.78998 2.81421 2.85106 2.87166 Alpha virt. eigenvalues -- 2.87853 2.88261 2.90195 2.92224 2.95061 Alpha virt. eigenvalues -- 2.97392 2.99063 3.01784 3.05827 3.18985 Alpha virt. eigenvalues -- 3.23799 3.27400 3.30928 3.31133 3.32087 Alpha virt. eigenvalues -- 3.34685 3.36324 3.37276 3.41955 3.46145 Alpha virt. eigenvalues -- 3.47327 3.48916 3.50951 3.51650 3.53464 Alpha virt. eigenvalues -- 3.55444 3.57422 3.58483 3.60747 3.62732 Alpha virt. eigenvalues -- 3.63672 3.63789 3.65753 3.69326 3.70830 Alpha virt. eigenvalues -- 3.73015 3.73368 3.74703 3.75912 3.79900 Alpha virt. eigenvalues -- 3.81332 3.84482 3.86522 3.90599 3.94717 Alpha virt. eigenvalues -- 4.02981 4.07121 4.10247 4.15939 4.23900 Alpha virt. eigenvalues -- 4.24571 4.27754 4.27797 4.28654 4.30967 Alpha virt. eigenvalues -- 4.37562 4.40570 4.44616 4.51040 4.55011 Alpha virt. eigenvalues -- 4.57699 4.59168 5.20081 5.47084 5.81398 Alpha virt. eigenvalues -- 6.92652 7.04470 7.11203 7.20673 7.37054 Alpha virt. eigenvalues -- 23.81448 23.91553 23.97364 23.99605 24.03006 Alpha virt. eigenvalues -- 24.03567 24.15247 50.04896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454047 0.152076 -0.007866 0.136731 -0.023884 0.030357 2 C 0.152076 5.254129 0.058828 -0.038567 0.098032 -0.135288 3 C -0.007866 0.058828 5.554356 0.028671 -0.038523 0.152846 4 C 0.136731 -0.038567 0.028671 5.625013 0.187342 -0.244883 5 C -0.023884 0.098032 -0.038523 0.187342 5.441521 -0.072708 6 C 0.030357 -0.135288 0.152846 -0.244883 -0.072708 5.733793 7 H 0.005532 0.011158 -0.010138 0.013692 -0.007970 0.369924 8 H -0.067941 -0.005369 0.016996 -0.007213 -0.047230 0.454704 9 O -0.014643 -0.028009 -0.017057 -0.094055 0.172488 0.061820 10 H -0.016114 0.001510 0.008437 0.009820 0.064537 -0.020163 11 C -0.125627 0.026695 -0.143060 -0.090616 -0.156204 0.141808 12 H -0.002253 0.000326 0.001908 -0.032448 -0.070678 0.035562 13 H 0.001594 0.000073 -0.002143 0.029150 -0.041520 -0.033876 14 H -0.002545 0.000065 -0.003029 -0.008578 0.013977 -0.028497 15 H 0.008865 -0.002792 -0.055971 0.446336 -0.040711 -0.011063 16 H -0.008649 0.009717 0.005179 0.357572 -0.024206 0.025660 17 H -0.015936 -0.046930 0.460964 -0.085102 0.018453 0.009169 18 H 0.016099 -0.033088 0.409116 -0.031543 -0.005791 -0.001033 19 H -0.079805 0.470065 -0.077046 -0.002291 0.013255 0.007201 20 H -0.033831 0.400179 -0.032620 0.012530 -0.003545 0.012925 21 H 0.462540 -0.047766 -0.014006 0.013359 0.003783 -0.079625 22 H 0.409404 -0.034891 0.015057 -0.005717 -0.001322 -0.027939 7 8 9 10 11 12 1 C 0.005532 -0.067941 -0.014643 -0.016114 -0.125627 -0.002253 2 C 0.011158 -0.005369 -0.028009 0.001510 0.026695 0.000326 3 C -0.010138 0.016996 -0.017057 0.008437 -0.143060 0.001908 4 C 0.013692 -0.007213 -0.094055 0.009820 -0.090616 -0.032448 5 C -0.007970 -0.047230 0.172488 0.064537 -0.156204 -0.070678 6 C 0.369924 0.454704 0.061820 -0.020163 0.141808 0.035562 7 H 0.592544 -0.037669 -0.012024 0.002816 -0.032830 -0.000403 8 H -0.037669 0.573599 0.007197 0.000118 -0.005493 -0.000058 9 O -0.012024 0.007197 8.237106 0.268476 -0.038658 -0.005758 10 H 0.002816 0.000118 0.268476 0.430942 -0.030484 0.000108 11 C -0.032830 -0.005493 -0.038658 -0.030484 5.658154 0.441388 12 H -0.000403 -0.000058 -0.005758 0.000108 0.441388 0.554108 13 H 0.004042 0.000279 -0.009809 0.002425 0.419539 -0.026690 14 H 0.000458 0.001633 0.008337 -0.000252 0.398973 -0.030193 15 H -0.000076 -0.002057 0.007192 -0.000546 -0.005612 0.000186 16 H -0.000396 -0.000037 -0.004757 0.000577 -0.019185 0.004117 17 H -0.000021 -0.000429 -0.003177 -0.000186 0.003186 -0.000005 18 H 0.000129 -0.000060 -0.000174 0.000046 0.000158 -0.000006 19 H -0.000095 0.000766 -0.000766 0.000047 0.006216 -0.000001 20 H -0.000359 -0.000006 0.000317 -0.000007 0.000974 -0.000004 21 H -0.006898 0.007575 -0.000880 0.000877 0.002610 -0.000001 22 H -0.005157 -0.007620 -0.000650 -0.000041 0.000767 0.000020 13 14 15 16 17 18 1 C 0.001594 -0.002545 0.008865 -0.008649 -0.015936 0.016099 2 C 0.000073 0.000065 -0.002792 0.009717 -0.046930 -0.033088 3 C -0.002143 -0.003029 -0.055971 0.005179 0.460964 0.409116 4 C 0.029150 -0.008578 0.446336 0.357572 -0.085102 -0.031543 5 C -0.041520 0.013977 -0.040711 -0.024206 0.018453 -0.005791 6 C -0.033876 -0.028497 -0.011063 0.025660 0.009169 -0.001033 7 H 0.004042 0.000458 -0.000076 -0.000396 -0.000021 0.000129 8 H 0.000279 0.001633 -0.002057 -0.000037 -0.000429 -0.000060 9 O -0.009809 0.008337 0.007192 -0.004757 -0.003177 -0.000174 10 H 0.002425 -0.000252 -0.000546 0.000577 -0.000186 0.000046 11 C 0.419539 0.398973 -0.005612 -0.019185 0.003186 0.000158 12 H -0.026690 -0.030193 0.000186 0.004117 -0.000005 -0.000006 13 H 0.559162 -0.030409 -0.000121 -0.000310 -0.000005 0.000022 14 H -0.030409 0.540234 0.001092 0.000253 0.000001 0.000007 15 H -0.000121 0.001092 0.575251 -0.036881 0.007449 -0.007776 16 H -0.000310 0.000253 -0.036881 0.593877 -0.007022 -0.004624 17 H -0.000005 0.000001 0.007449 -0.007022 0.588497 -0.040608 18 H 0.000022 0.000007 -0.007776 -0.004624 -0.040608 0.606611 19 H 0.000000 -0.000020 0.000700 -0.000067 0.007856 -0.007245 20 H -0.000004 0.000001 -0.000021 -0.000356 -0.007222 -0.004767 21 H 0.000020 0.000004 -0.000386 -0.000029 0.000678 -0.000109 22 H -0.000009 0.000003 -0.000043 0.000133 -0.000084 -0.000366 19 20 21 22 1 C -0.079805 -0.033831 0.462540 0.409404 2 C 0.470065 0.400179 -0.047766 -0.034891 3 C -0.077046 -0.032620 -0.014006 0.015057 4 C -0.002291 0.012530 0.013359 -0.005717 5 C 0.013255 -0.003545 0.003783 -0.001322 6 C 0.007201 0.012925 -0.079625 -0.027939 7 H -0.000095 -0.000359 -0.006898 -0.005157 8 H 0.000766 -0.000006 0.007575 -0.007620 9 O -0.000766 0.000317 -0.000880 -0.000650 10 H 0.000047 -0.000007 0.000877 -0.000041 11 C 0.006216 0.000974 0.002610 0.000767 12 H -0.000001 -0.000004 -0.000001 0.000020 13 H 0.000000 -0.000004 0.000020 -0.000009 14 H -0.000020 0.000001 0.000004 0.000003 15 H 0.000700 -0.000021 -0.000386 -0.000043 16 H -0.000067 -0.000356 -0.000029 0.000133 17 H 0.007856 -0.007222 0.000678 -0.000084 18 H -0.007245 -0.004767 -0.000109 -0.000366 19 H 0.600898 -0.040279 0.008017 -0.007299 20 H -0.040279 0.606826 -0.007140 -0.004777 21 H 0.008017 -0.007140 0.589961 -0.040520 22 H -0.007299 -0.004777 -0.040520 0.605521 Mulliken charges: 1 1 C -0.278151 2 C -0.110152 3 C -0.310899 4 C -0.219200 5 C 0.520904 6 C -0.380694 7 H 0.113739 8 H 0.118316 9 O -0.532517 10 H 0.277055 11 C -0.452700 12 H 0.130775 13 H 0.128590 14 H 0.138486 15 H 0.116985 16 H 0.109436 17 H 0.110475 18 H 0.105003 19 H 0.099894 20 H 0.101185 21 H 0.107938 22 H 0.105531 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064682 2 C 0.090927 3 C -0.095422 4 C 0.007221 5 C 0.520904 6 C -0.148638 9 O -0.255462 11 C -0.054849 APT charges: 1 1 C 0.126421 2 C 0.143374 3 C 0.128513 4 C 0.092746 5 C 0.624288 6 C 0.061152 7 H -0.068607 8 H -0.045831 9 O -0.822761 10 H 0.296003 11 C 0.010611 12 H -0.029094 13 H -0.037446 14 H -0.012989 15 H -0.040389 16 H -0.057737 17 H -0.046969 18 H -0.069019 19 H -0.067385 20 H -0.068882 21 H -0.047714 22 H -0.068285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010422 2 C 0.007107 3 C 0.012525 4 C -0.005381 5 C 0.624288 6 C -0.053286 9 O -0.526758 11 C -0.068917 Electronic spatial extent (au): = 989.2750 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4097 Y= 1.4420 Z= -1.4620 Tot= 2.0939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2431 YY= -51.1212 ZZ= -53.5717 XY= -2.5164 XZ= -0.1207 YZ= 2.8073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7356 YY= 0.8575 ZZ= -1.5931 XY= -2.5164 XZ= -0.1207 YZ= 2.8073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0327 YYY= 1.4427 ZZZ= 1.0790 XYY= -3.9772 XXY= 4.3992 XXZ= 4.6581 XZZ= -1.8126 YZZ= 5.3051 YYZ= 3.3274 XYZ= -4.6096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.1088 YYYY= -383.9006 ZZZZ= -222.5512 XXXY= -8.1056 XXXZ= -11.5213 YYYX= -2.8157 YYYZ= 2.9255 ZZZX= -8.1542 ZZZY= 10.8447 XXYY= -185.4116 XXZZ= -162.0030 YYZZ= -101.3930 XXYZ= 7.9320 YYXZ= -8.5796 ZZXY= -8.7085 N-N= 4.198986637178D+02 E-N=-1.655204597550D+03 KE= 3.489074162841D+02 Exact polarizability: 119.655 -0.126 113.872 0.827 0.247 109.097 Approx polarizability: 118.310 -0.778 118.517 -0.529 0.425 120.723 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.4902 -9.7969 -0.0003 -0.0002 0.0001 14.7400 Low frequencies --- 138.2212 203.9747 247.6809 Diagonal vibrational polarizability: 60.9457032 18.5228064 12.0705056 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 -- 138.2134 203.9707 247.6808 Red. masses -- 2.8691 2.1446 1.0307 Frc consts -- 0.0323 0.0526 0.0373 IR Inten -- 2.7932 1.6844 3.5139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 -0.06 -0.04 0.15 0.00 -0.01 -0.00 2 6 0.00 0.00 0.20 0.00 0.04 0.01 0.00 -0.01 -0.00 3 6 -0.07 -0.02 0.02 0.06 -0.05 -0.15 0.00 -0.00 -0.00 4 6 -0.01 0.02 -0.14 -0.02 -0.03 0.05 -0.00 -0.00 0.02 5 6 0.00 -0.00 -0.06 -0.00 0.01 -0.00 0.00 0.01 0.00 6 6 -0.01 -0.02 -0.14 0.02 -0.03 -0.05 0.01 -0.00 -0.02 7 1 -0.04 0.01 -0.27 -0.02 -0.00 -0.20 0.01 0.01 -0.06 8 1 0.08 -0.14 -0.14 0.17 -0.13 -0.05 0.03 -0.04 -0.02 9 8 0.19 0.00 -0.04 -0.00 0.15 0.00 -0.00 0.02 0.00 10 1 0.15 -0.04 0.01 0.10 0.24 -0.07 -0.13 -0.04 -0.03 11 6 -0.08 0.00 0.13 -0.00 -0.05 0.00 -0.00 -0.01 0.01 12 1 -0.04 0.01 0.20 0.00 -0.03 0.08 0.21 -0.29 -0.44 13 1 -0.04 0.01 0.21 -0.01 -0.03 -0.08 -0.21 -0.29 0.45 14 1 -0.23 0.01 0.12 -0.00 -0.15 0.00 -0.02 0.56 0.00 15 1 0.09 0.14 -0.15 -0.17 -0.13 0.05 -0.03 -0.03 0.02 16 1 -0.04 -0.02 -0.28 0.02 0.01 0.19 -0.01 0.01 0.05 17 1 -0.21 -0.11 0.01 0.22 -0.26 -0.16 0.02 -0.01 -0.00 18 1 -0.02 0.00 0.02 0.03 0.02 -0.39 -0.00 -0.00 -0.01 19 1 0.25 -0.00 0.23 0.01 0.20 0.00 0.01 -0.00 -0.00 20 1 -0.09 0.01 0.42 -0.00 0.02 0.02 0.00 -0.01 0.00 21 1 -0.20 0.12 -0.00 -0.22 -0.24 0.16 -0.01 -0.01 -0.00 22 1 -0.02 -0.01 0.00 -0.04 0.03 0.38 0.01 -0.00 0.01 4 5 6 A A A Frequencies -- 260.3149 290.5768 305.3270 Red. masses -- 1.0841 2.2132 2.3046 Frc consts -- 0.0433 0.1101 0.1266 IR Inten -- 158.6288 2.4062 14.8520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.03 0.03 -0.02 -0.06 -0.03 0.12 2 6 -0.02 0.01 0.00 0.03 0.07 0.01 -0.13 0.01 -0.10 3 6 -0.01 0.01 0.02 0.06 0.03 -0.02 -0.05 0.03 0.11 4 6 -0.01 -0.03 0.01 -0.00 -0.09 0.08 -0.00 -0.05 0.02 5 6 -0.00 -0.02 -0.01 -0.00 -0.06 0.01 0.04 -0.01 -0.06 6 6 -0.01 -0.01 0.01 0.02 -0.11 -0.08 0.00 0.03 -0.01 7 1 -0.03 -0.02 0.00 -0.05 -0.07 -0.28 -0.06 -0.02 -0.01 8 1 -0.01 -0.00 0.01 0.09 -0.29 -0.09 0.10 0.08 -0.01 9 8 -0.01 -0.04 -0.01 -0.03 -0.10 0.01 0.17 0.00 -0.05 10 1 0.86 0.44 0.12 -0.20 -0.21 0.01 -0.09 -0.16 -0.04 11 6 0.00 0.02 -0.03 -0.01 0.21 0.02 0.03 0.03 -0.03 12 1 0.01 -0.01 -0.12 -0.23 0.33 -0.04 0.00 0.04 -0.05 13 1 -0.00 -0.01 0.05 0.21 0.34 0.08 0.06 0.05 -0.02 14 1 0.02 0.13 -0.03 -0.03 0.28 0.01 0.03 0.05 -0.03 15 1 -0.02 -0.07 0.02 -0.09 -0.24 0.09 0.07 -0.15 0.03 16 1 0.00 -0.01 0.05 0.08 -0.06 0.24 -0.05 0.00 0.08 17 1 -0.02 0.03 0.02 0.12 0.01 -0.02 -0.11 0.26 0.12 18 1 0.01 0.01 0.04 0.09 0.07 -0.05 0.01 -0.01 0.31 19 1 -0.03 0.01 0.00 0.06 0.10 0.01 -0.45 0.01 -0.14 20 1 -0.01 0.02 -0.01 0.01 0.09 0.04 -0.01 0.00 -0.39 21 1 0.00 0.03 0.00 -0.09 0.05 -0.02 -0.15 -0.27 0.13 22 1 -0.03 0.01 -0.02 -0.08 0.06 -0.01 -0.02 0.03 0.34 7 8 9 A A A Frequencies -- 348.5882 422.7800 428.8000 Red. masses -- 2.3737 1.8977 2.4539 Frc consts -- 0.1699 0.1999 0.2658 IR Inten -- 9.3865 0.5188 3.8647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.06 -0.03 -0.02 0.00 -0.12 -0.09 -0.05 2 6 -0.09 0.00 0.08 -0.02 0.00 -0.04 -0.00 -0.04 -0.00 3 6 -0.05 -0.09 -0.06 -0.04 0.03 0.00 0.12 -0.09 0.05 4 6 -0.07 -0.05 0.05 0.00 0.09 -0.06 0.14 -0.02 -0.05 5 6 0.03 0.00 0.04 -0.02 0.00 0.12 0.00 -0.06 0.01 6 6 -0.07 0.05 0.04 0.01 -0.09 -0.06 -0.14 -0.03 0.05 7 1 -0.10 -0.01 0.13 0.01 0.03 -0.37 -0.12 -0.11 0.30 8 1 -0.16 0.11 0.04 0.11 -0.42 -0.07 -0.29 0.19 0.05 9 8 0.14 0.00 0.06 -0.00 -0.00 0.14 -0.00 0.13 0.01 10 1 -0.09 -0.15 0.07 0.04 0.02 0.15 -0.03 0.17 -0.14 11 6 0.12 0.01 -0.12 0.08 -0.00 -0.05 0.00 0.10 -0.00 12 1 0.05 0.00 -0.27 0.02 -0.01 -0.19 -0.16 0.16 -0.11 13 1 0.07 0.02 -0.24 0.01 -0.00 -0.19 0.15 0.17 0.10 14 1 0.36 0.03 -0.10 0.33 -0.00 -0.03 0.01 0.23 -0.00 15 1 -0.17 -0.14 0.06 0.09 0.41 -0.09 0.29 0.22 -0.06 16 1 -0.10 0.02 0.17 0.01 -0.04 -0.36 0.13 -0.13 -0.33 17 1 0.05 -0.31 -0.07 -0.09 0.08 0.00 0.12 -0.11 0.05 18 1 -0.02 0.01 -0.28 -0.06 -0.00 0.06 0.13 -0.07 0.01 19 1 0.04 0.00 0.09 -0.10 0.00 -0.05 -0.00 -0.11 0.00 20 1 -0.13 0.01 0.18 0.00 -0.00 -0.10 -0.00 0.14 -0.01 21 1 0.03 0.30 -0.08 -0.08 -0.08 0.01 -0.12 -0.11 -0.05 22 1 -0.03 -0.02 -0.27 -0.05 0.01 0.06 -0.14 -0.07 -0.02 10 11 12 A A A Frequencies -- 475.7382 493.2134 571.2802 Red. masses -- 2.3856 3.1630 2.0690 Frc consts -- 0.3181 0.4533 0.3978 IR Inten -- 10.9779 9.8999 2.7712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 -0.03 0.09 0.06 0.05 -0.08 -0.04 -0.05 2 6 0.17 -0.01 -0.02 0.04 0.07 -0.01 0.01 -0.00 -0.03 3 6 0.01 0.10 -0.01 -0.10 0.11 -0.06 -0.07 0.04 -0.05 4 6 -0.04 0.07 0.05 -0.07 -0.15 -0.12 -0.03 -0.04 -0.04 5 6 -0.10 0.03 0.01 -0.02 -0.15 0.00 0.10 0.00 0.01 6 6 -0.06 -0.02 0.01 0.04 -0.16 0.14 -0.03 0.05 -0.04 7 1 0.07 0.00 0.17 -0.04 -0.25 0.22 -0.03 -0.01 0.12 8 1 -0.16 0.10 0.01 0.05 -0.01 0.14 -0.17 0.14 -0.04 9 8 0.12 -0.02 0.03 0.03 0.15 0.02 -0.08 -0.01 0.00 10 1 0.04 -0.11 0.16 -0.11 0.15 -0.24 -0.01 0.06 -0.07 11 6 -0.10 0.00 -0.11 -0.02 -0.01 -0.02 0.20 0.00 0.10 12 1 -0.14 -0.01 -0.20 -0.11 0.02 -0.11 0.22 0.00 0.14 13 1 -0.16 -0.00 -0.22 0.05 0.02 0.01 0.21 0.00 0.13 14 1 0.07 -0.00 -0.09 0.03 0.05 -0.02 0.15 0.00 0.09 15 1 -0.13 -0.09 0.07 -0.13 -0.08 -0.13 -0.16 -0.14 -0.03 16 1 0.05 0.08 0.22 0.06 -0.23 -0.12 -0.04 0.04 0.13 17 1 -0.00 0.25 -0.01 -0.30 0.32 -0.06 -0.22 0.28 -0.04 18 1 -0.09 -0.02 0.13 0.04 0.08 0.23 -0.02 -0.04 0.23 19 1 0.45 -0.02 0.01 0.11 0.14 0.00 0.35 -0.00 0.01 20 1 0.05 0.02 0.27 0.00 -0.09 0.07 -0.12 0.01 0.30 21 1 -0.10 -0.34 -0.01 0.26 0.18 0.04 -0.23 -0.29 -0.04 22 1 -0.08 -0.01 0.20 -0.08 0.08 -0.15 -0.02 0.04 0.24 13 14 15 A A A Frequencies -- 715.6633 777.3579 833.0467 Red. masses -- 3.4961 1.5234 2.8918 Frc consts -- 1.0550 0.5424 1.1824 IR Inten -- 3.2723 0.6286 11.6945 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 -0.01 -0.07 -0.04 0.05 0.00 0.18 0.05 2 6 0.00 0.00 -0.02 0.00 -0.05 0.00 0.19 0.00 -0.11 3 6 0.06 -0.10 -0.00 0.07 -0.05 -0.05 0.01 -0.18 0.05 4 6 0.03 -0.22 -0.09 0.06 0.01 -0.08 -0.11 -0.03 0.04 5 6 -0.02 -0.01 0.01 0.00 0.08 -0.01 -0.02 0.01 0.06 6 6 0.04 0.22 -0.11 -0.06 0.01 0.07 -0.11 0.02 0.04 7 1 0.04 0.21 -0.08 -0.06 0.14 -0.28 -0.30 0.02 -0.24 8 1 0.00 0.22 -0.11 0.17 -0.27 0.06 0.01 -0.21 0.03 9 8 -0.04 0.00 0.20 -0.00 0.01 0.01 0.02 0.00 -0.12 10 1 -0.02 0.03 0.15 -0.02 -0.01 0.05 0.02 -0.03 -0.04 11 6 -0.13 -0.00 -0.05 -0.00 0.02 -0.00 0.03 0.00 0.03 12 1 -0.18 -0.00 -0.14 0.08 -0.02 0.04 0.02 -0.01 -0.01 13 1 -0.16 0.00 -0.13 -0.08 -0.02 -0.04 0.01 0.00 -0.02 14 1 -0.01 0.00 -0.05 -0.01 -0.04 -0.00 0.12 -0.00 0.04 15 1 0.02 -0.18 -0.10 -0.17 -0.28 -0.06 0.01 0.21 0.02 16 1 0.04 -0.23 -0.11 0.06 0.16 0.27 -0.29 -0.04 -0.24 17 1 -0.14 0.12 0.00 -0.21 0.26 -0.04 0.04 0.02 0.06 18 1 0.27 -0.08 0.28 0.12 -0.16 0.33 -0.13 -0.32 0.20 19 1 0.10 -0.00 -0.01 -0.00 0.08 -0.00 0.23 0.00 -0.10 20 1 -0.02 -0.00 0.05 0.00 0.05 -0.00 0.17 0.00 -0.06 21 1 -0.16 -0.15 0.00 0.19 0.26 0.03 0.05 -0.01 0.06 22 1 0.28 0.11 0.31 -0.10 -0.17 -0.31 -0.15 0.32 0.18 16 17 18 A A A Frequencies -- 859.6139 877.0967 905.3484 Red. masses -- 1.5769 2.1794 2.3617 Frc consts -- 0.6866 0.9878 1.1405 IR Inten -- 11.0603 3.9967 50.4086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.06 -0.06 -0.08 -0.04 0.07 0.00 2 6 -0.13 -0.00 -0.08 -0.00 0.13 0.00 0.01 -0.00 -0.07 3 6 -0.01 0.01 -0.02 0.06 -0.06 0.07 -0.05 -0.06 0.02 4 6 0.04 -0.04 0.08 -0.11 -0.09 -0.05 0.02 0.07 0.02 5 6 0.00 0.00 0.04 -0.00 0.12 -0.00 0.12 0.00 -0.16 6 6 0.04 0.04 0.08 0.11 -0.08 0.05 0.01 -0.07 0.04 7 1 0.00 0.12 -0.19 0.29 -0.02 0.18 -0.17 -0.16 -0.01 8 1 0.23 -0.18 0.07 -0.01 0.00 0.05 0.10 -0.04 0.04 9 8 0.02 0.00 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.17 10 1 0.01 -0.02 -0.02 0.00 -0.04 0.13 -0.03 0.04 0.01 11 6 -0.03 0.00 -0.01 0.00 0.07 -0.00 -0.01 0.00 -0.12 12 1 -0.03 0.00 0.00 0.38 -0.12 0.15 0.14 0.03 0.24 13 1 -0.04 -0.01 -0.00 -0.36 -0.14 -0.12 0.11 -0.03 0.23 14 1 -0.05 -0.00 -0.01 -0.01 -0.16 -0.00 -0.61 -0.01 -0.17 15 1 0.22 0.18 0.06 -0.00 -0.01 -0.06 0.13 -0.05 0.03 16 1 0.00 -0.13 -0.20 -0.28 -0.03 -0.16 -0.15 0.19 0.04 17 1 0.20 0.16 -0.01 0.06 -0.09 0.07 0.04 -0.05 0.02 18 1 0.06 0.04 0.00 0.22 0.05 0.04 -0.19 -0.11 -0.04 19 1 0.43 0.01 -0.01 -0.01 0.06 0.00 0.20 -0.06 -0.04 20 1 -0.36 0.01 0.46 -0.00 0.37 -0.01 -0.07 -0.00 0.12 21 1 0.21 -0.13 -0.00 -0.08 -0.10 -0.07 0.03 -0.07 0.01 22 1 0.06 -0.05 -0.01 -0.21 0.04 -0.03 -0.18 0.18 0.05 19 20 21 A A A Frequencies -- 939.5881 970.6725 984.6209 Red. masses -- 1.4136 2.2508 1.5456 Frc consts -- 0.7353 1.2495 0.8828 IR Inten -- 7.2370 38.8472 2.6893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.06 0.01 0.10 -0.06 0.02 0.04 0.05 2 6 0.00 0.02 -0.01 -0.08 -0.00 0.03 0.00 -0.08 0.01 3 6 0.03 -0.05 -0.05 0.01 -0.11 -0.07 -0.02 0.05 -0.05 4 6 -0.05 0.02 0.08 0.09 0.09 0.02 0.05 -0.06 0.05 5 6 0.01 -0.02 -0.02 0.07 0.00 0.13 -0.01 0.07 -0.00 6 6 0.06 0.01 -0.08 0.09 -0.09 0.02 -0.06 -0.06 -0.05 7 1 0.11 -0.07 0.20 0.13 -0.15 0.23 -0.14 -0.16 0.10 8 1 0.04 0.32 -0.06 -0.28 -0.07 0.02 -0.24 0.04 -0.04 9 8 -0.00 -0.01 0.01 0.00 0.00 -0.07 -0.00 0.00 -0.00 10 1 0.01 -0.02 0.06 0.00 -0.01 -0.05 0.00 -0.05 0.15 11 6 0.00 -0.03 -0.01 -0.09 -0.00 -0.04 0.01 0.10 -0.01 12 1 -0.10 0.03 -0.01 -0.11 0.01 -0.04 0.43 -0.10 0.17 13 1 0.14 0.03 0.07 -0.11 -0.01 -0.04 -0.37 -0.13 -0.10 14 1 -0.06 0.05 -0.02 -0.10 -0.00 -0.04 -0.04 -0.17 -0.01 15 1 -0.01 0.30 0.06 -0.27 0.09 0.02 0.21 0.05 0.04 16 1 -0.13 -0.05 -0.19 0.12 0.15 0.21 0.14 -0.18 -0.11 17 1 0.06 0.33 -0.03 -0.34 0.12 -0.06 0.12 0.16 -0.05 18 1 -0.05 -0.21 0.25 0.08 -0.19 0.28 -0.00 0.03 0.00 19 1 0.01 0.40 -0.01 -0.07 0.01 0.02 -0.01 0.08 0.00 20 1 0.00 0.03 0.00 -0.08 -0.01 0.02 0.01 -0.42 -0.00 21 1 -0.06 0.35 0.03 -0.34 -0.10 -0.05 -0.13 0.15 0.04 22 1 -0.01 -0.19 -0.26 0.08 0.19 0.26 0.03 0.02 0.01 22 23 24 A A A Frequencies -- 1022.8701 1049.1082 1078.1377 Red. masses -- 1.6096 1.8543 1.8839 Frc consts -- 0.9922 1.2024 1.2902 IR Inten -- 3.6902 15.4654 0.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.01 0.09 0.04 0.04 0.11 -0.08 -0.00 2 6 0.04 -0.01 -0.06 -0.10 -0.01 -0.04 -0.00 0.16 -0.00 3 6 -0.09 -0.03 0.01 0.09 -0.04 0.04 -0.11 -0.08 0.00 4 6 0.10 0.00 -0.00 -0.04 0.09 -0.06 0.08 -0.01 0.03 5 6 -0.03 -0.00 -0.03 -0.02 -0.01 -0.09 0.00 0.01 -0.00 6 6 0.10 -0.01 -0.00 -0.03 -0.09 -0.06 -0.08 -0.01 -0.03 7 1 0.19 0.02 0.11 -0.24 -0.28 0.11 -0.09 -0.01 -0.04 8 1 0.24 0.21 0.01 -0.03 0.15 -0.04 -0.23 -0.13 -0.03 9 8 -0.01 -0.00 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 10 1 0.00 0.02 -0.05 -0.01 0.04 -0.08 -0.00 0.01 -0.02 11 6 -0.03 0.01 0.09 -0.01 0.01 0.09 -0.00 0.03 0.00 12 1 -0.06 -0.05 -0.18 -0.04 -0.06 -0.17 0.08 -0.02 0.02 13 1 -0.16 0.02 -0.21 -0.12 0.03 -0.20 -0.09 -0.02 -0.03 14 1 0.39 -0.02 0.11 0.42 -0.01 0.12 0.02 -0.04 0.00 15 1 0.25 -0.21 0.02 -0.01 -0.14 -0.03 0.23 -0.13 0.04 16 1 0.21 -0.02 0.10 -0.26 0.29 0.09 0.09 -0.00 0.04 17 1 -0.03 -0.11 0.00 0.22 0.10 0.05 -0.18 -0.09 0.00 18 1 -0.35 -0.15 -0.09 0.17 0.01 0.06 -0.34 -0.22 0.00 19 1 0.09 -0.00 -0.05 0.18 0.01 -0.00 -0.00 0.45 -0.01 20 1 -0.00 -0.02 0.03 -0.20 -0.01 0.20 -0.00 0.36 -0.01 21 1 -0.06 0.13 0.00 0.17 -0.07 0.05 0.18 -0.09 0.00 22 1 -0.35 0.14 -0.10 0.19 -0.01 0.05 0.34 -0.22 0.00 25 26 27 A A A Frequencies -- 1106.0626 1115.7040 1157.5260 Red. masses -- 1.5446 1.2627 1.7742 Frc consts -- 1.1133 0.9261 1.4006 IR Inten -- 25.5663 26.3683 15.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.00 -0.01 -0.03 -0.01 0.01 -0.06 0.05 2 6 -0.02 0.04 -0.01 0.03 -0.00 0.01 0.03 0.05 -0.02 3 6 -0.03 -0.04 -0.00 -0.02 0.02 0.01 -0.06 0.00 -0.01 4 6 0.06 -0.03 -0.01 -0.01 -0.02 -0.03 0.05 -0.04 0.04 5 6 -0.11 0.11 -0.03 0.11 0.01 0.02 0.17 0.08 0.05 6 6 -0.02 -0.06 0.00 -0.01 0.02 0.04 -0.05 -0.01 -0.08 7 1 0.30 0.12 0.07 0.17 0.16 -0.04 -0.19 -0.14 0.04 8 1 -0.15 -0.06 -0.00 -0.25 -0.25 0.02 0.09 0.19 -0.06 9 8 -0.01 0.03 -0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.01 10 1 0.01 -0.13 0.48 -0.01 0.11 -0.38 -0.00 -0.03 0.10 11 6 0.05 -0.08 0.00 -0.05 -0.01 0.01 -0.07 -0.02 0.01 12 1 -0.20 0.08 -0.01 -0.15 0.00 -0.12 -0.19 0.01 -0.14 13 1 0.38 0.09 0.17 -0.05 0.02 -0.09 -0.08 0.03 -0.12 14 1 -0.02 0.15 -0.00 0.05 0.02 0.01 0.04 0.04 0.01 15 1 0.19 -0.15 -0.00 0.22 -0.15 -0.01 -0.12 0.20 0.02 16 1 -0.13 0.09 0.00 -0.35 0.19 -0.03 -0.19 0.07 -0.03 17 1 0.03 0.02 0.00 0.29 0.11 0.02 -0.31 -0.18 -0.02 18 1 0.19 0.07 0.03 0.00 0.07 -0.06 0.35 0.25 -0.03 19 1 0.03 0.14 -0.00 -0.03 0.27 -0.01 0.02 -0.18 -0.01 20 1 -0.04 -0.33 0.04 0.04 -0.28 -0.03 0.03 -0.14 -0.01 21 1 -0.06 -0.01 -0.00 -0.26 0.13 -0.03 0.38 -0.07 0.05 22 1 -0.20 0.17 0.03 -0.00 -0.04 -0.02 -0.32 0.05 -0.14 28 29 30 A A A Frequencies -- 1186.2029 1208.1155 1282.8431 Red. masses -- 2.3791 1.4878 1.3236 Frc consts -- 1.9723 1.2794 1.2834 IR Inten -- 44.7646 10.3903 23.4344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.12 -0.04 0.02 -0.03 -0.02 -0.03 -0.09 2 6 0.00 -0.03 -0.13 0.02 -0.05 0.03 0.02 0.03 0.02 3 6 -0.01 0.03 0.13 -0.00 0.05 -0.03 -0.03 -0.03 0.04 4 6 -0.01 -0.01 -0.14 -0.02 -0.05 -0.01 0.03 0.03 -0.04 5 6 0.03 0.01 0.19 0.08 0.10 -0.04 -0.02 -0.07 0.05 6 6 0.03 -0.01 -0.09 0.04 -0.02 0.06 0.01 0.03 0.03 7 1 0.01 -0.11 0.17 -0.39 -0.27 -0.00 -0.35 -0.16 -0.06 8 1 -0.22 0.09 -0.08 0.02 -0.10 0.05 0.47 0.19 0.04 9 8 -0.01 0.02 -0.04 -0.02 0.02 -0.02 -0.01 0.02 -0.02 10 1 0.00 -0.06 0.19 0.01 -0.13 0.47 0.01 -0.06 0.24 11 6 0.01 -0.01 -0.07 -0.04 -0.06 0.03 0.00 0.02 -0.01 12 1 -0.04 0.06 0.10 -0.24 0.02 -0.15 0.06 0.00 0.04 13 1 0.05 -0.04 0.12 0.10 0.07 -0.06 -0.07 -0.04 0.04 14 1 -0.26 0.02 -0.08 0.10 0.10 0.03 -0.02 -0.06 -0.01 15 1 -0.13 -0.24 -0.12 0.16 -0.04 -0.01 -0.09 -0.04 -0.03 16 1 0.13 0.04 0.17 -0.02 -0.07 -0.06 -0.07 0.13 0.08 17 1 0.26 -0.20 0.12 0.09 0.08 -0.03 0.15 -0.00 0.05 18 1 -0.21 0.03 -0.20 -0.21 -0.07 -0.04 0.11 0.07 -0.00 19 1 0.27 0.04 -0.09 -0.07 -0.04 0.01 -0.05 0.44 0.00 20 1 -0.12 0.12 0.16 0.06 0.31 -0.07 0.05 -0.40 -0.04 21 1 0.02 0.28 0.09 -0.17 0.00 -0.03 -0.11 -0.12 -0.09 22 1 0.11 -0.17 -0.13 0.31 -0.15 0.05 0.06 -0.03 0.01 31 32 33 A A A Frequencies -- 1283.9097 1303.0432 1344.6809 Red. masses -- 1.3191 1.3164 1.3387 Frc consts -- 1.2811 1.3169 1.4262 IR Inten -- 5.4352 7.1390 10.1938 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.05 -0.03 -0.02 -0.00 0.02 0.01 2 6 -0.03 -0.00 0.10 -0.04 0.00 -0.01 -0.01 0.03 0.00 3 6 0.02 0.00 -0.04 0.04 -0.01 0.07 0.03 0.04 0.01 4 6 -0.03 -0.00 -0.04 -0.04 -0.00 -0.02 0.07 -0.05 -0.00 5 6 0.03 0.02 0.08 0.07 0.05 -0.07 0.04 -0.09 -0.04 6 6 -0.03 -0.01 -0.05 -0.02 0.01 0.02 -0.06 -0.02 0.00 7 1 0.04 0.01 0.02 -0.01 0.04 -0.06 0.35 0.22 0.03 8 1 0.11 0.16 -0.04 -0.11 -0.10 0.01 0.09 -0.02 0.01 9 8 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.03 -0.01 10 1 -0.00 0.01 -0.03 -0.00 -0.01 0.03 0.01 -0.10 0.38 11 6 -0.00 -0.01 -0.02 -0.02 -0.02 0.02 -0.01 0.03 0.02 12 1 -0.04 0.03 0.03 -0.05 -0.03 -0.09 0.06 -0.05 -0.08 13 1 -0.01 -0.02 0.03 0.03 0.05 -0.10 -0.08 -0.01 -0.04 14 1 -0.08 0.01 -0.03 0.04 0.05 0.02 0.02 -0.11 0.01 15 1 0.19 -0.18 -0.02 -0.45 0.22 -0.05 -0.36 0.19 -0.04 16 1 0.01 -0.01 0.01 0.49 -0.31 0.02 -0.36 0.20 -0.04 17 1 0.39 0.31 -0.02 0.13 -0.08 0.07 0.06 0.02 0.00 18 1 -0.32 -0.23 0.05 -0.19 -0.11 -0.00 -0.38 -0.18 -0.05 19 1 -0.19 -0.06 0.08 0.01 0.33 0.00 -0.01 -0.20 0.01 20 1 0.02 0.06 -0.02 -0.06 -0.20 0.06 -0.02 -0.09 0.02 21 1 0.42 -0.28 0.01 -0.04 -0.05 -0.02 0.00 0.02 0.01 22 1 -0.31 0.22 0.04 -0.25 0.15 -0.02 0.13 -0.05 0.03 34 35 36 A A A Frequencies -- 1369.3654 1370.8983 1376.3539 Red. masses -- 1.4331 1.5182 1.4239 Frc consts -- 1.5834 1.6811 1.5893 IR Inten -- 3.1165 8.6023 1.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.00 0.05 -0.07 0.03 -0.02 0.05 -0.01 2 6 0.00 -0.06 -0.01 0.01 0.02 0.01 0.01 -0.17 0.01 3 6 -0.08 -0.01 -0.00 -0.09 -0.06 -0.02 -0.01 0.05 0.01 4 6 0.05 -0.03 -0.01 0.03 0.04 -0.01 0.03 -0.02 0.01 5 6 0.00 0.05 0.02 -0.01 -0.10 -0.03 -0.01 -0.05 -0.02 6 6 -0.10 -0.06 0.01 0.07 0.09 0.00 0.03 0.01 -0.01 7 1 0.12 0.09 -0.01 -0.22 -0.09 -0.03 0.10 0.06 -0.03 8 1 0.43 0.25 0.04 -0.34 -0.26 -0.03 -0.22 -0.04 -0.03 9 8 0.00 -0.02 0.01 -0.01 0.03 -0.01 -0.00 0.01 -0.00 10 1 -0.00 0.05 -0.18 0.00 -0.07 0.28 -0.00 -0.03 0.12 11 6 -0.00 -0.01 -0.01 0.00 0.03 0.02 0.01 0.02 0.01 12 1 0.01 0.01 0.07 0.04 -0.04 -0.10 0.02 -0.01 -0.05 13 1 0.02 0.01 -0.01 -0.07 -0.02 0.00 -0.04 -0.01 0.00 14 1 0.01 0.07 -0.01 -0.01 -0.14 0.01 -0.01 -0.07 0.01 15 1 -0.21 0.13 -0.02 -0.14 -0.02 -0.01 -0.05 0.10 0.00 16 1 0.01 0.01 0.02 0.02 0.04 -0.00 -0.20 0.13 0.02 17 1 0.30 0.14 0.01 0.38 0.28 0.00 -0.10 -0.13 -0.00 18 1 0.14 0.13 -0.02 0.20 0.11 0.00 0.12 0.14 -0.04 19 1 0.03 -0.00 -0.00 -0.06 -0.28 0.01 -0.04 0.63 -0.01 20 1 0.00 0.48 -0.02 0.00 0.22 0.02 0.00 0.41 0.00 21 1 -0.41 0.17 -0.02 -0.09 0.19 0.01 0.30 -0.19 0.02 22 1 -0.02 0.08 0.03 -0.33 0.14 -0.02 -0.16 0.15 0.03 37 38 39 A A A Frequencies -- 1378.9577 1399.8879 1408.5919 Red. masses -- 1.5236 1.4762 1.3421 Frc consts -- 1.7070 1.7044 1.5690 IR Inten -- 8.8585 21.4871 2.2964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 -0.00 -0.02 0.02 0.01 0.02 -0.03 -0.00 2 6 0.06 0.02 0.02 0.01 -0.01 -0.00 -0.01 0.01 0.00 3 6 -0.10 -0.04 0.01 -0.02 -0.03 0.00 0.02 0.04 0.00 4 6 0.06 -0.01 -0.01 -0.07 0.06 -0.00 0.07 -0.06 0.00 5 6 -0.03 0.05 -0.03 0.09 -0.06 -0.00 -0.06 0.04 0.02 6 6 0.03 -0.04 -0.00 -0.05 -0.01 -0.01 0.06 0.02 0.00 7 1 0.12 0.01 0.01 0.26 0.15 0.06 -0.28 -0.14 -0.08 8 1 -0.16 -0.01 -0.01 0.07 -0.03 -0.00 -0.15 0.02 -0.01 9 8 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 10 1 -0.00 0.04 -0.17 -0.00 -0.07 0.25 -0.01 0.05 -0.21 11 6 -0.00 -0.02 0.01 -0.12 0.01 -0.04 -0.08 -0.02 -0.05 12 1 0.01 -0.01 0.02 0.36 -0.20 0.18 0.25 -0.07 0.36 13 1 0.06 0.04 -0.04 0.31 0.18 0.24 0.28 0.11 0.24 14 1 0.02 0.08 0.01 0.45 -0.07 0.01 0.43 0.13 0.00 15 1 -0.35 0.13 -0.03 0.20 -0.11 0.02 -0.22 0.09 -0.02 16 1 0.11 -0.05 -0.00 0.23 -0.11 0.04 -0.26 0.12 -0.06 17 1 0.44 0.14 0.03 0.01 0.05 0.00 -0.00 -0.04 -0.00 18 1 0.19 0.10 0.05 0.20 0.10 0.00 -0.23 -0.11 -0.01 19 1 -0.10 -0.05 -0.00 0.04 0.02 -0.00 -0.06 -0.01 0.00 20 1 0.07 -0.11 -0.02 0.02 0.04 -0.03 -0.03 -0.02 0.05 21 1 0.42 -0.19 0.03 0.07 -0.01 0.01 -0.04 0.01 -0.01 22 1 0.39 -0.22 0.05 0.09 -0.03 0.03 -0.16 0.06 -0.04 40 41 42 A A A Frequencies -- 1470.4665 1478.7720 1480.2733 Red. masses -- 1.0842 1.0884 1.0962 Frc consts -- 1.3812 1.4023 1.4153 IR Inten -- 1.4847 8.2106 7.6479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.02 0.03 0.03 2 6 -0.00 0.02 0.00 -0.03 -0.00 0.02 -0.02 0.00 0.01 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.01 -0.02 0.04 -0.03 4 6 -0.03 -0.05 -0.04 -0.01 -0.04 -0.02 0.01 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 6 6 0.02 -0.02 0.02 -0.00 0.03 -0.02 -0.01 0.04 -0.03 7 1 -0.04 0.08 -0.31 -0.01 -0.09 0.26 0.01 -0.10 0.36 8 1 -0.19 0.26 0.02 0.12 -0.24 -0.02 0.15 -0.34 -0.03 9 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 11 6 -0.00 0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.01 12 1 0.00 -0.04 -0.14 0.15 -0.08 0.07 0.09 -0.06 0.00 13 1 0.06 0.02 0.11 0.07 0.12 -0.25 0.05 0.07 -0.11 14 1 -0.01 -0.19 0.00 -0.09 0.24 -0.00 -0.05 0.08 -0.00 15 1 0.28 0.47 -0.06 0.14 0.32 -0.04 -0.00 -0.01 -0.00 16 1 0.07 0.15 0.51 0.01 0.12 0.33 -0.03 0.02 -0.01 17 1 0.13 -0.14 -0.02 -0.06 0.16 0.01 0.21 -0.34 -0.03 18 1 0.02 -0.06 0.19 -0.04 0.03 -0.17 0.04 -0.10 0.39 19 1 0.04 -0.07 0.01 0.24 0.02 0.04 0.21 -0.01 0.03 20 1 0.01 -0.01 -0.03 0.09 -0.01 -0.23 0.07 0.02 -0.20 21 1 -0.09 -0.10 0.01 0.19 0.28 -0.03 -0.15 -0.33 0.04 22 1 -0.01 -0.05 -0.13 0.01 0.10 0.32 -0.07 -0.09 -0.35 43 44 45 A A A Frequencies -- 1482.3583 1484.7231 1489.5621 Red. masses -- 1.0825 1.0558 1.0889 Frc consts -- 1.4015 1.3712 1.4235 IR Inten -- 5.4692 9.7883 10.2064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.02 2 6 -0.04 0.00 0.03 -0.01 -0.00 0.00 0.02 0.00 -0.01 3 6 0.01 -0.04 0.03 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 4 6 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 5 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.02 -0.06 -0.01 6 6 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.01 7 1 -0.00 0.03 -0.09 0.04 -0.03 0.16 0.04 0.09 -0.14 8 1 -0.09 0.06 0.01 0.06 -0.17 -0.01 -0.11 0.09 0.01 9 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.03 0.14 11 6 0.01 0.00 -0.01 0.02 0.01 -0.04 0.01 -0.04 -0.01 12 1 -0.10 0.08 0.05 -0.36 0.33 0.26 -0.00 0.14 0.47 13 1 -0.08 -0.09 0.12 -0.32 -0.35 0.38 -0.24 -0.07 -0.35 14 1 0.09 -0.05 0.00 0.34 -0.08 0.00 0.07 0.60 -0.00 15 1 -0.07 -0.01 0.00 0.03 0.12 -0.01 0.09 0.05 -0.00 16 1 0.01 -0.02 -0.03 0.05 0.01 0.10 0.02 0.03 0.10 17 1 -0.14 0.36 0.03 0.09 -0.13 -0.01 -0.01 0.03 -0.00 18 1 -0.05 0.10 -0.37 0.02 -0.04 0.15 0.04 0.02 -0.01 19 1 0.44 0.00 0.08 0.06 0.00 0.01 -0.16 -0.02 -0.02 20 1 0.17 -0.01 -0.42 0.02 -0.00 -0.06 -0.05 0.01 0.15 21 1 -0.10 -0.30 0.04 0.09 0.14 -0.02 -0.08 -0.15 0.02 22 1 -0.03 -0.10 -0.30 0.03 0.05 0.16 -0.02 -0.05 -0.17 46 47 48 A A A Frequencies -- 1495.4783 2993.7469 3003.2107 Red. masses -- 1.0997 1.0676 1.0594 Frc consts -- 1.4491 5.6376 5.6295 IR Inten -- 2.1563 50.6445 42.5762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 2 6 -0.05 0.00 0.02 0.03 -0.00 -0.06 0.00 -0.00 -0.00 3 6 -0.01 0.03 -0.02 -0.00 0.01 0.01 -0.00 0.00 -0.00 4 6 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 0.01 0.01 5 6 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.01 -0.03 0.02 0.00 -0.00 0.00 -0.03 0.05 -0.03 7 1 -0.02 0.09 -0.32 -0.03 0.05 0.02 0.36 -0.58 -0.24 8 1 -0.17 0.29 0.02 0.00 0.00 -0.03 -0.02 -0.01 0.61 9 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 -0.02 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 12 1 0.04 -0.01 0.07 -0.00 -0.00 0.00 -0.04 -0.06 0.02 13 1 -0.02 0.02 -0.13 -0.00 0.00 0.00 -0.05 0.08 0.03 14 1 -0.03 0.14 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.08 15 1 -0.08 -0.21 0.03 0.00 0.00 -0.00 0.00 -0.01 -0.12 16 1 -0.03 -0.05 -0.20 -0.01 -0.01 0.01 -0.04 -0.07 0.03 17 1 0.13 -0.26 -0.02 0.00 0.01 -0.10 -0.00 -0.00 0.02 18 1 0.03 -0.07 0.29 0.05 -0.08 -0.03 0.00 -0.01 -0.00 19 1 0.39 -0.00 0.06 -0.09 0.01 0.92 -0.00 0.00 0.04 20 1 0.13 -0.00 -0.36 -0.28 -0.00 -0.14 -0.03 0.00 -0.01 21 1 0.11 0.24 -0.02 0.00 -0.01 -0.12 -0.00 -0.00 0.06 22 1 0.01 0.07 0.25 0.04 0.07 -0.03 0.09 0.17 -0.07 49 50 51 A A A Frequencies -- 3014.2558 3016.0892 3018.1173 Red. masses -- 1.0528 1.0586 1.0584 Frc consts -- 5.6360 5.6739 5.6805 IR Inten -- 17.8245 30.6663 76.6040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 -0.02 -0.03 -0.04 0.01 0.02 0.02 2 6 0.01 0.00 0.01 0.02 0.00 0.01 0.01 -0.00 0.01 3 6 -0.01 0.02 -0.00 -0.01 0.01 -0.01 -0.02 0.04 -0.03 4 6 -0.02 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.01 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.01 -0.00 0.00 0.02 0.00 0.00 -0.01 7 1 0.02 -0.03 -0.01 0.04 -0.07 -0.02 0.01 -0.01 -0.00 8 1 0.00 0.00 -0.06 0.01 0.01 -0.23 -0.00 -0.01 0.17 9 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.03 -0.00 0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.00 12 1 -0.14 -0.24 0.08 0.12 0.20 -0.07 0.08 0.13 -0.05 13 1 -0.19 0.30 0.10 0.16 -0.25 -0.08 0.12 -0.19 -0.06 14 1 0.03 -0.00 -0.29 -0.02 0.00 0.24 -0.02 0.00 0.16 15 1 -0.02 0.03 0.56 0.00 -0.00 -0.03 0.00 -0.01 -0.06 16 1 0.23 0.38 -0.18 0.01 0.02 -0.01 0.06 0.10 -0.04 17 1 -0.01 0.00 0.12 -0.01 -0.00 0.17 -0.02 -0.01 0.59 18 1 0.14 -0.23 -0.10 0.07 -0.12 -0.05 0.27 -0.45 -0.19 19 1 0.01 -0.00 -0.03 0.01 -0.00 -0.04 0.01 -0.00 -0.04 20 1 -0.08 -0.00 -0.04 -0.25 -0.01 -0.11 -0.08 0.00 -0.04 21 1 -0.00 0.01 0.15 -0.02 0.03 0.62 0.01 -0.02 -0.34 22 1 0.05 0.09 -0.04 0.21 0.36 -0.17 -0.12 -0.19 0.09 52 53 54 A A A Frequencies -- 3021.3027 3036.1686 3043.3706 Red. masses -- 1.0549 1.0999 1.0891 Frc consts -- 5.6732 5.9736 5.9434 IR Inten -- 58.3545 74.8550 88.9233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.01 -0.03 0.01 2 6 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.06 -0.00 -0.04 3 6 0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.01 0.02 0.00 4 6 -0.01 -0.02 -0.03 -0.00 -0.01 0.00 0.00 0.00 0.01 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.01 0.01 -0.01 0.03 -0.04 -0.07 0.00 -0.01 0.00 7 1 0.07 -0.12 -0.05 -0.31 0.51 0.19 -0.04 0.06 0.02 8 1 -0.01 -0.00 0.17 -0.01 -0.03 0.62 0.00 0.00 -0.05 9 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.03 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 12 1 0.16 0.27 -0.09 -0.00 0.00 0.00 -0.01 -0.02 0.01 13 1 0.22 -0.34 -0.12 0.02 -0.04 -0.01 -0.02 0.03 0.01 14 1 -0.03 0.00 0.29 0.00 0.00 -0.05 0.00 -0.00 -0.02 15 1 -0.02 0.04 0.53 -0.00 -0.00 -0.01 0.00 -0.01 -0.14 16 1 0.15 0.25 -0.12 0.04 0.07 -0.03 -0.00 -0.00 0.00 17 1 0.01 0.01 -0.34 0.00 -0.00 0.01 -0.00 0.00 0.06 18 1 -0.05 0.08 0.04 -0.04 0.07 0.03 0.15 -0.25 -0.10 19 1 -0.01 0.00 0.05 0.01 -0.00 -0.09 -0.03 0.00 0.21 20 1 0.19 0.00 0.09 -0.13 -0.00 -0.05 0.76 0.01 0.33 21 1 0.00 -0.01 -0.14 -0.00 -0.01 -0.03 -0.00 -0.00 0.05 22 1 -0.02 -0.02 0.01 0.19 0.33 -0.14 0.17 0.30 -0.13 55 56 57 A A A Frequencies -- 3048.2231 3053.8386 3060.1898 Red. masses -- 1.1008 1.1038 1.1036 Frc consts -- 6.0261 6.0651 6.0891 IR Inten -- 58.1738 38.1228 150.9346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 0.03 -0.06 0.01 0.01 -0.02 2 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.02 3 6 0.02 -0.04 -0.05 -0.00 0.00 0.01 0.01 -0.02 -0.05 4 6 -0.02 -0.04 0.04 -0.01 -0.02 0.03 0.02 0.03 -0.05 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.01 7 1 0.05 -0.09 -0.03 -0.07 0.10 0.04 -0.03 0.05 0.02 8 1 0.00 0.01 -0.13 -0.00 -0.01 0.29 -0.00 -0.01 0.11 9 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 12 1 -0.01 -0.02 0.00 -0.00 -0.01 0.00 0.02 0.03 -0.01 13 1 0.00 0.00 -0.00 0.02 -0.02 -0.01 0.02 -0.04 -0.01 14 1 -0.00 0.00 0.05 -0.00 0.00 -0.00 0.01 -0.00 -0.08 15 1 0.00 -0.03 -0.25 0.00 -0.02 -0.24 -0.01 0.04 0.46 16 1 0.29 0.47 -0.20 0.16 0.26 -0.11 -0.22 -0.35 0.15 17 1 -0.01 -0.02 0.41 -0.00 0.00 -0.08 -0.01 -0.03 0.54 18 1 -0.28 0.47 0.18 0.02 -0.03 -0.01 -0.17 0.29 0.11 19 1 -0.01 0.00 0.11 -0.02 0.01 0.16 -0.03 0.00 0.19 20 1 0.06 0.00 0.02 0.12 0.00 0.05 0.16 0.00 0.07 21 1 0.00 -0.01 -0.15 -0.01 0.05 0.59 -0.00 0.02 0.22 22 1 0.07 0.11 -0.05 -0.27 -0.47 0.19 -0.07 -0.12 0.05 58 59 60 A A A Frequencies -- 3077.7084 3091.2045 3798.8095 Red. masses -- 1.1005 1.1021 1.0663 Frc consts -- 6.1418 6.2049 9.0659 IR Inten -- 61.3477 60.6045 34.0994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.02 0.03 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.06 -0.00 -0.00 0.05 -0.00 -0.00 0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.05 -0.02 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.50 0.81 0.29 11 6 0.01 -0.08 -0.04 0.03 0.04 -0.07 -0.00 0.00 0.00 12 1 0.27 0.42 -0.16 -0.33 -0.55 0.18 0.00 -0.00 -0.00 13 1 -0.38 0.57 0.19 -0.01 0.03 -0.01 -0.00 -0.00 -0.00 14 1 -0.04 -0.02 0.44 -0.06 0.01 0.73 0.00 0.00 0.00 15 1 -0.00 0.00 0.03 -0.00 0.01 0.07 0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 -0.03 -0.05 0.02 -0.00 0.00 0.00 17 1 0.00 -0.00 0.03 0.00 -0.00 0.02 -0.00 -0.00 0.00 18 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 19 1 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 21 1 -0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 22 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 114.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 583.471605 1046.311579 1208.967034 X 0.999771 -0.007481 0.020046 Y 0.007038 0.999732 0.022054 Z -0.020205 -0.021908 0.999556 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14845 0.08278 0.07164 Rotational constants (GHZ): 3.09311 1.72486 1.49280 Zero-point vibrational energy 527251.8 (Joules/Mol) 126.01621 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 198.86 293.47 356.36 374.54 418.08 (Kelvin) 439.30 501.54 608.29 616.95 684.48 709.62 821.94 1029.68 1118.44 1198.57 1236.79 1261.95 1302.59 1351.86 1396.58 1416.65 1471.68 1509.43 1551.20 1591.38 1605.25 1665.42 1706.68 1738.21 1845.73 1847.26 1874.79 1934.70 1970.21 1972.42 1980.27 1984.01 2014.13 2026.65 2115.67 2127.62 2129.78 2132.78 2136.19 2143.15 2151.66 4307.33 4320.95 4336.84 4339.48 4342.40 4346.98 4368.37 4378.73 4385.71 4393.79 4402.93 4428.14 4447.55 5465.64 Zero-point correction= 0.200820 (Hartree/Particle) Thermal correction to Energy= 0.209144 Thermal correction to Enthalpy= 0.210088 Thermal correction to Gibbs Free Energy= 0.168999 Sum of electronic and zero-point Energies= -350.326963 Sum of electronic and thermal Energies= -350.318638 Sum of electronic and thermal Enthalpies= -350.317694 Sum of electronic and thermal Free Energies= -350.358783 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.240 33.553 86.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.092 Vibrational 129.462 27.591 18.276 Vibration 1 0.614 1.915 2.828 Vibration 2 0.640 1.834 2.097 Vibration 3 0.661 1.767 1.747 Vibration 4 0.668 1.745 1.660 Vibration 5 0.687 1.691 1.471 Vibration 6 0.696 1.664 1.388 Vibration 7 0.726 1.578 1.173 Vibration 8 0.785 1.421 0.883 Vibration 9 0.790 1.408 0.863 Vibration 10 0.832 1.304 0.722 Vibration 11 0.849 1.265 0.675 Vibration 12 0.927 1.093 0.502 Q Log10(Q) Ln(Q) Total Bot 0.184381D-77 -77.734283 -178.989802 Total V=0 0.432757D+15 14.636244 33.701197 Vib (Bot) 0.125146D-90 -90.902585 -209.310936 Vib (Bot) 1 0.147188D+01 0.167871 0.386537 Vib (Bot) 2 0.976071D+00 -0.010519 -0.024220 Vib (Bot) 3 0.788859D+00 -0.103001 -0.237168 Vib (Bot) 4 0.746025D+00 -0.127247 -0.292997 Vib (Bot) 5 0.657908D+00 -0.181835 -0.418690 Vib (Bot) 6 0.620982D+00 -0.206921 -0.476453 Vib (Bot) 7 0.529760D+00 -0.275921 -0.635331 Vib (Bot) 8 0.414436D+00 -0.382542 -0.880836 Vib (Bot) 9 0.406720D+00 -0.390705 -0.899631 Vib (Bot) 10 0.352834D+00 -0.452430 -1.041759 Vib (Bot) 11 0.335230D+00 -0.474657 -1.092937 Vib (Bot) 12 0.269063D+00 -0.570146 -1.312809 Vib (V=0) 0.293726D+02 1.467943 3.380063 Vib (V=0) 1 0.205448D+01 0.312703 0.720024 Vib (V=0) 2 0.159668D+01 0.203219 0.467928 Vib (V=0) 3 0.143397D+01 0.156540 0.360446 Vib (V=0) 4 0.139808D+01 0.145533 0.335102 Vib (V=0) 5 0.132634D+01 0.122656 0.282426 Vib (V=0) 6 0.129726D+01 0.113026 0.260252 Vib (V=0) 7 0.122845D+01 0.089359 0.205757 Vib (V=0) 8 0.114943D+01 0.060482 0.139265 Vib (V=0) 9 0.114453D+01 0.058628 0.134995 Vib (V=0) 10 0.111196D+01 0.046088 0.106122 Vib (V=0) 11 0.110198D+01 0.042174 0.097108 Vib (V=0) 12 0.106780D+01 0.028489 0.065599 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479080D+08 7.680408 17.684793 Rotational 0.307534D+06 5.487893 12.636341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007034 -0.000001914 -0.000001513 2 6 -0.000001669 0.000004774 0.000002976 3 6 0.000007866 -0.000001468 0.000002163 4 6 0.000003060 0.000008811 0.000029312 5 6 0.000011422 -0.000058060 -0.000007256 6 6 -0.000050847 0.000016627 -0.000020514 7 1 0.000003536 -0.000005477 0.000002513 8 1 -0.000004402 -0.000005784 0.000002186 9 8 0.000005605 0.000013127 0.000006222 10 1 -0.000004432 -0.000003853 0.000007224 11 6 0.000149836 0.000037753 0.000033870 12 1 -0.000104849 -0.000006557 -0.000032860 13 1 -0.000016737 -0.000002014 -0.000011224 14 1 -0.000012426 0.000001622 -0.000007759 15 1 0.000001804 -0.000002217 -0.000016704 16 1 0.000004304 0.000002889 -0.000000848 17 1 0.000001451 0.000003331 -0.000000677 18 1 -0.000003779 0.000000836 0.000002160 19 1 0.000002657 0.000002976 -0.000000513 20 1 0.000002041 -0.000000379 0.000003126 21 1 0.000000775 -0.000000396 0.000003602 22 1 -0.000002250 -0.000004627 0.000004512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149836 RMS 0.000026567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107677 RMS 0.000011373 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 --- 0.00241 0.00281 0.00421 0.00436 0.00522 Eigenvalues --- 0.01477 0.01679 0.03476 0.03692 0.03777 Eigenvalues --- 0.03805 0.03865 0.03976 0.04090 0.04436 Eigenvalues --- 0.04459 0.04723 0.05258 0.05581 0.06095 Eigenvalues --- 0.06381 0.06920 0.07070 0.07278 0.07626 Eigenvalues --- 0.07901 0.08081 0.08185 0.09999 0.10919 Eigenvalues --- 0.12078 0.12168 0.13844 0.14901 0.16118 Eigenvalues --- 0.17832 0.19197 0.21097 0.23422 0.23895 Eigenvalues --- 0.24495 0.26559 0.26797 0.26951 0.28234 Eigenvalues --- 0.31891 0.32054 0.32285 0.32311 0.32496 Eigenvalues --- 0.32552 0.32854 0.32939 0.33055 0.33212 Eigenvalues --- 0.33279 0.33307 0.33722 0.34179 0.51919 Angle between quadratic step and forces= 71.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015277 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89589 0.00000 0.00000 0.00001 0.00001 2.89589 R2 2.89589 -0.00000 0.00000 -0.00001 -0.00001 2.89587 R3 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06834 R4 2.06726 0.00000 0.00000 0.00001 0.00001 2.06727 R5 2.89606 0.00000 0.00000 0.00001 0.00001 2.89607 R6 2.07345 0.00000 0.00000 0.00000 0.00000 2.07345 R7 2.06745 0.00000 0.00000 0.00000 0.00000 2.06745 R8 2.89689 0.00000 0.00000 -0.00001 -0.00001 2.89688 R9 2.06778 -0.00000 0.00000 -0.00000 -0.00000 2.06778 R10 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R11 2.90026 0.00001 0.00000 0.00007 0.00007 2.90034 R12 2.06938 -0.00001 0.00000 -0.00003 -0.00003 2.06935 R13 2.06755 0.00000 0.00000 0.00001 0.00001 2.06756 R14 2.90953 0.00004 0.00000 0.00018 0.00018 2.90971 R15 2.74067 -0.00001 0.00000 -0.00011 -0.00011 2.74056 R16 2.88891 0.00004 0.00000 0.00019 0.00019 2.88910 R17 2.07094 -0.00000 0.00000 -0.00001 -0.00001 2.07093 R18 2.07062 -0.00000 0.00000 -0.00002 -0.00002 2.07060 R19 1.82440 -0.00001 0.00000 -0.00001 -0.00001 1.82439 R20 2.06465 -0.00011 0.00000 -0.00034 -0.00034 2.06431 R21 2.06753 0.00001 0.00000 0.00002 0.00002 2.06755 R22 2.06442 0.00001 0.00000 0.00002 0.00002 2.06444 A1 1.94399 0.00000 0.00000 -0.00003 -0.00003 1.94395 A2 1.90821 -0.00000 0.00000 0.00000 0.00000 1.90822 A3 1.92617 -0.00000 0.00000 -0.00003 -0.00003 1.92613 A4 1.90983 0.00000 0.00000 0.00002 0.00002 1.90984 A5 1.91157 -0.00000 0.00000 0.00005 0.00005 1.91162 A6 1.86223 0.00000 0.00000 -0.00000 -0.00000 1.86223 A7 1.93938 0.00001 0.00000 0.00002 0.00002 1.93940 A8 1.90669 -0.00000 0.00000 -0.00002 -0.00002 1.90668 A9 1.92388 -0.00000 0.00000 -0.00000 -0.00000 1.92387 A10 1.90724 -0.00000 0.00000 -0.00002 -0.00002 1.90722 A11 1.92401 -0.00000 0.00000 -0.00001 -0.00001 1.92401 A12 1.86084 0.00000 0.00000 0.00002 0.00002 1.86087 A13 1.94605 0.00000 0.00000 -0.00003 -0.00003 1.94602 A14 1.90882 0.00000 0.00000 -0.00001 -0.00001 1.90882 A15 1.92512 -0.00001 0.00000 -0.00004 -0.00004 1.92508 A16 1.90972 -0.00000 0.00000 -0.00003 -0.00003 1.90969 A17 1.90986 0.00000 0.00000 0.00008 0.00008 1.90994 A18 1.86234 0.00000 0.00000 0.00003 0.00003 1.86237 A19 1.97813 -0.00000 0.00000 -0.00007 -0.00007 1.97807 A20 1.90846 0.00001 0.00000 0.00007 0.00007 1.90853 A21 1.93038 0.00000 0.00000 0.00004 0.00004 1.93042 A22 1.88185 -0.00001 0.00000 -0.00010 -0.00010 1.88175 A23 1.89613 0.00000 0.00000 0.00001 0.00001 1.89613 A24 1.86490 0.00000 0.00000 0.00005 0.00005 1.86496 A25 1.92622 0.00000 0.00000 -0.00000 -0.00000 1.92621 A26 1.84386 -0.00000 0.00000 0.00000 0.00000 1.84386 A27 1.93545 -0.00000 0.00000 -0.00007 -0.00007 1.93538 A28 1.91793 0.00001 0.00000 0.00011 0.00011 1.91804 A29 1.93556 -0.00000 0.00000 -0.00004 -0.00004 1.93552 A30 1.90255 0.00000 0.00000 0.00000 0.00000 1.90255 A31 1.97571 -0.00001 0.00000 -0.00009 -0.00009 1.97562 A32 1.92903 0.00000 0.00000 0.00005 0.00005 1.92908 A33 1.90915 0.00000 0.00000 -0.00000 -0.00000 1.90915 A34 1.90234 0.00000 0.00000 -0.00005 -0.00005 1.90230 A35 1.88668 0.00000 0.00000 0.00002 0.00002 1.88670 A36 1.85668 0.00000 0.00000 0.00008 0.00008 1.85676 A37 1.88697 -0.00000 0.00000 0.00003 0.00003 1.88700 A38 1.92646 -0.00001 0.00000 -0.00002 -0.00002 1.92644 A39 1.93223 -0.00001 0.00000 -0.00012 -0.00012 1.93211 A40 1.93848 -0.00001 0.00000 -0.00009 -0.00009 1.93838 A41 1.88991 0.00001 0.00000 0.00020 0.00020 1.89010 A42 1.89245 0.00001 0.00000 0.00013 0.00013 1.89257 A43 1.88282 0.00000 0.00000 -0.00008 -0.00008 1.88273 D1 -0.95997 -0.00000 0.00000 -0.00012 -0.00012 -0.96009 D2 1.14566 -0.00000 0.00000 -0.00014 -0.00014 1.14552 D3 -3.09828 -0.00000 0.00000 -0.00012 -0.00012 -3.09840 D4 1.15285 -0.00000 0.00000 -0.00012 -0.00012 1.15273 D5 -3.02471 -0.00000 0.00000 -0.00014 -0.00014 -3.02485 D6 -0.98547 -0.00000 0.00000 -0.00012 -0.00012 -0.98559 D7 -3.08718 -0.00000 0.00000 -0.00014 -0.00014 -3.08732 D8 -0.98156 -0.00000 0.00000 -0.00016 -0.00016 -0.98171 D9 1.05769 -0.00000 0.00000 -0.00014 -0.00014 1.05755 D10 0.95043 -0.00000 0.00000 0.00008 0.00008 0.95050 D11 3.09001 -0.00000 0.00000 -0.00001 -0.00001 3.09000 D12 -1.15453 -0.00000 0.00000 0.00011 0.00011 -1.15442 D13 -1.16144 -0.00000 0.00000 0.00008 0.00008 -1.16136 D14 0.97814 -0.00000 0.00000 -0.00000 -0.00000 0.97814 D15 3.01679 0.00000 0.00000 0.00012 0.00012 3.01690 D16 3.08608 -0.00000 0.00000 0.00005 0.00005 3.08613 D17 -1.05752 -0.00000 0.00000 -0.00004 -0.00004 -1.05756 D18 0.98112 -0.00000 0.00000 0.00008 0.00008 0.98121 D19 0.95645 0.00000 0.00000 0.00011 0.00011 0.95656 D20 -1.15797 0.00000 0.00000 0.00017 0.00017 -1.15780 D21 3.08217 0.00000 0.00000 0.00016 0.00016 3.08233 D22 -1.14885 -0.00000 0.00000 0.00013 0.00013 -1.14872 D23 3.01991 -0.00000 0.00000 0.00018 0.00018 3.02010 D24 0.97687 0.00000 0.00000 0.00018 0.00018 0.97705 D25 3.09468 -0.00000 0.00000 0.00011 0.00011 3.09479 D26 0.98027 0.00000 0.00000 0.00017 0.00017 0.98043 D27 -1.06278 0.00000 0.00000 0.00016 0.00016 -1.06262 D28 -0.94470 0.00000 0.00000 -0.00008 -0.00008 -0.94478 D29 1.15522 -0.00001 0.00000 -0.00020 -0.00020 1.15502 D30 -3.07893 0.00000 0.00000 -0.00007 -0.00007 -3.07900 D31 1.16919 0.00000 0.00000 -0.00012 -0.00012 1.16907 D32 -3.01407 -0.00001 0.00000 -0.00025 -0.00025 -3.01432 D33 -0.96503 0.00000 0.00000 -0.00011 -0.00011 -0.96515 D34 -3.07923 0.00000 0.00000 -0.00006 -0.00006 -3.07929 D35 -0.97931 -0.00000 0.00000 -0.00018 -0.00018 -0.97949 D36 1.06973 0.00000 0.00000 -0.00005 -0.00005 1.06968 D37 0.90543 0.00000 0.00000 0.00010 0.00010 0.90553 D38 -1.16693 -0.00000 0.00000 -0.00002 -0.00002 -1.16696 D39 3.05737 -0.00000 0.00000 0.00000 0.00000 3.05737 D40 -1.20953 0.00000 0.00000 0.00013 0.00013 -1.20941 D41 3.00129 -0.00000 0.00000 -0.00000 -0.00000 3.00129 D42 0.94240 -0.00000 0.00000 0.00003 0.00003 0.94243 D43 3.05859 0.00000 0.00000 0.00012 0.00012 3.05870 D44 0.98622 -0.00000 0.00000 -0.00001 -0.00001 0.98621 D45 -1.07266 0.00000 0.00000 0.00002 0.00002 -1.07264 D46 -0.90880 -0.00000 0.00000 -0.00010 -0.00010 -0.90891 D47 -3.06314 -0.00000 0.00000 -0.00007 -0.00007 -3.06322 D48 1.20886 -0.00001 0.00000 -0.00015 -0.00015 1.20871 D49 1.11781 -0.00000 0.00000 -0.00004 -0.00004 1.11777 D50 -1.03653 -0.00000 0.00000 -0.00001 -0.00001 -1.03654 D51 -3.04772 -0.00000 0.00000 -0.00009 -0.00009 -3.04780 D52 -3.06068 0.00000 0.00000 0.00001 0.00001 -3.06067 D53 1.06817 0.00000 0.00000 0.00004 0.00004 1.06821 D54 -0.94301 -0.00000 0.00000 -0.00004 -0.00004 -0.94305 D55 3.12148 -0.00000 0.00000 -0.00097 -0.00097 3.12051 D56 1.04362 -0.00000 0.00000 -0.00102 -0.00102 1.04259 D57 -1.08091 -0.00001 0.00000 -0.00104 -0.00104 -1.08195 D58 1.00943 -0.00000 0.00000 -0.00004 -0.00004 1.00939 D59 3.10175 0.00000 0.00000 0.00012 0.00012 3.10187 D60 -1.09014 -0.00000 0.00000 -0.00012 -0.00012 -1.09027 D61 -3.12721 -0.00000 0.00000 -0.00012 -0.00012 -3.12733 D62 -1.03488 0.00000 0.00000 0.00004 0.00004 -1.03484 D63 1.05641 -0.00001 0.00000 -0.00020 -0.00020 1.05621 D64 -1.01341 0.00000 0.00000 -0.00001 -0.00001 -1.01342 D65 1.07892 0.00001 0.00000 0.00015 0.00015 1.07906 D66 -3.11298 -0.00000 0.00000 -0.00009 -0.00009 -3.11307 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.281883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5324 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5325 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,20) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.533 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0942 -DE/DX = 0.0 ! ! R10 R(3,18) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5348 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4503 -DE/DX = 0.0 ! ! R16 R(5,11) 1.5287 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0959 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0957 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9654 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0926 -DE/DX = -0.0001 ! ! R21 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3821 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3326 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.3612 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.425 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.5249 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.6977 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1183 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.2455 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.23 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.2769 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.2378 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.6186 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5002 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.3675 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.3011 -DE/DX = 0.0 ! ! A16 A(4,3,17) 109.4189 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.4271 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.7042 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.3387 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.3468 -DE/DX = 0.0 ! ! A21 A(3,4,16) 110.6025 -DE/DX = 0.0 ! ! A22 A(5,4,15) 107.822 -DE/DX = 0.0 ! ! A23 A(5,4,16) 108.64 -DE/DX = 0.0 ! ! A24 A(15,4,16) 106.8511 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.3641 -DE/DX = 0.0 ! ! A26 A(4,5,9) 105.6452 -DE/DX = 0.0 ! ! A27 A(4,5,11) 110.893 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.8895 -DE/DX = 0.0 ! ! A29 A(6,5,11) 110.8994 -DE/DX = 0.0 ! ! A30 A(9,5,11) 109.0078 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.1998 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.5253 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.3863 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.9962 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.0988 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.3802 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.1154 -DE/DX = 0.0 ! ! A38 A(5,11,12) 110.3779 -DE/DX = 0.0 ! ! A39 A(5,11,13) 110.7083 -DE/DX = 0.0 ! ! A40 A(5,11,14) 111.0665 -DE/DX = 0.0 ! ! A41 A(12,11,13) 108.2837 -DE/DX = 0.0 ! ! A42 A(12,11,14) 108.4291 -DE/DX = 0.0 ! ! A43 A(13,11,14) 107.8774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.002 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 65.6415 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.5182 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 66.0532 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -173.3033 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -56.463 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -176.8826 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.2391 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.6012 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.4554 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.0445 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.1497 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -66.5457 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 56.0434 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 172.8491 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.8194 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -60.5916 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 56.2142 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.8006 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -66.3466 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 176.5956 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -65.8244 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 173.0284 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 55.9706 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 177.3123 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 56.1651 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -60.8927 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.1275 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 66.1892 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -176.4096 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 66.9898 -DE/DX = 0.0 ! ! D32 D(17,3,4,15) -172.6936 -DE/DX = 0.0 ! ! D33 D(17,3,4,16) -55.2923 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) -176.4269 -DE/DX = 0.0 ! ! D35 D(18,3,4,15) -56.1102 -DE/DX = 0.0 ! ! D36 D(18,3,4,16) 61.291 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 51.8774 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -66.8603 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 175.1744 -DE/DX = 0.0 ! ! D40 D(15,4,5,6) -69.3011 -DE/DX = 0.0 ! ! D41 D(15,4,5,9) 171.9611 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 53.9958 -DE/DX = 0.0 ! ! D43 D(16,4,5,6) 175.2442 -DE/DX = 0.0 ! ! D44 D(16,4,5,9) 56.5064 -DE/DX = 0.0 ! ! D45 D(16,4,5,11) -61.4589 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.0707 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.5053 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 69.2625 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 64.0456 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -59.3889 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -174.6212 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -175.3639 -DE/DX = 0.0 ! ! D53 D(11,5,6,7) 61.2015 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) -54.0308 -DE/DX = 0.0 ! ! D55 D(4,5,9,10) 178.8477 -DE/DX = 0.0 ! ! D56 D(6,5,9,10) 59.7948 -DE/DX = 0.0 ! ! D57 D(11,5,9,10) -61.9315 -DE/DX = 0.0 ! ! D58 D(4,5,11,12) 57.836 -DE/DX = 0.0 ! ! D59 D(4,5,11,13) 177.7174 -DE/DX = 0.0 ! ! D60 D(4,5,11,14) -62.4605 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -179.1757 -DE/DX = 0.0 ! ! D62 D(6,5,11,13) -59.2943 -DE/DX = 0.0 ! ! D63 D(6,5,11,14) 60.5278 -DE/DX = 0.0 ! ! D64 D(9,5,11,12) -58.0641 -DE/DX = 0.0 ! ! D65 D(9,5,11,13) 61.8174 -DE/DX = 0.0 ! ! D66 D(9,5,11,14) -178.3606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.823803D+00 0.209390D+01 0.698450D+01 x -0.451542D+00 -0.114771D+01 -0.382833D+01 y 0.570981D+00 0.145129D+01 0.484098D+01 z -0.385671D+00 -0.980279D+00 -0.326986D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114208D+03 0.169239D+02 0.188303D+02 aniso 0.928145D+01 0.137537D+01 0.153030D+01 xx 0.115190D+03 0.170694D+02 0.189923D+02 yx 0.421637D+01 0.624801D+00 0.695185D+00 yy 0.112531D+03 0.166754D+02 0.185539D+02 zx -0.120481D+01 -0.178535D+00 -0.198647D+00 zy -0.271235D+01 -0.401929D+00 -0.447206D+00 zz 0.114902D+03 0.170268D+02 0.189448D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05266476 -0.01106480 0.01824083 6 -1.63988268 -1.98561395 -1.38463252 6 -0.04350067 -3.41496631 -3.33287571 6 2.30385686 -4.60056756 -2.11787781 6 3.92710314 -2.69418554 -0.65421675 6 2.28733653 -1.20760106 1.23432241 1 3.45359254 0.24132658 2.14494932 1 1.69438996 -2.50708562 2.73339357 8 4.95052859 -0.99155492 -2.54231932 1 5.96092643 0.26339592 -1.68638000 6 6.10844381 -4.02156414 0.69694561 1 7.27680861 -5.04831427 -0.66080977 1 7.30563817 -2.64912255 1.67562083 1 5.40580935 -5.36352691 2.09953765 1 1.71793014 -6.08052358 -0.79546747 1 3.48401723 -5.51040915 -3.55111638 1 0.54032294 -2.11273291 -4.82922819 1 -1.17035435 -4.89328921 -4.23789835 1 -2.41880674 -3.33430178 -0.01586906 1 -3.25373798 -1.08112929 -2.30751482 1 0.53853497 1.46094907 -1.30905481 1 -1.18684717 0.92179578 1.47322421 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.823803D+00 0.209390D+01 0.698450D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.823803D+00 0.209390D+01 0.698450D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114208D+03 0.169239D+02 0.188303D+02 aniso 0.928145D+01 0.137537D+01 0.153030D+01 xx 0.118481D+03 0.175571D+02 0.195349D+02 yx -0.220545D+01 -0.326814D+00 -0.363629D+00 yy 0.112355D+03 0.166492D+02 0.185248D+02 zx 0.262137D+01 0.388446D+00 0.432205D+00 zy 0.179016D+01 0.265274D+00 0.295157D+00 zz 0.111788D+03 0.165653D+02 0.184314D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\04-Fe b-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H14O 1-methylcyclohexanol\\0,1\C,-0.025941748,0.00341 82176,0.0148148286\C,-0.01670365,-0.0254670638,1.5469518707\C,1.416011 3685,-0.0125523333,2.0908249754\C,2.2139234857,1.1766087303,1.54381519 89\C,2.2115519404,1.2569920909,0.0111705325\C,0.7700572161,1.195862603 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THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 2 hours 19 minutes 8.8 seconds. Elapsed time: 0 days 0 hours 11 minutes 37.1 seconds. File lengths (MBytes): RWF= 203 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 08:09:21 2021.