Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/562426/Gau-4547.inp" -scrdir="/scratch/webmo-13362/562426/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4548. 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 ****************************************** ---------------------------------------------------------------------- #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 cis (1R,3S)-3-methylcylcohexanol isomer 2 ------------------------------------------------ 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 H 5 B8 6 A7 1 D6 0 O 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 C 3 B14 2 A13 1 D12 0 H 15 B15 3 A14 2 D13 0 H 15 B16 3 A15 2 D14 0 H 15 B17 3 A16 2 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 1.53571 B2 1.53875 B3 1.53856 B4 1.53619 B5 1.53497 B6 1.11642 B7 1.11582 B8 1.11828 B9 1.41007 B10 0.94215 B11 1.11535 B12 1.11603 B13 1.11807 B14 1.53724 B15 1.11434 B16 1.11433 B17 1.11401 B18 1.11564 B19 1.11628 B20 1.11608 B21 1.11669 A1 111.33035 A2 110.25029 A3 111.10636 A4 110.9258 A5 109.94679 A6 109.47759 A7 109.81686 A8 109.47365 A9 107.38101 A10 109.49048 A11 109.92984 A12 108.30519 A13 110.95315 A14 111.16897 A15 111.17496 A16 111.24722 A17 109.30787 A18 109.54859 A19 109.49787 A20 109.91728 D1 56.18796 D2 -56.05101 D3 -56.64512 D4 177.96783 D5 -64.42995 D6 65.34132 D7 -177.44891 D8 -178.9609 D9 64.77263 D10 -177.61037 D11 -62.13747 D12 179.48588 D13 58.7474 D14 178.44893 D15 -61.40321 D16 64.47628 D17 -178.43543 D18 64.3044 D19 -178.35342 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) 1.535 estimate D2E/DX2 ! ! R3 R(1,21) 1.1161 estimate D2E/DX2 ! ! R4 R(1,22) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5387 estimate D2E/DX2 ! ! R6 R(2,19) 1.1156 estimate D2E/DX2 ! ! R7 R(2,20) 1.1163 estimate D2E/DX2 ! ! R8 R(3,4) 1.5386 estimate D2E/DX2 ! ! R9 R(3,14) 1.1181 estimate D2E/DX2 ! ! R10 R(3,15) 1.5372 estimate D2E/DX2 ! ! R11 R(4,5) 1.5362 estimate D2E/DX2 ! ! R12 R(4,12) 1.1154 estimate D2E/DX2 ! ! R13 R(4,13) 1.116 estimate D2E/DX2 ! ! R14 R(5,6) 1.5356 estimate D2E/DX2 ! ! R15 R(5,9) 1.1183 estimate D2E/DX2 ! ! R16 R(5,10) 1.4101 estimate D2E/DX2 ! ! R17 R(6,7) 1.1164 estimate D2E/DX2 ! ! R18 R(6,8) 1.1158 estimate D2E/DX2 ! ! R19 R(10,11) 0.9422 estimate D2E/DX2 ! ! R20 R(15,16) 1.1143 estimate D2E/DX2 ! ! R21 R(15,17) 1.1143 estimate D2E/DX2 ! ! R22 R(15,18) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9258 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4979 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.9173 estimate D2E/DX2 ! ! A4 A(6,1,21) 109.4878 estimate D2E/DX2 ! ! A5 A(6,1,22) 109.8704 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.0594 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3304 estimate D2E/DX2 ! ! A8 A(1,2,19) 109.3079 estimate D2E/DX2 ! ! A9 A(1,2,20) 109.5486 estimate D2E/DX2 ! ! A10 A(3,2,19) 109.5178 estimate D2E/DX2 ! ! A11 A(3,2,20) 109.9212 estimate D2E/DX2 ! ! A12 A(19,2,20) 107.1182 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.2503 estimate D2E/DX2 ! ! A14 A(2,3,14) 108.3052 estimate D2E/DX2 ! ! A15 A(2,3,15) 110.9531 estimate D2E/DX2 ! ! A16 A(4,3,14) 108.2954 estimate D2E/DX2 ! ! A17 A(4,3,15) 110.9299 estimate D2E/DX2 ! ! A18 A(14,3,15) 108.0027 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.1064 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4905 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.9298 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.2981 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.6504 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.2831 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.13 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.8302 estimate D2E/DX2 ! ! A27 A(4,5,10) 109.4879 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.8169 estimate D2E/DX2 ! ! A29 A(6,5,10) 109.4737 estimate D2E/DX2 ! ! A30 A(9,5,10) 107.0104 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.5674 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.9468 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.4776 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.0319 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.4844 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.269 estimate D2E/DX2 ! ! A37 A(5,10,11) 107.381 estimate D2E/DX2 ! ! A38 A(3,15,16) 111.169 estimate D2E/DX2 ! ! A39 A(3,15,17) 111.175 estimate D2E/DX2 ! ! A40 A(3,15,18) 111.2472 estimate D2E/DX2 ! ! A41 A(16,15,17) 107.4821 estimate D2E/DX2 ! ! A42 A(16,15,18) 107.7988 estimate D2E/DX2 ! ! A43 A(17,15,18) 107.7935 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.6451 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 64.4763 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -178.4354 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 64.3044 estimate D2E/DX2 ! ! D5 D(21,1,2,19) -174.5742 estimate D2E/DX2 ! ! D6 D(21,1,2,20) -57.4859 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -178.3534 estimate D2E/DX2 ! ! D8 D(22,1,2,19) -57.232 estimate D2E/DX2 ! ! D9 D(22,1,2,20) 59.8563 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 56.2734 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.9678 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.43 estimate D2E/DX2 ! ! D13 D(21,1,6,5) -64.682 estimate D2E/DX2 ! ! D14 D(21,1,6,7) 57.0124 estimate D2E/DX2 ! ! D15 D(21,1,6,8) 174.6146 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 178.0092 estimate D2E/DX2 ! ! D17 D(22,1,6,7) -60.2964 estimate D2E/DX2 ! ! D18 D(22,1,6,8) 57.3058 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.188 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -62.1375 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 179.4859 estimate D2E/DX2 ! ! D22 D(19,2,3,4) -64.8106 estimate D2E/DX2 ! ! D23 D(19,2,3,14) 176.8639 estimate D2E/DX2 ! ! D24 D(19,2,3,15) 58.4873 estimate D2E/DX2 ! ! D25 D(20,2,3,4) 177.7617 estimate D2E/DX2 ! ! D26 D(20,2,3,14) 59.4363 estimate D2E/DX2 ! ! D27 D(20,2,3,15) -58.9404 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -56.051 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 64.7726 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -177.6104 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 62.2804 estimate D2E/DX2 ! ! D32 D(14,3,4,12) -176.8959 estimate D2E/DX2 ! ! D33 D(14,3,4,13) -59.2789 estimate D2E/DX2 ! ! D34 D(15,3,4,5) -179.3625 estimate D2E/DX2 ! ! D35 D(15,3,4,12) -58.5388 estimate D2E/DX2 ! ! D36 D(15,3,4,13) 59.0782 estimate D2E/DX2 ! ! D37 D(2,3,15,16) 58.7474 estimate D2E/DX2 ! ! D38 D(2,3,15,17) 178.4489 estimate D2E/DX2 ! ! D39 D(2,3,15,18) -61.4032 estimate D2E/DX2 ! ! D40 D(4,3,15,16) -178.3463 estimate D2E/DX2 ! ! D41 D(4,3,15,17) -58.6448 estimate D2E/DX2 ! ! D42 D(4,3,15,18) 61.5031 estimate D2E/DX2 ! ! D43 D(14,3,15,16) -59.8121 estimate D2E/DX2 ! ! D44 D(14,3,15,17) 59.8894 estimate D2E/DX2 ! ! D45 D(14,3,15,18) -179.9628 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 56.6186 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -65.0987 estimate D2E/DX2 ! ! D48 D(3,4,5,10) 177.6753 estimate D2E/DX2 ! ! D49 D(12,4,5,6) -64.3183 estimate D2E/DX2 ! ! D50 D(12,4,5,9) 173.9644 estimate D2E/DX2 ! ! D51 D(12,4,5,10) 56.7384 estimate D2E/DX2 ! ! D52 D(13,4,5,6) 178.3411 estimate D2E/DX2 ! ! D53 D(13,4,5,9) 56.6238 estimate D2E/DX2 ! ! D54 D(13,4,5,10) -60.6021 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -56.3838 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -178.028 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 64.3155 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 65.3413 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -56.3029 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -173.9594 estimate D2E/DX2 ! ! D61 D(10,5,6,1) -177.4489 estimate D2E/DX2 ! ! D62 D(10,5,6,7) 60.9069 estimate D2E/DX2 ! ! D63 D(10,5,6,8) -56.7496 estimate D2E/DX2 ! ! D64 D(4,5,10,11) 58.9846 estimate D2E/DX2 ! ! D65 D(6,5,10,11) -178.9609 estimate D2E/DX2 ! ! D66 D(9,5,10,11) -60.0 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 1.535706 3 6 0 1.433342 0.000000 2.095418 4 6 0 2.221570 1.199328 1.540901 5 6 0 2.220904 1.199152 0.004715 6 6 0 0.788298 1.197568 -0.548228 7 1 0 0.809024 1.161370 -1.663873 8 1 0 0.275910 2.145037 -0.257017 9 1 0 2.774740 0.304837 -0.374781 10 8 0 2.905252 2.338570 -0.466122 11 1 0 3.782177 2.301699 -0.123636 12 1 0 1.764519 2.147581 1.909596 13 1 0 3.272357 1.170061 1.915747 14 1 0 1.940898 -0.938433 1.761044 15 6 0 1.423243 0.012882 3.632575 16 1 0 0.878595 -0.870330 4.038830 17 1 0 2.459191 -0.015204 4.042154 18 1 0 0.926611 0.929448 4.025363 19 1 0 -0.544190 0.901354 1.904586 20 1 0 -0.554174 -0.894129 1.909221 21 1 0 0.456172 -0.948041 -0.372517 22 1 0 -1.049463 0.030168 -0.380415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535706 0.000000 3 C 2.538749 1.538749 0.000000 4 C 2.957725 2.524636 1.538564 0.000000 5 C 2.523966 2.952002 2.535598 1.536186 0.000000 6 C 1.534971 2.529499 2.973065 2.533522 1.535614 7 H 2.184438 3.498657 3.983820 3.502471 2.186097 8 H 2.177928 2.809122 3.387445 2.812911 2.178579 9 H 2.816482 3.382613 2.827394 2.185395 1.118281 10 O 3.758545 4.232813 3.767879 2.406955 1.410068 11 H 4.429218 4.728224 3.967246 2.534048 1.915635 12 H 3.372268 2.804537 2.180897 1.115354 2.176321 13 H 3.968306 3.495968 2.187075 1.116028 2.181385 14 H 2.783706 2.167607 1.118068 2.167317 2.780713 15 C 3.901459 2.534294 1.537244 2.533788 3.899342 16 H 4.223926 2.791959 2.200470 3.510942 4.728491 17 H 4.731476 3.511429 2.200541 2.790666 4.222837 18 H 4.233914 2.814405 2.201213 2.814659 4.232439 19 H 2.176242 1.115641 2.181626 2.805439 3.368077 20 H 2.179840 1.116284 2.187317 3.496138 3.963588 21 H 1.116084 2.179035 2.818572 3.374759 2.804821 22 H 1.116691 2.184903 3.506420 3.969641 3.494302 6 7 8 9 10 6 C 0.000000 7 H 1.116424 0.000000 8 H 1.115816 1.797513 0.000000 9 H 2.184721 2.501889 3.105537 0.000000 10 O 2.406267 2.685997 2.644734 2.039962 0.000000 11 H 3.219115 3.537277 3.512299 2.250659 0.942155 12 H 2.810059 3.828219 2.628721 3.103971 2.642306 13 H 3.498926 4.345315 3.827555 2.498551 2.678335 14 H 3.350183 4.173772 4.043829 2.608211 4.077866 15 C 4.391554 5.454232 4.581636 4.239184 4.940090 16 H 5.032440 6.054210 5.282989 4.945336 5.890583 17 H 5.033320 6.055256 5.283581 4.439743 5.105269 18 H 4.583531 5.695175 4.498872 4.813210 5.106278 19 H 2.807056 3.825270 2.625232 4.070215 4.425437 20 H 3.495209 4.341703 3.823370 4.211396 5.297190 21 H 2.178261 2.498343 3.100479 2.635426 4.099825 22 H 2.183655 2.526035 2.498902 3.834059 4.579938 11 12 13 14 15 11 H 0.000000 12 H 2.868576 0.000000 13 H 2.387384 1.796986 0.000000 14 H 4.176217 3.094618 2.498492 0.000000 15 C 4.991230 2.764429 2.775929 2.162312 0.000000 16 H 5.984871 3.798195 3.794835 2.514246 1.114337 17 H 4.946932 3.115768 2.566651 2.514845 1.114330 18 H 5.220299 2.581164 3.164000 3.105624 1.114011 19 H 4.979168 2.623594 3.826011 3.095333 2.765162 20 H 5.757584 3.824701 4.347788 2.499861 2.775391 21 H 4.656723 4.062350 4.201596 2.599344 4.230764 22 H 5.345142 4.200724 5.024922 3.803459 4.713668 16 17 18 19 20 16 H 0.000000 17 H 1.797091 0.000000 18 H 1.800469 1.800402 0.000000 19 H 3.117400 3.798628 2.581035 0.000000 20 H 2.566832 3.795034 3.161679 1.795516 0.000000 21 H 4.432207 4.936760 4.804959 3.099385 2.496004 22 H 4.904899 5.645514 4.911665 2.497097 2.518347 21 22 21 H 0.000000 22 H 1.795520 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 -0.115400 1.855196 0.199692 2 6 0 1.183223 1.151162 -0.220197 3 6 0 1.249046 -0.281250 0.338025 4 6 0 0.014216 -1.083677 -0.107492 5 6 0 -1.284544 -0.378818 0.312343 6 6 0 -1.344136 1.050429 -0.246058 7 1 0 -2.277086 1.557262 0.099091 8 1 0 -1.380268 1.013327 -1.360672 9 1 0 -1.358866 -0.353416 1.427862 10 8 0 -2.392014 -1.113909 -0.158234 11 1 0 -2.335042 -1.977684 0.213656 12 1 0 0.027521 -1.201964 -1.216477 13 1 0 0.045691 -2.107510 0.335558 14 1 0 1.245969 -0.223485 1.454595 15 6 0 2.545948 -0.982067 -0.097888 16 1 0 3.443341 -0.419562 0.248551 17 1 0 2.610478 -2.010055 0.327329 18 1 0 2.605194 -1.068097 -1.206990 19 1 0 1.242646 1.120308 -1.333827 20 1 0 2.060572 1.740224 0.139462 21 1 0 -0.131783 1.975884 1.309111 22 1 0 -0.152367 2.880188 -0.241921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9403688 1.6201605 1.1281525 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 408.0600615862 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= 1.26D-05 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= 6642432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1397 337. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1482 641. Error on total polarization charges = 0.01572 SCF Done: E(RB3LYP) = -350.521861563 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0054 ********************************************************************** 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 -- -19.12415 -10.22028 -10.17399 -10.16851 -10.16820 Alpha occ. eigenvalues -- -10.16538 -10.16495 -10.16108 -1.03767 -0.83173 Alpha occ. eigenvalues -- -0.76186 -0.73110 -0.67366 -0.61342 -0.58185 Alpha occ. eigenvalues -- -0.55378 -0.51359 -0.47300 -0.45738 -0.44288 Alpha occ. eigenvalues -- -0.42919 -0.39262 -0.38717 -0.38320 -0.37215 Alpha occ. eigenvalues -- -0.36812 -0.33729 -0.33242 -0.32216 -0.31851 Alpha occ. eigenvalues -- -0.30053 -0.27410 Alpha virt. eigenvalues -- 0.00418 0.01364 0.01739 0.01884 0.03995 Alpha virt. eigenvalues -- 0.04289 0.05282 0.05412 0.05954 0.07299 Alpha virt. eigenvalues -- 0.08001 0.08560 0.08905 0.09175 0.09634 Alpha virt. eigenvalues -- 0.09910 0.11722 0.12660 0.12841 0.13744 Alpha virt. eigenvalues -- 0.14034 0.14780 0.15425 0.15825 0.16954 Alpha virt. eigenvalues -- 0.17238 0.18418 0.18657 0.18929 0.19485 Alpha virt. eigenvalues -- 0.20198 0.20913 0.21131 0.22093 0.22786 Alpha virt. eigenvalues -- 0.23418 0.23894 0.24689 0.24874 0.26018 Alpha virt. eigenvalues -- 0.26705 0.27709 0.28046 0.28497 0.28846 Alpha virt. eigenvalues -- 0.29096 0.29998 0.31111 0.31380 0.32078 Alpha virt. eigenvalues -- 0.34256 0.34763 0.36747 0.38157 0.40174 Alpha virt. eigenvalues -- 0.40423 0.42307 0.43549 0.45899 0.47831 Alpha virt. eigenvalues -- 0.49444 0.49644 0.51490 0.53041 0.53679 Alpha virt. eigenvalues -- 0.54882 0.56255 0.56706 0.58104 0.59069 Alpha virt. eigenvalues -- 0.60220 0.60680 0.61107 0.62303 0.63399 Alpha virt. eigenvalues -- 0.64173 0.64782 0.65543 0.67452 0.67798 Alpha virt. eigenvalues -- 0.68486 0.69858 0.71155 0.71769 0.72673 Alpha virt. eigenvalues -- 0.73487 0.73798 0.74305 0.74978 0.77629 Alpha virt. eigenvalues -- 0.84374 0.84811 0.85373 0.87741 0.88592 Alpha virt. eigenvalues -- 0.89994 0.91427 0.94496 0.95202 0.96612 Alpha virt. eigenvalues -- 0.98692 1.00529 1.01417 1.04343 1.07607 Alpha virt. eigenvalues -- 1.08728 1.09788 1.12352 1.13723 1.15017 Alpha virt. eigenvalues -- 1.17991 1.20628 1.22114 1.22999 1.26356 Alpha virt. eigenvalues -- 1.27105 1.27541 1.28915 1.29641 1.30965 Alpha virt. eigenvalues -- 1.31635 1.32491 1.34499 1.35487 1.37188 Alpha virt. eigenvalues -- 1.38710 1.39578 1.41446 1.41924 1.44301 Alpha virt. eigenvalues -- 1.47190 1.48285 1.53009 1.53244 1.55841 Alpha virt. eigenvalues -- 1.57896 1.62212 1.72574 1.72609 1.74298 Alpha virt. eigenvalues -- 1.75678 1.76121 1.80162 1.81648 1.84438 Alpha virt. eigenvalues -- 1.86341 1.91008 1.94793 1.95601 1.98166 Alpha virt. eigenvalues -- 1.99710 2.03259 2.05166 2.07697 2.11713 Alpha virt. eigenvalues -- 2.13494 2.14617 2.18483 2.19937 2.20527 Alpha virt. eigenvalues -- 2.22628 2.24608 2.25623 2.27832 2.28988 Alpha virt. eigenvalues -- 2.32138 2.32387 2.33635 2.33983 2.34973 Alpha virt. eigenvalues -- 2.37886 2.38369 2.40515 2.41628 2.42769 Alpha virt. eigenvalues -- 2.45348 2.49711 2.49932 2.59559 2.61496 Alpha virt. eigenvalues -- 2.64808 2.67191 2.69286 2.71306 2.74862 Alpha virt. eigenvalues -- 2.75329 2.77924 2.78256 2.83657 2.85029 Alpha virt. eigenvalues -- 2.86633 2.87071 2.87367 2.90734 2.96734 Alpha virt. eigenvalues -- 2.97374 2.99238 3.04314 3.07742 3.14474 Alpha virt. eigenvalues -- 3.23647 3.28433 3.30332 3.30972 3.31301 Alpha virt. eigenvalues -- 3.34395 3.36474 3.36782 3.39705 3.44018 Alpha virt. eigenvalues -- 3.45457 3.48704 3.50312 3.52219 3.53051 Alpha virt. eigenvalues -- 3.54152 3.57239 3.58900 3.60433 3.62477 Alpha virt. eigenvalues -- 3.63586 3.64092 3.65955 3.67995 3.70844 Alpha virt. eigenvalues -- 3.71787 3.72464 3.73147 3.75782 3.77299 Alpha virt. eigenvalues -- 3.79592 3.81594 3.85492 3.91109 3.94268 Alpha virt. eigenvalues -- 3.97061 4.00996 4.09195 4.16365 4.19734 Alpha virt. eigenvalues -- 4.21851 4.22089 4.23653 4.24269 4.26359 Alpha virt. eigenvalues -- 4.33600 4.36673 4.40284 4.48767 4.50247 Alpha virt. eigenvalues -- 4.54669 4.56433 5.11991 5.48034 5.87749 Alpha virt. eigenvalues -- 6.90090 7.01779 7.06935 7.17733 7.34492 Alpha virt. eigenvalues -- 23.81499 23.90261 23.93646 23.95006 23.99700 Alpha virt. eigenvalues -- 24.01203 24.09277 50.00196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.371199 0.077384 0.067822 0.070449 0.008662 0.091638 2 C 0.077384 5.340892 0.139248 -0.016487 0.072026 -0.041922 3 C 0.067822 0.139248 5.160348 0.100444 -0.073798 -0.030302 4 C 0.070449 -0.016487 0.100444 5.418615 0.154619 -0.072178 5 C 0.008662 0.072026 -0.073798 0.154619 5.405298 -0.058612 6 C 0.091638 -0.041922 -0.030302 -0.072178 -0.058612 5.634164 7 H -0.014282 0.012404 -0.005340 0.020575 -0.029844 0.371200 8 H -0.079637 0.006247 -0.001273 -0.010560 -0.051523 0.478454 9 H -0.006224 0.007852 0.012788 -0.046106 0.448926 -0.073986 10 O 0.006653 0.008715 -0.007934 -0.086137 0.359663 -0.180733 11 H -0.002246 -0.004075 0.011019 -0.011098 -0.038376 0.038543 12 H 0.007924 -0.017125 -0.060685 0.482952 -0.065386 -0.000916 13 H -0.004905 0.011042 -0.012056 0.391325 -0.015609 0.006723 14 H -0.032157 -0.044891 0.425256 -0.040026 -0.028052 0.023268 15 C -0.062074 -0.048006 0.151259 -0.052249 -0.082573 0.012939 16 H 0.001997 -0.019667 -0.039432 0.023028 0.001003 0.000026 17 H -0.001428 0.027329 -0.048350 -0.019338 0.001102 0.001041 18 H -0.006011 -0.022467 -0.028211 -0.017805 -0.006397 0.001987 19 H -0.078872 0.478784 -0.061848 -0.010416 0.006803 0.003871 20 H -0.007003 0.394353 -0.047027 0.015299 -0.003004 0.014140 21 H 0.447817 -0.064712 -0.010723 0.010963 -0.001596 -0.048287 22 H 0.419242 -0.037254 0.006899 -0.006637 0.005532 -0.033491 7 8 9 10 11 12 1 C -0.014282 -0.079637 -0.006224 0.006653 -0.002246 0.007924 2 C 0.012404 0.006247 0.007852 0.008715 -0.004075 -0.017125 3 C -0.005340 -0.001273 0.012788 -0.007934 0.011019 -0.060685 4 C 0.020575 -0.010560 -0.046106 -0.086137 -0.011098 0.482952 5 C -0.029844 -0.051523 0.448926 0.359663 -0.038376 -0.065386 6 C 0.371200 0.478454 -0.073986 -0.180733 0.038543 -0.000916 7 H 0.595682 -0.038682 -0.007741 0.002686 -0.000541 -0.000123 8 H -0.038682 0.571788 0.006513 0.000728 -0.000583 -0.000136 9 H -0.007741 0.006513 0.625086 -0.059473 -0.007794 0.006032 10 O 0.002686 0.000728 -0.059473 8.167109 0.274750 0.001059 11 H -0.000541 -0.000583 -0.007794 0.274750 0.446615 -0.000817 12 H -0.000123 -0.000136 0.006032 0.001059 -0.000817 0.561956 13 H -0.000350 -0.000061 -0.008702 -0.009207 0.008632 -0.041165 14 H -0.000058 -0.000439 -0.000847 0.000297 0.000041 0.007160 15 C -0.000327 0.004345 0.006912 0.000126 0.000426 -0.001241 16 H -0.000004 0.000008 0.000013 0.000045 -0.000000 -0.000303 17 H -0.000004 0.000006 0.000007 0.000015 -0.000005 -0.000216 18 H -0.000003 -0.000047 -0.000028 -0.000062 0.000003 0.003665 19 H -0.000013 0.000144 -0.000462 -0.000444 0.000021 0.000848 20 H -0.000380 0.000052 -0.000005 0.000194 -0.000012 0.000002 21 H -0.006763 0.006960 -0.000848 -0.000202 -0.000005 -0.000346 22 H -0.005398 -0.006332 -0.000073 -0.000415 0.000030 -0.000063 13 14 15 16 17 18 1 C -0.004905 -0.032157 -0.062074 0.001997 -0.001428 -0.006011 2 C 0.011042 -0.044891 -0.048006 -0.019667 0.027329 -0.022467 3 C -0.012056 0.425256 0.151259 -0.039432 -0.048350 -0.028211 4 C 0.391325 -0.040026 -0.052249 0.023028 -0.019338 -0.017805 5 C -0.015609 -0.028052 -0.082573 0.001003 0.001102 -0.006397 6 C 0.006723 0.023268 0.012939 0.000026 0.001041 0.001987 7 H -0.000350 -0.000058 -0.000327 -0.000004 -0.000004 -0.000003 8 H -0.000061 -0.000439 0.004345 0.000008 0.000006 -0.000047 9 H -0.008702 -0.000847 0.006912 0.000013 0.000007 -0.000028 10 O -0.009207 0.000297 0.000126 0.000045 0.000015 -0.000062 11 H 0.008632 0.000041 0.000426 -0.000000 -0.000005 0.000003 12 H -0.041165 0.007160 -0.001241 -0.000303 -0.000216 0.003665 13 H 0.592435 -0.007774 -0.019712 -0.000139 0.004298 -0.000243 14 H -0.007774 0.625598 -0.001701 -0.006959 -0.006982 0.007628 15 C -0.019712 -0.001701 5.465832 0.402849 0.408669 0.444459 16 H -0.000139 -0.006959 0.402849 0.569780 -0.026719 -0.032493 17 H 0.004298 -0.006982 0.408669 -0.026719 0.570056 -0.032305 18 H -0.000243 0.007628 0.444459 -0.032493 -0.032305 0.555541 19 H -0.000118 0.007517 -0.000625 -0.000304 -0.000301 0.003984 20 H -0.000318 -0.007086 -0.017852 0.004329 -0.000086 -0.000032 21 H -0.000050 0.000755 0.002597 0.000017 -0.000002 0.000006 22 H 0.000123 -0.000019 -0.001966 -0.000011 0.000017 0.000026 19 20 21 22 1 C -0.078872 -0.007003 0.447817 0.419242 2 C 0.478784 0.394353 -0.064712 -0.037254 3 C -0.061848 -0.047027 -0.010723 0.006899 4 C -0.010416 0.015299 0.010963 -0.006637 5 C 0.006803 -0.003004 -0.001596 0.005532 6 C 0.003871 0.014140 -0.048287 -0.033491 7 H -0.000013 -0.000380 -0.006763 -0.005398 8 H 0.000144 0.000052 0.006960 -0.006332 9 H -0.000462 -0.000005 -0.000848 -0.000073 10 O -0.000444 0.000194 -0.000202 -0.000415 11 H 0.000021 -0.000012 -0.000005 0.000030 12 H 0.000848 0.000002 -0.000346 -0.000063 13 H -0.000118 -0.000318 -0.000050 0.000123 14 H 0.007517 -0.007086 0.000755 -0.000019 15 C -0.000625 -0.017852 0.002597 -0.001966 16 H -0.000304 0.004329 0.000017 -0.000011 17 H -0.000301 -0.000086 -0.000002 0.000017 18 H 0.003984 -0.000032 0.000006 0.000026 19 H 0.581891 -0.038954 0.007147 -0.005997 20 H -0.038954 0.601571 -0.006727 -0.005181 21 H 0.007147 -0.006727 0.586383 -0.037027 22 H -0.005997 -0.005181 -0.037027 0.596935 Mulliken charges: 1 1 C -0.275947 2 C -0.259671 3 C 0.351896 4 C -0.299230 5 C -0.008862 6 C -0.137566 7 H 0.107306 8 H 0.114027 9 H 0.098163 10 O -0.477434 11 H 0.285471 12 H 0.116922 13 H 0.105829 14 H 0.079473 15 C -0.612086 16 H 0.122937 17 H 0.123198 18 H 0.128806 19 H 0.107342 20 H 0.103726 21 H 0.114643 22 H 0.111060 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050245 2 C -0.048603 3 C 0.431368 4 C -0.076479 5 C 0.089300 6 C 0.083767 10 O -0.191963 15 C -0.237146 Electronic spatial extent (au): = 1120.9817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6803 Y= -0.4246 Z= 1.3397 Tot= 2.1905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1644 YY= -48.7421 ZZ= -52.0136 XY= 0.8143 XZ= -2.5913 YZ= -2.1302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5243 YY= 4.8979 ZZ= 1.6264 XY= 0.8143 XZ= -2.5913 YZ= -2.1302 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4989 YYY= -15.6339 ZZZ= 0.4391 XYY= -12.2489 XXY= 0.8318 XXZ= 8.4656 XZZ= -2.5239 YZZ= -1.1591 YYZ= 3.8062 XYZ= 4.2591 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.7482 YYYY= -491.3224 ZZZZ= -128.3726 XXXY= 15.7968 XXXZ= -10.3362 YYYX= 37.8493 YYYZ= -11.8660 ZZZX= -2.7354 ZZZY= -0.7556 XXYY= -217.1368 XXZZ= -172.4379 YYZZ= -109.5275 XXYZ= -8.0203 YYXZ= -4.9335 ZZXY= 2.9646 N-N= 4.080600615862D+02 E-N=-1.631047323476D+03 KE= 3.486242499406D+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 -0.008331393 -0.005125361 -0.004969238 2 6 -0.007267619 -0.005448343 0.001883613 3 6 0.001414618 -0.004453457 0.007142442 4 6 0.002414063 -0.002398990 0.003149100 5 6 -0.001992202 -0.011189751 0.005228410 6 6 -0.000082636 0.004113245 -0.009986066 7 1 0.000888385 0.001781560 0.013285351 8 1 0.007145974 -0.009359092 -0.002956896 9 1 -0.009990113 0.004942699 0.005912222 10 8 -0.016105244 0.015424906 -0.018163855 11 1 0.022976775 0.001449624 0.007502221 12 1 0.004882358 -0.009213358 -0.005118000 13 1 -0.011162754 0.000785486 -0.004123574 14 1 -0.005831826 0.010026996 0.003095746 15 6 0.001985231 -0.003072167 0.009808836 16 1 0.005857260 0.010212627 -0.004356764 17 1 -0.011678464 0.000699109 -0.004253271 18 1 0.005296056 -0.009771992 -0.004624618 19 1 0.005638648 -0.009263968 -0.002858015 20 1 0.006285860 0.010906831 -0.003071174 21 1 -0.005709019 0.009946830 0.003839866 22 1 0.013366042 -0.000993433 0.003633665 ------------------------------------------------------------------- Cartesian Forces: Max 0.022976775 RMS 0.007877562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024059231 RMS 0.005017034 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 --- 0.00273 0.00478 0.00484 0.00592 0.01559 Eigenvalues --- 0.01869 0.01915 0.03601 0.03777 0.04047 Eigenvalues --- 0.04344 0.04536 0.04722 0.04789 0.04809 Eigenvalues --- 0.05412 0.05437 0.05484 0.05556 0.05999 Eigenvalues --- 0.06255 0.07443 0.07943 0.08008 0.08014 Eigenvalues --- 0.08058 0.08747 0.08942 0.11987 0.13915 Eigenvalues --- 0.14384 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16417 0.17570 0.20447 0.27072 0.27299 Eigenvalues --- 0.27560 0.28764 0.28781 0.28823 0.28881 Eigenvalues --- 0.31739 0.31761 0.31902 0.31929 0.31944 Eigenvalues --- 0.31964 0.31970 0.31992 0.32010 0.32040 Eigenvalues --- 0.32145 0.32146 0.32179 0.43992 0.59496 RFO step: Lambda=-1.04727715D-02 EMin= 2.73279947D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02665850 RMS(Int)= 0.00043867 Iteration 2 RMS(Cart)= 0.00052015 RMS(Int)= 0.00016963 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00016963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90206 -0.00148 0.00000 -0.00502 -0.00502 2.89705 R2 2.90067 -0.00040 0.00000 -0.00260 -0.00263 2.89804 R3 2.10909 -0.01206 0.00000 -0.03655 -0.03655 2.07255 R4 2.11024 -0.01383 0.00000 -0.04196 -0.04196 2.06828 R5 2.90781 -0.00253 0.00000 -0.00916 -0.00913 2.89869 R6 2.10826 -0.01118 0.00000 -0.03382 -0.03382 2.07443 R7 2.10947 -0.01288 0.00000 -0.03905 -0.03905 2.07042 R8 2.90746 -0.00108 0.00000 -0.00235 -0.00231 2.90515 R9 2.11284 -0.01199 0.00000 -0.03654 -0.03654 2.07630 R10 2.90497 -0.00345 0.00000 -0.01159 -0.01159 2.89338 R11 2.90297 -0.00186 0.00000 -0.00612 -0.00612 2.89685 R12 2.10771 -0.01153 0.00000 -0.03483 -0.03483 2.07288 R13 2.10899 -0.01192 0.00000 -0.03609 -0.03609 2.07290 R14 2.90189 -0.00816 0.00000 -0.02660 -0.02663 2.87526 R15 2.11325 -0.01091 0.00000 -0.03327 -0.03327 2.07997 R16 2.66464 0.02053 0.00000 0.04559 0.04559 2.71023 R17 2.10974 -0.01332 0.00000 -0.04039 -0.04039 2.06935 R18 2.10859 -0.01200 0.00000 -0.03632 -0.03632 2.07227 R19 1.78041 0.02406 0.00000 0.03974 0.03974 1.82015 R20 2.10579 -0.01254 0.00000 -0.03779 -0.03779 2.06801 R21 2.10578 -0.01244 0.00000 -0.03748 -0.03748 2.06830 R22 2.10517 -0.01203 0.00000 -0.03622 -0.03622 2.06896 A1 1.93602 0.00098 0.00000 0.01243 0.01233 1.94835 A2 1.91110 -0.00077 0.00000 -0.00614 -0.00611 1.90498 A3 1.91842 0.00072 0.00000 0.00756 0.00756 1.92597 A4 1.91092 0.00000 0.00000 -0.00324 -0.00322 1.90770 A5 1.91760 -0.00062 0.00000 -0.00167 -0.00175 1.91585 A6 1.86854 -0.00037 0.00000 -0.00982 -0.00982 1.85871 A7 1.94308 0.00092 0.00000 0.00999 0.00987 1.95295 A8 1.90778 -0.00041 0.00000 -0.00188 -0.00178 1.90600 A9 1.91198 0.00109 0.00000 0.01167 0.01163 1.92361 A10 1.91145 -0.00081 0.00000 -0.01215 -0.01215 1.89929 A11 1.91849 -0.00060 0.00000 -0.00108 -0.00119 1.91729 A12 1.86957 -0.00023 0.00000 -0.00726 -0.00731 1.86226 A13 1.92423 -0.00293 0.00000 -0.00621 -0.00652 1.91772 A14 1.89028 -0.00003 0.00000 -0.01228 -0.01234 1.87794 A15 1.93650 0.00199 0.00000 0.01651 0.01651 1.95301 A16 1.89011 -0.00007 0.00000 -0.00860 -0.00866 1.88145 A17 1.93609 0.00203 0.00000 0.01368 0.01363 1.94972 A18 1.88500 -0.00104 0.00000 -0.00433 -0.00423 1.88078 A19 1.93917 0.00397 0.00000 0.02889 0.02889 1.96807 A20 1.91097 -0.00066 0.00000 -0.00069 -0.00054 1.91043 A21 1.91864 -0.00066 0.00000 -0.00111 -0.00117 1.91747 A22 1.90761 -0.00218 0.00000 -0.01974 -0.01982 1.88779 A23 1.91376 -0.00122 0.00000 -0.00480 -0.00498 1.90878 A24 1.87244 0.00061 0.00000 -0.00388 -0.00400 1.86844 A25 1.93958 -0.00036 0.00000 -0.00174 -0.00196 1.93762 A26 1.91690 -0.00246 0.00000 -0.02399 -0.02493 1.89197 A27 1.91092 0.00632 0.00000 0.04612 0.04614 1.95706 A28 1.91667 -0.00067 0.00000 -0.03050 -0.03081 1.88586 A29 1.91068 -0.00492 0.00000 -0.02548 -0.02542 1.88525 A30 1.86768 0.00219 0.00000 0.03720 0.03697 1.90465 A31 1.92977 0.00081 0.00000 0.01031 0.01015 1.93992 A32 1.91893 0.00081 0.00000 0.01194 0.01199 1.93092 A33 1.91074 0.00082 0.00000 0.00711 0.00723 1.91797 A34 1.92042 -0.00069 0.00000 -0.00782 -0.00790 1.91252 A35 1.91086 -0.00178 0.00000 -0.01869 -0.01872 1.89214 A36 1.87220 0.00000 0.00000 -0.00337 -0.00360 1.86860 A37 1.87415 0.00491 0.00000 0.02879 0.02879 1.90295 A38 1.94026 0.00043 0.00000 0.00326 0.00325 1.94351 A39 1.94037 0.00063 0.00000 0.00464 0.00463 1.94499 A40 1.94163 -0.00088 0.00000 -0.00689 -0.00688 1.93475 A41 1.87592 -0.00013 0.00000 0.00246 0.00244 1.87835 A42 1.88144 0.00001 0.00000 -0.00172 -0.00172 1.87973 A43 1.88135 -0.00006 0.00000 -0.00177 -0.00177 1.87958 D1 -0.98864 0.00055 0.00000 0.02024 0.02035 -0.96829 D2 1.12532 -0.00015 0.00000 0.01021 0.01028 1.13560 D3 -3.11429 -0.00004 0.00000 0.00707 0.00710 -3.10718 D4 1.12232 0.00068 0.00000 0.02014 0.02018 1.14250 D5 -3.04689 -0.00002 0.00000 0.01011 0.01011 -3.03679 D6 -1.00332 0.00009 0.00000 0.00697 0.00693 -0.99639 D7 -3.11285 0.00020 0.00000 0.00902 0.00904 -3.10382 D8 -0.99889 -0.00050 0.00000 -0.00101 -0.00104 -0.99992 D9 1.04469 -0.00039 0.00000 -0.00415 -0.00421 1.04048 D10 0.98216 -0.00116 0.00000 -0.01752 -0.01759 0.96457 D11 3.10612 -0.00095 0.00000 -0.01260 -0.01262 3.09350 D12 -1.12451 0.00001 0.00000 -0.00544 -0.00545 -1.12997 D13 -1.12891 -0.00083 0.00000 -0.01570 -0.01573 -1.14464 D14 0.99505 -0.00063 0.00000 -0.01078 -0.01076 0.98429 D15 3.04760 0.00034 0.00000 -0.00362 -0.00359 3.04401 D16 3.10685 -0.00002 0.00000 -0.00090 -0.00096 3.10589 D17 -1.05237 0.00019 0.00000 0.00402 0.00402 -1.04836 D18 1.00018 0.00115 0.00000 0.01118 0.01118 1.01136 D19 0.98066 -0.00234 0.00000 -0.03340 -0.03333 0.94733 D20 -1.08450 -0.00056 0.00000 -0.01207 -0.01210 -1.09660 D21 3.13262 -0.00043 0.00000 -0.00887 -0.00886 3.12376 D22 -1.13116 -0.00188 0.00000 -0.02940 -0.02930 -1.16046 D23 3.08686 -0.00010 0.00000 -0.00807 -0.00807 3.07879 D24 1.02080 0.00003 0.00000 -0.00487 -0.00483 1.01597 D25 3.10253 -0.00077 0.00000 -0.01274 -0.01271 3.08982 D26 1.03736 0.00102 0.00000 0.00858 0.00852 1.04588 D27 -1.02870 0.00114 0.00000 0.01179 0.01177 -1.01694 D28 -0.97827 0.00154 0.00000 0.02510 0.02510 -0.95317 D29 1.13050 0.00092 0.00000 0.01854 0.01856 1.14905 D30 -3.09989 0.00089 0.00000 0.01276 0.01269 -3.08719 D31 1.08700 -0.00022 0.00000 0.00152 0.00157 1.08857 D32 -3.08742 -0.00083 0.00000 -0.00504 -0.00497 -3.09239 D33 -1.03461 -0.00087 0.00000 -0.01082 -0.01084 -1.04545 D34 -3.13047 -0.00035 0.00000 -0.00107 -0.00103 -3.13150 D35 -1.02170 -0.00097 0.00000 -0.00763 -0.00758 -1.02927 D36 1.03111 -0.00101 0.00000 -0.01341 -0.01344 1.01767 D37 1.02534 0.00019 0.00000 -0.01133 -0.01141 1.01392 D38 3.11452 0.00073 0.00000 -0.00296 -0.00302 3.11150 D39 -1.07169 0.00049 0.00000 -0.00672 -0.00679 -1.07848 D40 -3.11273 -0.00074 0.00000 0.00194 0.00200 -3.11073 D41 -1.02354 -0.00019 0.00000 0.01031 0.01039 -1.01315 D42 1.07343 -0.00044 0.00000 0.00655 0.00662 1.08006 D43 -1.04392 -0.00029 0.00000 -0.00328 -0.00329 -1.04721 D44 1.04527 0.00025 0.00000 0.00510 0.00510 1.05037 D45 -3.14094 0.00001 0.00000 0.00134 0.00133 -3.13961 D46 0.98818 -0.00067 0.00000 -0.02065 -0.02069 0.96749 D47 -1.13619 0.00207 0.00000 0.03519 0.03487 -1.10131 D48 3.10102 -0.00286 0.00000 -0.02303 -0.02294 3.07808 D49 -1.12257 -0.00095 0.00000 -0.02525 -0.02510 -1.14766 D50 3.03625 0.00180 0.00000 0.03060 0.03047 3.06672 D51 0.99027 -0.00314 0.00000 -0.02762 -0.02735 0.96292 D52 3.11264 0.00030 0.00000 -0.00627 -0.00625 3.10639 D53 0.98827 0.00304 0.00000 0.04958 0.04931 1.03759 D54 -1.05771 -0.00190 0.00000 -0.00864 -0.00850 -1.06621 D55 -0.98408 0.00289 0.00000 0.02841 0.02830 -0.95578 D56 -3.10718 0.00180 0.00000 0.01182 0.01180 -3.09538 D57 1.12252 0.00327 0.00000 0.03169 0.03150 1.15402 D58 1.14042 -0.00090 0.00000 -0.02363 -0.02371 1.11671 D59 -0.98267 -0.00199 0.00000 -0.04022 -0.04022 -1.02289 D60 -3.03616 -0.00052 0.00000 -0.02035 -0.02051 -3.05668 D61 -3.09707 -0.00152 0.00000 -0.01127 -0.01110 -3.10817 D62 1.06303 -0.00261 0.00000 -0.02786 -0.02761 1.03542 D63 -0.99047 -0.00115 0.00000 -0.00798 -0.00790 -0.99837 D64 1.02948 0.00041 0.00000 0.00123 0.00209 1.03157 D65 -3.12346 0.00086 0.00000 0.01226 0.01239 -3.11107 D66 -1.04720 -0.00136 0.00000 -0.01668 -0.01767 -1.06486 Item Value Threshold Converged? Maximum Force 0.024059 0.000450 NO RMS Force 0.005017 0.000300 NO Maximum Displacement 0.129151 0.001800 NO RMS Displacement 0.026822 0.001200 NO Predicted change in Energy=-5.505795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004446 0.006669 0.004873 2 6 0 0.000349 -0.010421 1.537823 3 6 0 1.422030 -0.004927 2.113755 4 6 0 2.213525 1.181938 1.540778 5 6 0 2.221340 1.205005 0.008025 6 6 0 0.803975 1.194147 -0.545134 7 1 0 0.837280 1.163313 -1.639246 8 1 0 0.315429 2.134936 -0.264480 9 1 0 2.734329 0.299581 -0.350491 10 8 0 2.891438 2.361701 -0.511522 11 1 0 3.800049 2.368269 -0.191979 12 1 0 1.771017 2.121202 1.894624 13 1 0 3.246286 1.153933 1.909393 14 1 0 1.917234 -0.928966 1.784913 15 6 0 1.417896 0.003333 3.644839 16 1 0 0.879586 -0.860630 4.046554 17 1 0 2.435160 -0.023437 4.047805 18 1 0 0.931733 0.906227 4.028392 19 1 0 -0.534897 0.873870 1.907391 20 1 0 -0.546550 -0.885810 1.905207 21 1 0 0.443581 -0.928127 -0.364133 22 1 0 -1.020262 0.041110 -0.378122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533051 0.000000 3 C 2.541075 1.533918 0.000000 4 C 2.936033 2.513936 1.537341 0.000000 5 C 2.520047 2.958098 2.556742 1.532946 0.000000 6 C 1.533577 2.536831 2.981520 2.517540 1.521521 7 H 2.175906 3.488821 3.973882 3.465104 2.151944 8 H 2.167667 2.819597 3.385201 2.787459 2.138114 9 H 2.768455 3.337136 2.808445 2.150974 1.100675 10 O 3.761325 4.264408 3.827816 2.462386 1.434192 11 H 4.474651 4.805008 4.074733 2.631898 1.971169 12 H 3.341135 2.793992 2.165696 1.096921 2.145102 13 H 3.931022 3.468413 2.170859 1.096931 2.160630 14 H 2.775376 2.139913 1.098731 2.145531 2.793500 15 C 3.904767 2.539517 1.531112 2.539529 3.913560 16 H 4.225312 2.790994 2.182243 3.497198 4.730419 17 H 4.717476 3.496925 2.183420 2.790562 4.227838 18 H 4.225845 2.812588 2.176333 2.811979 4.232694 19 H 2.159283 1.097742 2.155095 2.789826 3.363641 20 H 2.170572 1.095617 2.166738 3.467911 3.953735 21 H 1.096744 2.157794 2.819502 3.348695 2.801638 22 H 1.094485 2.171439 3.489464 3.929509 3.465796 6 7 8 9 10 6 C 0.000000 7 H 1.095053 0.000000 8 H 1.096598 1.762487 0.000000 9 H 2.136446 2.450657 3.037599 0.000000 10 O 2.392031 2.632007 2.597745 2.074356 0.000000 11 H 3.237242 3.510626 3.493176 2.332457 0.963184 12 H 2.783347 3.778578 2.603970 3.047428 2.665093 13 H 3.462831 4.289083 3.778626 2.469633 2.728635 14 H 3.343064 4.155574 4.019115 2.595558 4.129307 15 C 4.398956 5.440976 4.587150 4.217039 5.000856 16 H 5.031046 6.035433 5.279840 4.911228 5.933551 17 H 5.023780 6.025292 5.267603 4.420277 5.165708 18 H 4.584360 5.674251 4.507583 4.774095 5.154577 19 H 2.812478 3.813827 2.651483 4.014433 4.450231 20 H 3.486303 4.321694 3.817782 4.154214 5.310995 21 H 2.160253 2.480934 3.067361 2.599034 4.103254 22 H 2.164539 2.510027 2.486179 3.763579 4.550202 11 12 13 14 15 11 H 0.000000 12 H 2.920945 0.000000 13 H 2.489383 1.764156 0.000000 14 H 4.280754 3.055640 2.473932 0.000000 15 C 5.097916 2.770075 2.771040 2.139590 0.000000 16 H 6.076187 3.783752 3.771895 2.489257 1.094342 17 H 5.055586 3.110748 2.572340 2.491768 1.094498 18 H 5.308138 2.594904 3.147804 3.061428 1.094844 19 H 5.043048 2.621687 3.791541 3.046007 2.754988 20 H 5.820665 3.796492 4.306527 2.467096 2.770550 21 H 4.707625 4.020258 4.166418 2.605773 4.229511 22 H 5.355904 4.157330 4.967346 3.774738 4.704280 16 17 18 19 20 16 H 0.000000 17 H 1.766551 0.000000 18 H 1.767720 1.767752 0.000000 19 H 3.096009 3.769320 2.578894 0.000000 20 H 2.572911 3.771606 3.147163 1.759720 0.000000 21 H 4.432699 4.924434 4.785125 3.060136 2.476298 22 H 4.899012 5.615420 4.896537 2.480450 2.509417 21 22 21 H 0.000000 22 H 1.755691 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 -0.109835 1.845639 0.190600 2 6 0 1.192514 1.147804 -0.218250 3 6 0 1.271024 -0.283004 0.329043 4 6 0 0.022176 -1.073610 -0.093729 5 6 0 -1.283784 -0.380959 0.312012 6 6 0 -1.341870 1.037654 -0.234970 7 1 0 -2.260470 1.525627 0.107370 8 1 0 -1.393941 0.985145 -1.329072 9 1 0 -1.320459 -0.324671 1.410634 10 8 0 -2.439249 -1.086525 -0.161257 11 1 0 -2.431419 -1.979629 0.199337 12 1 0 0.019441 -1.197027 -1.183682 13 1 0 0.051779 -2.079070 0.343800 14 1 0 1.272921 -0.219464 1.425934 15 6 0 2.560276 -0.988647 -0.100145 16 1 0 3.445605 -0.437013 0.230728 17 1 0 2.622714 -1.997695 0.319200 18 1 0 2.611585 -1.077565 -1.190166 19 1 0 1.254467 1.111881 -1.313654 20 1 0 2.056521 1.726222 0.127148 21 1 0 -0.120963 1.977274 1.279359 22 1 0 -0.156793 2.848934 -0.244248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9943063 1.5938219 1.1195751 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 408.5785362533 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-13362/562426/Gau-4548.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000747 -0.000986 0.002045 Ang= 0.27 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= 6660300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1486 165. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1335 563. Error on total polarization charges = 0.01543 SCF Done: E(RB3LYP) = -350.527076306 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000407718 -0.000274659 0.000007373 2 6 -0.001038011 -0.000260981 -0.000476177 3 6 0.000365948 -0.000789273 -0.000126664 4 6 0.002239543 0.001763314 -0.000589976 5 6 -0.000958009 -0.005913431 0.003055943 6 6 -0.000565518 0.001388719 -0.001692047 7 1 -0.000025560 0.000002881 0.000827710 8 1 -0.000212290 -0.000205014 -0.000065103 9 1 0.000655172 0.001438436 -0.000076105 10 8 -0.001821658 0.001728993 -0.001371558 11 1 0.001352422 -0.000856637 0.001138561 12 1 0.000031779 0.000077570 0.000367722 13 1 -0.000517191 0.000255897 -0.000045688 14 1 -0.000050826 0.000237867 -0.000062723 15 6 0.000628058 0.000416488 0.000537707 16 1 0.000118983 0.000449174 -0.000767803 17 1 -0.000499512 0.000160482 -0.000560923 18 1 0.000082524 -0.000162906 -0.000080498 19 1 -0.000161274 -0.000291147 0.000216684 20 1 0.000345346 0.000536644 -0.000390377 21 1 -0.000308500 0.000201825 -0.000130675 22 1 0.000746292 0.000095757 0.000284618 ------------------------------------------------------------------- Cartesian Forces: Max 0.005913431 RMS 0.001106975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001946617 RMS 0.000489782 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.21D-03 DEPred=-5.51D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8686D-01 Trust test= 9.47D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00467 0.00475 0.00577 0.01559 Eigenvalues --- 0.01835 0.01903 0.03492 0.03666 0.03950 Eigenvalues --- 0.04258 0.04497 0.04776 0.04817 0.04884 Eigenvalues --- 0.05392 0.05451 0.05501 0.05624 0.06073 Eigenvalues --- 0.06260 0.07403 0.08072 0.08144 0.08170 Eigenvalues --- 0.08301 0.08884 0.09077 0.12084 0.14002 Eigenvalues --- 0.14486 0.15990 0.16000 0.16000 0.16124 Eigenvalues --- 0.16697 0.17986 0.20663 0.27063 0.27384 Eigenvalues --- 0.27505 0.28474 0.28804 0.28836 0.28915 Eigenvalues --- 0.31028 0.31777 0.31791 0.31912 0.31938 Eigenvalues --- 0.31966 0.31968 0.31999 0.32018 0.32096 Eigenvalues --- 0.32140 0.32145 0.32285 0.43768 0.58711 RFO step: Lambda=-2.27193022D-04 EMin= 2.73279874D-03 Quartic linear search produced a step of -0.00799. Iteration 1 RMS(Cart)= 0.00874153 RMS(Int)= 0.00004188 Iteration 2 RMS(Cart)= 0.00005031 RMS(Int)= 0.00001669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89705 -0.00042 0.00004 -0.00017 -0.00014 2.89690 R2 2.89804 -0.00043 0.00002 -0.00120 -0.00117 2.89687 R3 2.07255 -0.00025 0.00029 -0.00191 -0.00162 2.07092 R4 2.06828 -0.00080 0.00034 -0.00377 -0.00344 2.06484 R5 2.89869 0.00114 0.00007 0.00425 0.00431 2.90299 R6 2.07443 -0.00008 0.00027 -0.00130 -0.00103 2.07340 R7 2.07042 -0.00073 0.00031 -0.00348 -0.00317 2.06724 R8 2.90515 -0.00029 0.00002 -0.00147 -0.00145 2.90370 R9 2.07630 -0.00020 0.00029 -0.00177 -0.00148 2.07483 R10 2.89338 -0.00087 0.00009 -0.00336 -0.00327 2.89012 R11 2.89685 -0.00161 0.00005 -0.00714 -0.00707 2.88978 R12 2.07288 0.00017 0.00028 -0.00055 -0.00027 2.07261 R13 2.07290 -0.00051 0.00029 -0.00269 -0.00240 2.07049 R14 2.87526 0.00088 0.00021 0.00162 0.00184 2.87710 R15 2.07997 -0.00085 0.00027 -0.00370 -0.00343 2.07654 R16 2.71023 0.00057 -0.00036 0.00269 0.00233 2.71256 R17 2.06935 -0.00083 0.00032 -0.00382 -0.00350 2.06585 R18 2.07227 -0.00010 0.00029 -0.00143 -0.00113 2.07114 R19 1.82015 0.00165 -0.00032 0.00398 0.00366 1.82382 R20 2.06801 -0.00069 0.00030 -0.00330 -0.00300 2.06501 R21 2.06830 -0.00068 0.00030 -0.00325 -0.00295 2.06535 R22 2.06896 -0.00020 0.00029 -0.00174 -0.00145 2.06751 A1 1.94835 -0.00020 -0.00010 0.00112 0.00099 1.94934 A2 1.90498 0.00004 0.00005 0.00173 0.00178 1.90677 A3 1.92597 0.00020 -0.00006 -0.00039 -0.00043 1.92554 A4 1.90770 0.00000 0.00003 0.00002 0.00006 1.90776 A5 1.91585 0.00004 0.00001 -0.00127 -0.00125 1.91460 A6 1.85871 -0.00008 0.00008 -0.00131 -0.00124 1.85748 A7 1.95295 -0.00018 -0.00008 0.00416 0.00403 1.95699 A8 1.90600 0.00026 0.00001 0.00176 0.00177 1.90777 A9 1.92361 -0.00014 -0.00009 -0.00272 -0.00279 1.92082 A10 1.89929 -0.00000 0.00010 -0.00017 -0.00006 1.89923 A11 1.91729 0.00018 0.00001 -0.00087 -0.00084 1.91645 A12 1.86226 -0.00011 0.00006 -0.00243 -0.00237 1.85988 A13 1.91772 0.00062 0.00005 0.00392 0.00395 1.92167 A14 1.87794 -0.00024 0.00010 0.00003 0.00013 1.87808 A15 1.95301 0.00016 -0.00013 0.00110 0.00098 1.95399 A16 1.88145 0.00004 0.00007 -0.00109 -0.00102 1.88043 A17 1.94972 -0.00088 -0.00011 -0.00567 -0.00577 1.94396 A18 1.88078 0.00030 0.00003 0.00177 0.00180 1.88257 A19 1.96807 -0.00138 -0.00023 -0.00932 -0.00956 1.95851 A20 1.91043 0.00018 0.00000 0.00072 0.00073 1.91116 A21 1.91747 0.00053 0.00001 0.00298 0.00299 1.92047 A22 1.88779 0.00062 0.00016 0.00387 0.00403 1.89182 A23 1.90878 0.00044 0.00004 0.00292 0.00296 1.91174 A24 1.86844 -0.00034 0.00003 -0.00075 -0.00073 1.86771 A25 1.93762 0.00123 0.00002 0.00478 0.00472 1.94235 A26 1.89197 0.00020 0.00020 0.00630 0.00641 1.89839 A27 1.95706 -0.00105 -0.00037 -0.00817 -0.00854 1.94852 A28 1.88586 0.00025 0.00025 0.01084 0.01102 1.89687 A29 1.88525 -0.00058 0.00020 -0.00793 -0.00772 1.87753 A30 1.90465 -0.00002 -0.00030 -0.00528 -0.00553 1.89913 A31 1.93992 -0.00059 -0.00008 -0.00215 -0.00223 1.93769 A32 1.93092 0.00002 -0.00010 0.00095 0.00085 1.93177 A33 1.91797 0.00017 -0.00006 -0.00123 -0.00128 1.91669 A34 1.91252 0.00033 0.00006 0.00070 0.00076 1.91329 A35 1.89214 0.00020 0.00015 0.00163 0.00177 1.89392 A36 1.86860 -0.00010 0.00003 0.00021 0.00024 1.86883 A37 1.90295 -0.00195 -0.00023 -0.01115 -0.01138 1.89156 A38 1.94351 -0.00072 -0.00003 -0.00458 -0.00461 1.93890 A39 1.94499 -0.00033 -0.00004 -0.00168 -0.00172 1.94327 A40 1.93475 0.00017 0.00006 0.00089 0.00095 1.93570 A41 1.87835 0.00055 -0.00002 0.00345 0.00343 1.88178 A42 1.87973 0.00025 0.00001 0.00110 0.00112 1.88085 A43 1.87958 0.00012 0.00001 0.00114 0.00116 1.88074 D1 -0.96829 0.00011 -0.00016 0.01527 0.01510 -0.95319 D2 1.13560 0.00016 -0.00008 0.01892 0.01883 1.15443 D3 -3.10718 0.00010 -0.00006 0.01544 0.01538 -3.09180 D4 1.14250 0.00001 -0.00016 0.01718 0.01701 1.15951 D5 -3.03679 0.00006 -0.00008 0.02082 0.02074 -3.01605 D6 -0.99639 0.00000 -0.00006 0.01735 0.01729 -0.97910 D7 -3.10382 0.00005 -0.00007 0.01639 0.01632 -3.08750 D8 -0.99992 0.00011 0.00001 0.02004 0.02004 -0.97988 D9 1.04048 0.00005 0.00003 0.01656 0.01660 1.05707 D10 0.96457 -0.00024 0.00014 -0.00904 -0.00891 0.95565 D11 3.09350 -0.00021 0.00010 -0.00897 -0.00888 3.08463 D12 -1.12997 -0.00022 0.00004 -0.00890 -0.00886 -1.13883 D13 -1.14464 -0.00016 0.00013 -0.01195 -0.01183 -1.15647 D14 0.98429 -0.00014 0.00009 -0.01188 -0.01179 0.97250 D15 3.04401 -0.00014 0.00003 -0.01180 -0.01177 3.03223 D16 3.10589 -0.00010 0.00001 -0.00966 -0.00966 3.09623 D17 -1.04836 -0.00007 -0.00003 -0.00959 -0.00963 -1.05798 D18 1.01136 -0.00007 -0.00009 -0.00951 -0.00961 1.00175 D19 0.94733 0.00040 0.00027 -0.00700 -0.00675 0.94058 D20 -1.09660 0.00015 0.00010 -0.00785 -0.00776 -1.10436 D21 3.12376 -0.00016 0.00007 -0.01066 -0.01060 3.11316 D22 -1.16046 0.00019 0.00023 -0.01174 -0.01151 -1.17197 D23 3.07879 -0.00006 0.00006 -0.01258 -0.01252 3.06627 D24 1.01597 -0.00037 0.00004 -0.01540 -0.01536 1.00061 D25 3.08982 0.00022 0.00010 -0.00824 -0.00815 3.08167 D26 1.04588 -0.00003 -0.00007 -0.00908 -0.00916 1.03673 D27 -1.01694 -0.00034 -0.00009 -0.01190 -0.01200 -1.02893 D28 -0.95317 -0.00001 -0.00020 -0.00213 -0.00233 -0.95550 D29 1.14905 -0.00001 -0.00015 -0.00284 -0.00298 1.14607 D30 -3.08719 -0.00000 -0.00010 -0.00159 -0.00168 -3.08888 D31 1.08857 0.00006 -0.00001 -0.00058 -0.00060 1.08797 D32 -3.09239 0.00006 0.00004 -0.00128 -0.00125 -3.09364 D33 -1.04545 0.00007 0.00009 -0.00004 0.00005 -1.04540 D34 -3.13150 -0.00005 0.00001 -0.00237 -0.00236 -3.13386 D35 -1.02927 -0.00005 0.00006 -0.00307 -0.00301 -1.03228 D36 1.01767 -0.00004 0.00011 -0.00183 -0.00171 1.01596 D37 1.01392 -0.00011 0.00009 0.00049 0.00059 1.01451 D38 3.11150 -0.00012 0.00002 0.00061 0.00064 3.11214 D39 -1.07848 -0.00006 0.00005 0.00154 0.00160 -1.07688 D40 -3.11073 0.00017 -0.00002 0.00220 0.00218 -3.10855 D41 -1.01315 0.00016 -0.00008 0.00232 0.00224 -1.01091 D42 1.08006 0.00022 -0.00005 0.00325 0.00319 1.08325 D43 -1.04721 -0.00009 0.00003 -0.00129 -0.00127 -1.04848 D44 1.05037 -0.00010 -0.00004 -0.00117 -0.00121 1.04916 D45 -3.13961 -0.00004 -0.00001 -0.00024 -0.00026 -3.13987 D46 0.96749 0.00046 0.00017 0.01231 0.01249 0.97997 D47 -1.10131 -0.00069 -0.00028 -0.00764 -0.00793 -1.10924 D48 3.07808 -0.00014 0.00018 -0.00015 0.00004 3.07811 D49 -1.14766 0.00069 0.00020 0.01467 0.01489 -1.13277 D50 3.06672 -0.00047 -0.00024 -0.00527 -0.00552 3.06120 D51 0.96292 0.00008 0.00022 0.00222 0.00245 0.96537 D52 3.10639 0.00051 0.00005 0.01185 0.01191 3.11830 D53 1.03759 -0.00064 -0.00039 -0.00809 -0.00850 1.02908 D54 -1.06621 -0.00009 0.00007 -0.00060 -0.00054 -1.06675 D55 -0.95578 -0.00086 -0.00023 -0.00967 -0.00992 -0.96570 D56 -3.09538 -0.00071 -0.00009 -0.00991 -0.01003 -3.10541 D57 1.15402 -0.00089 -0.00025 -0.01146 -0.01174 1.14228 D58 1.11671 0.00026 0.00019 0.00748 0.00770 1.12441 D59 -1.02289 0.00040 0.00032 0.00724 0.00759 -1.01530 D60 -3.05668 0.00023 0.00016 0.00569 0.00589 -3.05079 D61 -3.10817 0.00006 0.00009 0.00281 0.00289 -3.10528 D62 1.03542 0.00021 0.00022 0.00257 0.00278 1.03820 D63 -0.99837 0.00003 0.00006 0.00102 0.00107 -0.99730 D64 1.03157 -0.00035 -0.00002 -0.00160 -0.00165 1.02992 D65 -3.11107 0.00012 -0.00010 -0.00636 -0.00643 -3.11750 D66 -1.06486 0.00009 0.00014 -0.00076 -0.00061 -1.06547 Item Value Threshold Converged? Maximum Force 0.001947 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.032925 0.001800 NO RMS Displacement 0.008746 0.001200 NO Predicted change in Energy=-1.152310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001709 0.010050 0.002524 2 6 0 0.000613 -0.016241 1.535272 3 6 0 1.424373 -0.003865 2.112038 4 6 0 2.214686 1.184367 1.542333 5 6 0 2.220513 1.194962 0.013176 6 6 0 0.804029 1.193670 -0.545004 7 1 0 0.839845 1.164104 -1.637218 8 1 0 0.318498 2.135302 -0.264289 9 1 0 2.740680 0.295587 -0.344654 10 8 0 2.889768 2.353995 -0.505649 11 1 0 3.796869 2.354607 -0.176062 12 1 0 1.768510 2.122839 1.893219 13 1 0 3.245674 1.161505 1.912478 14 1 0 1.923370 -0.925412 1.784549 15 6 0 1.421693 0.010155 3.641355 16 1 0 0.886957 -0.854707 4.041588 17 1 0 2.438680 -0.011092 4.041096 18 1 0 0.932010 0.911158 4.022682 19 1 0 -0.542254 0.858831 1.913931 20 1 0 -0.537832 -0.897455 1.896159 21 1 0 0.426158 -0.925352 -0.375522 22 1 0 -1.026157 0.055908 -0.374735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532975 0.000000 3 C 2.546361 1.536198 0.000000 4 C 2.943202 2.518656 1.536572 0.000000 5 C 2.518413 2.951566 2.544847 1.529204 0.000000 6 C 1.532957 2.537107 2.979730 2.519328 1.522496 7 H 2.174582 3.487437 3.970233 3.464123 2.151976 8 H 2.165737 2.822872 3.383183 2.786340 2.139834 9 H 2.778986 3.337563 2.803154 2.151120 1.098859 10 O 3.756722 4.258003 3.815648 2.453160 1.435423 11 H 4.467442 4.791779 4.052965 2.612594 1.966083 12 H 3.342496 2.798080 2.165452 1.096780 2.144720 13 H 3.939451 3.472721 2.171416 1.095658 2.158569 14 H 2.785073 2.141431 1.097951 2.143525 2.778856 15 C 3.907323 2.540817 1.529384 2.532490 3.899431 16 H 4.225113 2.787518 2.176215 3.488117 4.712496 17 H 4.718688 3.496191 2.179480 2.779048 4.210261 18 H 4.224393 2.813321 2.174913 2.805714 4.221009 19 H 2.160114 1.097195 2.156644 2.800853 3.370272 20 H 2.167221 1.093938 2.166877 3.469226 3.941104 21 H 1.095886 2.158403 2.834348 3.365697 2.804733 22 H 1.092667 2.169698 3.491807 3.930857 3.462483 6 7 8 9 10 6 C 0.000000 7 H 1.093201 0.000000 8 H 1.095998 1.760671 0.000000 9 H 2.144134 2.457279 3.042692 0.000000 10 O 2.387092 2.626495 2.591816 2.070070 0.000000 11 H 3.231251 3.506603 3.486394 2.320242 0.965122 12 H 2.781817 3.774331 2.599525 3.048285 2.658048 13 H 3.464374 4.288166 3.775574 2.469713 2.719566 14 H 3.342192 4.153143 4.017626 2.586956 4.115026 15 C 4.394067 5.434472 4.581195 4.208262 4.984624 16 H 5.023898 6.027160 5.272938 4.898835 5.914760 17 H 5.015561 6.015032 5.257235 4.406820 5.144901 18 H 4.578203 5.666299 4.500338 4.766953 5.140075 19 H 2.823288 3.822832 2.667380 4.024438 4.457427 20 H 3.483199 4.316570 3.820792 4.146473 5.299911 21 H 2.159112 2.475650 3.064566 2.616994 4.103708 22 H 2.161730 2.510762 2.478745 3.774575 4.542336 11 12 13 14 15 11 H 0.000000 12 H 2.906868 0.000000 13 H 2.467652 1.762541 0.000000 14 H 4.255880 3.054116 2.473879 0.000000 15 C 5.070561 2.764000 2.764332 2.138853 0.000000 16 H 6.046144 3.776030 3.763212 2.484628 1.092756 17 H 5.022512 3.100994 2.560710 2.488680 1.092935 18 H 5.283977 2.588921 3.141445 3.060232 1.094078 19 H 5.043154 2.633965 3.800002 3.046237 2.749788 20 H 5.801693 3.800184 4.307494 2.463890 2.776545 21 H 4.707399 4.029958 4.188030 2.628222 4.242826 22 H 5.346501 4.150420 4.970134 3.784866 4.703514 16 17 18 19 20 16 H 0.000000 17 H 1.766219 0.000000 18 H 1.766541 1.766618 0.000000 19 H 3.083145 3.763983 2.573523 0.000000 20 H 2.575795 3.774390 3.154935 1.756381 0.000000 21 H 4.441643 4.938890 4.793000 3.059857 2.467913 22 H 4.898279 5.613301 4.889084 2.473224 2.510841 21 22 21 H 0.000000 22 H 1.752738 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 -0.116712 1.849949 0.185664 2 6 0 1.189709 1.153240 -0.211668 3 6 0 1.267936 -0.282155 0.330023 4 6 0 0.023684 -1.076296 -0.096858 5 6 0 -1.274894 -0.382518 0.316461 6 6 0 -1.344505 1.034572 -0.235811 7 1 0 -2.264158 1.516942 0.105726 8 1 0 -1.396728 0.979786 -1.329192 9 1 0 -1.316813 -0.335214 1.413501 10 8 0 -2.428602 -1.090823 -0.160720 11 1 0 -2.407473 -1.985442 0.200764 12 1 0 0.021034 -1.194458 -1.187251 13 1 0 0.054618 -2.082957 0.334588 14 1 0 1.267711 -0.223822 1.426423 15 6 0 2.554595 -0.987045 -0.102012 16 1 0 3.436561 -0.435572 0.232845 17 1 0 2.613773 -1.996381 0.313012 18 1 0 2.606990 -1.070668 -1.191631 19 1 0 1.266684 1.123318 -1.305751 20 1 0 2.046896 1.731438 0.145571 21 1 0 -0.133215 1.994525 1.271846 22 1 0 -0.165939 2.846615 -0.259481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9851216 1.6028364 1.1226406 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 408.8661116231 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= 1.24D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562426/Gau-4548.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000116 0.000139 -0.001074 Ang= -0.12 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= 6651363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1467 160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1486 224. Error on total polarization charges = 0.01541 SCF Done: E(RB3LYP) = -350.527183558 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 0.000238438 -0.000107286 0.000204825 2 6 0.000111206 0.000332983 -0.000289278 3 6 0.000006674 -0.000057500 0.000026174 4 6 0.000063780 0.000237848 -0.000839183 5 6 -0.001202329 -0.001280656 0.001411642 6 6 -0.000037360 -0.000162887 0.000050367 7 1 0.000096873 -0.000091542 -0.000242441 8 1 0.000088004 0.000178693 0.000149762 9 1 0.000051346 0.000112073 -0.000174394 10 8 0.001312115 0.001545349 -0.000961619 11 1 -0.000122242 0.000042012 0.000004423 12 1 -0.000069751 0.000136413 0.000061751 13 1 0.000171642 -0.000086268 0.000144186 14 1 0.000084690 -0.000211645 -0.000103180 15 6 -0.000209824 -0.000171505 0.000110109 16 1 -0.000212326 -0.000253054 0.000234103 17 1 0.000272964 0.000013950 -0.000012543 18 1 -0.000118399 0.000215263 0.000042406 19 1 -0.000102595 0.000198558 0.000127466 20 1 -0.000044737 -0.000337098 0.000145850 21 1 0.000063503 -0.000247163 -0.000107369 22 1 -0.000441674 -0.000006538 0.000016944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545349 RMS 0.000434144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002182851 RMS 0.000229075 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-04 DEPred=-1.15D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 8.4853D-01 2.5080D-01 Trust test= 9.31D-01 RLast= 8.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00273 0.00464 0.00474 0.00570 0.01554 Eigenvalues --- 0.01838 0.01899 0.03494 0.03682 0.03973 Eigenvalues --- 0.04350 0.04577 0.04707 0.04786 0.04837 Eigenvalues --- 0.05411 0.05465 0.05472 0.05577 0.06013 Eigenvalues --- 0.06344 0.07446 0.08065 0.08173 0.08185 Eigenvalues --- 0.08229 0.08880 0.09070 0.12112 0.13844 Eigenvalues --- 0.14484 0.15797 0.16000 0.16004 0.16175 Eigenvalues --- 0.16728 0.18124 0.20886 0.26856 0.27298 Eigenvalues --- 0.27508 0.28186 0.28789 0.28842 0.29436 Eigenvalues --- 0.31408 0.31778 0.31904 0.31926 0.31958 Eigenvalues --- 0.31966 0.31991 0.32005 0.32045 0.32118 Eigenvalues --- 0.32140 0.32197 0.32607 0.45824 0.59192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.10094082D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10641 -0.10641 Iteration 1 RMS(Cart)= 0.00174816 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89690 -0.00010 -0.00002 -0.00032 -0.00034 2.89657 R2 2.89687 0.00028 -0.00012 0.00108 0.00095 2.89782 R3 2.07092 0.00027 -0.00017 0.00079 0.00062 2.07155 R4 2.06484 0.00041 -0.00037 0.00123 0.00086 2.06570 R5 2.90299 -0.00006 0.00046 -0.00038 0.00008 2.90307 R6 2.07340 0.00025 -0.00011 0.00073 0.00062 2.07402 R7 2.06724 0.00034 -0.00034 0.00103 0.00069 2.06793 R8 2.90370 0.00054 -0.00015 0.00169 0.00154 2.90524 R9 2.07483 0.00025 -0.00016 0.00072 0.00056 2.07539 R10 2.89012 0.00037 -0.00035 0.00127 0.00092 2.89104 R11 2.88978 -0.00026 -0.00075 -0.00073 -0.00149 2.88829 R12 2.07261 0.00016 -0.00003 0.00045 0.00042 2.07303 R13 2.07049 0.00021 -0.00026 0.00063 0.00038 2.07087 R14 2.87710 0.00006 0.00020 0.00022 0.00041 2.87751 R15 2.07654 -0.00001 -0.00037 -0.00001 -0.00037 2.07617 R16 2.71256 0.00218 0.00025 0.00472 0.00497 2.71753 R17 2.06585 0.00025 -0.00037 0.00075 0.00038 2.06623 R18 2.07114 0.00015 -0.00012 0.00043 0.00031 2.07145 R19 1.82382 -0.00011 0.00039 -0.00019 0.00020 1.82401 R20 2.06501 0.00039 -0.00032 0.00117 0.00085 2.06586 R21 2.06535 0.00025 -0.00031 0.00073 0.00042 2.06577 R22 2.06751 0.00024 -0.00015 0.00070 0.00055 2.06806 A1 1.94934 -0.00006 0.00011 -0.00018 -0.00008 1.94926 A2 1.90677 0.00004 0.00019 0.00040 0.00059 1.90736 A3 1.92554 -0.00010 -0.00005 -0.00146 -0.00151 1.92404 A4 1.90776 0.00000 0.00001 0.00055 0.00055 1.90831 A5 1.91460 0.00013 -0.00013 0.00061 0.00048 1.91508 A6 1.85748 -0.00001 -0.00013 0.00011 -0.00002 1.85746 A7 1.95699 0.00003 0.00043 -0.00002 0.00040 1.95738 A8 1.90777 0.00006 0.00019 0.00085 0.00104 1.90882 A9 1.92082 -0.00000 -0.00030 -0.00013 -0.00042 1.92040 A10 1.89923 -0.00003 -0.00001 0.00020 0.00020 1.89943 A11 1.91645 -0.00008 -0.00009 -0.00138 -0.00147 1.91498 A12 1.85988 0.00003 -0.00025 0.00052 0.00026 1.86015 A13 1.92167 -0.00005 0.00042 -0.00053 -0.00011 1.92156 A14 1.87808 0.00006 0.00001 -0.00035 -0.00033 1.87774 A15 1.95399 -0.00019 0.00010 -0.00120 -0.00110 1.95289 A16 1.88043 -0.00004 -0.00011 0.00017 0.00006 1.88049 A17 1.94396 0.00022 -0.00061 0.00174 0.00113 1.94508 A18 1.88257 -0.00001 0.00019 0.00016 0.00035 1.88293 A19 1.95851 0.00007 -0.00102 0.00021 -0.00081 1.95770 A20 1.91116 -0.00002 0.00008 0.00006 0.00014 1.91131 A21 1.92047 -0.00010 0.00032 -0.00105 -0.00073 1.91973 A22 1.89182 -0.00002 0.00043 0.00019 0.00061 1.89243 A23 1.91174 0.00005 0.00032 0.00043 0.00075 1.91249 A24 1.86771 0.00002 -0.00008 0.00018 0.00010 1.86781 A25 1.94235 -0.00009 0.00050 0.00057 0.00106 1.94341 A26 1.89839 0.00007 0.00068 0.00000 0.00067 1.89906 A27 1.94852 0.00011 -0.00091 0.00163 0.00072 1.94923 A28 1.89687 -0.00004 0.00117 -0.00123 -0.00006 1.89681 A29 1.87753 0.00011 -0.00082 0.00119 0.00037 1.87790 A30 1.89913 -0.00016 -0.00059 -0.00230 -0.00288 1.89624 A31 1.93769 0.00014 -0.00024 0.00109 0.00085 1.93854 A32 1.93177 -0.00005 0.00009 -0.00002 0.00007 1.93185 A33 1.91669 0.00006 -0.00014 0.00052 0.00038 1.91707 A34 1.91329 -0.00005 0.00008 -0.00063 -0.00055 1.91274 A35 1.89392 -0.00018 0.00019 -0.00190 -0.00171 1.89220 A36 1.86883 0.00008 0.00003 0.00089 0.00092 1.86975 A37 1.89156 0.00002 -0.00121 0.00036 -0.00085 1.89071 A38 1.93890 0.00018 -0.00049 0.00140 0.00090 1.93980 A39 1.94327 -0.00017 -0.00018 -0.00102 -0.00120 1.94207 A40 1.93570 -0.00007 0.00010 -0.00062 -0.00052 1.93518 A41 1.88178 0.00002 0.00036 0.00036 0.00073 1.88251 A42 1.88085 -0.00004 0.00012 -0.00017 -0.00006 1.88079 A43 1.88074 0.00008 0.00012 0.00007 0.00019 1.88093 D1 -0.95319 0.00000 0.00161 -0.00059 0.00102 -0.95217 D2 1.15443 0.00002 0.00200 0.00024 0.00224 1.15667 D3 -3.09180 0.00009 0.00164 0.00129 0.00293 -3.08887 D4 1.15951 -0.00001 0.00181 0.00026 0.00206 1.16157 D5 -3.01605 0.00001 0.00221 0.00108 0.00329 -3.01277 D6 -0.97910 0.00008 0.00184 0.00213 0.00397 -0.97513 D7 -3.08750 -0.00005 0.00174 -0.00022 0.00152 -3.08598 D8 -0.97988 -0.00003 0.00213 0.00061 0.00274 -0.97714 D9 1.05707 0.00004 0.00177 0.00166 0.00342 1.06050 D10 0.95565 -0.00001 -0.00095 -0.00182 -0.00277 0.95289 D11 3.08463 -0.00002 -0.00094 -0.00188 -0.00283 3.08180 D12 -1.13883 0.00009 -0.00094 -0.00048 -0.00142 -1.14025 D13 -1.15647 -0.00003 -0.00126 -0.00258 -0.00384 -1.16031 D14 0.97250 -0.00003 -0.00125 -0.00264 -0.00390 0.96861 D15 3.03223 0.00007 -0.00125 -0.00124 -0.00249 3.02974 D16 3.09623 -0.00010 -0.00103 -0.00337 -0.00440 3.09183 D17 -1.05798 -0.00010 -0.00102 -0.00344 -0.00446 -1.06244 D18 1.00175 0.00001 -0.00102 -0.00203 -0.00306 0.99869 D19 0.94058 0.00000 -0.00072 0.00187 0.00114 0.94172 D20 -1.10436 0.00004 -0.00083 0.00215 0.00132 -1.10304 D21 3.11316 0.00012 -0.00113 0.00286 0.00173 3.11490 D22 -1.17197 -0.00006 -0.00123 0.00067 -0.00056 -1.17253 D23 3.06627 -0.00002 -0.00133 0.00095 -0.00038 3.06589 D24 1.00061 0.00006 -0.00163 0.00167 0.00003 1.00064 D25 3.08167 -0.00004 -0.00087 0.00070 -0.00017 3.08150 D26 1.03673 0.00000 -0.00097 0.00099 0.00001 1.03674 D27 -1.02893 0.00008 -0.00128 0.00170 0.00042 -1.02851 D28 -0.95550 -0.00003 -0.00025 -0.00071 -0.00096 -0.95646 D29 1.14607 -0.00003 -0.00032 -0.00030 -0.00061 1.14546 D30 -3.08888 -0.00007 -0.00018 -0.00066 -0.00084 -3.08971 D31 1.08797 -0.00001 -0.00006 -0.00131 -0.00138 1.08659 D32 -3.09364 -0.00001 -0.00013 -0.00090 -0.00103 -3.09468 D33 -1.04540 -0.00005 0.00000 -0.00126 -0.00126 -1.04666 D34 -3.13386 0.00009 -0.00025 -0.00002 -0.00027 -3.13412 D35 -1.03228 0.00009 -0.00032 0.00040 0.00008 -1.03221 D36 1.01596 0.00004 -0.00018 0.00003 -0.00015 1.01581 D37 1.01451 -0.00002 0.00006 -0.00238 -0.00232 1.01219 D38 3.11214 0.00002 0.00007 -0.00167 -0.00160 3.11055 D39 -1.07688 -0.00003 0.00017 -0.00268 -0.00251 -1.07939 D40 -3.10855 -0.00005 0.00023 -0.00267 -0.00244 -3.11098 D41 -1.01091 -0.00001 0.00024 -0.00195 -0.00171 -1.01263 D42 1.08325 -0.00007 0.00034 -0.00296 -0.00262 1.08063 D43 -1.04848 0.00003 -0.00014 -0.00136 -0.00150 -1.04998 D44 1.04916 0.00007 -0.00013 -0.00065 -0.00078 1.04838 D45 -3.13987 0.00001 -0.00003 -0.00166 -0.00168 -3.14155 D46 0.97997 -0.00007 0.00133 -0.00170 -0.00037 0.97961 D47 -1.10924 -0.00001 -0.00084 -0.00053 -0.00137 -1.11062 D48 3.07811 0.00008 0.00000 0.00132 0.00132 3.07943 D49 -1.13277 -0.00007 0.00158 -0.00204 -0.00045 -1.13322 D50 3.06120 -0.00001 -0.00059 -0.00087 -0.00146 3.05974 D51 0.96537 0.00008 0.00026 0.00098 0.00124 0.96661 D52 3.11830 -0.00011 0.00127 -0.00259 -0.00132 3.11698 D53 1.02908 -0.00005 -0.00091 -0.00142 -0.00233 1.02675 D54 -1.06675 0.00004 -0.00006 0.00042 0.00037 -1.06638 D55 -0.96570 0.00003 -0.00106 0.00269 0.00164 -0.96407 D56 -3.10541 0.00004 -0.00107 0.00242 0.00135 -3.10407 D57 1.14228 0.00007 -0.00125 0.00277 0.00152 1.14380 D58 1.12441 0.00004 0.00082 0.00226 0.00308 1.12749 D59 -1.01530 0.00004 0.00081 0.00198 0.00279 -1.01251 D60 -3.05079 0.00008 0.00063 0.00233 0.00296 -3.04783 D61 -3.10528 -0.00012 0.00031 -0.00047 -0.00016 -3.10544 D62 1.03820 -0.00011 0.00030 -0.00075 -0.00045 1.03774 D63 -0.99730 -0.00008 0.00011 -0.00039 -0.00028 -0.99758 D64 1.02992 -0.00003 -0.00018 -0.00324 -0.00341 1.02650 D65 -3.11750 -0.00000 -0.00068 -0.00071 -0.00139 -3.11890 D66 -1.06547 -0.00008 -0.00007 -0.00274 -0.00281 -1.06828 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.006516 0.001800 NO RMS Displacement 0.001748 0.001200 NO Predicted change in Energy=-1.050863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002749 0.009670 0.003010 2 6 0 0.000752 -0.015834 1.535591 3 6 0 1.424769 -0.003494 2.111835 4 6 0 2.214912 1.185886 1.542097 5 6 0 2.220496 1.195493 0.013720 6 6 0 0.804319 1.192430 -0.545830 7 1 0 0.841750 1.160802 -1.638134 8 1 0 0.319608 2.135107 -0.266569 9 1 0 2.742209 0.297307 -0.344237 10 8 0 2.891499 2.355536 -0.507869 11 1 0 3.797809 2.356894 -0.175815 12 1 0 1.768266 2.124331 1.893155 13 1 0 3.245862 1.162932 1.912933 14 1 0 1.923719 -0.925023 1.783224 15 6 0 1.420995 0.008835 3.641653 16 1 0 0.884294 -0.855504 4.041619 17 1 0 2.438354 -0.014071 4.040963 18 1 0 0.932680 0.910841 4.023195 19 1 0 -0.542663 0.858809 1.915399 20 1 0 -0.536206 -0.898189 1.897009 21 1 0 0.422710 -0.926978 -0.375620 22 1 0 -1.028410 0.057137 -0.372065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532797 0.000000 3 C 2.546591 1.536241 0.000000 4 C 2.944536 2.519262 1.537385 0.000000 5 C 2.519743 2.951384 2.544178 1.528418 0.000000 6 C 1.533461 2.537309 2.979661 2.519773 1.522715 7 H 2.175233 3.487733 3.969606 3.464113 2.151921 8 H 2.166580 2.824181 3.384051 2.786480 2.138880 9 H 2.781745 3.338771 2.803287 2.150784 1.098661 10 O 3.760419 4.260932 3.818268 2.455241 1.438054 11 H 4.470534 4.793369 4.054145 2.613053 1.967916 12 H 3.343790 2.798618 2.166437 1.097002 2.144652 13 H 3.940975 3.473127 2.171748 1.095857 2.158575 14 H 2.784617 2.141436 1.098250 2.144498 2.777735 15 C 3.907271 2.540315 1.529872 2.534539 3.899905 16 H 4.224421 2.786731 2.177637 3.490763 4.713385 17 H 4.718539 3.495540 2.179220 2.781035 4.210605 18 H 4.224810 2.813430 2.175191 2.806353 4.220828 19 H 2.160966 1.097522 2.157068 2.801884 3.371170 20 H 2.167030 1.094302 2.166115 3.469579 3.940773 21 H 1.096215 2.158926 2.836262 3.369544 2.808648 22 H 1.093122 2.168790 3.491637 3.931569 3.464113 6 7 8 9 10 6 C 0.000000 7 H 1.093403 0.000000 8 H 1.096163 1.761561 0.000000 9 H 2.144132 2.455919 3.041798 0.000000 10 O 2.389682 2.627996 2.592574 2.070114 0.000000 11 H 3.233245 3.508176 3.486446 2.320465 0.965225 12 H 2.783215 3.775822 2.600602 3.048361 2.660832 13 H 3.465186 4.288337 3.776018 2.469370 2.721793 14 H 3.340832 4.150544 4.017365 2.586524 4.116767 15 C 4.395020 5.434953 4.583480 4.209055 4.988779 16 H 5.024453 6.027180 5.274762 4.900669 5.919248 17 H 5.016412 6.015116 5.259551 4.406729 5.149004 18 H 4.579494 5.667575 4.502972 4.767104 5.143409 19 H 2.825476 3.825624 2.670849 4.026366 4.461601 20 H 3.483556 4.316879 3.822875 4.147336 5.302766 21 H 2.160205 2.475553 3.065761 2.622963 4.109417 22 H 2.162864 2.513664 2.479162 3.778362 4.546072 11 12 13 14 15 11 H 0.000000 12 H 2.907537 0.000000 13 H 2.468412 1.762944 0.000000 14 H 4.256880 3.055292 2.474760 0.000000 15 C 5.073035 2.766436 2.765963 2.139762 0.000000 16 H 6.049366 3.778455 3.765952 2.487084 1.093208 17 H 5.025018 3.104007 2.562404 2.488386 1.093157 18 H 5.285047 2.589948 3.141269 3.061050 1.094368 19 H 5.045506 2.634850 3.800713 3.046731 2.749247 20 H 5.803090 3.800820 4.307262 2.462701 2.774367 21 H 4.713283 4.033405 4.192301 2.629380 4.243914 22 H 5.349747 4.150411 4.971257 3.784835 4.702325 16 17 18 19 20 16 H 0.000000 17 H 1.767233 0.000000 18 H 1.767104 1.767155 0.000000 19 H 3.081540 3.763828 2.573353 0.000000 20 H 2.572740 3.771765 3.154502 1.757106 0.000000 21 H 4.441866 4.939881 4.794500 3.061005 2.466818 22 H 4.896117 5.612339 4.888046 2.472068 2.510700 21 22 21 H 0.000000 22 H 1.753353 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 -0.113584 1.850920 0.185085 2 6 0 1.191260 1.151620 -0.212187 3 6 0 1.267481 -0.283742 0.329995 4 6 0 0.021882 -1.076865 -0.097780 5 6 0 -1.274780 -0.381479 0.315943 6 6 0 -1.343341 1.036597 -0.234532 7 1 0 -2.262077 1.519411 0.109480 8 1 0 -1.397574 0.981357 -1.327958 9 1 0 -1.317717 -0.335600 1.412806 10 8 0 -2.432532 -1.089135 -0.160326 11 1 0 -2.410373 -1.984471 0.199594 12 1 0 0.019382 -1.194855 -1.188416 13 1 0 0.052395 -2.083754 0.333669 14 1 0 1.266391 -0.224714 1.426657 15 6 0 2.554889 -0.988803 -0.101258 16 1 0 3.437538 -0.436666 0.232176 17 1 0 2.613289 -1.997682 0.315570 18 1 0 2.606516 -1.074192 -1.191067 19 1 0 1.269507 1.121537 -1.306503 20 1 0 2.049606 1.727889 0.146495 21 1 0 -0.129161 1.998329 1.271232 22 1 0 -0.160306 2.847015 -0.262720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9840176 1.6012536 1.1216446 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 408.7272562845 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= 1.24D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562426/Gau-4548.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000026 0.000547 Ang= 0.06 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= 6669243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1487 165. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1488 225. Error on total polarization charges = 0.01541 SCF Done: E(RB3LYP) = -350.527197221 A.U. after 7 cycles NFock= 7 Conv=0.98D-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 0.000106111 0.000011637 0.000070034 2 6 0.000087163 0.000081809 -0.000058694 3 6 -0.000102527 -0.000020846 0.000017222 4 6 0.000002804 0.000130021 -0.000296105 5 6 -0.000481845 -0.000732463 0.000541185 6 6 0.000063331 0.000048950 0.000076062 7 1 0.000023474 -0.000033535 -0.000086364 8 1 -0.000013439 0.000041561 0.000032677 9 1 0.000029848 -0.000018732 -0.000087624 10 8 0.000548212 0.000674063 -0.000371207 11 1 -0.000227096 -0.000011392 -0.000012822 12 1 -0.000031845 -0.000006933 0.000035231 13 1 0.000061852 -0.000037729 0.000054518 14 1 0.000041818 -0.000025679 -0.000016857 15 6 -0.000037034 -0.000026670 -0.000010901 16 1 -0.000021603 -0.000044235 0.000040084 17 1 0.000096267 -0.000004834 0.000056063 18 1 -0.000027586 0.000051097 0.000005452 19 1 0.000007677 0.000038396 -0.000010314 20 1 -0.000040216 -0.000108225 0.000064709 21 1 0.000030134 -0.000027752 0.000001538 22 1 -0.000115500 0.000021493 -0.000043888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732463 RMS 0.000185090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824076 RMS 0.000082233 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.37D-05 DEPred=-1.05D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 8.4853D-01 5.6497D-02 Trust test= 1.30D+00 RLast= 1.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00274 0.00466 0.00477 0.00573 0.01503 Eigenvalues --- 0.01845 0.01898 0.03506 0.03682 0.03977 Eigenvalues --- 0.04354 0.04517 0.04694 0.04795 0.04847 Eigenvalues --- 0.05384 0.05445 0.05481 0.05565 0.06002 Eigenvalues --- 0.06344 0.07429 0.08000 0.08111 0.08192 Eigenvalues --- 0.08290 0.08841 0.09067 0.12152 0.13713 Eigenvalues --- 0.14488 0.15495 0.16000 0.16028 0.16224 Eigenvalues --- 0.17010 0.18156 0.20773 0.26024 0.27322 Eigenvalues --- 0.27505 0.28169 0.28769 0.29124 0.29557 Eigenvalues --- 0.31415 0.31781 0.31812 0.31906 0.31927 Eigenvalues --- 0.31966 0.31982 0.32005 0.32042 0.32111 Eigenvalues --- 0.32131 0.32189 0.32730 0.36133 0.59199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.22032312D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25667 -0.25379 -0.00288 Iteration 1 RMS(Cart)= 0.00060025 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89657 -0.00002 -0.00009 -0.00007 -0.00016 2.89641 R2 2.89782 -0.00001 0.00024 -0.00026 -0.00002 2.89780 R3 2.07155 0.00003 0.00015 -0.00005 0.00011 2.07165 R4 2.06570 0.00012 0.00021 0.00023 0.00044 2.06614 R5 2.90307 -0.00005 0.00003 -0.00009 -0.00005 2.90302 R6 2.07402 0.00002 0.00016 -0.00007 0.00008 2.07410 R7 2.06793 0.00013 0.00017 0.00028 0.00045 2.06838 R8 2.90524 0.00009 0.00039 0.00017 0.00056 2.90579 R9 2.07539 0.00005 0.00014 0.00002 0.00016 2.07555 R10 2.89104 0.00009 0.00023 0.00015 0.00038 2.89142 R11 2.88829 -0.00010 -0.00040 -0.00053 -0.00093 2.88736 R12 2.07303 0.00002 0.00011 -0.00004 0.00007 2.07310 R13 2.07087 0.00008 0.00009 0.00015 0.00024 2.07111 R14 2.87751 -0.00011 0.00011 -0.00056 -0.00045 2.87707 R15 2.07617 0.00006 -0.00011 0.00014 0.00003 2.07620 R16 2.71753 0.00082 0.00128 0.00197 0.00326 2.72078 R17 2.06623 0.00009 0.00009 0.00014 0.00023 2.06646 R18 2.07145 0.00005 0.00008 0.00009 0.00016 2.07161 R19 1.82401 -0.00021 0.00006 -0.00034 -0.00028 1.82373 R20 2.06586 0.00006 0.00021 -0.00001 0.00020 2.06607 R21 2.06577 0.00011 0.00010 0.00024 0.00034 2.06611 R22 2.06806 0.00006 0.00014 0.00006 0.00019 2.06825 A1 1.94926 0.00001 -0.00002 -0.00006 -0.00007 1.94918 A2 1.90736 -0.00001 0.00016 -0.00008 0.00007 1.90743 A3 1.92404 0.00001 -0.00039 0.00034 -0.00004 1.92399 A4 1.90831 -0.00000 0.00014 -0.00011 0.00003 1.90834 A5 1.91508 -0.00002 0.00012 -0.00030 -0.00018 1.91491 A6 1.85746 0.00001 -0.00001 0.00021 0.00020 1.85766 A7 1.95738 0.00000 0.00011 0.00005 0.00017 1.95755 A8 1.90882 -0.00001 0.00027 -0.00037 -0.00010 1.90872 A9 1.92040 0.00002 -0.00012 0.00033 0.00021 1.92061 A10 1.89943 0.00000 0.00005 -0.00018 -0.00013 1.89930 A11 1.91498 -0.00002 -0.00038 0.00001 -0.00037 1.91461 A12 1.86015 0.00001 0.00006 0.00016 0.00022 1.86037 A13 1.92156 -0.00004 -0.00002 -0.00020 -0.00022 1.92134 A14 1.87774 0.00002 -0.00008 0.00024 0.00016 1.87790 A15 1.95289 -0.00001 -0.00028 0.00014 -0.00013 1.95276 A16 1.88049 -0.00001 0.00001 -0.00029 -0.00028 1.88021 A17 1.94508 0.00005 0.00027 0.00007 0.00034 1.94543 A18 1.88293 -0.00001 0.00010 0.00003 0.00013 1.88305 A19 1.95770 0.00001 -0.00024 -0.00017 -0.00040 1.95729 A20 1.91131 -0.00003 0.00004 -0.00047 -0.00044 1.91087 A21 1.91973 -0.00004 -0.00018 -0.00033 -0.00051 1.91923 A22 1.89243 0.00002 0.00017 0.00046 0.00063 1.89306 A23 1.91249 0.00003 0.00020 0.00038 0.00058 1.91307 A24 1.86781 0.00001 0.00002 0.00016 0.00018 1.86798 A25 1.94341 0.00002 0.00029 0.00020 0.00048 1.94389 A26 1.89906 0.00002 0.00019 0.00082 0.00102 1.90007 A27 1.94923 0.00004 0.00016 -0.00013 0.00003 1.94927 A28 1.89681 0.00000 0.00002 0.00042 0.00044 1.89725 A29 1.87790 -0.00006 0.00007 -0.00114 -0.00107 1.87683 A30 1.89624 -0.00001 -0.00076 -0.00019 -0.00094 1.89530 A31 1.93854 -0.00001 0.00021 -0.00044 -0.00023 1.93831 A32 1.93185 -0.00000 0.00002 -0.00003 -0.00001 1.93184 A33 1.91707 0.00001 0.00009 0.00009 0.00018 1.91725 A34 1.91274 -0.00001 -0.00014 -0.00017 -0.00031 1.91243 A35 1.89220 -0.00001 -0.00043 0.00028 -0.00016 1.89205 A36 1.86975 0.00001 0.00024 0.00030 0.00054 1.87029 A37 1.89071 -0.00008 -0.00025 -0.00099 -0.00124 1.88947 A38 1.93980 0.00002 0.00022 -0.00014 0.00008 1.93989 A39 1.94207 0.00003 -0.00031 0.00041 0.00009 1.94216 A40 1.93518 -0.00003 -0.00013 -0.00018 -0.00031 1.93486 A41 1.88251 -0.00002 0.00020 -0.00011 0.00009 1.88260 A42 1.88079 0.00000 -0.00001 -0.00002 -0.00003 1.88076 A43 1.88093 0.00000 0.00005 0.00004 0.00009 1.88102 D1 -0.95217 -0.00001 0.00031 -0.00024 0.00006 -0.95210 D2 1.15667 -0.00001 0.00063 -0.00069 -0.00006 1.15661 D3 -3.08887 0.00000 0.00080 -0.00052 0.00027 -3.08860 D4 1.16157 -0.00001 0.00058 -0.00047 0.00011 1.16168 D5 -3.01277 -0.00001 0.00090 -0.00092 -0.00002 -3.01279 D6 -0.97513 0.00000 0.00107 -0.00075 0.00032 -0.97481 D7 -3.08598 0.00000 0.00044 -0.00006 0.00037 -3.08561 D8 -0.97714 -0.00000 0.00076 -0.00051 0.00025 -0.97689 D9 1.06050 0.00001 0.00093 -0.00034 0.00058 1.06108 D10 0.95289 -0.00000 -0.00074 0.00047 -0.00026 0.95262 D11 3.08180 -0.00002 -0.00075 -0.00006 -0.00082 3.08098 D12 -1.14025 0.00000 -0.00039 0.00035 -0.00004 -1.14029 D13 -1.16031 0.00001 -0.00102 0.00069 -0.00033 -1.16064 D14 0.96861 -0.00001 -0.00103 0.00015 -0.00088 0.96772 D15 3.02974 0.00001 -0.00067 0.00057 -0.00011 3.02963 D16 3.09183 0.00000 -0.00116 0.00066 -0.00049 3.09134 D17 -1.06244 -0.00001 -0.00117 0.00013 -0.00105 -1.06349 D18 0.99869 0.00001 -0.00081 0.00054 -0.00027 0.99842 D19 0.94172 -0.00002 0.00027 -0.00021 0.00006 0.94179 D20 -1.10304 0.00000 0.00032 0.00011 0.00043 -1.10261 D21 3.11490 0.00001 0.00041 -0.00016 0.00025 3.11515 D22 -1.17253 -0.00001 -0.00018 0.00035 0.00017 -1.17236 D23 3.06589 0.00002 -0.00013 0.00067 0.00054 3.06643 D24 1.00064 0.00002 -0.00004 0.00040 0.00036 1.00100 D25 3.08150 -0.00001 -0.00007 0.00025 0.00019 3.08168 D26 1.03674 0.00001 -0.00002 0.00057 0.00055 1.03729 D27 -1.02851 0.00002 0.00007 0.00030 0.00037 -1.02814 D28 -0.95646 0.00000 -0.00025 0.00016 -0.00009 -0.95655 D29 1.14546 0.00001 -0.00017 0.00031 0.00014 1.14560 D30 -3.08971 -0.00001 -0.00022 0.00002 -0.00020 -3.08991 D31 1.08659 0.00000 -0.00036 0.00017 -0.00018 1.08641 D32 -3.09468 0.00001 -0.00027 0.00032 0.00005 -3.09462 D33 -1.04666 -0.00001 -0.00032 0.00003 -0.00029 -1.04695 D34 -3.13412 0.00001 -0.00008 0.00007 -0.00001 -3.13413 D35 -1.03221 0.00002 0.00001 0.00022 0.00023 -1.03198 D36 1.01581 -0.00001 -0.00004 -0.00007 -0.00011 1.01570 D37 1.01219 0.00001 -0.00059 0.00043 -0.00016 1.01203 D38 3.11055 0.00001 -0.00041 0.00048 0.00007 3.11062 D39 -1.07939 0.00001 -0.00064 0.00067 0.00004 -1.07935 D40 -3.11098 -0.00001 -0.00062 0.00033 -0.00029 -3.11127 D41 -1.01263 -0.00001 -0.00043 0.00038 -0.00005 -1.01268 D42 1.08063 -0.00001 -0.00066 0.00057 -0.00009 1.08054 D43 -1.04998 -0.00001 -0.00039 0.00004 -0.00035 -1.05033 D44 1.04838 -0.00000 -0.00020 0.00008 -0.00012 1.04826 D45 -3.14155 0.00000 -0.00043 0.00028 -0.00016 3.14148 D46 0.97961 0.00002 -0.00006 0.00057 0.00051 0.98012 D47 -1.11062 -0.00000 -0.00038 -0.00061 -0.00098 -1.11160 D48 3.07943 -0.00002 0.00034 -0.00084 -0.00050 3.07893 D49 -1.13322 0.00004 -0.00007 0.00096 0.00089 -1.13233 D50 3.05974 0.00002 -0.00039 -0.00022 -0.00061 3.05913 D51 0.96661 -0.00000 0.00033 -0.00045 -0.00012 0.96648 D52 3.11698 0.00001 -0.00030 0.00030 -0.00000 3.11698 D53 1.02675 -0.00002 -0.00062 -0.00087 -0.00150 1.02525 D54 -1.06638 -0.00004 0.00009 -0.00110 -0.00101 -1.06739 D55 -0.96407 -0.00001 0.00039 -0.00080 -0.00041 -0.96447 D56 -3.10407 -0.00000 0.00032 -0.00035 -0.00003 -3.10410 D57 1.14380 -0.00001 0.00036 -0.00078 -0.00042 1.14338 D58 1.12749 0.00002 0.00081 0.00062 0.00143 1.12892 D59 -1.01251 0.00003 0.00074 0.00106 0.00180 -1.01070 D60 -3.04783 0.00003 0.00078 0.00064 0.00141 -3.04641 D61 -3.10544 -0.00003 -0.00003 0.00000 -0.00003 -3.10548 D62 1.03774 -0.00002 -0.00011 0.00045 0.00034 1.03808 D63 -0.99758 -0.00002 -0.00007 0.00002 -0.00005 -0.99763 D64 1.02650 -0.00002 -0.00088 -0.00201 -0.00289 1.02362 D65 -3.11890 -0.00002 -0.00038 -0.00261 -0.00298 -3.12188 D66 -1.06828 -0.00006 -0.00072 -0.00283 -0.00355 -1.07183 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003105 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-2.110367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002893 0.009673 0.003116 2 6 0 0.000860 -0.015639 1.535615 3 6 0 1.424855 -0.003583 2.111844 4 6 0 2.215151 1.185902 1.541742 5 6 0 2.220310 1.194720 0.013851 6 6 0 0.804466 1.192137 -0.545899 7 1 0 0.842445 1.159961 -1.638291 8 1 0 0.320168 2.135159 -0.266744 9 1 0 2.742617 0.297152 -0.344842 10 8 0 2.891417 2.356186 -0.509188 11 1 0 3.796691 2.358537 -0.174750 12 1 0 1.768350 2.124203 1.893106 13 1 0 3.246095 1.162580 1.912942 14 1 0 1.923901 -0.925089 1.783038 15 6 0 1.420882 0.008577 3.641863 16 1 0 0.883821 -0.855696 4.041783 17 1 0 2.438316 -0.014460 4.041463 18 1 0 0.932519 0.910787 4.023155 19 1 0 -0.542206 0.859322 1.915318 20 1 0 -0.536144 -0.898057 1.897531 21 1 0 0.422180 -0.927196 -0.375564 22 1 0 -1.028826 0.057738 -0.371821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532713 0.000000 3 C 2.546640 1.536212 0.000000 4 C 2.944589 2.519290 1.537680 0.000000 5 C 2.519342 2.950711 2.543670 1.527926 0.000000 6 C 1.533450 2.537165 2.979636 2.519587 1.522478 7 H 2.175311 3.487690 3.969453 3.463757 2.151579 8 H 2.166767 2.824250 3.384115 2.786158 2.138621 9 H 2.782363 3.339340 2.803970 2.151116 1.098678 10 O 3.761065 4.261701 3.819572 2.456261 1.439777 11 H 4.470530 4.792744 4.053854 2.612027 1.968506 12 H 3.343741 2.798347 2.166404 1.097040 2.144716 13 H 3.941136 3.473057 2.171730 1.095982 2.158660 14 H 2.784679 2.141589 1.098333 2.144606 2.776954 15 C 3.907379 2.540340 1.530072 2.535244 3.899807 16 H 4.224447 2.786789 2.177952 3.491527 4.713242 17 H 4.718933 3.495778 2.179599 2.781955 4.210856 18 H 4.224656 2.813203 2.175219 2.806821 4.220610 19 H 2.160851 1.097566 2.156978 2.801648 3.370395 20 H 2.167289 1.094540 2.165994 3.469740 3.940306 21 H 1.096271 2.158947 2.836480 3.369865 2.808459 22 H 1.093355 2.168859 3.491834 3.931649 3.463864 6 7 8 9 10 6 C 0.000000 7 H 1.093526 0.000000 8 H 1.096249 1.762080 0.000000 9 H 2.144260 2.455219 3.041813 0.000000 10 O 2.389921 2.627568 2.592095 2.070935 0.000000 11 H 3.232901 3.508006 3.484907 2.321489 0.965078 12 H 2.783266 3.775955 2.600444 3.048889 2.661976 13 H 3.465303 4.288216 3.775975 2.469827 2.723455 14 H 3.340619 4.149997 4.017298 2.586899 4.117907 15 C 4.395240 5.435099 4.583790 4.209997 4.990488 16 H 5.024614 6.027257 5.275066 4.901700 5.920977 17 H 5.016895 6.015453 5.260044 4.407877 5.151087 18 H 4.579499 5.667643 4.503032 4.767851 5.144764 19 H 2.825222 3.825674 2.670738 4.026714 4.461906 20 H 3.483748 4.317173 3.823317 4.148137 5.303826 21 H 2.160262 2.475344 3.065985 2.623814 4.110424 22 H 2.162898 2.514060 2.479214 3.779131 4.546432 11 12 13 14 15 11 H 0.000000 12 H 2.906047 0.000000 13 H 2.468183 1.763191 0.000000 14 H 4.257050 3.055241 2.474557 0.000000 15 C 5.072801 2.766723 2.766278 2.140091 0.000000 16 H 6.049401 3.778756 3.766396 2.487671 1.093315 17 H 5.025211 3.104540 2.562915 2.488846 1.093336 18 H 5.284115 2.590000 3.141502 3.061275 1.094470 19 H 5.044012 2.634215 3.800420 3.046852 2.749261 20 H 5.802863 3.800628 4.307179 2.462856 2.773920 21 H 4.714201 4.033618 4.192722 2.629588 4.244148 22 H 5.349592 4.150225 4.971495 3.785229 4.702461 16 17 18 19 20 16 H 0.000000 17 H 1.767521 0.000000 18 H 1.767252 1.767439 0.000000 19 H 3.081670 3.763974 2.573022 0.000000 20 H 2.572141 3.771552 3.153913 1.757479 0.000000 21 H 4.441979 4.940447 4.794513 3.061017 2.467022 22 H 4.896169 5.612785 4.887779 2.471910 2.511222 21 22 21 H 0.000000 22 H 1.753718 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 -0.113337 1.850924 0.184872 2 6 0 1.191267 1.151373 -0.212426 3 6 0 1.267622 -0.283850 0.330023 4 6 0 0.021610 -1.076977 -0.097603 5 6 0 -1.274149 -0.381180 0.316441 6 6 0 -1.343204 1.036534 -0.234249 7 1 0 -2.261910 1.519141 0.110524 8 1 0 -1.397832 0.980855 -1.327719 9 1 0 -1.318126 -0.335628 1.413293 10 8 0 -2.433817 -1.088753 -0.160495 11 1 0 -2.409792 -1.984669 0.197463 12 1 0 0.019446 -1.194964 -1.188277 13 1 0 0.052609 -2.083889 0.334074 14 1 0 1.266362 -0.224786 1.426766 15 6 0 2.555318 -0.988799 -0.101262 16 1 0 3.438011 -0.436361 0.231909 17 1 0 2.614012 -1.997816 0.315659 18 1 0 2.606624 -1.074136 -1.191193 19 1 0 1.269149 1.120912 -1.306802 20 1 0 2.050086 1.727482 0.146107 21 1 0 -0.128714 1.998779 1.271018 22 1 0 -0.160146 2.846958 -0.263626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9843269 1.6006599 1.1214188 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 408.6908242043 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= 1.24D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562426/Gau-4548.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000020 -0.000023 0.000041 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= 6669243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1474 163. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1489 227. Error on total polarization charges = 0.01541 SCF Done: E(RB3LYP) = -350.527199446 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 -0.000044669 -0.000001797 -0.000012946 2 6 0.000016737 -0.000030279 0.000052455 3 6 -0.000034697 -0.000024747 0.000000300 4 6 0.000032961 0.000021084 0.000008270 5 6 -0.000099987 -0.000027731 0.000009529 6 6 0.000032858 0.000005571 0.000027379 7 1 -0.000021928 0.000003403 0.000001477 8 1 -0.000004017 -0.000023798 -0.000014602 9 1 -0.000000144 0.000015537 -0.000010870 10 8 0.000115102 -0.000002239 -0.000022345 11 1 -0.000053187 0.000030053 0.000006448 12 1 0.000002863 -0.000013347 -0.000015746 13 1 -0.000004219 -0.000000845 -0.000003108 14 1 0.000000817 0.000005311 0.000014376 15 6 0.000016858 0.000028001 -0.000050287 16 1 0.000021559 0.000007958 -0.000003327 17 1 -0.000013532 -0.000002220 0.000011196 18 1 0.000011126 -0.000005257 0.000003146 19 1 0.000005400 -0.000002506 -0.000006360 20 1 -0.000003798 0.000025649 -0.000004747 21 1 0.000003293 0.000006754 0.000007461 22 1 0.000020603 -0.000014555 0.000002298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115102 RMS 0.000027040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057456 RMS 0.000012100 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.23D-06 DEPred=-2.11D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-03 DXNew= 8.4853D-01 2.5045D-02 Trust test= 1.05D+00 RLast= 8.35D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00274 0.00467 0.00478 0.00576 0.01353 Eigenvalues --- 0.01854 0.01901 0.03506 0.03678 0.03980 Eigenvalues --- 0.04387 0.04545 0.04695 0.04793 0.04850 Eigenvalues --- 0.05395 0.05435 0.05483 0.05558 0.05983 Eigenvalues --- 0.06355 0.07479 0.08089 0.08105 0.08192 Eigenvalues --- 0.08300 0.08931 0.09068 0.12158 0.13938 Eigenvalues --- 0.14468 0.15710 0.15997 0.16020 0.16190 Eigenvalues --- 0.17069 0.18089 0.20733 0.25642 0.27290 Eigenvalues --- 0.27499 0.28157 0.28876 0.29106 0.29593 Eigenvalues --- 0.31496 0.31780 0.31885 0.31925 0.31957 Eigenvalues --- 0.31980 0.32001 0.32029 0.32044 0.32128 Eigenvalues --- 0.32160 0.32195 0.32965 0.35516 0.58950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.59022924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39361 -0.43133 0.01333 0.02439 Iteration 1 RMS(Cart)= 0.00038238 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89641 0.00002 -0.00005 0.00007 0.00002 2.89643 R2 2.89780 0.00001 -0.00002 0.00006 0.00005 2.89785 R3 2.07165 -0.00001 0.00006 -0.00008 -0.00002 2.07163 R4 2.06614 -0.00002 0.00022 -0.00028 -0.00005 2.06609 R5 2.90302 -0.00002 -0.00013 0.00006 -0.00007 2.90295 R6 2.07410 -0.00001 0.00003 -0.00005 -0.00002 2.07408 R7 2.06838 -0.00002 0.00023 -0.00028 -0.00005 2.06833 R8 2.90579 0.00001 0.00020 -0.00011 0.00009 2.90588 R9 2.07555 -0.00001 0.00008 -0.00010 -0.00002 2.07553 R10 2.89142 -0.00004 0.00019 -0.00033 -0.00014 2.89128 R11 2.88736 -0.00001 -0.00014 0.00001 -0.00013 2.88724 R12 2.07310 -0.00002 0.00002 -0.00008 -0.00006 2.07305 R13 2.07111 -0.00000 0.00014 -0.00015 -0.00001 2.07110 R14 2.87707 -0.00001 -0.00024 0.00019 -0.00004 2.87702 R15 2.07620 -0.00001 0.00011 -0.00016 -0.00005 2.07615 R16 2.72078 0.00006 0.00104 -0.00062 0.00042 2.72120 R17 2.06646 -0.00000 0.00016 -0.00017 -0.00000 2.06646 R18 2.07161 -0.00002 0.00008 -0.00015 -0.00007 2.07154 R19 1.82373 -0.00004 -0.00021 0.00013 -0.00008 1.82366 R20 2.06607 -0.00001 0.00012 -0.00016 -0.00004 2.06603 R21 2.06611 -0.00001 0.00019 -0.00022 -0.00003 2.06607 R22 2.06825 -0.00001 0.00009 -0.00011 -0.00002 2.06823 A1 1.94918 -0.00001 -0.00005 -0.00006 -0.00010 1.94908 A2 1.90743 0.00000 -0.00004 0.00000 -0.00003 1.90740 A3 1.92399 0.00001 0.00005 0.00008 0.00013 1.92412 A4 1.90834 0.00000 -0.00001 -0.00006 -0.00007 1.90827 A5 1.91491 0.00000 -0.00006 0.00015 0.00009 1.91500 A6 1.85766 -0.00000 0.00011 -0.00012 -0.00001 1.85766 A7 1.95755 -0.00001 -0.00005 -0.00007 -0.00012 1.95744 A8 1.90872 -0.00001 -0.00012 0.00004 -0.00008 1.90863 A9 1.92061 0.00000 0.00017 -0.00011 0.00006 1.92067 A10 1.89930 0.00000 -0.00006 0.00004 -0.00002 1.89928 A11 1.91461 0.00001 -0.00007 0.00025 0.00018 1.91479 A12 1.86037 -0.00000 0.00014 -0.00015 -0.00002 1.86035 A13 1.92134 0.00001 -0.00018 0.00018 0.00000 1.92135 A14 1.87790 -0.00000 0.00007 0.00004 0.00011 1.87801 A15 1.95276 0.00001 -0.00004 0.00005 0.00002 1.95277 A16 1.88021 0.00000 -0.00009 0.00016 0.00007 1.88029 A17 1.94543 -0.00002 0.00023 -0.00037 -0.00014 1.94529 A18 1.88305 -0.00000 -0.00001 -0.00004 -0.00005 1.88300 A19 1.95729 0.00000 0.00010 -0.00009 0.00001 1.95730 A20 1.91087 0.00000 -0.00019 0.00014 -0.00006 1.91081 A21 1.91923 -0.00000 -0.00025 0.00021 -0.00003 1.91919 A22 1.89306 -0.00001 0.00013 -0.00020 -0.00007 1.89299 A23 1.91307 0.00000 0.00013 -0.00003 0.00010 1.91317 A24 1.86798 0.00000 0.00008 -0.00004 0.00005 1.86803 A25 1.94389 0.00000 0.00004 0.00010 0.00014 1.94403 A26 1.90007 0.00000 0.00022 -0.00020 0.00002 1.90009 A27 1.94927 -0.00002 0.00019 -0.00034 -0.00014 1.94912 A28 1.89725 -0.00000 -0.00009 0.00016 0.00006 1.89731 A29 1.87683 0.00003 -0.00025 0.00050 0.00025 1.87708 A30 1.89530 -0.00001 -0.00013 -0.00021 -0.00034 1.89496 A31 1.93831 0.00000 -0.00007 0.00005 -0.00002 1.93829 A32 1.93184 -0.00000 -0.00003 -0.00000 -0.00003 1.93181 A33 1.91725 -0.00001 0.00009 -0.00016 -0.00007 1.91718 A34 1.91243 0.00000 -0.00012 0.00025 0.00013 1.91256 A35 1.89205 0.00001 -0.00004 0.00011 0.00007 1.89212 A36 1.87029 -0.00001 0.00017 -0.00026 -0.00008 1.87021 A37 1.88947 0.00002 -0.00018 0.00021 0.00003 1.88950 A38 1.93989 -0.00001 0.00011 -0.00019 -0.00007 1.93981 A39 1.94216 0.00002 0.00012 0.00001 0.00013 1.94230 A40 1.93486 0.00001 -0.00013 0.00020 0.00007 1.93493 A41 1.88260 -0.00001 -0.00008 -0.00006 -0.00013 1.88246 A42 1.88076 0.00000 -0.00004 0.00006 0.00002 1.88078 A43 1.88102 -0.00001 -0.00000 -0.00002 -0.00002 1.88100 D1 -0.95210 -0.00000 -0.00038 0.00000 -0.00038 -0.95248 D2 1.15661 -0.00000 -0.00057 0.00004 -0.00053 1.15608 D3 -3.08860 -0.00001 -0.00038 -0.00019 -0.00057 -3.08917 D4 1.16168 -0.00000 -0.00045 -0.00011 -0.00056 1.16112 D5 -3.01279 -0.00000 -0.00064 -0.00007 -0.00071 -3.01350 D6 -0.97481 -0.00001 -0.00045 -0.00030 -0.00075 -0.97556 D7 -3.08561 0.00000 -0.00031 -0.00021 -0.00051 -3.08612 D8 -0.97689 -0.00000 -0.00049 -0.00017 -0.00067 -0.97756 D9 1.06108 -0.00001 -0.00030 -0.00040 -0.00070 1.06038 D10 0.95262 0.00000 0.00022 -0.00007 0.00015 0.95277 D11 3.08098 0.00001 0.00000 0.00028 0.00028 3.08126 D12 -1.14029 -0.00001 0.00025 -0.00014 0.00012 -1.14017 D13 -1.16064 0.00000 0.00030 0.00001 0.00031 -1.16033 D14 0.96772 0.00001 0.00009 0.00035 0.00044 0.96816 D15 3.02963 -0.00000 0.00034 -0.00006 0.00028 3.02991 D16 3.09134 0.00000 0.00021 0.00010 0.00031 3.09164 D17 -1.06349 0.00001 -0.00001 0.00044 0.00044 -1.06306 D18 0.99842 -0.00000 0.00024 0.00003 0.00027 0.99869 D19 0.94179 0.00000 0.00015 0.00012 0.00026 0.94205 D20 -1.10261 -0.00001 0.00031 -0.00019 0.00011 -1.10250 D21 3.11515 -0.00001 0.00029 -0.00019 0.00010 3.11525 D22 -1.17236 0.00001 0.00037 0.00008 0.00045 -1.17191 D23 3.06643 0.00000 0.00053 -0.00023 0.00030 3.06673 D24 1.00100 -0.00000 0.00052 -0.00023 0.00029 1.00129 D25 3.08168 0.00001 0.00028 0.00011 0.00039 3.08207 D26 1.03729 -0.00000 0.00044 -0.00020 0.00024 1.03752 D27 -1.02814 -0.00001 0.00042 -0.00020 0.00022 -1.02792 D28 -0.95655 -0.00000 0.00006 0.00003 0.00009 -0.95646 D29 1.14560 -0.00000 0.00015 -0.00018 -0.00003 1.14557 D30 -3.08991 -0.00000 -0.00000 -0.00002 -0.00002 -3.08994 D31 1.08641 0.00001 -0.00001 0.00027 0.00026 1.08667 D32 -3.09462 0.00000 0.00009 0.00005 0.00014 -3.09448 D33 -1.04695 0.00000 -0.00007 0.00021 0.00015 -1.04680 D34 -3.13413 -0.00000 0.00006 0.00010 0.00016 -3.13397 D35 -1.03198 -0.00001 0.00016 -0.00011 0.00005 -1.03193 D36 1.01570 -0.00000 0.00000 0.00005 0.00005 1.01575 D37 1.01203 0.00000 0.00001 0.00028 0.00029 1.01231 D38 3.11062 -0.00000 0.00007 0.00008 0.00016 3.11077 D39 -1.07935 0.00000 0.00007 0.00019 0.00026 -1.07909 D40 -3.11127 0.00001 -0.00007 0.00027 0.00020 -3.11107 D41 -1.01268 -0.00000 -0.00001 0.00008 0.00007 -1.01261 D42 1.08054 0.00000 -0.00001 0.00019 0.00018 1.08071 D43 -1.05033 0.00000 -0.00005 0.00023 0.00018 -1.05015 D44 1.04826 -0.00001 0.00001 0.00003 0.00005 1.04831 D45 3.14148 -0.00000 0.00001 0.00014 0.00015 -3.14155 D46 0.98012 -0.00001 -0.00009 -0.00020 -0.00029 0.97982 D47 -1.11160 -0.00001 -0.00014 -0.00033 -0.00047 -1.11207 D48 3.07893 0.00002 -0.00025 0.00028 0.00003 3.07896 D49 -1.13233 -0.00001 0.00000 -0.00019 -0.00018 -1.13252 D50 3.05913 -0.00001 -0.00005 -0.00031 -0.00036 3.05877 D51 0.96648 0.00002 -0.00016 0.00029 0.00014 0.96662 D52 3.11698 -0.00001 -0.00024 -0.00002 -0.00026 3.11672 D53 1.02525 -0.00001 -0.00029 -0.00014 -0.00043 1.02482 D54 -1.06739 0.00002 -0.00040 0.00046 0.00006 -1.06733 D55 -0.96447 0.00000 0.00002 0.00011 0.00013 -0.96434 D56 -3.10410 -0.00000 0.00018 -0.00009 0.00010 -3.10400 D57 1.14338 -0.00000 0.00006 0.00002 0.00008 1.14346 D58 1.12892 0.00000 0.00026 0.00003 0.00028 1.12921 D59 -1.01070 0.00000 0.00042 -0.00017 0.00025 -1.01046 D60 -3.04641 -0.00000 0.00030 -0.00007 0.00023 -3.04618 D61 -3.10548 0.00001 -0.00008 0.00013 0.00006 -3.10542 D62 1.03808 0.00001 0.00008 -0.00007 0.00002 1.03810 D63 -0.99763 0.00000 -0.00004 0.00004 0.00000 -0.99762 D64 1.02362 -0.00003 -0.00097 -0.00112 -0.00209 1.02153 D65 -3.12188 -0.00002 -0.00097 -0.00087 -0.00183 -3.12372 D66 -1.07183 -0.00001 -0.00128 -0.00052 -0.00180 -1.07363 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002700 0.001800 NO RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.288164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002943 0.009519 0.003146 2 6 0 0.000771 -0.015472 1.535662 3 6 0 1.424790 -0.003696 2.111740 4 6 0 2.215280 1.185696 1.541585 5 6 0 2.220200 1.194648 0.013760 6 6 0 0.804368 1.192011 -0.545955 7 1 0 0.842188 1.159836 -1.638350 8 1 0 0.319985 2.134954 -0.266829 9 1 0 2.742660 0.297271 -0.345102 10 8 0 2.891654 2.356237 -0.509173 11 1 0 3.796359 2.359329 -0.173321 12 1 0 1.768641 2.124012 1.893020 13 1 0 3.246237 1.162153 1.912722 14 1 0 1.923676 -0.925317 1.783044 15 6 0 1.420993 0.008649 3.641685 16 1 0 0.884006 -0.855608 4.041688 17 1 0 2.438402 -0.014430 4.041302 18 1 0 0.932678 0.910865 4.022990 19 1 0 -0.541931 0.859826 1.915082 20 1 0 -0.536632 -0.897518 1.897807 21 1 0 0.422399 -0.927316 -0.375286 22 1 0 -1.028802 0.057270 -0.371952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532724 0.000000 3 C 2.546520 1.536175 0.000000 4 C 2.944606 2.519304 1.537728 0.000000 5 C 2.519327 2.950668 2.543663 1.527859 0.000000 6 C 1.533476 2.537106 2.979593 2.519630 1.522455 7 H 2.175312 3.487647 3.969433 3.463818 2.151650 8 H 2.166712 2.824040 3.384081 2.786323 2.138627 9 H 2.782519 3.339616 2.804182 2.151051 1.098650 10 O 3.761415 4.261872 3.819706 2.456268 1.439999 11 H 4.470732 4.792368 4.053361 2.611154 1.968695 12 H 3.343832 2.798296 2.166383 1.097009 2.144584 13 H 3.941093 3.473042 2.171746 1.095978 2.158672 14 H 2.784568 2.141630 1.098323 2.144695 2.777147 15 C 3.907244 2.540265 1.530000 2.535104 3.899636 16 H 4.224328 2.786773 2.177821 3.491379 4.713085 17 H 4.718839 3.495751 2.179618 2.781847 4.210769 18 H 4.224565 2.813068 2.175195 2.806772 4.220446 19 H 2.160793 1.097557 2.156928 2.801412 3.369941 20 H 2.167321 1.094512 2.166070 3.469827 3.940421 21 H 1.096260 2.158923 2.836046 3.369516 2.808234 22 H 1.093328 2.168941 3.491784 3.931799 3.463874 6 7 8 9 10 6 C 0.000000 7 H 1.093523 0.000000 8 H 1.096212 1.761994 0.000000 9 H 2.144266 2.455259 3.041802 0.000000 10 O 2.390301 2.628065 2.592524 2.070859 0.000000 11 H 3.233188 3.508878 3.484863 2.322042 0.965038 12 H 2.783352 3.776046 2.600706 3.048752 2.661882 13 H 3.465358 4.288306 3.776207 2.469693 2.723443 14 H 3.340683 4.150110 4.017345 2.587366 4.118232 15 C 4.395099 5.434980 4.583653 4.210057 4.990354 16 H 5.024495 6.027155 5.274931 4.901801 5.920889 17 H 5.016820 6.015417 5.259993 4.407978 5.150953 18 H 4.579384 5.667534 4.502924 4.767889 5.144626 19 H 2.824813 3.825267 2.670128 4.026592 4.461587 20 H 3.483731 4.317205 3.823000 4.148725 5.304113 21 H 2.160225 2.475431 3.065901 2.623763 4.110579 22 H 2.162967 2.513965 2.479324 3.779186 4.546873 11 12 13 14 15 11 H 0.000000 12 H 2.904614 0.000000 13 H 2.467274 1.763193 0.000000 14 H 4.257137 3.055248 2.474574 0.000000 15 C 5.071719 2.766487 2.766116 2.139983 0.000000 16 H 6.048464 3.778556 3.766163 2.487417 1.093296 17 H 5.024124 3.104292 2.562771 2.488852 1.093319 18 H 5.282778 2.589851 3.141485 3.061209 1.094459 19 H 5.042886 2.633894 3.800214 3.046865 2.749315 20 H 5.802710 3.800520 4.307268 2.463140 2.773904 21 H 4.714492 4.033383 4.192245 2.629111 4.243733 22 H 5.349871 4.150568 4.971565 3.785051 4.702461 16 17 18 19 20 16 H 0.000000 17 H 1.767406 0.000000 18 H 1.767242 1.767403 0.000000 19 H 3.081958 3.763977 2.573004 0.000000 20 H 2.572197 3.771636 3.153652 1.757437 0.000000 21 H 4.441608 4.940028 4.794176 3.060979 2.467302 22 H 4.896162 5.612794 4.887898 2.472178 2.511107 21 22 21 H 0.000000 22 H 1.753683 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 -0.113070 1.850992 0.184949 2 6 0 1.191361 1.151267 -0.212652 3 6 0 1.267607 -0.283822 0.330064 4 6 0 0.021479 -1.076957 -0.097380 5 6 0 -1.274165 -0.380953 0.316431 6 6 0 -1.343069 1.036766 -0.234200 7 1 0 -2.261697 1.519565 0.110503 8 1 0 -1.397670 0.981214 -1.327641 9 1 0 -1.318408 -0.335524 1.413249 10 8 0 -2.433950 -1.088811 -0.160467 11 1 0 -2.408970 -1.985173 0.196200 12 1 0 0.019309 -1.195100 -1.188007 13 1 0 0.052451 -2.083782 0.334490 14 1 0 1.266547 -0.224652 1.426791 15 6 0 2.555055 -0.989032 -0.101279 16 1 0 3.437831 -0.436767 0.231895 17 1 0 2.613718 -1.998031 0.315646 18 1 0 2.606344 -1.074406 -1.191197 19 1 0 1.268741 1.120530 -1.307046 20 1 0 2.050361 1.727403 0.145318 21 1 0 -0.128314 1.998489 1.271135 22 1 0 -0.159825 2.847158 -0.263197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9840595 1.6007437 1.1214233 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 408.6901353595 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= 1.24D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562426/Gau-4548.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000007 -0.000008 0.000038 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= 6669243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1487 1477. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1489 635. Error on total polarization charges = 0.01541 SCF Done: E(RB3LYP) = -350.527199657 A.U. after 7 cycles NFock= 7 Conv=0.18D-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 -0.000005836 -0.000004447 -0.000001803 2 6 0.000012618 -0.000009480 0.000016963 3 6 -0.000006417 0.000002171 0.000004137 4 6 -0.000002128 -0.000005453 0.000011658 5 6 0.000022091 0.000030114 -0.000030462 6 6 0.000024345 0.000016199 0.000012494 7 1 -0.000009474 -0.000000356 -0.000000479 8 1 -0.000010182 -0.000001528 -0.000004259 9 1 -0.000010881 -0.000009569 -0.000010839 10 8 -0.000019974 -0.000051184 -0.000019515 11 1 -0.000019065 0.000011628 0.000020948 12 1 -0.000002089 0.000001212 -0.000001082 13 1 -0.000003244 -0.000000007 -0.000009427 14 1 -0.000000148 0.000004678 0.000001580 15 6 0.000006465 0.000011284 -0.000012181 16 1 0.000006810 0.000001276 0.000006956 17 1 0.000002307 0.000002905 0.000003625 18 1 0.000006077 0.000000583 0.000003247 19 1 -0.000000063 -0.000000054 0.000001227 20 1 0.000000878 0.000006049 0.000001462 21 1 0.000000269 -0.000003821 0.000004513 22 1 0.000007640 -0.000002199 0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051184 RMS 0.000012186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050264 RMS 0.000006679 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.11D-07 DEPred=-1.29D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 4.24D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00273 0.00431 0.00476 0.00567 0.00712 Eigenvalues --- 0.01848 0.01902 0.03507 0.03695 0.04001 Eigenvalues --- 0.04425 0.04595 0.04755 0.04843 0.04927 Eigenvalues --- 0.05401 0.05473 0.05499 0.05553 0.06022 Eigenvalues --- 0.06397 0.07558 0.08040 0.08121 0.08193 Eigenvalues --- 0.08249 0.08888 0.09080 0.12163 0.13749 Eigenvalues --- 0.14498 0.15666 0.15923 0.16028 0.16213 Eigenvalues --- 0.17144 0.18896 0.20835 0.26671 0.27417 Eigenvalues --- 0.27528 0.28445 0.28620 0.29563 0.29880 Eigenvalues --- 0.31610 0.31798 0.31899 0.31916 0.31944 Eigenvalues --- 0.31980 0.31989 0.32025 0.32102 0.32130 Eigenvalues --- 0.32185 0.32300 0.32911 0.41516 0.59130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.59685807D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75290 -0.57003 -0.21402 0.03154 -0.00038 Iteration 1 RMS(Cart)= 0.00035710 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89643 0.00001 -0.00000 0.00005 0.00004 2.89647 R2 2.89785 0.00000 0.00000 0.00003 0.00004 2.89788 R3 2.07163 0.00000 -0.00002 0.00002 0.00001 2.07164 R4 2.06609 -0.00001 0.00001 -0.00004 -0.00003 2.06606 R5 2.90295 -0.00001 -0.00006 -0.00000 -0.00007 2.90288 R6 2.07408 0.00000 -0.00002 0.00002 0.00000 2.07409 R7 2.06833 -0.00001 0.00002 -0.00004 -0.00002 2.06830 R8 2.90588 -0.00001 0.00012 -0.00007 0.00005 2.90594 R9 2.07553 -0.00000 -0.00000 -0.00001 -0.00001 2.07552 R10 2.89128 -0.00000 -0.00006 0.00002 -0.00004 2.89124 R11 2.88724 0.00001 -0.00022 0.00020 -0.00002 2.88721 R12 2.07305 0.00000 -0.00004 0.00003 -0.00001 2.07303 R13 2.07110 -0.00001 0.00002 -0.00004 -0.00001 2.07109 R14 2.87702 -0.00002 -0.00013 0.00000 -0.00012 2.87690 R15 2.07615 0.00001 -0.00002 0.00002 -0.00000 2.07615 R16 2.72120 -0.00005 0.00076 -0.00061 0.00015 2.72135 R17 2.06646 0.00000 0.00003 -0.00001 0.00001 2.06647 R18 2.07154 0.00000 -0.00003 0.00002 -0.00001 2.07153 R19 1.82366 -0.00001 -0.00011 0.00006 -0.00005 1.82360 R20 2.06603 0.00000 -0.00002 0.00003 0.00001 2.06604 R21 2.06607 -0.00000 0.00002 -0.00002 -0.00000 2.06607 R22 2.06823 -0.00000 0.00000 -0.00001 -0.00001 2.06822 A1 1.94908 0.00000 -0.00009 0.00003 -0.00006 1.94902 A2 1.90740 -0.00000 -0.00003 0.00001 -0.00002 1.90738 A3 1.92412 0.00000 0.00013 -0.00004 0.00009 1.92421 A4 1.90827 0.00000 -0.00006 0.00005 -0.00002 1.90825 A5 1.91500 -0.00001 0.00002 -0.00002 0.00000 1.91500 A6 1.85766 0.00000 0.00003 -0.00003 0.00000 1.85766 A7 1.95744 -0.00000 -0.00007 -0.00000 -0.00007 1.95736 A8 1.90863 -0.00000 -0.00011 0.00006 -0.00005 1.90858 A9 1.92067 0.00000 0.00010 -0.00006 0.00003 1.92070 A10 1.89928 0.00000 -0.00004 0.00004 -0.00000 1.89928 A11 1.91479 0.00000 0.00011 -0.00000 0.00011 1.91490 A12 1.86035 -0.00000 0.00002 -0.00003 -0.00001 1.86034 A13 1.92135 -0.00000 -0.00003 0.00001 -0.00002 1.92133 A14 1.87801 -0.00000 0.00012 -0.00009 0.00003 1.87804 A15 1.95277 0.00001 0.00002 0.00003 0.00005 1.95282 A16 1.88029 0.00000 0.00000 0.00001 0.00001 1.88030 A17 1.94529 -0.00000 -0.00008 0.00003 -0.00005 1.94523 A18 1.88300 -0.00000 -0.00003 0.00001 -0.00002 1.88298 A19 1.95730 0.00001 -0.00004 0.00011 0.00007 1.95737 A20 1.91081 -0.00000 -0.00013 0.00008 -0.00005 1.91077 A21 1.91919 -0.00000 -0.00009 0.00004 -0.00005 1.91914 A22 1.89299 -0.00000 0.00005 -0.00006 -0.00001 1.89298 A23 1.91317 -0.00000 0.00016 -0.00016 -0.00000 1.91317 A24 1.86803 0.00000 0.00006 -0.00002 0.00004 1.86808 A25 1.94403 0.00000 0.00016 -0.00014 0.00002 1.94405 A26 1.90009 -0.00000 0.00018 -0.00011 0.00007 1.90017 A27 1.94912 0.00000 -0.00013 0.00006 -0.00006 1.94906 A28 1.89731 -0.00000 0.00013 -0.00012 0.00001 1.89732 A29 1.87708 -0.00001 -0.00002 0.00007 0.00005 1.87713 A30 1.89496 0.00000 -0.00034 0.00025 -0.00009 1.89487 A31 1.93829 -0.00001 -0.00008 -0.00002 -0.00010 1.93819 A32 1.93181 0.00000 -0.00002 0.00001 -0.00001 1.93180 A33 1.91718 -0.00000 -0.00003 0.00000 -0.00003 1.91716 A34 1.91256 0.00000 0.00006 0.00004 0.00009 1.91265 A35 1.89212 0.00001 0.00008 0.00003 0.00011 1.89223 A36 1.87021 -0.00000 0.00001 -0.00007 -0.00006 1.87015 A37 1.88950 -0.00001 -0.00018 0.00010 -0.00008 1.88942 A38 1.93981 0.00000 -0.00007 0.00008 0.00001 1.93982 A39 1.94230 0.00000 0.00015 -0.00008 0.00008 1.94238 A40 1.93493 0.00000 0.00001 0.00005 0.00006 1.93499 A41 1.88246 -0.00001 -0.00011 -0.00000 -0.00011 1.88235 A42 1.88078 -0.00000 0.00001 -0.00002 -0.00000 1.88078 A43 1.88100 -0.00000 -0.00001 -0.00003 -0.00004 1.88096 D1 -0.95248 -0.00000 -0.00030 0.00002 -0.00028 -0.95276 D2 1.15608 -0.00000 -0.00047 0.00011 -0.00037 1.15572 D3 -3.08917 -0.00000 -0.00046 0.00007 -0.00039 -3.08956 D4 1.16112 -0.00000 -0.00046 0.00010 -0.00036 1.16077 D5 -3.01350 0.00000 -0.00063 0.00019 -0.00044 -3.01394 D6 -0.97556 -0.00000 -0.00062 0.00015 -0.00047 -0.97603 D7 -3.08612 0.00000 -0.00036 0.00005 -0.00031 -3.08643 D8 -0.97756 0.00000 -0.00053 0.00014 -0.00040 -0.97795 D9 1.06038 -0.00000 -0.00052 0.00010 -0.00042 1.05995 D10 0.95277 0.00000 0.00015 0.00014 0.00029 0.95307 D11 3.08126 0.00000 0.00015 0.00019 0.00034 3.08160 D12 -1.14017 -0.00000 0.00012 0.00011 0.00024 -1.13994 D13 -1.16033 0.00000 0.00029 0.00008 0.00037 -1.15996 D14 0.96816 0.00000 0.00029 0.00012 0.00041 0.96857 D15 3.02991 -0.00000 0.00026 0.00005 0.00031 3.03023 D16 3.09164 0.00000 0.00027 0.00010 0.00037 3.09201 D17 -1.06306 0.00000 0.00027 0.00014 0.00041 -1.06264 D18 0.99869 -0.00000 0.00025 0.00007 0.00032 0.99901 D19 0.94205 -0.00000 0.00017 -0.00014 0.00003 0.94208 D20 -1.10250 -0.00000 0.00012 -0.00011 0.00001 -1.10249 D21 3.11525 -0.00000 0.00006 -0.00008 -0.00002 3.11523 D22 -1.17191 -0.00000 0.00039 -0.00024 0.00014 -1.17176 D23 3.06673 0.00000 0.00033 -0.00021 0.00012 3.06685 D24 1.00129 -0.00000 0.00028 -0.00018 0.00009 1.00139 D25 3.08207 -0.00000 0.00033 -0.00023 0.00010 3.08217 D26 1.03752 0.00000 0.00027 -0.00020 0.00008 1.03760 D27 -1.02792 -0.00000 0.00022 -0.00017 0.00005 -1.02787 D28 -0.95646 0.00000 0.00008 0.00005 0.00013 -0.95633 D29 1.14557 0.00000 0.00002 0.00011 0.00013 1.14570 D30 -3.08994 0.00000 -0.00003 0.00015 0.00012 -3.08981 D31 1.08667 -0.00000 0.00021 -0.00004 0.00017 1.08684 D32 -3.09448 0.00000 0.00015 0.00001 0.00016 -3.09432 D33 -1.04680 0.00000 0.00010 0.00006 0.00016 -1.04665 D34 -3.13397 -0.00000 0.00013 -0.00001 0.00012 -3.13385 D35 -1.03193 -0.00000 0.00007 0.00005 0.00012 -1.03181 D36 1.01575 -0.00000 0.00002 0.00009 0.00011 1.01586 D37 1.01231 0.00000 0.00026 -0.00008 0.00017 1.01249 D38 3.11077 0.00000 0.00018 -0.00009 0.00009 3.11086 D39 -1.07909 0.00000 0.00028 -0.00015 0.00014 -1.07895 D40 -3.11107 0.00000 0.00018 -0.00003 0.00014 -3.11093 D41 -1.01261 -0.00000 0.00010 -0.00004 0.00006 -1.01255 D42 1.08071 -0.00000 0.00020 -0.00009 0.00011 1.08082 D43 -1.05015 0.00000 0.00011 0.00000 0.00012 -1.05003 D44 1.04831 -0.00000 0.00004 -0.00000 0.00004 1.04834 D45 -3.14155 -0.00000 0.00014 -0.00006 0.00008 -3.14147 D46 0.97982 0.00000 -0.00011 0.00003 -0.00008 0.97974 D47 -1.11207 0.00000 -0.00050 0.00034 -0.00016 -1.11223 D48 3.07896 -0.00000 -0.00011 0.00006 -0.00005 3.07891 D49 -1.13252 0.00000 0.00004 -0.00010 -0.00006 -1.13257 D50 3.05877 0.00000 -0.00034 0.00021 -0.00013 3.05864 D51 0.96662 -0.00000 0.00004 -0.00007 -0.00003 0.96660 D52 3.11672 0.00000 -0.00015 0.00005 -0.00010 3.11662 D53 1.02482 0.00000 -0.00053 0.00036 -0.00018 1.02465 D54 -1.06733 -0.00000 -0.00015 0.00008 -0.00007 -1.06740 D55 -0.96434 0.00000 -0.00003 -0.00007 -0.00010 -0.96443 D56 -3.10400 0.00000 0.00002 -0.00010 -0.00008 -3.10408 D57 1.14346 -0.00000 -0.00007 -0.00005 -0.00012 1.14334 D58 1.12921 0.00000 0.00038 -0.00037 0.00001 1.12922 D59 -1.01046 0.00000 0.00043 -0.00040 0.00003 -1.01043 D60 -3.04618 -0.00000 0.00034 -0.00036 -0.00001 -3.04619 D61 -3.10542 0.00000 0.00004 -0.00010 -0.00006 -3.10548 D62 1.03810 0.00000 0.00009 -0.00013 -0.00004 1.03805 D63 -0.99762 0.00000 0.00000 -0.00009 -0.00009 -0.99771 D64 1.02153 -0.00002 -0.00199 -0.00030 -0.00230 1.01924 D65 -3.12372 -0.00002 -0.00188 -0.00040 -0.00228 -3.12600 D66 -1.07363 -0.00002 -0.00192 -0.00037 -0.00229 -1.07592 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002793 0.001800 NO RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-7.789932D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002898 0.009433 0.003130 2 6 0 0.000741 -0.015386 1.535672 3 6 0 1.424744 -0.003776 2.111698 4 6 0 2.215387 1.185478 1.541393 5 6 0 2.220149 1.194475 0.013581 6 6 0 0.804329 1.191998 -0.545988 7 1 0 0.841950 1.159933 -1.638399 8 1 0 0.319923 2.134887 -0.266745 9 1 0 2.742534 0.297118 -0.345437 10 8 0 2.891755 2.356085 -0.509330 11 1 0 3.795819 2.360080 -0.171843 12 1 0 1.768932 2.123851 1.892890 13 1 0 3.246371 1.161714 1.912418 14 1 0 1.923500 -0.925498 1.783108 15 6 0 1.421065 0.008771 3.641619 16 1 0 0.884113 -0.855438 4.041786 17 1 0 2.438472 -0.014335 4.041239 18 1 0 0.932821 0.911031 4.022903 19 1 0 -0.541773 0.860107 1.914915 20 1 0 -0.536908 -0.897224 1.897923 21 1 0 0.422648 -0.927374 -0.375154 22 1 0 -1.028697 0.056987 -0.372114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532747 0.000000 3 C 2.546448 1.536140 0.000000 4 C 2.944508 2.519279 1.537755 0.000000 5 C 2.519201 2.950644 2.543732 1.527846 0.000000 6 C 1.533495 2.537092 2.979611 2.519581 1.522390 7 H 2.175325 3.487655 3.969521 3.463822 2.151665 8 H 2.166703 2.823873 3.384006 2.786309 2.138648 9 H 2.782384 3.339710 2.804393 2.151092 1.098649 10 O 3.761437 4.261909 3.819797 2.456269 1.440078 11 H 4.470616 4.791770 4.052699 2.610102 1.968692 12 H 3.343851 2.798293 2.166365 1.097002 2.144560 13 H 3.940925 3.472984 2.171729 1.095972 2.158655 14 H 2.784498 2.141618 1.098317 2.144725 2.777322 15 C 3.907208 2.540259 1.529977 2.535061 3.899627 16 H 4.224397 2.786869 2.177808 3.491360 4.713128 17 H 4.718812 3.495769 2.179653 2.781825 4.210810 18 H 4.224574 2.813066 2.175216 2.806811 4.220453 19 H 2.160777 1.097559 2.156897 2.801306 3.369732 20 H 2.167356 1.094500 2.166109 3.469854 3.940472 21 H 1.096265 2.158931 2.835782 3.369156 2.807912 22 H 1.093312 2.169015 3.491759 3.931803 3.463761 6 7 8 9 10 6 C 0.000000 7 H 1.093529 0.000000 8 H 1.096205 1.761955 0.000000 9 H 2.144218 2.455284 3.041814 0.000000 10 O 2.390354 2.628170 2.592700 2.070862 0.000000 11 H 3.233174 3.509484 3.484475 2.322790 0.965010 12 H 2.783332 3.776035 2.600725 3.048764 2.661827 13 H 3.465292 4.288304 3.776230 2.469674 2.723442 14 H 3.340811 4.150360 4.017376 2.587723 4.118443 15 C 4.395047 5.434992 4.583469 4.210230 4.990309 16 H 5.024542 6.027272 5.274826 4.902024 5.920908 17 H 5.016803 6.015487 5.259860 4.408218 5.150925 18 H 4.579325 5.667500 4.502727 4.768055 5.144583 19 H 2.824568 3.825001 2.669687 4.026515 4.461393 20 H 3.483742 4.317258 3.822779 4.148959 5.304207 21 H 2.160232 2.475572 3.065902 2.623383 4.110425 22 H 2.162976 2.513820 2.479425 3.778963 4.546935 11 12 13 14 15 11 H 0.000000 12 H 2.902963 0.000000 13 H 2.466195 1.763211 0.000000 14 H 4.257045 3.055237 2.474503 0.000000 15 C 5.070562 2.766338 2.766072 2.139944 0.000000 16 H 6.047500 3.778468 3.766082 2.487340 1.093301 17 H 5.022977 3.104114 2.562747 2.488890 1.093319 18 H 5.281325 2.589782 3.141577 3.061203 1.094456 19 H 5.041744 2.633798 3.800133 3.046856 2.749366 20 H 5.802282 3.800502 4.307278 2.463248 2.773980 21 H 4.714549 4.033173 4.191741 2.628812 4.243544 22 H 5.349794 4.150771 4.971490 3.784934 4.702522 16 17 18 19 20 16 H 0.000000 17 H 1.767339 0.000000 18 H 1.767241 1.767377 0.000000 19 H 3.082179 3.764009 2.573059 0.000000 20 H 2.572391 3.771762 3.153638 1.757420 0.000000 21 H 4.441563 4.939810 4.794050 3.060983 2.467496 22 H 4.896312 5.612845 4.888058 2.472367 2.511064 21 22 21 H 0.000000 22 H 1.753676 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 -0.113099 1.850957 0.185008 2 6 0 1.191333 1.151276 -0.212759 3 6 0 1.267657 -0.283723 0.330082 4 6 0 0.021461 -1.076908 -0.097169 5 6 0 -1.274184 -0.380851 0.316502 6 6 0 -1.343081 1.036741 -0.234278 7 1 0 -2.261743 1.519633 0.110225 8 1 0 -1.397526 0.981183 -1.327719 9 1 0 -1.318572 -0.335312 1.413309 10 8 0 -2.433965 -1.088889 -0.160378 11 1 0 -2.407806 -1.985790 0.194768 12 1 0 0.019294 -1.195237 -1.187769 13 1 0 0.052459 -2.083634 0.334915 14 1 0 1.266742 -0.224475 1.426800 15 6 0 2.554996 -0.989034 -0.101340 16 1 0 3.437850 -0.436859 0.231794 17 1 0 2.613703 -1.998027 0.315593 18 1 0 2.606256 -1.074456 -1.191253 19 1 0 1.268448 1.120417 -1.307171 20 1 0 2.050368 1.727521 0.144914 21 1 0 -0.128319 1.998194 1.271233 22 1 0 -0.159932 2.847211 -0.262896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9840526 1.6007724 1.1214416 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 408.6921098341 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= 1.24D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562426/Gau-4548.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000009 -0.000004 -0.000010 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= 6660300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1447 168. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1484 634. Error on total polarization charges = 0.01541 SCF Done: E(RB3LYP) = -350.527199742 A.U. after 6 cycles NFock= 6 Conv=0.36D-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 0.000006129 -0.000004328 0.000002307 2 6 -0.000001700 0.000005379 -0.000007164 3 6 0.000014543 0.000010935 0.000002673 4 6 -0.000010243 -0.000018567 0.000014178 5 6 0.000063416 0.000068618 -0.000038066 6 6 -0.000007405 0.000002872 -0.000002581 7 1 -0.000002737 -0.000004129 0.000002033 8 1 -0.000006199 0.000002139 0.000001617 9 1 -0.000011947 -0.000013452 -0.000004103 10 8 -0.000069679 -0.000075581 -0.000010652 11 1 0.000013635 0.000010317 0.000022151 12 1 -0.000000797 0.000005381 0.000000269 13 1 0.000000427 0.000003267 -0.000006917 14 1 0.000000298 0.000003317 -0.000002239 15 6 0.000002658 -0.000000752 0.000011712 16 1 0.000001650 0.000004431 0.000003425 17 1 0.000007258 0.000006211 -0.000004817 18 1 0.000003317 0.000002725 -0.000000247 19 1 -0.000001486 -0.000002038 0.000003301 20 1 0.000004521 -0.000003586 0.000004359 21 1 -0.000003504 -0.000003214 0.000003699 22 1 -0.000002155 0.000000055 0.000005062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075581 RMS 0.000018995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082593 RMS 0.000008397 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 1 2 3 4 5 6 7 DE= -8.51D-08 DEPred=-7.79D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.34D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00273 0.00324 0.00474 0.00523 0.00590 Eigenvalues --- 0.01864 0.01908 0.03505 0.03700 0.04026 Eigenvalues --- 0.04441 0.04554 0.04749 0.04854 0.04904 Eigenvalues --- 0.05379 0.05473 0.05498 0.05609 0.06083 Eigenvalues --- 0.06399 0.07589 0.08045 0.08114 0.08195 Eigenvalues --- 0.08367 0.08925 0.09079 0.12152 0.13730 Eigenvalues --- 0.14530 0.15732 0.16038 0.16111 0.16445 Eigenvalues --- 0.17249 0.19189 0.20964 0.26554 0.27486 Eigenvalues --- 0.27624 0.28183 0.29270 0.29543 0.29916 Eigenvalues --- 0.31628 0.31781 0.31883 0.31924 0.31957 Eigenvalues --- 0.31985 0.31991 0.32025 0.32104 0.32133 Eigenvalues --- 0.32181 0.32341 0.32919 0.41181 0.62406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.24580456D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.19655 -1.19655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00041452 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89647 -0.00000 0.00005 -0.00002 0.00003 2.89651 R2 2.89788 -0.00000 0.00004 -0.00002 0.00002 2.89791 R3 2.07164 -0.00000 0.00001 -0.00001 0.00000 2.07164 R4 2.06606 0.00000 -0.00004 0.00002 -0.00002 2.06604 R5 2.90288 0.00000 -0.00008 0.00005 -0.00003 2.90285 R6 2.07409 0.00000 0.00001 -0.00000 0.00000 2.07409 R7 2.06830 0.00000 -0.00003 0.00002 -0.00001 2.06829 R8 2.90594 -0.00001 0.00006 -0.00007 -0.00001 2.90593 R9 2.07552 -0.00000 -0.00001 0.00000 -0.00001 2.07551 R10 2.89124 0.00001 -0.00005 0.00002 -0.00003 2.89120 R11 2.88721 0.00001 -0.00003 0.00006 0.00003 2.88724 R12 2.07303 0.00000 -0.00002 0.00001 -0.00000 2.07303 R13 2.07109 -0.00000 -0.00001 0.00001 -0.00000 2.07109 R14 2.87690 0.00000 -0.00015 0.00008 -0.00007 2.87683 R15 2.07615 0.00001 -0.00000 0.00002 0.00002 2.07617 R16 2.72135 -0.00008 0.00018 -0.00026 -0.00008 2.72127 R17 2.06647 -0.00000 0.00001 -0.00000 0.00001 2.06648 R18 2.07153 0.00001 -0.00001 0.00001 -0.00000 2.07153 R19 1.82360 0.00003 -0.00006 0.00006 -0.00001 1.82360 R20 2.06604 0.00000 0.00001 -0.00001 0.00000 2.06604 R21 2.06607 0.00000 -0.00000 0.00001 0.00001 2.06608 R22 2.06822 -0.00000 -0.00001 0.00000 -0.00001 2.06822 A1 1.94902 0.00000 -0.00007 0.00004 -0.00003 1.94899 A2 1.90738 -0.00000 -0.00003 0.00000 -0.00002 1.90735 A3 1.92421 -0.00000 0.00011 -0.00006 0.00005 1.92426 A4 1.90825 0.00000 -0.00002 0.00001 -0.00001 1.90825 A5 1.91500 -0.00000 0.00001 -0.00000 0.00000 1.91500 A6 1.85766 0.00000 0.00000 0.00000 0.00001 1.85767 A7 1.95736 0.00000 -0.00009 0.00006 -0.00003 1.95734 A8 1.90858 -0.00000 -0.00006 0.00002 -0.00004 1.90854 A9 1.92070 -0.00000 0.00004 -0.00004 0.00000 1.92070 A10 1.89928 0.00000 -0.00000 0.00003 0.00002 1.89931 A11 1.91490 -0.00000 0.00013 -0.00007 0.00006 1.91495 A12 1.86034 0.00000 -0.00002 0.00000 -0.00001 1.86032 A13 1.92133 -0.00000 -0.00003 0.00002 -0.00001 1.92132 A14 1.87804 -0.00000 0.00004 -0.00003 0.00001 1.87805 A15 1.95282 0.00000 0.00006 0.00000 0.00006 1.95289 A16 1.88030 -0.00000 0.00002 -0.00002 -0.00001 1.88029 A17 1.94523 0.00000 -0.00006 0.00002 -0.00005 1.94519 A18 1.88298 0.00000 -0.00002 0.00001 -0.00001 1.88297 A19 1.95737 0.00000 0.00008 -0.00003 0.00005 1.95742 A20 1.91077 -0.00000 -0.00006 0.00004 -0.00001 1.91075 A21 1.91914 0.00000 -0.00006 0.00003 -0.00003 1.91912 A22 1.89298 0.00000 -0.00001 -0.00000 -0.00001 1.89297 A23 1.91317 -0.00000 -0.00000 -0.00002 -0.00002 1.91314 A24 1.86808 -0.00000 0.00005 -0.00002 0.00003 1.86811 A25 1.94405 -0.00000 0.00002 -0.00005 -0.00003 1.94401 A26 1.90017 -0.00000 0.00009 -0.00009 -0.00001 1.90016 A27 1.94906 0.00001 -0.00008 0.00007 -0.00001 1.94905 A28 1.89732 0.00000 0.00002 -0.00005 -0.00003 1.89729 A29 1.87713 -0.00001 0.00006 0.00000 0.00006 1.87720 A30 1.89487 0.00001 -0.00011 0.00013 0.00002 1.89490 A31 1.93819 -0.00000 -0.00012 0.00004 -0.00008 1.93811 A32 1.93180 0.00000 -0.00001 -0.00000 -0.00002 1.93178 A33 1.91716 0.00000 -0.00003 -0.00000 -0.00003 1.91712 A34 1.91265 0.00000 0.00011 -0.00003 0.00008 1.91274 A35 1.89223 0.00000 0.00013 -0.00004 0.00010 1.89233 A36 1.87015 -0.00000 -0.00007 0.00003 -0.00005 1.87010 A37 1.88942 -0.00000 -0.00009 0.00009 0.00000 1.88943 A38 1.93982 0.00000 0.00001 0.00000 0.00001 1.93983 A39 1.94238 -0.00001 0.00009 -0.00006 0.00004 1.94241 A40 1.93499 -0.00000 0.00007 -0.00003 0.00004 1.93504 A41 1.88235 0.00000 -0.00013 0.00007 -0.00006 1.88229 A42 1.88078 -0.00000 -0.00001 -0.00000 -0.00001 1.88076 A43 1.88096 0.00000 -0.00004 0.00002 -0.00002 1.88094 D1 -0.95276 -0.00000 -0.00034 0.00021 -0.00012 -0.95289 D2 1.15572 0.00000 -0.00044 0.00030 -0.00014 1.15558 D3 -3.08956 0.00000 -0.00047 0.00029 -0.00018 -3.08974 D4 1.16077 0.00000 -0.00043 0.00026 -0.00017 1.16060 D5 -3.01394 0.00000 -0.00053 0.00034 -0.00018 -3.01412 D6 -0.97603 0.00000 -0.00056 0.00033 -0.00023 -0.97625 D7 -3.08643 0.00000 -0.00037 0.00023 -0.00014 -3.08658 D8 -0.97795 0.00000 -0.00047 0.00031 -0.00016 -0.97811 D9 1.05995 0.00000 -0.00051 0.00031 -0.00020 1.05975 D10 0.95307 0.00000 0.00035 -0.00014 0.00021 0.95328 D11 3.08160 -0.00000 0.00040 -0.00015 0.00025 3.08185 D12 -1.13994 0.00000 0.00028 -0.00012 0.00016 -1.13978 D13 -1.15996 0.00000 0.00044 -0.00018 0.00026 -1.15969 D14 0.96857 -0.00000 0.00049 -0.00019 0.00030 0.96888 D15 3.03023 0.00000 0.00038 -0.00016 0.00022 3.03044 D16 3.09201 -0.00000 0.00045 -0.00019 0.00026 3.09227 D17 -1.06264 -0.00000 0.00050 -0.00020 0.00030 -1.06234 D18 0.99901 -0.00000 0.00038 -0.00017 0.00021 0.99922 D19 0.94208 -0.00000 0.00004 -0.00008 -0.00004 0.94204 D20 -1.10249 0.00000 0.00001 -0.00005 -0.00004 -1.10253 D21 3.11523 0.00000 -0.00002 -0.00005 -0.00007 3.11516 D22 -1.17176 -0.00000 0.00017 -0.00016 0.00001 -1.17175 D23 3.06685 0.00000 0.00014 -0.00013 0.00001 3.06686 D24 1.00139 -0.00000 0.00011 -0.00013 -0.00001 1.00137 D25 3.08217 -0.00000 0.00012 -0.00014 -0.00002 3.08215 D26 1.03760 0.00000 0.00009 -0.00010 -0.00001 1.03758 D27 -1.02787 -0.00000 0.00006 -0.00010 -0.00004 -1.02791 D28 -0.95633 0.00000 0.00016 -0.00008 0.00008 -0.95625 D29 1.14570 0.00000 0.00015 -0.00007 0.00008 1.14578 D30 -3.08981 0.00000 0.00015 -0.00005 0.00010 -3.08972 D31 1.08684 -0.00000 0.00020 -0.00012 0.00008 1.08692 D32 -3.09432 -0.00000 0.00020 -0.00011 0.00009 -3.09423 D33 -1.04665 -0.00000 0.00019 -0.00009 0.00010 -1.04654 D34 -3.13385 -0.00000 0.00015 -0.00011 0.00004 -3.13381 D35 -1.03181 0.00000 0.00014 -0.00010 0.00004 -1.03177 D36 1.01586 0.00000 0.00014 -0.00008 0.00006 1.01592 D37 1.01249 -0.00000 0.00021 -0.00012 0.00009 1.01258 D38 3.11086 0.00000 0.00011 -0.00007 0.00004 3.11090 D39 -1.07895 -0.00000 0.00016 -0.00010 0.00007 -1.07888 D40 -3.11093 -0.00000 0.00017 -0.00009 0.00009 -3.11084 D41 -1.01255 0.00000 0.00007 -0.00003 0.00004 -1.01251 D42 1.08082 -0.00000 0.00013 -0.00006 0.00007 1.08089 D43 -1.05003 -0.00000 0.00014 -0.00010 0.00005 -1.04999 D44 1.04834 0.00000 0.00004 -0.00004 -0.00000 1.04834 D45 -3.14147 -0.00000 0.00010 -0.00007 0.00002 -3.14145 D46 0.97974 0.00000 -0.00010 0.00012 0.00002 0.97976 D47 -1.11223 0.00000 -0.00019 0.00028 0.00009 -1.11214 D48 3.07891 -0.00001 -0.00006 0.00013 0.00007 3.07898 D49 -1.13257 0.00000 -0.00007 0.00009 0.00002 -1.13255 D50 3.05864 0.00000 -0.00016 0.00025 0.00009 3.05873 D51 0.96660 -0.00001 -0.00003 0.00010 0.00007 0.96667 D52 3.11662 0.00000 -0.00012 0.00013 0.00000 3.11662 D53 1.02465 0.00000 -0.00021 0.00028 0.00007 1.02472 D54 -1.06740 -0.00001 -0.00008 0.00014 0.00005 -1.06735 D55 -0.96443 0.00000 -0.00012 -0.00002 -0.00013 -0.96457 D56 -3.10408 0.00000 -0.00009 -0.00002 -0.00012 -3.10420 D57 1.14334 0.00000 -0.00014 -0.00002 -0.00016 1.14318 D58 1.12922 -0.00000 0.00001 -0.00020 -0.00018 1.12903 D59 -1.01043 -0.00000 0.00004 -0.00020 -0.00017 -1.01059 D60 -3.04619 -0.00000 -0.00002 -0.00020 -0.00021 -3.04640 D61 -3.10548 -0.00000 -0.00007 -0.00007 -0.00014 -3.10562 D62 1.03805 0.00000 -0.00005 -0.00007 -0.00012 1.03793 D63 -0.99771 -0.00000 -0.00010 -0.00007 -0.00017 -0.99788 D64 1.01924 -0.00001 -0.00275 -0.00029 -0.00304 1.01619 D65 -3.12600 -0.00001 -0.00273 -0.00032 -0.00305 -3.12905 D66 -1.07592 -0.00002 -0.00274 -0.00031 -0.00304 -1.07897 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003594 0.001800 NO RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-6.229080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002905 0.009398 0.003094 2 6 0 0.000729 -0.015331 1.535656 3 6 0 1.424732 -0.003817 2.111642 4 6 0 2.215477 1.185294 1.541194 5 6 0 2.220146 1.194251 0.013365 6 6 0 0.804304 1.191977 -0.546054 7 1 0 0.841725 1.159998 -1.638480 8 1 0 0.319926 2.134847 -0.266697 9 1 0 2.742316 0.296757 -0.345660 10 8 0 2.891936 2.355680 -0.509585 11 1 0 3.795180 2.360977 -0.169941 12 1 0 1.769167 2.123737 1.892680 13 1 0 3.246489 1.161383 1.912130 14 1 0 1.923389 -0.925616 1.783137 15 6 0 1.421185 0.008919 3.641544 16 1 0 0.884243 -0.855223 4.041874 17 1 0 2.438612 -0.014215 4.041119 18 1 0 0.933029 0.911234 4.022803 19 1 0 -0.541700 0.860258 1.914803 20 1 0 -0.537050 -0.897060 1.897958 21 1 0 0.422719 -0.927408 -0.375107 22 1 0 -1.028675 0.056877 -0.372207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532766 0.000000 3 C 2.546428 1.536124 0.000000 4 C 2.944435 2.519254 1.537749 0.000000 5 C 2.519114 2.950639 2.543780 1.527862 0.000000 6 C 1.533507 2.537093 2.979631 2.519535 1.522354 7 H 2.175326 3.487666 3.969606 3.463835 2.151699 8 H 2.166689 2.823762 3.383929 2.786258 2.138689 9 H 2.782165 3.339618 2.804408 2.151110 1.098661 10 O 3.761380 4.261899 3.819783 2.456236 1.440034 11 H 4.470493 4.791008 4.051777 2.608769 1.968650 12 H 3.343831 2.798294 2.166349 1.097001 2.144563 13 H 3.940818 3.472945 2.171704 1.095971 2.158650 14 H 2.784495 2.141609 1.098311 2.144712 2.777407 15 C 3.907218 2.540285 1.529959 2.535001 3.899619 16 H 4.224493 2.786959 2.177801 3.491317 4.713158 17 H 4.718814 3.495800 2.179666 2.781768 4.210809 18 H 4.224611 2.813113 2.175230 2.806807 4.220469 19 H 2.160762 1.097560 2.156902 2.801295 3.369689 20 H 2.167368 1.094493 2.166133 3.469853 3.940482 21 H 1.096265 2.158929 2.835660 3.368931 2.807683 22 H 1.093302 2.169062 3.491761 3.931786 3.463685 6 7 8 9 10 6 C 0.000000 7 H 1.093534 0.000000 8 H 1.096205 1.761928 0.000000 9 H 2.144171 2.455364 3.041838 0.000000 10 O 2.390343 2.628197 2.592874 2.070850 0.000000 11 H 3.233165 3.510249 3.483946 2.323877 0.965006 12 H 2.783264 3.775981 2.600641 3.048777 2.661820 13 H 3.465238 4.288324 3.776200 2.469693 2.723372 14 H 3.340910 4.150571 4.017380 2.587782 4.118441 15 C 4.395014 5.435017 4.583306 4.210230 4.990217 16 H 5.024590 6.027382 5.274728 4.902035 5.920854 17 H 5.016773 6.015535 5.259712 4.408262 5.150807 18 H 4.579283 5.667481 4.502547 4.768078 5.144539 19 H 2.824460 3.824856 2.669441 4.026411 4.461367 20 H 3.483748 4.317279 3.822643 4.148887 5.304199 21 H 2.160237 2.475669 3.065897 2.622971 4.110204 22 H 2.162981 2.513706 2.479479 3.778706 4.546928 11 12 13 14 15 11 H 0.000000 12 H 2.900934 0.000000 13 H 2.464773 1.763231 0.000000 14 H 4.256736 3.055215 2.474429 0.000000 15 C 5.069067 2.766238 2.766005 2.139916 0.000000 16 H 6.046228 3.778402 3.765995 2.487302 1.093303 17 H 5.021437 3.103994 2.562672 2.488893 1.093322 18 H 5.279466 2.589732 3.141594 3.061198 1.094453 19 H 5.040519 2.633814 3.800140 3.046859 2.749424 20 H 5.801657 3.800510 4.307268 2.463283 2.774090 21 H 4.714770 4.033022 4.191441 2.628694 4.243481 22 H 5.349706 4.150848 4.971434 3.784902 4.702586 16 17 18 19 20 16 H 0.000000 17 H 1.767303 0.000000 18 H 1.767234 1.767363 0.000000 19 H 3.082308 3.764065 2.573148 0.000000 20 H 2.572587 3.771886 3.153732 1.757405 0.000000 21 H 4.441614 4.939716 4.794020 3.060970 2.467570 22 H 4.896457 5.612894 4.888182 2.472444 2.511043 21 22 21 H 0.000000 22 H 1.753673 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 -0.113214 1.850941 0.185017 2 6 0 1.191269 1.151337 -0.212791 3 6 0 1.267681 -0.283626 0.330087 4 6 0 0.021482 -1.076855 -0.097053 5 6 0 -1.274205 -0.380814 0.316568 6 6 0 -1.343140 1.036673 -0.234378 7 1 0 -2.261850 1.519625 0.109930 8 1 0 -1.397427 0.981087 -1.327825 9 1 0 -1.318538 -0.335096 1.413382 10 8 0 -2.433913 -1.088990 -0.160149 11 1 0 -2.406241 -1.986672 0.192891 12 1 0 0.019299 -1.195279 -1.187640 13 1 0 0.052516 -2.083528 0.335151 14 1 0 1.266838 -0.224354 1.426798 15 6 0 2.554956 -0.988988 -0.101381 16 1 0 3.437856 -0.436866 0.231727 17 1 0 2.613685 -1.997979 0.315561 18 1 0 2.606208 -1.074442 -1.191288 19 1 0 1.268293 1.120469 -1.307210 20 1 0 2.050272 1.727678 0.144782 21 1 0 -0.128455 1.998031 1.271263 22 1 0 -0.160121 2.847238 -0.262757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9840242 1.6008397 1.1214691 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 408.6959237859 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= 1.24D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562426/Gau-4548.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000005 -0.000002 -0.000026 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= 6660300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1480 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1416 307. Error on total polarization charges = 0.01541 SCF Done: E(RB3LYP) = -350.527199796 A.U. after 7 cycles NFock= 7 Conv=0.29D-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 0.000016569 -0.000005281 0.000005910 2 6 -0.000013073 0.000013373 -0.000020874 3 6 0.000024703 0.000013258 -0.000000304 4 6 -0.000011395 -0.000017767 0.000001994 5 6 0.000065074 0.000059261 -0.000016465 6 6 -0.000032327 -0.000006147 -0.000011814 7 1 0.000003244 -0.000006834 0.000003122 8 1 0.000000391 0.000003683 0.000005130 9 1 -0.000009233 -0.000010839 -0.000000616 10 8 -0.000072367 -0.000055811 -0.000013213 11 1 0.000025219 0.000005268 0.000014448 12 1 0.000000795 0.000007156 0.000001750 13 1 0.000002091 0.000004995 -0.000004025 14 1 0.000000476 0.000000830 -0.000004230 15 6 -0.000001153 -0.000009412 0.000028074 16 1 -0.000001368 0.000005280 0.000001579 17 1 0.000008302 0.000007885 -0.000010270 18 1 0.000001494 0.000004929 -0.000002736 19 1 -0.000000319 -0.000002081 0.000006139 20 1 0.000006923 -0.000008803 0.000007050 21 1 -0.000005650 -0.000003883 0.000001531 22 1 -0.000008397 0.000000942 0.000007819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072367 RMS 0.000018670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062845 RMS 0.000007621 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 1 2 3 4 5 6 7 8 DE= -5.39D-08 DEPred=-6.23D-08 R= 8.66D-01 Trust test= 8.66D-01 RLast= 5.39D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00275 0.00473 0.00519 0.00596 Eigenvalues --- 0.01885 0.01912 0.03507 0.03689 0.04045 Eigenvalues --- 0.04428 0.04495 0.04751 0.04877 0.04887 Eigenvalues --- 0.05384 0.05466 0.05495 0.05612 0.06037 Eigenvalues --- 0.06402 0.07592 0.08088 0.08118 0.08195 Eigenvalues --- 0.08520 0.09031 0.09115 0.12206 0.13990 Eigenvalues --- 0.14578 0.15671 0.16036 0.16132 0.16638 Eigenvalues --- 0.17329 0.19574 0.20919 0.25928 0.27464 Eigenvalues --- 0.27588 0.28264 0.29474 0.29894 0.30123 Eigenvalues --- 0.31614 0.31790 0.31877 0.31928 0.31976 Eigenvalues --- 0.31986 0.32026 0.32077 0.32131 0.32170 Eigenvalues --- 0.32195 0.32397 0.33463 0.37032 0.62102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.83831494D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.64164 -0.64164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025706 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89651 -0.00001 0.00002 -0.00002 0.00000 2.89651 R2 2.89791 -0.00001 0.00001 -0.00002 -0.00001 2.89790 R3 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 R4 2.06604 0.00001 -0.00001 0.00001 -0.00001 2.06604 R5 2.90285 0.00001 -0.00002 0.00003 0.00001 2.90287 R6 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07408 R7 2.06829 0.00001 -0.00001 0.00001 -0.00000 2.06829 R8 2.90593 -0.00001 -0.00001 -0.00003 -0.00003 2.90589 R9 2.07551 0.00000 -0.00001 0.00000 -0.00000 2.07550 R10 2.89120 0.00001 -0.00002 0.00002 0.00000 2.89121 R11 2.88724 0.00001 0.00002 0.00001 0.00003 2.88727 R12 2.07303 0.00001 -0.00000 0.00001 0.00001 2.07304 R13 2.07109 0.00000 -0.00000 0.00000 0.00000 2.07109 R14 2.87683 0.00001 -0.00004 0.00006 0.00002 2.87685 R15 2.07617 0.00000 0.00001 0.00001 0.00002 2.07619 R16 2.72127 -0.00006 -0.00005 -0.00013 -0.00018 2.72109 R17 2.06648 -0.00000 0.00001 -0.00001 -0.00000 2.06648 R18 2.07153 0.00001 -0.00000 0.00000 0.00000 2.07153 R19 1.82360 0.00003 -0.00001 0.00003 0.00003 1.82362 R20 2.06604 0.00000 0.00000 -0.00001 -0.00000 2.06604 R21 2.06608 0.00000 0.00000 -0.00001 -0.00000 2.06607 R22 2.06822 0.00000 -0.00000 -0.00000 -0.00000 2.06821 A1 1.94899 0.00000 -0.00002 0.00003 0.00001 1.94900 A2 1.90735 -0.00000 -0.00002 0.00003 0.00001 1.90736 A3 1.92426 -0.00000 0.00003 -0.00006 -0.00002 1.92424 A4 1.90825 -0.00000 -0.00001 0.00002 0.00002 1.90826 A5 1.91500 0.00000 0.00000 -0.00001 -0.00001 1.91499 A6 1.85767 0.00000 0.00000 -0.00000 0.00000 1.85767 A7 1.95734 0.00000 -0.00002 0.00004 0.00002 1.95736 A8 1.90854 0.00000 -0.00003 0.00004 0.00001 1.90855 A9 1.92070 -0.00000 0.00000 -0.00002 -0.00002 1.92069 A10 1.89931 -0.00000 0.00002 -0.00001 0.00001 1.89932 A11 1.91495 -0.00000 0.00004 -0.00006 -0.00002 1.91493 A12 1.86032 0.00000 -0.00001 0.00001 -0.00000 1.86032 A13 1.92132 -0.00000 -0.00001 0.00001 0.00001 1.92133 A14 1.87805 -0.00000 0.00001 -0.00003 -0.00002 1.87803 A15 1.95289 -0.00000 0.00004 -0.00003 0.00001 1.95289 A16 1.88029 -0.00000 -0.00000 -0.00001 -0.00001 1.88028 A17 1.94519 0.00001 -0.00003 0.00004 0.00001 1.94519 A18 1.88297 0.00000 -0.00001 0.00001 0.00001 1.88298 A19 1.95742 -0.00000 0.00003 -0.00004 -0.00001 1.95740 A20 1.91075 0.00000 -0.00001 0.00003 0.00002 1.91077 A21 1.91912 0.00000 -0.00002 0.00002 0.00000 1.91912 A22 1.89297 0.00000 -0.00001 0.00002 0.00001 1.89298 A23 1.91314 -0.00000 -0.00002 -0.00001 -0.00002 1.91312 A24 1.86811 -0.00000 0.00002 -0.00002 -0.00000 1.86811 A25 1.94401 -0.00000 -0.00002 -0.00002 -0.00005 1.94397 A26 1.90016 -0.00000 -0.00000 -0.00005 -0.00005 1.90011 A27 1.94905 0.00001 -0.00001 0.00007 0.00006 1.94911 A28 1.89729 0.00000 -0.00002 -0.00002 -0.00004 1.89724 A29 1.87720 -0.00001 0.00004 -0.00004 0.00000 1.87720 A30 1.89490 0.00000 0.00002 0.00006 0.00007 1.89497 A31 1.93811 -0.00000 -0.00005 0.00003 -0.00002 1.93810 A32 1.93178 0.00000 -0.00001 0.00001 -0.00000 1.93178 A33 1.91712 0.00001 -0.00002 0.00003 0.00001 1.91713 A34 1.91274 -0.00000 0.00005 -0.00005 0.00001 1.91274 A35 1.89233 -0.00001 0.00006 -0.00006 0.00001 1.89234 A36 1.87010 0.00000 -0.00003 0.00003 0.00000 1.87011 A37 1.88943 -0.00000 0.00000 0.00003 0.00003 1.88946 A38 1.93983 0.00000 0.00001 0.00000 0.00001 1.93983 A39 1.94241 -0.00001 0.00002 -0.00005 -0.00003 1.94239 A40 1.93504 -0.00000 0.00003 -0.00003 -0.00000 1.93504 A41 1.88229 0.00001 -0.00004 0.00006 0.00002 1.88231 A42 1.88076 0.00000 -0.00001 0.00000 -0.00000 1.88076 A43 1.88094 0.00001 -0.00001 0.00002 0.00000 1.88095 D1 -0.95289 0.00000 -0.00008 0.00015 0.00007 -0.95282 D2 1.15558 0.00000 -0.00009 0.00019 0.00010 1.15568 D3 -3.08974 0.00000 -0.00012 0.00021 0.00009 -3.08965 D4 1.16060 0.00000 -0.00011 0.00021 0.00010 1.16070 D5 -3.01412 0.00000 -0.00012 0.00025 0.00013 -3.01399 D6 -0.97625 0.00001 -0.00015 0.00027 0.00013 -0.97613 D7 -3.08658 -0.00000 -0.00009 0.00019 0.00009 -3.08648 D8 -0.97811 0.00000 -0.00010 0.00023 0.00013 -0.97799 D9 1.05975 0.00000 -0.00013 0.00025 0.00012 1.05987 D10 0.95328 -0.00000 0.00013 -0.00011 0.00002 0.95330 D11 3.08185 -0.00000 0.00016 -0.00015 0.00001 3.08186 D12 -1.13978 0.00000 0.00010 -0.00008 0.00002 -1.13976 D13 -1.15969 -0.00000 0.00017 -0.00018 -0.00001 -1.15970 D14 0.96888 -0.00000 0.00019 -0.00021 -0.00002 0.96886 D15 3.03044 0.00000 0.00014 -0.00015 -0.00001 3.03043 D16 3.09227 -0.00000 0.00017 -0.00018 -0.00001 3.09226 D17 -1.06234 -0.00001 0.00019 -0.00021 -0.00002 -1.06236 D18 0.99922 0.00000 0.00013 -0.00015 -0.00001 0.99921 D19 0.94204 0.00000 -0.00003 -0.00004 -0.00006 0.94197 D20 -1.10253 0.00000 -0.00003 -0.00002 -0.00004 -1.10258 D21 3.11516 0.00000 -0.00004 0.00000 -0.00004 3.11512 D22 -1.17175 -0.00000 0.00001 -0.00010 -0.00010 -1.17185 D23 3.06686 -0.00000 0.00001 -0.00009 -0.00008 3.06679 D24 1.00137 -0.00000 -0.00001 -0.00007 -0.00008 1.00130 D25 3.08215 -0.00000 -0.00001 -0.00007 -0.00009 3.08207 D26 1.03758 0.00000 -0.00001 -0.00006 -0.00006 1.03752 D27 -1.02791 0.00000 -0.00003 -0.00004 -0.00007 -1.02797 D28 -0.95625 -0.00000 0.00005 -0.00007 -0.00002 -0.95628 D29 1.14578 0.00000 0.00005 -0.00005 0.00000 1.14579 D30 -3.08972 0.00000 0.00006 -0.00004 0.00002 -3.08970 D31 1.08692 -0.00000 0.00005 -0.00010 -0.00005 1.08687 D32 -3.09423 -0.00000 0.00005 -0.00008 -0.00002 -3.09425 D33 -1.04654 -0.00000 0.00007 -0.00007 -0.00001 -1.04655 D34 -3.13381 0.00000 0.00002 -0.00007 -0.00004 -3.13385 D35 -1.03177 0.00000 0.00003 -0.00004 -0.00002 -1.03179 D36 1.01592 0.00000 0.00004 -0.00004 -0.00000 1.01591 D37 1.01258 -0.00000 0.00006 -0.00011 -0.00005 1.01252 D38 3.11090 0.00000 0.00003 -0.00007 -0.00004 3.11086 D39 -1.07888 -0.00000 0.00004 -0.00010 -0.00005 -1.07894 D40 -3.11084 -0.00000 0.00006 -0.00009 -0.00003 -3.11087 D41 -1.01251 0.00000 0.00003 -0.00004 -0.00002 -1.01253 D42 1.08089 -0.00000 0.00004 -0.00007 -0.00003 1.08086 D43 -1.04999 -0.00000 0.00003 -0.00007 -0.00004 -1.05002 D44 1.04834 0.00000 -0.00000 -0.00002 -0.00002 1.04832 D45 -3.14145 0.00000 0.00002 -0.00005 -0.00004 -3.14148 D46 0.97976 0.00000 0.00002 0.00009 0.00010 0.97987 D47 -1.11214 0.00000 0.00006 0.00016 0.00022 -1.11192 D48 3.07898 -0.00001 0.00005 0.00007 0.00012 3.07910 D49 -1.13255 0.00000 0.00001 0.00006 0.00007 -1.13248 D50 3.05873 0.00000 0.00006 0.00013 0.00018 3.05891 D51 0.96667 -0.00001 0.00005 0.00004 0.00008 0.96675 D52 3.11662 0.00000 0.00000 0.00008 0.00008 3.11670 D53 1.02472 0.00000 0.00005 0.00015 0.00019 1.02491 D54 -1.06735 -0.00001 0.00003 0.00006 0.00009 -1.06726 D55 -0.96457 0.00000 -0.00009 -0.00001 -0.00010 -0.96466 D56 -3.10420 0.00000 -0.00007 -0.00001 -0.00008 -3.10428 D57 1.14318 0.00000 -0.00010 0.00001 -0.00009 1.14308 D58 1.12903 -0.00000 -0.00012 -0.00010 -0.00021 1.12882 D59 -1.01059 -0.00000 -0.00011 -0.00009 -0.00020 -1.01079 D60 -3.04640 -0.00000 -0.00014 -0.00008 -0.00021 -3.04662 D61 -3.10562 -0.00001 -0.00009 -0.00006 -0.00015 -3.10577 D62 1.03793 -0.00000 -0.00008 -0.00006 -0.00013 1.03780 D63 -0.99788 -0.00000 -0.00011 -0.00004 -0.00015 -0.99802 D64 1.01619 -0.00000 -0.00195 -0.00006 -0.00202 1.01418 D65 -3.12905 -0.00001 -0.00196 -0.00007 -0.00203 -3.13108 D66 -1.07897 -0.00001 -0.00195 -0.00009 -0.00204 -1.08101 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002207 0.001800 NO RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.919168D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002942 0.009415 0.003073 2 6 0 0.000747 -0.015325 1.535636 3 6 0 1.424764 -0.003800 2.111603 4 6 0 2.215517 1.185255 1.541095 5 6 0 2.220184 1.194103 0.013248 6 6 0 0.804307 1.191948 -0.546106 7 1 0 0.841666 1.159971 -1.638532 8 1 0 0.320009 2.134850 -0.266714 9 1 0 2.742165 0.296440 -0.345668 10 8 0 2.892058 2.355303 -0.509837 11 1 0 3.794777 2.361537 -0.168773 12 1 0 1.769248 2.123741 1.892532 13 1 0 3.246540 1.161336 1.912006 14 1 0 1.923392 -0.925616 1.783110 15 6 0 1.421254 0.008987 3.641507 16 1 0 0.884273 -0.855106 4.041883 17 1 0 2.438698 -0.014181 4.041030 18 1 0 0.933159 0.911341 4.022746 19 1 0 -0.541704 0.860233 1.914819 20 1 0 -0.536989 -0.897080 1.897934 21 1 0 0.422582 -0.927420 -0.375161 22 1 0 -1.028728 0.056983 -0.372163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532767 0.000000 3 C 2.546452 1.536130 0.000000 4 C 2.944431 2.519252 1.537733 0.000000 5 C 2.519103 2.950641 2.543768 1.527879 0.000000 6 C 1.533504 2.537099 2.979631 2.519517 1.522364 7 H 2.175319 3.487666 3.969620 3.463832 2.151710 8 H 2.166692 2.823764 3.383887 2.786189 2.138702 9 H 2.782017 3.339443 2.804259 2.151098 1.098674 10 O 3.761288 4.261868 3.819721 2.456225 1.439937 11 H 4.470423 4.790527 4.051160 2.607940 1.968597 12 H 3.343813 2.798316 2.166354 1.097004 2.144592 13 H 3.940822 3.472947 2.171692 1.095973 2.158648 14 H 2.784525 2.141597 1.098309 2.144687 2.777356 15 C 3.907241 2.540299 1.529961 2.534993 3.899622 16 H 4.224516 2.786956 2.177805 3.491307 4.713154 17 H 4.718820 3.495798 2.179646 2.781750 4.210787 18 H 4.224633 2.813151 2.175230 2.806789 4.220481 19 H 2.160770 1.097558 2.156913 2.801353 3.369787 20 H 2.167358 1.094492 2.166121 3.469834 3.940443 21 H 1.096263 2.158937 2.835742 3.368983 2.807685 22 H 1.093299 2.169043 3.491764 3.931753 3.463671 6 7 8 9 10 6 C 0.000000 7 H 1.093533 0.000000 8 H 1.096205 1.761930 0.000000 9 H 2.144156 2.455419 3.041845 0.000000 10 O 2.390275 2.628094 2.592902 2.070830 0.000000 11 H 3.233146 3.510671 3.483531 2.324631 0.965021 12 H 2.783218 3.775934 2.600531 3.048792 2.661898 13 H 3.465221 4.288327 3.776127 2.469723 2.723333 14 H 3.340910 4.150595 4.017345 2.587567 4.118294 15 C 4.395011 5.435025 4.583254 4.210106 4.990202 16 H 5.024587 6.027394 5.274679 4.901879 5.920818 17 H 5.016752 6.015528 5.259642 4.408140 5.150765 18 H 4.579275 5.667474 4.502488 4.767981 5.144572 19 H 2.824523 3.824900 2.669510 4.026346 4.461492 20 H 3.483741 4.317262 3.822662 4.148625 5.304123 21 H 2.160244 2.475670 3.065905 2.622816 4.110075 22 H 2.162966 2.513693 2.479464 3.778582 4.546845 11 12 13 14 15 11 H 0.000000 12 H 2.899705 0.000000 13 H 2.463877 1.763234 0.000000 14 H 4.256442 3.055210 2.474409 0.000000 15 C 5.068169 2.766261 2.765999 2.139921 0.000000 16 H 6.045449 3.778415 3.765995 2.487327 1.093301 17 H 5.020501 3.104016 2.562653 2.488867 1.093320 18 H 5.278329 2.589743 3.141568 3.061200 1.094451 19 H 5.039875 2.633904 3.800193 3.046851 2.749414 20 H 5.801212 3.800542 4.307246 2.463225 2.774116 21 H 4.715032 4.033053 4.191512 2.628796 4.243562 22 H 5.349630 4.150784 4.971413 3.784933 4.702580 16 17 18 19 20 16 H 0.000000 17 H 1.767312 0.000000 18 H 1.767228 1.767362 0.000000 19 H 3.082240 3.764063 2.573168 0.000000 20 H 2.572599 3.771881 3.153815 1.757401 0.000000 21 H 4.441696 4.939784 4.794092 3.060973 2.467521 22 H 4.896456 5.612876 4.888165 2.472385 2.511053 21 22 21 H 0.000000 22 H 1.753670 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 -0.113313 1.850940 0.184981 2 6 0 1.191220 1.151385 -0.212754 3 6 0 1.267666 -0.283600 0.330080 4 6 0 0.021506 -1.076847 -0.097081 5 6 0 -1.274207 -0.380849 0.316598 6 6 0 -1.343189 1.036612 -0.234434 7 1 0 -2.261927 1.519547 0.109815 8 1 0 -1.397427 0.980969 -1.327882 9 1 0 -1.318370 -0.335010 1.413426 10 8 0 -2.433885 -1.089004 -0.159932 11 1 0 -2.405253 -1.987242 0.191656 12 1 0 0.019309 -1.195257 -1.187674 13 1 0 0.052559 -2.083527 0.335108 14 1 0 1.266794 -0.224343 1.426789 15 6 0 2.554970 -0.988919 -0.101376 16 1 0 3.437851 -0.436763 0.231721 17 1 0 2.613707 -1.997900 0.315583 18 1 0 2.606227 -1.074386 -1.191281 19 1 0 1.268350 1.120573 -1.307165 20 1 0 2.050170 1.727739 0.144924 21 1 0 -0.128600 1.998097 1.271214 22 1 0 -0.160237 2.847203 -0.262858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9840426 1.6008783 1.1214846 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 408.6988238763 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= 1.24D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562426/Gau-4548.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000020 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= 6651363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1457 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-15 for 1483 634. Error on total polarization charges = 0.01541 SCF Done: E(RB3LYP) = -350.527199810 A.U. after 7 cycles NFock= 7 Conv=0.19D-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 0.000013948 -0.000002945 0.000006834 2 6 -0.000011242 0.000011515 -0.000018476 3 6 0.000019101 0.000009184 -0.000001129 4 6 -0.000007422 -0.000009330 -0.000008440 5 6 0.000034896 0.000026037 0.000003247 6 6 -0.000031039 -0.000009874 -0.000009403 7 1 0.000003355 -0.000006795 0.000000789 8 1 0.000001872 0.000002617 0.000004745 9 1 -0.000005312 -0.000006457 -0.000000453 10 8 -0.000039117 -0.000020050 -0.000014378 11 1 0.000016335 0.000001924 0.000003248 12 1 0.000000579 0.000005566 0.000001328 13 1 0.000003053 0.000004011 -0.000001668 14 1 0.000001871 -0.000000296 -0.000003085 15 6 -0.000001121 -0.000007904 0.000023891 16 1 -0.000000727 0.000003647 0.000001839 17 1 0.000008659 0.000007088 -0.000007495 18 1 0.000001233 0.000005959 -0.000002471 19 1 0.000000241 -0.000000426 0.000005480 20 1 0.000005604 -0.000008670 0.000007832 21 1 -0.000004275 -0.000004107 0.000001416 22 1 -0.000010493 -0.000000693 0.000006347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039117 RMS 0.000011340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021176 RMS 0.000004529 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 1 2 3 4 5 6 7 8 9 DE= -1.42D-08 DEPred=-2.92D-08 R= 4.87D-01 Trust test= 4.87D-01 RLast= 3.60D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.00275 0.00475 0.00494 0.00584 Eigenvalues --- 0.01871 0.01906 0.03508 0.03677 0.04004 Eigenvalues --- 0.04452 0.04455 0.04751 0.04855 0.04899 Eigenvalues --- 0.05399 0.05449 0.05489 0.05581 0.06001 Eigenvalues --- 0.06399 0.07595 0.08089 0.08143 0.08195 Eigenvalues --- 0.08438 0.09012 0.09150 0.12218 0.14180 Eigenvalues --- 0.14477 0.15575 0.16029 0.16114 0.16325 Eigenvalues --- 0.17210 0.19162 0.20639 0.25539 0.27395 Eigenvalues --- 0.27552 0.28305 0.29170 0.29670 0.30168 Eigenvalues --- 0.31538 0.31799 0.31883 0.31930 0.31978 Eigenvalues --- 0.31986 0.32023 0.32078 0.32129 0.32163 Eigenvalues --- 0.32314 0.32396 0.33687 0.35995 0.59384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.08471789D-08. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.39703 -0.39703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011945 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89651 -0.00001 0.00000 -0.00002 -0.00002 2.89649 R2 2.89790 -0.00001 -0.00000 -0.00001 -0.00002 2.89789 R3 2.07164 0.00000 -0.00000 -0.00000 -0.00000 2.07163 R4 2.06604 0.00001 -0.00000 0.00001 0.00001 2.06605 R5 2.90287 0.00001 0.00000 0.00003 0.00003 2.90290 R6 2.07408 0.00000 -0.00000 0.00000 -0.00000 2.07408 R7 2.06829 0.00001 -0.00000 0.00001 0.00001 2.06830 R8 2.90589 0.00000 -0.00001 -0.00001 -0.00002 2.90587 R9 2.07550 0.00000 -0.00000 0.00000 0.00000 2.07551 R10 2.89121 0.00001 0.00000 0.00003 0.00003 2.89124 R11 2.88727 0.00000 0.00001 -0.00001 0.00001 2.88728 R12 2.07304 0.00000 0.00000 0.00001 0.00001 2.07305 R13 2.07109 0.00000 0.00000 0.00001 0.00001 2.07109 R14 2.87685 0.00001 0.00001 0.00005 0.00005 2.87690 R15 2.07619 0.00000 0.00001 0.00000 0.00001 2.07621 R16 2.72109 -0.00002 -0.00007 -0.00004 -0.00011 2.72097 R17 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06647 R18 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R19 1.82362 0.00002 0.00001 0.00002 0.00003 1.82366 R20 2.06604 0.00000 -0.00000 0.00000 -0.00000 2.06604 R21 2.06607 0.00000 -0.00000 0.00000 -0.00000 2.06607 R22 2.06821 0.00000 -0.00000 0.00000 0.00000 2.06821 A1 1.94900 0.00000 0.00000 0.00002 0.00002 1.94902 A2 1.90736 -0.00000 0.00000 0.00001 0.00002 1.90738 A3 1.92424 -0.00000 -0.00001 -0.00004 -0.00005 1.92419 A4 1.90826 -0.00000 0.00001 0.00001 0.00002 1.90828 A5 1.91499 0.00000 -0.00001 -0.00000 -0.00001 1.91498 A6 1.85767 0.00000 0.00000 -0.00000 -0.00000 1.85767 A7 1.95736 0.00000 0.00001 0.00004 0.00004 1.95740 A8 1.90855 0.00000 0.00000 0.00003 0.00003 1.90858 A9 1.92069 -0.00000 -0.00001 -0.00001 -0.00002 1.92067 A10 1.89932 -0.00000 0.00000 -0.00001 -0.00000 1.89931 A11 1.91493 -0.00000 -0.00001 -0.00005 -0.00006 1.91487 A12 1.86032 0.00000 -0.00000 0.00001 0.00001 1.86032 A13 1.92133 -0.00000 0.00000 0.00001 0.00001 1.92134 A14 1.87803 0.00000 -0.00001 -0.00001 -0.00002 1.87801 A15 1.95289 -0.00001 0.00000 -0.00003 -0.00002 1.95287 A16 1.88028 -0.00000 -0.00000 -0.00001 -0.00002 1.88027 A17 1.94519 0.00001 0.00000 0.00003 0.00003 1.94523 A18 1.88298 0.00000 0.00000 0.00001 0.00001 1.88299 A19 1.95740 -0.00000 -0.00001 -0.00004 -0.00005 1.95736 A20 1.91077 -0.00000 0.00001 0.00002 0.00003 1.91080 A21 1.91912 0.00000 0.00000 0.00001 0.00001 1.91913 A22 1.89298 0.00000 0.00001 0.00003 0.00003 1.89302 A23 1.91312 0.00000 -0.00001 0.00001 -0.00000 1.91312 A24 1.86811 -0.00000 -0.00000 -0.00002 -0.00002 1.86809 A25 1.94397 -0.00000 -0.00002 -0.00001 -0.00003 1.94394 A26 1.90011 -0.00000 -0.00002 -0.00002 -0.00004 1.90007 A27 1.94911 0.00001 0.00003 0.00005 0.00008 1.94919 A28 1.89724 0.00000 -0.00002 -0.00001 -0.00003 1.89722 A29 1.87720 -0.00001 0.00000 -0.00004 -0.00004 1.87716 A30 1.89497 0.00000 0.00003 0.00003 0.00006 1.89503 A31 1.93810 0.00000 -0.00001 0.00003 0.00002 1.93812 A32 1.93178 -0.00000 -0.00000 0.00001 0.00001 1.93179 A33 1.91713 0.00000 0.00000 0.00002 0.00003 1.91715 A34 1.91274 -0.00000 0.00000 -0.00004 -0.00004 1.91270 A35 1.89234 -0.00001 0.00000 -0.00005 -0.00005 1.89228 A36 1.87011 0.00000 0.00000 0.00003 0.00003 1.87014 A37 1.88946 0.00000 0.00001 0.00002 0.00003 1.88949 A38 1.93983 0.00000 0.00000 -0.00000 0.00000 1.93983 A39 1.94239 -0.00001 -0.00001 -0.00003 -0.00004 1.94234 A40 1.93504 -0.00000 -0.00000 -0.00003 -0.00003 1.93501 A41 1.88231 0.00001 0.00001 0.00005 0.00005 1.88237 A42 1.88076 0.00000 -0.00000 0.00000 0.00000 1.88076 A43 1.88095 0.00001 0.00000 0.00001 0.00002 1.88096 D1 -0.95282 0.00000 0.00003 0.00012 0.00015 -0.95267 D2 1.15568 0.00000 0.00004 0.00016 0.00020 1.15587 D3 -3.08965 0.00000 0.00004 0.00018 0.00021 -3.08944 D4 1.16070 0.00000 0.00004 0.00016 0.00020 1.16090 D5 -3.01399 0.00000 0.00005 0.00020 0.00025 -3.01374 D6 -0.97613 0.00000 0.00005 0.00021 0.00026 -0.97587 D7 -3.08648 -0.00000 0.00004 0.00014 0.00018 -3.08630 D8 -0.97799 -0.00000 0.00005 0.00018 0.00023 -0.97776 D9 1.05987 0.00000 0.00005 0.00020 0.00024 1.06012 D10 0.95330 -0.00000 0.00001 -0.00011 -0.00010 0.95320 D11 3.08186 -0.00000 0.00001 -0.00014 -0.00013 3.08173 D12 -1.13976 0.00000 0.00001 -0.00008 -0.00007 -1.13983 D13 -1.15970 -0.00000 -0.00000 -0.00015 -0.00015 -1.15985 D14 0.96886 -0.00000 -0.00001 -0.00018 -0.00018 0.96868 D15 3.03043 0.00000 -0.00000 -0.00012 -0.00012 3.03031 D16 3.09226 -0.00000 -0.00001 -0.00015 -0.00016 3.09210 D17 -1.06236 -0.00001 -0.00001 -0.00018 -0.00019 -1.06255 D18 0.99921 0.00000 -0.00001 -0.00012 -0.00013 0.99908 D19 0.94197 0.00000 -0.00003 -0.00002 -0.00005 0.94193 D20 -1.10258 0.00000 -0.00002 -0.00000 -0.00002 -1.10260 D21 3.11512 0.00000 -0.00002 0.00001 -0.00001 3.11511 D22 -1.17185 -0.00000 -0.00004 -0.00007 -0.00011 -1.17196 D23 3.06679 -0.00000 -0.00003 -0.00005 -0.00009 3.06670 D24 1.00130 0.00000 -0.00003 -0.00004 -0.00008 1.00122 D25 3.08207 -0.00000 -0.00003 -0.00005 -0.00008 3.08198 D26 1.03752 0.00000 -0.00003 -0.00003 -0.00006 1.03746 D27 -1.02797 0.00000 -0.00003 -0.00002 -0.00005 -1.02802 D28 -0.95628 -0.00000 -0.00001 -0.00006 -0.00007 -0.95634 D29 1.14579 0.00000 0.00000 -0.00004 -0.00004 1.14575 D30 -3.08970 -0.00000 0.00001 -0.00004 -0.00004 -3.08974 D31 1.08687 -0.00000 -0.00002 -0.00008 -0.00010 1.08677 D32 -3.09425 -0.00000 -0.00001 -0.00006 -0.00007 -3.09432 D33 -1.04655 -0.00000 -0.00000 -0.00006 -0.00007 -1.04662 D34 -3.13385 0.00000 -0.00002 -0.00006 -0.00007 -3.13392 D35 -1.03179 0.00000 -0.00001 -0.00003 -0.00004 -1.03183 D36 1.01591 0.00000 -0.00000 -0.00004 -0.00004 1.01587 D37 1.01252 -0.00000 -0.00002 -0.00007 -0.00009 1.01243 D38 3.11086 0.00000 -0.00002 -0.00004 -0.00005 3.11081 D39 -1.07894 -0.00000 -0.00002 -0.00006 -0.00008 -1.07902 D40 -3.11087 -0.00000 -0.00001 -0.00006 -0.00007 -3.11094 D41 -1.01253 0.00000 -0.00001 -0.00002 -0.00003 -1.01256 D42 1.08086 -0.00000 -0.00001 -0.00004 -0.00006 1.08080 D43 -1.05002 -0.00000 -0.00001 -0.00005 -0.00006 -1.05009 D44 1.04832 0.00000 -0.00001 -0.00001 -0.00002 1.04829 D45 -3.14148 0.00000 -0.00001 -0.00003 -0.00005 -3.14153 D46 0.97987 0.00000 0.00004 0.00007 0.00011 0.97997 D47 -1.11192 0.00000 0.00009 0.00010 0.00018 -1.11174 D48 3.07910 -0.00001 0.00005 0.00005 0.00009 3.07919 D49 -1.13248 0.00000 0.00003 0.00005 0.00008 -1.13240 D50 3.05891 0.00000 0.00007 0.00008 0.00016 3.05907 D51 0.96675 -0.00000 0.00003 0.00003 0.00007 0.96682 D52 3.11670 0.00000 0.00003 0.00005 0.00008 3.11678 D53 1.02491 0.00000 0.00008 0.00008 0.00016 1.02507 D54 -1.06726 -0.00000 0.00004 0.00004 0.00007 -1.06718 D55 -0.96466 0.00000 -0.00004 0.00000 -0.00004 -0.96470 D56 -3.10428 0.00000 -0.00003 -0.00000 -0.00003 -3.10431 D57 1.14308 0.00000 -0.00004 0.00002 -0.00002 1.14306 D58 1.12882 -0.00000 -0.00008 -0.00004 -0.00012 1.12870 D59 -1.01079 -0.00000 -0.00008 -0.00004 -0.00012 -1.01091 D60 -3.04662 -0.00000 -0.00008 -0.00002 -0.00011 -3.04672 D61 -3.10577 -0.00001 -0.00006 -0.00003 -0.00009 -3.10586 D62 1.03780 -0.00000 -0.00005 -0.00003 -0.00009 1.03771 D63 -0.99802 -0.00000 -0.00006 -0.00002 -0.00007 -0.99810 D64 1.01418 0.00000 -0.00080 0.00007 -0.00073 1.01344 D65 -3.13108 -0.00000 -0.00081 0.00006 -0.00074 -3.13182 D66 -1.08101 -0.00000 -0.00081 0.00005 -0.00077 -1.08177 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.042361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5335 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5377 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R10 R(3,15) 1.53 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5279 -DE/DX = 0.0 ! ! R12 R(4,12) 1.097 -DE/DX = 0.0 ! ! R13 R(4,13) 1.096 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5224 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0987 -DE/DX = 0.0 ! ! R16 R(5,10) 1.4399 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0962 -DE/DX = 0.0 ! ! R19 R(10,11) 0.965 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0933 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0933 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6695 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.2838 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.2507 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.3354 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.7209 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.4366 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1484 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.3518 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.0473 -DE/DX = 0.0 ! ! A10 A(3,2,19) 108.8228 -DE/DX = 0.0 ! ! A11 A(3,2,20) 109.7175 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.5884 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.0839 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.6032 -DE/DX = 0.0 ! ! A15 A(2,3,15) 111.8926 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.7323 -DE/DX = 0.0 ! ! A17 A(4,3,15) 111.4513 -DE/DX = 0.0 ! ! A18 A(14,3,15) 107.8866 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.1509 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.4793 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.9575 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.46 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.6137 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.0346 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.381 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.8683 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.676 -DE/DX = 0.0 ! ! A28 A(6,5,9) 108.7041 -DE/DX = 0.0 ! ! A29 A(6,5,10) 107.5555 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.5739 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.0447 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.6828 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.8434 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.592 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.4229 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.1492 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.258 -DE/DX = 0.0 ! ! A38 A(3,15,16) 111.1442 -DE/DX = 0.0 ! ! A39 A(3,15,17) 111.2905 -DE/DX = 0.0 ! ! A40 A(3,15,18) 110.8694 -DE/DX = 0.0 ! ! A41 A(16,15,17) 107.8485 -DE/DX = 0.0 ! ! A42 A(16,15,18) 107.7596 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.7703 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.5926 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 66.2154 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.0239 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 66.5032 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -172.6888 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -55.9281 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -176.8425 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.0345 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.7262 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.62 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.5776 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.3032 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -66.4458 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 55.5117 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 173.631 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 177.1735 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -60.8689 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 57.2503 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.9711 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -63.1729 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 178.4831 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -67.142 -DE/DX = 0.0 ! ! D23 D(19,2,3,14) 175.714 -DE/DX = 0.0 ! ! D24 D(19,2,3,15) 57.37 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 176.5894 -DE/DX = 0.0 ! ! D26 D(20,2,3,14) 59.4455 -DE/DX = 0.0 ! ! D27 D(20,2,3,15) -58.8985 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.7906 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 65.6487 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -177.0267 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 62.273 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) -177.2877 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -59.963 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) -179.5565 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) -59.1172 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) 58.2075 -DE/DX = 0.0 ! ! D37 D(2,3,15,16) 58.0133 -DE/DX = 0.0 ! ! D38 D(2,3,15,17) 178.2393 -DE/DX = 0.0 ! ! D39 D(2,3,15,18) -61.8185 -DE/DX = 0.0 ! ! D40 D(4,3,15,16) -178.2397 -DE/DX = 0.0 ! ! D41 D(4,3,15,17) -58.0137 -DE/DX = 0.0 ! ! D42 D(4,3,15,18) 61.9285 -DE/DX = 0.0 ! ! D43 D(14,3,15,16) -60.162 -DE/DX = 0.0 ! ! D44 D(14,3,15,17) 60.064 -DE/DX = 0.0 ! ! D45 D(14,3,15,18) -179.9938 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 56.1422 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -63.7085 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 176.4193 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -64.8864 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 175.2629 -DE/DX = 0.0 ! ! D51 D(12,4,5,10) 55.3907 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 178.5736 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 58.7229 -DE/DX = 0.0 ! ! D54 D(13,4,5,10) -61.1493 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -55.2712 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -177.8621 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 65.4939 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 64.6766 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -57.9143 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -174.5583 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -177.9476 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 59.4615 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -57.1825 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 58.1081 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) -179.3976 -DE/DX = 0.0 ! ! D66 D(9,5,10,11) -61.9372 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002942 0.009415 0.003073 2 6 0 0.000747 -0.015325 1.535636 3 6 0 1.424764 -0.003800 2.111603 4 6 0 2.215517 1.185255 1.541095 5 6 0 2.220184 1.194103 0.013248 6 6 0 0.804307 1.191948 -0.546106 7 1 0 0.841666 1.159971 -1.638532 8 1 0 0.320009 2.134850 -0.266714 9 1 0 2.742165 0.296440 -0.345668 10 8 0 2.892058 2.355303 -0.509837 11 1 0 3.794777 2.361537 -0.168773 12 1 0 1.769248 2.123741 1.892532 13 1 0 3.246540 1.161336 1.912006 14 1 0 1.923392 -0.925616 1.783110 15 6 0 1.421254 0.008987 3.641507 16 1 0 0.884273 -0.855106 4.041883 17 1 0 2.438698 -0.014181 4.041030 18 1 0 0.933159 0.911341 4.022746 19 1 0 -0.541704 0.860233 1.914819 20 1 0 -0.536989 -0.897080 1.897934 21 1 0 0.422582 -0.927420 -0.375161 22 1 0 -1.028728 0.056983 -0.372163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532767 0.000000 3 C 2.546452 1.536130 0.000000 4 C 2.944431 2.519252 1.537733 0.000000 5 C 2.519103 2.950641 2.543768 1.527879 0.000000 6 C 1.533504 2.537099 2.979631 2.519517 1.522364 7 H 2.175319 3.487666 3.969620 3.463832 2.151710 8 H 2.166692 2.823764 3.383887 2.786189 2.138702 9 H 2.782017 3.339443 2.804259 2.151098 1.098674 10 O 3.761288 4.261868 3.819721 2.456225 1.439937 11 H 4.470423 4.790527 4.051160 2.607940 1.968597 12 H 3.343813 2.798316 2.166354 1.097004 2.144592 13 H 3.940822 3.472947 2.171692 1.095973 2.158648 14 H 2.784525 2.141597 1.098309 2.144687 2.777356 15 C 3.907241 2.540299 1.529961 2.534993 3.899622 16 H 4.224516 2.786956 2.177805 3.491307 4.713154 17 H 4.718820 3.495798 2.179646 2.781750 4.210787 18 H 4.224633 2.813151 2.175230 2.806789 4.220481 19 H 2.160770 1.097558 2.156913 2.801353 3.369787 20 H 2.167358 1.094492 2.166121 3.469834 3.940443 21 H 1.096263 2.158937 2.835742 3.368983 2.807685 22 H 1.093299 2.169043 3.491764 3.931753 3.463671 6 7 8 9 10 6 C 0.000000 7 H 1.093533 0.000000 8 H 1.096205 1.761930 0.000000 9 H 2.144156 2.455419 3.041845 0.000000 10 O 2.390275 2.628094 2.592902 2.070830 0.000000 11 H 3.233146 3.510671 3.483531 2.324631 0.965021 12 H 2.783218 3.775934 2.600531 3.048792 2.661898 13 H 3.465221 4.288327 3.776127 2.469723 2.723333 14 H 3.340910 4.150595 4.017345 2.587567 4.118294 15 C 4.395011 5.435025 4.583254 4.210106 4.990202 16 H 5.024587 6.027394 5.274679 4.901879 5.920818 17 H 5.016752 6.015528 5.259642 4.408140 5.150765 18 H 4.579275 5.667474 4.502488 4.767981 5.144572 19 H 2.824523 3.824900 2.669510 4.026346 4.461492 20 H 3.483741 4.317262 3.822662 4.148625 5.304123 21 H 2.160244 2.475670 3.065905 2.622816 4.110075 22 H 2.162966 2.513693 2.479464 3.778582 4.546845 11 12 13 14 15 11 H 0.000000 12 H 2.899705 0.000000 13 H 2.463877 1.763234 0.000000 14 H 4.256442 3.055210 2.474409 0.000000 15 C 5.068169 2.766261 2.765999 2.139921 0.000000 16 H 6.045449 3.778415 3.765995 2.487327 1.093301 17 H 5.020501 3.104016 2.562653 2.488867 1.093320 18 H 5.278329 2.589743 3.141568 3.061200 1.094451 19 H 5.039875 2.633904 3.800193 3.046851 2.749414 20 H 5.801212 3.800542 4.307246 2.463225 2.774116 21 H 4.715032 4.033053 4.191512 2.628796 4.243562 22 H 5.349630 4.150784 4.971413 3.784933 4.702580 16 17 18 19 20 16 H 0.000000 17 H 1.767312 0.000000 18 H 1.767228 1.767362 0.000000 19 H 3.082240 3.764063 2.573168 0.000000 20 H 2.572599 3.771881 3.153815 1.757401 0.000000 21 H 4.441696 4.939784 4.794092 3.060973 2.467521 22 H 4.896456 5.612876 4.888165 2.472385 2.511053 21 22 21 H 0.000000 22 H 1.753670 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 -0.113313 1.850940 0.184981 2 6 0 1.191220 1.151385 -0.212754 3 6 0 1.267666 -0.283600 0.330080 4 6 0 0.021506 -1.076847 -0.097081 5 6 0 -1.274207 -0.380849 0.316598 6 6 0 -1.343189 1.036612 -0.234434 7 1 0 -2.261927 1.519547 0.109815 8 1 0 -1.397427 0.980969 -1.327882 9 1 0 -1.318370 -0.335010 1.413426 10 8 0 -2.433885 -1.089004 -0.159932 11 1 0 -2.405253 -1.987242 0.191656 12 1 0 0.019309 -1.195257 -1.187674 13 1 0 0.052559 -2.083527 0.335108 14 1 0 1.266794 -0.224343 1.426789 15 6 0 2.554970 -0.988919 -0.101376 16 1 0 3.437851 -0.436763 0.231721 17 1 0 2.613707 -1.997900 0.315583 18 1 0 2.606227 -1.074386 -1.191281 19 1 0 1.268350 1.120573 -1.307165 20 1 0 2.050170 1.727739 0.144924 21 1 0 -0.128600 1.998097 1.271214 22 1 0 -0.160237 2.847203 -0.262858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9840426 1.6008783 1.1214846 ********************************************************************** 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 -- -19.12628 -10.21739 -10.17075 -10.16319 -10.16157 Alpha occ. eigenvalues -- -10.16085 -10.15969 -10.15468 -1.02351 -0.83434 Alpha occ. eigenvalues -- -0.76546 -0.73509 -0.67895 -0.61534 -0.58513 Alpha occ. eigenvalues -- -0.55715 -0.50975 -0.47541 -0.45903 -0.44465 Alpha occ. eigenvalues -- -0.43050 -0.39323 -0.38968 -0.38544 -0.37107 Alpha occ. eigenvalues -- -0.36990 -0.33909 -0.33467 -0.32099 -0.31887 Alpha occ. eigenvalues -- -0.30203 -0.27777 Alpha virt. eigenvalues -- 0.00466 0.01392 0.01862 0.01987 0.04048 Alpha virt. eigenvalues -- 0.04333 0.05347 0.05488 0.06079 0.07431 Alpha virt. eigenvalues -- 0.08103 0.08661 0.09003 0.09368 0.09787 Alpha virt. eigenvalues -- 0.10068 0.11856 0.12762 0.13065 0.13908 Alpha virt. eigenvalues -- 0.14207 0.14994 0.15403 0.16005 0.17202 Alpha virt. eigenvalues -- 0.17391 0.18515 0.18888 0.19107 0.19563 Alpha virt. eigenvalues -- 0.20514 0.21018 0.21466 0.22453 0.22991 Alpha virt. eigenvalues -- 0.23217 0.24048 0.24902 0.24947 0.26379 Alpha virt. eigenvalues -- 0.26946 0.27848 0.28383 0.28817 0.29102 Alpha virt. eigenvalues -- 0.29342 0.30148 0.31350 0.31426 0.32262 Alpha virt. eigenvalues -- 0.34228 0.34973 0.37013 0.38045 0.40127 Alpha virt. eigenvalues -- 0.40365 0.42366 0.43515 0.45997 0.48033 Alpha virt. eigenvalues -- 0.49432 0.49698 0.51952 0.52905 0.53899 Alpha virt. eigenvalues -- 0.55322 0.56261 0.56885 0.58605 0.59170 Alpha virt. eigenvalues -- 0.59941 0.60519 0.61726 0.62562 0.63973 Alpha virt. eigenvalues -- 0.64785 0.65425 0.66035 0.67848 0.68540 Alpha virt. eigenvalues -- 0.69192 0.70721 0.71797 0.72282 0.73721 Alpha virt. eigenvalues -- 0.74546 0.74701 0.75460 0.75699 0.77895 Alpha virt. eigenvalues -- 0.84346 0.84668 0.85409 0.87707 0.88720 Alpha virt. eigenvalues -- 0.90464 0.91659 0.94868 0.95755 0.96922 Alpha virt. eigenvalues -- 0.98545 1.00772 1.01969 1.04691 1.07547 Alpha virt. eigenvalues -- 1.08862 1.09912 1.12666 1.13815 1.14839 Alpha virt. eigenvalues -- 1.18141 1.20958 1.22692 1.23554 1.26877 Alpha virt. eigenvalues -- 1.27048 1.28128 1.29494 1.29718 1.30979 Alpha virt. eigenvalues -- 1.31624 1.32532 1.34181 1.35817 1.37278 Alpha virt. eigenvalues -- 1.39073 1.40342 1.41317 1.42453 1.44577 Alpha virt. eigenvalues -- 1.47640 1.49170 1.52784 1.53997 1.55257 Alpha virt. eigenvalues -- 1.58723 1.62655 1.71081 1.73717 1.74348 Alpha virt. eigenvalues -- 1.76476 1.77307 1.81868 1.82183 1.84875 Alpha virt. eigenvalues -- 1.87323 1.91592 1.96355 1.96590 1.99084 Alpha virt. eigenvalues -- 2.01338 2.04449 2.05873 2.08424 2.12573 Alpha virt. eigenvalues -- 2.15065 2.16643 2.19713 2.22302 2.22725 Alpha virt. eigenvalues -- 2.24507 2.26443 2.28113 2.29676 2.31643 Alpha virt. eigenvalues -- 2.33752 2.35625 2.36450 2.36715 2.37796 Alpha virt. eigenvalues -- 2.39603 2.41410 2.42218 2.44790 2.46105 Alpha virt. eigenvalues -- 2.47078 2.52103 2.53894 2.60466 2.62883 Alpha virt. eigenvalues -- 2.64616 2.66722 2.69478 2.72028 2.74320 Alpha virt. eigenvalues -- 2.75483 2.78528 2.78733 2.84431 2.85665 Alpha virt. eigenvalues -- 2.87154 2.87858 2.88321 2.91471 2.96134 Alpha virt. eigenvalues -- 2.96933 2.99968 3.04786 3.06255 3.15768 Alpha virt. eigenvalues -- 3.24287 3.28628 3.30079 3.31519 3.32577 Alpha virt. eigenvalues -- 3.34196 3.36652 3.37192 3.40488 3.44208 Alpha virt. eigenvalues -- 3.45363 3.48609 3.49934 3.51369 3.53467 Alpha virt. eigenvalues -- 3.53857 3.57023 3.58977 3.60344 3.62505 Alpha virt. eigenvalues -- 3.63077 3.64374 3.66023 3.68366 3.71103 Alpha virt. eigenvalues -- 3.71594 3.72305 3.73118 3.76278 3.77274 Alpha virt. eigenvalues -- 3.80510 3.80848 3.85631 3.91544 3.94752 Alpha virt. eigenvalues -- 3.97115 4.01072 4.10243 4.18890 4.24400 Alpha virt. eigenvalues -- 4.25369 4.26774 4.27209 4.28911 4.30357 Alpha virt. eigenvalues -- 4.37682 4.39935 4.44215 4.51391 4.53553 Alpha virt. eigenvalues -- 4.58196 4.59611 5.10995 5.43563 5.80919 Alpha virt. eigenvalues -- 6.89441 7.01734 7.05916 7.17747 7.35368 Alpha virt. eigenvalues -- 23.83922 23.92820 23.97014 23.98109 24.02623 Alpha virt. eigenvalues -- 24.04890 24.12968 49.98834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.329004 0.091506 0.076991 0.064737 -0.000993 0.104171 2 C 0.091506 5.314702 0.155798 -0.014850 0.054707 -0.044310 3 C 0.076991 0.155798 5.136852 0.106720 -0.066838 -0.044393 4 C 0.064737 -0.014850 0.106720 5.385885 0.159185 -0.105279 5 C -0.000993 0.054707 -0.066838 0.159185 5.370372 -0.004129 6 C 0.104171 -0.044310 -0.044393 -0.105279 -0.004129 5.625721 7 H -0.010930 0.011177 -0.005136 0.021543 -0.029517 0.372568 8 H -0.076921 0.007966 -0.000888 -0.013403 -0.050020 0.477431 9 H -0.005045 0.008873 0.012577 -0.038795 0.436381 -0.077313 10 O 0.008226 0.009096 -0.007250 -0.075026 0.364112 -0.190664 11 H -0.002692 -0.003678 0.010162 -0.019359 -0.022173 0.035515 12 H 0.008314 -0.015671 -0.064367 0.486322 -0.065786 -0.003024 13 H -0.005334 0.010394 -0.013747 0.394386 -0.015820 0.007600 14 H -0.028010 -0.047404 0.419209 -0.037205 -0.024993 0.022294 15 C -0.059857 -0.040548 0.164955 -0.033978 -0.086042 0.006665 16 H 0.002177 -0.020460 -0.034537 0.021599 0.001374 -0.000053 17 H -0.001377 0.026270 -0.043162 -0.020381 0.001145 0.000904 18 H -0.005566 -0.021386 -0.032286 -0.016139 -0.006433 0.002069 19 H -0.078219 0.477733 -0.065338 -0.009279 0.007460 0.005597 20 H -0.005918 0.396966 -0.044272 0.014027 -0.002607 0.012731 21 H 0.450284 -0.066855 -0.009537 0.009838 -0.000016 -0.047132 22 H 0.420885 -0.033482 0.006255 -0.007175 0.005941 -0.033750 7 8 9 10 11 12 1 C -0.010930 -0.076921 -0.005045 0.008226 -0.002692 0.008314 2 C 0.011177 0.007966 0.008873 0.009096 -0.003678 -0.015671 3 C -0.005136 -0.000888 0.012577 -0.007250 0.010162 -0.064367 4 C 0.021543 -0.013403 -0.038795 -0.075026 -0.019359 0.486322 5 C -0.029517 -0.050020 0.436381 0.364112 -0.022173 -0.065786 6 C 0.372568 0.477431 -0.077313 -0.190664 0.035515 -0.003024 7 H 0.594667 -0.040199 -0.008372 0.002629 -0.000516 -0.000139 8 H -0.040199 0.574766 0.007240 0.000515 -0.000560 0.000068 9 H -0.008372 0.007240 0.624309 -0.054572 -0.006572 0.006770 10 O 0.002629 0.000515 -0.054572 8.172658 0.267549 0.000820 11 H -0.000516 -0.000560 -0.006572 0.267549 0.449444 -0.000771 12 H -0.000139 0.000068 0.006770 0.000820 -0.000771 0.566842 13 H -0.000376 -0.000080 -0.009098 -0.007900 0.007507 -0.042415 14 H -0.000071 -0.000461 -0.000801 0.000261 0.000012 0.007614 15 C -0.000348 0.003909 0.007704 -0.000054 0.000029 -0.001053 16 H -0.000004 0.000008 0.000010 0.000039 -0.000000 -0.000326 17 H -0.000004 0.000006 0.000006 0.000002 -0.000001 -0.000253 18 H -0.000003 -0.000046 -0.000028 -0.000057 0.000000 0.003749 19 H -0.000053 0.000022 -0.000498 -0.000421 0.000015 0.000903 20 H -0.000348 0.000013 -0.000017 0.000188 -0.000010 -0.000012 21 H -0.007257 0.007174 -0.000836 -0.000185 -0.000004 -0.000366 22 H -0.005028 -0.006763 -0.000076 -0.000475 0.000027 -0.000075 13 14 15 16 17 18 1 C -0.005334 -0.028010 -0.059857 0.002177 -0.001377 -0.005566 2 C 0.010394 -0.047404 -0.040548 -0.020460 0.026270 -0.021386 3 C -0.013747 0.419209 0.164955 -0.034537 -0.043162 -0.032286 4 C 0.394386 -0.037205 -0.033978 0.021599 -0.020381 -0.016139 5 C -0.015820 -0.024993 -0.086042 0.001374 0.001145 -0.006433 6 C 0.007600 0.022294 0.006665 -0.000053 0.000904 0.002069 7 H -0.000376 -0.000071 -0.000348 -0.000004 -0.000004 -0.000003 8 H -0.000080 -0.000461 0.003909 0.000008 0.000006 -0.000046 9 H -0.009098 -0.000801 0.007704 0.000010 0.000006 -0.000028 10 O -0.007900 0.000261 -0.000054 0.000039 0.000002 -0.000057 11 H 0.007507 0.000012 0.000029 -0.000000 -0.000001 0.000000 12 H -0.042415 0.007614 -0.001053 -0.000326 -0.000253 0.003749 13 H 0.593234 -0.008231 -0.017865 -0.000165 0.004305 -0.000287 14 H -0.008231 0.632451 -0.004325 -0.007405 -0.007386 0.008251 15 C -0.017865 -0.004325 5.405341 0.404416 0.410502 0.447252 16 H -0.000165 -0.007405 0.404416 0.567738 -0.026897 -0.033020 17 H 0.004305 -0.007386 0.410502 -0.026897 0.567640 -0.032855 18 H -0.000287 0.008251 0.447252 -0.033020 -0.032855 0.556569 19 H -0.000147 0.008265 -0.000264 -0.000389 -0.000323 0.004272 20 H -0.000317 -0.007877 -0.017114 0.004287 -0.000140 -0.000117 21 H -0.000054 0.000770 0.002052 0.000013 -0.000002 0.000007 22 H 0.000134 -0.000081 -0.001931 -0.000013 0.000018 0.000022 19 20 21 22 1 C -0.078219 -0.005918 0.450284 0.420885 2 C 0.477733 0.396966 -0.066855 -0.033482 3 C -0.065338 -0.044272 -0.009537 0.006255 4 C -0.009279 0.014027 0.009838 -0.007175 5 C 0.007460 -0.002607 -0.000016 0.005941 6 C 0.005597 0.012731 -0.047132 -0.033750 7 H -0.000053 -0.000348 -0.007257 -0.005028 8 H 0.000022 0.000013 0.007174 -0.006763 9 H -0.000498 -0.000017 -0.000836 -0.000076 10 O -0.000421 0.000188 -0.000185 -0.000475 11 H 0.000015 -0.000010 -0.000004 0.000027 12 H 0.000903 -0.000012 -0.000366 -0.000075 13 H -0.000147 -0.000317 -0.000054 0.000134 14 H 0.008265 -0.007877 0.000770 -0.000081 15 C -0.000264 -0.017114 0.002052 -0.001931 16 H -0.000389 0.004287 0.000013 -0.000013 17 H -0.000323 -0.000140 -0.000002 0.000018 18 H 0.004272 -0.000117 0.000007 0.000022 19 H 0.587045 -0.040704 0.007562 -0.006677 20 H -0.040704 0.600816 -0.007394 -0.004827 21 H 0.007562 -0.007394 0.588276 -0.038892 22 H -0.006677 -0.004827 -0.038892 0.596059 Mulliken charges: 1 1 C -0.275432 2 C -0.256544 3 C 0.342233 4 C -0.273374 5 C -0.025311 6 C -0.123218 7 H 0.105717 8 H 0.110222 9 H 0.098152 10 O -0.489493 11 H 0.286076 12 H 0.112854 13 H 0.104276 14 H 0.075121 15 C -0.589445 16 H 0.121607 17 H 0.121983 18 H 0.126031 19 H 0.103439 20 H 0.102646 21 H 0.112553 22 H 0.109905 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052973 2 C -0.050458 3 C 0.417354 4 C -0.056243 5 C 0.072840 6 C 0.092721 10 O -0.203417 15 C -0.219824 Electronic spatial extent (au): = 1122.6338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8297 Y= -0.4580 Z= 1.3443 Tot= 2.3162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7959 YY= -48.2744 ZZ= -51.9726 XY= 0.9385 XZ= -2.4935 YZ= -1.9592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4483 YY= 5.0733 ZZ= 1.3750 XY= 0.9385 XZ= -2.4935 YZ= -1.9592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5000 YYY= -15.3842 ZZZ= 0.6288 XYY= -12.6360 XXY= -0.1224 XXZ= 8.2648 XZZ= -2.1867 YZZ= -0.9241 YYZ= 3.6593 XYZ= 3.9668 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -968.3551 YYYY= -481.4516 ZZZZ= -124.9413 XXXY= 16.8799 XXXZ= -10.0645 YYYX= 38.2709 YYYZ= -10.8829 ZZZX= -2.5510 ZZZY= -0.5701 XXYY= -213.4865 XXZZ= -173.3821 YYZZ= -107.5332 XXYZ= -7.7359 YYXZ= -4.5125 ZZXY= 2.4735 N-N= 4.086988238763D+02 E-N=-1.632588761415D+03 KE= 3.489105286005D+02 B after Tr= 0.003761 0.007796 -0.001582 Rot= 0.999999 -0.000558 0.000628 0.000663 Ang= -0.12 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 H,5,B8,6,A7,1,D6,0 O,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 C,3,B14,2,A13,1,D12,0 H,15,B15,3,A14,2,D13,0 H,15,B16,3,A15,2,D14,0 H,15,B17,3,A16,2,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=1.5327673 B2=1.53613011 B3=1.53773263 B4=1.52787922 B5=1.53350351 B6=1.09353255 B7=1.09620547 B8=1.09867405 B9=1.43993658 B10=0.96502078 B11=1.09700433 B12=1.09597268 B13=1.09830891 B14=1.52996116 B15=1.09330071 B16=1.09331953 B17=1.09445125 B18=1.09755798 B19=1.09449177 B20=1.09626265 B21=1.09329881 A1=112.14837398 A2=110.08393864 A3=112.15087884 A4=111.6695438 A5=110.68276057 A6=109.84336309 A7=108.70412931 A8=107.55546663 A9=108.25798504 A10=109.47933601 A11=109.95745585 A12=107.60316419 A13=111.89261638 A14=111.14421376 A15=111.29049569 A16=110.86941311 A17=109.35175736 A18=110.04733848 A19=109.28381717 A20=110.25074167 D1=53.97108146 D2=-54.79056969 D3=-54.59263533 D4=176.57759351 D5=-65.30317276 D6=64.67663166 D7=-177.94760509 D8=-179.39759277 D9=65.64868989 D10=-177.02665244 D11=-63.17289749 D12=178.48310496 D13=58.01327412 D14=178.2392879 D15=-61.81853043 D16=66.21536196 D17=-177.02393271 D18=66.50320828 D19=-176.84249252 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 cis (1R,3S)-3-methylcylcohexanol isomer 2\\0,1\ C,-0.0029422185,0.0094152757,0.0030731244\C,0.0007465858,-0.0153248202 ,1.5356363109\C,1.4247639555,-0.0037997136,2.1116028078\C,2.2155169516 ,1.1852552882,1.5410946713\C,2.2201840791,1.1941033487,0.0132481987\C, 0.8043065408,1.191948363,-0.5461062091\H,0.8416661589,1.1599714404,-1. 6385324865\H,0.3200093415,2.1348495643,-0.2667140473\H,2.7421650581,0. 2964397512,-0.3456676529\O,2.8920577585,2.3553029289,-0.5098374918\H,3 .7947766713,2.3615372458,-0.1687732581\H,1.7692484504,2.1237407592,1.8 92531632\H,3.246540016,1.1613357705,1.9120062542\H,1.9233924686,-0.925 6156053,1.7831099859\C,1.4212537884,0.0089867556,3.6415065072\H,0.8842 730347,-0.8551063411,4.041882869\H,2.4386975196,-0.0141805518,4.041030 1207\H,0.9331593533,0.9113412865,4.0227461478\H,-0.5417042623,0.860232 8573,1.9148187957\H,-0.5369891928,-0.8970802442,1.897934298\H,0.422582 4654,-0.9274195812,-0.3751609318\H,-1.0287284862,0.0569826459,-0.37216 30254\\Version=ES64L-G16RevC.01\State=1-A\HF=-350.5271998\RMSD=1.888e- 09\RMSF=1.134e-05\Dipole=0.2066626,-0.6997203,0.5459467\Quadrupole=4.4 359542,-1.8398885,-2.5960657,-0.3952851,1.1229536,2.9756642\PG=C01 [X( C7H14O1)]\\@ The archive entry for this job was punched. SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 1 hours 43 minutes 8.4 seconds. Elapsed time: 0 days 1 hours 43 minutes 12.3 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 09:27:15 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-13362/562426/Gau-4548.chk" ------------------------------------------------ C7H14O cis (1R,3S)-3-methylcylcohexanol isomer 2 ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0029422185,0.0094152757,0.0030731244 C,0,0.0007465858,-0.0153248202,1.5356363109 C,0,1.4247639555,-0.0037997136,2.1116028078 C,0,2.2155169516,1.1852552882,1.5410946713 C,0,2.2201840791,1.1941033487,0.0132481987 C,0,0.8043065408,1.191948363,-0.5461062091 H,0,0.8416661589,1.1599714404,-1.6385324865 H,0,0.3200093415,2.1348495643,-0.2667140473 H,0,2.7421650581,0.2964397512,-0.3456676529 O,0,2.8920577585,2.3553029289,-0.5098374918 H,0,3.7947766713,2.3615372458,-0.1687732581 H,0,1.7692484504,2.1237407592,1.892531632 H,0,3.246540016,1.1613357705,1.9120062542 H,0,1.9233924686,-0.9256156053,1.7831099859 C,0,1.4212537884,0.0089867556,3.6415065072 H,0,0.8842730347,-0.8551063411,4.041882869 H,0,2.4386975196,-0.0141805518,4.0410301207 H,0,0.9331593533,0.9113412865,4.0227461478 H,0,-0.5417042623,0.8602328573,1.9148187957 H,0,-0.5369891928,-0.8970802442,1.897934298 H,0,0.4225824654,-0.9274195812,-0.3751609318 H,0,-1.0287284862,0.0569826459,-0.3721630254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5335 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0963 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5361 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0945 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5377 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.53 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5279 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.097 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.096 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5224 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.4399 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0962 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.965 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0933 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0933 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.6695 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.2838 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.2507 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 109.3354 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.7209 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.4366 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.1484 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 109.3518 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 110.0473 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 108.8228 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 109.7175 calculate D2E/DX2 analytically ! ! A12 A(19,2,20) 106.5884 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.0839 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 107.6032 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 111.8926 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 107.7323 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 111.4513 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 107.8866 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.1509 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.4793 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.9575 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.46 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.6137 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.0346 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.381 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 108.8683 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 111.676 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 108.7041 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 107.5555 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 108.5739 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.0447 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.6828 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.8434 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.592 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.4229 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 107.1492 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 108.258 calculate D2E/DX2 analytically ! ! A38 A(3,15,16) 111.1442 calculate D2E/DX2 analytically ! ! A39 A(3,15,17) 111.2905 calculate D2E/DX2 analytically ! ! A40 A(3,15,18) 110.8694 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 107.8485 calculate D2E/DX2 analytically ! ! A42 A(16,15,18) 107.7596 calculate D2E/DX2 analytically ! ! A43 A(17,15,18) 107.7703 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.5926 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 66.2154 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -177.0239 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 66.5032 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,19) -172.6888 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,20) -55.9281 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -176.8425 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,19) -56.0345 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,20) 60.7262 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.62 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.5776 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.3032 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,5) -66.4458 calculate D2E/DX2 analytically ! ! D14 D(21,1,6,7) 55.5117 calculate D2E/DX2 analytically ! ! D15 D(21,1,6,8) 173.631 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 177.1735 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,7) -60.8689 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,8) 57.2503 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 53.9711 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -63.1729 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 178.4831 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -67.142 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,14) 175.714 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,15) 57.37 calculate D2E/DX2 analytically ! ! D25 D(20,2,3,4) 176.5894 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,14) 59.4455 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,15) -58.8985 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.7906 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 65.6487 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -177.0267 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 62.273 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,12) -177.2877 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) -59.963 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,5) -179.5565 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,12) -59.1172 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,13) 58.2075 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,16) 58.0133 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,17) 178.2393 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,18) -61.8185 calculate D2E/DX2 analytically ! ! D40 D(4,3,15,16) -178.2397 calculate D2E/DX2 analytically ! ! D41 D(4,3,15,17) -58.0137 calculate D2E/DX2 analytically ! ! D42 D(4,3,15,18) 61.9285 calculate D2E/DX2 analytically ! ! D43 D(14,3,15,16) -60.162 calculate D2E/DX2 analytically ! ! D44 D(14,3,15,17) 60.064 calculate D2E/DX2 analytically ! ! D45 D(14,3,15,18) -179.9938 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 56.1422 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -63.7085 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,10) 176.4193 calculate D2E/DX2 analytically ! ! D49 D(12,4,5,6) -64.8864 calculate D2E/DX2 analytically ! ! D50 D(12,4,5,9) 175.2629 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,10) 55.3907 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,6) 178.5736 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,9) 58.7229 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,10) -61.1493 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -55.2712 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -177.8621 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 65.4939 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 64.6766 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -57.9143 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -174.5583 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,1) -177.9476 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,7) 59.4615 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,8) -57.1825 calculate D2E/DX2 analytically ! ! D64 D(4,5,10,11) 58.1081 calculate D2E/DX2 analytically ! ! D65 D(6,5,10,11) -179.3976 calculate D2E/DX2 analytically ! ! D66 D(9,5,10,11) -61.9372 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 -0.002942 0.009415 0.003073 2 6 0 0.000747 -0.015325 1.535636 3 6 0 1.424764 -0.003800 2.111603 4 6 0 2.215517 1.185255 1.541095 5 6 0 2.220184 1.194103 0.013248 6 6 0 0.804307 1.191948 -0.546106 7 1 0 0.841666 1.159971 -1.638532 8 1 0 0.320009 2.134850 -0.266714 9 1 0 2.742165 0.296440 -0.345668 10 8 0 2.892058 2.355303 -0.509837 11 1 0 3.794777 2.361537 -0.168773 12 1 0 1.769248 2.123741 1.892532 13 1 0 3.246540 1.161336 1.912006 14 1 0 1.923392 -0.925616 1.783110 15 6 0 1.421254 0.008987 3.641507 16 1 0 0.884273 -0.855106 4.041883 17 1 0 2.438698 -0.014181 4.041030 18 1 0 0.933159 0.911341 4.022746 19 1 0 -0.541704 0.860233 1.914819 20 1 0 -0.536989 -0.897080 1.897934 21 1 0 0.422582 -0.927420 -0.375161 22 1 0 -1.028728 0.056983 -0.372163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532767 0.000000 3 C 2.546452 1.536130 0.000000 4 C 2.944431 2.519252 1.537733 0.000000 5 C 2.519103 2.950641 2.543768 1.527879 0.000000 6 C 1.533504 2.537099 2.979631 2.519517 1.522364 7 H 2.175319 3.487666 3.969620 3.463832 2.151710 8 H 2.166692 2.823764 3.383887 2.786189 2.138702 9 H 2.782017 3.339443 2.804259 2.151098 1.098674 10 O 3.761288 4.261868 3.819721 2.456225 1.439937 11 H 4.470423 4.790527 4.051160 2.607940 1.968597 12 H 3.343813 2.798316 2.166354 1.097004 2.144592 13 H 3.940822 3.472947 2.171692 1.095973 2.158648 14 H 2.784525 2.141597 1.098309 2.144687 2.777356 15 C 3.907241 2.540299 1.529961 2.534993 3.899622 16 H 4.224516 2.786956 2.177805 3.491307 4.713154 17 H 4.718820 3.495798 2.179646 2.781750 4.210787 18 H 4.224633 2.813151 2.175230 2.806789 4.220481 19 H 2.160770 1.097558 2.156913 2.801353 3.369787 20 H 2.167358 1.094492 2.166121 3.469834 3.940443 21 H 1.096263 2.158937 2.835742 3.368983 2.807685 22 H 1.093299 2.169043 3.491764 3.931753 3.463671 6 7 8 9 10 6 C 0.000000 7 H 1.093533 0.000000 8 H 1.096205 1.761930 0.000000 9 H 2.144156 2.455419 3.041845 0.000000 10 O 2.390275 2.628094 2.592902 2.070830 0.000000 11 H 3.233146 3.510671 3.483531 2.324631 0.965021 12 H 2.783218 3.775934 2.600531 3.048792 2.661898 13 H 3.465221 4.288327 3.776127 2.469723 2.723333 14 H 3.340910 4.150595 4.017345 2.587567 4.118294 15 C 4.395011 5.435025 4.583254 4.210106 4.990202 16 H 5.024587 6.027394 5.274679 4.901879 5.920818 17 H 5.016752 6.015528 5.259642 4.408140 5.150765 18 H 4.579275 5.667474 4.502488 4.767981 5.144572 19 H 2.824523 3.824900 2.669510 4.026346 4.461492 20 H 3.483741 4.317262 3.822662 4.148625 5.304123 21 H 2.160244 2.475670 3.065905 2.622816 4.110075 22 H 2.162966 2.513693 2.479464 3.778582 4.546845 11 12 13 14 15 11 H 0.000000 12 H 2.899705 0.000000 13 H 2.463877 1.763234 0.000000 14 H 4.256442 3.055210 2.474409 0.000000 15 C 5.068169 2.766261 2.765999 2.139921 0.000000 16 H 6.045449 3.778415 3.765995 2.487327 1.093301 17 H 5.020501 3.104016 2.562653 2.488867 1.093320 18 H 5.278329 2.589743 3.141568 3.061200 1.094451 19 H 5.039875 2.633904 3.800193 3.046851 2.749414 20 H 5.801212 3.800542 4.307246 2.463225 2.774116 21 H 4.715032 4.033053 4.191512 2.628796 4.243562 22 H 5.349630 4.150784 4.971413 3.784933 4.702580 16 17 18 19 20 16 H 0.000000 17 H 1.767312 0.000000 18 H 1.767228 1.767362 0.000000 19 H 3.082240 3.764063 2.573168 0.000000 20 H 2.572599 3.771881 3.153815 1.757401 0.000000 21 H 4.441696 4.939784 4.794092 3.060973 2.467521 22 H 4.896456 5.612876 4.888165 2.472385 2.511053 21 22 21 H 0.000000 22 H 1.753670 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 -0.113313 1.850940 0.184981 2 6 0 1.191220 1.151385 -0.212754 3 6 0 1.267666 -0.283600 0.330080 4 6 0 0.021506 -1.076847 -0.097081 5 6 0 -1.274207 -0.380849 0.316598 6 6 0 -1.343189 1.036612 -0.234434 7 1 0 -2.261927 1.519547 0.109815 8 1 0 -1.397427 0.980969 -1.327882 9 1 0 -1.318370 -0.335010 1.413426 10 8 0 -2.433885 -1.089004 -0.159932 11 1 0 -2.405253 -1.987242 0.191656 12 1 0 0.019309 -1.195257 -1.187674 13 1 0 0.052559 -2.083527 0.335108 14 1 0 1.266794 -0.224343 1.426789 15 6 0 2.554970 -0.988919 -0.101376 16 1 0 3.437851 -0.436763 0.231721 17 1 0 2.613707 -1.997900 0.315583 18 1 0 2.606227 -1.074386 -1.191281 19 1 0 1.268350 1.120573 -1.307165 20 1 0 2.050170 1.727739 0.144924 21 1 0 -0.128600 1.998097 1.271214 22 1 0 -0.160237 2.847203 -0.262858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9840426 1.6008783 1.1214846 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 408.6988238763 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= 1.24D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562426/Gau-4548.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= 6651363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1467 161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1483 634. Error on total polarization charges = 0.01541 SCF Done: E(RB3LYP) = -350.527199810 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -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 0.71843783D+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= 5.60D+01 1.98D+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= 3.00D+00 2.52D-01. 66 vectors produced by pass 2 Test12= 1.24D-14 1.45D-09 XBig12= 5.99D-02 2.38D-02. 66 vectors produced by pass 3 Test12= 1.24D-14 1.45D-09 XBig12= 1.79D-04 2.17D-03. 66 vectors produced by pass 4 Test12= 1.24D-14 1.45D-09 XBig12= 2.63D-07 5.10D-05. 37 vectors produced by pass 5 Test12= 1.24D-14 1.45D-09 XBig12= 2.67D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.24D-14 1.45D-09 XBig12= 3.03D-13 6.74D-08. 1 vectors produced by pass 7 Test12= 1.24D-14 1.45D-09 XBig12= 3.90D-16 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 374 with 69 vectors. Isotropic polarizability for W= 0.000000 115.09 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 -- -19.12628 -10.21739 -10.17075 -10.16319 -10.16157 Alpha occ. eigenvalues -- -10.16085 -10.15969 -10.15468 -1.02351 -0.83434 Alpha occ. eigenvalues -- -0.76546 -0.73509 -0.67895 -0.61534 -0.58513 Alpha occ. eigenvalues -- -0.55715 -0.50975 -0.47541 -0.45903 -0.44465 Alpha occ. eigenvalues -- -0.43050 -0.39323 -0.38968 -0.38544 -0.37107 Alpha occ. eigenvalues -- -0.36990 -0.33909 -0.33467 -0.32099 -0.31887 Alpha occ. eigenvalues -- -0.30203 -0.27777 Alpha virt. eigenvalues -- 0.00466 0.01392 0.01862 0.01987 0.04048 Alpha virt. eigenvalues -- 0.04333 0.05347 0.05488 0.06079 0.07431 Alpha virt. eigenvalues -- 0.08103 0.08661 0.09003 0.09368 0.09787 Alpha virt. eigenvalues -- 0.10068 0.11856 0.12762 0.13065 0.13908 Alpha virt. eigenvalues -- 0.14207 0.14994 0.15403 0.16005 0.17202 Alpha virt. eigenvalues -- 0.17391 0.18515 0.18888 0.19107 0.19563 Alpha virt. eigenvalues -- 0.20514 0.21018 0.21466 0.22453 0.22991 Alpha virt. eigenvalues -- 0.23217 0.24048 0.24902 0.24947 0.26379 Alpha virt. eigenvalues -- 0.26946 0.27848 0.28383 0.28817 0.29102 Alpha virt. eigenvalues -- 0.29342 0.30148 0.31350 0.31426 0.32262 Alpha virt. eigenvalues -- 0.34228 0.34973 0.37013 0.38045 0.40127 Alpha virt. eigenvalues -- 0.40365 0.42366 0.43515 0.45997 0.48033 Alpha virt. eigenvalues -- 0.49432 0.49698 0.51952 0.52905 0.53899 Alpha virt. eigenvalues -- 0.55322 0.56261 0.56885 0.58605 0.59170 Alpha virt. eigenvalues -- 0.59941 0.60519 0.61726 0.62562 0.63973 Alpha virt. eigenvalues -- 0.64785 0.65425 0.66035 0.67848 0.68540 Alpha virt. eigenvalues -- 0.69192 0.70721 0.71797 0.72282 0.73721 Alpha virt. eigenvalues -- 0.74546 0.74701 0.75460 0.75699 0.77895 Alpha virt. eigenvalues -- 0.84346 0.84668 0.85409 0.87707 0.88720 Alpha virt. eigenvalues -- 0.90464 0.91659 0.94868 0.95755 0.96922 Alpha virt. eigenvalues -- 0.98545 1.00772 1.01969 1.04691 1.07547 Alpha virt. eigenvalues -- 1.08862 1.09912 1.12666 1.13815 1.14839 Alpha virt. eigenvalues -- 1.18141 1.20958 1.22692 1.23554 1.26877 Alpha virt. eigenvalues -- 1.27048 1.28128 1.29494 1.29718 1.30979 Alpha virt. eigenvalues -- 1.31624 1.32532 1.34181 1.35817 1.37278 Alpha virt. eigenvalues -- 1.39073 1.40342 1.41317 1.42453 1.44577 Alpha virt. eigenvalues -- 1.47640 1.49170 1.52784 1.53997 1.55257 Alpha virt. eigenvalues -- 1.58723 1.62655 1.71081 1.73717 1.74348 Alpha virt. eigenvalues -- 1.76476 1.77307 1.81868 1.82183 1.84875 Alpha virt. eigenvalues -- 1.87323 1.91592 1.96355 1.96590 1.99084 Alpha virt. eigenvalues -- 2.01338 2.04449 2.05873 2.08424 2.12573 Alpha virt. eigenvalues -- 2.15065 2.16643 2.19713 2.22302 2.22725 Alpha virt. eigenvalues -- 2.24507 2.26443 2.28113 2.29676 2.31643 Alpha virt. eigenvalues -- 2.33752 2.35625 2.36450 2.36715 2.37796 Alpha virt. eigenvalues -- 2.39603 2.41410 2.42218 2.44790 2.46105 Alpha virt. eigenvalues -- 2.47078 2.52103 2.53894 2.60466 2.62883 Alpha virt. eigenvalues -- 2.64616 2.66722 2.69478 2.72028 2.74320 Alpha virt. eigenvalues -- 2.75483 2.78528 2.78733 2.84431 2.85665 Alpha virt. eigenvalues -- 2.87154 2.87858 2.88321 2.91471 2.96134 Alpha virt. eigenvalues -- 2.96933 2.99968 3.04786 3.06255 3.15768 Alpha virt. eigenvalues -- 3.24287 3.28628 3.30079 3.31519 3.32577 Alpha virt. eigenvalues -- 3.34196 3.36652 3.37192 3.40488 3.44208 Alpha virt. eigenvalues -- 3.45363 3.48609 3.49934 3.51369 3.53467 Alpha virt. eigenvalues -- 3.53857 3.57023 3.58977 3.60344 3.62505 Alpha virt. eigenvalues -- 3.63077 3.64374 3.66023 3.68366 3.71103 Alpha virt. eigenvalues -- 3.71594 3.72305 3.73118 3.76278 3.77274 Alpha virt. eigenvalues -- 3.80510 3.80848 3.85631 3.91544 3.94752 Alpha virt. eigenvalues -- 3.97115 4.01072 4.10243 4.18890 4.24400 Alpha virt. eigenvalues -- 4.25369 4.26774 4.27209 4.28911 4.30357 Alpha virt. eigenvalues -- 4.37682 4.39935 4.44215 4.51391 4.53553 Alpha virt. eigenvalues -- 4.58196 4.59611 5.10995 5.43563 5.80919 Alpha virt. eigenvalues -- 6.89441 7.01734 7.05916 7.17747 7.35368 Alpha virt. eigenvalues -- 23.83922 23.92820 23.97014 23.98109 24.02623 Alpha virt. eigenvalues -- 24.04890 24.12968 49.98834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.329004 0.091506 0.076991 0.064737 -0.000993 0.104171 2 C 0.091506 5.314702 0.155798 -0.014850 0.054707 -0.044310 3 C 0.076991 0.155798 5.136852 0.106720 -0.066838 -0.044393 4 C 0.064737 -0.014850 0.106720 5.385885 0.159185 -0.105279 5 C -0.000993 0.054707 -0.066838 0.159185 5.370372 -0.004129 6 C 0.104171 -0.044310 -0.044393 -0.105279 -0.004129 5.625721 7 H -0.010930 0.011177 -0.005136 0.021543 -0.029517 0.372568 8 H -0.076921 0.007966 -0.000888 -0.013403 -0.050020 0.477431 9 H -0.005045 0.008873 0.012577 -0.038795 0.436381 -0.077313 10 O 0.008226 0.009096 -0.007250 -0.075026 0.364112 -0.190664 11 H -0.002692 -0.003678 0.010162 -0.019359 -0.022173 0.035515 12 H 0.008314 -0.015671 -0.064367 0.486322 -0.065786 -0.003024 13 H -0.005334 0.010394 -0.013747 0.394386 -0.015820 0.007600 14 H -0.028010 -0.047404 0.419209 -0.037205 -0.024993 0.022294 15 C -0.059857 -0.040548 0.164955 -0.033978 -0.086042 0.006665 16 H 0.002177 -0.020460 -0.034537 0.021599 0.001374 -0.000053 17 H -0.001377 0.026270 -0.043162 -0.020381 0.001145 0.000904 18 H -0.005566 -0.021386 -0.032286 -0.016139 -0.006433 0.002069 19 H -0.078219 0.477733 -0.065338 -0.009279 0.007460 0.005597 20 H -0.005918 0.396966 -0.044272 0.014027 -0.002607 0.012731 21 H 0.450284 -0.066855 -0.009538 0.009838 -0.000016 -0.047132 22 H 0.420885 -0.033482 0.006255 -0.007175 0.005941 -0.033750 7 8 9 10 11 12 1 C -0.010930 -0.076921 -0.005045 0.008226 -0.002692 0.008314 2 C 0.011177 0.007966 0.008873 0.009096 -0.003678 -0.015671 3 C -0.005136 -0.000888 0.012577 -0.007250 0.010162 -0.064367 4 C 0.021543 -0.013403 -0.038795 -0.075026 -0.019359 0.486322 5 C -0.029517 -0.050020 0.436381 0.364112 -0.022173 -0.065786 6 C 0.372568 0.477431 -0.077313 -0.190664 0.035515 -0.003024 7 H 0.594667 -0.040199 -0.008372 0.002629 -0.000516 -0.000139 8 H -0.040199 0.574766 0.007240 0.000515 -0.000560 0.000068 9 H -0.008372 0.007240 0.624309 -0.054572 -0.006572 0.006770 10 O 0.002629 0.000515 -0.054572 8.172658 0.267550 0.000820 11 H -0.000516 -0.000560 -0.006572 0.267550 0.449444 -0.000771 12 H -0.000139 0.000068 0.006770 0.000820 -0.000771 0.566842 13 H -0.000376 -0.000080 -0.009098 -0.007900 0.007507 -0.042415 14 H -0.000071 -0.000461 -0.000801 0.000261 0.000012 0.007614 15 C -0.000348 0.003909 0.007704 -0.000054 0.000029 -0.001053 16 H -0.000004 0.000008 0.000010 0.000039 -0.000000 -0.000326 17 H -0.000004 0.000006 0.000006 0.000002 -0.000001 -0.000253 18 H -0.000003 -0.000046 -0.000028 -0.000057 0.000000 0.003749 19 H -0.000053 0.000022 -0.000498 -0.000421 0.000015 0.000903 20 H -0.000348 0.000013 -0.000017 0.000188 -0.000010 -0.000012 21 H -0.007257 0.007174 -0.000836 -0.000185 -0.000004 -0.000366 22 H -0.005028 -0.006763 -0.000076 -0.000475 0.000027 -0.000075 13 14 15 16 17 18 1 C -0.005334 -0.028010 -0.059857 0.002177 -0.001377 -0.005566 2 C 0.010394 -0.047404 -0.040548 -0.020460 0.026270 -0.021386 3 C -0.013747 0.419209 0.164955 -0.034537 -0.043162 -0.032286 4 C 0.394386 -0.037205 -0.033978 0.021599 -0.020381 -0.016139 5 C -0.015820 -0.024993 -0.086042 0.001374 0.001145 -0.006433 6 C 0.007600 0.022294 0.006665 -0.000053 0.000904 0.002069 7 H -0.000376 -0.000071 -0.000348 -0.000004 -0.000004 -0.000003 8 H -0.000080 -0.000461 0.003909 0.000008 0.000006 -0.000046 9 H -0.009098 -0.000801 0.007704 0.000010 0.000006 -0.000028 10 O -0.007900 0.000261 -0.000054 0.000039 0.000002 -0.000057 11 H 0.007507 0.000012 0.000029 -0.000000 -0.000001 0.000000 12 H -0.042415 0.007614 -0.001053 -0.000326 -0.000253 0.003749 13 H 0.593234 -0.008231 -0.017865 -0.000165 0.004305 -0.000287 14 H -0.008231 0.632451 -0.004325 -0.007405 -0.007386 0.008251 15 C -0.017865 -0.004325 5.405341 0.404416 0.410502 0.447252 16 H -0.000165 -0.007405 0.404416 0.567738 -0.026897 -0.033020 17 H 0.004305 -0.007386 0.410502 -0.026897 0.567640 -0.032855 18 H -0.000287 0.008251 0.447252 -0.033020 -0.032855 0.556569 19 H -0.000147 0.008265 -0.000264 -0.000389 -0.000323 0.004272 20 H -0.000317 -0.007877 -0.017114 0.004287 -0.000140 -0.000117 21 H -0.000054 0.000770 0.002052 0.000013 -0.000002 0.000007 22 H 0.000134 -0.000081 -0.001931 -0.000013 0.000018 0.000022 19 20 21 22 1 C -0.078219 -0.005918 0.450284 0.420885 2 C 0.477733 0.396966 -0.066855 -0.033482 3 C -0.065338 -0.044272 -0.009538 0.006255 4 C -0.009279 0.014027 0.009838 -0.007175 5 C 0.007460 -0.002607 -0.000016 0.005941 6 C 0.005597 0.012731 -0.047132 -0.033750 7 H -0.000053 -0.000348 -0.007257 -0.005028 8 H 0.000022 0.000013 0.007174 -0.006763 9 H -0.000498 -0.000017 -0.000836 -0.000076 10 O -0.000421 0.000188 -0.000185 -0.000475 11 H 0.000015 -0.000010 -0.000004 0.000027 12 H 0.000903 -0.000012 -0.000366 -0.000075 13 H -0.000147 -0.000317 -0.000054 0.000134 14 H 0.008265 -0.007877 0.000770 -0.000081 15 C -0.000264 -0.017114 0.002052 -0.001931 16 H -0.000389 0.004287 0.000013 -0.000013 17 H -0.000323 -0.000140 -0.000002 0.000018 18 H 0.004272 -0.000117 0.000007 0.000022 19 H 0.587045 -0.040704 0.007562 -0.006677 20 H -0.040704 0.600816 -0.007394 -0.004827 21 H 0.007562 -0.007394 0.588276 -0.038892 22 H -0.006677 -0.004827 -0.038892 0.596059 Mulliken charges: 1 1 C -0.275432 2 C -0.256544 3 C 0.342233 4 C -0.273374 5 C -0.025311 6 C -0.123218 7 H 0.105717 8 H 0.110222 9 H 0.098152 10 O -0.489493 11 H 0.286076 12 H 0.112854 13 H 0.104276 14 H 0.075121 15 C -0.589445 16 H 0.121607 17 H 0.121983 18 H 0.126031 19 H 0.103439 20 H 0.102646 21 H 0.112553 22 H 0.109905 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052973 2 C -0.050458 3 C 0.417354 4 C -0.056243 5 C 0.072841 6 C 0.092721 10 O -0.203417 15 C -0.219824 APT charges: 1 1 C 0.158169 2 C 0.117320 3 C 0.160615 4 C 0.038427 5 C 0.673945 6 C 0.083908 7 H -0.056300 8 H -0.047694 9 H -0.110574 10 O -0.837475 11 H 0.294435 12 H -0.046188 13 H -0.065503 14 H -0.086585 15 C 0.097813 16 H -0.044078 17 H -0.043104 18 H -0.033847 19 H -0.060955 20 H -0.065470 21 H -0.062460 22 H -0.064400 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031309 2 C -0.009105 3 C 0.074030 4 C -0.073264 5 C 0.563372 6 C -0.020085 10 O -0.543040 15 C -0.023216 Electronic spatial extent (au): = 1122.6338 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8297 Y= -0.4580 Z= 1.3443 Tot= 2.3162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7959 YY= -48.2744 ZZ= -51.9726 XY= 0.9385 XZ= -2.4935 YZ= -1.9592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4483 YY= 5.0733 ZZ= 1.3750 XY= 0.9385 XZ= -2.4935 YZ= -1.9592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5000 YYY= -15.3842 ZZZ= 0.6288 XYY= -12.6360 XXY= -0.1224 XXZ= 8.2648 XZZ= -2.1867 YZZ= -0.9241 YYZ= 3.6593 XYZ= 3.9668 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -968.3551 YYYY= -481.4516 ZZZZ= -124.9413 XXXY= 16.8799 XXXZ= -10.0646 YYYX= 38.2709 YYYZ= -10.8829 ZZZX= -2.5510 ZZZY= -0.5701 XXYY= -213.4865 XXZZ= -173.3821 YYZZ= -107.5332 XXYZ= -7.7359 YYXZ= -4.5125 ZZXY= 2.4735 N-N= 4.086988238763D+02 E-N=-1.632588762347D+03 KE= 3.489105287455D+02 Exact polarizability: 121.604 0.103 117.139 0.231 0.776 106.528 Approx polarizability: 120.087 1.418 120.038 0.868 0.347 118.847 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 --- -13.2271 -9.0592 -0.0003 0.0007 0.0012 4.1606 Low frequencies --- 147.5952 156.2860 233.0784 Diagonal vibrational polarizability: 33.4182059 10.1825864 51.5834781 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 -- 147.5946 156.2853 233.0781 Red. masses -- 2.3094 2.6440 1.0777 Frc consts -- 0.0296 0.0380 0.0345 IR Inten -- 1.7453 2.9529 1.9044 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.01 0.00 -0.02 2 6 -0.02 -0.02 -0.14 0.04 0.02 0.14 -0.01 -0.02 -0.03 3 6 -0.03 0.01 -0.06 -0.03 -0.04 -0.02 0.00 -0.00 0.01 4 6 0.01 0.02 -0.16 -0.01 0.02 -0.19 -0.00 -0.02 0.04 5 6 0.03 -0.04 -0.00 0.04 0.01 -0.06 -0.01 -0.00 0.02 6 6 -0.04 0.02 0.15 0.01 -0.02 -0.13 -0.00 -0.00 0.02 7 1 0.02 -0.00 0.36 -0.02 -0.03 -0.20 0.01 0.00 0.03 8 1 -0.25 0.12 0.16 0.09 -0.06 -0.13 -0.02 -0.00 0.02 9 1 0.12 -0.17 0.01 0.22 0.09 -0.05 -0.04 -0.01 0.01 10 8 -0.01 0.01 0.02 -0.05 -0.01 0.21 0.00 0.01 -0.02 11 1 0.03 -0.03 -0.10 0.04 0.00 0.22 -0.06 0.03 0.04 12 1 -0.01 0.17 -0.18 -0.00 0.18 -0.21 -0.01 -0.07 0.05 13 1 0.03 -0.04 -0.29 -0.02 -0.05 -0.34 -0.00 0.00 0.09 14 1 -0.17 0.07 -0.06 -0.13 -0.17 -0.01 0.02 0.01 0.01 15 6 0.04 -0.01 0.19 0.02 0.01 0.03 0.01 0.03 -0.01 16 1 -0.02 0.03 0.30 -0.02 -0.07 0.27 0.00 -0.25 0.47 17 1 -0.02 0.02 0.27 -0.06 -0.07 -0.15 -0.22 -0.18 -0.47 18 1 0.23 -0.09 0.20 0.18 0.22 0.02 0.27 0.54 -0.04 19 1 -0.12 -0.08 -0.14 0.24 0.14 0.15 -0.05 -0.06 -0.03 20 1 0.02 -0.02 -0.24 -0.03 -0.01 0.35 0.01 -0.01 -0.08 21 1 0.17 0.03 -0.02 -0.16 0.03 -0.04 0.03 0.03 -0.02 22 1 -0.01 -0.01 -0.04 0.01 -0.01 -0.07 0.00 -0.01 -0.04 4 5 6 A A A Frequencies -- 246.5505 268.4315 285.6224 Red. masses -- 1.3944 1.6482 1.9126 Frc consts -- 0.0499 0.0700 0.0919 IR Inten -- 79.8894 100.1295 2.4311 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.05 -0.01 0.04 -0.05 -0.01 -0.04 0.15 2 6 -0.02 -0.03 -0.02 0.03 0.04 0.03 -0.03 0.05 -0.09 3 6 0.00 -0.02 -0.02 0.01 0.03 0.02 0.01 0.06 -0.06 4 6 0.00 -0.06 -0.00 0.02 0.07 -0.02 0.01 0.05 0.00 5 6 -0.00 -0.02 -0.03 0.00 -0.00 0.01 0.00 0.05 -0.05 6 6 0.03 -0.02 -0.02 -0.04 0.01 0.05 0.02 0.03 -0.09 7 1 0.01 -0.03 -0.05 -0.01 0.02 0.14 -0.03 0.03 -0.22 8 1 0.07 0.00 -0.02 -0.15 0.03 0.05 0.20 0.07 -0.10 9 1 -0.01 -0.01 -0.03 -0.03 -0.05 0.01 0.01 0.13 -0.05 10 8 -0.06 0.06 -0.02 0.08 -0.09 -0.06 0.04 -0.07 0.04 11 1 -0.54 0.29 0.62 -0.35 0.20 0.70 0.09 -0.01 0.17 12 1 0.00 -0.11 0.00 0.02 0.17 -0.03 0.00 -0.04 0.01 13 1 -0.00 -0.04 0.04 0.02 0.04 -0.12 0.01 0.08 0.08 14 1 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 0.14 -0.07 15 6 0.08 0.09 0.01 -0.07 -0.09 -0.01 -0.04 -0.09 0.05 16 1 0.00 0.23 -0.02 0.02 -0.21 -0.04 0.01 -0.23 0.15 17 1 0.22 0.12 0.08 -0.19 -0.10 -0.02 -0.25 -0.10 0.06 18 1 0.09 0.03 0.02 -0.11 -0.10 -0.01 0.07 -0.10 0.05 19 1 -0.07 -0.02 -0.03 0.12 0.05 0.04 -0.21 0.07 -0.11 20 1 0.00 -0.04 -0.06 -0.01 0.06 0.10 0.01 0.07 -0.21 21 1 0.01 -0.13 0.06 -0.01 0.15 -0.07 0.00 -0.40 0.20 22 1 0.01 -0.00 0.13 -0.02 -0.01 -0.15 -0.03 0.10 0.47 7 8 9 A A A Frequencies -- 370.4179 414.9774 418.3454 Red. masses -- 2.8432 3.7759 3.5666 Frc consts -- 0.2298 0.3831 0.3678 IR Inten -- 6.6118 4.6380 1.1074 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.15 -0.11 -0.03 -0.16 -0.09 -0.03 2 6 -0.04 -0.17 0.02 0.22 0.06 -0.03 -0.02 0.01 0.03 3 6 -0.01 -0.12 0.07 0.04 0.07 -0.07 0.20 -0.02 -0.02 4 6 -0.06 0.05 -0.00 -0.10 0.12 0.04 0.07 0.07 0.04 5 6 -0.04 0.14 -0.06 -0.21 -0.02 0.06 -0.04 0.06 -0.02 6 6 -0.10 0.17 -0.03 0.00 -0.01 0.01 -0.20 0.02 -0.02 7 1 -0.02 0.21 0.11 0.12 0.23 -0.02 -0.15 -0.01 0.16 8 1 -0.19 0.29 -0.03 -0.01 -0.06 0.02 -0.37 0.05 -0.01 9 1 -0.04 0.21 -0.06 -0.32 -0.04 0.05 -0.04 0.09 -0.02 10 8 0.10 -0.13 0.02 -0.16 -0.16 -0.02 -0.07 0.10 0.00 11 1 0.27 -0.05 0.20 -0.02 -0.17 -0.05 -0.06 0.05 -0.12 12 1 -0.01 0.10 -0.01 -0.21 0.15 0.03 0.09 0.01 0.05 13 1 -0.26 0.02 -0.05 -0.01 0.10 -0.02 0.00 0.08 0.07 14 1 0.00 -0.15 0.08 0.05 0.11 -0.07 0.28 -0.04 -0.02 15 6 0.07 0.07 -0.02 0.07 0.06 0.00 0.23 -0.15 -0.01 16 1 -0.03 0.24 -0.05 -0.00 0.13 0.07 0.26 -0.23 0.03 17 1 0.31 0.06 -0.07 0.11 0.07 0.02 0.10 -0.13 0.05 18 1 0.02 0.14 -0.03 0.17 0.07 0.01 0.29 -0.21 -0.00 19 1 -0.13 -0.30 0.01 0.42 0.19 -0.02 0.07 0.08 0.04 20 1 0.01 -0.16 -0.13 0.14 0.03 0.22 -0.16 0.18 0.11 21 1 0.04 -0.06 0.01 0.20 -0.22 -0.01 -0.21 -0.15 -0.03 22 1 0.21 0.01 0.05 0.06 -0.05 0.10 -0.10 -0.06 0.04 10 11 12 A A A Frequencies -- 450.9852 490.6614 548.0990 Red. masses -- 1.8255 2.4615 2.2494 Frc consts -- 0.2188 0.3491 0.3981 IR Inten -- 1.5633 9.8589 7.1470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.00 -0.06 0.01 0.01 0.01 0.19 0.07 2 6 -0.01 -0.06 -0.03 -0.05 -0.01 0.00 -0.06 0.02 0.02 3 6 0.04 0.04 0.15 -0.03 -0.07 -0.12 0.07 -0.02 0.02 4 6 0.04 0.13 -0.03 -0.11 0.05 -0.00 0.01 -0.01 -0.01 5 6 -0.01 -0.02 0.05 -0.02 0.06 0.21 -0.06 -0.03 -0.02 6 6 0.02 -0.07 -0.03 0.03 -0.05 -0.00 0.07 0.04 0.01 7 1 -0.01 -0.02 -0.16 -0.07 0.01 -0.35 -0.04 0.03 -0.26 8 1 0.12 -0.19 -0.03 0.29 -0.35 0.00 0.35 0.02 -0.00 9 1 -0.03 -0.04 0.05 -0.12 0.03 0.20 -0.10 -0.08 -0.02 10 8 -0.03 0.05 -0.00 0.14 0.04 -0.06 -0.12 -0.10 -0.00 11 1 -0.10 0.03 -0.05 0.02 0.06 0.00 -0.04 -0.09 0.01 12 1 0.12 0.53 -0.07 -0.40 0.25 -0.02 0.04 0.08 -0.02 13 1 0.05 -0.03 -0.40 -0.12 -0.03 -0.20 0.01 -0.04 -0.10 14 1 0.06 0.05 0.15 -0.01 -0.10 -0.12 0.12 -0.07 0.02 15 6 -0.03 0.02 -0.01 0.07 -0.02 0.01 0.11 -0.07 -0.02 16 1 0.04 -0.03 -0.12 -0.04 0.08 0.14 0.13 -0.10 -0.01 17 1 -0.00 -0.02 -0.12 0.11 0.01 0.09 0.07 -0.06 0.02 18 1 -0.22 0.12 -0.03 0.28 -0.08 0.02 0.12 -0.11 -0.01 19 1 -0.19 -0.31 -0.04 -0.03 0.10 -0.00 -0.37 -0.10 0.00 20 1 0.02 0.05 -0.30 -0.05 -0.06 0.07 0.07 0.03 -0.31 21 1 0.01 -0.14 0.01 -0.08 0.07 -0.00 -0.01 0.50 0.02 22 1 -0.01 -0.07 0.05 -0.05 -0.02 -0.06 0.02 0.05 -0.26 13 14 15 A A A Frequencies -- 780.8181 841.1484 866.9781 Red. masses -- 1.9429 2.1756 1.4923 Frc consts -- 0.6979 0.9069 0.6609 IR Inten -- 0.7557 3.4239 1.2917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.05 0.02 0.03 -0.02 0.03 -0.03 -0.03 2 6 0.03 0.10 -0.08 -0.10 -0.13 -0.00 -0.08 0.03 0.07 3 6 -0.02 -0.06 0.10 0.01 0.01 -0.08 -0.00 0.02 -0.03 4 6 -0.03 -0.13 0.02 0.17 -0.02 0.04 -0.03 -0.01 0.07 5 6 0.01 -0.04 0.06 0.01 -0.03 0.09 0.02 -0.02 0.00 6 6 -0.02 0.05 -0.05 -0.04 0.13 -0.02 0.12 -0.02 -0.07 7 1 -0.02 -0.02 0.06 -0.09 0.16 -0.20 0.32 -0.01 0.44 8 1 -0.17 -0.01 -0.03 0.11 -0.01 -0.02 -0.36 0.19 -0.05 9 1 -0.05 -0.01 0.06 -0.07 -0.08 0.08 -0.10 0.17 -0.01 10 8 0.00 -0.01 -0.01 -0.05 -0.03 -0.01 -0.01 -0.01 -0.00 11 1 -0.05 -0.02 -0.04 -0.12 -0.05 -0.06 -0.00 -0.02 -0.02 12 1 -0.04 0.23 -0.02 0.17 0.20 0.02 -0.11 0.28 0.03 13 1 -0.07 -0.27 -0.31 0.34 -0.10 -0.17 0.04 -0.13 -0.21 14 1 -0.03 0.03 0.09 0.13 0.08 -0.08 0.18 -0.06 -0.03 15 6 0.05 -0.04 0.01 -0.06 0.05 -0.01 -0.01 0.01 -0.03 16 1 0.07 -0.02 -0.09 -0.06 -0.02 0.10 -0.05 -0.01 0.12 17 1 0.18 -0.09 -0.14 -0.25 0.09 0.13 -0.14 0.08 0.15 18 1 -0.11 0.09 -0.01 0.09 -0.10 0.01 0.22 -0.14 -0.01 19 1 0.21 0.06 -0.06 0.22 0.10 0.02 -0.25 0.01 0.05 20 1 0.01 0.04 0.06 -0.18 -0.23 0.36 -0.01 0.03 -0.09 21 1 0.03 -0.38 0.02 0.09 -0.10 -0.00 -0.20 -0.07 -0.03 22 1 -0.09 0.36 0.44 0.31 0.09 0.09 0.05 -0.01 -0.00 16 17 18 A A A Frequencies -- 883.3130 909.4189 945.0521 Red. masses -- 1.8180 1.8648 1.9257 Frc consts -- 0.8358 0.9087 1.0133 IR Inten -- 11.7276 5.4011 15.9029 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.02 -0.04 0.07 0.05 -0.01 0.05 -0.10 2 6 0.14 -0.01 0.08 0.05 -0.03 -0.07 -0.09 -0.02 0.04 3 6 0.01 -0.01 -0.05 -0.04 -0.08 -0.02 -0.06 -0.02 0.02 4 6 0.03 0.02 -0.02 0.03 0.11 0.11 0.02 0.15 -0.04 5 6 0.01 -0.04 0.07 0.05 -0.00 -0.10 0.06 0.01 0.03 6 6 -0.13 -0.02 -0.08 -0.00 -0.08 0.01 0.10 -0.01 0.04 7 1 -0.13 -0.08 -0.00 -0.12 -0.33 0.06 0.14 0.04 0.06 8 1 -0.29 -0.17 -0.06 0.04 0.09 0.00 -0.04 -0.23 0.06 9 1 0.02 -0.04 0.06 -0.00 0.09 -0.10 0.13 -0.21 0.03 10 8 0.01 0.01 -0.01 -0.02 0.01 0.01 -0.06 -0.04 -0.02 11 1 -0.14 -0.02 -0.08 0.01 0.01 0.01 -0.03 -0.03 0.01 12 1 -0.09 -0.13 -0.01 0.21 0.29 0.09 0.04 -0.26 0.01 13 1 0.18 0.08 0.11 -0.04 0.03 -0.08 0.04 0.33 0.37 14 1 0.02 -0.23 -0.03 0.21 0.06 -0.03 -0.13 -0.22 0.03 15 6 -0.06 0.02 -0.01 -0.06 -0.05 -0.02 0.03 -0.05 -0.02 16 1 -0.14 0.09 0.10 -0.37 0.31 0.20 -0.05 0.06 0.02 17 1 -0.07 0.07 0.10 0.28 -0.01 0.03 0.16 -0.04 -0.02 18 1 0.11 -0.05 0.00 0.25 0.05 -0.02 0.11 -0.02 -0.02 19 1 -0.25 -0.28 0.05 0.17 0.11 -0.06 0.04 -0.19 0.05 20 1 0.38 -0.08 -0.38 0.09 -0.20 0.12 -0.13 0.02 0.04 21 1 -0.21 -0.05 0.04 0.07 0.11 0.04 0.01 -0.38 -0.04 22 1 0.15 0.16 0.15 -0.18 0.04 -0.01 -0.03 0.23 0.30 19 20 21 A A A Frequencies -- 977.5613 988.9240 1014.1221 Red. masses -- 1.8385 1.3927 3.4881 Frc consts -- 1.0351 0.8025 2.1136 IR Inten -- 2.6142 3.5081 104.8713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.02 -0.03 -0.00 -0.05 -0.11 0.01 0.03 2 6 0.02 0.12 -0.00 0.03 0.03 0.00 0.08 -0.06 -0.03 3 6 0.02 -0.10 -0.01 0.07 -0.02 0.04 0.11 -0.06 -0.05 4 6 0.11 -0.04 -0.02 -0.04 -0.05 -0.01 0.04 -0.04 -0.02 5 6 -0.02 0.03 0.06 -0.01 0.02 -0.04 0.18 0.23 0.09 6 6 0.02 0.08 0.01 0.00 0.01 0.07 0.06 -0.03 0.02 7 1 0.16 0.39 -0.06 -0.06 0.04 -0.15 0.02 -0.23 0.18 8 1 0.06 0.04 0.01 0.20 -0.07 0.06 -0.06 -0.05 0.03 9 1 -0.04 -0.02 0.06 0.05 -0.09 -0.03 0.01 0.33 0.07 10 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.17 -0.09 -0.09 11 1 0.00 -0.01 0.00 0.10 0.03 0.06 0.18 -0.01 0.10 12 1 0.12 -0.05 -0.01 0.09 -0.02 -0.02 -0.28 -0.00 -0.02 13 1 0.19 -0.04 -0.01 -0.24 -0.07 -0.04 -0.13 -0.04 -0.02 14 1 -0.01 -0.18 -0.01 0.36 -0.26 0.05 -0.07 -0.04 -0.06 15 6 -0.10 -0.06 0.02 -0.06 0.07 -0.05 -0.05 0.08 0.08 16 1 -0.36 0.32 0.10 -0.10 -0.02 0.21 0.14 -0.11 -0.13 17 1 0.35 -0.07 -0.07 -0.32 0.18 0.26 -0.23 0.03 -0.05 18 1 0.02 0.17 0.01 0.28 -0.22 -0.01 -0.37 0.10 0.06 19 1 -0.19 0.10 -0.02 0.13 -0.24 0.02 0.07 -0.01 -0.04 20 1 -0.03 0.31 -0.18 -0.04 0.18 -0.07 0.12 -0.14 -0.01 21 1 -0.14 0.03 -0.04 0.15 -0.14 -0.03 -0.23 0.04 0.03 22 1 -0.13 -0.14 -0.11 -0.19 0.06 0.10 -0.28 -0.02 -0.02 22 23 24 A A A Frequencies -- 1048.7809 1080.7317 1091.1252 Red. masses -- 1.7809 2.1114 1.0771 Frc consts -- 1.1541 1.4530 0.7555 IR Inten -- 31.3674 10.8165 0.7894 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.01 -0.13 -0.03 0.01 0.03 -0.01 -0.00 2 6 -0.06 0.07 0.01 0.07 -0.06 -0.02 -0.02 0.03 0.01 3 6 0.06 -0.01 0.02 0.04 0.04 0.00 -0.03 0.01 0.01 4 6 -0.08 0.00 0.01 -0.11 0.05 0.02 0.03 -0.01 0.00 5 6 0.15 0.01 0.02 0.11 -0.14 0.02 0.01 0.02 0.01 6 6 -0.08 -0.01 -0.03 0.05 0.14 -0.03 -0.03 -0.02 -0.01 7 1 -0.19 -0.18 -0.07 0.01 0.04 -0.00 -0.16 -0.30 0.02 8 1 -0.05 -0.19 -0.02 0.21 0.50 -0.06 0.12 0.26 -0.03 9 1 0.25 -0.08 0.02 0.21 -0.12 0.03 -0.16 0.32 -0.01 10 8 -0.05 -0.03 -0.03 0.01 -0.02 0.01 -0.01 -0.00 -0.01 11 1 -0.14 -0.05 -0.07 -0.46 -0.13 -0.24 0.01 0.00 -0.00 12 1 -0.05 0.02 0.01 -0.35 0.00 0.03 -0.28 0.01 0.00 13 1 -0.34 -0.01 0.01 0.01 0.07 0.06 0.35 -0.00 -0.01 14 1 0.17 0.08 0.01 0.05 0.04 0.00 -0.19 -0.30 0.02 15 6 -0.04 -0.02 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 16 1 -0.13 0.11 0.05 -0.05 0.05 0.01 -0.00 0.00 0.00 17 1 0.11 -0.02 -0.01 0.06 -0.01 -0.01 0.02 -0.01 0.00 18 1 0.01 0.07 0.01 0.00 0.05 0.00 0.04 -0.02 -0.01 19 1 -0.14 0.25 -0.00 0.17 -0.20 -0.01 0.12 -0.24 0.03 20 1 -0.21 0.29 0.01 -0.05 0.11 -0.02 -0.16 0.26 -0.03 21 1 0.17 0.05 -0.00 -0.12 0.05 -0.00 0.41 0.02 -0.00 22 1 0.53 -0.04 -0.06 -0.08 -0.06 -0.06 0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1107.2570 1145.0857 1171.8326 Red. masses -- 2.9649 1.5942 2.3304 Frc consts -- 2.1417 1.2316 1.8854 IR Inten -- 25.4065 21.2976 3.4563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.01 -0.05 0.01 -0.04 0.00 -0.04 -0.10 2 6 -0.07 -0.03 -0.02 0.03 -0.07 0.06 0.03 0.06 0.08 3 6 0.24 -0.13 -0.07 0.05 0.13 -0.03 -0.05 -0.08 -0.13 4 6 0.00 0.08 -0.03 -0.05 -0.07 -0.01 0.02 0.04 0.16 5 6 -0.15 -0.09 -0.04 -0.02 0.02 -0.04 0.07 -0.04 -0.13 6 6 0.06 -0.05 -0.02 0.04 0.02 0.06 -0.03 0.05 0.09 7 1 0.06 -0.15 0.13 -0.12 -0.22 -0.02 -0.15 0.02 -0.20 8 1 -0.10 0.07 -0.02 0.05 -0.14 0.07 0.23 -0.08 0.08 9 1 -0.25 -0.04 -0.05 -0.14 -0.09 -0.04 -0.05 -0.24 -0.12 10 8 0.06 0.04 0.04 -0.01 0.01 -0.01 -0.01 0.01 0.02 11 1 -0.03 0.01 -0.03 0.42 0.12 0.22 0.07 0.02 0.04 12 1 -0.23 -0.15 -0.01 -0.14 0.02 -0.02 -0.14 0.32 0.12 13 1 -0.05 0.12 0.09 0.25 -0.09 -0.09 -0.06 -0.08 -0.14 14 1 0.23 -0.24 -0.06 0.09 0.31 -0.04 -0.23 -0.19 -0.12 15 6 -0.10 0.06 0.12 -0.03 -0.07 0.01 0.04 0.04 0.06 16 1 -0.03 0.07 -0.09 -0.18 0.18 0.01 0.21 -0.12 -0.16 17 1 -0.07 -0.02 -0.09 0.28 -0.07 -0.06 -0.14 -0.04 -0.11 18 1 -0.45 0.24 0.09 0.05 0.15 -0.01 -0.29 0.03 0.04 19 1 0.05 0.14 -0.02 -0.01 -0.16 0.05 -0.27 0.01 0.05 20 1 -0.25 0.17 0.09 -0.07 0.14 -0.05 0.15 0.03 -0.19 21 1 0.07 -0.05 0.01 -0.18 -0.12 -0.02 -0.05 -0.20 -0.08 22 1 0.15 0.16 0.11 0.30 0.08 0.08 0.04 0.04 0.08 28 29 30 A A A Frequencies -- 1223.7261 1257.5234 1285.0797 Red. masses -- 1.4678 1.2604 1.3383 Frc consts -- 1.2951 1.1743 1.3022 IR Inten -- 5.4635 33.6802 3.4353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.05 -0.04 -0.00 -0.05 -0.03 0.02 0.07 2 6 0.06 0.00 -0.10 0.05 -0.01 0.03 0.01 -0.01 0.02 3 6 -0.05 -0.07 0.07 -0.03 -0.02 -0.03 -0.03 0.01 -0.11 4 6 -0.00 0.03 0.01 0.00 -0.01 -0.02 -0.04 -0.01 0.04 5 6 -0.01 -0.03 0.01 -0.06 0.03 0.03 -0.01 0.01 0.03 6 6 0.05 0.05 -0.02 0.05 0.01 0.06 0.01 -0.01 -0.06 7 1 -0.07 -0.22 0.07 -0.14 -0.35 0.04 0.10 0.07 0.07 8 1 -0.11 -0.09 -0.01 0.15 0.12 0.05 -0.18 -0.08 -0.05 9 1 -0.13 -0.29 0.01 -0.01 0.39 0.03 0.19 -0.22 0.05 10 8 -0.01 0.01 -0.00 0.02 -0.02 0.01 -0.01 0.00 -0.01 11 1 0.27 0.08 0.15 -0.35 -0.11 -0.19 0.09 0.03 0.05 12 1 0.02 -0.00 0.02 0.49 -0.03 -0.02 0.49 0.10 0.03 13 1 0.15 0.05 0.05 -0.18 0.00 0.01 -0.08 -0.04 -0.04 14 1 -0.20 -0.22 0.07 -0.07 0.14 -0.04 0.03 -0.09 -0.10 15 6 0.02 0.05 -0.04 0.01 0.01 -0.00 0.01 0.00 0.04 16 1 0.08 -0.12 0.06 0.03 -0.02 -0.02 0.06 0.01 -0.11 17 1 -0.17 0.08 0.08 -0.04 0.00 -0.01 -0.00 -0.06 -0.11 18 1 0.08 -0.16 -0.02 0.00 -0.03 -0.00 -0.10 0.05 0.03 19 1 0.07 0.20 -0.10 -0.11 0.06 0.01 0.25 -0.44 0.04 20 1 -0.16 0.26 0.00 -0.04 0.18 -0.09 -0.19 0.33 -0.04 21 1 -0.33 0.11 0.03 -0.14 -0.11 -0.04 0.23 0.14 0.05 22 1 0.42 -0.05 -0.08 0.28 0.06 0.05 -0.02 -0.02 -0.03 31 32 33 A A A Frequencies -- 1289.5586 1305.5238 1338.4499 Red. masses -- 1.2525 1.2057 1.2999 Frc consts -- 1.2272 1.2108 1.3721 IR Inten -- 12.9031 0.9231 1.1475 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 0.02 0.01 0.01 0.02 0.04 -0.02 2 6 -0.01 0.03 0.03 0.00 -0.02 -0.03 0.05 -0.09 0.05 3 6 -0.01 -0.03 0.00 -0.02 -0.01 0.01 0.03 -0.08 0.01 4 6 -0.06 0.02 -0.03 -0.10 -0.00 0.01 -0.03 0.01 0.01 5 6 -0.01 -0.02 0.08 0.00 0.01 -0.05 0.00 -0.00 -0.00 6 6 -0.01 0.02 -0.04 -0.00 0.02 0.04 -0.02 -0.03 -0.02 7 1 -0.14 -0.28 0.03 0.01 0.11 -0.05 0.06 0.14 -0.03 8 1 0.14 0.44 -0.07 -0.06 -0.31 0.06 -0.02 0.06 -0.02 9 1 0.10 -0.24 0.10 0.32 0.33 -0.04 0.18 -0.03 0.01 10 8 -0.02 0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.00 -0.01 11 1 0.31 0.09 0.17 -0.13 -0.04 -0.07 0.07 0.02 0.04 12 1 0.26 -0.05 -0.02 0.10 0.04 0.00 0.01 0.03 0.01 13 1 0.22 0.07 0.07 0.63 0.02 -0.00 0.19 0.01 -0.00 14 1 0.34 0.00 0.00 0.33 -0.21 0.02 -0.35 0.48 -0.02 15 6 0.01 0.01 0.03 0.01 0.01 0.03 0.00 0.02 -0.04 16 1 0.06 -0.03 -0.03 0.07 -0.04 -0.04 -0.04 -0.01 0.11 17 1 -0.01 -0.02 -0.04 -0.00 -0.02 -0.04 -0.11 0.06 0.08 18 1 -0.08 0.01 0.02 -0.09 0.01 0.02 0.03 -0.08 -0.03 19 1 -0.19 0.19 0.01 -0.02 0.14 -0.03 -0.24 0.25 0.02 20 1 0.17 -0.21 -0.01 -0.05 0.03 0.03 -0.23 0.39 -0.05 21 1 0.17 -0.09 -0.04 -0.12 0.01 0.01 0.20 -0.02 -0.00 22 1 -0.11 -0.02 -0.02 -0.06 0.00 0.01 -0.31 0.07 0.07 34 35 36 A A A Frequencies -- 1349.7049 1370.3408 1372.8735 Red. masses -- 1.3072 1.3297 1.4382 Frc consts -- 1.4031 1.4712 1.5971 IR Inten -- 5.3418 1.6496 3.3004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.08 -0.00 0.01 -0.16 -0.01 0.00 2 6 0.00 -0.00 0.02 -0.02 0.04 0.00 0.05 0.03 0.02 3 6 0.00 -0.01 0.00 -0.08 -0.10 -0.00 -0.06 -0.05 0.02 4 6 -0.01 0.00 -0.02 0.05 0.02 -0.03 0.04 0.02 -0.02 5 6 0.01 0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.02 -0.01 6 6 0.06 0.13 -0.03 -0.02 -0.00 0.01 0.03 -0.01 -0.00 7 1 -0.21 -0.39 0.00 -0.05 -0.07 0.01 0.15 0.21 -0.00 8 1 -0.29 -0.44 0.01 0.07 0.06 0.00 -0.13 -0.15 0.01 9 1 -0.38 -0.16 -0.03 -0.03 -0.05 -0.00 0.01 0.15 -0.02 10 8 0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.00 11 1 -0.20 -0.06 -0.10 -0.02 -0.01 -0.02 0.03 0.01 0.02 12 1 0.03 -0.05 -0.02 -0.25 -0.11 -0.02 -0.21 -0.08 -0.01 13 1 0.03 0.01 0.00 0.05 0.03 -0.01 -0.00 0.02 0.00 14 1 0.05 0.10 -0.00 0.44 0.52 -0.04 0.31 0.24 0.00 15 6 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.01 0.02 0.00 16 1 -0.00 0.00 0.01 0.05 -0.04 0.02 0.04 -0.05 0.03 17 1 0.00 0.00 0.00 -0.05 -0.03 -0.09 -0.02 -0.01 -0.04 18 1 -0.00 0.00 -0.00 -0.08 -0.12 0.02 -0.05 -0.08 0.01 19 1 -0.12 0.03 0.02 0.18 -0.37 0.03 -0.15 0.02 0.00 20 1 0.02 -0.03 0.03 -0.11 0.18 0.00 0.11 -0.06 -0.01 21 1 0.26 0.06 -0.00 -0.37 0.04 0.00 0.61 0.06 0.01 22 1 -0.39 -0.09 -0.05 -0.08 -0.01 0.02 0.43 0.03 0.02 37 38 39 A A A Frequencies -- 1384.3605 1390.1927 1405.3783 Red. masses -- 1.3946 1.5613 1.2418 Frc consts -- 1.5747 1.7779 1.4451 IR Inten -- 12.2351 19.3551 1.9875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.01 0.02 -0.00 0.00 0.01 -0.00 2 6 -0.04 0.08 0.00 0.05 -0.08 -0.00 0.01 -0.03 0.00 3 6 0.07 -0.04 0.00 -0.09 0.08 0.01 -0.00 0.01 -0.00 4 6 0.02 0.01 0.04 0.11 -0.02 0.02 0.02 -0.01 0.00 5 6 -0.10 0.01 -0.01 -0.09 0.05 -0.00 -0.02 0.03 -0.01 6 6 0.05 0.05 -0.00 0.03 -0.00 -0.01 0.00 -0.01 -0.00 7 1 -0.12 -0.27 -0.00 -0.08 -0.17 -0.03 0.00 -0.01 -0.01 8 1 -0.10 -0.10 0.01 -0.09 0.07 -0.01 -0.01 0.05 -0.01 9 1 0.70 -0.02 0.04 0.46 -0.21 0.04 0.06 -0.12 0.00 10 8 0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 11 1 0.01 0.00 0.01 -0.06 -0.02 -0.04 -0.06 -0.02 -0.03 12 1 -0.15 0.00 0.03 -0.36 0.05 0.01 -0.08 0.05 0.00 13 1 0.09 -0.04 -0.06 -0.25 -0.05 -0.01 -0.02 0.00 0.02 14 1 -0.33 0.18 -0.00 0.30 -0.28 0.03 0.04 -0.04 -0.00 15 6 -0.02 0.01 -0.02 0.04 -0.03 0.01 -0.11 0.06 0.04 16 1 -0.03 -0.03 0.06 -0.06 0.13 0.00 0.30 -0.39 -0.25 17 1 0.03 0.04 0.04 -0.10 -0.02 0.04 0.49 -0.05 -0.26 18 1 0.06 -0.03 -0.01 -0.14 0.12 -0.01 0.49 -0.25 0.08 19 1 0.12 -0.22 0.02 -0.19 0.27 -0.03 -0.07 0.08 -0.00 20 1 0.18 -0.26 0.02 -0.15 0.21 0.02 -0.06 0.07 0.01 21 1 0.04 0.03 -0.01 0.02 -0.07 0.01 0.02 -0.03 0.00 22 1 0.08 -0.04 -0.01 -0.14 -0.00 -0.03 -0.04 0.01 -0.01 40 41 42 A A A Frequencies -- 1430.3050 1478.5250 1481.9933 Red. masses -- 1.5549 1.0920 1.0953 Frc consts -- 1.8741 1.4065 1.4174 IR Inten -- 8.1944 0.6267 4.5605 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 2 6 0.01 -0.02 -0.00 -0.03 -0.01 0.02 0.04 0.03 -0.04 3 6 -0.02 0.02 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 4 6 0.03 0.05 -0.00 0.01 -0.05 -0.04 -0.01 -0.02 -0.01 5 6 0.01 -0.18 0.04 -0.00 -0.03 0.00 0.01 0.00 0.00 6 6 0.00 0.08 0.01 0.03 0.01 0.02 0.03 -0.03 0.03 7 1 -0.09 -0.04 -0.08 -0.08 0.01 -0.24 -0.09 0.04 -0.36 8 1 -0.09 -0.16 0.02 -0.24 0.07 0.02 -0.31 0.21 0.02 9 1 0.13 0.62 0.03 -0.01 0.10 -0.00 -0.03 -0.00 -0.00 10 8 -0.03 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.40 0.12 0.21 0.04 0.01 0.02 -0.01 -0.00 -0.01 12 1 0.02 -0.16 0.02 -0.03 0.51 -0.08 0.03 0.20 -0.03 13 1 -0.36 -0.01 -0.08 -0.05 0.19 0.49 0.02 0.07 0.19 14 1 0.04 -0.06 -0.01 0.01 0.04 -0.00 -0.03 0.00 -0.00 15 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 16 1 0.05 -0.02 -0.09 -0.06 0.05 0.10 0.00 0.06 -0.10 17 1 0.04 -0.03 -0.07 0.00 -0.05 -0.15 -0.09 0.00 0.03 18 1 0.09 -0.02 0.02 -0.08 -0.19 0.01 0.07 0.08 -0.00 19 1 -0.07 0.01 -0.00 0.29 0.14 0.03 -0.42 -0.31 -0.05 20 1 -0.08 0.07 0.05 0.09 0.02 -0.30 -0.14 -0.07 0.50 21 1 -0.07 0.10 -0.01 0.00 -0.08 0.02 -0.06 0.13 -0.03 22 1 -0.22 0.01 0.07 -0.01 -0.05 -0.08 0.03 0.06 0.13 43 44 45 A A A Frequencies -- 1486.0536 1488.1362 1489.9033 Red. masses -- 1.0869 1.0452 1.0613 Frc consts -- 1.4143 1.3638 1.3880 IR Inten -- 10.7849 11.1990 8.1682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.03 0.00 -0.00 0.00 0.00 -0.01 -0.01 2 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 3 6 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.02 0.04 -0.01 4 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 5 6 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 6 6 -0.02 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.01 7 1 0.07 -0.05 0.26 -0.02 0.01 -0.08 0.02 -0.02 0.08 8 1 0.24 -0.12 -0.02 -0.08 0.04 0.01 0.08 -0.02 -0.01 9 1 0.03 -0.04 -0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 10 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 12 1 -0.04 0.23 -0.03 0.02 0.06 -0.01 0.03 -0.03 0.00 13 1 -0.01 0.08 0.21 -0.03 0.02 0.05 -0.03 -0.03 -0.04 14 1 0.02 -0.00 0.00 0.07 -0.01 -0.03 -0.04 -0.10 -0.00 15 6 -0.00 -0.01 0.01 -0.02 -0.01 -0.04 0.02 0.04 -0.01 16 1 0.02 0.03 -0.12 0.15 -0.46 0.30 -0.14 -0.05 0.52 17 1 -0.06 0.01 0.05 0.41 0.23 0.48 0.24 -0.09 -0.31 18 1 0.09 0.11 -0.00 -0.26 0.33 -0.06 -0.39 -0.51 0.02 19 1 0.04 0.07 0.00 0.03 -0.02 0.00 -0.16 -0.06 -0.02 20 1 0.02 -0.00 -0.07 -0.01 0.04 -0.03 -0.05 -0.04 0.17 21 1 0.00 0.58 -0.11 -0.02 0.04 -0.01 -0.01 0.14 -0.03 22 1 -0.01 0.22 0.54 -0.01 0.01 0.04 -0.02 0.06 0.14 46 47 48 A A A Frequencies -- 1498.6204 2969.6162 2978.0144 Red. masses -- 1.1044 1.0826 1.0804 Frc consts -- 1.4614 5.6250 5.6452 IR Inten -- 6.6771 38.1977 25.3405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 3 6 0.00 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.07 4 6 0.01 -0.03 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.02 5 6 -0.01 -0.03 -0.00 0.01 -0.00 -0.08 0.00 -0.00 -0.02 6 6 -0.04 0.03 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.00 7 1 0.10 -0.04 0.43 0.03 -0.01 -0.01 0.02 -0.01 -0.01 8 1 0.39 -0.25 -0.03 -0.01 -0.01 -0.13 -0.00 -0.00 0.00 9 1 0.04 0.06 -0.00 -0.05 0.03 0.95 -0.01 0.01 0.19 10 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.04 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.03 0.33 -0.05 -0.00 -0.01 -0.10 0.00 -0.02 -0.19 13 1 -0.04 0.12 0.31 0.00 0.05 -0.02 -0.00 0.05 -0.02 14 1 -0.01 0.03 -0.01 0.00 -0.01 -0.20 0.00 0.05 0.90 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 0.01 -0.03 0.00 0.00 0.00 -0.00 -0.04 -0.03 -0.01 17 1 0.01 0.03 0.06 -0.00 -0.01 0.00 0.00 0.05 -0.02 18 1 -0.01 0.06 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.06 19 1 -0.23 -0.17 -0.02 -0.01 0.00 0.08 0.02 -0.01 -0.30 20 1 -0.07 -0.01 0.26 -0.01 -0.00 -0.00 0.00 0.01 0.01 21 1 0.02 -0.30 0.05 0.00 -0.00 -0.04 -0.00 0.00 -0.01 22 1 -0.01 -0.11 -0.29 0.00 -0.01 0.01 -0.00 -0.03 0.01 49 50 51 A A A Frequencies -- 2992.5236 2998.0449 3004.7822 Red. masses -- 1.0645 1.0609 1.0673 Frc consts -- 5.6167 5.6180 5.6778 IR Inten -- 50.7708 55.1372 33.6031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.00 -0.00 0.01 0.00 -0.03 -0.06 2 6 0.02 0.01 -0.05 0.01 0.01 -0.03 0.02 0.01 -0.00 3 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 -0.00 4 6 -0.00 0.03 0.02 0.00 -0.05 -0.03 -0.00 0.01 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 0.01 -0.00 0.01 0.00 -0.00 0.03 7 1 0.01 -0.00 -0.00 -0.07 0.04 0.03 -0.03 0.02 0.02 8 1 0.00 0.01 0.08 -0.00 -0.01 -0.14 -0.01 -0.02 -0.36 9 1 0.00 -0.00 -0.05 -0.00 0.00 0.02 0.00 -0.00 -0.02 10 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.04 -0.44 0.00 0.05 0.58 0.00 -0.01 -0.08 13 1 0.01 -0.29 0.14 -0.02 0.49 -0.23 0.00 -0.06 0.03 14 1 0.00 0.01 0.17 -0.00 0.01 0.23 -0.00 0.00 0.04 15 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 0.07 0.05 0.03 -0.01 -0.01 -0.01 17 1 0.00 -0.01 0.00 0.00 -0.09 0.04 -0.00 0.02 -0.01 18 1 0.00 -0.00 -0.04 0.00 -0.01 -0.16 -0.00 0.00 0.02 19 1 -0.04 0.03 0.72 -0.02 0.01 0.43 -0.00 0.01 0.10 20 1 -0.23 -0.15 -0.11 -0.15 -0.10 -0.07 -0.19 -0.14 -0.09 21 1 0.00 -0.03 -0.22 0.00 -0.01 -0.09 -0.01 0.10 0.82 22 1 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.01 0.26 -0.14 52 53 54 A A A Frequencies -- 3010.7101 3012.1678 3034.7174 Red. masses -- 1.0563 1.0416 1.1030 Frc consts -- 5.6412 5.5679 5.9851 IR Inten -- 69.8152 87.3085 81.5035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 4 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.07 5 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 6 6 -0.03 0.01 -0.05 -0.01 0.01 -0.02 0.01 -0.00 -0.00 7 1 0.34 -0.18 -0.15 0.15 -0.08 -0.06 -0.07 0.04 0.03 8 1 0.02 0.04 0.70 0.01 0.02 0.33 0.00 0.00 -0.01 9 1 -0.00 0.00 0.08 -0.00 0.00 0.04 0.01 -0.00 -0.13 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 0.00 0.02 0.00 0.01 0.13 0.00 -0.07 -0.60 13 1 -0.00 0.08 -0.03 -0.00 0.14 -0.06 -0.02 0.66 -0.28 14 1 -0.00 -0.00 -0.02 0.00 0.00 0.04 -0.00 -0.01 -0.11 15 6 -0.02 0.01 0.01 0.03 -0.02 -0.02 -0.00 0.00 -0.01 16 1 0.19 0.12 0.08 -0.37 -0.24 -0.15 0.02 0.01 0.00 17 1 0.01 -0.22 0.09 -0.02 0.43 -0.19 0.00 -0.04 0.02 18 1 0.01 -0.02 -0.28 -0.02 0.04 0.57 0.00 0.00 0.04 19 1 0.00 0.00 -0.01 -0.01 0.00 0.13 -0.01 0.00 0.07 20 1 -0.06 -0.04 -0.03 -0.04 -0.03 -0.02 0.19 0.12 0.08 21 1 -0.00 0.03 0.25 -0.00 0.01 0.06 -0.00 0.01 0.04 22 1 -0.01 0.21 -0.10 -0.01 0.12 -0.06 -0.00 0.02 -0.01 55 56 57 A A A Frequencies -- 3041.4747 3052.0531 3056.9798 Red. masses -- 1.0968 1.0942 1.1020 Frc consts -- 5.9780 6.0051 6.0675 IR Inten -- 89.8721 82.1891 104.9881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.06 0.05 0.00 -0.01 0.03 2 6 -0.05 -0.04 -0.05 -0.00 -0.00 0.01 0.01 0.00 0.01 3 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 6 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.03 0.06 7 1 0.12 -0.06 -0.04 -0.27 0.14 0.10 0.68 -0.36 -0.26 8 1 -0.00 -0.00 -0.07 0.00 -0.00 -0.02 -0.03 -0.02 -0.45 9 1 -0.00 0.00 0.02 -0.00 0.00 0.02 0.01 -0.00 -0.11 10 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.00 0.02 0.13 -0.00 0.00 0.00 0.00 -0.01 -0.06 13 1 0.00 -0.15 0.07 0.00 -0.03 0.01 -0.00 0.06 -0.02 14 1 0.00 0.01 0.13 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 15 6 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 16 1 -0.03 -0.02 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 17 1 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 18 1 0.00 -0.01 -0.10 0.00 -0.00 -0.02 -0.00 0.00 0.05 19 1 -0.03 0.00 0.35 0.01 -0.00 -0.12 0.01 -0.00 -0.08 20 1 0.67 0.45 0.28 0.02 0.01 0.01 -0.07 -0.05 -0.03 21 1 -0.00 0.02 0.15 0.01 -0.05 -0.29 0.00 -0.04 -0.24 22 1 -0.01 0.11 -0.05 -0.04 0.80 -0.37 -0.01 0.18 -0.08 58 59 60 A A A Frequencies -- 3068.8569 3074.6582 3806.5487 Red. masses -- 1.1009 1.1018 1.0664 Frc consts -- 6.1087 6.1370 9.1037 IR Inten -- 94.9952 61.1250 41.5992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 11 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.93 -0.36 12 1 0.00 0.01 0.05 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 13 1 0.00 -0.05 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 14 1 -0.00 0.01 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.03 0.01 -0.09 -0.04 -0.08 0.00 0.00 0.00 0.00 16 1 0.36 0.24 0.12 0.57 0.35 0.23 0.00 0.00 -0.00 17 1 0.02 -0.44 0.17 -0.04 0.64 -0.28 -0.00 -0.00 0.00 18 1 -0.03 0.06 0.73 -0.01 -0.02 0.01 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.04 -0.00 0.00 0.01 -0.00 0.00 -0.00 20 1 0.05 0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00 21 1 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.00 0.00 -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 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 604.797401 1127.344396 1609.242967 X 0.999350 -0.035464 -0.006545 Y 0.035444 0.999367 -0.003136 Z 0.006652 0.002902 0.999974 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14321 0.07683 0.05382 Rotational constants (GHZ): 2.98404 1.60088 1.12148 Zero-point vibrational energy 528214.7 (Joules/Mol) 126.24633 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.36 224.86 335.35 354.73 386.21 (Kelvin) 410.95 532.95 597.06 601.91 648.87 705.95 788.59 1123.42 1210.22 1247.39 1270.89 1308.45 1359.72 1406.49 1422.84 1459.10 1508.96 1554.93 1569.89 1593.10 1647.52 1686.01 1760.67 1809.30 1848.94 1855.39 1878.36 1925.73 1941.92 1971.61 1975.26 1991.79 2000.18 2022.03 2057.89 2127.27 2132.26 2138.10 2141.10 2143.64 2156.18 4272.62 4284.70 4305.57 4313.52 4323.21 4331.74 4333.84 4366.28 4376.00 4391.22 4398.31 4415.40 4423.75 5476.77 Zero-point correction= 0.201186 (Hartree/Particle) Thermal correction to Energy= 0.209599 Thermal correction to Enthalpy= 0.210543 Thermal correction to Gibbs Free Energy= 0.168960 Sum of electronic and zero-point Energies= -350.326013 Sum of electronic and thermal Energies= -350.317601 Sum of electronic and thermal Enthalpies= -350.316657 Sum of electronic and thermal Free Energies= -350.358240 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.525 33.197 87.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.486 Vibrational 129.748 27.235 18.923 Vibration 1 0.617 1.905 2.703 Vibration 2 0.620 1.896 2.594 Vibration 3 0.654 1.790 1.855 Vibration 4 0.661 1.768 1.755 Vibration 5 0.673 1.731 1.606 Vibration 6 0.683 1.700 1.500 Vibration 7 0.742 1.533 1.078 Vibration 8 0.778 1.438 0.909 Vibration 9 0.781 1.430 0.898 Vibration 10 0.810 1.359 0.793 Vibration 11 0.846 1.271 0.682 Vibration 12 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.192318D-77 -77.715981 -178.947659 Total V=0 0.665624D+15 14.823229 34.131746 Vib (Bot) 0.107059D-90 -90.970378 -209.467037 Vib (Bot) 1 0.137477D+01 0.138230 0.318286 Vib (Bot) 2 0.129503D+01 0.112279 0.258532 Vib (Bot) 3 0.843886D+00 -0.073716 -0.169737 Vib (Bot) 4 0.792895D+00 -0.100784 -0.232065 Vib (Bot) 5 0.720539D+00 -0.142342 -0.327756 Vib (Bot) 6 0.671120D+00 -0.173200 -0.398808 Vib (Bot) 7 0.491355D+00 -0.308604 -0.710588 Vib (Bot) 8 0.424748D+00 -0.371869 -0.856259 Vib (Bot) 9 0.420253D+00 -0.376489 -0.866899 Vib (Bot) 10 0.379946D+00 -0.420279 -0.967727 Vib (Bot) 11 0.337728D+00 -0.471433 -1.085515 Vib (Bot) 12 0.286843D+00 -0.542355 -1.248820 Vib (V=0) 0.370537D+02 1.568831 3.612368 Vib (V=0) 1 0.196287D+01 0.292892 0.674408 Vib (V=0) 2 0.188820D+01 0.276048 0.635623 Vib (V=0) 3 0.148089D+01 0.170523 0.392643 Vib (V=0) 4 0.143738D+01 0.157572 0.362822 Vib (V=0) 5 0.137703D+01 0.138942 0.319927 Vib (V=0) 6 0.133690D+01 0.126099 0.290354 Vib (V=0) 7 0.120102D+01 0.079551 0.183172 Vib (V=0) 8 0.115606D+01 0.062979 0.145015 Vib (V=0) 9 0.115316D+01 0.061888 0.142502 Vib (V=0) 10 0.112798D+01 0.052301 0.120428 Vib (V=0) 11 0.110337D+01 0.042723 0.098373 Vib (V=0) 12 0.107644D+01 0.031988 0.073656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479080D+08 7.680408 17.684793 Rotational 0.374964D+06 5.573990 12.834586 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013940 -0.000002947 0.000006828 2 6 -0.000011245 0.000011512 -0.000018480 3 6 0.000019110 0.000009185 -0.000001107 4 6 -0.000007417 -0.000009333 -0.000008438 5 6 0.000034908 0.000026041 0.000003239 6 6 -0.000031035 -0.000009878 -0.000009407 7 1 0.000003355 -0.000006795 0.000000788 8 1 0.000001869 0.000002623 0.000004746 9 1 -0.000005314 -0.000006457 -0.000000453 10 8 -0.000039121 -0.000020053 -0.000014376 11 1 0.000016336 0.000001924 0.000003248 12 1 0.000000578 0.000005570 0.000001330 13 1 0.000003050 0.000004011 -0.000001669 14 1 0.000001872 -0.000000298 -0.000003087 15 6 -0.000001120 -0.000007903 0.000023894 16 1 -0.000000725 0.000003650 0.000001836 17 1 0.000008653 0.000007088 -0.000007499 18 1 0.000001235 0.000005955 -0.000002473 19 1 0.000000238 -0.000000422 0.000005482 20 1 0.000005602 -0.000008672 0.000007833 21 1 -0.000004274 -0.000004109 0.000001416 22 1 -0.000010493 -0.000000693 0.000006348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039121 RMS 0.000011341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021177 RMS 0.000004529 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 --- 0.00231 0.00248 0.00415 0.00458 0.00531 Eigenvalues --- 0.01501 0.01548 0.03298 0.03650 0.03774 Eigenvalues --- 0.03832 0.03879 0.03950 0.04262 0.04448 Eigenvalues --- 0.04518 0.04704 0.04931 0.05234 0.05506 Eigenvalues --- 0.05974 0.06484 0.06531 0.06639 0.07047 Eigenvalues --- 0.07399 0.07914 0.08524 0.10378 0.11731 Eigenvalues --- 0.11990 0.12991 0.14512 0.14898 0.16115 Eigenvalues --- 0.18241 0.19637 0.20728 0.23878 0.24099 Eigenvalues --- 0.24294 0.26977 0.27096 0.27821 0.28902 Eigenvalues --- 0.30489 0.31841 0.31924 0.31975 0.32129 Eigenvalues --- 0.32299 0.32695 0.32736 0.32919 0.32999 Eigenvalues --- 0.33157 0.33386 0.33893 0.34642 0.52138 Angle between quadratic step and forces= 71.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015466 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89651 -0.00001 0.00000 -0.00003 -0.00003 2.89648 R2 2.89790 -0.00001 0.00000 -0.00003 -0.00003 2.89787 R3 2.07164 0.00000 0.00000 -0.00000 -0.00000 2.07163 R4 2.06604 0.00001 0.00000 0.00003 0.00003 2.06606 R5 2.90287 0.00001 0.00000 0.00006 0.00006 2.90292 R6 2.07408 0.00000 0.00000 0.00000 0.00000 2.07408 R7 2.06829 0.00001 0.00000 0.00002 0.00002 2.06831 R8 2.90589 0.00000 0.00000 -0.00002 -0.00002 2.90587 R9 2.07550 0.00000 0.00000 0.00001 0.00001 2.07551 R10 2.89121 0.00001 0.00000 0.00005 0.00005 2.89126 R11 2.88727 0.00000 0.00000 -0.00001 -0.00001 2.88726 R12 2.07304 0.00000 0.00000 0.00002 0.00002 2.07306 R13 2.07109 0.00000 0.00000 0.00002 0.00002 2.07110 R14 2.87685 0.00001 0.00000 0.00009 0.00009 2.87694 R15 2.07619 0.00000 0.00000 0.00002 0.00002 2.07621 R16 2.72109 -0.00002 0.00000 -0.00011 -0.00011 2.72098 R17 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06647 R18 2.07153 0.00000 0.00000 0.00001 0.00001 2.07154 R19 1.82362 0.00002 0.00000 0.00004 0.00004 1.82367 R20 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 R21 2.06607 0.00000 0.00000 0.00000 0.00000 2.06608 R22 2.06821 0.00000 0.00000 0.00001 0.00001 2.06822 A1 1.94900 0.00000 0.00000 0.00003 0.00003 1.94903 A2 1.90736 -0.00000 0.00000 0.00003 0.00003 1.90739 A3 1.92424 -0.00000 0.00000 -0.00008 -0.00008 1.92416 A4 1.90826 -0.00000 0.00000 0.00003 0.00003 1.90829 A5 1.91499 0.00000 0.00000 -0.00001 -0.00001 1.91498 A6 1.85767 0.00000 0.00000 -0.00000 -0.00000 1.85766 A7 1.95736 0.00000 0.00000 0.00007 0.00007 1.95742 A8 1.90855 0.00000 0.00000 0.00005 0.00005 1.90860 A9 1.92069 -0.00000 0.00000 -0.00001 -0.00001 1.92067 A10 1.89932 -0.00000 0.00000 -0.00001 -0.00001 1.89930 A11 1.91493 -0.00000 0.00000 -0.00011 -0.00011 1.91483 A12 1.86032 0.00000 0.00000 0.00002 0.00002 1.86033 A13 1.92133 -0.00000 0.00000 0.00001 0.00001 1.92134 A14 1.87803 0.00000 0.00000 -0.00003 -0.00003 1.87800 A15 1.95289 -0.00001 0.00000 -0.00005 -0.00005 1.95284 A16 1.88028 -0.00000 0.00000 -0.00002 -0.00002 1.88026 A17 1.94519 0.00001 0.00000 0.00007 0.00007 1.94526 A18 1.88298 0.00000 0.00000 0.00002 0.00002 1.88300 A19 1.95740 -0.00000 0.00000 -0.00008 -0.00008 1.95732 A20 1.91077 -0.00000 0.00000 0.00003 0.00003 1.91081 A21 1.91912 0.00000 0.00000 0.00001 0.00001 1.91913 A22 1.89298 0.00000 0.00000 0.00006 0.00006 1.89305 A23 1.91312 0.00000 0.00000 0.00001 0.00001 1.91313 A24 1.86811 -0.00000 0.00000 -0.00003 -0.00003 1.86808 A25 1.94397 -0.00000 0.00000 -0.00003 -0.00003 1.94394 A26 1.90011 -0.00000 0.00000 -0.00006 -0.00006 1.90005 A27 1.94911 0.00001 0.00000 0.00012 0.00012 1.94924 A28 1.89724 0.00000 0.00000 -0.00003 -0.00003 1.89721 A29 1.87720 -0.00001 0.00000 -0.00007 -0.00007 1.87713 A30 1.89497 0.00000 0.00000 0.00006 0.00006 1.89504 A31 1.93810 0.00000 0.00000 0.00005 0.00005 1.93815 A32 1.93178 -0.00000 0.00000 0.00002 0.00002 1.93180 A33 1.91713 0.00000 0.00000 0.00005 0.00005 1.91718 A34 1.91274 -0.00000 0.00000 -0.00009 -0.00009 1.91265 A35 1.89234 -0.00001 0.00000 -0.00010 -0.00010 1.89223 A36 1.87011 0.00000 0.00000 0.00006 0.00006 1.87017 A37 1.88946 0.00000 0.00000 0.00004 0.00004 1.88950 A38 1.93983 0.00000 0.00000 -0.00000 -0.00000 1.93983 A39 1.94239 -0.00001 0.00000 -0.00006 -0.00006 1.94232 A40 1.93504 -0.00000 0.00000 -0.00005 -0.00005 1.93499 A41 1.88231 0.00001 0.00000 0.00009 0.00009 1.88240 A42 1.88076 0.00000 0.00000 0.00001 0.00001 1.88077 A43 1.88095 0.00001 0.00000 0.00003 0.00003 1.88097 D1 -0.95282 0.00000 0.00000 0.00023 0.00023 -0.95259 D2 1.15568 0.00000 0.00000 0.00029 0.00029 1.15597 D3 -3.08965 0.00000 0.00000 0.00033 0.00033 -3.08932 D4 1.16070 0.00000 0.00000 0.00031 0.00031 1.16101 D5 -3.01399 0.00000 0.00000 0.00037 0.00037 -3.01362 D6 -0.97613 0.00000 0.00000 0.00041 0.00041 -0.97572 D7 -3.08648 -0.00000 0.00000 0.00028 0.00028 -3.08621 D8 -0.97799 -0.00000 0.00000 0.00034 0.00034 -0.97765 D9 1.05987 0.00000 0.00000 0.00038 0.00038 1.06025 D10 0.95330 -0.00000 0.00000 -0.00019 -0.00019 0.95311 D11 3.08186 -0.00000 0.00000 -0.00025 -0.00025 3.08161 D12 -1.13976 0.00000 0.00000 -0.00013 -0.00013 -1.13989 D13 -1.15970 -0.00000 0.00000 -0.00027 -0.00027 -1.15997 D14 0.96886 -0.00000 0.00000 -0.00033 -0.00033 0.96853 D15 3.03043 0.00000 0.00000 -0.00021 -0.00021 3.03022 D16 3.09226 -0.00000 0.00000 -0.00028 -0.00028 3.09198 D17 -1.06236 -0.00001 0.00000 -0.00034 -0.00034 -1.06270 D18 0.99921 0.00000 0.00000 -0.00022 -0.00022 0.99899 D19 0.94197 0.00000 0.00000 -0.00005 -0.00005 0.94193 D20 -1.10258 0.00000 0.00000 -0.00001 -0.00001 -1.10258 D21 3.11512 0.00000 0.00000 0.00001 0.00001 3.11513 D22 -1.17185 -0.00000 0.00000 -0.00014 -0.00014 -1.17199 D23 3.06679 -0.00000 0.00000 -0.00010 -0.00010 3.06668 D24 1.00130 0.00000 0.00000 -0.00008 -0.00008 1.00121 D25 3.08207 -0.00000 0.00000 -0.00009 -0.00009 3.08197 D26 1.03752 0.00000 0.00000 -0.00006 -0.00006 1.03746 D27 -1.02797 0.00000 0.00000 -0.00004 -0.00004 -1.02801 D28 -0.95628 -0.00000 0.00000 -0.00012 -0.00012 -0.95640 D29 1.14579 0.00000 0.00000 -0.00007 -0.00007 1.14572 D30 -3.08970 -0.00000 0.00000 -0.00008 -0.00008 -3.08978 D31 1.08687 -0.00000 0.00000 -0.00016 -0.00016 1.08671 D32 -3.09425 -0.00000 0.00000 -0.00011 -0.00011 -3.09436 D33 -1.04655 -0.00000 0.00000 -0.00012 -0.00012 -1.04668 D34 -3.13385 0.00000 0.00000 -0.00011 -0.00011 -3.13396 D35 -1.03179 0.00000 0.00000 -0.00006 -0.00006 -1.03185 D36 1.01591 0.00000 0.00000 -0.00007 -0.00007 1.01584 D37 1.01252 -0.00000 0.00000 -0.00014 -0.00014 1.01238 D38 3.11086 0.00000 0.00000 -0.00008 -0.00008 3.11079 D39 -1.07894 -0.00000 0.00000 -0.00012 -0.00012 -1.07905 D40 -3.11087 -0.00000 0.00000 -0.00011 -0.00011 -3.11098 D41 -1.01253 0.00000 0.00000 -0.00005 -0.00005 -1.01258 D42 1.08086 -0.00000 0.00000 -0.00009 -0.00009 1.08077 D43 -1.05002 -0.00000 0.00000 -0.00009 -0.00009 -1.05012 D44 1.04832 0.00000 0.00000 -0.00002 -0.00002 1.04829 D45 -3.14148 0.00000 0.00000 -0.00006 -0.00006 -3.14155 D46 0.97987 0.00000 0.00000 0.00015 0.00015 0.98001 D47 -1.11192 0.00000 0.00000 0.00024 0.00024 -1.11168 D48 3.07910 -0.00001 0.00000 0.00012 0.00012 3.07922 D49 -1.13248 0.00000 0.00000 0.00011 0.00011 -1.13237 D50 3.05891 0.00000 0.00000 0.00021 0.00021 3.05912 D51 0.96675 -0.00000 0.00000 0.00009 0.00009 0.96684 D52 3.11670 0.00000 0.00000 0.00011 0.00011 3.11681 D53 1.02491 0.00000 0.00000 0.00020 0.00020 1.02511 D54 -1.06726 -0.00000 0.00000 0.00008 0.00008 -1.06717 D55 -0.96466 0.00000 0.00000 -0.00002 -0.00002 -0.96469 D56 -3.10428 0.00000 0.00000 -0.00003 -0.00003 -3.10431 D57 1.14308 0.00000 0.00000 0.00001 0.00001 1.14309 D58 1.12882 -0.00000 0.00000 -0.00013 -0.00013 1.12869 D59 -1.01079 -0.00000 0.00000 -0.00013 -0.00013 -1.01093 D60 -3.04662 -0.00000 0.00000 -0.00010 -0.00010 -3.04672 D61 -3.10577 -0.00001 0.00000 -0.00011 -0.00011 -3.10588 D62 1.03780 -0.00000 0.00000 -0.00011 -0.00011 1.03769 D63 -0.99802 -0.00000 0.00000 -0.00008 -0.00008 -0.99810 D64 1.01418 0.00000 0.00000 -0.00065 -0.00065 1.01353 D65 -3.13108 -0.00000 0.00000 -0.00065 -0.00065 -3.13173 D66 -1.08101 -0.00000 0.00000 -0.00070 -0.00070 -1.08171 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.539517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5335 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5377 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R10 R(3,15) 1.53 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5279 -DE/DX = 0.0 ! ! R12 R(4,12) 1.097 -DE/DX = 0.0 ! ! R13 R(4,13) 1.096 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5224 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0987 -DE/DX = 0.0 ! ! R16 R(5,10) 1.4399 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0962 -DE/DX = 0.0 ! ! R19 R(10,11) 0.965 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0933 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0933 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6695 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.2838 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.2507 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.3354 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.7209 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.4366 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1484 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.3518 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.0473 -DE/DX = 0.0 ! ! A10 A(3,2,19) 108.8228 -DE/DX = 0.0 ! ! A11 A(3,2,20) 109.7175 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.5884 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.0839 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.6032 -DE/DX = 0.0 ! ! A15 A(2,3,15) 111.8926 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.7323 -DE/DX = 0.0 ! ! A17 A(4,3,15) 111.4513 -DE/DX = 0.0 ! ! A18 A(14,3,15) 107.8866 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.1509 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.4793 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.9575 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.46 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.6137 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.0346 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.381 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.8683 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.676 -DE/DX = 0.0 ! ! A28 A(6,5,9) 108.7041 -DE/DX = 0.0 ! ! A29 A(6,5,10) 107.5555 -DE/DX = 0.0 ! ! A30 A(9,5,10) 108.5739 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.0447 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.6828 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.8434 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.592 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.4229 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.1492 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.258 -DE/DX = 0.0 ! ! A38 A(3,15,16) 111.1442 -DE/DX = 0.0 ! ! A39 A(3,15,17) 111.2905 -DE/DX = 0.0 ! ! A40 A(3,15,18) 110.8694 -DE/DX = 0.0 ! ! A41 A(16,15,17) 107.8485 -DE/DX = 0.0 ! ! A42 A(16,15,18) 107.7596 -DE/DX = 0.0 ! ! A43 A(17,15,18) 107.7703 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.5926 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 66.2154 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.0239 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 66.5032 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -172.6888 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -55.9281 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -176.8425 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.0345 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.7262 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.62 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.5776 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.3032 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -66.4458 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 55.5117 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 173.631 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 177.1735 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -60.8689 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 57.2503 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.9711 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -63.1729 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 178.4831 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -67.142 -DE/DX = 0.0 ! ! D23 D(19,2,3,14) 175.714 -DE/DX = 0.0 ! ! D24 D(19,2,3,15) 57.37 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 176.5894 -DE/DX = 0.0 ! ! D26 D(20,2,3,14) 59.4455 -DE/DX = 0.0 ! ! D27 D(20,2,3,15) -58.8985 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.7906 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 65.6487 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -177.0267 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 62.273 -DE/DX = 0.0 ! ! D32 D(14,3,4,12) -177.2877 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) -59.963 -DE/DX = 0.0 ! ! D34 D(15,3,4,5) -179.5565 -DE/DX = 0.0 ! ! D35 D(15,3,4,12) -59.1172 -DE/DX = 0.0 ! ! D36 D(15,3,4,13) 58.2075 -DE/DX = 0.0 ! ! D37 D(2,3,15,16) 58.0133 -DE/DX = 0.0 ! ! D38 D(2,3,15,17) 178.2393 -DE/DX = 0.0 ! ! D39 D(2,3,15,18) -61.8185 -DE/DX = 0.0 ! ! D40 D(4,3,15,16) -178.2397 -DE/DX = 0.0 ! ! D41 D(4,3,15,17) -58.0137 -DE/DX = 0.0 ! ! D42 D(4,3,15,18) 61.9285 -DE/DX = 0.0 ! ! D43 D(14,3,15,16) -60.162 -DE/DX = 0.0 ! ! D44 D(14,3,15,17) 60.064 -DE/DX = 0.0 ! ! D45 D(14,3,15,18) -179.9938 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 56.1422 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -63.7085 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 176.4193 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -64.8864 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 175.2629 -DE/DX = 0.0 ! ! D51 D(12,4,5,10) 55.3907 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 178.5736 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 58.7229 -DE/DX = 0.0 ! ! D54 D(13,4,5,10) -61.1493 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -55.2712 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -177.8621 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 65.4939 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 64.6766 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -57.9143 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -174.5583 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -177.9476 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 59.4615 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -57.1825 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 58.1081 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) -179.3976 -DE/DX = 0.0 ! ! D66 D(9,5,10,11) -61.9372 -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 0.911250D+00 0.231617D+01 0.772590D+01 x 0.206663D+00 0.525284D+00 0.175216D+01 y -0.699720D+00 -0.177851D+01 -0.593248D+01 z 0.545947D+00 0.138766D+01 0.462873D+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 0.115090D+03 0.170546D+02 0.189758D+02 aniso 0.134873D+02 0.199861D+01 0.222376D+01 xx 0.114210D+03 0.169241D+02 0.188306D+02 yx 0.536664D+01 0.795253D+00 0.884839D+00 yy 0.111525D+03 0.165262D+02 0.183879D+02 zx 0.431631D+00 0.639610D-01 0.711663D-01 zy -0.387568D+01 -0.574316D+00 -0.639013D+00 zz 0.119536D+03 0.177134D+02 0.197088D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00476062 0.01508577 -0.01144380 6 -0.65991876 2.21017564 1.76115904 6 1.70005966 3.35274019 3.00682130 6 3.63550614 4.10611333 0.97441068 6 4.30065491 1.90062887 -0.76621060 6 1.95037263 0.79502271 -2.00317327 1 2.48030384 -0.82061431 -3.17757407 1 1.13892224 2.22560844 -3.26261817 1 5.22441805 0.41637063 0.35370758 8 5.99262127 2.66512026 -2.75545932 1 7.49875709 3.35323592 -1.99148300 1 2.86182306 5.64379882 -0.18076172 1 5.35730604 4.82797135 1.87092191 1 2.56310360 1.87900937 4.18622180 6 1.04059747 5.58725684 4.71887450 1 -0.29092501 5.02690013 6.19588670 1 2.72545400 6.34873552 5.64086821 1 0.17020897 7.11647795 3.63194664 1 -1.63435511 3.69325819 0.68749040 1 -1.98013759 1.57333916 3.22036559 1 0.74280733 -1.56378380 1.10210436 1 -1.71026276 -0.68375904 -0.94492135 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.911250D+00 0.231617D+01 0.772590D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.911250D+00 0.231617D+01 0.772590D+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 0.115090D+03 0.170546D+02 0.189758D+02 aniso 0.134873D+02 0.199861D+01 0.222376D+01 xx 0.115585D+03 0.171279D+02 0.190574D+02 yx 0.277126D+01 0.410658D+00 0.456919D+00 yy 0.113333D+03 0.167942D+02 0.186861D+02 zx -0.505472D+01 -0.749033D+00 -0.833411D+00 zy 0.499426D+01 0.740073D+00 0.823442D+00 zz 0.116352D+03 0.172417D+02 0.191839D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 cis (1R,3S)-3-methylcylcohexanol isomer 2\\0,1\C ,-0.0029422185,0.0094152757,0.0030731244\C,0.0007465858,-0.0153248202, 1.5356363109\C,1.4247639555,-0.0037997136,2.1116028078\C,2.2155169516, 1.1852552882,1.5410946713\C,2.2201840791,1.1941033487,0.0132481987\C,0 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WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 1 hours 57 minutes 55.3 seconds. Elapsed time: 0 days 1 hours 57 minutes 59.7 seconds. File lengths (MBytes): RWF= 205 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 11:25:14 2021.