Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/233378/Gau-6800.inp" -scrdir="/scratch/webmo-13362/233378/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6801. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 4-Mar-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C10H12O cis-anethole C1 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 C 11 B11 6 A10 7 D9 0 C 12 B12 11 A11 6 D10 0 H 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 13 B15 12 A14 11 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 6 A16 7 D15 0 H 5 B18 6 A17 7 D16 0 H 4 B19 5 A18 6 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.41818 B2 1.36523 B3 1.39942 B4 1.39431 B5 1.40533 B6 1.41246 B7 1.40234 B8 1.08578 B9 1.0826 B10 1.47012 B11 1.35201 B12 1.5065 B13 1.09494 B14 1.09607 B15 1.09962 B16 1.08924 B17 1.09054 B18 1.08775 B19 1.08416 B20 1.09161 B21 1.09823 B22 1.09821 A1 118.19218 A2 124.89627 A3 119.44431 A4 122.53828 A5 116.71479 A6 119.23769 A7 118.40771 A8 120.13827 A9 125.0583 A10 130.99358 A11 128.88755 A12 110.54264 A13 112.07193 A14 112.16806 A15 115.18266 A16 113.1562 A17 118.87444 A18 119.41118 A19 105.93998 A20 111.61434 A21 111.59964 D1 -0.02182 D2 -179.92942 D3 -0.55266 D4 1.32309 D5 -0.45753 D6 -178.83757 D7 177.2558 D8 179.99584 D9 -16.72562 D10 -1.22013 D11 -161.21279 D12 -40.93184 D13 79.71145 D14 17.65005 D15 164.81943 D16 -179.12811 D17 179.67292 D18 179.97689 D19 -61.20325 D20 61.16098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4182 estimate D2E/DX2 ! ! R2 R(1,21) 1.0916 estimate D2E/DX2 ! ! R3 R(1,22) 1.0982 estimate D2E/DX2 ! ! R4 R(1,23) 1.0982 estimate D2E/DX2 ! ! R5 R(2,3) 1.3652 estimate D2E/DX2 ! ! R6 R(3,4) 1.3994 estimate D2E/DX2 ! ! R7 R(3,8) 1.4023 estimate D2E/DX2 ! ! R8 R(4,5) 1.3943 estimate D2E/DX2 ! ! R9 R(4,20) 1.0842 estimate D2E/DX2 ! ! R10 R(5,6) 1.4053 estimate D2E/DX2 ! ! R11 R(5,19) 1.0877 estimate D2E/DX2 ! ! R12 R(6,7) 1.4125 estimate D2E/DX2 ! ! R13 R(6,11) 1.4701 estimate D2E/DX2 ! ! R14 R(7,8) 1.3875 estimate D2E/DX2 ! ! R15 R(7,10) 1.0826 estimate D2E/DX2 ! ! R16 R(8,9) 1.0858 estimate D2E/DX2 ! ! R17 R(11,12) 1.352 estimate D2E/DX2 ! ! R18 R(11,18) 1.0905 estimate D2E/DX2 ! ! R19 R(12,13) 1.5065 estimate D2E/DX2 ! ! R20 R(12,17) 1.0892 estimate D2E/DX2 ! ! R21 R(13,14) 1.0949 estimate D2E/DX2 ! ! R22 R(13,15) 1.0961 estimate D2E/DX2 ! ! R23 R(13,16) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,21) 105.94 estimate D2E/DX2 ! ! A2 A(2,1,22) 111.6143 estimate D2E/DX2 ! ! A3 A(2,1,23) 111.5996 estimate D2E/DX2 ! ! A4 A(21,1,22) 109.2547 estimate D2E/DX2 ! ! A5 A(21,1,23) 109.258 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.0937 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.1922 estimate D2E/DX2 ! ! A8 A(2,3,4) 124.8963 estimate D2E/DX2 ! ! A9 A(2,3,8) 115.8641 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.2377 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.4443 estimate D2E/DX2 ! ! A12 A(3,4,20) 121.1441 estimate D2E/DX2 ! ! A13 A(5,4,20) 119.4112 estimate D2E/DX2 ! ! A14 A(4,5,6) 122.5383 estimate D2E/DX2 ! ! A15 A(4,5,19) 118.5858 estimate D2E/DX2 ! ! A16 A(6,5,19) 118.8744 estimate D2E/DX2 ! ! A17 A(5,6,7) 116.7148 estimate D2E/DX2 ! ! A18 A(5,6,11) 118.2178 estimate D2E/DX2 ! ! A19 A(7,6,11) 125.0583 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.4795 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.1383 estimate D2E/DX2 ! ! A22 A(8,7,10) 118.3631 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.5711 estimate D2E/DX2 ! ! A24 A(3,8,9) 118.4077 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.0191 estimate D2E/DX2 ! ! A26 A(6,11,12) 130.9936 estimate D2E/DX2 ! ! A27 A(6,11,18) 113.1562 estimate D2E/DX2 ! ! A28 A(12,11,18) 115.8342 estimate D2E/DX2 ! ! A29 A(11,12,13) 128.8876 estimate D2E/DX2 ! ! A30 A(11,12,17) 115.9209 estimate D2E/DX2 ! ! A31 A(13,12,17) 115.1827 estimate D2E/DX2 ! ! A32 A(12,13,14) 110.5426 estimate D2E/DX2 ! ! A33 A(12,13,15) 112.0719 estimate D2E/DX2 ! ! A34 A(12,13,16) 112.1681 estimate D2E/DX2 ! ! A35 A(14,13,15) 107.801 estimate D2E/DX2 ! ! A36 A(14,13,16) 106.7994 estimate D2E/DX2 ! ! A37 A(15,13,16) 107.1957 estimate D2E/DX2 ! ! D1 D(21,1,2,3) 179.9769 estimate D2E/DX2 ! ! D2 D(22,1,2,3) -61.2032 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 61.161 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -0.0218 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.5097 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.9294 estimate D2E/DX2 ! ! D7 D(2,3,4,20) -0.159 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.4575 estimate D2E/DX2 ! ! D9 D(8,3,4,20) 179.3129 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.841 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.6811 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.6404 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -178.8376 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.5527 estimate D2E/DX2 ! ! D15 D(3,4,5,19) 179.8973 estimate D2E/DX2 ! ! D16 D(20,4,5,6) 179.6729 estimate D2E/DX2 ! ! D17 D(20,4,5,19) 0.1229 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 1.3231 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -179.7204 estimate D2E/DX2 ! ! D20 D(19,5,6,7) -179.1281 estimate D2E/DX2 ! ! D21 D(19,5,6,11) -0.1716 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -1.1274 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 177.2558 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 179.9958 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -1.6209 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 164.4131 estimate D2E/DX2 ! ! D27 D(5,6,11,18) -14.0419 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -16.7256 estimate D2E/DX2 ! ! D29 D(7,6,11,18) 164.8194 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.1776 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 179.6417 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -178.2335 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 1.2307 estimate D2E/DX2 ! ! D34 D(6,11,12,13) -1.2201 estimate D2E/DX2 ! ! D35 D(6,11,12,17) 179.924 estimate D2E/DX2 ! ! D36 D(18,11,12,13) 177.2015 estimate D2E/DX2 ! ! D37 D(18,11,12,17) -1.6543 estimate D2E/DX2 ! ! D38 D(11,12,13,14) -161.2128 estimate D2E/DX2 ! ! D39 D(11,12,13,15) -40.9318 estimate D2E/DX2 ! ! D40 D(11,12,13,16) 79.7115 estimate D2E/DX2 ! ! D41 D(17,12,13,14) 17.6501 estimate D2E/DX2 ! ! D42 D(17,12,13,15) 137.931 estimate D2E/DX2 ! ! D43 D(17,12,13,16) -101.4257 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.418184 3 6 0 1.203267 0.000000 2.063159 4 6 0 2.451140 -0.000437 1.429761 5 6 0 3.611893 -0.001882 2.202254 6 6 0 3.584809 0.008493 3.607282 7 6 0 2.311301 -0.008458 4.217965 8 6 0 1.146324 -0.010798 3.464300 9 1 0 0.171223 -0.029693 3.941519 10 1 0 2.226146 -0.046420 5.296538 11 6 0 4.866576 0.012252 4.327218 12 6 0 5.158798 0.295602 5.616505 13 6 0 4.232509 0.727379 6.723342 14 1 0 4.797803 1.190572 7.538687 15 1 0 3.487654 1.453250 6.377414 16 1 0 3.683078 -0.119801 7.158753 17 1 0 6.209156 0.219025 5.894572 18 1 0 5.716542 -0.236742 3.690950 19 1 0 4.574356 -0.003918 1.695446 20 1 0 2.531158 -0.003390 0.348558 21 1 0 -1.049642 -0.000423 -0.299790 22 1 0 0.491822 0.894741 -0.404540 23 1 0 0.492524 -0.894455 -0.404272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418184 0.000000 3 C 2.388405 1.365227 0.000000 4 C 2.837658 2.451167 1.399421 0.000000 5 C 4.230331 3.696017 2.412640 1.394308 0.000000 6 C 5.085608 4.200366 2.838332 2.454971 1.405328 7 C 4.809720 3.630558 2.423014 2.791720 2.398890 8 C 3.649048 2.345371 1.402339 2.417022 2.769814 9 H 3.945348 2.529312 2.143416 3.392316 3.855390 10 H 5.745537 4.472081 3.391633 3.873590 3.390704 11 C 6.512183 5.669761 4.306500 3.772234 2.467773 12 C 7.631888 6.657813 5.325399 4.994785 3.760123 13 C 7.977878 6.825533 5.605594 5.632494 4.621388 14 H 9.014886 7.867460 6.657293 6.651640 5.595163 15 H 7.412630 6.234551 5.093442 5.259928 4.423213 16 H 8.051531 6.821550 5.668235 5.861166 4.958413 17 H 8.564319 7.657652 6.307663 5.839982 4.519711 18 H 6.808672 6.156327 4.803686 3.978903 2.588614 19 H 4.878451 4.582753 3.391087 2.139778 1.087747 20 H 2.555047 2.747885 2.168678 1.084164 2.145736 21 H 1.091615 2.013253 3.264833 3.904718 5.290571 22 H 1.098227 2.089204 2.719606 2.829298 4.163430 23 H 1.098210 2.089013 2.719084 2.828271 4.161865 6 7 8 9 10 6 C 0.000000 7 C 1.412461 0.000000 8 C 2.442749 1.387511 0.000000 9 H 3.430123 2.157964 1.085780 0.000000 10 H 2.168541 1.082596 2.127059 2.461517 0.000000 11 C 1.470118 2.557694 3.819088 4.711355 2.813343 12 C 2.568433 3.186943 4.563531 5.271366 2.969816 13 C 3.262842 3.241822 4.548714 4.980536 2.580703 14 H 4.280725 4.318282 5.601537 5.986143 3.629160 15 H 3.125763 2.860703 4.013913 4.373948 2.238014 16 H 3.555146 3.246907 4.482854 4.763595 2.365561 17 H 3.487580 4.249239 5.620614 6.350820 4.036394 18 H 2.147423 3.453335 4.581409 5.554838 3.846687 19 H 2.152783 3.388885 3.857498 4.942984 4.299275 20 H 3.424852 3.875651 3.409643 4.298762 4.957559 21 H 6.061636 5.630818 4.357838 4.413624 6.484735 22 H 5.142638 5.049140 4.026946 4.454839 6.032906 23 H 5.144911 5.045593 4.021709 4.442628 6.018624 11 12 13 14 15 11 C 0.000000 12 C 1.352015 0.000000 13 C 2.579701 1.506496 0.000000 14 H 3.421506 2.150830 1.094940 0.000000 15 H 2.860281 2.170680 1.096067 1.770323 0.000000 16 H 3.071758 2.174589 1.099623 1.761828 1.767250 17 H 2.074096 1.089237 2.202820 2.374644 3.027048 18 H 1.090540 2.074183 3.511024 4.205519 3.878287 19 H 2.647995 3.975675 5.092288 5.968267 5.022459 20 H 4.613476 5.894503 6.638260 7.632902 6.275651 21 H 7.510726 8.581079 8.817891 9.851538 8.202761 22 H 6.504367 7.641506 8.051549 9.040124 7.435176 23 H 6.507030 7.709741 8.211011 9.272182 7.776489 16 17 18 19 20 16 H 0.000000 17 H 2.845000 0.000000 18 H 4.021730 2.303550 0.000000 19 H 5.536744 4.511645 2.311024 0.000000 20 H 6.907911 6.658484 4.623063 2.447196 0.000000 21 H 8.834181 9.545074 7.858950 5.967440 3.639023 22 H 8.271445 8.533657 6.734314 4.678099 2.352166 23 H 8.244941 8.578761 6.670366 4.675812 2.348782 21 22 23 21 H 0.000000 22 H 1.785610 0.000000 23 H 1.785633 1.789196 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.075979 0.107196 0.152748 2 8 0 -3.000376 -0.805429 0.006321 3 6 0 -1.730443 -0.305485 -0.027900 4 6 0 -1.401159 1.051070 0.070636 5 6 0 -0.062186 1.436752 0.020668 6 6 0 0.986500 0.511091 -0.114813 7 6 0 0.622289 -0.848821 -0.228982 8 6 0 -0.705376 -1.249499 -0.184836 9 1 0 -0.977303 -2.296439 -0.279129 10 1 0 1.382741 -1.604337 -0.380381 11 6 0 2.364452 1.022161 -0.150924 12 6 0 3.549249 0.389931 0.005552 13 6 0 3.814101 -1.064448 0.295663 14 1 0 4.827637 -1.199755 0.687236 15 1 0 3.112849 -1.471686 1.033068 16 1 0 3.735977 -1.688400 -0.606419 17 1 0 4.437001 1.016403 -0.071040 18 1 0 2.418159 2.099708 -0.309935 19 1 0 0.177818 2.494951 0.096866 20 1 0 -2.169443 1.807948 0.181487 21 1 0 -4.984455 -0.498022 0.155041 22 1 0 -4.008911 0.663318 1.097382 23 1 0 -4.117752 0.820055 -0.681609 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4709418 0.5242179 0.4611405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 561.3191210463 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 189 RedAO= T EigKep= 4.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -463.485896533 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17724 -10.24459 -10.24105 -10.18826 -10.18721 Alpha occ. eigenvalues -- -10.18567 -10.18542 -10.18265 -10.18127 -10.18005 Alpha occ. eigenvalues -- -10.17886 -1.06281 -0.84991 -0.78816 -0.75175 Alpha occ. eigenvalues -- -0.73889 -0.70672 -0.66806 -0.60728 -0.59259 Alpha occ. eigenvalues -- -0.54469 -0.52427 -0.48631 -0.46771 -0.46120 Alpha occ. eigenvalues -- -0.44783 -0.43772 -0.41790 -0.40954 -0.40449 Alpha occ. eigenvalues -- -0.38533 -0.37585 -0.37213 -0.34708 -0.33031 Alpha occ. eigenvalues -- -0.32482 -0.32148 -0.26161 -0.24750 -0.19751 Alpha virt. eigenvalues -- -0.01523 0.00286 0.06977 0.08982 0.10445 Alpha virt. eigenvalues -- 0.11476 0.12317 0.14118 0.15043 0.15756 Alpha virt. eigenvalues -- 0.16389 0.16781 0.18317 0.19128 0.20554 Alpha virt. eigenvalues -- 0.20736 0.22511 0.24515 0.25646 0.28714 Alpha virt. eigenvalues -- 0.32192 0.34322 0.36198 0.37972 0.42669 Alpha virt. eigenvalues -- 0.46866 0.50375 0.50765 0.52228 0.54015 Alpha virt. eigenvalues -- 0.54646 0.55317 0.56649 0.57884 0.59080 Alpha virt. eigenvalues -- 0.59533 0.60388 0.61125 0.61472 0.62174 Alpha virt. eigenvalues -- 0.63258 0.65128 0.65930 0.67383 0.70695 Alpha virt. eigenvalues -- 0.74282 0.74694 0.76021 0.78811 0.80065 Alpha virt. eigenvalues -- 0.82589 0.84272 0.84400 0.85808 0.86072 Alpha virt. eigenvalues -- 0.87335 0.88808 0.89665 0.90127 0.92399 Alpha virt. eigenvalues -- 0.93404 0.94916 0.97370 0.98011 0.99480 Alpha virt. eigenvalues -- 1.00385 1.02434 1.04852 1.05982 1.08704 Alpha virt. eigenvalues -- 1.12574 1.17219 1.19229 1.22709 1.23821 Alpha virt. eigenvalues -- 1.24511 1.28549 1.30909 1.37169 1.37791 Alpha virt. eigenvalues -- 1.41722 1.44424 1.45932 1.47049 1.48906 Alpha virt. eigenvalues -- 1.50383 1.52054 1.52519 1.53359 1.56937 Alpha virt. eigenvalues -- 1.68976 1.75487 1.77408 1.81929 1.84028 Alpha virt. eigenvalues -- 1.85188 1.88716 1.89946 1.91448 1.97499 Alpha virt. eigenvalues -- 1.98647 1.99512 1.99743 2.01119 2.05904 Alpha virt. eigenvalues -- 2.07608 2.10021 2.11033 2.11325 2.14297 Alpha virt. eigenvalues -- 2.15064 2.18410 2.24568 2.24911 2.26359 Alpha virt. eigenvalues -- 2.29199 2.31769 2.33653 2.35979 2.37918 Alpha virt. eigenvalues -- 2.39152 2.49275 2.52642 2.54284 2.57450 Alpha virt. eigenvalues -- 2.62272 2.64683 2.67266 2.68508 2.73691 Alpha virt. eigenvalues -- 2.77367 2.78750 2.87880 2.96253 2.99629 Alpha virt. eigenvalues -- 3.11631 3.22242 3.43678 4.05378 4.07981 Alpha virt. eigenvalues -- 4.11901 4.14052 4.19360 4.25327 4.31410 Alpha virt. eigenvalues -- 4.35362 4.40730 4.55503 4.78006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893689 0.249090 -0.043355 -0.006613 0.000342 -0.000004 2 O 0.249090 8.198645 0.278686 -0.061889 0.003981 0.000153 3 C -0.043355 0.278686 4.509766 0.468455 0.001882 -0.031728 4 C -0.006613 -0.061889 0.468455 5.130312 0.454458 -0.015694 5 C 0.000342 0.003981 0.001882 0.454458 5.055308 0.509168 6 C -0.000004 0.000153 -0.031728 -0.015694 0.509168 4.619639 7 C -0.000129 0.003205 -0.015579 -0.046694 -0.046319 0.514721 8 C 0.004177 -0.053504 0.537327 -0.062965 -0.046860 -0.017248 9 H -0.000221 0.000057 -0.036468 0.007563 0.000189 0.003494 10 H 0.000003 -0.000061 0.004381 0.000210 0.006589 -0.039467 11 C 0.000000 0.000000 0.000150 0.007339 -0.043157 0.403431 12 C 0.000000 0.000000 0.000020 -0.000293 0.006249 -0.026950 13 C 0.000000 0.000000 -0.000002 0.000010 -0.000043 -0.015254 14 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000157 15 H 0.000000 0.000000 -0.000005 -0.000007 -0.000016 0.002407 16 H 0.000000 0.000000 0.000001 -0.000001 0.000010 0.001561 17 H 0.000000 0.000000 0.000000 0.000002 -0.000185 0.005412 18 H 0.000000 0.000000 -0.000015 0.000435 -0.010240 -0.050270 19 H -0.000008 -0.000051 0.003248 -0.043229 0.350750 -0.041971 20 H 0.006091 -0.007715 -0.045837 0.352321 -0.036468 0.003183 21 H 0.386387 -0.033589 0.003188 0.000215 0.000002 0.000000 22 H 0.362644 -0.035498 -0.004332 0.004791 -0.000157 -0.000003 23 H 0.362503 -0.035535 -0.004350 0.004710 -0.000180 -0.000002 7 8 9 10 11 12 1 C -0.000129 0.004177 -0.000221 0.000003 0.000000 0.000000 2 O 0.003205 -0.053504 0.000057 -0.000061 0.000000 0.000000 3 C -0.015579 0.537327 -0.036468 0.004381 0.000150 0.000020 4 C -0.046694 -0.062965 0.007563 0.000210 0.007339 -0.000293 5 C -0.046319 -0.046860 0.000189 0.006589 -0.043157 0.006249 6 C 0.514721 -0.017248 0.003494 -0.039467 0.403431 -0.026950 7 C 5.027510 0.505145 -0.039923 0.351635 -0.056206 -0.015571 8 C 0.505145 4.997623 0.344394 -0.045480 0.006873 0.000092 9 H -0.039923 0.344394 0.590662 -0.006368 -0.000137 0.000001 10 H 0.351635 -0.045480 -0.006368 0.595457 -0.009427 0.000305 11 C -0.056206 0.006873 -0.000137 -0.009427 4.958549 0.632629 12 C -0.015571 0.000092 0.000001 0.000305 0.632629 4.925227 13 C -0.000430 -0.000005 0.000000 0.003629 -0.036785 0.370672 14 H 0.000220 -0.000003 0.000000 0.000075 0.003188 -0.023865 15 H 0.002200 0.000160 -0.000010 0.001186 -0.006160 -0.033556 16 H -0.002504 -0.000031 -0.000003 0.003499 -0.005225 -0.031064 17 H -0.000022 0.000002 0.000000 0.000001 -0.021182 0.359850 18 H 0.005990 -0.000150 0.000002 -0.000068 0.350979 -0.047552 19 H 0.006362 0.000522 0.000017 -0.000197 -0.010157 0.000338 20 H 0.000636 0.004597 -0.000171 0.000016 -0.000148 0.000002 21 H 0.000004 -0.000105 -0.000029 0.000000 0.000000 0.000000 22 H -0.000001 0.000034 0.000029 0.000000 0.000000 0.000000 23 H -0.000002 0.000044 0.000030 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000002 0.000000 -0.000005 0.000001 0.000000 -0.000015 4 C 0.000010 0.000000 -0.000007 -0.000001 0.000002 0.000435 5 C -0.000043 0.000003 -0.000016 0.000010 -0.000185 -0.010240 6 C -0.015254 0.000157 0.002407 0.001561 0.005412 -0.050270 7 C -0.000430 0.000220 0.002200 -0.002504 -0.000022 0.005990 8 C -0.000005 -0.000003 0.000160 -0.000031 0.000002 -0.000150 9 H 0.000000 0.000000 -0.000010 -0.000003 0.000000 0.000002 10 H 0.003629 0.000075 0.001186 0.003499 0.000001 -0.000068 11 C -0.036785 0.003188 -0.006160 -0.005225 -0.021182 0.350979 12 C 0.370672 -0.023865 -0.033556 -0.031064 0.359850 -0.047552 13 C 5.123335 0.366584 0.370826 0.367934 -0.062246 0.006548 14 H 0.366584 0.571054 -0.027654 -0.033035 -0.006518 -0.000175 15 H 0.370826 -0.027654 0.556382 -0.035173 0.004199 -0.000024 16 H 0.367934 -0.033035 -0.035173 0.569133 0.002864 -0.000160 17 H -0.062246 -0.006518 0.004199 0.002864 0.603957 -0.010949 18 H 0.006548 -0.000175 -0.000024 -0.000160 -0.010949 0.629323 19 H 0.000003 0.000000 -0.000002 0.000000 -0.000020 0.007656 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.000008 0.006091 0.386387 0.362644 0.362503 2 O -0.000051 -0.007715 -0.033589 -0.035498 -0.035535 3 C 0.003248 -0.045837 0.003188 -0.004332 -0.004350 4 C -0.043229 0.352321 0.000215 0.004791 0.004710 5 C 0.350750 -0.036468 0.000002 -0.000157 -0.000180 6 C -0.041971 0.003183 0.000000 -0.000003 -0.000002 7 C 0.006362 0.000636 0.000004 -0.000001 -0.000002 8 C 0.000522 0.004597 -0.000105 0.000034 0.000044 9 H 0.000017 -0.000171 -0.000029 0.000029 0.000030 10 H -0.000197 0.000016 0.000000 0.000000 0.000000 11 C -0.010157 -0.000148 0.000000 0.000000 0.000000 12 C 0.000338 0.000002 0.000000 0.000000 0.000000 13 C 0.000003 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000020 0.000000 0.000000 0.000000 0.000000 18 H 0.007656 -0.000010 0.000000 0.000000 0.000000 19 H 0.604319 -0.005754 0.000000 0.000002 0.000003 20 H -0.005754 0.595364 -0.000108 0.001710 0.001910 21 H 0.000000 -0.000108 0.538163 -0.031921 -0.031850 22 H 0.000002 0.001710 -0.031921 0.600299 -0.049720 23 H 0.000003 0.001910 -0.031850 -0.049720 0.600420 Mulliken charges: 1 1 C -0.214598 2 O -0.505975 3 C 0.374569 4 C -0.193436 5 C -0.205306 6 C 0.175265 7 C -0.194248 8 C -0.174640 9 H 0.136889 10 H 0.134083 11 C -0.174553 12 C -0.116535 13 C -0.494776 14 H 0.149971 15 H 0.165248 16 H 0.162195 17 H 0.124834 18 H 0.118679 19 H 0.128167 20 H 0.130381 21 H 0.169644 22 H 0.152121 23 H 0.152020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259187 2 O -0.505975 3 C 0.374569 4 C -0.063055 5 C -0.077139 6 C 0.175265 7 C -0.060165 8 C -0.037750 11 C -0.055873 12 C 0.008299 13 C -0.017362 Electronic spatial extent (au): = 2412.4905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9887 Y= 0.7362 Z= 0.1714 Tot= 1.2445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0188 YY= -61.9413 ZZ= -68.9648 XY= -4.6363 XZ= -0.7320 YZ= 0.3314 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6228 YY= -0.2997 ZZ= -7.3232 XY= -4.6363 XZ= -0.7320 YZ= 0.3314 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.7740 YYY= -0.0880 ZZZ= 1.4326 XYY= -0.6021 XXY= 7.6998 XXZ= 4.2494 XZZ= -8.0638 YZZ= -2.9537 YYZ= -1.1967 XYZ= -0.9308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2349.9295 YYYY= -444.1229 ZZZZ= -95.0629 XXXY= -23.3367 XXXZ= -4.0712 YYYX= 10.7842 YYYZ= 3.3723 ZZZX= -0.4371 ZZZY= -0.2932 XXYY= -518.5141 XXZZ= -473.5129 YYZZ= -98.4020 XXYZ= -2.1312 YYXZ= -3.6350 ZZXY= -3.2512 N-N= 5.613191210463D+02 E-N=-2.198137938550D+03 KE= 4.590065633874D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001705 0.000006716 -0.000011558 2 8 0.000009852 -0.000010954 0.000012135 3 6 -0.000056232 0.000010643 -0.000081677 4 6 0.000132666 -0.000002206 -0.000004972 5 6 0.000039554 0.000152301 -0.000083893 6 6 0.000347565 0.000232135 0.000524900 7 6 0.000124279 -0.000128476 -0.000223123 8 6 0.000133099 0.000016111 0.000227513 9 1 0.000010213 -0.000000728 0.000015165 10 1 0.000085860 0.000020316 0.000364321 11 6 0.000850886 0.001372175 0.005438707 12 6 -0.001398088 -0.001037288 -0.005697519 13 6 -0.000050996 -0.000057721 -0.000456066 14 1 -0.000001594 0.000176076 -0.000134447 15 1 -0.000245156 -0.000142687 -0.000119496 16 1 0.000116007 -0.000068081 0.000127621 17 1 -0.000111713 -0.000382857 -0.000207971 18 1 -0.000007057 -0.000138843 0.000323866 19 1 -0.000002020 -0.000007207 -0.000015809 20 1 0.000017949 -0.000005633 0.000006577 21 1 0.000002969 0.000003271 -0.000002130 22 1 0.000004005 -0.000004327 -0.000002325 23 1 -0.000003757 -0.000002735 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697519 RMS 0.001001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006872527 RMS 0.000717598 Search for a local minimum. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00680 0.01161 0.01451 0.01504 0.01717 Eigenvalues --- 0.01960 0.01991 0.02073 0.02085 0.02091 Eigenvalues --- 0.02114 0.02131 0.02140 0.02152 0.02176 Eigenvalues --- 0.02724 0.06970 0.07165 0.10028 0.10643 Eigenvalues --- 0.15994 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21999 0.22001 0.22001 Eigenvalues --- 0.22953 0.23999 0.24995 0.24999 0.25000 Eigenvalues --- 0.31705 0.33724 0.33879 0.33881 0.34121 Eigenvalues --- 0.34248 0.34627 0.34750 0.34901 0.35074 Eigenvalues --- 0.35305 0.35496 0.35683 0.35726 0.41082 Eigenvalues --- 0.41620 0.42735 0.44696 0.44998 0.45952 Eigenvalues --- 0.47327 0.51905 0.54595 RFO step: Lambda=-1.57479217D-04 EMin= 6.80021978D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01685283 RMS(Int)= 0.00018800 Iteration 2 RMS(Cart)= 0.00020946 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67998 0.00001 0.00000 0.00002 0.00002 2.68000 R2 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 R3 2.07535 0.00000 0.00000 -0.00001 -0.00001 2.07534 R4 2.07532 0.00000 0.00000 0.00000 0.00000 2.07531 R5 2.57991 -0.00001 0.00000 -0.00001 -0.00001 2.57989 R6 2.64452 0.00015 0.00000 0.00036 0.00036 2.64488 R7 2.65004 0.00019 0.00000 0.00043 0.00043 2.65047 R8 2.63486 -0.00009 0.00000 -0.00018 -0.00018 2.63468 R9 2.04877 -0.00001 0.00000 -0.00001 -0.00001 2.04876 R10 2.65568 -0.00001 0.00000 -0.00003 -0.00003 2.65565 R11 2.05554 0.00001 0.00000 0.00002 0.00002 2.05556 R12 2.66916 -0.00029 0.00000 -0.00070 -0.00070 2.66846 R13 2.77812 -0.00109 0.00000 -0.00305 -0.00305 2.77507 R14 2.62202 -0.00020 0.00000 -0.00044 -0.00044 2.62157 R15 2.04581 0.00036 0.00000 0.00100 0.00100 2.04681 R16 2.05183 0.00000 0.00000 -0.00001 -0.00001 2.05182 R17 2.55494 -0.00687 0.00000 -0.01258 -0.01258 2.54235 R18 2.06082 -0.00016 0.00000 -0.00047 -0.00047 2.06036 R19 2.84686 -0.00035 0.00000 -0.00110 -0.00110 2.84577 R20 2.05836 -0.00013 0.00000 -0.00038 -0.00038 2.05798 R21 2.06914 -0.00003 0.00000 -0.00008 -0.00008 2.06906 R22 2.07127 0.00011 0.00000 0.00031 0.00031 2.07158 R23 2.07799 0.00005 0.00000 0.00014 0.00014 2.07813 A1 1.84900 0.00000 0.00000 -0.00001 -0.00001 1.84900 A2 1.94804 0.00000 0.00000 0.00001 0.00001 1.94804 A3 1.94778 0.00000 0.00000 0.00001 0.00001 1.94779 A4 1.90685 0.00000 0.00000 -0.00001 -0.00001 1.90685 A5 1.90691 0.00000 0.00000 -0.00001 -0.00001 1.90690 A6 1.90404 0.00000 0.00000 0.00001 0.00001 1.90405 A7 2.06284 0.00001 0.00000 0.00004 0.00004 2.06288 A8 2.17985 -0.00001 0.00000 -0.00010 -0.00010 2.17975 A9 2.02221 -0.00002 0.00000 -0.00014 -0.00014 2.02207 A10 2.08109 0.00003 0.00000 0.00024 0.00024 2.08133 A11 2.08470 -0.00005 0.00000 -0.00007 -0.00007 2.08463 A12 2.11436 0.00004 0.00000 0.00014 0.00014 2.11451 A13 2.08412 0.00001 0.00000 -0.00007 -0.00007 2.08404 A14 2.13870 -0.00017 0.00000 -0.00075 -0.00075 2.13795 A15 2.06971 0.00007 0.00000 0.00027 0.00027 2.06998 A16 2.07475 0.00010 0.00000 0.00048 0.00048 2.07523 A17 2.03706 0.00030 0.00000 0.00114 0.00114 2.03820 A18 2.06329 0.00038 0.00000 0.00157 0.00157 2.06486 A19 2.18268 -0.00068 0.00000 -0.00269 -0.00269 2.17999 A20 2.12022 -0.00007 0.00000 -0.00037 -0.00037 2.11985 A21 2.09681 -0.00009 0.00000 -0.00055 -0.00055 2.09626 A22 2.06583 0.00015 0.00000 0.00093 0.00093 2.06676 A23 2.10436 -0.00005 0.00000 -0.00019 -0.00019 2.10418 A24 2.06660 0.00004 0.00000 0.00022 0.00022 2.06682 A25 2.11218 0.00000 0.00000 -0.00003 -0.00003 2.11215 A26 2.28627 -0.00107 0.00000 -0.00486 -0.00486 2.28141 A27 1.97495 0.00077 0.00000 0.00392 0.00392 1.97887 A28 2.02169 0.00029 0.00000 0.00093 0.00093 2.02261 A29 2.24951 -0.00079 0.00000 -0.00358 -0.00358 2.24594 A30 2.02320 0.00011 0.00000 0.00000 0.00000 2.02321 A31 2.01032 0.00068 0.00000 0.00359 0.00359 2.01391 A32 1.92933 -0.00003 0.00000 -0.00006 -0.00006 1.92927 A33 1.95602 -0.00002 0.00000 -0.00015 -0.00015 1.95587 A34 1.95770 -0.00003 0.00000 -0.00028 -0.00028 1.95743 A35 1.88148 0.00006 0.00000 0.00054 0.00054 1.88202 A36 1.86400 0.00004 0.00000 0.00034 0.00034 1.86434 A37 1.87092 -0.00002 0.00000 -0.00034 -0.00035 1.87057 D1 3.14119 0.00000 0.00000 0.00031 0.00031 3.14150 D2 -1.06820 0.00000 0.00000 0.00030 0.00030 -1.06790 D3 1.06746 0.00001 0.00000 0.00032 0.00032 1.06778 D4 -0.00038 0.00000 0.00000 -0.00010 -0.00010 -0.00048 D5 -3.13304 -0.00001 0.00000 -0.00028 -0.00028 -3.13332 D6 -3.14036 0.00000 0.00000 -0.00005 -0.00005 -3.14041 D7 -0.00278 0.00000 0.00000 -0.00001 -0.00001 -0.00278 D8 -0.00799 0.00000 0.00000 0.00014 0.00014 -0.00785 D9 3.12960 0.00000 0.00000 0.00018 0.00018 3.12978 D10 -3.13882 0.00000 0.00000 0.00002 0.00002 -3.13880 D11 0.01189 0.00000 0.00000 -0.00003 -0.00003 0.01185 D12 0.01118 0.00000 0.00000 -0.00016 -0.00016 0.01102 D13 -3.12130 0.00000 0.00000 -0.00020 -0.00020 -3.12151 D14 -0.00965 0.00000 0.00000 0.00022 0.00022 -0.00943 D15 3.13980 0.00000 0.00000 0.00009 0.00010 3.13990 D16 3.13588 0.00000 0.00000 0.00018 0.00018 3.13606 D17 0.00214 0.00000 0.00000 0.00005 0.00005 0.00220 D18 0.02309 -0.00001 0.00000 -0.00051 -0.00051 0.02258 D19 -3.13671 0.00000 0.00000 0.00045 0.00045 -3.13626 D20 -3.12638 0.00000 0.00000 -0.00039 -0.00039 -3.12676 D21 -0.00299 0.00001 0.00000 0.00057 0.00057 -0.00242 D22 -0.01968 0.00001 0.00000 0.00048 0.00048 -0.01919 D23 3.09370 0.00002 0.00000 0.00102 0.00102 3.09472 D24 3.14152 -0.00002 0.00000 -0.00060 -0.00060 3.14092 D25 -0.02829 0.00000 0.00000 -0.00006 -0.00006 -0.02835 D26 2.86955 -0.00016 0.00000 -0.01301 -0.01301 2.85654 D27 -0.24508 -0.00015 0.00000 -0.01244 -0.01244 -0.25752 D28 -0.29192 -0.00014 0.00000 -0.01191 -0.01191 -0.30383 D29 2.87664 -0.00013 0.00000 -0.01135 -0.01135 2.86530 D30 0.00310 -0.00001 0.00000 -0.00017 -0.00017 0.00293 D31 3.13534 0.00000 0.00000 -0.00012 -0.00012 3.13522 D32 -3.11076 -0.00002 0.00000 -0.00068 -0.00068 -3.11144 D33 0.02148 -0.00001 0.00000 -0.00063 -0.00063 0.02085 D34 -0.02130 0.00007 0.00000 0.00301 0.00300 -0.01829 D35 3.14027 0.00005 0.00000 0.00152 0.00152 -3.14140 D36 3.09275 0.00006 0.00000 0.00246 0.00246 3.09521 D37 -0.02887 0.00004 0.00000 0.00098 0.00098 -0.02789 D38 -2.81369 0.00020 0.00000 0.03073 0.03073 -2.78296 D39 -0.71440 0.00024 0.00000 0.03128 0.03128 -0.68312 D40 1.39123 0.00019 0.00000 0.03052 0.03052 1.42175 D41 0.30805 0.00022 0.00000 0.03217 0.03217 0.34022 D42 2.40735 0.00026 0.00000 0.03272 0.03272 2.44007 D43 -1.77021 0.00021 0.00000 0.03197 0.03197 -1.73825 Item Value Threshold Converged? Maximum Force 0.006873 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.074548 0.001800 NO RMS Displacement 0.016856 0.001200 NO Predicted change in Energy=-7.928265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001046 0.008237 0.007057 2 8 0 0.003186 0.001873 1.425237 3 6 0 1.207392 -0.000763 2.068437 4 6 0 2.454442 0.001799 1.433006 5 6 0 3.616272 -0.002791 2.203694 6 6 0 3.590239 0.001205 3.608757 7 6 0 2.318216 -0.018250 4.221601 8 6 0 1.152299 -0.017511 3.469823 9 1 0 0.177940 -0.038476 3.948463 10 1 0 2.235648 -0.060143 5.300759 11 6 0 4.870010 0.002689 4.328957 12 6 0 5.154990 0.292955 5.611342 13 6 0 4.220223 0.733309 6.706823 14 1 0 4.775579 1.230021 7.509105 15 1 0 3.459218 1.433074 6.342231 16 1 0 3.689493 -0.114095 7.164605 17 1 0 6.203468 0.215292 5.895350 18 1 0 5.721590 -0.254346 3.698494 19 1 0 4.578119 -0.002344 1.695696 20 1 0 2.532921 0.003612 0.351695 21 1 0 -1.049047 0.009260 -0.291142 22 1 0 0.492339 0.904737 -0.394211 23 1 0 0.492854 -0.884444 -0.401976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418197 0.000000 3 C 2.388439 1.365220 0.000000 4 C 2.837697 2.451268 1.399611 0.000000 5 C 4.230271 3.695999 2.412675 1.394213 0.000000 6 C 5.084742 4.199370 2.837349 2.454369 1.405309 7 C 4.809612 3.630347 2.422881 2.791993 2.399403 8 C 3.649218 2.345456 1.402568 2.417555 2.770282 9 H 3.945650 2.529591 2.143756 3.392876 3.855855 10 H 5.746426 4.472964 3.392454 3.874432 3.391345 11 C 6.510427 5.667236 4.304036 3.771140 2.467515 12 C 7.619200 6.644493 5.312436 4.983595 3.750624 13 C 7.950726 6.798054 5.579483 5.609477 4.602691 14 H 8.976060 7.829274 6.621757 6.619304 5.568770 15 H 7.356871 6.178132 5.039040 5.211393 4.383361 16 H 8.052956 6.822217 5.669620 5.864299 4.962699 17 H 8.554818 7.646630 6.297040 5.832092 4.513255 18 H 6.813243 6.159017 4.806181 3.984006 2.594238 19 H 4.878648 4.582922 3.391273 2.139866 1.087755 20 H 2.555227 2.748100 2.168928 1.084157 2.145598 21 H 1.091613 2.013258 3.264848 3.904763 5.290515 22 H 1.098224 2.089217 2.719534 2.829110 4.163133 23 H 1.098208 2.089029 2.719264 2.828500 4.162040 6 7 8 9 10 6 C 0.000000 7 C 1.412090 0.000000 8 C 2.441968 1.387276 0.000000 9 H 3.429396 2.157729 1.085777 0.000000 10 H 2.168306 1.083123 2.127861 2.462385 0.000000 11 C 1.468504 2.554137 3.815743 4.707652 2.808596 12 C 2.558107 3.174195 4.550168 5.257951 2.956975 13 C 3.245130 3.218509 4.522616 4.954216 2.558343 14 H 4.257668 4.290046 5.567791 5.951936 3.604520 15 H 3.088575 2.811636 3.959394 4.319997 2.193509 16 H 3.559101 3.248208 4.483090 4.762383 2.364423 17 H 3.478981 4.236881 5.608181 6.337330 4.021566 18 H 2.148492 3.451426 4.581136 5.553480 3.841453 19 H 2.153072 3.389338 3.857979 4.943464 4.299650 20 H 3.424380 3.875919 3.410174 4.299354 4.958394 21 H 6.060714 5.630636 4.357923 4.413844 6.485630 22 H 5.141703 5.048906 4.027014 4.455032 6.033474 23 H 5.144332 5.045762 4.022098 4.443102 6.019801 11 12 13 14 15 11 C 0.000000 12 C 1.345355 0.000000 13 C 2.571045 1.505915 0.000000 14 H 3.410074 2.150244 1.094898 0.000000 15 H 2.844224 2.170187 1.096233 1.770772 0.000000 16 H 3.073786 2.173936 1.099697 1.762076 1.767217 17 H 2.068067 1.089035 2.204560 2.381752 3.035391 18 H 1.090293 2.068710 3.504227 4.197504 3.867177 19 H 2.649394 3.968912 5.077466 5.945876 4.990255 20 H 4.613090 5.884119 6.615670 7.600139 6.227994 21 H 7.508701 8.567956 8.789821 9.811238 8.145755 22 H 6.502769 7.627664 8.021919 8.995241 7.379781 23 H 6.506015 7.699466 8.188127 9.241099 7.723635 16 17 18 19 20 16 H 0.000000 17 H 2.835414 0.000000 18 H 4.020325 2.297595 0.000000 19 H 5.541760 4.508461 2.319964 0.000000 20 H 6.911386 6.652055 4.629818 2.447286 0.000000 21 H 8.834995 9.534889 7.863092 5.967634 3.639198 22 H 8.270158 8.523550 6.740829 4.678045 2.352100 23 H 8.250157 8.571864 6.674621 4.676293 2.349157 21 22 23 21 H 0.000000 22 H 1.785602 0.000000 23 H 1.785623 1.789198 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.071164 0.106311 0.158151 2 8 0 -2.995372 -0.805127 0.005720 3 6 0 -1.725793 -0.304374 -0.029508 4 6 0 -1.397095 1.052194 0.073410 5 6 0 -0.058543 1.438793 0.021915 6 6 0 0.989629 0.513489 -0.119652 7 6 0 0.626571 -0.846012 -0.237737 8 6 0 -0.700536 -1.247559 -0.192133 9 1 0 -0.972024 -2.294322 -0.289562 10 1 0 1.388261 -1.600268 -0.392922 11 6 0 2.366901 1.021683 -0.156606 12 6 0 3.541400 0.386466 0.007804 13 6 0 3.790921 -1.068266 0.306589 14 1 0 4.789656 -1.206974 0.733308 15 1 0 3.062427 -1.473240 1.018643 16 1 0 3.741998 -1.691699 -0.597995 17 1 0 4.433073 1.006918 -0.069359 18 1 0 2.426810 2.097480 -0.323374 19 1 0 0.181330 2.496772 0.101619 20 1 0 -2.165488 1.808263 0.188852 21 1 0 -4.979261 -0.499472 0.160530 22 1 0 -4.002071 0.659045 1.104622 23 1 0 -4.115477 0.822156 -0.673512 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4632733 0.5265966 0.4630830 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 561.8965253637 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 189 RedAO= T EigKep= 4.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-13362/233378/Gau-6801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 0.000240 0.000379 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -463.485978023 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000889 0.000006026 0.000012182 2 8 -0.000019721 -0.000016973 -0.000028170 3 6 0.000008464 0.000029426 0.000047131 4 6 -0.000038865 0.000002004 0.000005933 5 6 -0.000068403 0.000059326 0.000067099 6 6 -0.000176692 0.000195472 -0.000355635 7 6 -0.000096758 -0.000228799 0.000036281 8 6 -0.000070944 0.000029721 -0.000097293 9 1 -0.000013532 -0.000005279 -0.000025331 10 1 -0.000101895 -0.000230496 -0.000314202 11 6 0.000216182 0.000034449 -0.000338701 12 6 0.000006927 0.000152971 0.000462118 13 6 0.000073827 0.000496575 -0.000044224 14 1 0.000019158 0.000163488 0.000036606 15 1 0.000159089 -0.000161355 0.000109348 16 1 0.000204147 -0.000077018 0.000169687 17 1 -0.000038994 -0.000287383 0.000389971 18 1 -0.000055937 -0.000139131 -0.000150144 19 1 0.000005308 -0.000016628 0.000029018 20 1 -0.000017330 -0.000002090 -0.000002064 21 1 0.000000505 0.000002546 -0.000002891 22 1 0.000006005 -0.000002206 -0.000003714 23 1 0.000000348 -0.000004646 -0.000003006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496575 RMS 0.000150411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001218033 RMS 0.000280668 Search for a local minimum. Step number 2 out of a maximum of 113 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 DE= -8.15D-05 DEPred=-7.93D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 5.0454D-01 2.4829D-01 Trust test= 1.03D+00 RLast= 8.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00417 0.01095 0.01451 0.01508 0.01726 Eigenvalues --- 0.01959 0.01999 0.02076 0.02085 0.02093 Eigenvalues --- 0.02115 0.02131 0.02140 0.02152 0.02177 Eigenvalues --- 0.02808 0.06987 0.07165 0.10028 0.10643 Eigenvalues --- 0.15992 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16194 0.21998 0.22000 0.22931 Eigenvalues --- 0.23687 0.24285 0.24999 0.25000 0.26615 Eigenvalues --- 0.31725 0.33722 0.33879 0.33881 0.34129 Eigenvalues --- 0.34248 0.34627 0.34757 0.34907 0.35074 Eigenvalues --- 0.35305 0.35496 0.35687 0.36718 0.41168 Eigenvalues --- 0.41623 0.42735 0.44696 0.45004 0.45953 Eigenvalues --- 0.47336 0.51904 0.73153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.89184161D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02418 -0.02418 Iteration 1 RMS(Cart)= 0.03710110 RMS(Int)= 0.00046781 Iteration 2 RMS(Cart)= 0.00065424 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68000 -0.00001 0.00000 -0.00001 -0.00001 2.68000 R2 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 R3 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 R4 2.07531 0.00000 0.00000 0.00001 0.00001 2.07532 R5 2.57989 0.00003 0.00000 0.00005 0.00005 2.57994 R6 2.64488 -0.00009 0.00001 0.00003 0.00003 2.64492 R7 2.65047 -0.00014 0.00001 -0.00001 0.00000 2.65047 R8 2.63468 0.00006 0.00000 -0.00001 -0.00002 2.63467 R9 2.04876 0.00000 0.00000 -0.00001 -0.00001 2.04875 R10 2.65565 0.00000 0.00000 -0.00001 -0.00001 2.65564 R11 2.05556 -0.00001 0.00000 -0.00001 -0.00001 2.05555 R12 2.66846 0.00021 -0.00002 0.00001 -0.00001 2.66846 R13 2.77507 0.00083 -0.00007 0.00019 0.00012 2.77519 R14 2.62157 0.00012 -0.00001 -0.00004 -0.00005 2.62152 R15 2.04681 -0.00030 0.00002 -0.00014 -0.00011 2.04669 R16 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R17 2.54235 0.00122 -0.00030 -0.00671 -0.00701 2.53534 R18 2.06036 0.00008 -0.00001 -0.00010 -0.00012 2.06024 R19 2.84577 0.00003 -0.00003 -0.00069 -0.00072 2.84505 R20 2.05798 0.00009 -0.00001 -0.00002 -0.00003 2.05795 R21 2.06906 0.00011 0.00000 0.00027 0.00027 2.06933 R22 2.07158 -0.00025 0.00001 -0.00053 -0.00053 2.07105 R23 2.07813 0.00003 0.00000 0.00020 0.00020 2.07833 A1 1.84900 0.00000 0.00000 -0.00002 -0.00002 1.84898 A2 1.94804 0.00000 0.00000 0.00001 0.00001 1.94805 A3 1.94779 0.00000 0.00000 0.00003 0.00003 1.94782 A4 1.90685 0.00000 0.00000 -0.00001 -0.00001 1.90683 A5 1.90690 0.00000 0.00000 -0.00001 -0.00001 1.90689 A6 1.90405 0.00000 0.00000 0.00000 0.00000 1.90406 A7 2.06288 0.00002 0.00000 0.00010 0.00010 2.06298 A8 2.17975 0.00004 0.00000 0.00013 0.00013 2.17988 A9 2.02207 0.00002 0.00000 0.00004 0.00004 2.02211 A10 2.08133 -0.00006 0.00001 -0.00018 -0.00018 2.08115 A11 2.08463 0.00004 0.00000 0.00001 0.00001 2.08464 A12 2.11451 -0.00004 0.00000 -0.00006 -0.00005 2.11445 A13 2.08404 0.00000 0.00000 0.00005 0.00005 2.08409 A14 2.13795 0.00018 -0.00002 0.00024 0.00022 2.13817 A15 2.06998 -0.00006 0.00001 -0.00003 -0.00002 2.06996 A16 2.07523 -0.00012 0.00001 -0.00022 -0.00021 2.07502 A17 2.03820 -0.00030 0.00003 -0.00043 -0.00041 2.03779 A18 2.06486 -0.00040 0.00004 -0.00056 -0.00053 2.06433 A19 2.17999 0.00070 -0.00007 0.00091 0.00084 2.18083 A20 2.11985 0.00011 -0.00001 0.00025 0.00023 2.12008 A21 2.09626 0.00007 -0.00001 0.00012 0.00010 2.09636 A22 2.06676 -0.00018 0.00002 -0.00046 -0.00044 2.06632 A23 2.10418 0.00004 0.00000 0.00002 0.00002 2.10420 A24 2.06682 -0.00005 0.00001 -0.00011 -0.00010 2.06672 A25 2.11215 0.00001 0.00000 0.00007 0.00007 2.11222 A26 2.28141 0.00118 -0.00012 0.00200 0.00188 2.28329 A27 1.97887 -0.00076 0.00009 -0.00102 -0.00092 1.97795 A28 2.02261 -0.00042 0.00002 -0.00104 -0.00102 2.02159 A29 2.24594 0.00095 -0.00009 0.00185 0.00176 2.24769 A30 2.02321 -0.00018 0.00000 -0.00033 -0.00034 2.02287 A31 2.01391 -0.00077 0.00009 -0.00157 -0.00148 2.01243 A32 1.92927 -0.00001 0.00000 -0.00048 -0.00049 1.92879 A33 1.95587 0.00008 0.00000 0.00068 0.00068 1.95655 A34 1.95743 -0.00006 -0.00001 -0.00049 -0.00050 1.95692 A35 1.88202 -0.00007 0.00001 -0.00024 -0.00023 1.88180 A36 1.86434 -0.00004 0.00001 -0.00053 -0.00052 1.86382 A37 1.87057 0.00010 -0.00001 0.00105 0.00105 1.87162 D1 3.14150 0.00000 0.00001 0.00048 0.00049 -3.14120 D2 -1.06790 0.00000 0.00001 0.00046 0.00047 -1.06743 D3 1.06778 0.00000 0.00001 0.00049 0.00050 1.06828 D4 -0.00048 -0.00002 0.00000 -0.00130 -0.00131 -0.00178 D5 -3.13332 0.00001 -0.00001 0.00050 0.00050 -3.13282 D6 -3.14041 0.00001 0.00000 0.00064 0.00064 -3.13977 D7 -0.00278 0.00001 0.00000 0.00024 0.00024 -0.00254 D8 -0.00785 -0.00002 0.00000 -0.00122 -0.00122 -0.00907 D9 3.12978 -0.00003 0.00000 -0.00162 -0.00161 3.12817 D10 -3.13880 0.00000 0.00000 -0.00007 -0.00007 -3.13887 D11 0.01185 0.00003 0.00000 0.00155 0.00155 0.01340 D12 0.01102 0.00003 0.00000 0.00163 0.00162 0.01264 D13 -3.12151 0.00006 0.00000 0.00324 0.00324 -3.11827 D14 -0.00943 -0.00004 0.00001 -0.00200 -0.00200 -0.01142 D15 3.13990 0.00000 0.00000 -0.00027 -0.00027 3.13963 D16 3.13606 -0.00003 0.00000 -0.00161 -0.00161 3.13445 D17 0.00220 0.00000 0.00000 0.00011 0.00012 0.00231 D18 0.02258 0.00009 -0.00001 0.00462 0.00460 0.02718 D19 -3.13626 0.00000 0.00001 -0.00028 -0.00027 -3.13653 D20 -3.12676 0.00005 -0.00001 0.00288 0.00287 -3.12389 D21 -0.00242 -0.00003 0.00001 -0.00202 -0.00200 -0.00442 D22 -0.01919 -0.00008 0.00001 -0.00417 -0.00416 -0.02335 D23 3.09472 -0.00017 0.00002 -0.00826 -0.00824 3.08648 D24 3.14092 0.00003 -0.00001 0.00111 0.00109 -3.14117 D25 -0.02835 -0.00007 0.00000 -0.00299 -0.00299 -0.03134 D26 2.85654 -0.00037 -0.00031 -0.04267 -0.04298 2.81356 D27 -0.25752 -0.00033 -0.00030 -0.03998 -0.04028 -0.29780 D28 -0.30383 -0.00047 -0.00029 -0.04801 -0.04830 -0.35213 D29 2.86530 -0.00043 -0.00027 -0.04533 -0.04560 2.81969 D30 0.00293 0.00002 0.00000 0.00117 0.00116 0.00409 D31 3.13522 -0.00001 0.00000 -0.00050 -0.00050 3.13472 D32 -3.11144 0.00011 -0.00002 0.00518 0.00517 -3.10627 D33 0.02085 0.00008 -0.00002 0.00352 0.00351 0.02436 D34 -0.01829 -0.00027 0.00007 -0.00864 -0.00857 -0.02686 D35 -3.14140 -0.00019 0.00004 -0.00463 -0.00459 3.13720 D36 3.09521 -0.00031 0.00006 -0.01138 -0.01132 3.08389 D37 -0.02789 -0.00023 0.00002 -0.00737 -0.00734 -0.03523 D38 -2.78296 0.00014 0.00074 0.04363 0.04437 -2.73859 D39 -0.68312 0.00011 0.00076 0.04345 0.04420 -0.63892 D40 1.42175 0.00024 0.00074 0.04495 0.04569 1.46744 D41 0.34022 0.00007 0.00078 0.03965 0.04042 0.38065 D42 2.44007 0.00004 0.00079 0.03947 0.04026 2.48032 D43 -1.73825 0.00017 0.00077 0.04097 0.04174 -1.69651 Item Value Threshold Converged? Maximum Force 0.001218 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.154954 0.001800 NO RMS Displacement 0.037106 0.001200 NO Predicted change in Energy=-5.863063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004411 0.028836 0.004864 2 8 0 0.003102 -0.004833 1.422657 3 6 0 1.205664 -0.011117 2.068955 4 6 0 2.454394 0.011240 1.437183 5 6 0 3.614149 -0.000363 2.210903 6 6 0 3.584627 -0.020418 3.615754 7 6 0 2.311113 -0.062782 4.224325 8 6 0 1.147162 -0.055885 3.469588 9 1 0 0.171772 -0.095054 3.944971 10 1 0 2.225805 -0.131468 5.301835 11 6 0 4.863028 -0.024803 4.338496 12 6 0 5.152016 0.285608 5.611343 13 6 0 4.228747 0.772887 6.696132 14 1 0 4.791474 1.312019 7.465410 15 1 0 3.457987 1.448906 6.308776 16 1 0 3.711435 -0.055039 7.202583 17 1 0 6.198433 0.191918 5.898043 18 1 0 5.711189 -0.305830 3.713793 19 1 0 4.577316 0.015429 1.705677 20 1 0 2.535716 0.033387 0.356312 21 1 0 -1.044935 0.028487 -0.295963 22 1 0 0.490539 0.936217 -0.377803 23 1 0 0.503292 -0.852441 -0.420029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418192 0.000000 3 C 2.388530 1.365246 0.000000 4 C 2.838003 2.451388 1.399629 0.000000 5 C 4.230563 3.696080 2.412687 1.394205 0.000000 6 C 5.085164 4.199671 2.837628 2.454506 1.405304 7 C 4.809689 3.630374 2.422871 2.791804 2.399097 8 C 3.649296 2.345508 1.402569 2.417444 2.770089 9 H 3.945605 2.529558 2.143693 3.392737 3.855634 10 H 5.746145 4.472636 3.392151 3.874036 3.390950 11 C 6.510714 5.667574 4.304337 3.770999 2.467174 12 C 7.615535 6.643852 5.311332 4.977555 3.742968 13 C 7.948062 6.802240 5.582514 5.602230 4.592703 14 H 8.956689 7.821604 6.612901 6.594960 5.542408 15 H 7.326874 6.158227 5.018039 5.177500 4.349406 16 H 8.096679 6.867445 5.712701 5.901219 4.992927 17 H 8.551143 7.645255 6.295306 5.826641 4.506717 18 H 6.814357 6.158097 4.805424 3.986251 2.597993 19 H 4.878976 4.583006 3.391270 2.139837 1.087748 20 H 2.555590 2.748215 2.168908 1.084152 2.145616 21 H 1.091616 2.013243 3.264905 3.905048 5.290772 22 H 1.098224 2.089217 2.719461 2.829573 4.163594 23 H 1.098211 2.089048 2.719594 2.828777 4.162363 6 7 8 9 10 6 C 0.000000 7 C 1.412088 0.000000 8 C 2.442101 1.387248 0.000000 9 H 3.429509 2.157744 1.085776 0.000000 10 H 2.168317 1.083062 2.127513 2.462003 0.000000 11 C 1.468566 2.554750 3.816233 4.708257 2.809687 12 C 2.555922 3.180554 4.554403 5.265409 2.971945 13 C 3.245451 3.238131 4.538019 4.978077 2.602633 14 H 4.248732 4.306612 5.578420 5.976202 3.653405 15 H 3.070394 2.818769 3.957942 4.332505 2.242718 16 H 3.589237 3.291046 4.528879 4.810701 2.413665 17 H 3.476480 4.239984 5.610182 6.341725 4.030113 18 H 2.147868 3.446771 4.577385 5.548244 3.834081 19 H 2.152931 3.389009 3.857775 4.943224 4.299248 20 H 3.424481 3.875722 3.410065 4.299210 4.957965 21 H 6.061086 5.630665 4.357956 4.413748 6.485266 22 H 5.141695 5.048967 4.027138 4.455504 6.034019 23 H 5.145330 5.045968 4.022212 4.442608 6.018852 11 12 13 14 15 11 C 0.000000 12 C 1.341644 0.000000 13 C 2.568476 1.505534 0.000000 14 H 3.401442 2.149669 1.095041 0.000000 15 H 2.833366 2.170117 1.095955 1.770516 0.000000 16 H 3.087082 2.173329 1.099803 1.761935 1.767761 17 H 2.064573 1.089019 2.203210 2.385540 3.042821 18 H 1.090232 2.064745 3.500802 4.187833 3.858751 19 H 2.648582 3.956956 5.059633 5.907753 4.949372 20 H 4.612761 5.875712 6.603524 7.567208 6.187577 21 H 7.509000 8.565313 8.789497 9.795410 8.118897 22 H 6.502745 7.617252 8.002589 8.952948 7.333413 23 H 6.506600 7.699561 8.195148 9.233285 7.700860 16 17 18 19 20 16 H 0.000000 17 H 2.819215 0.000000 18 H 4.029090 2.292620 0.000000 19 H 5.565132 4.498344 2.328391 0.000000 20 H 6.947054 6.644653 4.633722 2.447293 0.000000 21 H 8.880215 9.531988 7.863531 5.967951 3.639580 22 H 8.295722 8.515884 6.748261 4.678727 2.353035 23 H 8.308564 8.569909 6.671541 4.676483 2.349073 21 22 23 21 H 0.000000 22 H 1.785596 0.000000 23 H 1.785619 1.789202 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.068931 0.112174 0.183173 2 8 0 -2.997755 -0.800299 0.006407 3 6 0 -1.726845 -0.303250 -0.033923 4 6 0 -1.392407 1.050661 0.084560 5 6 0 -0.053113 1.433475 0.024953 6 6 0 0.990736 0.506760 -0.137697 7 6 0 0.621413 -0.849304 -0.274377 8 6 0 -0.706511 -1.247147 -0.221478 9 1 0 -0.982753 -2.291171 -0.333785 10 1 0 1.378107 -1.603131 -0.453768 11 6 0 2.368967 1.011945 -0.181894 12 6 0 3.539680 0.384059 0.005724 13 6 0 3.790553 -1.058320 0.356775 14 1 0 4.771445 -1.173068 0.829850 15 1 0 3.036662 -1.451575 1.048234 16 1 0 3.788284 -1.707168 -0.531233 17 1 0 4.431436 1.001888 -0.089258 18 1 0 2.430183 2.082965 -0.376253 19 1 0 0.191175 2.489458 0.116708 20 1 0 -2.157030 1.807600 0.217903 21 1 0 -4.978935 -0.490743 0.185980 22 1 0 -3.988394 0.650728 1.136886 23 1 0 -4.119397 0.840289 -0.637417 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4564487 0.5259751 0.4636364 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 561.8655945257 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 189 RedAO= T EigKep= 4.24D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-13362/233378/Gau-6801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000959 0.000041 0.000402 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -463.486056434 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012319 0.000011521 0.000024855 2 8 -0.000013454 0.000004229 -0.000020266 3 6 0.000048990 -0.000013482 0.000100866 4 6 -0.000124863 0.000008499 -0.000014874 5 6 -0.000031204 0.000193776 0.000129869 6 6 -0.000824418 0.000178214 -0.000796387 7 6 0.000391117 -0.000090000 -0.000013954 8 6 -0.000202163 0.000002826 -0.000194295 9 1 -0.000008318 -0.000007816 -0.000012338 10 1 0.000166344 0.000035231 0.000285237 11 6 -0.000097562 -0.000973502 -0.003823405 12 6 0.000770054 0.001189323 0.004078793 13 6 -0.000381084 0.000207212 -0.000116680 14 1 0.000061215 0.000120040 0.000052308 15 1 -0.000045827 -0.000330700 -0.000120459 16 1 0.000202418 0.000003969 0.000231952 17 1 0.000080508 -0.000148085 0.000487187 18 1 -0.000021048 -0.000353453 -0.000274153 19 1 0.000014924 -0.000016196 0.000015900 20 1 -0.000002937 -0.000013841 -0.000000778 21 1 0.000001715 0.000001444 -0.000003890 22 1 0.000008096 -0.000001570 -0.000003577 23 1 -0.000004824 -0.000007637 -0.000011911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078793 RMS 0.000731410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004761181 RMS 0.000524117 Search for a local minimum. Step number 3 out of a maximum of 113 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= -7.84D-05 DEPred=-5.86D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D-01 4.1817D-01 Trust test= 1.34D+00 RLast= 1.39D-01 DXMaxT set to 4.18D-01 ITU= 1 1 0 Eigenvalues --- 0.00108 0.01126 0.01451 0.01512 0.01738 Eigenvalues --- 0.01960 0.02011 0.02078 0.02086 0.02097 Eigenvalues --- 0.02116 0.02131 0.02141 0.02152 0.02178 Eigenvalues --- 0.03000 0.06992 0.07171 0.10028 0.10643 Eigenvalues --- 0.15990 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16078 0.16273 0.21999 0.22005 0.22942 Eigenvalues --- 0.23842 0.24357 0.24998 0.25000 0.31718 Eigenvalues --- 0.33687 0.33760 0.33879 0.33881 0.34242 Eigenvalues --- 0.34386 0.34627 0.34781 0.34926 0.35075 Eigenvalues --- 0.35305 0.35496 0.35859 0.39365 0.41621 Eigenvalues --- 0.42735 0.43588 0.44907 0.45019 0.45961 Eigenvalues --- 0.47336 0.51907 1.25671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.32843287D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43136 0.09006 -0.52142 Iteration 1 RMS(Cart)= 0.07582536 RMS(Int)= 0.00289959 Iteration 2 RMS(Cart)= 0.00356387 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68000 -0.00001 0.00001 -0.00004 -0.00003 2.67996 R2 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R3 2.07534 0.00000 0.00000 0.00000 0.00000 2.07534 R4 2.07532 0.00001 0.00000 0.00003 0.00003 2.07534 R5 2.57994 0.00001 0.00001 0.00007 0.00008 2.58003 R6 2.64492 0.00002 0.00020 0.00018 0.00038 2.64530 R7 2.65047 -0.00008 0.00023 -0.00008 0.00014 2.65061 R8 2.63467 0.00012 -0.00010 0.00024 0.00013 2.63480 R9 2.04875 0.00000 -0.00001 -0.00001 -0.00002 2.04873 R10 2.65564 -0.00014 -0.00002 -0.00038 -0.00040 2.65524 R11 2.05555 0.00001 0.00000 0.00001 0.00001 2.05555 R12 2.66846 -0.00030 -0.00037 -0.00093 -0.00130 2.66716 R13 2.77519 0.00076 -0.00154 0.00174 0.00020 2.77538 R14 2.62152 0.00019 -0.00025 0.00028 0.00003 2.62155 R15 2.04669 0.00027 0.00047 0.00093 0.00140 2.04809 R16 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R17 2.53534 0.00476 -0.00959 -0.00068 -0.01027 2.52507 R18 2.06024 0.00023 -0.00029 0.00051 0.00021 2.06046 R19 2.84505 0.00013 -0.00088 -0.00057 -0.00145 2.84360 R20 2.05795 0.00022 -0.00021 0.00057 0.00036 2.05830 R21 2.06933 0.00013 0.00008 0.00067 0.00074 2.07007 R22 2.07105 -0.00013 -0.00006 -0.00090 -0.00096 2.07009 R23 2.07833 0.00001 0.00016 0.00027 0.00043 2.07876 A1 1.84898 0.00000 -0.00001 -0.00005 -0.00006 1.84892 A2 1.94805 0.00000 0.00001 0.00000 0.00001 1.94806 A3 1.94782 0.00002 0.00002 0.00014 0.00016 1.94798 A4 1.90683 0.00000 -0.00001 -0.00002 -0.00003 1.90681 A5 1.90689 -0.00001 -0.00001 -0.00009 -0.00010 1.90679 A6 1.90406 0.00000 0.00001 0.00001 0.00001 1.90407 A7 2.06298 0.00000 0.00006 0.00010 0.00017 2.06315 A8 2.17988 -0.00001 0.00000 0.00002 0.00002 2.17990 A9 2.02211 -0.00001 -0.00006 -0.00008 -0.00014 2.02197 A10 2.08115 0.00002 0.00005 0.00005 0.00010 2.08125 A11 2.08464 0.00001 -0.00003 0.00012 0.00008 2.08472 A12 2.11445 -0.00001 0.00005 -0.00013 -0.00007 2.11438 A13 2.08409 0.00000 -0.00002 0.00000 -0.00001 2.08408 A14 2.13817 -0.00012 -0.00029 -0.00052 -0.00082 2.13735 A15 2.06996 0.00008 0.00013 0.00046 0.00059 2.07055 A16 2.07502 0.00004 0.00016 0.00005 0.00021 2.07523 A17 2.03779 0.00016 0.00042 0.00049 0.00091 2.03870 A18 2.06433 0.00074 0.00059 0.00306 0.00364 2.06797 A19 2.18083 -0.00089 -0.00104 -0.00361 -0.00465 2.17618 A20 2.12008 0.00001 -0.00009 0.00018 0.00009 2.12017 A21 2.09636 -0.00020 -0.00024 -0.00136 -0.00161 2.09475 A22 2.06632 0.00019 0.00030 0.00108 0.00137 2.06770 A23 2.10420 -0.00009 -0.00009 -0.00041 -0.00050 2.10370 A24 2.06672 0.00003 0.00007 0.00005 0.00012 2.06684 A25 2.11222 0.00006 0.00001 0.00034 0.00035 2.11257 A26 2.28329 -0.00111 -0.00172 -0.00465 -0.00638 2.27691 A27 1.97795 0.00028 0.00165 0.00079 0.00244 1.98039 A28 2.02159 0.00083 0.00004 0.00380 0.00384 2.02544 A29 2.24769 -0.00051 -0.00111 -0.00151 -0.00261 2.24508 A30 2.02287 0.00065 -0.00014 0.00358 0.00344 2.02631 A31 2.01243 -0.00014 0.00123 -0.00213 -0.00090 2.01153 A32 1.92879 0.00001 -0.00024 -0.00039 -0.00063 1.92816 A33 1.95655 -0.00016 0.00021 -0.00018 0.00004 1.95659 A34 1.95692 0.00005 -0.00036 -0.00047 -0.00083 1.95610 A35 1.88180 0.00015 0.00018 0.00139 0.00157 1.88337 A36 1.86382 -0.00010 -0.00005 -0.00154 -0.00159 1.86222 A37 1.87162 0.00004 0.00027 0.00124 0.00151 1.87313 D1 -3.14120 0.00001 0.00037 0.00111 0.00148 -3.13972 D2 -1.06743 0.00000 0.00036 0.00105 0.00141 -1.06602 D3 1.06828 0.00001 0.00038 0.00117 0.00155 1.06983 D4 -0.00178 0.00000 -0.00061 -0.00140 -0.00201 -0.00380 D5 -3.13282 -0.00001 0.00007 -0.00033 -0.00026 -3.13308 D6 -3.13977 -0.00001 0.00025 0.00019 0.00045 -3.13933 D7 -0.00254 -0.00001 0.00010 -0.00036 -0.00026 -0.00280 D8 -0.00907 0.00001 -0.00045 -0.00091 -0.00136 -0.01043 D9 3.12817 0.00000 -0.00060 -0.00146 -0.00206 3.12610 D10 -3.13887 0.00001 -0.00002 0.00058 0.00056 -3.13831 D11 0.01340 0.00000 0.00065 0.00186 0.00251 0.01591 D12 0.01264 0.00000 0.00062 0.00159 0.00221 0.01485 D13 -3.11827 -0.00001 0.00129 0.00286 0.00415 -3.11412 D14 -0.01142 0.00000 -0.00075 -0.00167 -0.00242 -0.01384 D15 3.13963 -0.00001 -0.00007 -0.00050 -0.00058 3.13905 D16 3.13445 0.00001 -0.00060 -0.00113 -0.00173 3.13272 D17 0.00231 0.00000 0.00008 0.00004 0.00011 0.00243 D18 0.02718 -0.00002 0.00172 0.00343 0.00515 0.03233 D19 -3.13653 0.00000 0.00012 0.00042 0.00052 -3.13601 D20 -3.12389 -0.00001 0.00104 0.00226 0.00330 -3.12059 D21 -0.00442 0.00001 -0.00056 -0.00075 -0.00133 -0.00575 D22 -0.02335 0.00002 -0.00154 -0.00272 -0.00426 -0.02761 D23 3.08648 0.00004 -0.00302 -0.00635 -0.00937 3.07712 D24 -3.14117 -0.00002 0.00016 0.00042 0.00057 -3.14061 D25 -0.03134 0.00000 -0.00132 -0.00321 -0.00454 -0.03588 D26 2.81356 -0.00015 -0.02532 -0.06147 -0.08679 2.72677 D27 -0.29780 -0.00016 -0.02386 -0.05892 -0.08278 -0.38058 D28 -0.35213 -0.00011 -0.02705 -0.06468 -0.09173 -0.44386 D29 2.81969 -0.00012 -0.02559 -0.06213 -0.08772 2.73197 D30 0.00409 -0.00002 0.00041 0.00028 0.00068 0.00477 D31 3.13472 -0.00001 -0.00028 -0.00103 -0.00131 3.13341 D32 -3.10627 -0.00003 0.00187 0.00389 0.00577 -3.10051 D33 0.02436 -0.00002 0.00118 0.00258 0.00377 0.02813 D34 -0.02686 0.00011 -0.00213 -0.00388 -0.00602 -0.03287 D35 3.13720 0.00010 -0.00119 -0.00092 -0.00211 3.13509 D36 3.08389 0.00011 -0.00360 -0.00653 -0.01013 3.07376 D37 -0.03523 0.00010 -0.00266 -0.00357 -0.00623 -0.04146 D38 -2.73859 0.00015 0.03516 0.08705 0.12221 -2.61638 D39 -0.63892 0.00025 0.03538 0.08842 0.12379 -0.51512 D40 1.46744 0.00023 0.03562 0.08956 0.12518 1.59262 D41 0.38065 0.00017 0.03421 0.08416 0.11838 0.49903 D42 2.48032 0.00026 0.03442 0.08554 0.11996 2.60029 D43 -1.69651 0.00025 0.03467 0.08668 0.12135 -1.57516 Item Value Threshold Converged? Maximum Force 0.004761 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.346640 0.001800 NO RMS Displacement 0.076038 0.001200 NO Predicted change in Energy=-1.089432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009489 0.073807 0.012405 2 8 0 0.006933 -0.011555 1.428007 3 6 0 1.208686 -0.028258 2.075719 4 6 0 2.458152 0.028480 1.447115 5 6 0 3.617062 0.001076 2.221829 6 6 0 3.584829 -0.065693 3.624964 7 6 0 2.311885 -0.145351 4.229383 8 6 0 1.148647 -0.124395 3.473777 9 1 0 0.173202 -0.193695 3.945596 10 1 0 2.228009 -0.259454 5.303893 11 6 0 4.859166 -0.082832 4.354868 12 6 0 5.143515 0.271898 5.611359 13 6 0 4.224191 0.841357 6.657725 14 1 0 4.778341 1.495453 7.339673 15 1 0 3.410089 1.426765 6.216665 16 1 0 3.765100 0.056072 7.276299 17 1 0 6.182189 0.156724 5.918385 18 1 0 5.702432 -0.414642 3.748519 19 1 0 4.580963 0.043438 1.719530 20 1 0 2.540615 0.088692 0.367794 21 1 0 -1.039496 0.074491 -0.289695 22 1 0 0.487321 0.999131 -0.336228 23 1 0 0.517115 -0.786608 -0.443776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418176 0.000000 3 C 2.388672 1.365291 0.000000 4 C 2.838380 2.451621 1.399832 0.000000 5 C 4.231008 3.696396 2.412983 1.394276 0.000000 6 C 5.084594 4.198915 2.836833 2.453833 1.405092 7 C 4.809570 3.630209 2.422608 2.791528 2.399000 8 C 3.649392 2.345510 1.402645 2.417753 2.770593 9 H 3.945675 2.529639 2.143836 3.393046 3.856096 10 H 5.747412 4.474050 3.393167 3.874353 3.390643 11 C 6.511597 5.667077 4.303895 3.772571 2.469761 12 C 7.599063 6.630630 5.298465 4.960983 3.727240 13 C 7.906525 6.772199 5.553763 5.561486 4.555420 14 H 8.857307 7.745012 6.540134 6.500579 5.456561 15 H 7.203292 6.048262 4.910265 5.060631 4.246662 16 H 8.177352 6.952043 5.795550 5.973965 5.056936 17 H 8.543401 7.637119 6.287769 5.820408 4.502069 18 H 6.826912 6.163275 4.810542 4.002270 2.617703 19 H 4.879916 4.583641 3.391794 2.140271 1.087752 20 H 2.555997 2.748390 2.169037 1.084140 2.145661 21 H 1.091620 2.013186 3.264975 3.905402 5.291189 22 H 1.098223 2.089207 2.719078 2.829603 4.163538 23 H 1.098225 2.089154 2.720519 2.829746 4.163601 6 7 8 9 10 6 C 0.000000 7 C 1.411401 0.000000 8 C 2.441574 1.387265 0.000000 9 H 3.429050 2.157971 1.085775 0.000000 10 H 2.167327 1.083802 2.128988 2.464047 0.000000 11 C 1.468669 2.551136 3.813922 4.705109 2.802647 12 C 2.547398 3.178377 4.548107 5.262656 2.979436 13 C 3.229422 3.244588 4.530913 4.983722 2.651299 14 H 4.202465 4.295293 5.544704 5.964921 3.705171 15 H 2.995810 2.761682 3.878615 4.273298 2.252509 16 H 3.657809 3.381730 4.619260 4.904864 2.520434 17 H 3.472107 4.233583 5.602828 6.334241 4.023225 18 H 2.149715 3.435048 4.571289 5.537151 3.809840 19 H 2.152875 3.388764 3.858283 4.943679 4.298348 20 H 3.423941 3.875431 3.410295 4.299425 4.958226 21 H 6.060411 5.630467 4.357894 4.413643 6.486627 22 H 5.139985 5.048137 4.026885 4.455953 6.035313 23 H 5.146381 5.046864 4.023006 4.442568 6.020030 11 12 13 14 15 11 C 0.000000 12 C 1.336210 0.000000 13 C 2.561342 1.504766 0.000000 14 H 3.377362 2.148838 1.095435 0.000000 15 H 2.800892 2.169073 1.095445 1.771435 0.000000 16 H 3.122664 2.172241 1.100032 1.761390 1.768518 17 H 2.062125 1.089207 2.202068 2.404796 3.063741 18 H 1.090346 2.062499 3.496600 4.171186 3.838927 19 H 2.652989 3.938908 5.014951 5.808039 4.848583 20 H 4.615394 5.856930 6.554706 7.456105 6.062649 21 H 7.509390 8.549329 8.749922 9.699156 7.997510 22 H 6.503081 7.588333 7.931234 8.807874 7.187896 23 H 6.509662 7.693418 8.174596 9.162311 7.591429 16 17 18 19 20 16 H 0.000000 17 H 2.774235 0.000000 18 H 4.052167 2.294547 0.000000 19 H 5.616357 4.495235 2.363118 0.000000 20 H 7.016257 6.638881 4.656150 2.447909 0.000000 21 H 8.962630 9.523641 7.874009 5.968879 3.640012 22 H 8.341688 8.500667 6.773573 4.679465 2.353840 23 H 8.417783 8.570883 6.678414 4.678006 2.349330 21 22 23 21 H 0.000000 22 H 1.785580 0.000000 23 H 1.785572 1.789223 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.058875 0.117652 0.229674 2 8 0 -2.994900 -0.793042 0.006474 3 6 0 -1.722859 -0.299657 -0.043528 4 6 0 -1.380715 1.049531 0.105332 5 6 0 -0.041164 1.429158 0.031219 6 6 0 0.995118 0.502499 -0.173002 7 6 0 0.618056 -0.846951 -0.342887 8 6 0 -0.710238 -1.241690 -0.277163 9 1 0 -0.993108 -2.280682 -0.416406 10 1 0 1.369410 -1.596262 -0.563400 11 6 0 2.376597 0.997774 -0.229660 12 6 0 3.532710 0.371242 0.007656 13 6 0 3.757941 -1.049537 0.449221 14 1 0 4.672711 -1.124520 1.047175 15 1 0 2.927762 -1.429607 1.054489 16 1 0 3.881070 -1.733022 -0.403866 17 1 0 4.435117 0.969514 -0.111106 18 1 0 2.448345 2.056650 -0.479634 19 1 0 0.209571 2.481337 0.146351 20 1 0 -2.139751 1.805324 0.272663 21 1 0 -4.970910 -0.482188 0.233791 22 1 0 -3.957526 0.629172 1.196198 23 1 0 -4.122918 0.868500 -0.569215 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4237726 0.5275510 0.4669005 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.2610383839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 189 RedAO= T EigKep= 4.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-13362/233378/Gau-6801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000887 0.000481 0.001169 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -463.486183601 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015549 0.000015568 0.000060283 2 8 -0.000044558 0.000002435 -0.000071717 3 6 0.000160128 -0.000019130 0.000255369 4 6 -0.000281787 -0.000017037 0.000008602 5 6 0.000073154 0.000177897 0.000328750 6 6 -0.001596794 0.000202957 -0.001503728 7 6 0.000491542 -0.000136835 0.000216510 8 6 -0.000420837 0.000016100 -0.000430043 9 1 -0.000012074 -0.000000342 -0.000020422 10 1 0.000265442 0.000112913 0.000222199 11 6 -0.000428293 -0.002713977 -0.008810791 12 6 0.001741133 0.002711095 0.009368247 13 6 -0.000793363 0.000284205 -0.000240838 14 1 0.000194588 0.000115659 0.000159160 15 1 0.000117532 -0.000365649 0.000016367 16 1 0.000311942 0.000014467 0.000175587 17 1 0.000144895 -0.000037367 0.000618395 18 1 0.000030253 -0.000341730 -0.000316498 19 1 0.000022124 -0.000001418 0.000005332 20 1 -0.000003011 -0.000008898 -0.000005562 21 1 0.000001527 0.000000225 -0.000009157 22 1 0.000014418 0.000000800 -0.000001763 23 1 -0.000003511 -0.000011939 -0.000024282 ------------------------------------------------------------------- Cartesian Forces: Max 0.009368247 RMS 0.001663993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010576905 RMS 0.001087044 Search for a local minimum. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-04 DEPred=-1.09D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 7.0327D-01 1.0403D+00 Trust test= 1.17D+00 RLast= 3.47D-01 DXMaxT set to 7.03D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.01136 0.01451 0.01515 0.01739 Eigenvalues --- 0.01963 0.02014 0.02079 0.02086 0.02100 Eigenvalues --- 0.02118 0.02132 0.02141 0.02152 0.02179 Eigenvalues --- 0.03008 0.06995 0.07186 0.10027 0.10643 Eigenvalues --- 0.15994 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16078 0.16248 0.21999 0.22023 0.22943 Eigenvalues --- 0.23847 0.24357 0.24999 0.25001 0.31713 Eigenvalues --- 0.33712 0.33862 0.33879 0.33881 0.34243 Eigenvalues --- 0.34484 0.34627 0.34784 0.34927 0.35075 Eigenvalues --- 0.35305 0.35496 0.35852 0.39637 0.41626 Eigenvalues --- 0.42735 0.44145 0.44989 0.45242 0.45970 Eigenvalues --- 0.47337 0.51907 1.93562 RFO step: Lambda=-9.77861476D-05 EMin= 8.36892290D-04 Quartic linear search produced a step of 0.28282. Iteration 1 RMS(Cart)= 0.04642894 RMS(Int)= 0.00110664 Iteration 2 RMS(Cart)= 0.00135845 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67996 -0.00003 -0.00001 -0.00005 -0.00006 2.67990 R2 2.06286 0.00000 0.00000 0.00001 0.00001 2.06287 R3 2.07534 0.00000 0.00000 0.00001 0.00001 2.07535 R4 2.07534 0.00002 0.00001 0.00003 0.00004 2.07539 R5 2.58003 0.00004 0.00002 0.00009 0.00012 2.58014 R6 2.64530 -0.00003 0.00011 0.00008 0.00019 2.64549 R7 2.65061 -0.00022 0.00004 -0.00017 -0.00013 2.65049 R8 2.63480 0.00022 0.00004 0.00019 0.00023 2.63503 R9 2.04873 0.00000 -0.00001 0.00000 -0.00001 2.04872 R10 2.65524 -0.00033 -0.00011 -0.00052 -0.00064 2.65460 R11 2.05555 0.00002 0.00000 0.00003 0.00003 2.05559 R12 2.66716 -0.00029 -0.00037 -0.00051 -0.00087 2.66629 R13 2.77538 0.00164 0.00006 0.00193 0.00199 2.77737 R14 2.62155 0.00040 0.00001 0.00035 0.00036 2.62191 R15 2.04809 0.00019 0.00040 0.00038 0.00078 2.04887 R16 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R17 2.52507 0.01058 -0.00290 0.00354 0.00063 2.52570 R18 2.06046 0.00031 0.00006 0.00019 0.00025 2.06070 R19 2.84360 0.00019 -0.00041 -0.00056 -0.00097 2.84263 R20 2.05830 0.00032 0.00010 0.00033 0.00043 2.05873 R21 2.07007 0.00027 0.00021 0.00065 0.00086 2.07094 R22 2.07009 -0.00029 -0.00027 -0.00078 -0.00106 2.06903 R23 2.07876 -0.00004 0.00012 0.00005 0.00017 2.07893 A1 1.84892 0.00000 -0.00002 0.00002 0.00000 1.84891 A2 1.94806 -0.00001 0.00000 -0.00002 -0.00002 1.94804 A3 1.94798 0.00002 0.00004 0.00010 0.00015 1.94813 A4 1.90681 0.00000 -0.00001 0.00000 -0.00001 1.90680 A5 1.90679 -0.00002 -0.00003 -0.00008 -0.00010 1.90669 A6 1.90407 -0.00001 0.00000 -0.00002 -0.00002 1.90405 A7 2.06315 -0.00004 0.00005 -0.00004 0.00001 2.06316 A8 2.17990 -0.00007 0.00001 -0.00019 -0.00019 2.17971 A9 2.02197 0.00001 -0.00004 0.00000 -0.00003 2.02194 A10 2.08125 0.00006 0.00003 0.00019 0.00021 2.08146 A11 2.08472 0.00007 0.00002 0.00022 0.00024 2.08496 A12 2.11438 -0.00004 -0.00002 -0.00012 -0.00014 2.11424 A13 2.08408 -0.00003 0.00000 -0.00010 -0.00010 2.08397 A14 2.13735 -0.00018 -0.00023 -0.00064 -0.00087 2.13649 A15 2.07055 0.00011 0.00017 0.00035 0.00051 2.07106 A16 2.07523 0.00008 0.00006 0.00029 0.00035 2.07558 A17 2.03870 0.00022 0.00026 0.00062 0.00087 2.03957 A18 2.06797 0.00089 0.00103 0.00192 0.00295 2.07092 A19 2.17618 -0.00111 -0.00132 -0.00258 -0.00390 2.17228 A20 2.12017 0.00001 0.00002 0.00005 0.00008 2.12024 A21 2.09475 -0.00030 -0.00045 -0.00114 -0.00160 2.09315 A22 2.06770 0.00029 0.00039 0.00108 0.00147 2.06916 A23 2.10370 -0.00017 -0.00014 -0.00048 -0.00063 2.10307 A24 2.06684 0.00006 0.00003 0.00015 0.00019 2.06703 A25 2.11257 0.00011 0.00010 0.00033 0.00043 2.11300 A26 2.27691 -0.00133 -0.00180 -0.00342 -0.00523 2.27168 A27 1.98039 0.00038 0.00069 0.00162 0.00231 1.98270 A28 2.02544 0.00095 0.00109 0.00181 0.00289 2.02833 A29 2.24508 -0.00035 -0.00074 -0.00043 -0.00117 2.24391 A30 2.02631 0.00069 0.00097 0.00154 0.00251 2.02882 A31 2.01153 -0.00035 -0.00025 -0.00113 -0.00138 2.01015 A32 1.92816 -0.00008 -0.00018 -0.00101 -0.00119 1.92697 A33 1.95659 -0.00005 0.00001 0.00099 0.00100 1.95759 A34 1.95610 -0.00008 -0.00023 -0.00124 -0.00148 1.95462 A35 1.88337 0.00018 0.00044 0.00091 0.00135 1.88472 A36 1.86222 -0.00008 -0.00045 -0.00100 -0.00145 1.86077 A37 1.87313 0.00012 0.00043 0.00138 0.00181 1.87494 D1 -3.13972 0.00001 0.00042 0.00106 0.00148 -3.13824 D2 -1.06602 0.00001 0.00040 0.00106 0.00146 -1.06456 D3 1.06983 0.00002 0.00044 0.00109 0.00152 1.07135 D4 -0.00380 0.00001 -0.00057 -0.00051 -0.00108 -0.00487 D5 -3.13308 -0.00002 -0.00007 -0.00012 -0.00019 -3.13327 D6 -3.13933 -0.00002 0.00013 -0.00033 -0.00021 -3.13954 D7 -0.00280 -0.00002 -0.00007 -0.00016 -0.00024 -0.00303 D8 -0.01043 0.00000 -0.00038 -0.00074 -0.00112 -0.01155 D9 3.12610 0.00001 -0.00058 -0.00057 -0.00115 3.12495 D10 -3.13831 0.00001 0.00016 0.00008 0.00024 -3.13807 D11 0.01591 -0.00001 0.00071 0.00056 0.00127 0.01718 D12 0.01485 -0.00001 0.00062 0.00045 0.00107 0.01592 D13 -3.11412 -0.00003 0.00117 0.00093 0.00210 -3.11201 D14 -0.01384 0.00002 -0.00068 -0.00021 -0.00089 -0.01474 D15 3.13905 0.00000 -0.00016 0.00011 -0.00005 3.13900 D16 3.13272 0.00002 -0.00049 -0.00038 -0.00087 3.13186 D17 0.00243 -0.00001 0.00003 -0.00006 -0.00003 0.00240 D18 0.03233 -0.00004 0.00146 0.00140 0.00286 0.03519 D19 -3.13601 -0.00002 0.00015 -0.00028 -0.00014 -3.13615 D20 -3.12059 -0.00001 0.00093 0.00108 0.00202 -3.11857 D21 -0.00575 0.00001 -0.00038 -0.00060 -0.00098 -0.00673 D22 -0.02761 0.00003 -0.00120 -0.00170 -0.00290 -0.03051 D23 3.07712 0.00009 -0.00265 -0.00194 -0.00459 3.07253 D24 -3.14061 -0.00003 0.00016 0.00002 0.00017 -3.14044 D25 -0.03588 0.00003 -0.00128 -0.00023 -0.00152 -0.03740 D26 2.72677 -0.00003 -0.02455 -0.02763 -0.05218 2.67459 D27 -0.38058 -0.00009 -0.02341 -0.02817 -0.05158 -0.43216 D28 -0.44386 0.00001 -0.02594 -0.02939 -0.05534 -0.49919 D29 2.73197 -0.00005 -0.02481 -0.02993 -0.05474 2.67724 D30 0.00477 -0.00001 0.00019 0.00080 0.00099 0.00577 D31 3.13341 0.00001 -0.00037 0.00030 -0.00007 3.13334 D32 -3.10051 -0.00006 0.00163 0.00109 0.00272 -3.09779 D33 0.02813 -0.00004 0.00107 0.00059 0.00166 0.02978 D34 -0.03287 0.00009 -0.00170 -0.00357 -0.00528 -0.03815 D35 3.13509 0.00007 -0.00060 -0.00262 -0.00321 3.13188 D36 3.07376 0.00014 -0.00287 -0.00303 -0.00590 3.06786 D37 -0.04146 0.00012 -0.00176 -0.00208 -0.00384 -0.04530 D38 -2.61638 0.00005 0.03456 0.04156 0.07612 -2.54026 D39 -0.51512 0.00018 0.03501 0.04269 0.07770 -0.43742 D40 1.59262 0.00025 0.03541 0.04430 0.07970 1.67232 D41 0.49903 0.00008 0.03348 0.04065 0.07413 0.57316 D42 2.60029 0.00021 0.03393 0.04177 0.07570 2.67599 D43 -1.57516 0.00028 0.03432 0.04338 0.07771 -1.49745 Item Value Threshold Converged? Maximum Force 0.010577 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.199369 0.001800 NO RMS Displacement 0.046523 0.001200 NO Predicted change in Energy=-6.874760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012282 0.100887 0.017556 2 8 0 0.008997 -0.015899 1.430880 3 6 0 1.210287 -0.038907 2.079386 4 6 0 2.459926 0.038955 1.453167 5 6 0 3.618697 0.002579 2.227936 6 6 0 3.584955 -0.092867 3.629039 7 6 0 2.312791 -0.195755 4.230507 8 6 0 1.149546 -0.166218 3.474851 9 1 0 0.174275 -0.253576 3.944022 10 1 0 2.231024 -0.336599 5.302420 11 6 0 4.857129 -0.117972 4.364580 12 6 0 5.137915 0.263942 5.614241 13 6 0 4.221499 0.882893 6.633978 14 1 0 4.769619 1.600954 7.254407 15 1 0 3.381847 1.409659 6.168923 16 1 0 3.800607 0.132107 7.319135 17 1 0 6.170562 0.135413 5.936707 18 1 0 5.697164 -0.481136 3.771627 19 1 0 4.582838 0.061532 1.727737 20 1 0 2.542660 0.122382 0.375416 21 1 0 -1.036446 0.102775 -0.285450 22 1 0 0.485512 1.036238 -0.309972 23 1 0 0.524752 -0.746487 -0.457290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418144 0.000000 3 C 2.388702 1.365352 0.000000 4 C 2.838269 2.451644 1.399932 0.000000 5 C 4.231036 3.696698 2.413344 1.394396 0.000000 6 C 5.083732 4.198250 2.836086 2.453057 1.404755 7 C 4.809292 3.630114 2.422280 2.791121 2.398961 8 C 3.649329 2.345479 1.402577 2.417933 2.771280 9 H 3.945760 2.529761 2.143892 3.393248 3.856761 10 H 5.748390 4.475386 3.393888 3.874298 3.390151 11 C 6.512838 5.667575 4.304396 3.774591 2.472548 12 C 7.590888 6.624548 5.292749 4.953462 3.720672 13 C 7.880741 6.754646 5.537276 5.536802 4.533379 14 H 8.789452 7.693582 6.491444 6.436530 5.398596 15 H 7.134855 5.988104 4.851632 4.996711 4.191342 16 H 8.225900 7.004981 5.847562 6.017947 5.096094 17 H 8.541777 7.634806 6.285988 5.820675 4.503848 18 H 6.837373 6.168532 4.815736 4.015652 2.633816 19 H 4.880189 4.584119 3.392322 2.140713 1.087770 20 H 2.555648 2.748195 2.169043 1.084136 2.145703 21 H 1.091626 2.013162 3.265015 3.905314 5.291266 22 H 1.098227 2.089168 2.718504 2.828699 4.162484 23 H 1.098247 2.089245 2.721277 2.830488 4.164617 6 7 8 9 10 6 C 0.000000 7 C 1.410939 0.000000 8 C 2.441386 1.387453 0.000000 9 H 3.428962 2.158395 1.085775 0.000000 10 H 2.166272 1.084214 2.130406 2.466243 0.000000 11 C 1.469721 2.549055 3.813150 4.703656 2.797100 12 C 2.545590 3.179209 4.546330 5.262621 2.984610 13 C 3.222880 3.253202 4.529637 4.990736 2.687415 14 H 4.173219 4.290471 5.523845 5.959456 3.742837 15 H 2.958014 2.734537 3.837262 4.243236 2.263766 16 H 3.703232 3.443939 4.679277 4.968946 2.598156 17 H 3.473156 4.231216 5.600207 6.330685 4.018094 18 H 2.152327 3.427242 4.568159 5.530263 3.791878 19 H 2.152802 3.388681 3.858985 4.944354 4.297428 20 H 3.423269 3.875019 3.410360 4.299482 4.958139 21 H 6.059607 5.630308 4.357842 4.413758 6.487965 22 H 5.137823 5.047048 4.026379 4.456114 6.035762 23 H 5.146858 5.047358 4.023532 4.442673 6.021098 11 12 13 14 15 11 C 0.000000 12 C 1.336545 0.000000 13 C 2.560454 1.504255 0.000000 14 H 3.363550 2.147880 1.095892 0.000000 15 H 2.786713 2.168897 1.094886 1.772225 0.000000 16 H 3.147725 2.170814 1.100122 1.760877 1.769318 17 H 2.064193 1.089433 2.200855 2.418013 3.074827 18 H 1.090477 2.064735 3.497316 4.162355 3.831818 19 H 2.657141 3.931157 4.987625 5.740103 4.794159 20 H 4.618222 5.848135 6.524299 7.380111 5.993834 21 H 7.510375 8.541374 8.725425 9.633502 7.930207 22 H 6.503435 7.572159 7.886669 8.711618 7.106636 23 H 6.512677 7.691927 8.161305 9.110414 7.531179 16 17 18 19 20 16 H 0.000000 17 H 2.743684 0.000000 18 H 4.069128 2.300394 0.000000 19 H 5.646290 4.499084 2.390333 0.000000 20 H 7.056753 6.640015 4.674332 2.448429 0.000000 21 H 9.012638 9.521411 7.883040 5.969168 3.639660 22 H 8.367232 8.494249 6.791405 4.678716 2.353029 23 H 8.483863 8.575320 6.686403 4.679242 2.349529 21 22 23 21 H 0.000000 22 H 1.785584 0.000000 23 H 1.785529 1.789232 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.052408 0.120629 0.257570 2 8 0 -2.993435 -0.788583 0.006481 3 6 0 -1.720709 -0.297442 -0.049500 4 6 0 -1.373734 1.048473 0.117629 5 6 0 -0.034128 1.426648 0.035284 6 6 0 0.996942 0.500582 -0.194132 7 6 0 0.615148 -0.844335 -0.384343 8 6 0 -0.713325 -1.237738 -0.310735 9 1 0 -1.000401 -2.273335 -0.465766 10 1 0 1.363602 -1.589742 -0.628691 11 6 0 2.381571 0.989151 -0.258803 12 6 0 3.530592 0.361066 0.008802 13 6 0 3.737919 -1.043580 0.505558 14 1 0 4.605118 -1.088375 1.174093 15 1 0 2.868393 -1.420262 1.054020 16 1 0 3.938253 -1.746087 -0.317011 17 1 0 4.440944 0.944320 -0.125132 18 1 0 2.461317 2.038771 -0.543543 19 1 0 0.220631 2.476210 0.164740 20 1 0 -2.129223 1.803009 0.305418 21 1 0 -4.965735 -0.477242 0.263236 22 1 0 -3.937934 0.616127 1.230955 23 1 0 -4.124693 0.884553 -0.528142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3991725 0.5282054 0.4688588 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.3670736598 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 189 RedAO= T EigKep= 4.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-13362/233378/Gau-6801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000614 0.000306 0.000743 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -463.486283928 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010809 0.000018823 0.000065549 2 8 -0.000063995 -0.000000886 -0.000093414 3 6 0.000207409 -0.000032565 0.000248115 4 6 -0.000302160 -0.000020394 0.000004685 5 6 0.000126115 0.000158790 0.000336389 6 6 -0.001504874 0.000191654 -0.001440207 7 6 0.000452332 -0.000098055 0.000273901 8 6 -0.000389884 0.000003206 -0.000409171 9 1 -0.000005704 -0.000001144 -0.000016354 10 1 0.000268476 0.000185844 0.000210252 11 6 -0.000344122 -0.002827765 -0.008203920 12 6 0.001532646 0.002659548 0.008716346 13 6 -0.000816593 0.000047709 -0.000183293 14 1 0.000202521 0.000122666 0.000132094 15 1 0.000118622 -0.000260539 0.000042343 16 1 0.000293133 0.000070993 0.000105431 17 1 0.000152709 0.000046122 0.000462304 18 1 0.000048410 -0.000267652 -0.000204679 19 1 0.000006635 0.000016934 -0.000003059 20 1 -0.000005320 -0.000005135 -0.000009076 21 1 0.000001033 0.000000618 -0.000008827 22 1 0.000011016 0.000000914 -0.000003412 23 1 0.000000784 -0.000009687 -0.000021995 ------------------------------------------------------------------- Cartesian Forces: Max 0.008716346 RMS 0.001558701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009747410 RMS 0.001003291 Search for a local minimum. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.00D-04 DEPred=-6.87D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.1828D+00 6.5146D-01 Trust test= 1.46D+00 RLast= 2.17D-01 DXMaxT set to 7.03D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.01163 0.01451 0.01518 0.01740 Eigenvalues --- 0.01963 0.02032 0.02081 0.02086 0.02103 Eigenvalues --- 0.02121 0.02132 0.02142 0.02152 0.02181 Eigenvalues --- 0.03031 0.07001 0.07189 0.10026 0.10643 Eigenvalues --- 0.15972 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16078 0.16304 0.21997 0.22028 0.22949 Eigenvalues --- 0.23866 0.24350 0.24999 0.25001 0.31712 Eigenvalues --- 0.33575 0.33754 0.33879 0.33881 0.34239 Eigenvalues --- 0.34413 0.34627 0.34777 0.34915 0.35075 Eigenvalues --- 0.35305 0.35496 0.35745 0.39579 0.41628 Eigenvalues --- 0.42735 0.43944 0.44952 0.45112 0.45967 Eigenvalues --- 0.47337 0.51910 1.13488 RFO step: Lambda=-8.14138823D-05 EMin= 8.21298482D-04 Quartic linear search produced a step of 1.65169. Iteration 1 RMS(Cart)= 0.06932698 RMS(Int)= 0.00278132 Iteration 2 RMS(Cart)= 0.00336406 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67990 -0.00004 -0.00010 -0.00007 -0.00017 2.67974 R2 2.06287 0.00000 0.00002 0.00001 0.00002 2.06290 R3 2.07535 0.00000 0.00001 0.00000 0.00001 2.07536 R4 2.07539 0.00002 0.00007 0.00003 0.00010 2.07549 R5 2.58014 0.00007 0.00019 0.00018 0.00037 2.58051 R6 2.64549 -0.00005 0.00031 -0.00017 0.00015 2.64563 R7 2.65049 -0.00019 -0.00021 -0.00017 -0.00038 2.65011 R8 2.63503 0.00021 0.00038 0.00025 0.00062 2.63565 R9 2.04872 0.00001 -0.00001 0.00003 0.00002 2.04874 R10 2.65460 -0.00032 -0.00105 -0.00038 -0.00143 2.65317 R11 2.05559 0.00001 0.00005 -0.00004 0.00002 2.05561 R12 2.66629 -0.00028 -0.00144 -0.00016 -0.00161 2.66468 R13 2.77737 0.00148 0.00328 0.00182 0.00511 2.78248 R14 2.62191 0.00037 0.00059 0.00034 0.00093 2.62284 R15 2.04887 0.00016 0.00129 -0.00012 0.00117 2.05004 R16 2.05182 0.00000 0.00000 -0.00002 -0.00002 2.05180 R17 2.52570 0.00975 0.00105 0.00681 0.00786 2.53356 R18 2.06070 0.00024 0.00041 0.00001 0.00042 2.06112 R19 2.84263 0.00017 -0.00160 0.00013 -0.00146 2.84116 R20 2.05873 0.00028 0.00070 0.00022 0.00092 2.05965 R21 2.07094 0.00026 0.00143 0.00044 0.00186 2.07280 R22 2.06903 -0.00023 -0.00174 -0.00026 -0.00200 2.06703 R23 2.07893 -0.00010 0.00028 -0.00042 -0.00013 2.07880 A1 1.84891 0.00001 0.00000 0.00005 0.00004 1.84896 A2 1.94804 0.00000 -0.00003 0.00005 0.00002 1.94805 A3 1.94813 0.00002 0.00024 -0.00002 0.00023 1.94835 A4 1.90680 0.00000 -0.00001 -0.00001 -0.00002 1.90678 A5 1.90669 -0.00001 -0.00017 -0.00002 -0.00019 1.90650 A6 1.90405 -0.00001 -0.00003 -0.00006 -0.00009 1.90397 A7 2.06316 -0.00004 0.00001 -0.00008 -0.00007 2.06309 A8 2.17971 -0.00009 -0.00031 -0.00029 -0.00060 2.17912 A9 2.02194 0.00001 -0.00006 0.00005 0.00000 2.02193 A10 2.08146 0.00008 0.00035 0.00025 0.00060 2.08206 A11 2.08496 0.00006 0.00040 0.00013 0.00053 2.08549 A12 2.11424 -0.00004 -0.00023 -0.00013 -0.00036 2.11388 A13 2.08397 -0.00002 -0.00017 0.00000 -0.00017 2.08381 A14 2.13649 -0.00020 -0.00144 -0.00043 -0.00187 2.13462 A15 2.07106 0.00010 0.00085 0.00007 0.00092 2.07198 A16 2.07558 0.00010 0.00057 0.00037 0.00094 2.07652 A17 2.03957 0.00025 0.00144 0.00057 0.00200 2.04157 A18 2.07092 0.00086 0.00487 0.00103 0.00590 2.07682 A19 2.17228 -0.00111 -0.00644 -0.00157 -0.00801 2.16427 A20 2.12024 -0.00003 0.00013 -0.00015 -0.00002 2.12022 A21 2.09315 -0.00028 -0.00264 -0.00070 -0.00334 2.08981 A22 2.06916 0.00031 0.00243 0.00092 0.00334 2.07251 A23 2.10307 -0.00016 -0.00103 -0.00025 -0.00128 2.10179 A24 2.06703 0.00007 0.00031 0.00011 0.00042 2.06745 A25 2.11300 0.00010 0.00070 0.00015 0.00085 2.11385 A26 2.27168 -0.00131 -0.00863 -0.00150 -0.01013 2.26155 A27 1.98270 0.00048 0.00382 0.00136 0.00518 1.98788 A28 2.02833 0.00083 0.00478 0.00019 0.00497 2.03330 A29 2.24391 -0.00028 -0.00193 0.00096 -0.00098 2.24293 A30 2.02882 0.00054 0.00415 -0.00030 0.00385 2.03266 A31 2.01015 -0.00026 -0.00229 -0.00069 -0.00298 2.00716 A32 1.92697 -0.00012 -0.00196 -0.00131 -0.00328 1.92368 A33 1.95759 -0.00001 0.00165 0.00094 0.00260 1.96019 A34 1.95462 -0.00006 -0.00244 -0.00009 -0.00254 1.95208 A35 1.88472 0.00014 0.00224 -0.00027 0.00197 1.88669 A36 1.86077 -0.00005 -0.00240 -0.00041 -0.00283 1.85795 A37 1.87494 0.00011 0.00299 0.00111 0.00410 1.87904 D1 -3.13824 0.00001 0.00244 0.00008 0.00252 -3.13572 D2 -1.06456 0.00001 0.00241 0.00013 0.00253 -1.06203 D3 1.07135 0.00001 0.00252 0.00008 0.00260 1.07395 D4 -0.00487 0.00001 -0.00178 0.00037 -0.00141 -0.00628 D5 -3.13327 -0.00002 -0.00032 -0.00086 -0.00118 -3.13445 D6 -3.13954 -0.00002 -0.00034 -0.00002 -0.00036 -3.13990 D7 -0.00303 -0.00001 -0.00039 -0.00007 -0.00046 -0.00350 D8 -0.01155 0.00002 -0.00185 0.00124 -0.00061 -0.01216 D9 3.12495 0.00002 -0.00190 0.00120 -0.00071 3.12425 D10 -3.13807 0.00001 0.00039 -0.00016 0.00024 -3.13783 D11 0.01718 -0.00002 0.00210 -0.00105 0.00104 0.01822 D12 0.01592 -0.00002 0.00177 -0.00131 0.00046 0.01639 D13 -3.11201 -0.00005 0.00348 -0.00221 0.00127 -3.11074 D14 -0.01474 0.00003 -0.00148 0.00123 -0.00025 -0.01499 D15 3.13900 0.00000 -0.00009 -0.00010 -0.00020 3.13880 D16 3.13186 0.00003 -0.00143 0.00128 -0.00015 3.13171 D17 0.00240 -0.00001 -0.00004 -0.00005 -0.00010 0.00231 D18 0.03519 -0.00007 0.00472 -0.00349 0.00124 0.03643 D19 -3.13615 -0.00004 -0.00023 -0.00220 -0.00246 -3.13861 D20 -3.11857 -0.00003 0.00333 -0.00215 0.00119 -3.11738 D21 -0.00673 0.00000 -0.00162 -0.00087 -0.00251 -0.00924 D22 -0.03051 0.00006 -0.00479 0.00339 -0.00140 -0.03192 D23 3.07253 0.00014 -0.00758 0.00576 -0.00181 3.07072 D24 -3.14044 -0.00001 0.00028 0.00197 0.00222 -3.13822 D25 -0.03740 0.00007 -0.00251 0.00434 0.00182 -0.03558 D26 2.67459 0.00005 -0.08619 0.01004 -0.07615 2.59844 D27 -0.43216 -0.00001 -0.08520 0.00816 -0.07704 -0.50920 D28 -0.49919 0.00011 -0.09140 0.01148 -0.07992 -0.57911 D29 2.67724 0.00005 -0.09041 0.00959 -0.08081 2.59643 D30 0.00577 -0.00002 0.00164 -0.00109 0.00054 0.00631 D31 3.13334 0.00000 -0.00011 -0.00017 -0.00029 3.13305 D32 -3.09779 -0.00009 0.00449 -0.00340 0.00109 -3.09670 D33 0.02978 -0.00006 0.00274 -0.00248 0.00026 0.03004 D34 -0.03815 0.00012 -0.00871 0.00088 -0.00784 -0.04599 D35 3.13188 0.00011 -0.00531 0.00244 -0.00286 3.12902 D36 3.06786 0.00018 -0.00975 0.00282 -0.00693 3.06092 D37 -0.04530 0.00017 -0.00634 0.00438 -0.00195 -0.04725 D38 -2.54026 0.00003 0.12573 -0.00115 0.12459 -2.41567 D39 -0.43742 0.00012 0.12833 -0.00177 0.12656 -0.31087 D40 1.67232 0.00022 0.13164 0.00029 0.13191 1.80423 D41 0.57316 0.00005 0.12244 -0.00269 0.11976 0.69292 D42 2.67599 0.00014 0.12504 -0.00331 0.12173 2.79772 D43 -1.49745 0.00024 0.12835 -0.00126 0.12708 -1.37037 Item Value Threshold Converged? Maximum Force 0.009747 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.280692 0.001800 NO RMS Displacement 0.069641 0.001200 NO Predicted change in Energy=-1.143551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016193 0.139635 0.026025 2 8 0 0.012139 -0.022905 1.434729 3 6 0 1.212899 -0.054300 2.084274 4 6 0 2.462240 0.055399 1.462066 5 6 0 3.621403 0.006894 2.236176 6 6 0 3.585678 -0.131684 3.632862 7 6 0 2.315401 -0.267056 4.229872 8 6 0 1.151567 -0.225890 3.474761 9 1 0 0.176854 -0.338634 3.939633 10 1 0 2.238631 -0.443139 5.297563 11 6 0 4.854534 -0.170922 4.378845 12 6 0 5.128093 0.250865 5.621723 13 6 0 4.216295 0.940435 6.598231 14 1 0 4.751449 1.749490 7.110267 15 1 0 3.335669 1.369975 6.111972 16 1 0 3.863251 0.254990 7.382858 17 1 0 6.150520 0.105143 5.970056 18 1 0 5.689460 -0.580901 3.809245 19 1 0 4.585499 0.090712 1.739428 20 1 0 2.544572 0.172727 0.387438 21 1 0 -1.032148 0.142965 -0.278347 22 1 0 0.482298 1.088857 -0.270354 23 1 0 0.535940 -0.687758 -0.475522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418056 0.000000 3 C 2.388745 1.365547 0.000000 4 C 2.837685 2.451504 1.400010 0.000000 5 C 4.230830 3.697295 2.414065 1.394725 0.000000 6 C 5.081742 4.196880 2.834465 2.451421 1.403998 7 C 4.808751 3.630075 2.421645 2.790392 2.399065 8 C 3.649173 2.345470 1.402377 2.418249 2.772791 9 H 3.945995 2.530090 2.143966 3.393609 3.858247 10 H 5.750475 4.478320 3.395372 3.874219 3.389200 11 C 6.515600 5.669085 4.305829 3.779140 2.478561 12 C 7.579956 6.616559 5.285396 4.944464 3.713700 13 C 7.840665 6.727905 5.512322 5.499108 4.500324 14 H 8.671837 7.603563 6.405903 6.325551 5.298151 15 H 7.040697 5.904453 4.770437 4.910460 4.118426 16 H 8.302779 7.091440 5.932538 6.087564 5.158330 17 H 8.541819 7.633172 6.285287 5.824763 4.510870 18 H 6.856959 6.179131 4.826223 4.040925 2.664003 19 H 4.880236 4.584907 3.393284 2.141590 1.087780 20 H 2.554294 2.747419 2.168904 1.084145 2.145902 21 H 1.091638 2.013127 3.265139 3.904799 5.291208 22 H 1.098234 2.089109 2.717510 2.826567 4.160206 23 H 1.098301 2.089367 2.722516 2.831459 4.166044 6 7 8 9 10 6 C 0.000000 7 C 1.410089 0.000000 8 C 2.441058 1.387946 0.000000 9 H 3.428850 2.159338 1.085763 0.000000 10 H 2.163971 1.084833 2.133427 2.470995 0.000000 11 C 1.472423 2.545316 3.812133 4.701247 2.785874 12 C 2.545772 3.180681 4.544172 5.262290 2.989267 13 C 3.215670 3.268112 4.528679 5.002124 2.741746 14 H 4.121915 4.277553 5.484357 5.944754 3.795757 15 H 2.909205 2.695017 3.777826 4.197203 2.270273 16 H 3.780084 3.551012 4.780972 5.079144 2.734086 17 H 3.478072 4.227874 5.596929 6.324891 4.006961 18 H 2.158427 3.414631 4.564031 5.519467 3.760623 19 H 2.152718 3.388754 3.860506 4.945845 4.295708 20 H 3.421892 3.874304 3.410414 4.299496 4.958046 21 H 6.057830 5.630119 4.357808 4.414180 6.490939 22 H 5.133788 5.044878 4.025217 4.455897 6.036010 23 H 5.146740 5.048188 4.024556 4.443469 6.023911 11 12 13 14 15 11 C 0.000000 12 C 1.340703 0.000000 13 C 2.562838 1.503480 0.000000 14 H 3.340550 2.145577 1.096878 0.000000 15 H 2.772191 2.169224 1.093825 1.773431 0.000000 16 H 3.191886 2.168280 1.100052 1.759754 1.771068 17 H 2.070687 1.089921 2.198532 2.441589 3.089228 18 H 1.090700 2.071725 3.501874 4.148172 3.827375 19 H 2.665962 3.923298 4.946343 5.623610 4.724165 20 H 4.624430 5.837673 6.477498 7.249339 5.901655 21 H 7.512723 8.530595 8.687315 9.519587 7.837064 22 H 6.505271 7.549981 7.819349 8.551938 6.996774 23 H 6.517841 7.690596 8.138427 9.014149 7.447672 16 17 18 19 20 16 H 0.000000 17 H 2.692594 0.000000 18 H 4.099324 2.313512 0.000000 19 H 5.691830 4.510844 2.440069 0.000000 20 H 7.119099 6.646281 4.708188 2.449487 0.000000 21 H 9.092389 9.520226 7.900153 5.969264 3.638281 22 H 8.408200 8.487588 6.822445 4.676727 2.350523 23 H 8.585679 8.584735 6.702940 4.680913 2.349412 21 22 23 21 H 0.000000 22 H 1.785588 0.000000 23 H 1.785463 1.789226 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.042428 0.124237 0.296186 2 8 0 -2.991276 -0.782018 0.005216 3 6 0 -1.717481 -0.294047 -0.058448 4 6 0 -1.363571 1.046466 0.135966 5 6 0 -0.023955 1.423335 0.042918 6 6 0 0.998721 0.499105 -0.223811 7 6 0 0.610704 -0.838883 -0.441947 8 6 0 -0.718035 -1.231067 -0.358051 9 1 0 -1.011145 -2.261454 -0.534882 10 1 0 1.356300 -1.577400 -0.716799 11 6 0 2.389384 0.976471 -0.302582 12 6 0 3.528952 0.342914 0.009627 13 6 0 3.706761 -1.034237 0.586074 14 1 0 4.487279 -1.024764 1.356686 15 1 0 2.787305 -1.416967 1.038372 16 1 0 4.030281 -1.758416 -0.176168 17 1 0 4.452619 0.900659 -0.144282 18 1 0 2.483507 2.009486 -0.639701 19 1 0 0.236584 2.468643 0.193632 20 1 0 -2.113968 1.798221 0.353085 21 1 0 -4.957659 -0.470716 0.303726 22 1 0 -3.909269 0.596215 1.278847 23 1 0 -4.125939 0.906865 -0.469833 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3588334 0.5290010 0.4718359 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.4196827270 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 189 RedAO= T EigKep= 4.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-13362/233378/Gau-6801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000948 0.000521 0.001111 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -463.486400985 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001544 0.000002561 0.000047730 2 8 -0.000073933 -0.000010896 -0.000079774 3 6 0.000203474 -0.000005853 0.000118778 4 6 -0.000213055 -0.000028160 0.000000290 5 6 0.000154515 0.000009615 0.000222478 6 6 -0.000671729 0.000096077 -0.000751184 7 6 0.000127041 -0.000085020 0.000229375 8 6 -0.000161723 0.000008182 -0.000175957 9 1 0.000002065 0.000006458 -0.000001801 10 1 0.000112910 0.000177328 0.000064834 11 6 -0.000082375 -0.001506003 -0.003726097 12 6 0.000558716 0.001244220 0.004000629 13 6 -0.000428075 -0.000174617 -0.000107910 14 1 0.000090003 0.000076548 0.000089014 15 1 0.000121138 0.000037863 0.000068474 16 1 0.000132692 0.000026080 -0.000051500 17 1 0.000090222 0.000070488 0.000057212 18 1 0.000050754 -0.000007865 0.000032626 19 1 -0.000018982 0.000039275 -0.000015095 20 1 -0.000002468 0.000016431 -0.000005466 21 1 -0.000000255 0.000000354 -0.000004517 22 1 0.000002747 0.000004727 -0.000003647 23 1 0.000004775 0.000002207 -0.000008493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004000629 RMS 0.000719615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004277878 RMS 0.000441957 Search for a local minimum. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.17D-04 DEPred=-1.14D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.1828D+00 1.0373D+00 Trust test= 1.02D+00 RLast= 3.46D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.01170 0.01451 0.01521 0.01741 Eigenvalues --- 0.01963 0.02038 0.02083 0.02086 0.02104 Eigenvalues --- 0.02122 0.02132 0.02142 0.02152 0.02182 Eigenvalues --- 0.03031 0.06984 0.07215 0.10024 0.10642 Eigenvalues --- 0.15930 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16080 0.16370 0.21960 0.22003 0.22953 Eigenvalues --- 0.23870 0.24342 0.24999 0.25001 0.31707 Eigenvalues --- 0.33194 0.33739 0.33879 0.33881 0.34229 Eigenvalues --- 0.34356 0.34627 0.34781 0.34912 0.35075 Eigenvalues --- 0.35305 0.35496 0.35681 0.39521 0.41632 Eigenvalues --- 0.42734 0.43695 0.44892 0.45077 0.45971 Eigenvalues --- 0.47337 0.51912 0.84688 RFO step: Lambda=-3.15838936D-05 EMin= 1.31558576D-03 Quartic linear search produced a step of 0.04679. Iteration 1 RMS(Cart)= 0.01222841 RMS(Int)= 0.00006497 Iteration 2 RMS(Cart)= 0.00007846 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67974 -0.00004 -0.00001 -0.00005 -0.00006 2.67968 R2 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R3 2.07536 0.00000 0.00000 0.00000 0.00000 2.07537 R4 2.07549 0.00001 0.00000 0.00000 0.00000 2.07549 R5 2.58051 0.00008 0.00002 0.00010 0.00011 2.58063 R6 2.64563 -0.00006 0.00001 -0.00015 -0.00014 2.64549 R7 2.65011 -0.00008 -0.00002 -0.00011 -0.00013 2.64998 R8 2.63565 0.00014 0.00003 0.00015 0.00018 2.63583 R9 2.04874 0.00001 0.00000 0.00001 0.00001 2.04875 R10 2.65317 -0.00019 -0.00007 -0.00015 -0.00022 2.65296 R11 2.05561 -0.00001 0.00000 -0.00003 -0.00002 2.05558 R12 2.66468 -0.00006 -0.00008 0.00023 0.00015 2.66484 R13 2.78248 0.00065 0.00024 0.00078 0.00102 2.78350 R14 2.62284 0.00012 0.00004 0.00005 0.00009 2.62293 R15 2.05004 0.00003 0.00005 -0.00024 -0.00019 2.04985 R16 2.05180 0.00000 0.00000 0.00000 -0.00001 2.05179 R17 2.53356 0.00428 0.00037 0.00439 0.00476 2.53832 R18 2.06112 0.00002 0.00002 -0.00009 -0.00007 2.06106 R19 2.84116 0.00003 -0.00007 0.00018 0.00011 2.84127 R20 2.05965 0.00009 0.00004 0.00004 0.00008 2.05973 R21 2.07280 0.00015 0.00009 0.00012 0.00020 2.07300 R22 2.06703 -0.00011 -0.00009 -0.00006 -0.00015 2.06688 R23 2.07880 -0.00010 -0.00001 -0.00022 -0.00023 2.07857 A1 1.84896 0.00000 0.00000 0.00001 0.00001 1.84897 A2 1.94805 0.00000 0.00000 0.00003 0.00003 1.94808 A3 1.94835 0.00000 0.00001 -0.00002 -0.00001 1.94834 A4 1.90678 0.00000 0.00000 0.00001 0.00001 1.90679 A5 1.90650 0.00000 -0.00001 0.00000 -0.00001 1.90649 A6 1.90397 -0.00001 0.00000 -0.00002 -0.00002 1.90395 A7 2.06309 -0.00001 0.00000 0.00000 -0.00001 2.06309 A8 2.17912 -0.00004 -0.00003 -0.00002 -0.00005 2.17907 A9 2.02193 -0.00002 0.00000 -0.00009 -0.00009 2.02184 A10 2.08206 0.00006 0.00003 0.00012 0.00015 2.08221 A11 2.08549 0.00003 0.00002 0.00006 0.00009 2.08557 A12 2.11388 -0.00002 -0.00002 -0.00004 -0.00006 2.11382 A13 2.08381 -0.00001 -0.00001 -0.00002 -0.00003 2.08378 A14 2.13462 -0.00013 -0.00009 -0.00012 -0.00021 2.13441 A15 2.07198 0.00004 0.00004 -0.00008 -0.00004 2.07194 A16 2.07652 0.00009 0.00004 0.00022 0.00026 2.07678 A17 2.04157 0.00015 0.00009 0.00013 0.00023 2.04180 A18 2.07682 0.00041 0.00028 0.00016 0.00044 2.07725 A19 2.16427 -0.00057 -0.00037 -0.00027 -0.00065 2.16362 A20 2.12022 -0.00004 0.00000 -0.00007 -0.00007 2.12015 A21 2.08981 -0.00011 -0.00016 0.00006 -0.00010 2.08971 A22 2.07251 0.00015 0.00016 0.00009 0.00024 2.07275 A23 2.10179 -0.00008 -0.00006 -0.00005 -0.00011 2.10168 A24 2.06745 0.00004 0.00002 0.00006 0.00008 2.06753 A25 2.11385 0.00004 0.00004 0.00000 0.00004 2.11388 A26 2.26155 -0.00057 -0.00047 0.00016 -0.00031 2.26124 A27 1.98788 0.00034 0.00024 0.00043 0.00067 1.98856 A28 2.03330 0.00023 0.00023 -0.00052 -0.00029 2.03301 A29 2.24293 -0.00001 -0.00005 0.00072 0.00067 2.24360 A30 2.03266 0.00007 0.00018 -0.00068 -0.00050 2.03216 A31 2.00716 -0.00005 -0.00014 -0.00002 -0.00016 2.00700 A32 1.92368 -0.00004 -0.00015 -0.00005 -0.00021 1.92348 A33 1.96019 0.00010 0.00012 0.00062 0.00074 1.96093 A34 1.95208 -0.00010 -0.00012 -0.00033 -0.00045 1.95163 A35 1.88669 -0.00003 0.00009 -0.00068 -0.00059 1.88610 A36 1.85795 0.00000 -0.00013 0.00001 -0.00012 1.85783 A37 1.87904 0.00008 0.00019 0.00039 0.00058 1.87963 D1 -3.13572 0.00000 0.00012 -0.00050 -0.00038 -3.13610 D2 -1.06203 0.00000 0.00012 -0.00047 -0.00035 -1.06238 D3 1.07395 0.00000 0.00012 -0.00049 -0.00037 1.07358 D4 -0.00628 0.00001 -0.00007 0.00055 0.00048 -0.00580 D5 -3.13445 0.00000 -0.00006 0.00019 0.00013 -3.13432 D6 -3.13990 0.00001 -0.00002 0.00053 0.00051 -3.13939 D7 -0.00350 0.00001 -0.00002 0.00073 0.00071 -0.00279 D8 -0.01216 0.00002 -0.00003 0.00090 0.00087 -0.01129 D9 3.12425 0.00003 -0.00003 0.00110 0.00107 3.12531 D10 -3.13783 -0.00002 0.00001 -0.00092 -0.00091 -3.13875 D11 0.01822 -0.00003 0.00005 -0.00129 -0.00124 0.01697 D12 0.01639 -0.00003 0.00002 -0.00126 -0.00124 0.01515 D13 -3.11074 -0.00004 0.00006 -0.00163 -0.00157 -3.11232 D14 -0.01499 0.00002 -0.00001 0.00080 0.00079 -0.01420 D15 3.13880 0.00000 -0.00001 0.00022 0.00021 3.13901 D16 3.13171 0.00002 -0.00001 0.00060 0.00060 3.13230 D17 0.00231 0.00000 0.00000 0.00003 0.00002 0.00233 D18 0.03643 -0.00006 0.00006 -0.00206 -0.00200 0.03443 D19 -3.13861 -0.00005 -0.00012 -0.00148 -0.00159 -3.14020 D20 -3.11738 -0.00004 0.00006 -0.00149 -0.00143 -3.11881 D21 -0.00924 -0.00003 -0.00012 -0.00090 -0.00102 -0.01026 D22 -0.03192 0.00005 -0.00007 0.00168 0.00162 -0.03030 D23 3.07072 0.00011 -0.00008 0.00394 0.00385 3.07457 D24 -3.13822 0.00002 0.00010 0.00106 0.00116 -3.13705 D25 -0.03558 0.00008 0.00008 0.00331 0.00339 -0.03219 D26 2.59844 0.00013 -0.00356 0.01800 0.01444 2.61288 D27 -0.50920 0.00007 -0.00360 0.01533 0.01172 -0.49748 D28 -0.57911 0.00016 -0.00374 0.01864 0.01490 -0.56421 D29 2.59643 0.00010 -0.00378 0.01597 0.01219 2.60861 D30 0.00631 -0.00001 0.00003 -0.00007 -0.00004 0.00627 D31 3.13305 0.00000 -0.00001 0.00031 0.00030 3.13335 D32 -3.09670 -0.00007 0.00005 -0.00230 -0.00225 -3.09895 D33 0.03004 -0.00006 0.00001 -0.00192 -0.00191 0.02814 D34 -0.04599 0.00002 -0.00037 -0.00044 -0.00081 -0.04680 D35 3.12902 0.00002 -0.00013 -0.00101 -0.00115 3.12787 D36 3.06092 0.00009 -0.00032 0.00230 0.00198 3.06290 D37 -0.04725 0.00008 -0.00009 0.00173 0.00164 -0.04562 D38 -2.41567 -0.00005 0.00583 -0.02174 -0.01591 -2.43158 D39 -0.31087 -0.00005 0.00592 -0.02223 -0.01631 -0.32717 D40 1.80423 0.00005 0.00617 -0.02152 -0.01534 1.78889 D41 0.69292 -0.00004 0.00560 -0.02118 -0.01558 0.67734 D42 2.79772 -0.00004 0.00570 -0.02167 -0.01598 2.78175 D43 -1.37037 0.00005 0.00595 -0.02096 -0.01501 -1.38538 Item Value Threshold Converged? Maximum Force 0.004278 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.046667 0.001800 NO RMS Displacement 0.012236 0.001200 NO Predicted change in Energy=-1.585258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014218 0.131671 0.025015 2 8 0 0.011434 -0.022020 1.434684 3 6 0 1.212895 -0.050959 2.083174 4 6 0 2.461603 0.053699 1.458999 5 6 0 3.621730 0.007825 2.231996 6 6 0 3.587262 -0.124093 3.629243 7 6 0 2.317371 -0.252996 4.228693 8 6 0 1.152692 -0.213902 3.474684 9 1 0 0.178257 -0.321347 3.941385 10 1 0 2.241617 -0.420238 5.297777 11 6 0 4.857012 -0.163075 4.374787 12 6 0 5.129091 0.251258 5.623204 13 6 0 4.214970 0.929751 6.605373 14 1 0 4.751990 1.726320 7.134962 15 1 0 3.340497 1.373972 6.121387 16 1 0 3.852879 0.232962 7.375581 17 1 0 6.152134 0.106617 5.970314 18 1 0 5.693512 -0.567008 3.803248 19 1 0 4.585288 0.087880 1.733614 20 1 0 2.542798 0.165299 0.383667 21 1 0 -1.034427 0.134109 -0.278326 22 1 0 0.480959 1.078544 -0.277816 23 1 0 0.532654 -0.699369 -0.471841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418025 0.000000 3 C 2.388766 1.365608 0.000000 4 C 2.837619 2.451459 1.399935 0.000000 5 C 4.230869 3.697409 2.414144 1.394821 0.000000 6 C 5.081586 4.196791 2.834307 2.451261 1.403884 7 C 4.808679 3.630038 2.421556 2.790353 2.399204 8 C 3.649077 2.345398 1.402310 2.418232 2.773010 9 H 3.945895 2.530015 2.143952 3.393606 3.858480 10 H 5.750472 4.478368 3.395336 3.874174 3.389242 11 C 6.516138 5.669544 4.306233 3.779788 2.479250 12 C 7.583927 6.618821 5.287696 4.949255 3.719097 13 C 7.847571 6.731390 5.515844 5.506989 4.508692 14 H 8.691417 7.617265 6.419071 6.345084 5.316934 15 H 7.055012 5.915796 4.781661 4.924778 4.131926 16 H 8.293154 7.079264 5.921123 6.080603 5.153696 17 H 8.545245 7.635226 6.287349 5.828789 4.515276 18 H 6.856937 6.180058 4.827099 4.040547 2.662996 19 H 4.880154 4.584929 3.393302 2.141639 1.087767 20 H 2.554110 2.747276 2.168809 1.084152 2.145977 21 H 1.091640 2.013109 3.265179 3.904740 5.291263 22 H 1.098236 2.089103 2.717680 2.826620 4.160533 23 H 1.098303 2.089332 2.722364 2.831271 4.165723 6 7 8 9 10 6 C 0.000000 7 C 1.410170 0.000000 8 C 2.441124 1.387996 0.000000 9 H 3.428943 2.159403 1.085761 0.000000 10 H 2.163901 1.084735 2.133542 2.471242 0.000000 11 C 1.472963 2.545429 3.812448 4.701450 2.785378 12 C 2.548334 3.178790 4.543595 5.259957 2.982333 13 C 3.218999 3.263186 4.526224 4.995711 2.725142 14 H 4.131669 4.276852 5.487899 5.942298 3.779541 15 H 2.918197 2.697425 3.783235 4.198366 2.259438 16 H 3.772676 3.535088 4.765259 5.060021 2.709263 17 H 3.480288 4.227053 5.596903 6.323520 4.002751 18 H 2.159338 3.417300 4.566365 5.522451 3.764404 19 H 2.152765 3.388962 3.860714 4.946072 4.295839 20 H 3.421757 3.874276 3.410363 4.299445 4.958028 21 H 6.057704 5.630064 4.357716 4.414069 6.490970 22 H 5.134254 5.045198 4.025283 4.455668 6.036017 23 H 5.145917 5.047720 4.024324 4.443541 6.023866 11 12 13 14 15 11 C 0.000000 12 C 1.343221 0.000000 13 C 2.565541 1.503538 0.000000 14 H 3.346551 2.145559 1.096985 0.000000 15 H 2.777219 2.169733 1.093745 1.773075 0.000000 16 H 3.189027 2.167920 1.099929 1.759663 1.771282 17 H 2.072626 1.089965 2.198511 2.437262 3.087768 18 H 1.090666 2.073733 3.504037 4.152846 3.831169 19 H 2.666947 3.930817 4.957814 5.646843 4.738786 20 H 4.625198 5.843719 6.487694 7.273053 5.917656 21 H 7.513244 8.534093 8.693362 9.538061 7.850704 22 H 6.506779 7.557219 7.832194 8.579662 7.015271 23 H 6.517475 7.692886 8.142508 9.030516 7.460119 16 17 18 19 20 16 H 0.000000 17 H 2.697649 0.000000 18 H 4.097492 2.315228 0.000000 19 H 5.691156 4.517187 2.437299 0.000000 20 H 7.113913 6.651419 4.707102 2.449514 0.000000 21 H 9.081731 9.523283 7.900379 5.969191 3.638096 22 H 8.405911 8.493879 6.821556 4.676834 2.350054 23 H 8.571766 8.586590 6.702862 4.680559 2.349515 21 22 23 21 H 0.000000 22 H 1.785597 0.000000 23 H 1.785463 1.789216 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.044699 0.121243 0.287515 2 8 0 -2.991121 -0.784477 0.003897 3 6 0 -1.717778 -0.294784 -0.056816 4 6 0 -1.366654 1.046839 0.134442 5 6 0 -0.027304 1.425724 0.044371 6 6 0 0.997377 0.502407 -0.217166 7 6 0 0.612414 -0.837280 -0.430762 8 6 0 -0.715953 -1.231411 -0.349306 9 1 0 -1.006746 -2.263099 -0.522323 10 1 0 1.360514 -1.575901 -0.698034 11 6 0 2.388060 0.981491 -0.295263 12 6 0 3.530799 0.343942 0.007922 13 6 0 3.711535 -1.038445 0.570918 14 1 0 4.505981 -1.038621 1.327378 15 1 0 2.798897 -1.420187 1.037439 16 1 0 4.017839 -1.758054 -0.202507 17 1 0 4.453705 0.903512 -0.144231 18 1 0 2.481515 2.016971 -0.624808 19 1 0 0.230966 2.471908 0.192803 20 1 0 -2.118962 1.797988 0.347032 21 1 0 -4.959109 -0.474993 0.293460 22 1 0 -3.916158 0.596849 1.269044 23 1 0 -4.126256 0.901084 -0.481555 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3639592 0.5288344 0.4711794 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.3285474913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 189 RedAO= T EigKep= 4.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-13362/233378/Gau-6801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000646 -0.000051 -0.000278 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -463.486422156 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000663 0.000004760 0.000027176 2 8 -0.000036903 0.000000353 -0.000044372 3 6 0.000117114 -0.000011664 0.000036056 4 6 -0.000099367 -0.000005188 -0.000002132 5 6 0.000083401 -0.000043532 0.000105202 6 6 -0.000155331 0.000106832 -0.000258257 7 6 0.000010683 0.000011043 0.000144202 8 6 -0.000054413 0.000006318 -0.000040932 9 1 0.000002382 -0.000004431 -0.000003888 10 1 0.000044420 0.000014327 -0.000006132 11 6 -0.000089693 -0.000637741 -0.001411312 12 6 0.000157407 0.000481800 0.001465179 13 6 -0.000122186 -0.000026360 -0.000076925 14 1 0.000043304 -0.000000246 0.000034650 15 1 0.000035868 -0.000012357 0.000017311 16 1 0.000015296 0.000008914 0.000023716 17 1 0.000029089 0.000009909 -0.000021376 18 1 0.000021310 0.000056042 0.000034287 19 1 -0.000008195 0.000016675 -0.000008350 20 1 0.000001297 0.000012523 0.000002721 21 1 0.000000733 0.000003080 -0.000004567 22 1 -0.000000261 0.000005767 -0.000004960 23 1 0.000004706 0.000003177 -0.000007299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465179 RMS 0.000269827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001514509 RMS 0.000156190 Search for a local minimum. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.12D-05 DEPred=-1.59D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 1.7445D+00 1.4357D-01 Trust test= 1.34D+00 RLast= 4.79D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.01161 0.01451 0.01520 0.01739 Eigenvalues --- 0.01972 0.02040 0.02085 0.02088 0.02107 Eigenvalues --- 0.02128 0.02140 0.02148 0.02155 0.02188 Eigenvalues --- 0.03040 0.06942 0.07201 0.10024 0.10642 Eigenvalues --- 0.15920 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16027 Eigenvalues --- 0.16116 0.16224 0.21449 0.21999 0.22933 Eigenvalues --- 0.23754 0.24350 0.24999 0.25001 0.31609 Eigenvalues --- 0.32365 0.33754 0.33879 0.33881 0.34220 Eigenvalues --- 0.34327 0.34627 0.34782 0.34917 0.35075 Eigenvalues --- 0.35305 0.35496 0.35807 0.39135 0.41583 Eigenvalues --- 0.42700 0.42877 0.44815 0.45067 0.45962 Eigenvalues --- 0.47337 0.51877 0.64131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.56442468D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47190 -0.47190 Iteration 1 RMS(Cart)= 0.00371199 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67968 -0.00001 -0.00003 -0.00002 -0.00004 2.67963 R2 2.06290 0.00000 0.00000 0.00000 0.00001 2.06291 R3 2.07537 0.00000 0.00000 0.00001 0.00001 2.07538 R4 2.07549 0.00000 0.00000 0.00001 0.00001 2.07551 R5 2.58063 0.00005 0.00005 0.00007 0.00013 2.58075 R6 2.64549 -0.00004 -0.00007 -0.00006 -0.00013 2.64537 R7 2.64998 -0.00001 -0.00006 0.00005 -0.00001 2.64998 R8 2.63583 0.00005 0.00009 0.00003 0.00012 2.63594 R9 2.04875 0.00000 0.00001 -0.00002 -0.00001 2.04874 R10 2.65296 -0.00010 -0.00010 -0.00016 -0.00026 2.65269 R11 2.05558 0.00000 -0.00001 0.00000 -0.00001 2.05557 R12 2.66484 0.00001 0.00007 0.00006 0.00014 2.66497 R13 2.78350 0.00012 0.00048 -0.00030 0.00018 2.78368 R14 2.62293 0.00003 0.00004 -0.00001 0.00003 2.62296 R15 2.04985 -0.00001 -0.00009 -0.00006 -0.00015 2.04971 R16 2.05179 0.00000 0.00000 -0.00001 -0.00001 2.05178 R17 2.53832 0.00151 0.00225 0.00051 0.00276 2.54108 R18 2.06106 -0.00002 -0.00003 -0.00013 -0.00017 2.06089 R19 2.84127 0.00000 0.00005 -0.00009 -0.00003 2.84124 R20 2.05973 0.00002 0.00004 -0.00003 0.00001 2.05974 R21 2.07300 0.00004 0.00010 0.00002 0.00011 2.07311 R22 2.06688 -0.00004 -0.00007 -0.00006 -0.00013 2.06675 R23 2.07857 0.00000 -0.00011 0.00014 0.00003 2.07859 A1 1.84897 0.00000 0.00000 0.00001 0.00001 1.84898 A2 1.94808 0.00001 0.00001 0.00004 0.00006 1.94814 A3 1.94834 0.00000 -0.00001 0.00003 0.00002 1.94836 A4 1.90679 0.00000 0.00000 -0.00005 -0.00004 1.90675 A5 1.90649 0.00000 0.00000 -0.00002 -0.00002 1.90647 A6 1.90395 0.00000 -0.00001 -0.00002 -0.00003 1.90391 A7 2.06309 0.00001 0.00000 0.00005 0.00005 2.06314 A8 2.17907 -0.00002 -0.00002 -0.00008 -0.00010 2.17896 A9 2.02184 -0.00001 -0.00004 -0.00004 -0.00008 2.02176 A10 2.08221 0.00004 0.00007 0.00011 0.00018 2.08239 A11 2.08557 0.00001 0.00004 0.00000 0.00004 2.08561 A12 2.11382 0.00000 -0.00003 0.00002 -0.00001 2.11381 A13 2.08378 -0.00001 -0.00001 -0.00001 -0.00003 2.08375 A14 2.13441 -0.00006 -0.00010 -0.00016 -0.00027 2.13414 A15 2.07194 0.00001 -0.00002 0.00002 0.00000 2.07195 A16 2.07678 0.00004 0.00012 0.00013 0.00026 2.07704 A17 2.04180 0.00008 0.00011 0.00024 0.00035 2.04215 A18 2.07725 0.00013 0.00021 0.00014 0.00035 2.07760 A19 2.16362 -0.00021 -0.00031 -0.00041 -0.00071 2.16291 A20 2.12015 -0.00003 -0.00003 -0.00014 -0.00018 2.11997 A21 2.08971 -0.00003 -0.00005 -0.00007 -0.00012 2.08959 A22 2.07275 0.00006 0.00012 0.00017 0.00029 2.07304 A23 2.10168 -0.00003 -0.00005 -0.00007 -0.00013 2.10156 A24 2.06753 0.00002 0.00004 0.00003 0.00006 2.06759 A25 2.11388 0.00002 0.00002 0.00004 0.00006 2.11395 A26 2.26124 -0.00023 -0.00015 -0.00060 -0.00075 2.26049 A27 1.98856 0.00016 0.00032 0.00061 0.00093 1.98949 A28 2.03301 0.00007 -0.00014 -0.00007 -0.00021 2.03280 A29 2.24360 0.00002 0.00032 0.00012 0.00044 2.24404 A30 2.03216 -0.00003 -0.00024 -0.00045 -0.00069 2.03147 A31 2.00700 0.00001 -0.00007 0.00030 0.00022 2.00722 A32 1.92348 -0.00004 -0.00010 -0.00033 -0.00043 1.92305 A33 1.96093 0.00001 0.00035 -0.00008 0.00027 1.96120 A34 1.95163 0.00002 -0.00021 0.00041 0.00019 1.95182 A35 1.88610 0.00002 -0.00028 0.00028 0.00000 1.88610 A36 1.85783 -0.00002 -0.00006 -0.00024 -0.00030 1.85753 A37 1.87963 0.00001 0.00028 -0.00004 0.00024 1.87986 D1 -3.13610 0.00000 -0.00018 -0.00012 -0.00030 -3.13640 D2 -1.06238 0.00000 -0.00017 -0.00014 -0.00031 -1.06270 D3 1.07358 0.00000 -0.00018 -0.00012 -0.00030 1.07328 D4 -0.00580 0.00000 0.00023 -0.00040 -0.00017 -0.00597 D5 -3.13432 -0.00001 0.00006 -0.00040 -0.00034 -3.13466 D6 -3.13939 0.00000 0.00024 0.00000 0.00024 -3.13915 D7 -0.00279 0.00000 0.00033 -0.00001 0.00033 -0.00246 D8 -0.01129 0.00001 0.00041 -0.00001 0.00041 -0.01088 D9 3.12531 0.00001 0.00050 -0.00001 0.00050 3.12581 D10 -3.13875 0.00000 -0.00043 0.00036 -0.00007 -3.13882 D11 0.01697 0.00000 -0.00059 0.00065 0.00007 0.01704 D12 0.01515 0.00000 -0.00059 0.00036 -0.00022 0.01493 D13 -3.11232 0.00000 -0.00074 0.00066 -0.00009 -3.11240 D14 -0.01420 0.00000 0.00037 -0.00066 -0.00029 -0.01449 D15 3.13901 0.00000 0.00010 0.00002 0.00012 3.13913 D16 3.13230 0.00000 0.00028 -0.00066 -0.00038 3.13192 D17 0.00233 0.00000 0.00001 0.00002 0.00003 0.00236 D18 0.03443 0.00000 -0.00095 0.00094 -0.00001 0.03442 D19 -3.14020 -0.00001 -0.00075 0.00014 -0.00061 -3.14082 D20 -3.11881 -0.00001 -0.00068 0.00025 -0.00042 -3.11924 D21 -0.01026 -0.00001 -0.00048 -0.00055 -0.00103 -0.01129 D22 -0.03030 0.00001 0.00076 -0.00057 0.00020 -0.03010 D23 3.07457 0.00001 0.00182 -0.00190 -0.00008 3.07448 D24 -3.13705 0.00001 0.00055 0.00026 0.00081 -3.13624 D25 -0.03219 0.00001 0.00160 -0.00107 0.00053 -0.03166 D26 2.61288 0.00003 0.00681 -0.00207 0.00475 2.61763 D27 -0.49748 0.00004 0.00553 0.00039 0.00593 -0.49155 D28 -0.56421 0.00003 0.00703 -0.00291 0.00412 -0.56009 D29 2.60861 0.00004 0.00575 -0.00045 0.00530 2.61391 D30 0.00627 0.00000 -0.00002 -0.00007 -0.00009 0.00618 D31 3.13335 0.00000 0.00014 -0.00037 -0.00023 3.13312 D32 -3.09895 0.00000 -0.00106 0.00126 0.00020 -3.09875 D33 0.02814 0.00000 -0.00090 0.00096 0.00006 0.02820 D34 -0.04680 0.00001 -0.00038 -0.00003 -0.00041 -0.04721 D35 3.12787 0.00002 -0.00054 0.00124 0.00070 3.12857 D36 3.06290 -0.00001 0.00093 -0.00253 -0.00160 3.06130 D37 -0.04562 0.00000 0.00077 -0.00126 -0.00049 -0.04610 D38 -2.43158 -0.00001 -0.00751 0.00242 -0.00509 -2.43666 D39 -0.32717 -0.00001 -0.00770 0.00250 -0.00520 -0.33237 D40 1.78889 0.00002 -0.00724 0.00268 -0.00456 1.78432 D41 0.67734 -0.00002 -0.00735 0.00115 -0.00620 0.67114 D42 2.78175 -0.00002 -0.00754 0.00123 -0.00631 2.77543 D43 -1.38538 0.00001 -0.00708 0.00141 -0.00568 -1.39106 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.014005 0.001800 NO RMS Displacement 0.003713 0.001200 NO Predicted change in Energy=-2.945273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013484 0.129681 0.025089 2 8 0 0.011352 -0.021720 1.434984 3 6 0 1.213157 -0.050124 2.083002 4 6 0 2.461503 0.052799 1.457968 5 6 0 3.622134 0.007434 2.230349 6 6 0 3.588079 -0.121928 3.627707 7 6 0 2.318454 -0.248776 4.228328 8 6 0 1.153395 -0.210367 3.474841 9 1 0 0.179116 -0.316406 3.942172 10 1 0 2.243474 -0.414080 5.297690 11 6 0 4.857916 -0.161401 4.373269 12 6 0 5.128869 0.251046 5.624126 13 6 0 4.213828 0.926752 6.607330 14 1 0 4.751883 1.719047 7.142373 15 1 0 3.341877 1.375978 6.123566 16 1 0 3.848091 0.227140 7.373265 17 1 0 6.152189 0.107239 5.970775 18 1 0 5.695639 -0.561945 3.801303 19 1 0 4.585421 0.086243 1.731263 20 1 0 2.542123 0.162753 0.382428 21 1 0 -1.035304 0.131759 -0.277772 22 1 0 0.480179 1.076000 -0.279561 23 1 0 0.531578 -0.702225 -0.470690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418002 0.000000 3 C 2.388839 1.365676 0.000000 4 C 2.837578 2.451392 1.399867 0.000000 5 C 4.230895 3.697459 2.414165 1.394882 0.000000 6 C 5.081328 4.196553 2.833995 2.451014 1.403746 7 C 4.808673 3.630020 2.421481 2.790395 2.399405 8 C 3.649084 2.345393 1.402307 2.418301 2.773241 9 H 3.945880 2.530016 2.143983 3.393652 3.858702 10 H 5.750552 4.478484 3.395326 3.874142 3.389241 11 C 6.516128 5.669411 4.306040 3.779902 2.479469 12 C 7.584926 6.619086 5.288011 4.950860 3.721198 13 C 7.848829 6.731536 5.516146 5.509117 4.511453 14 H 8.696795 7.620840 6.422600 6.350959 5.322963 15 H 7.058533 5.918511 4.784494 4.928861 4.136254 16 H 8.289113 7.074298 5.916641 6.078138 5.152564 17 H 8.546074 7.635438 6.287574 5.830056 4.516849 18 H 6.857479 6.180811 4.827749 4.040886 2.662989 19 H 4.880116 4.584926 3.393300 2.141690 1.087759 20 H 2.553978 2.747127 2.168736 1.084147 2.146010 21 H 1.091643 2.013101 3.265258 3.904701 5.291300 22 H 1.098242 2.089127 2.717924 2.826940 4.160933 23 H 1.098311 2.089334 2.722339 2.830971 4.165425 6 7 8 9 10 6 C 0.000000 7 C 1.410243 0.000000 8 C 2.441081 1.388013 0.000000 9 H 3.428956 2.159451 1.085755 0.000000 10 H 2.163830 1.084658 2.133671 2.471547 0.000000 11 C 1.473061 2.545095 3.812224 4.701175 2.784548 12 C 2.549280 3.177500 4.542766 5.258424 2.979002 13 C 3.220163 3.260976 4.524576 4.992736 2.719427 14 H 4.134793 4.276163 5.488401 5.940922 3.774282 15 H 2.921242 2.697990 3.784401 4.198298 2.256739 16 H 3.770764 3.529436 4.759255 5.052645 2.700735 17 H 3.480969 4.226156 5.596294 6.322366 4.000359 18 H 2.159990 3.418450 4.567512 5.523781 3.765432 19 H 2.152795 3.389205 3.860938 4.946289 4.295863 20 H 3.421534 3.874316 3.410396 4.299439 4.957996 21 H 6.057458 5.630048 4.357701 4.414023 6.491079 22 H 5.134278 5.045329 4.025356 4.455610 6.036164 23 H 5.145464 5.047704 4.024400 4.443697 6.023938 11 12 13 14 15 11 C 0.000000 12 C 1.344682 0.000000 13 C 2.567091 1.503519 0.000000 14 H 3.348920 2.145279 1.097044 0.000000 15 H 2.779469 2.169851 1.093678 1.773071 0.000000 16 H 3.189151 2.168053 1.099944 1.759528 1.771392 17 H 2.073484 1.089968 2.198647 2.435451 3.087215 18 H 1.090578 2.074817 3.505107 4.154077 3.832577 19 H 2.667542 3.934066 4.961912 5.654544 4.743643 20 H 4.625449 5.845891 6.490585 7.280243 5.922178 21 H 7.513200 8.534849 8.694253 9.543038 7.853975 22 H 6.507270 7.559390 7.835284 8.587553 7.019924 23 H 6.517180 7.693542 8.143151 9.035058 7.463306 16 17 18 19 20 16 H 0.000000 17 H 2.700041 0.000000 18 H 4.098171 2.315784 0.000000 19 H 5.691722 4.519808 2.436759 0.000000 20 H 7.112067 6.653215 4.707287 2.449546 0.000000 21 H 9.077170 9.523917 7.900992 5.969158 3.637968 22 H 8.404114 8.495698 6.821827 4.677183 2.350290 23 H 8.566832 8.587140 6.703516 4.680163 2.349104 21 22 23 21 H 0.000000 22 H 1.785577 0.000000 23 H 1.785460 1.789206 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.045215 0.119766 0.285257 2 8 0 -2.990770 -0.785426 0.003298 3 6 0 -1.717612 -0.294957 -0.056534 4 6 0 -1.367687 1.047020 0.133939 5 6 0 -0.028510 1.426928 0.044666 6 6 0 0.996814 0.503993 -0.214953 7 6 0 0.613240 -0.836339 -0.427478 8 6 0 -0.714952 -1.231317 -0.346992 9 1 0 -1.004921 -2.263344 -0.519336 10 1 0 1.362280 -1.574409 -0.693326 11 6 0 2.387459 0.983452 -0.293253 12 6 0 3.531313 0.343608 0.007359 13 6 0 3.712318 -1.040267 0.566553 14 1 0 4.511338 -1.043227 1.318260 15 1 0 2.801843 -1.421098 1.037865 16 1 0 4.012962 -1.759078 -0.209849 17 1 0 4.454001 0.903874 -0.143565 18 1 0 2.481397 2.020098 -0.618678 19 1 0 0.228812 2.473409 0.192597 20 1 0 -2.120738 1.797734 0.345403 21 1 0 -4.959276 -0.477017 0.290423 22 1 0 -3.918166 0.595940 1.266711 23 1 0 -4.126376 0.899208 -0.484270 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3643521 0.5288570 0.4710295 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.2995469286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 189 RedAO= T EigKep= 4.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-13362/233378/Gau-6801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000288 -0.000007 -0.000094 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -463.486425155 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001939 -0.000001309 0.000010424 2 8 -0.000012409 0.000002173 -0.000013477 3 6 0.000027822 0.000010991 -0.000010457 4 6 -0.000024035 -0.000001191 -0.000005042 5 6 0.000004267 0.000016119 0.000012645 6 6 0.000063424 -0.000026852 0.000005990 7 6 -0.000030997 -0.000003209 0.000009630 8 6 0.000005105 -0.000000250 0.000012331 9 1 -0.000001906 0.000000077 -0.000005378 10 1 0.000007706 -0.000002929 0.000001422 11 6 -0.000020320 0.000036123 -0.000007322 12 6 -0.000022224 0.000033266 -0.000022254 13 6 0.000019188 -0.000028985 -0.000002872 14 1 0.000004054 -0.000015534 0.000002799 15 1 -0.000012823 -0.000015687 -0.000008326 16 1 -0.000018226 0.000005128 0.000009467 17 1 0.000000701 -0.000015185 -0.000010084 18 1 0.000005794 -0.000006406 0.000025487 19 1 -0.000001351 -0.000000811 0.000001150 20 1 -0.000001120 0.000001798 -0.000000792 21 1 0.000000886 0.000002226 -0.000001956 22 1 0.000003632 0.000005572 0.000001499 23 1 0.000000893 0.000004875 -0.000004884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063424 RMS 0.000015262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047267 RMS 0.000011823 Search for a local minimum. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.00D-06 DEPred=-2.95D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.7445D+00 5.2475D-02 Trust test= 1.02D+00 RLast= 1.75D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.01158 0.01451 0.01529 0.01749 Eigenvalues --- 0.01987 0.02046 0.02086 0.02089 0.02108 Eigenvalues --- 0.02128 0.02140 0.02147 0.02156 0.02189 Eigenvalues --- 0.03049 0.06952 0.07207 0.10024 0.10642 Eigenvalues --- 0.15745 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16032 Eigenvalues --- 0.16047 0.16220 0.21335 0.21999 0.22946 Eigenvalues --- 0.23750 0.24336 0.25001 0.25001 0.31360 Eigenvalues --- 0.32210 0.33758 0.33879 0.33881 0.34218 Eigenvalues --- 0.34305 0.34627 0.34775 0.34915 0.35075 Eigenvalues --- 0.35305 0.35496 0.35799 0.38619 0.41591 Eigenvalues --- 0.42539 0.42803 0.44824 0.45058 0.45939 Eigenvalues --- 0.47337 0.51860 0.66869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.87536364D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87492 0.19510 -0.07002 Iteration 1 RMS(Cart)= 0.00083703 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67963 -0.00001 0.00000 -0.00002 -0.00002 2.67962 R2 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R3 2.07538 0.00000 0.00000 0.00001 0.00001 2.07538 R4 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 R5 2.58075 0.00001 -0.00001 0.00003 0.00002 2.58077 R6 2.64537 -0.00001 0.00001 -0.00004 -0.00003 2.64533 R7 2.64998 0.00001 -0.00001 0.00002 0.00001 2.64999 R8 2.63594 0.00002 0.00000 0.00003 0.00003 2.63598 R9 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R10 2.65269 0.00000 0.00002 -0.00001 0.00001 2.65270 R11 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 R12 2.66497 0.00002 -0.00001 0.00007 0.00007 2.66504 R13 2.78368 -0.00004 0.00005 -0.00015 -0.00011 2.78358 R14 2.62296 -0.00001 0.00000 -0.00002 -0.00001 2.62295 R15 2.04971 0.00000 0.00001 -0.00003 -0.00002 2.04969 R16 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R17 2.54108 -0.00005 -0.00001 -0.00001 -0.00002 2.54106 R18 2.06089 -0.00001 0.00002 -0.00003 -0.00002 2.06088 R19 2.84124 -0.00002 0.00001 -0.00005 -0.00004 2.84120 R20 2.05974 0.00000 0.00000 -0.00001 0.00000 2.05974 R21 2.07311 0.00000 0.00000 -0.00002 -0.00002 2.07309 R22 2.06675 0.00001 0.00001 0.00002 0.00003 2.06678 R23 2.07859 0.00000 -0.00002 0.00003 0.00001 2.07861 A1 1.84898 0.00000 0.00000 0.00000 0.00000 1.84898 A2 1.94814 0.00000 -0.00001 -0.00001 -0.00002 1.94812 A3 1.94836 0.00000 0.00000 0.00003 0.00002 1.94838 A4 1.90675 0.00000 0.00001 0.00000 0.00001 1.90675 A5 1.90647 0.00000 0.00000 -0.00001 -0.00001 1.90646 A6 1.90391 0.00000 0.00000 -0.00001 -0.00001 1.90391 A7 2.06314 0.00000 -0.00001 0.00000 -0.00001 2.06312 A8 2.17896 0.00000 0.00001 0.00000 0.00001 2.17897 A9 2.02176 -0.00001 0.00000 -0.00002 -0.00001 2.02175 A10 2.08239 0.00000 -0.00001 0.00002 0.00001 2.08240 A11 2.08561 0.00000 0.00000 -0.00001 0.00000 2.08561 A12 2.11381 0.00000 0.00000 -0.00001 -0.00001 2.11380 A13 2.08375 0.00000 0.00000 0.00002 0.00002 2.08377 A14 2.13414 0.00000 0.00002 0.00000 0.00002 2.13416 A15 2.07195 0.00000 0.00000 -0.00001 -0.00001 2.07194 A16 2.07704 0.00000 -0.00001 0.00000 -0.00001 2.07703 A17 2.04215 0.00000 -0.00003 -0.00001 -0.00004 2.04211 A18 2.07760 0.00003 -0.00001 0.00005 0.00004 2.07764 A19 2.16291 -0.00003 0.00004 -0.00003 0.00001 2.16292 A20 2.11997 0.00000 0.00002 -0.00001 0.00000 2.11998 A21 2.08959 -0.00001 0.00001 -0.00002 -0.00001 2.08958 A22 2.07304 0.00001 -0.00002 0.00003 0.00001 2.07305 A23 2.10156 0.00000 0.00001 0.00000 0.00001 2.10157 A24 2.06759 0.00000 0.00000 -0.00003 -0.00003 2.06756 A25 2.11395 0.00000 -0.00001 0.00003 0.00002 2.11397 A26 2.26049 -0.00003 0.00007 -0.00004 0.00003 2.26052 A27 1.98949 0.00004 -0.00007 0.00017 0.00010 1.98959 A28 2.03280 -0.00001 0.00001 -0.00013 -0.00012 2.03268 A29 2.24404 -0.00001 -0.00001 0.00004 0.00003 2.24407 A30 2.03147 -0.00001 0.00005 -0.00016 -0.00011 2.03137 A31 2.00722 0.00002 -0.00004 0.00013 0.00009 2.00731 A32 1.92305 -0.00001 0.00004 -0.00007 -0.00003 1.92302 A33 1.96120 -0.00002 0.00002 -0.00013 -0.00011 1.96108 A34 1.95182 0.00003 -0.00006 0.00025 0.00019 1.95201 A35 1.88610 0.00002 -0.00004 0.00012 0.00008 1.88618 A36 1.85753 -0.00001 0.00003 -0.00004 -0.00001 1.85752 A37 1.87986 -0.00001 0.00001 -0.00012 -0.00011 1.87975 D1 -3.13640 0.00000 0.00001 0.00004 0.00005 -3.13635 D2 -1.06270 0.00000 0.00001 0.00004 0.00005 -1.06264 D3 1.07328 0.00000 0.00001 0.00004 0.00005 1.07333 D4 -0.00597 0.00000 0.00006 -0.00006 -0.00001 -0.00598 D5 -3.13466 0.00000 0.00005 0.00000 0.00005 -3.13461 D6 -3.13915 0.00000 0.00001 -0.00008 -0.00008 -3.13923 D7 -0.00246 0.00000 0.00001 -0.00001 0.00000 -0.00246 D8 -0.01088 0.00000 0.00001 -0.00014 -0.00013 -0.01102 D9 3.12581 0.00000 0.00001 -0.00007 -0.00006 3.12575 D10 -3.13882 0.00000 -0.00006 0.00000 -0.00005 -3.13887 D11 0.01704 0.00000 -0.00010 0.00003 -0.00007 0.01697 D12 0.01493 0.00000 -0.00006 0.00006 0.00000 0.01493 D13 -3.11240 0.00000 -0.00010 0.00008 -0.00002 -3.11242 D14 -0.01449 0.00000 0.00009 0.00008 0.00017 -0.01431 D15 3.13913 0.00000 0.00000 0.00007 0.00008 3.13921 D16 3.13192 0.00000 0.00009 0.00001 0.00010 3.13202 D17 0.00236 0.00000 0.00000 0.00001 0.00000 0.00236 D18 0.03442 0.00000 -0.00014 0.00006 -0.00008 0.03434 D19 -3.14082 0.00001 -0.00003 0.00034 0.00031 -3.14051 D20 -3.11924 0.00000 -0.00005 0.00007 0.00002 -3.11921 D21 -0.01129 0.00001 0.00006 0.00035 0.00041 -0.01088 D22 -0.03010 0.00000 0.00009 -0.00015 -0.00006 -0.03016 D23 3.07448 0.00000 0.00028 -0.00021 0.00007 3.07456 D24 -3.13624 -0.00001 -0.00002 -0.00045 -0.00047 -3.13671 D25 -0.03166 -0.00001 0.00017 -0.00050 -0.00033 -0.03199 D26 2.61763 0.00001 0.00042 0.00050 0.00092 2.61855 D27 -0.49155 -0.00001 0.00008 0.00032 0.00040 -0.49116 D28 -0.56009 0.00002 0.00053 0.00080 0.00133 -0.55876 D29 2.61391 0.00000 0.00019 0.00061 0.00081 2.61472 D30 0.00618 0.00000 0.00001 0.00009 0.00010 0.00628 D31 3.13312 0.00000 0.00005 0.00007 0.00012 3.13324 D32 -3.09875 0.00000 -0.00018 0.00015 -0.00003 -3.09878 D33 0.02820 0.00000 -0.00014 0.00012 -0.00002 0.02818 D34 -0.04721 0.00000 -0.00001 0.00011 0.00011 -0.04710 D35 3.12857 -0.00001 -0.00017 -0.00026 -0.00043 3.12814 D36 3.06130 0.00002 0.00034 0.00031 0.00065 3.06195 D37 -0.04610 0.00001 0.00018 -0.00007 0.00011 -0.04600 D38 -2.43666 0.00000 -0.00048 -0.00089 -0.00137 -2.43803 D39 -0.33237 0.00000 -0.00049 -0.00088 -0.00137 -0.33374 D40 1.78432 -0.00001 -0.00050 -0.00095 -0.00146 1.78287 D41 0.67114 0.00001 -0.00032 -0.00052 -0.00084 0.67030 D42 2.77543 0.00001 -0.00033 -0.00051 -0.00084 2.77459 D43 -1.39106 0.00000 -0.00034 -0.00059 -0.00093 -1.39198 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002941 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-5.354175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013365 0.129355 0.025173 2 8 0 0.011350 -0.021453 1.435121 3 6 0 1.213235 -0.049881 2.083010 4 6 0 2.461520 0.052461 1.457799 5 6 0 3.622235 0.007226 2.230092 6 6 0 3.588332 -0.121644 3.627502 7 6 0 2.318705 -0.248038 4.228298 8 6 0 1.153584 -0.209588 3.474922 9 1 0 0.179314 -0.315164 3.942376 10 1 0 2.243800 -0.412885 5.297724 11 6 0 4.858168 -0.160616 4.372982 12 6 0 5.128927 0.251446 5.623994 13 6 0 4.213524 0.926011 6.607612 14 1 0 4.751468 1.717501 7.143930 15 1 0 3.341918 1.375981 6.123884 16 1 0 3.847108 0.225590 7.372494 17 1 0 6.152282 0.107712 5.970565 18 1 0 5.696081 -0.560830 3.801078 19 1 0 4.585477 0.085651 1.730865 20 1 0 2.542034 0.161932 0.382202 21 1 0 -1.035457 0.131621 -0.277569 22 1 0 0.480314 1.075414 -0.279909 23 1 0 0.531151 -0.702902 -0.470340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417992 0.000000 3 C 2.388830 1.365685 0.000000 4 C 2.837568 2.451389 1.399849 0.000000 5 C 4.230901 3.697470 2.414161 1.394898 0.000000 6 C 5.081354 4.196590 2.834023 2.451046 1.403749 7 C 4.808667 3.630023 2.421485 2.790405 2.399412 8 C 3.649075 2.345395 1.402313 2.418295 2.773238 9 H 3.945835 2.529981 2.143971 3.393632 3.858699 10 H 5.750536 4.478477 3.395324 3.874142 3.389240 11 C 6.516106 5.669395 4.306015 3.779896 2.479452 12 C 7.584898 6.618967 5.287912 4.950943 3.721336 13 C 7.848853 6.731316 5.515988 5.509372 4.511815 14 H 8.697616 7.621232 6.423055 6.352031 5.324097 15 H 7.058868 5.918614 4.784666 4.929417 4.136869 16 H 8.287941 7.072939 5.915387 6.077289 5.151946 17 H 8.546020 7.635311 6.287456 5.830080 4.516899 18 H 6.857629 6.181006 4.827911 4.040973 2.662991 19 H 4.880113 4.584929 3.393286 2.141695 1.087756 20 H 2.553957 2.747113 2.168714 1.084147 2.146035 21 H 1.091644 2.013094 3.265256 3.904693 5.291308 22 H 1.098245 2.089107 2.717875 2.826878 4.160864 23 H 1.098311 2.089341 2.722365 2.831010 4.165502 6 7 8 9 10 6 C 0.000000 7 C 1.410278 0.000000 8 C 2.441109 1.388006 0.000000 9 H 3.428995 2.159457 1.085755 0.000000 10 H 2.163847 1.084647 2.133662 2.471563 0.000000 11 C 1.473005 2.545083 3.812198 4.701169 2.784548 12 C 2.549238 3.177232 4.542513 5.258095 2.978548 13 C 3.220171 3.260347 4.523999 4.991879 2.718135 14 H 4.135288 4.275814 5.488175 5.940225 3.772985 15 H 2.921562 2.697712 3.784156 4.197739 2.255758 16 H 3.769947 3.527932 4.757680 5.050826 2.698687 17 H 3.480860 4.225916 5.596061 6.322083 3.999996 18 H 2.160004 3.418628 4.567715 5.524042 3.765644 19 H 2.152789 3.389214 3.860931 4.946282 4.295867 20 H 3.421568 3.874327 3.410386 4.299408 4.957996 21 H 6.057487 5.630043 4.357696 4.413980 6.491065 22 H 5.134255 5.045308 4.025329 4.455558 6.036133 23 H 5.145534 5.047717 4.024409 4.443668 6.023939 11 12 13 14 15 11 C 0.000000 12 C 1.344670 0.000000 13 C 2.567080 1.503498 0.000000 14 H 3.349159 2.145227 1.097031 0.000000 15 H 2.779533 2.169763 1.093693 1.773122 0.000000 16 H 3.188804 2.168174 1.099952 1.759519 1.771340 17 H 2.073404 1.089966 2.198687 2.435259 3.087096 18 H 1.090569 2.074723 3.505039 4.154244 3.832590 19 H 2.667544 3.934372 4.962581 5.656125 4.744471 20 H 4.625456 5.846060 6.491027 7.281645 5.922891 21 H 7.513179 8.534779 8.694170 9.543698 7.854200 22 H 6.507132 7.559405 7.835631 8.588854 7.020518 23 H 6.517278 7.693584 8.143134 9.035846 7.463642 16 17 18 19 20 16 H 0.000000 17 H 2.700579 0.000000 18 H 4.097824 2.315543 0.000000 19 H 5.691462 4.520002 2.436629 0.000000 20 H 7.111361 6.653318 4.707347 2.449566 0.000000 21 H 9.075888 9.523831 7.901168 5.969156 3.637947 22 H 8.403378 8.495651 6.821727 4.677093 2.350218 23 H 8.565495 8.587168 6.703856 4.680243 2.349130 21 22 23 21 H 0.000000 22 H 1.785585 0.000000 23 H 1.785456 1.789205 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.045263 0.119525 0.284851 2 8 0 -2.990662 -0.785614 0.003354 3 6 0 -1.717557 -0.294977 -0.056439 4 6 0 -1.367850 1.047094 0.133638 5 6 0 -0.028683 1.427138 0.044539 6 6 0 0.996814 0.504288 -0.214718 7 6 0 0.613409 -0.836172 -0.426973 8 6 0 -0.714733 -1.231296 -0.346496 9 1 0 -1.004570 -2.263414 -0.518518 10 1 0 1.362576 -1.574221 -0.692474 11 6 0 2.387419 0.983786 -0.292466 12 6 0 3.531252 0.343698 0.007651 13 6 0 3.712289 -1.040698 0.565485 14 1 0 4.512163 -1.044594 1.316261 15 1 0 2.802117 -1.421420 1.037502 16 1 0 4.011651 -1.759173 -0.211735 17 1 0 4.453900 0.904064 -0.143130 18 1 0 2.481532 2.020550 -0.617433 19 1 0 0.228474 2.473690 0.192230 20 1 0 -2.121046 1.797767 0.344728 21 1 0 -4.959241 -0.477387 0.290126 22 1 0 -3.918384 0.596068 1.266151 23 1 0 -4.126460 0.898684 -0.484958 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3644810 0.5288885 0.4710176 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.3039011964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 189 RedAO= T EigKep= 4.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-13362/233378/Gau-6801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000001 -0.000012 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -463.486425221 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001018 0.000004845 0.000004334 2 8 -0.000004222 0.000000244 -0.000004986 3 6 0.000013954 0.000002085 -0.000007271 4 6 -0.000008213 0.000003209 -0.000001877 5 6 0.000000041 0.000003571 0.000007210 6 6 0.000027418 0.000004759 -0.000003538 7 6 -0.000018454 0.000002837 -0.000000190 8 6 0.000005977 -0.000003899 0.000009778 9 1 -0.000000757 -0.000002725 -0.000003174 10 1 0.000002192 -0.000007806 -0.000000243 11 6 -0.000017079 -0.000006801 0.000000176 12 6 -0.000014910 -0.000005825 0.000002662 13 6 0.000011426 -0.000000599 -0.000005571 14 1 -0.000002626 -0.000006500 0.000005254 15 1 -0.000004596 -0.000005936 0.000002097 16 1 -0.000005681 -0.000003694 0.000001289 17 1 0.000001861 -0.000000187 -0.000005315 18 1 0.000005449 0.000006478 0.000004808 19 1 0.000000780 0.000002386 0.000000213 20 1 0.000001647 0.000002780 0.000000142 21 1 0.000001383 0.000003005 -0.000002323 22 1 0.000001422 0.000003982 -0.000000504 23 1 0.000001969 0.000003791 -0.000002972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027418 RMS 0.000006597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016355 RMS 0.000003493 Search for a local minimum. Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -6.65D-08 DEPred=-5.35D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.61D-03 DXMaxT set to 1.04D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.01167 0.01447 0.01596 0.01761 Eigenvalues --- 0.02021 0.02055 0.02083 0.02098 0.02107 Eigenvalues --- 0.02131 0.02140 0.02150 0.02177 0.02464 Eigenvalues --- 0.03233 0.06938 0.07209 0.10024 0.10642 Eigenvalues --- 0.14547 0.15940 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16038 Eigenvalues --- 0.16067 0.16346 0.21248 0.21993 0.22931 Eigenvalues --- 0.23743 0.24209 0.24987 0.25006 0.31354 Eigenvalues --- 0.32585 0.33754 0.33876 0.33882 0.34220 Eigenvalues --- 0.34401 0.34626 0.34767 0.34914 0.35075 Eigenvalues --- 0.35305 0.35482 0.35497 0.37935 0.41598 Eigenvalues --- 0.42573 0.42852 0.44830 0.45079 0.45816 Eigenvalues --- 0.47411 0.51834 0.65849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.79029599D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09826 -0.03175 -0.10375 0.03724 Iteration 1 RMS(Cart)= 0.00014636 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67962 0.00000 0.00000 -0.00001 -0.00001 2.67961 R2 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R3 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R4 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 R5 2.58077 0.00000 0.00001 0.00001 0.00001 2.58078 R6 2.64533 -0.00001 -0.00001 -0.00001 -0.00002 2.64531 R7 2.64999 0.00001 0.00001 0.00001 0.00001 2.65000 R8 2.63598 0.00000 0.00000 0.00001 0.00001 2.63599 R9 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R10 2.65270 0.00000 -0.00001 0.00000 -0.00001 2.65269 R11 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R12 2.66504 0.00001 0.00001 0.00002 0.00003 2.66507 R13 2.78358 -0.00002 -0.00004 -0.00002 -0.00006 2.78352 R14 2.62295 -0.00001 0.00000 -0.00002 -0.00002 2.62293 R15 2.04969 0.00000 0.00000 0.00001 0.00000 2.04969 R16 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R17 2.54106 -0.00001 0.00000 -0.00001 0.00000 2.54105 R18 2.06088 0.00000 -0.00001 0.00001 0.00000 2.06088 R19 2.84120 -0.00001 -0.00001 -0.00002 -0.00003 2.84117 R20 2.05974 0.00000 0.00000 0.00001 0.00000 2.05974 R21 2.07309 0.00000 0.00000 0.00000 0.00000 2.07309 R22 2.06678 0.00000 0.00000 0.00001 0.00001 2.06679 R23 2.07861 0.00000 0.00001 -0.00001 0.00000 2.07861 A1 1.84898 0.00000 0.00000 0.00000 0.00001 1.84899 A2 1.94812 0.00000 0.00000 0.00001 0.00001 1.94813 A3 1.94838 0.00000 0.00000 0.00000 0.00000 1.94839 A4 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A5 1.90646 0.00000 0.00000 -0.00001 -0.00001 1.90646 A6 1.90391 0.00000 0.00000 0.00000 -0.00001 1.90390 A7 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 A8 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A9 2.02175 0.00000 0.00000 -0.00001 -0.00002 2.02173 A10 2.08240 0.00000 0.00001 0.00000 0.00001 2.08241 A11 2.08561 0.00000 0.00000 -0.00001 -0.00001 2.08560 A12 2.11380 0.00000 0.00000 0.00000 0.00000 2.11381 A13 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A14 2.13416 0.00000 -0.00001 0.00001 0.00000 2.13417 A15 2.07194 0.00000 0.00000 0.00000 0.00000 2.07193 A16 2.07703 0.00000 0.00001 -0.00001 0.00000 2.07703 A17 2.04211 0.00000 0.00001 -0.00001 0.00000 2.04211 A18 2.07764 0.00001 0.00001 0.00003 0.00004 2.07768 A19 2.16292 -0.00001 -0.00002 -0.00002 -0.00004 2.16288 A20 2.11998 0.00000 -0.00001 0.00001 0.00000 2.11998 A21 2.08958 0.00000 -0.00001 -0.00002 -0.00002 2.08956 A22 2.07305 0.00000 0.00001 0.00001 0.00002 2.07307 A23 2.10157 0.00000 0.00000 0.00000 0.00000 2.10156 A24 2.06756 0.00000 0.00000 -0.00001 -0.00001 2.06755 A25 2.11397 0.00000 0.00000 0.00001 0.00002 2.11398 A26 2.26052 0.00000 -0.00004 0.00002 -0.00002 2.26050 A27 1.98959 0.00001 0.00005 0.00003 0.00007 1.98966 A28 2.03268 -0.00001 -0.00002 -0.00004 -0.00006 2.03262 A29 2.24407 0.00001 0.00001 0.00001 0.00002 2.24408 A30 2.03137 -0.00001 -0.00004 -0.00002 -0.00006 2.03130 A31 2.00731 0.00000 0.00003 0.00001 0.00004 2.00735 A32 1.92302 0.00000 -0.00002 0.00003 0.00001 1.92303 A33 1.96108 0.00000 -0.00002 0.00000 -0.00002 1.96106 A34 1.95201 0.00000 0.00005 0.00000 0.00004 1.95206 A35 1.88618 0.00000 0.00003 0.00000 0.00003 1.88621 A36 1.85752 0.00000 -0.00002 0.00000 -0.00001 1.85751 A37 1.87975 0.00000 -0.00002 -0.00003 -0.00005 1.87970 D1 -3.13635 0.00000 0.00000 0.00005 0.00005 -3.13630 D2 -1.06264 0.00000 0.00000 0.00006 0.00006 -1.06259 D3 1.07333 0.00000 0.00000 0.00006 0.00006 1.07339 D4 -0.00598 0.00000 -0.00003 -0.00001 -0.00004 -0.00602 D5 -3.13461 0.00000 -0.00002 -0.00002 -0.00004 -3.13465 D6 -3.13923 0.00000 -0.00001 -0.00004 -0.00005 -3.13928 D7 -0.00246 0.00000 0.00000 -0.00006 -0.00006 -0.00253 D8 -0.01102 0.00000 -0.00002 -0.00003 -0.00005 -0.01107 D9 3.12575 0.00000 -0.00001 -0.00005 -0.00007 3.12568 D10 -3.13887 0.00000 0.00002 0.00002 0.00005 -3.13882 D11 0.01697 0.00000 0.00004 -0.00001 0.00004 0.01701 D12 0.01493 0.00000 0.00003 0.00001 0.00005 0.01497 D13 -3.11242 0.00000 0.00005 -0.00001 0.00004 -3.11238 D14 -0.01431 0.00000 -0.00003 0.00006 0.00002 -0.01429 D15 3.13921 0.00000 0.00001 -0.00003 -0.00002 3.13919 D16 3.13202 0.00000 -0.00004 0.00008 0.00004 3.13206 D17 0.00236 0.00000 0.00000 -0.00001 -0.00001 0.00235 D18 0.03434 0.00000 0.00007 -0.00006 0.00001 0.03435 D19 -3.14051 0.00000 0.00005 -0.00001 0.00004 -3.14047 D20 -3.11921 0.00000 0.00003 0.00002 0.00005 -3.11916 D21 -0.01088 0.00000 0.00001 0.00008 0.00009 -0.01079 D22 -0.03016 0.00000 -0.00005 0.00004 -0.00001 -0.03017 D23 3.07456 0.00000 -0.00014 0.00005 -0.00009 3.07447 D24 -3.13671 0.00000 -0.00004 -0.00002 -0.00005 -3.13676 D25 -0.03199 0.00000 -0.00012 -0.00001 -0.00013 -0.03212 D26 2.61855 0.00000 -0.00013 0.00002 -0.00011 2.61844 D27 -0.49116 0.00000 0.00000 0.00004 0.00004 -0.49112 D28 -0.55876 0.00000 -0.00015 0.00008 -0.00007 -0.55883 D29 2.61472 0.00000 -0.00002 0.00010 0.00008 2.61480 D30 0.00628 0.00000 0.00001 -0.00002 -0.00002 0.00626 D31 3.13324 0.00000 -0.00001 0.00001 -0.00001 3.13323 D32 -3.09878 0.00000 0.00009 -0.00003 0.00007 -3.09872 D33 0.02818 0.00000 0.00007 0.00000 0.00008 0.02825 D34 -0.04710 0.00000 0.00001 -0.00007 -0.00005 -0.04715 D35 3.12814 0.00000 0.00005 0.00010 0.00015 3.12829 D36 3.06195 -0.00001 -0.00012 -0.00008 -0.00020 3.06175 D37 -0.04600 0.00000 -0.00008 0.00009 0.00000 -0.04599 D38 -2.43803 0.00000 0.00012 -0.00021 -0.00009 -2.43812 D39 -0.33374 0.00000 0.00013 -0.00018 -0.00005 -0.33379 D40 1.78287 0.00000 0.00012 -0.00023 -0.00010 1.78277 D41 0.67030 0.00000 0.00009 -0.00037 -0.00029 0.67001 D42 2.77459 0.00000 0.00009 -0.00035 -0.00025 2.77434 D43 -1.39198 0.00000 0.00009 -0.00040 -0.00031 -1.39229 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-4.757617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.418 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3657 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3949 -DE/DX = 0.0 ! ! R9 R(4,20) 1.0841 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4037 -DE/DX = 0.0 ! ! R11 R(5,19) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4103 -DE/DX = 0.0 ! ! R13 R(6,11) 1.473 -DE/DX = 0.0 ! ! R14 R(7,8) 1.388 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0846 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3447 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0906 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5035 -DE/DX = 0.0 ! ! R20 R(12,17) 1.09 -DE/DX = 0.0 ! ! R21 R(13,14) 1.097 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0937 -DE/DX = 0.0 ! ! R23 R(13,16) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,21) 105.9387 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.6191 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.6342 -DE/DX = 0.0 ! ! A4 A(21,1,22) 109.2489 -DE/DX = 0.0 ! ! A5 A(21,1,23) 109.2323 -DE/DX = 0.0 ! ! A6 A(22,1,23) 109.0858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2083 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8458 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8376 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.3125 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4965 -DE/DX = 0.0 ! ! A12 A(3,4,20) 121.1119 -DE/DX = 0.0 ! ! A13 A(5,4,20) 119.391 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.2785 -DE/DX = 0.0 ! ! A15 A(4,5,19) 118.7131 -DE/DX = 0.0 ! ! A16 A(6,5,19) 119.0049 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.0044 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.0399 -DE/DX = 0.0 ! ! A19 A(7,6,11) 123.926 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.4659 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.7243 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7769 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.4109 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4626 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1214 -DE/DX = 0.0 ! ! A26 A(6,11,12) 129.5181 -DE/DX = 0.0 ! ! A27 A(6,11,18) 113.9953 -DE/DX = 0.0 ! ! A28 A(12,11,18) 116.4637 -DE/DX = 0.0 ! ! A29 A(11,12,13) 128.5755 -DE/DX = 0.0 ! ! A30 A(11,12,17) 116.3888 -DE/DX = 0.0 ! ! A31 A(13,12,17) 115.0107 -DE/DX = 0.0 ! ! A32 A(12,13,14) 110.1807 -DE/DX = 0.0 ! ! A33 A(12,13,15) 112.3617 -DE/DX = 0.0 ! ! A34 A(12,13,16) 111.8422 -DE/DX = 0.0 ! ! A35 A(14,13,15) 108.0701 -DE/DX = 0.0 ! ! A36 A(14,13,16) 106.4283 -DE/DX = 0.0 ! ! A37 A(15,13,16) 107.7019 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -179.6997 -DE/DX = 0.0 ! ! D2 D(22,1,2,3) -60.885 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 61.4973 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.3427 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.5999 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.8645 -DE/DX = 0.0 ! ! D7 D(2,3,4,20) -0.141 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.6311 -DE/DX = 0.0 ! ! D9 D(8,3,4,20) 179.0923 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.8438 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.9725 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.8553 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.3284 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.8202 -DE/DX = 0.0 ! ! D15 D(3,4,5,19) 179.8634 -DE/DX = 0.0 ! ! D16 D(20,4,5,6) 179.4516 -DE/DX = 0.0 ! ! D17 D(20,4,5,19) 0.1352 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.9678 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.938 -DE/DX = 0.0 ! ! D20 D(19,5,6,7) -178.7177 -DE/DX = 0.0 ! ! D21 D(19,5,6,11) -0.6234 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -1.7282 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 176.1592 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.7202 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -1.8328 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 150.0316 -DE/DX = 0.0 ! ! D27 D(5,6,11,18) -28.1412 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -32.0148 -DE/DX = 0.0 ! ! D29 D(7,6,11,18) 149.8124 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.3597 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 179.5214 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -177.5472 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 1.6145 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) -2.6985 -DE/DX = 0.0 ! ! D35 D(6,11,12,17) 179.2292 -DE/DX = 0.0 ! ! D36 D(18,11,12,13) 175.4368 -DE/DX = 0.0 ! ! D37 D(18,11,12,17) -2.6354 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -139.6889 -DE/DX = 0.0 ! ! D39 D(11,12,13,15) -19.1219 -DE/DX = 0.0 ! ! D40 D(11,12,13,16) 102.1509 -DE/DX = 0.0 ! ! D41 D(17,12,13,14) 38.4055 -DE/DX = 0.0 ! ! D42 D(17,12,13,15) 158.9725 -DE/DX = 0.0 ! ! D43 D(17,12,13,16) -79.7547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013365 0.129355 0.025173 2 8 0 0.011350 -0.021453 1.435121 3 6 0 1.213235 -0.049881 2.083010 4 6 0 2.461520 0.052461 1.457799 5 6 0 3.622235 0.007226 2.230092 6 6 0 3.588332 -0.121644 3.627502 7 6 0 2.318705 -0.248038 4.228298 8 6 0 1.153584 -0.209588 3.474922 9 1 0 0.179314 -0.315164 3.942376 10 1 0 2.243800 -0.412885 5.297724 11 6 0 4.858168 -0.160616 4.372982 12 6 0 5.128927 0.251446 5.623994 13 6 0 4.213524 0.926011 6.607612 14 1 0 4.751468 1.717501 7.143930 15 1 0 3.341918 1.375981 6.123884 16 1 0 3.847108 0.225590 7.372494 17 1 0 6.152282 0.107712 5.970565 18 1 0 5.696081 -0.560830 3.801078 19 1 0 4.585477 0.085651 1.730865 20 1 0 2.542034 0.161932 0.382202 21 1 0 -1.035457 0.131621 -0.277569 22 1 0 0.480314 1.075414 -0.279909 23 1 0 0.531151 -0.702902 -0.470340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417992 0.000000 3 C 2.388830 1.365685 0.000000 4 C 2.837568 2.451389 1.399849 0.000000 5 C 4.230901 3.697470 2.414161 1.394898 0.000000 6 C 5.081354 4.196590 2.834023 2.451046 1.403749 7 C 4.808667 3.630023 2.421485 2.790405 2.399412 8 C 3.649075 2.345395 1.402313 2.418295 2.773238 9 H 3.945835 2.529981 2.143971 3.393632 3.858699 10 H 5.750536 4.478477 3.395324 3.874142 3.389240 11 C 6.516106 5.669395 4.306015 3.779896 2.479452 12 C 7.584898 6.618967 5.287912 4.950943 3.721336 13 C 7.848853 6.731316 5.515988 5.509372 4.511815 14 H 8.697616 7.621232 6.423055 6.352031 5.324097 15 H 7.058868 5.918614 4.784666 4.929417 4.136869 16 H 8.287941 7.072939 5.915387 6.077289 5.151946 17 H 8.546020 7.635311 6.287456 5.830080 4.516899 18 H 6.857629 6.181006 4.827911 4.040973 2.662991 19 H 4.880113 4.584929 3.393286 2.141695 1.087756 20 H 2.553957 2.747113 2.168714 1.084147 2.146035 21 H 1.091644 2.013094 3.265256 3.904693 5.291308 22 H 1.098245 2.089107 2.717875 2.826878 4.160864 23 H 1.098311 2.089341 2.722365 2.831010 4.165502 6 7 8 9 10 6 C 0.000000 7 C 1.410278 0.000000 8 C 2.441109 1.388006 0.000000 9 H 3.428995 2.159457 1.085755 0.000000 10 H 2.163847 1.084647 2.133662 2.471563 0.000000 11 C 1.473005 2.545083 3.812198 4.701169 2.784548 12 C 2.549238 3.177232 4.542513 5.258095 2.978548 13 C 3.220171 3.260347 4.523999 4.991879 2.718135 14 H 4.135288 4.275814 5.488175 5.940225 3.772985 15 H 2.921562 2.697712 3.784156 4.197739 2.255758 16 H 3.769947 3.527932 4.757680 5.050826 2.698687 17 H 3.480860 4.225916 5.596061 6.322083 3.999996 18 H 2.160004 3.418628 4.567715 5.524042 3.765644 19 H 2.152789 3.389214 3.860931 4.946282 4.295867 20 H 3.421568 3.874327 3.410386 4.299408 4.957996 21 H 6.057487 5.630043 4.357696 4.413980 6.491065 22 H 5.134255 5.045308 4.025329 4.455558 6.036133 23 H 5.145534 5.047717 4.024409 4.443668 6.023939 11 12 13 14 15 11 C 0.000000 12 C 1.344670 0.000000 13 C 2.567080 1.503498 0.000000 14 H 3.349159 2.145227 1.097031 0.000000 15 H 2.779533 2.169763 1.093693 1.773122 0.000000 16 H 3.188804 2.168174 1.099952 1.759519 1.771340 17 H 2.073404 1.089966 2.198687 2.435259 3.087096 18 H 1.090569 2.074723 3.505039 4.154244 3.832590 19 H 2.667544 3.934372 4.962581 5.656125 4.744471 20 H 4.625456 5.846060 6.491027 7.281645 5.922891 21 H 7.513179 8.534779 8.694170 9.543698 7.854200 22 H 6.507132 7.559405 7.835631 8.588854 7.020518 23 H 6.517278 7.693584 8.143134 9.035846 7.463642 16 17 18 19 20 16 H 0.000000 17 H 2.700579 0.000000 18 H 4.097824 2.315543 0.000000 19 H 5.691462 4.520002 2.436629 0.000000 20 H 7.111361 6.653318 4.707347 2.449566 0.000000 21 H 9.075888 9.523831 7.901168 5.969156 3.637947 22 H 8.403378 8.495651 6.821727 4.677093 2.350218 23 H 8.565495 8.587168 6.703856 4.680243 2.349130 21 22 23 21 H 0.000000 22 H 1.785585 0.000000 23 H 1.785456 1.789205 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.045263 0.119525 0.284851 2 8 0 -2.990662 -0.785614 0.003354 3 6 0 -1.717557 -0.294977 -0.056439 4 6 0 -1.367850 1.047094 0.133638 5 6 0 -0.028683 1.427138 0.044539 6 6 0 0.996814 0.504288 -0.214718 7 6 0 0.613409 -0.836172 -0.426973 8 6 0 -0.714733 -1.231296 -0.346496 9 1 0 -1.004570 -2.263414 -0.518518 10 1 0 1.362576 -1.574221 -0.692474 11 6 0 2.387419 0.983786 -0.292466 12 6 0 3.531252 0.343698 0.007651 13 6 0 3.712289 -1.040698 0.565485 14 1 0 4.512163 -1.044594 1.316261 15 1 0 2.802117 -1.421420 1.037502 16 1 0 4.011651 -1.759173 -0.211735 17 1 0 4.453900 0.904064 -0.143130 18 1 0 2.481532 2.020550 -0.617433 19 1 0 0.228474 2.473690 0.192230 20 1 0 -2.121046 1.797767 0.344728 21 1 0 -4.959241 -0.477387 0.290126 22 1 0 -3.918384 0.596068 1.266151 23 1 0 -4.126460 0.898684 -0.484958 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3644810 0.5288885 0.4710176 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17652 -10.24409 -10.24064 -10.18745 -10.18676 Alpha occ. eigenvalues -- -10.18550 -10.18524 -10.18261 -10.18098 -10.17942 Alpha occ. eigenvalues -- -10.17741 -1.06210 -0.84978 -0.78920 -0.75126 Alpha occ. eigenvalues -- -0.73870 -0.70565 -0.66792 -0.60691 -0.59195 Alpha occ. eigenvalues -- -0.54351 -0.52400 -0.48552 -0.46721 -0.46065 Alpha occ. eigenvalues -- -0.44998 -0.43808 -0.41762 -0.41061 -0.40320 Alpha occ. eigenvalues -- -0.38473 -0.37493 -0.37102 -0.34982 -0.33082 Alpha occ. eigenvalues -- -0.32296 -0.31928 -0.25952 -0.24702 -0.19949 Alpha virt. eigenvalues -- -0.01088 0.00270 0.06573 0.09190 0.10536 Alpha virt. eigenvalues -- 0.11794 0.12627 0.14224 0.15212 0.15852 Alpha virt. eigenvalues -- 0.16500 0.16865 0.18161 0.18674 0.19494 Alpha virt. eigenvalues -- 0.20151 0.22010 0.24310 0.25529 0.28939 Alpha virt. eigenvalues -- 0.32516 0.34356 0.36085 0.37901 0.42559 Alpha virt. eigenvalues -- 0.47122 0.49914 0.50751 0.52563 0.53738 Alpha virt. eigenvalues -- 0.54822 0.55214 0.56542 0.57929 0.59257 Alpha virt. eigenvalues -- 0.59968 0.60637 0.61036 0.61532 0.62967 Alpha virt. eigenvalues -- 0.63296 0.64654 0.66324 0.68419 0.70316 Alpha virt. eigenvalues -- 0.73501 0.73727 0.74396 0.78313 0.80493 Alpha virt. eigenvalues -- 0.82477 0.84155 0.84528 0.85771 0.86288 Alpha virt. eigenvalues -- 0.87566 0.88628 0.89387 0.90134 0.92614 Alpha virt. eigenvalues -- 0.93467 0.94573 0.95988 0.97848 0.98895 Alpha virt. eigenvalues -- 1.00288 1.02123 1.04838 1.05171 1.07333 Alpha virt. eigenvalues -- 1.11258 1.16352 1.18174 1.18816 1.22835 Alpha virt. eigenvalues -- 1.23807 1.27117 1.30684 1.36118 1.37744 Alpha virt. eigenvalues -- 1.40946 1.44615 1.46016 1.46301 1.49042 Alpha virt. eigenvalues -- 1.51199 1.52650 1.53460 1.54292 1.59496 Alpha virt. eigenvalues -- 1.68917 1.75651 1.77951 1.82010 1.83916 Alpha virt. eigenvalues -- 1.84220 1.88760 1.90092 1.90686 1.96272 Alpha virt. eigenvalues -- 1.97934 1.99056 2.00287 2.01794 2.05360 Alpha virt. eigenvalues -- 2.07385 2.08777 2.10481 2.11174 2.14692 Alpha virt. eigenvalues -- 2.15404 2.20163 2.23952 2.25384 2.26256 Alpha virt. eigenvalues -- 2.30020 2.31915 2.34768 2.35657 2.37690 Alpha virt. eigenvalues -- 2.40649 2.48162 2.52224 2.54282 2.55779 Alpha virt. eigenvalues -- 2.62939 2.64378 2.67047 2.68709 2.74453 Alpha virt. eigenvalues -- 2.77821 2.78430 2.87359 2.95671 2.99439 Alpha virt. eigenvalues -- 3.10484 3.21121 3.43607 4.05400 4.09146 Alpha virt. eigenvalues -- 4.12025 4.13789 4.20083 4.25772 4.31386 Alpha virt. eigenvalues -- 4.35689 4.40729 4.54485 4.77610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893346 0.249353 -0.043266 -0.006646 0.000333 -0.000004 2 O 0.249353 8.198943 0.278720 -0.061673 0.003977 0.000145 3 C -0.043266 0.278720 4.509891 0.469374 0.000547 -0.031906 4 C -0.006646 -0.061673 0.469374 5.126559 0.459828 -0.016391 5 C 0.000333 0.003977 0.000547 0.459828 5.030374 0.517492 6 C -0.000004 0.000145 -0.031906 -0.016391 0.517492 4.638476 7 C -0.000128 0.003195 -0.015868 -0.047845 -0.039067 0.520776 8 C 0.004192 -0.053828 0.538949 -0.063240 -0.046430 -0.021031 9 H -0.000218 0.000029 -0.036546 0.007488 0.000200 0.003645 10 H 0.000003 -0.000059 0.004267 0.000227 0.006493 -0.040621 11 C 0.000000 0.000000 0.000191 0.007355 -0.047338 0.391959 12 C 0.000000 0.000000 0.000023 -0.000255 0.004976 -0.029161 13 C 0.000000 0.000000 -0.000004 0.000013 0.000015 -0.016281 14 H 0.000000 0.000000 0.000000 0.000000 0.000005 0.000239 15 H 0.000000 0.000000 -0.000016 -0.000016 -0.000097 0.003697 16 H 0.000000 0.000000 0.000001 0.000000 0.000007 0.001136 17 H 0.000000 0.000000 0.000000 0.000003 -0.000174 0.005224 18 H 0.000000 0.000000 -0.000007 0.000257 -0.008133 -0.050285 19 H -0.000008 -0.000051 0.003323 -0.042803 0.351840 -0.043608 20 H 0.006101 -0.007740 -0.046062 0.352225 -0.036634 0.003263 21 H 0.386368 -0.033634 0.003190 0.000223 0.000002 0.000000 22 H 0.362531 -0.035547 -0.004314 0.004820 -0.000163 -0.000002 23 H 0.362467 -0.035593 -0.004322 0.004639 -0.000176 -0.000004 7 8 9 10 11 12 1 C -0.000128 0.004192 -0.000218 0.000003 0.000000 0.000000 2 O 0.003195 -0.053828 0.000029 -0.000059 0.000000 0.000000 3 C -0.015868 0.538949 -0.036546 0.004267 0.000191 0.000023 4 C -0.047845 -0.063240 0.007488 0.000227 0.007355 -0.000255 5 C -0.039067 -0.046430 0.000200 0.006493 -0.047338 0.004976 6 C 0.520776 -0.021031 0.003645 -0.040621 0.391959 -0.029161 7 C 5.004278 0.503584 -0.039697 0.354860 -0.055338 -0.011619 8 C 0.503584 5.002082 0.343952 -0.044763 0.007093 0.000168 9 H -0.039697 0.343952 0.590749 -0.006218 -0.000144 -0.000001 10 H 0.354860 -0.044763 -0.006218 0.593529 -0.008700 0.001705 11 C -0.055338 0.007093 -0.000144 -0.008700 4.968075 0.645510 12 C -0.011619 0.000168 -0.000001 0.001705 0.645510 4.892833 13 C -0.001308 -0.000109 0.000001 0.000909 -0.037107 0.374724 14 H 0.000254 0.000000 0.000000 0.000106 0.002016 -0.028030 15 H 0.005598 0.000368 -0.000011 -0.000092 -0.006300 -0.033327 16 H -0.001415 -0.000043 0.000000 0.001441 -0.002711 -0.030339 17 H -0.000016 0.000003 0.000000 -0.000066 -0.024049 0.358276 18 H 0.005138 -0.000147 0.000003 -0.000050 0.353138 -0.045880 19 H 0.006369 0.000504 0.000017 -0.000196 -0.008960 0.000338 20 H 0.000658 0.004556 -0.000170 0.000016 -0.000159 0.000001 21 H 0.000004 -0.000108 -0.000029 0.000000 0.000000 0.000000 22 H -0.000002 0.000053 0.000030 0.000000 0.000000 0.000000 23 H 0.000000 0.000029 0.000029 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000004 0.000000 -0.000016 0.000001 0.000000 -0.000007 4 C 0.000013 0.000000 -0.000016 0.000000 0.000003 0.000257 5 C 0.000015 0.000005 -0.000097 0.000007 -0.000174 -0.008133 6 C -0.016281 0.000239 0.003697 0.001136 0.005224 -0.050285 7 C -0.001308 0.000254 0.005598 -0.001415 -0.000016 0.005138 8 C -0.000109 0.000000 0.000368 -0.000043 0.000003 -0.000147 9 H 0.000001 0.000000 -0.000011 0.000000 0.000000 0.000003 10 H 0.000909 0.000106 -0.000092 0.001441 -0.000066 -0.000050 11 C -0.037107 0.002016 -0.006300 -0.002711 -0.024049 0.353138 12 C 0.374724 -0.028030 -0.033327 -0.030339 0.358276 -0.045880 13 C 5.124340 0.366600 0.370580 0.366865 -0.061838 0.006596 14 H 0.366600 0.573063 -0.026171 -0.035167 -0.004178 -0.000164 15 H 0.370580 -0.026171 0.548788 -0.031998 0.004595 0.000046 16 H 0.366865 -0.035167 -0.031998 0.574361 0.001376 -0.000181 17 H -0.061838 -0.004178 0.004595 0.001376 0.608837 -0.010763 18 H 0.006596 -0.000164 0.000046 -0.000181 -0.010763 0.622172 19 H 0.000005 0.000000 -0.000005 0.000000 -0.000021 0.005876 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.000008 0.006101 0.386368 0.362531 0.362467 2 O -0.000051 -0.007740 -0.033634 -0.035547 -0.035593 3 C 0.003323 -0.046062 0.003190 -0.004314 -0.004322 4 C -0.042803 0.352225 0.000223 0.004820 0.004639 5 C 0.351840 -0.036634 0.000002 -0.000163 -0.000176 6 C -0.043608 0.003263 0.000000 -0.000002 -0.000004 7 C 0.006369 0.000658 0.000004 -0.000002 0.000000 8 C 0.000504 0.004556 -0.000108 0.000053 0.000029 9 H 0.000017 -0.000170 -0.000029 0.000030 0.000029 10 H -0.000196 0.000016 0.000000 0.000000 0.000000 11 C -0.008960 -0.000159 0.000000 0.000000 0.000000 12 C 0.000338 0.000001 0.000000 0.000000 0.000000 13 C 0.000005 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000005 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000021 0.000000 0.000000 0.000000 0.000000 18 H 0.005876 -0.000006 0.000000 0.000000 0.000000 19 H 0.605668 -0.005763 0.000000 0.000001 0.000004 20 H -0.005763 0.595947 -0.000106 0.001673 0.001942 21 H 0.000000 -0.000106 0.538596 -0.031898 -0.031979 22 H 0.000001 0.001673 -0.031898 0.600821 -0.049835 23 H 0.000004 0.001942 -0.031979 -0.049835 0.601145 Mulliken charges: 1 1 C -0.214427 2 O -0.506238 3 C 0.373835 4 C -0.194140 5 C -0.197879 6 C 0.163244 7 C -0.192413 8 C -0.175834 9 H 0.136891 10 H 0.137209 11 C -0.184531 12 C -0.099940 13 C -0.494001 14 H 0.151427 15 H 0.164362 16 H 0.156667 17 H 0.122794 18 H 0.122391 19 H 0.127470 20 H 0.130258 21 H 0.169371 22 H 0.151832 23 H 0.151652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258428 2 O -0.506238 3 C 0.373835 4 C -0.063882 5 C -0.070409 6 C 0.163244 7 C -0.055204 8 C -0.038943 11 C -0.062140 12 C 0.022854 13 C -0.021545 Electronic spatial extent (au): = 2384.4535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9043 Y= 0.7686 Z= 0.3385 Tot= 1.2341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3240 YY= -62.1746 ZZ= -68.4763 XY= -4.3975 XZ= -1.3693 YZ= 0.5572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3343 YY= -0.5163 ZZ= -6.8180 XY= -4.3975 XZ= -1.3693 YZ= 0.5572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.3542 YYY= -0.4018 ZZZ= 2.7338 XYY= -0.9742 XXY= 7.9636 XXZ= 7.4922 XZZ= -7.1577 YZZ= -2.6527 YYZ= -2.0119 XYZ= -1.8243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2316.7144 YYYY= -431.6646 ZZZZ= -124.2702 XXXY= -22.0540 XXXZ= -12.4608 YYYX= 9.3901 YYYZ= 5.8200 ZZZX= 1.1021 ZZZY= -0.6348 XXYY= -508.0947 XXZZ= -463.2552 YYZZ= -99.3058 XXYZ= -3.6263 YYXZ= -6.3915 ZZXY= -1.9853 N-N= 5.623039011964D+02 E-N=-2.200151482755D+03 KE= 4.590240121828D+02 B after Tr= -0.004423 0.033778 -0.010041 Rot= 0.999997 0.002461 -0.000143 0.000746 Ang= 0.30 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,7,A9,8,D8,0 C,11,B11,6,A10,7,D9,0 C,12,B12,11,A11,6,D10,0 H,13,B13,12,A12,11,D11,0 H,13,B14,12,A13,11,D12,0 H,13,B15,12,A14,11,D13,0 H,12,B16,13,A15,14,D14,0 H,11,B17,6,A16,7,D15,0 H,5,B18,6,A17,7,D16,0 H,4,B19,5,A18,6,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.41799161 B2=1.36568518 B3=1.39984945 B4=1.394898 B5=1.40374904 B6=1.41027816 B7=1.40231307 B8=1.0857545 B9=1.08464677 B10=1.47300489 B11=1.34467025 B12=1.50349765 B13=1.0970312 B14=1.09369283 B15=1.09995189 B16=1.08996571 B17=1.09056923 B18=1.08775603 B19=1.08414744 B20=1.0916443 B21=1.09824496 B22=1.09831116 A1=118.20828605 A2=124.84578951 A3=119.49654704 A4=122.2785171 A5=117.00443025 A6=119.31252165 A7=118.46258474 A8=119.72433499 A9=123.92595211 A10=129.51806107 A11=128.57550355 A12=110.18069358 A13=112.36169552 A14=111.84220147 A15=115.01067734 A16=113.99525847 A17=119.0048798 A18=119.39100793 A19=105.93873516 A20=111.61907859 A21=111.63418123 D1=-0.342681 D2=-179.86445955 D3=-0.82015088 D4=1.96778917 D5=-0.63112373 D6=-178.32844386 D7=176.15916995 D8=-179.7201848 D9=-32.01476152 D10=-2.69854258 D11=-139.6888727 D12=-19.12193206 D13=102.15087786 D14=38.40553688 D15=149.81241488 D16=-178.71766934 D17=179.45162443 D18=-179.6997221 D19=-60.88495406 D20=61.4972987 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C10H12O1\BESSELMAN\04-Mar-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H12O cis-anetho le C1\\0,1\C,0.0144013558,0.1411965315,0.0240297796\O,0.0123864478,-0. 0096114814,1.433977686\C,1.2142713925,-0.0380403919,2.0818668566\C,2.4 625564242,0.0643020581,1.4566557077\C,3.6232709466,0.0190666548,2.2289 483961\C,3.589368234,-0.1098027158,3.6263583763\C,2.3197411425,-0.2361 966532,4.227154609\C,1.1546200726,-0.1977465669,3.4737783453\H,0.18034 9556,-0.3033229642,3.9412325455\H,2.2448362674,-0.4010439905,5.2965812 032\C,4.8592043838,-0.1487753344,4.3718385571\C,5.1299634014,0.2632866 198,5.6228511749\C,4.2145600857,0.9378518331,6.6064688521\H,4.75250405 96,1.7293424001,7.1427863151\H,3.3429536937,1.387822199,6.1227406479\H ,3.8481441358,0.2374307356,7.3713504125\H,6.1533181076,0.1195531715,5. 9694216373\H,5.6971166169,-0.5489887496,3.7999350983\H,4.5865131563,0. 0974920456,1.7297219048\H,2.5430698238,0.1737735057,0.3810585354\H,-1. 0344213811,0.1434617577,-0.2787127076\H,0.4813502791,1.087254603,-0.28 10518963\H,0.532187527,-0.6910606188,-0.471483013\\Version=EM64L-G09Re vD.01\State=1-A\HF=-463.4864252\RMSD=3.764e-09\RMSF=6.597e-06\Dipole=- 0.0006493,0.089138,-0.477281\Quadrupole=-1.142434,-5.15613,6.2985639,- 0.2220451,2.4193427,-0.0367268\PG=C01 [X(C10H12O1)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 19 minutes 8.5 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 4 13:16:10 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/233378/Gau-6801.chk" ----------------------- C10H12O cis-anethole C1 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0133653151,0.129355449,0.0251730367 O,0,0.0113504071,-0.0214525638,1.4351209431 C,0,1.2132353517,-0.0498814743,2.0830101137 C,0,2.4615203834,0.0524609756,1.4577989649 C,0,3.6222349058,0.0072255724,2.2300916533 C,0,3.5883321932,-0.1216437983,3.6275016335 C,0,2.3187051017,-0.2480377356,4.2282978662 C,0,1.1535840319,-0.2095876494,3.4749216025 H,0,0.1793135152,-0.3151640467,3.9423758027 H,0,2.2438002266,-0.4128850729,5.2977244604 C,0,4.858168343,-0.1606164169,4.3729818142 C,0,5.1289273607,0.2514455374,5.6239944321 C,0,4.2135240449,0.9260107506,6.6076121092 H,0,4.7514680188,1.7175013177,7.1439295723 H,0,3.3419176529,1.3759811165,6.123883905 H,0,3.8471080951,0.2255896532,7.3724936697 H,0,6.1522820668,0.1077120891,5.9705648945 H,0,5.6960805761,-0.5608298321,3.8010783554 H,0,4.5854771155,0.0856509631,1.7308651619 H,0,2.542033783,0.1619324233,0.3822017926 H,0,-1.0354574218,0.1316206753,-0.2775694505 H,0,0.4803142383,1.0754135206,-0.2799086391 H,0,0.5311514862,-0.7029017013,-0.4703397558 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.418 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0982 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3657 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3998 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3949 calculate D2E/DX2 analytically ! ! R9 R(4,20) 1.0841 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4037 calculate D2E/DX2 analytically ! ! R11 R(5,19) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4103 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.473 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.388 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0858 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3447 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0906 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5035 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.09 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.097 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.1 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 105.9387 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.6191 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 111.6342 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 109.2489 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 109.2323 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 109.0858 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2083 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.8458 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.8376 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.3125 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.4965 calculate D2E/DX2 analytically ! ! A12 A(3,4,20) 121.1119 calculate D2E/DX2 analytically ! ! A13 A(5,4,20) 119.391 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.2785 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 118.7131 calculate D2E/DX2 analytically ! ! A16 A(6,5,19) 119.0049 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.0044 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 119.0399 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 123.926 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.4659 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.7243 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 118.7769 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.4109 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.4626 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.1214 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 129.5181 calculate D2E/DX2 analytically ! ! A27 A(6,11,18) 113.9953 calculate D2E/DX2 analytically ! ! A28 A(12,11,18) 116.4637 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 128.5755 calculate D2E/DX2 analytically ! ! A30 A(11,12,17) 116.3888 calculate D2E/DX2 analytically ! ! A31 A(13,12,17) 115.0107 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 110.1807 calculate D2E/DX2 analytically ! ! A33 A(12,13,15) 112.3617 calculate D2E/DX2 analytically ! ! A34 A(12,13,16) 111.8422 calculate D2E/DX2 analytically ! ! A35 A(14,13,15) 108.0701 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 106.4283 calculate D2E/DX2 analytically ! ! A37 A(15,13,16) 107.7019 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) -179.6997 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,3) -60.885 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 61.4973 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.3427 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.5999 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.8645 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,20) -0.141 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.6311 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,20) 179.0923 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.8438 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.9725 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.8553 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -178.3284 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.8202 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,19) 179.8634 calculate D2E/DX2 analytically ! ! D16 D(20,4,5,6) 179.4516 calculate D2E/DX2 analytically ! ! D17 D(20,4,5,19) 0.1352 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 1.9678 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.938 calculate D2E/DX2 analytically ! ! D20 D(19,5,6,7) -178.7177 calculate D2E/DX2 analytically ! ! D21 D(19,5,6,11) -0.6234 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -1.7282 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 176.1592 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -179.7202 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) -1.8328 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 150.0316 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,18) -28.1412 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -32.0148 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,18) 149.8124 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.3597 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 179.5214 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) -177.5472 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 1.6145 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) -2.6985 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,17) 179.2292 calculate D2E/DX2 analytically ! ! D36 D(18,11,12,13) 175.4368 calculate D2E/DX2 analytically ! ! D37 D(18,11,12,17) -2.6354 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) -139.6889 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,15) -19.1219 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,16) 102.1509 calculate D2E/DX2 analytically ! ! D41 D(17,12,13,14) 38.4055 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,15) 158.9725 calculate D2E/DX2 analytically ! ! D43 D(17,12,13,16) -79.7547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013365 0.129355 0.025173 2 8 0 0.011350 -0.021453 1.435121 3 6 0 1.213235 -0.049881 2.083010 4 6 0 2.461520 0.052461 1.457799 5 6 0 3.622235 0.007226 2.230092 6 6 0 3.588332 -0.121644 3.627502 7 6 0 2.318705 -0.248038 4.228298 8 6 0 1.153584 -0.209588 3.474922 9 1 0 0.179314 -0.315164 3.942376 10 1 0 2.243800 -0.412885 5.297724 11 6 0 4.858168 -0.160616 4.372982 12 6 0 5.128927 0.251446 5.623994 13 6 0 4.213524 0.926011 6.607612 14 1 0 4.751468 1.717501 7.143930 15 1 0 3.341918 1.375981 6.123884 16 1 0 3.847108 0.225590 7.372494 17 1 0 6.152282 0.107712 5.970565 18 1 0 5.696081 -0.560830 3.801078 19 1 0 4.585477 0.085651 1.730865 20 1 0 2.542034 0.161932 0.382202 21 1 0 -1.035457 0.131621 -0.277569 22 1 0 0.480314 1.075414 -0.279909 23 1 0 0.531151 -0.702902 -0.470340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417992 0.000000 3 C 2.388830 1.365685 0.000000 4 C 2.837568 2.451389 1.399849 0.000000 5 C 4.230901 3.697470 2.414161 1.394898 0.000000 6 C 5.081354 4.196590 2.834023 2.451046 1.403749 7 C 4.808667 3.630023 2.421485 2.790405 2.399412 8 C 3.649075 2.345395 1.402313 2.418295 2.773238 9 H 3.945835 2.529981 2.143971 3.393632 3.858699 10 H 5.750536 4.478477 3.395324 3.874142 3.389240 11 C 6.516106 5.669395 4.306015 3.779896 2.479452 12 C 7.584898 6.618967 5.287912 4.950943 3.721336 13 C 7.848853 6.731316 5.515988 5.509372 4.511815 14 H 8.697616 7.621232 6.423055 6.352031 5.324097 15 H 7.058868 5.918614 4.784666 4.929417 4.136869 16 H 8.287941 7.072939 5.915387 6.077289 5.151946 17 H 8.546020 7.635311 6.287456 5.830080 4.516899 18 H 6.857629 6.181006 4.827911 4.040973 2.662991 19 H 4.880113 4.584929 3.393286 2.141695 1.087756 20 H 2.553957 2.747113 2.168714 1.084147 2.146035 21 H 1.091644 2.013094 3.265256 3.904693 5.291308 22 H 1.098245 2.089107 2.717875 2.826878 4.160864 23 H 1.098311 2.089341 2.722365 2.831010 4.165502 6 7 8 9 10 6 C 0.000000 7 C 1.410278 0.000000 8 C 2.441109 1.388006 0.000000 9 H 3.428995 2.159457 1.085755 0.000000 10 H 2.163847 1.084647 2.133662 2.471563 0.000000 11 C 1.473005 2.545083 3.812198 4.701169 2.784548 12 C 2.549238 3.177232 4.542513 5.258095 2.978548 13 C 3.220171 3.260347 4.523999 4.991879 2.718135 14 H 4.135288 4.275814 5.488175 5.940225 3.772985 15 H 2.921562 2.697712 3.784156 4.197739 2.255758 16 H 3.769947 3.527932 4.757680 5.050826 2.698687 17 H 3.480860 4.225916 5.596061 6.322083 3.999996 18 H 2.160004 3.418628 4.567715 5.524042 3.765644 19 H 2.152789 3.389214 3.860931 4.946282 4.295867 20 H 3.421568 3.874327 3.410386 4.299408 4.957996 21 H 6.057487 5.630043 4.357696 4.413980 6.491065 22 H 5.134255 5.045308 4.025329 4.455558 6.036133 23 H 5.145534 5.047717 4.024409 4.443668 6.023939 11 12 13 14 15 11 C 0.000000 12 C 1.344670 0.000000 13 C 2.567080 1.503498 0.000000 14 H 3.349159 2.145227 1.097031 0.000000 15 H 2.779533 2.169763 1.093693 1.773122 0.000000 16 H 3.188804 2.168174 1.099952 1.759519 1.771340 17 H 2.073404 1.089966 2.198687 2.435259 3.087096 18 H 1.090569 2.074723 3.505039 4.154244 3.832590 19 H 2.667544 3.934372 4.962581 5.656125 4.744471 20 H 4.625456 5.846060 6.491027 7.281645 5.922891 21 H 7.513179 8.534779 8.694170 9.543698 7.854200 22 H 6.507132 7.559405 7.835631 8.588854 7.020518 23 H 6.517278 7.693584 8.143134 9.035846 7.463642 16 17 18 19 20 16 H 0.000000 17 H 2.700579 0.000000 18 H 4.097824 2.315543 0.000000 19 H 5.691462 4.520002 2.436629 0.000000 20 H 7.111361 6.653318 4.707347 2.449566 0.000000 21 H 9.075888 9.523831 7.901168 5.969156 3.637947 22 H 8.403378 8.495651 6.821727 4.677093 2.350218 23 H 8.565495 8.587168 6.703856 4.680243 2.349130 21 22 23 21 H 0.000000 22 H 1.785585 0.000000 23 H 1.785456 1.789205 0.000000 Stoichiometry C10H12O Framework group C1[X(C10H12O)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.045263 0.119525 0.284851 2 8 0 -2.990662 -0.785614 0.003354 3 6 0 -1.717557 -0.294977 -0.056439 4 6 0 -1.367850 1.047094 0.133638 5 6 0 -0.028683 1.427138 0.044539 6 6 0 0.996814 0.504288 -0.214718 7 6 0 0.613409 -0.836172 -0.426973 8 6 0 -0.714733 -1.231296 -0.346496 9 1 0 -1.004570 -2.263414 -0.518518 10 1 0 1.362576 -1.574221 -0.692474 11 6 0 2.387419 0.983786 -0.292466 12 6 0 3.531252 0.343698 0.007651 13 6 0 3.712289 -1.040698 0.565485 14 1 0 4.512163 -1.044594 1.316261 15 1 0 2.802117 -1.421420 1.037502 16 1 0 4.011651 -1.759173 -0.211735 17 1 0 4.453900 0.904064 -0.143130 18 1 0 2.481532 2.020550 -0.617433 19 1 0 0.228474 2.473690 0.192230 20 1 0 -2.121046 1.797767 0.344728 21 1 0 -4.959241 -0.477387 0.290126 22 1 0 -3.918384 0.596068 1.266151 23 1 0 -4.126460 0.898684 -0.484958 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3644810 0.5288885 0.4710176 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.3039011964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 189 RedAO= T EigKep= 4.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "/scratch/webmo-13362/233378/Gau-6801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -463.486425221 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 189 NOA= 40 NOB= 40 NVA= 149 NVB= 149 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.28D-15 1.39D-09 XBig12= 2.31D+02 1.23D+01. AX will form 72 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 69 vectors produced by pass 1 Test12= 8.28D-15 1.39D-09 XBig12= 3.60D+01 9.16D-01. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 69 vectors produced by pass 2 Test12= 8.28D-15 1.39D-09 XBig12= 3.33D-01 6.85D-02. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 69 vectors produced by pass 3 Test12= 8.28D-15 1.39D-09 XBig12= 7.44D-04 2.80D-03. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 69 vectors produced by pass 4 Test12= 8.28D-15 1.39D-09 XBig12= 7.33D-07 9.39D-05. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 40 vectors produced by pass 5 Test12= 8.28D-15 1.39D-09 XBig12= 5.81D-10 2.25D-06. 3 vectors produced by pass 6 Test12= 8.28D-15 1.39D-09 XBig12= 3.80D-13 5.15D-08. 2 vectors produced by pass 7 Test12= 8.28D-15 1.39D-09 XBig12= 4.31D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 393 with 72 vectors. Isotropic polarizability for W= 0.000000 113.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17652 -10.24409 -10.24064 -10.18745 -10.18676 Alpha occ. eigenvalues -- -10.18550 -10.18524 -10.18261 -10.18098 -10.17942 Alpha occ. eigenvalues -- -10.17741 -1.06210 -0.84978 -0.78920 -0.75126 Alpha occ. eigenvalues -- -0.73870 -0.70565 -0.66792 -0.60691 -0.59195 Alpha occ. eigenvalues -- -0.54351 -0.52400 -0.48552 -0.46721 -0.46065 Alpha occ. eigenvalues -- -0.44998 -0.43808 -0.41762 -0.41061 -0.40320 Alpha occ. eigenvalues -- -0.38473 -0.37493 -0.37102 -0.34982 -0.33082 Alpha occ. eigenvalues -- -0.32296 -0.31928 -0.25952 -0.24702 -0.19949 Alpha virt. eigenvalues -- -0.01088 0.00270 0.06573 0.09190 0.10536 Alpha virt. eigenvalues -- 0.11794 0.12627 0.14224 0.15212 0.15852 Alpha virt. eigenvalues -- 0.16500 0.16865 0.18161 0.18674 0.19494 Alpha virt. eigenvalues -- 0.20151 0.22010 0.24310 0.25529 0.28939 Alpha virt. eigenvalues -- 0.32516 0.34356 0.36085 0.37901 0.42559 Alpha virt. eigenvalues -- 0.47122 0.49914 0.50751 0.52563 0.53738 Alpha virt. eigenvalues -- 0.54822 0.55214 0.56542 0.57929 0.59257 Alpha virt. eigenvalues -- 0.59968 0.60637 0.61036 0.61532 0.62967 Alpha virt. eigenvalues -- 0.63296 0.64654 0.66324 0.68419 0.70316 Alpha virt. eigenvalues -- 0.73501 0.73727 0.74396 0.78313 0.80493 Alpha virt. eigenvalues -- 0.82477 0.84155 0.84528 0.85771 0.86288 Alpha virt. eigenvalues -- 0.87566 0.88628 0.89387 0.90134 0.92614 Alpha virt. eigenvalues -- 0.93467 0.94573 0.95988 0.97848 0.98895 Alpha virt. eigenvalues -- 1.00288 1.02123 1.04838 1.05171 1.07333 Alpha virt. eigenvalues -- 1.11258 1.16352 1.18174 1.18816 1.22835 Alpha virt. eigenvalues -- 1.23807 1.27117 1.30684 1.36118 1.37744 Alpha virt. eigenvalues -- 1.40946 1.44615 1.46016 1.46301 1.49042 Alpha virt. eigenvalues -- 1.51199 1.52650 1.53460 1.54292 1.59496 Alpha virt. eigenvalues -- 1.68917 1.75651 1.77951 1.82010 1.83916 Alpha virt. eigenvalues -- 1.84220 1.88760 1.90092 1.90686 1.96272 Alpha virt. eigenvalues -- 1.97934 1.99056 2.00287 2.01794 2.05360 Alpha virt. eigenvalues -- 2.07385 2.08777 2.10481 2.11174 2.14692 Alpha virt. eigenvalues -- 2.15404 2.20163 2.23952 2.25384 2.26256 Alpha virt. eigenvalues -- 2.30020 2.31915 2.34768 2.35657 2.37690 Alpha virt. eigenvalues -- 2.40649 2.48162 2.52224 2.54282 2.55779 Alpha virt. eigenvalues -- 2.62939 2.64378 2.67047 2.68709 2.74453 Alpha virt. eigenvalues -- 2.77821 2.78430 2.87359 2.95671 2.99439 Alpha virt. eigenvalues -- 3.10484 3.21121 3.43607 4.05400 4.09146 Alpha virt. eigenvalues -- 4.12025 4.13789 4.20083 4.25772 4.31386 Alpha virt. eigenvalues -- 4.35689 4.40729 4.54485 4.77610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893346 0.249353 -0.043266 -0.006646 0.000333 -0.000004 2 O 0.249353 8.198943 0.278720 -0.061673 0.003977 0.000145 3 C -0.043266 0.278720 4.509891 0.469374 0.000547 -0.031906 4 C -0.006646 -0.061673 0.469374 5.126559 0.459828 -0.016391 5 C 0.000333 0.003977 0.000547 0.459828 5.030374 0.517492 6 C -0.000004 0.000145 -0.031906 -0.016391 0.517492 4.638476 7 C -0.000128 0.003195 -0.015868 -0.047845 -0.039067 0.520776 8 C 0.004192 -0.053828 0.538948 -0.063240 -0.046430 -0.021031 9 H -0.000218 0.000029 -0.036546 0.007488 0.000200 0.003645 10 H 0.000003 -0.000059 0.004267 0.000227 0.006493 -0.040621 11 C 0.000000 0.000000 0.000191 0.007355 -0.047338 0.391959 12 C 0.000000 0.000000 0.000023 -0.000255 0.004976 -0.029161 13 C 0.000000 0.000000 -0.000004 0.000013 0.000015 -0.016281 14 H 0.000000 0.000000 0.000000 0.000000 0.000005 0.000239 15 H 0.000000 0.000000 -0.000016 -0.000016 -0.000097 0.003697 16 H 0.000000 0.000000 0.000001 0.000000 0.000007 0.001136 17 H 0.000000 0.000000 0.000000 0.000003 -0.000174 0.005224 18 H 0.000000 0.000000 -0.000007 0.000257 -0.008133 -0.050285 19 H -0.000008 -0.000051 0.003323 -0.042803 0.351840 -0.043608 20 H 0.006101 -0.007740 -0.046062 0.352225 -0.036634 0.003263 21 H 0.386368 -0.033634 0.003190 0.000223 0.000002 0.000000 22 H 0.362531 -0.035547 -0.004314 0.004820 -0.000163 -0.000002 23 H 0.362467 -0.035593 -0.004322 0.004639 -0.000176 -0.000004 7 8 9 10 11 12 1 C -0.000128 0.004192 -0.000218 0.000003 0.000000 0.000000 2 O 0.003195 -0.053828 0.000029 -0.000059 0.000000 0.000000 3 C -0.015868 0.538948 -0.036546 0.004267 0.000191 0.000023 4 C -0.047845 -0.063240 0.007488 0.000227 0.007355 -0.000255 5 C -0.039067 -0.046430 0.000200 0.006493 -0.047338 0.004976 6 C 0.520776 -0.021031 0.003645 -0.040621 0.391959 -0.029161 7 C 5.004278 0.503584 -0.039697 0.354860 -0.055338 -0.011619 8 C 0.503584 5.002082 0.343952 -0.044763 0.007093 0.000168 9 H -0.039697 0.343952 0.590749 -0.006218 -0.000144 -0.000001 10 H 0.354860 -0.044763 -0.006218 0.593529 -0.008700 0.001705 11 C -0.055338 0.007093 -0.000144 -0.008700 4.968073 0.645510 12 C -0.011619 0.000168 -0.000001 0.001705 0.645510 4.892834 13 C -0.001308 -0.000109 0.000001 0.000909 -0.037107 0.374724 14 H 0.000254 0.000000 0.000000 0.000106 0.002016 -0.028030 15 H 0.005598 0.000368 -0.000011 -0.000092 -0.006300 -0.033327 16 H -0.001415 -0.000043 0.000000 0.001441 -0.002711 -0.030339 17 H -0.000016 0.000003 0.000000 -0.000066 -0.024049 0.358276 18 H 0.005138 -0.000147 0.000003 -0.000050 0.353138 -0.045880 19 H 0.006369 0.000504 0.000017 -0.000196 -0.008960 0.000338 20 H 0.000658 0.004556 -0.000170 0.000016 -0.000159 0.000001 21 H 0.000004 -0.000108 -0.000029 0.000000 0.000000 0.000000 22 H -0.000002 0.000053 0.000030 0.000000 0.000000 0.000000 23 H 0.000000 0.000029 0.000029 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000004 0.000000 -0.000016 0.000001 0.000000 -0.000007 4 C 0.000013 0.000000 -0.000016 0.000000 0.000003 0.000257 5 C 0.000015 0.000005 -0.000097 0.000007 -0.000174 -0.008133 6 C -0.016281 0.000239 0.003697 0.001136 0.005224 -0.050285 7 C -0.001308 0.000254 0.005598 -0.001415 -0.000016 0.005138 8 C -0.000109 0.000000 0.000368 -0.000043 0.000003 -0.000147 9 H 0.000001 0.000000 -0.000011 0.000000 0.000000 0.000003 10 H 0.000909 0.000106 -0.000092 0.001441 -0.000066 -0.000050 11 C -0.037107 0.002016 -0.006300 -0.002711 -0.024049 0.353138 12 C 0.374724 -0.028030 -0.033327 -0.030339 0.358276 -0.045880 13 C 5.124340 0.366600 0.370580 0.366865 -0.061838 0.006596 14 H 0.366600 0.573063 -0.026171 -0.035167 -0.004178 -0.000164 15 H 0.370580 -0.026171 0.548788 -0.031998 0.004595 0.000046 16 H 0.366865 -0.035167 -0.031998 0.574361 0.001376 -0.000181 17 H -0.061838 -0.004178 0.004595 0.001376 0.608837 -0.010763 18 H 0.006596 -0.000164 0.000046 -0.000181 -0.010763 0.622172 19 H 0.000005 0.000000 -0.000005 0.000000 -0.000021 0.005876 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.000008 0.006101 0.386368 0.362531 0.362467 2 O -0.000051 -0.007740 -0.033634 -0.035547 -0.035593 3 C 0.003323 -0.046062 0.003190 -0.004314 -0.004322 4 C -0.042803 0.352225 0.000223 0.004820 0.004639 5 C 0.351840 -0.036634 0.000002 -0.000163 -0.000176 6 C -0.043608 0.003263 0.000000 -0.000002 -0.000004 7 C 0.006369 0.000658 0.000004 -0.000002 0.000000 8 C 0.000504 0.004556 -0.000108 0.000053 0.000029 9 H 0.000017 -0.000170 -0.000029 0.000030 0.000029 10 H -0.000196 0.000016 0.000000 0.000000 0.000000 11 C -0.008960 -0.000159 0.000000 0.000000 0.000000 12 C 0.000338 0.000001 0.000000 0.000000 0.000000 13 C 0.000005 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000005 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000021 0.000000 0.000000 0.000000 0.000000 18 H 0.005876 -0.000006 0.000000 0.000000 0.000000 19 H 0.605668 -0.005763 0.000000 0.000001 0.000004 20 H -0.005763 0.595947 -0.000106 0.001673 0.001942 21 H 0.000000 -0.000106 0.538596 -0.031898 -0.031979 22 H 0.000001 0.001673 -0.031898 0.600821 -0.049835 23 H 0.000004 0.001942 -0.031979 -0.049835 0.601145 Mulliken charges: 1 1 C -0.214426 2 O -0.506238 3 C 0.373835 4 C -0.194140 5 C -0.197878 6 C 0.163244 7 C -0.192413 8 C -0.175835 9 H 0.136891 10 H 0.137209 11 C -0.184530 12 C -0.099941 13 C -0.494001 14 H 0.151427 15 H 0.164362 16 H 0.156667 17 H 0.122794 18 H 0.122391 19 H 0.127470 20 H 0.130258 21 H 0.169371 22 H 0.151832 23 H 0.151652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258428 2 O -0.506238 3 C 0.373835 4 C -0.063882 5 C -0.070408 6 C 0.163244 7 C -0.055204 8 C -0.038944 11 C -0.062139 12 C 0.022853 13 C -0.021545 APT charges: 1 1 C 0.586211 2 O -0.971750 3 C 0.652344 4 C -0.168614 5 C 0.065639 6 C -0.069582 7 C 0.039528 8 C -0.159189 9 H 0.035324 10 H 0.026175 11 C 0.079325 12 C -0.001380 13 C 0.050526 14 H -0.028199 15 H 0.004218 16 H -0.020620 17 H -0.028920 18 H -0.021732 19 H 0.018088 20 H 0.030258 21 H -0.018012 22 H -0.049481 23 H -0.050158 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.468560 2 O -0.971750 3 C 0.652344 4 C -0.138356 5 C 0.083727 6 C -0.069582 7 C 0.065703 8 C -0.123865 11 C 0.057593 12 C -0.030300 13 C 0.005926 Electronic spatial extent (au): = 2384.4535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9043 Y= 0.7686 Z= 0.3385 Tot= 1.2341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3240 YY= -62.1746 ZZ= -68.4763 XY= -4.3975 XZ= -1.3693 YZ= 0.5572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3343 YY= -0.5163 ZZ= -6.8180 XY= -4.3975 XZ= -1.3693 YZ= 0.5572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.3543 YYY= -0.4018 ZZZ= 2.7338 XYY= -0.9742 XXY= 7.9636 XXZ= 7.4922 XZZ= -7.1577 YZZ= -2.6527 YYZ= -2.0119 XYZ= -1.8243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2316.7148 YYYY= -431.6646 ZZZZ= -124.2702 XXXY= -22.0540 XXXZ= -12.4608 YYYX= 9.3901 YYYZ= 5.8200 ZZZX= 1.1021 ZZZY= -0.6348 XXYY= -508.0947 XXZZ= -463.2552 YYZZ= -99.3058 XXYZ= -3.6263 YYXZ= -6.3915 ZZXY= -1.9853 N-N= 5.623039011964D+02 E-N=-2.200151482038D+03 KE= 4.590240123597D+02 Exact polarizability: 181.337 -3.483 104.382 -1.362 2.570 53.879 Approx polarizability: 255.584 -3.129 175.708 -3.036 7.596 79.693 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -8.6144 -2.1099 -0.0007 -0.0005 -0.0001 12.5344 Low frequencies --- 45.2279 83.9222 113.9253 Diagonal vibrational polarizability: 15.9437051 2.8689898 27.4403422 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 -- 45.1478 83.9173 113.9243 Red. masses -- 3.0381 2.9288 3.0885 Frc consts -- 0.0036 0.0122 0.0236 IR Inten -- 1.0904 1.6947 1.3836 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.19 0.03 -0.05 0.22 0.01 -0.07 -0.10 2 8 0.02 0.00 -0.01 0.00 0.00 -0.06 0.09 -0.07 0.17 3 6 0.02 0.00 -0.04 -0.01 0.02 -0.09 0.05 0.00 0.05 4 6 0.02 -0.01 0.02 -0.03 0.04 -0.20 0.01 0.02 0.00 5 6 0.02 0.00 -0.01 -0.02 0.04 -0.15 -0.01 0.07 -0.05 6 6 0.01 0.01 -0.10 0.00 0.02 0.00 0.01 0.10 -0.05 7 6 0.00 0.02 -0.17 0.01 0.01 0.05 0.05 0.09 -0.06 8 6 0.00 0.02 -0.15 0.01 0.01 0.01 0.07 0.04 0.00 9 1 -0.01 0.03 -0.20 0.03 -0.01 0.08 0.10 0.03 0.02 10 1 -0.01 0.04 -0.24 0.03 -0.01 0.15 0.06 0.12 -0.09 11 6 0.02 -0.02 -0.10 0.00 0.02 0.13 0.02 0.06 0.01 12 6 -0.02 -0.02 0.04 0.00 0.00 0.11 -0.05 -0.06 0.04 13 6 -0.12 0.04 0.23 0.00 -0.08 -0.07 -0.23 -0.11 -0.03 14 1 -0.26 0.13 0.38 0.10 -0.21 -0.17 -0.08 -0.30 -0.19 15 1 -0.21 0.08 0.09 0.04 -0.09 0.01 -0.22 0.07 0.14 16 1 0.05 -0.04 0.36 -0.14 0.00 -0.19 -0.54 -0.17 -0.10 17 1 0.01 -0.08 0.03 -0.01 0.04 0.23 0.01 -0.14 0.12 18 1 0.06 -0.06 -0.20 0.02 0.06 0.26 0.10 0.07 0.08 19 1 0.03 -0.01 0.05 -0.04 0.05 -0.21 -0.04 0.08 -0.06 20 1 0.03 -0.02 0.10 -0.04 0.05 -0.30 -0.02 0.00 0.01 21 1 0.05 -0.04 0.23 0.05 -0.09 0.38 0.04 -0.12 -0.08 22 1 0.15 -0.13 0.22 0.23 -0.11 0.22 -0.11 0.11 -0.17 23 1 -0.04 0.04 0.28 -0.18 -0.01 0.28 0.05 -0.22 -0.25 4 5 6 A A A Frequencies -- 141.9843 200.3320 236.1671 Red. masses -- 2.3593 1.9811 1.4771 Frc consts -- 0.0280 0.0468 0.0485 IR Inten -- 0.7022 0.3748 0.4472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.08 0.14 0.01 -0.05 -0.03 0.00 2 8 -0.01 -0.01 0.18 -0.02 0.01 0.01 -0.01 0.00 0.05 3 6 -0.01 -0.01 0.02 0.01 -0.07 -0.01 -0.02 0.03 -0.05 4 6 0.00 -0.01 -0.04 0.02 -0.08 0.02 -0.01 0.02 -0.02 5 6 0.00 -0.02 -0.08 0.00 -0.07 0.00 0.00 0.00 0.04 6 6 -0.01 -0.03 -0.07 0.00 -0.06 -0.03 0.00 -0.01 0.05 7 6 -0.03 -0.02 -0.12 0.01 -0.07 -0.03 -0.02 0.01 -0.02 8 6 -0.04 -0.01 -0.07 0.00 -0.07 -0.04 -0.03 0.03 -0.10 9 1 -0.05 -0.01 -0.08 0.00 -0.07 -0.05 -0.04 0.04 -0.14 10 1 -0.05 -0.03 -0.16 0.01 -0.07 -0.02 -0.01 0.00 -0.01 11 6 -0.01 -0.01 0.07 -0.03 0.03 0.01 0.01 -0.03 0.02 12 6 0.01 0.05 0.13 -0.01 0.11 0.07 0.04 -0.02 -0.03 13 6 0.10 0.00 -0.03 -0.05 0.07 -0.01 0.08 0.02 0.05 14 1 -0.13 0.03 0.22 0.24 -0.11 -0.33 0.29 0.02 -0.17 15 1 0.04 -0.27 -0.37 0.05 0.26 0.34 0.17 0.14 0.33 16 1 0.49 0.19 -0.06 -0.53 0.00 -0.13 -0.20 -0.09 0.04 17 1 -0.03 0.15 0.30 -0.03 0.15 0.15 0.02 -0.02 -0.13 18 1 -0.03 0.04 0.20 -0.10 0.05 0.04 0.01 -0.05 -0.04 19 1 0.01 -0.03 -0.07 0.01 -0.08 0.01 0.01 -0.01 0.07 20 1 0.01 0.00 -0.01 0.03 -0.08 0.06 -0.01 0.03 -0.04 21 1 -0.01 0.08 0.05 0.01 0.26 -0.01 0.02 -0.14 0.41 22 1 -0.04 0.25 -0.12 0.13 0.11 0.02 0.11 0.31 -0.19 23 1 0.04 -0.09 -0.19 0.20 0.17 0.02 -0.31 -0.30 -0.25 7 8 9 A A A Frequencies -- 252.6851 292.0662 340.6301 Red. masses -- 1.5800 2.5339 3.4660 Frc consts -- 0.0594 0.1274 0.2369 IR Inten -- 1.0086 1.6064 2.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.00 0.10 0.08 0.01 -0.08 -0.05 0.01 2 8 0.01 -0.01 -0.04 0.00 -0.06 0.10 0.02 0.03 0.11 3 6 0.02 -0.05 -0.02 -0.01 -0.05 -0.06 0.00 0.05 -0.08 4 6 -0.01 -0.04 -0.02 -0.07 -0.03 -0.10 0.06 0.04 -0.14 5 6 -0.02 -0.01 0.06 -0.09 0.04 0.00 0.10 -0.08 0.04 6 6 -0.01 0.01 0.06 -0.04 0.06 0.11 0.08 -0.13 0.16 7 6 0.03 0.01 0.04 0.01 0.07 0.01 0.01 -0.10 0.07 8 6 0.04 -0.04 0.02 0.03 0.00 -0.11 -0.04 0.01 -0.10 9 1 0.07 -0.05 0.01 0.09 -0.01 -0.16 -0.10 0.04 -0.15 10 1 0.04 0.04 0.01 0.07 0.12 0.03 -0.05 -0.16 0.06 11 6 -0.03 0.04 0.01 -0.03 0.00 0.08 0.02 0.04 0.07 12 6 -0.04 0.00 -0.06 -0.02 -0.09 -0.10 0.07 0.09 -0.09 13 6 -0.09 0.00 -0.03 0.07 -0.02 0.05 -0.17 0.09 -0.06 14 1 -0.28 0.06 0.18 0.10 0.14 0.01 -0.36 0.00 0.15 15 1 -0.17 -0.07 -0.26 0.12 -0.02 0.14 -0.32 0.23 -0.26 16 1 0.17 0.04 0.04 0.09 -0.11 0.14 -0.07 0.04 0.04 17 1 -0.01 -0.05 -0.09 -0.02 -0.14 -0.30 0.09 0.03 -0.14 18 1 -0.04 0.03 0.01 0.02 -0.02 0.03 -0.14 0.05 0.06 19 1 -0.05 0.00 0.07 -0.16 0.06 0.00 0.16 -0.10 0.04 20 1 -0.04 -0.05 -0.08 -0.11 -0.07 -0.11 0.09 0.09 -0.20 21 1 0.09 0.09 0.46 -0.02 0.27 -0.35 -0.04 -0.10 -0.24 22 1 0.39 0.38 -0.19 -0.05 -0.15 0.15 -0.29 -0.15 0.09 23 1 -0.12 -0.16 -0.22 0.46 0.26 0.16 0.02 0.04 0.09 10 11 12 A A A Frequencies -- 400.3260 430.9742 463.2834 Red. masses -- 5.2386 3.1817 3.1497 Frc consts -- 0.4946 0.3482 0.3983 IR Inten -- 1.2926 0.1700 4.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.09 -0.04 -0.02 0.01 0.00 -0.04 0.00 -0.01 2 8 0.23 0.01 0.00 -0.03 -0.01 0.00 0.01 0.07 -0.06 3 6 0.12 0.16 -0.02 -0.01 -0.02 0.00 0.05 -0.01 0.15 4 6 0.01 0.18 0.05 0.03 -0.06 0.21 0.03 -0.01 0.07 5 6 0.01 0.04 0.00 -0.02 0.03 -0.21 0.00 -0.01 -0.14 6 6 -0.14 -0.12 0.03 0.02 0.02 0.01 -0.01 -0.04 -0.02 7 6 -0.05 -0.13 0.05 0.03 -0.02 0.23 0.01 -0.04 -0.14 8 6 -0.05 0.04 -0.06 -0.02 0.04 -0.21 0.02 -0.03 0.05 9 1 -0.28 0.10 -0.07 0.00 0.07 -0.41 -0.04 -0.01 -0.04 10 1 -0.02 -0.13 0.12 0.05 -0.07 0.43 0.00 -0.01 -0.25 11 6 -0.24 -0.10 -0.01 0.03 0.02 0.00 -0.05 0.05 0.25 12 6 -0.22 -0.01 0.02 0.02 0.00 0.00 -0.01 -0.06 -0.18 13 6 0.01 0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.03 0.03 14 1 0.09 0.14 -0.09 -0.09 -0.02 0.06 -0.01 0.26 0.05 15 1 0.13 -0.15 0.08 -0.05 -0.02 -0.09 -0.01 0.19 0.15 16 1 0.06 0.09 -0.05 0.05 0.01 0.00 0.00 -0.21 0.26 17 1 -0.28 0.09 0.01 0.04 -0.02 0.01 -0.03 -0.02 -0.18 18 1 -0.29 -0.10 -0.02 0.03 0.01 -0.02 -0.11 0.16 0.56 19 1 0.21 0.00 -0.07 -0.08 0.08 -0.46 0.03 0.00 -0.29 20 1 0.01 0.16 0.09 0.05 -0.09 0.40 0.02 0.01 -0.03 21 1 0.23 -0.12 -0.06 -0.02 0.01 0.08 0.02 -0.09 0.04 22 1 0.16 -0.08 -0.03 0.02 0.06 -0.03 -0.03 0.00 -0.01 23 1 0.19 -0.09 -0.04 -0.04 -0.03 -0.04 -0.15 -0.01 0.00 13 14 15 A A A Frequencies -- 505.6024 544.9375 630.6675 Red. masses -- 3.8578 2.2232 4.4942 Frc consts -- 0.5810 0.3890 1.0532 IR Inten -- 1.8407 13.2037 10.9869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.04 0.03 -0.02 0.00 0.00 0.04 -0.03 -0.01 2 8 0.02 0.21 0.06 0.00 0.04 -0.04 0.10 0.10 0.01 3 6 0.12 -0.06 -0.10 0.05 -0.05 0.20 0.08 -0.06 -0.08 4 6 0.08 -0.09 -0.03 0.00 -0.01 -0.03 0.06 -0.06 0.01 5 6 0.01 0.02 0.05 -0.01 0.03 -0.03 -0.03 0.21 0.00 6 6 -0.03 0.03 -0.02 0.00 -0.02 0.19 -0.12 0.07 0.00 7 6 0.13 -0.01 0.04 0.00 0.03 -0.05 -0.23 0.05 0.00 8 6 0.14 -0.13 -0.05 0.01 -0.02 -0.03 -0.13 -0.24 0.00 9 1 0.23 -0.16 0.00 -0.01 0.04 -0.39 -0.09 -0.28 0.15 10 1 0.25 0.08 0.11 -0.01 0.14 -0.37 -0.11 0.14 0.10 11 6 -0.11 0.03 -0.04 -0.01 -0.06 -0.07 0.05 -0.13 0.05 12 6 -0.18 -0.04 0.02 0.00 0.04 0.08 0.19 0.04 -0.01 13 6 0.02 -0.03 0.01 0.00 0.01 -0.01 0.00 0.04 -0.02 14 1 0.09 0.13 -0.07 0.03 -0.14 -0.04 -0.13 -0.20 0.11 15 1 0.14 -0.24 0.08 0.00 -0.06 -0.07 -0.19 0.32 -0.16 16 1 0.11 0.05 -0.03 -0.04 0.14 -0.15 -0.13 -0.05 0.02 17 1 -0.18 -0.04 0.01 0.00 -0.03 -0.11 0.13 0.13 -0.02 18 1 -0.05 0.02 -0.05 -0.02 -0.15 -0.37 0.02 -0.13 0.03 19 1 -0.01 0.02 0.13 -0.06 0.09 -0.36 -0.09 0.21 0.11 20 1 -0.03 -0.22 0.04 -0.07 0.02 -0.41 -0.10 -0.27 0.17 21 1 -0.01 -0.23 -0.05 0.01 -0.04 -0.01 0.14 -0.18 -0.04 22 1 -0.40 0.04 0.06 -0.02 -0.02 0.01 -0.07 -0.02 0.00 23 1 -0.37 0.03 0.04 -0.07 0.02 0.02 -0.07 -0.04 -0.01 16 17 18 A A A Frequencies -- 664.9276 705.3451 746.7998 Red. masses -- 4.8153 2.0421 2.5525 Frc consts -- 1.2544 0.5986 0.8387 IR Inten -- 9.4064 7.7684 9.1148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.06 -0.03 -0.01 2 8 -0.10 -0.14 -0.02 0.03 0.04 -0.01 0.07 0.08 -0.01 3 6 -0.04 -0.07 0.05 0.03 -0.03 0.14 0.01 -0.01 0.08 4 6 0.30 -0.05 -0.08 -0.06 0.01 -0.07 -0.03 -0.04 -0.04 5 6 0.27 0.14 0.04 -0.04 -0.02 0.11 -0.02 -0.09 0.02 6 6 0.06 0.06 0.00 -0.02 0.02 -0.11 0.03 0.03 -0.08 7 6 -0.16 0.09 0.06 0.00 -0.03 0.11 -0.09 -0.03 0.03 8 6 -0.12 -0.06 -0.02 -0.02 0.00 -0.08 -0.11 -0.04 -0.04 9 1 -0.02 -0.06 -0.16 -0.06 0.05 -0.33 -0.18 -0.02 -0.04 10 1 -0.17 0.10 0.01 0.00 -0.01 0.07 -0.14 -0.14 0.16 11 6 -0.06 0.08 -0.02 0.03 -0.01 -0.08 0.08 0.23 0.06 12 6 -0.17 -0.04 -0.02 0.04 -0.01 -0.05 -0.03 0.00 0.04 13 6 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.04 0.03 14 1 0.10 0.27 -0.10 -0.03 0.09 0.04 0.09 -0.02 -0.05 15 1 0.14 -0.17 0.15 -0.02 0.11 0.05 0.11 -0.26 0.05 16 1 0.09 0.01 0.04 0.00 -0.20 0.16 0.07 0.13 -0.10 17 1 -0.16 0.00 0.17 -0.01 0.22 0.54 0.12 -0.38 -0.48 18 1 -0.04 0.15 0.21 0.02 0.16 0.43 0.16 0.08 -0.39 19 1 0.23 0.16 -0.02 -0.07 -0.01 0.08 -0.07 -0.10 0.15 20 1 0.34 0.02 -0.20 -0.12 0.02 -0.34 -0.02 -0.03 -0.06 21 1 -0.11 0.14 0.03 0.04 -0.05 -0.02 0.11 -0.12 -0.03 22 1 0.12 -0.02 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 0.00 23 1 0.12 -0.02 -0.01 -0.03 0.01 0.01 -0.02 -0.03 0.00 19 20 21 A A A Frequencies -- 775.4905 826.7360 841.5516 Red. masses -- 2.6080 1.3363 3.4874 Frc consts -- 0.9241 0.5381 1.4552 IR Inten -- 0.5403 7.1028 11.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.01 0.01 0.00 0.06 -0.03 -0.01 2 8 0.06 0.06 0.03 -0.01 -0.02 0.01 0.06 0.09 -0.01 3 6 -0.03 0.03 -0.16 0.01 0.01 -0.03 -0.04 -0.04 0.07 4 6 -0.02 -0.06 0.09 0.01 0.01 0.11 0.06 -0.17 -0.04 5 6 -0.03 -0.08 -0.03 0.01 0.02 0.08 0.00 -0.18 -0.03 6 6 0.06 -0.01 0.16 -0.02 0.00 -0.04 0.05 0.01 0.02 7 6 -0.07 0.03 -0.04 0.01 -0.02 -0.04 -0.08 0.21 -0.02 8 6 -0.06 -0.02 0.08 0.00 -0.01 -0.06 -0.01 0.20 -0.05 9 1 -0.07 -0.01 0.04 0.03 -0.10 0.38 0.26 0.04 0.52 10 1 -0.15 0.04 -0.28 0.07 -0.08 0.29 -0.12 0.01 0.47 11 6 0.05 0.12 -0.13 0.00 0.00 0.02 -0.05 -0.15 0.02 12 6 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.03 -0.02 0.01 13 6 0.01 -0.06 0.02 0.00 0.00 0.00 -0.02 0.07 -0.03 14 1 0.06 0.14 -0.03 -0.01 -0.03 0.01 -0.03 0.06 -0.02 15 1 0.08 -0.11 0.12 -0.01 0.00 -0.01 -0.03 0.08 -0.03 16 1 0.06 -0.13 0.10 0.00 0.02 -0.02 -0.02 0.06 -0.03 17 1 0.01 0.07 0.48 0.02 -0.04 -0.11 -0.11 0.10 0.03 18 1 0.02 0.25 0.28 0.02 -0.01 -0.04 -0.07 -0.14 0.06 19 1 -0.16 0.02 -0.47 -0.01 0.10 -0.42 -0.16 -0.16 0.04 20 1 -0.03 -0.02 -0.13 -0.10 0.13 -0.70 0.14 -0.10 -0.07 21 1 0.09 -0.10 -0.04 -0.03 0.04 -0.02 0.14 -0.15 -0.04 22 1 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 23 1 0.00 -0.02 0.00 0.01 0.01 0.01 -0.04 -0.03 -0.01 22 23 24 A A A Frequencies -- 861.0558 945.4407 948.7415 Red. masses -- 1.8965 1.3568 2.1784 Frc consts -- 0.8284 0.7145 1.1552 IR Inten -- 50.5574 0.5708 12.2729 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.03 -0.06 0.05 0.02 -0.02 0.09 0.05 -0.03 -0.04 5 6 0.01 -0.06 0.03 -0.01 0.02 -0.13 0.02 -0.03 0.04 6 6 -0.01 0.02 -0.13 0.00 -0.01 0.04 -0.05 -0.01 -0.02 7 6 -0.01 0.04 0.09 0.00 0.00 0.01 0.00 0.02 0.01 8 6 0.01 0.04 0.11 0.00 0.01 -0.01 0.01 0.05 0.00 9 1 -0.01 0.18 -0.66 0.00 0.00 0.05 0.05 0.03 0.06 10 1 -0.10 0.13 -0.40 0.00 0.01 -0.04 0.00 0.05 -0.04 11 6 -0.03 -0.06 0.07 -0.01 0.02 -0.01 -0.11 0.08 0.00 12 6 0.00 -0.01 0.02 0.00 0.02 -0.02 0.03 0.14 -0.04 13 6 0.00 0.04 0.00 0.02 -0.04 0.01 0.10 -0.19 0.07 14 1 0.00 -0.05 0.00 -0.01 -0.06 0.04 -0.10 -0.50 0.28 15 1 -0.04 0.08 -0.06 -0.01 0.01 0.00 -0.12 0.13 -0.09 16 1 -0.05 0.06 -0.05 -0.01 -0.08 0.04 -0.11 -0.36 0.14 17 1 -0.03 -0.02 -0.23 -0.01 0.08 0.09 -0.07 0.29 -0.17 18 1 0.02 -0.11 -0.07 -0.07 0.01 -0.09 -0.32 0.05 -0.19 19 1 -0.05 -0.02 -0.12 0.09 -0.13 0.79 0.00 0.01 -0.24 20 1 0.01 0.04 -0.40 -0.05 0.09 -0.52 0.10 -0.03 0.13 21 1 0.03 -0.03 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 968.7764 1001.5159 1030.5546 Red. masses -- 1.2885 1.2109 2.7874 Frc consts -- 0.7125 0.7156 1.7442 IR Inten -- 0.4325 0.8993 0.0594 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 -0.03 0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.19 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 -0.18 -0.03 6 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.03 0.00 -0.01 7 6 -0.02 0.03 -0.12 0.00 0.00 0.00 -0.08 0.18 0.04 8 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.03 -0.19 -0.04 9 1 -0.04 0.11 -0.57 0.00 -0.01 0.02 0.42 -0.29 -0.10 10 1 0.08 -0.18 0.77 0.00 0.01 -0.03 0.12 0.38 0.07 11 6 0.00 0.00 -0.01 0.01 0.03 0.10 -0.01 -0.01 0.00 12 6 0.00 0.02 -0.01 -0.01 -0.04 -0.06 -0.01 0.01 0.00 13 6 0.00 -0.02 0.00 0.00 0.01 -0.03 0.01 -0.01 0.00 14 1 -0.02 0.00 0.02 -0.01 0.12 -0.02 -0.02 -0.01 0.02 15 1 0.01 -0.02 0.03 0.00 0.05 0.02 -0.01 0.03 0.00 16 1 0.02 -0.04 0.02 0.01 -0.08 0.06 -0.01 -0.04 0.02 17 1 0.00 0.03 0.05 -0.06 0.21 0.57 -0.03 0.03 -0.04 18 1 -0.04 0.00 -0.03 0.10 -0.23 -0.71 -0.05 0.00 0.01 19 1 0.01 0.00 0.03 0.01 0.01 -0.08 0.32 -0.25 -0.06 20 1 -0.01 0.00 -0.04 0.00 0.00 0.03 0.17 0.43 0.05 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1071.1426 1079.7583 1104.3453 Red. masses -- 1.4862 5.8540 1.6734 Frc consts -- 1.0047 4.0212 1.2025 IR Inten -- 3.9589 56.2320 4.3651 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.29 -0.26 -0.08 -0.02 0.01 0.00 2 8 0.00 0.00 0.00 -0.26 0.26 0.07 0.02 -0.02 -0.01 3 6 -0.01 0.00 0.00 -0.23 -0.04 0.02 0.01 0.02 0.00 4 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.04 0.07 0.01 0.00 -0.02 -0.01 6 6 0.00 0.00 0.00 0.03 0.02 0.01 0.05 0.05 0.03 7 6 0.00 -0.01 0.00 0.13 -0.04 -0.03 0.01 -0.03 -0.02 8 6 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.02 -0.03 0.00 9 1 -0.02 0.00 0.01 0.30 -0.17 -0.09 -0.20 0.01 0.01 10 1 0.01 0.01 -0.03 0.25 0.04 0.05 -0.01 -0.08 0.06 11 6 0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.04 -0.02 12 6 -0.01 0.04 0.13 -0.03 -0.01 0.00 -0.11 -0.11 0.04 13 6 0.00 -0.04 -0.15 0.03 0.01 0.01 0.12 0.07 -0.02 14 1 -0.15 0.51 0.03 -0.03 -0.14 0.07 -0.11 -0.33 0.22 15 1 0.02 0.31 0.19 -0.06 0.10 -0.08 -0.22 0.53 -0.30 16 1 0.13 -0.55 0.39 -0.07 0.01 -0.03 -0.24 -0.07 -0.02 17 1 0.00 -0.09 -0.23 -0.10 0.08 -0.03 -0.27 0.11 -0.07 18 1 0.04 -0.04 -0.09 0.04 -0.01 0.02 0.36 0.03 0.06 19 1 -0.01 0.01 0.00 0.09 0.06 0.01 -0.10 -0.01 0.03 20 1 0.00 -0.01 0.00 0.14 0.22 0.02 0.05 0.05 0.00 21 1 0.00 0.00 0.00 0.22 -0.16 -0.05 -0.03 0.03 0.01 22 1 0.00 0.00 0.00 0.23 -0.19 -0.08 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.23 -0.20 -0.04 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1148.0883 1184.7826 1212.4207 Red. masses -- 1.3381 1.2710 1.1697 Frc consts -- 1.0392 1.0512 1.0131 IR Inten -- 7.3416 0.7667 42.8041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.02 0.02 -0.13 0.02 -0.01 0.00 2 8 0.00 0.00 0.00 0.01 -0.01 0.06 -0.04 0.00 0.00 3 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 4 6 -0.08 0.02 0.01 0.00 0.00 0.00 -0.03 -0.03 0.00 5 6 0.05 0.06 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 6 6 0.05 -0.05 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 7 6 -0.07 -0.01 0.01 0.00 0.00 0.00 0.01 0.05 0.01 8 6 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 9 1 0.55 -0.08 -0.07 -0.01 0.00 0.01 -0.40 0.12 0.06 10 1 -0.41 -0.34 -0.05 0.01 0.00 0.00 0.28 0.31 0.05 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 12 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 1 -0.01 -0.04 0.03 0.00 0.00 0.00 -0.01 -0.02 0.02 15 1 -0.03 0.08 -0.04 0.00 0.00 0.00 -0.01 0.04 -0.02 16 1 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 17 1 -0.05 0.01 -0.03 0.00 0.00 0.00 0.02 -0.04 0.02 18 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.04 0.02 0.02 19 1 0.36 0.00 -0.03 0.00 0.00 0.00 0.57 -0.14 -0.08 20 1 -0.36 -0.26 0.00 0.00 -0.01 0.02 -0.37 -0.37 -0.02 21 1 0.08 -0.08 -0.02 0.03 -0.05 0.26 0.01 0.01 0.00 22 1 -0.07 0.00 0.02 0.47 -0.48 0.04 -0.03 0.00 0.00 23 1 -0.07 0.01 0.00 -0.43 0.42 0.30 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1218.1011 1226.2725 1287.0915 Red. masses -- 1.4604 2.2507 1.8997 Frc consts -- 1.2767 1.9941 1.8542 IR Inten -- 4.6786 0.2160 86.9517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 -0.01 -0.02 -0.03 0.00 0.05 -0.02 -0.01 2 8 0.01 0.06 0.01 0.00 0.02 0.00 -0.09 0.00 0.01 3 6 0.06 0.05 0.00 0.04 0.01 0.00 0.14 -0.03 -0.02 4 6 0.02 -0.03 -0.01 -0.09 0.02 0.01 0.05 0.08 0.01 5 6 -0.01 -0.02 0.00 0.03 0.01 0.00 -0.07 0.01 0.01 6 6 -0.06 0.00 0.01 0.26 0.05 -0.03 0.06 -0.11 -0.03 7 6 -0.04 -0.01 0.00 0.03 0.04 0.00 0.00 0.08 0.01 8 6 0.04 0.01 0.00 -0.04 -0.07 -0.01 -0.02 0.01 0.01 9 1 0.17 -0.01 -0.02 -0.37 0.01 0.05 -0.06 0.03 0.01 10 1 -0.10 -0.06 -0.01 -0.09 -0.10 -0.01 -0.07 0.01 0.01 11 6 0.01 0.02 -0.01 -0.03 -0.09 0.03 -0.01 0.03 0.00 12 6 0.01 -0.01 0.01 -0.03 0.06 -0.02 -0.01 -0.06 0.02 13 6 0.01 0.01 0.00 -0.04 -0.05 0.02 0.05 0.03 -0.01 14 1 0.00 0.00 0.00 0.01 0.04 -0.03 -0.01 -0.02 0.05 15 1 -0.01 0.03 -0.01 0.04 -0.17 0.07 -0.06 0.18 -0.10 16 1 -0.01 0.00 0.00 0.04 -0.01 0.02 -0.08 -0.01 -0.02 17 1 0.06 -0.08 0.04 -0.29 0.42 -0.20 0.24 -0.43 0.18 18 1 0.04 0.02 0.01 -0.18 -0.10 -0.03 -0.61 0.06 -0.08 19 1 0.02 -0.03 -0.01 -0.27 0.09 0.04 -0.38 0.08 0.05 20 1 -0.08 -0.14 -0.02 -0.34 -0.22 0.00 -0.12 -0.10 0.00 21 1 -0.49 0.51 0.15 -0.17 0.18 0.05 0.00 0.03 0.01 22 1 0.40 0.01 -0.13 0.11 0.01 -0.04 -0.09 0.00 0.01 23 1 0.41 -0.02 0.03 0.12 -0.01 0.01 -0.09 0.00 0.01 37 38 39 A A A Frequencies -- 1309.2803 1349.2724 1361.4709 Red. masses -- 2.3425 1.4837 2.9822 Frc consts -- 2.3659 1.5915 3.2569 IR Inten -- 230.8237 16.3518 14.9226 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.01 0.03 0.02 0.00 0.04 0.01 0.00 2 8 -0.16 -0.02 0.02 -0.02 -0.03 0.00 -0.06 -0.02 0.00 3 6 0.21 0.03 -0.02 -0.01 0.16 0.03 0.01 0.16 0.03 4 6 0.07 0.04 0.00 0.02 -0.01 0.00 -0.08 -0.09 -0.01 5 6 -0.06 -0.07 -0.01 0.06 -0.03 -0.01 0.12 -0.07 -0.02 6 6 -0.07 0.03 0.02 -0.01 -0.03 0.00 -0.01 0.25 0.03 7 6 -0.05 0.01 0.01 -0.05 -0.06 -0.01 -0.06 -0.07 -0.01 8 6 0.06 0.01 -0.01 0.00 -0.01 0.00 0.15 -0.07 -0.03 9 1 -0.09 0.06 0.02 0.42 -0.11 -0.07 -0.25 0.02 0.04 10 1 -0.36 -0.28 -0.03 0.36 0.35 0.04 -0.28 -0.28 -0.04 11 6 0.03 -0.01 0.00 0.02 0.01 0.00 -0.07 -0.04 0.00 12 6 0.01 0.04 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.01 13 6 -0.04 -0.03 0.01 0.00 0.00 0.00 0.02 0.02 -0.01 14 1 0.02 0.05 -0.05 -0.01 -0.03 0.01 0.00 -0.02 0.02 15 1 0.03 -0.12 0.08 0.01 -0.01 0.02 -0.01 0.06 -0.03 16 1 0.06 0.01 0.01 0.01 0.01 0.00 -0.03 -0.03 0.01 17 1 -0.22 0.38 -0.16 -0.06 0.08 -0.04 0.30 -0.39 0.21 18 1 0.57 -0.04 0.07 0.10 0.00 0.01 -0.51 -0.01 -0.05 19 1 -0.04 -0.09 -0.01 -0.48 0.09 0.07 0.04 -0.05 -0.02 20 1 0.04 -0.01 0.00 -0.31 -0.34 -0.02 0.05 0.04 -0.01 21 1 0.06 -0.01 -0.01 0.05 -0.02 -0.01 0.09 -0.08 -0.02 22 1 -0.20 0.00 0.03 -0.09 -0.01 0.03 -0.09 -0.01 0.03 23 1 -0.20 0.00 0.02 -0.09 0.00 -0.01 -0.09 0.00 -0.01 40 41 42 A A A Frequencies -- 1429.4630 1457.3726 1471.2345 Red. masses -- 1.2377 1.9919 1.9113 Frc consts -- 1.4901 2.4926 2.4375 IR Inten -- 12.9843 15.8034 4.5434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 2 8 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.02 0.01 3 6 0.00 -0.01 0.00 -0.04 0.04 0.01 0.03 -0.07 -0.02 4 6 0.01 0.02 0.00 0.10 0.05 0.00 -0.10 -0.01 0.01 5 6 0.00 -0.01 0.00 -0.07 -0.05 0.00 0.11 0.04 -0.01 6 6 0.03 0.00 0.00 0.03 0.07 0.01 0.03 -0.09 -0.01 7 6 0.02 0.01 0.00 0.12 0.02 -0.01 -0.10 0.01 0.01 8 6 -0.02 0.00 0.00 -0.12 -0.04 0.01 0.10 0.03 -0.01 9 1 0.00 -0.01 0.00 0.18 -0.13 -0.05 -0.24 0.12 0.05 10 1 -0.03 -0.03 -0.01 -0.10 -0.21 -0.03 0.06 0.18 0.03 11 6 -0.06 -0.02 0.00 -0.11 -0.05 0.00 -0.06 -0.01 0.01 12 6 -0.01 0.05 -0.02 0.00 0.08 -0.03 -0.04 0.09 -0.04 13 6 0.00 0.11 -0.04 0.03 -0.08 0.02 0.04 -0.06 0.01 14 1 -0.05 -0.49 0.03 -0.01 0.29 0.06 -0.10 0.18 0.15 15 1 0.23 -0.42 0.02 -0.12 0.23 -0.03 -0.04 0.14 0.04 16 1 -0.03 -0.39 0.38 -0.07 0.17 -0.23 -0.13 0.12 -0.21 17 1 0.18 -0.25 0.10 0.31 -0.36 0.18 0.24 -0.31 0.13 18 1 0.29 -0.05 0.03 0.38 -0.08 0.04 0.55 -0.06 0.05 19 1 -0.03 0.00 0.00 0.10 -0.10 -0.03 -0.29 0.13 0.06 20 1 -0.05 -0.04 0.00 -0.22 -0.27 -0.02 0.08 0.18 0.02 21 1 0.00 0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.01 22 1 0.00 -0.01 0.00 -0.02 -0.04 0.03 0.07 0.02 -0.02 23 1 0.00 -0.01 -0.01 -0.03 -0.03 -0.03 0.07 0.01 0.01 43 44 45 A A A Frequencies -- 1499.9514 1519.3659 1521.3263 Red. masses -- 1.1964 1.0591 1.0482 Frc consts -- 1.5859 1.4405 1.4294 IR Inten -- 18.5961 3.0264 5.2205 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.01 0.06 2 8 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.04 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.08 0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.03 0.01 0.04 0.14 -0.40 -0.18 0.00 0.00 0.00 15 1 0.01 0.00 0.02 -0.06 0.44 0.29 0.00 0.00 0.00 16 1 -0.03 0.01 -0.02 0.67 0.17 0.09 0.00 0.00 0.00 17 1 0.02 -0.03 0.01 0.03 -0.05 0.04 0.00 0.00 0.00 18 1 0.02 -0.01 0.00 0.07 0.00 0.00 0.00 0.00 0.00 19 1 0.09 0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 20 1 0.13 0.13 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 21 1 -0.30 0.50 0.13 -0.01 0.02 0.00 -0.08 0.12 -0.71 22 1 -0.49 0.21 -0.06 -0.02 0.01 0.00 0.45 0.16 -0.11 23 1 -0.45 0.16 0.23 -0.01 0.01 0.01 -0.47 -0.11 -0.03 46 47 48 A A A Frequencies -- 1523.7662 1535.6816 1566.0468 Red. masses -- 1.0646 1.0607 2.4209 Frc consts -- 1.4564 1.4738 3.4981 IR Inten -- 5.6264 43.0373 102.2630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.05 0.01 -0.02 0.02 0.01 2 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 0.00 0.01 3 6 0.00 0.01 0.00 -0.02 -0.01 0.00 0.17 0.04 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.11 -0.01 5 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.11 0.05 0.02 6 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.15 0.06 -0.01 7 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.07 -0.12 -0.02 8 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.10 0.07 0.02 9 1 0.02 -0.01 0.00 -0.05 0.02 0.01 0.38 -0.04 -0.05 10 1 -0.02 -0.02 -0.03 -0.02 -0.01 0.00 0.34 0.27 0.03 11 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 12 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.01 13 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 -0.47 -0.13 0.47 -0.01 0.00 0.01 0.03 -0.02 -0.03 15 1 0.33 0.00 0.57 0.01 0.00 0.01 -0.04 0.05 -0.03 16 1 -0.06 0.19 -0.23 0.00 0.00 0.00 0.04 0.00 0.01 17 1 -0.03 0.03 0.01 -0.01 0.01 0.00 0.06 -0.10 0.04 18 1 -0.08 0.01 0.01 0.00 0.00 0.00 -0.01 -0.04 0.00 19 1 0.04 -0.01 -0.01 -0.03 0.01 0.00 0.43 -0.06 -0.05 20 1 0.01 -0.01 0.00 0.01 0.02 0.00 0.33 0.26 0.00 21 1 0.02 -0.03 0.00 -0.17 0.31 0.06 0.07 -0.13 -0.03 22 1 0.02 -0.01 0.00 -0.08 -0.58 0.30 0.16 -0.17 0.07 23 1 0.03 0.00 -0.01 -0.19 -0.45 -0.45 0.13 -0.13 -0.16 49 50 51 A A A Frequencies -- 1620.9195 1671.2462 1720.7244 Red. masses -- 6.3678 5.6759 6.3601 Frc consts -- 9.8574 9.3405 11.0953 IR Inten -- 10.0427 85.6395 0.7193 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 8 -0.01 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 0.38 0.08 0.20 0.02 -0.02 -0.01 -0.03 0.00 4 6 -0.03 -0.25 -0.04 -0.24 -0.12 0.01 0.03 0.04 0.00 5 6 -0.15 0.16 0.04 0.30 -0.01 -0.04 -0.01 -0.03 0.00 6 6 0.05 -0.30 -0.05 -0.19 -0.03 0.01 -0.10 0.06 0.00 7 6 0.08 0.23 0.04 0.25 0.13 0.00 0.01 -0.03 0.00 8 6 0.10 -0.19 -0.05 -0.31 0.00 0.04 0.00 0.01 0.00 9 1 -0.21 -0.13 0.00 0.33 -0.16 -0.08 0.02 0.01 0.00 10 1 -0.35 -0.18 -0.01 -0.17 -0.30 -0.04 0.00 -0.03 -0.03 11 6 0.05 0.01 0.01 0.02 0.01 0.00 0.44 -0.18 0.08 12 6 -0.06 0.04 -0.02 0.01 -0.01 0.00 -0.38 0.27 -0.12 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 -0.05 0.03 14 1 0.03 -0.07 -0.02 0.00 0.00 -0.01 0.09 -0.25 -0.03 15 1 -0.02 0.06 0.00 0.00 -0.01 -0.01 -0.10 0.19 -0.07 16 1 0.06 -0.01 0.03 -0.01 -0.01 0.01 0.12 -0.08 0.10 17 1 0.00 -0.06 0.00 -0.01 0.03 -0.01 0.02 -0.39 0.15 18 1 0.16 -0.01 0.02 -0.01 0.02 0.02 -0.38 -0.15 0.08 19 1 0.33 0.06 -0.03 -0.36 0.14 0.06 -0.01 -0.03 -0.01 20 1 0.34 0.10 -0.02 0.17 0.30 0.03 -0.05 -0.04 0.00 21 1 0.07 -0.07 -0.02 0.02 -0.07 -0.01 0.00 0.01 0.00 22 1 0.00 0.01 0.00 0.10 -0.07 0.03 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.08 -0.05 -0.08 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3024.3865 3027.0394 3079.1922 Red. masses -- 1.0348 1.0459 1.0923 Frc consts -- 5.5769 5.6465 6.1019 IR Inten -- 70.9556 28.0360 28.7254 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.05 -0.02 -0.02 -0.02 -0.08 14 1 -0.02 0.00 -0.02 -0.30 -0.01 -0.29 0.62 0.00 0.56 15 1 0.02 0.01 -0.01 0.26 0.10 -0.14 -0.21 -0.09 0.09 16 1 -0.01 0.04 0.04 -0.23 0.54 0.61 -0.14 0.31 0.33 17 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.02 0.01 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.24 -0.17 0.00 0.02 0.01 0.00 0.00 0.00 0.00 22 1 0.09 0.27 0.60 -0.01 -0.02 -0.04 0.00 0.00 0.00 23 1 -0.04 0.47 -0.49 0.00 -0.03 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3082.6115 3128.1874 3137.6926 Red. masses -- 1.1066 1.0927 1.0889 Frc consts -- 6.1956 6.2998 6.3162 IR Inten -- 45.5783 6.2425 5.9844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.03 -0.03 -0.01 0.03 -0.03 -0.01 11 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.06 -0.02 12 6 0.00 0.00 0.00 0.03 0.02 -0.01 -0.02 -0.01 0.00 13 6 0.00 0.00 0.00 -0.07 -0.01 0.02 -0.05 -0.01 0.01 14 1 0.00 0.00 0.00 0.18 0.00 0.19 0.14 0.00 0.14 15 1 0.00 0.00 0.00 0.62 0.26 -0.32 0.42 0.17 -0.21 16 1 0.00 0.00 0.00 0.02 -0.09 -0.09 0.01 -0.05 -0.05 17 1 0.00 0.00 0.00 -0.38 -0.23 0.07 0.27 0.17 -0.04 18 1 0.00 0.00 0.00 0.03 0.36 -0.11 -0.07 -0.73 0.23 19 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.05 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 0.31 0.63 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 -0.50 0.49 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3156.2502 3160.9653 3180.7643 Red. masses -- 1.0996 1.0931 1.0889 Frc consts -- 6.4542 6.4351 6.4908 IR Inten -- 29.7378 50.9766 19.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.08 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 10 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 -0.06 -0.03 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.08 0.00 0.08 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.16 0.07 -0.08 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.70 0.43 -0.11 0.03 0.02 0.00 18 1 0.00 0.01 0.00 0.04 0.47 -0.15 0.01 0.08 -0.02 19 1 0.00 0.02 0.00 -0.02 -0.07 -0.01 0.23 0.94 0.13 20 1 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.13 -0.14 -0.04 21 1 0.79 0.53 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 22 1 0.02 0.07 0.18 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.02 0.12 -0.14 0.00 0.00 0.00 0.00 -0.01 0.01 61 62 63 A A A Frequencies -- 3206.3450 3223.0441 3224.9597 Red. masses -- 1.0879 1.0916 1.0933 Frc consts -- 6.5896 6.6808 6.6992 IR Inten -- 6.6127 21.3844 3.7358 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 0.05 0.02 0.02 -0.02 -0.01 5 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.03 0.01 -0.02 0.02 0.01 -0.05 0.05 0.02 8 6 -0.02 -0.07 -0.01 0.01 0.02 0.00 0.01 0.04 0.01 9 1 0.22 0.83 0.14 -0.05 -0.19 -0.03 -0.12 -0.42 -0.07 10 1 0.34 -0.33 -0.12 0.21 -0.20 -0.07 0.57 -0.55 -0.19 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 -0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.04 -0.02 0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.01 -0.03 0.00 -0.04 -0.17 -0.02 0.02 0.08 0.01 20 1 0.02 -0.02 -0.01 0.64 -0.63 -0.18 -0.24 0.24 0.07 21 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 148.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 536.409983 3412.328574 3831.579201 X 0.999862 -0.016624 0.000429 Y 0.016625 0.999858 -0.002689 Z -0.000384 0.002696 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16147 0.02538 0.02261 Rotational constants (GHZ): 3.36448 0.52889 0.47102 Zero-point vibrational energy 512720.3 (Joules/Mol) 122.54310 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.96 120.74 163.91 204.28 288.23 (Kelvin) 339.79 363.56 420.22 490.09 575.98 620.08 666.56 727.45 784.04 907.39 956.68 1014.83 1074.48 1115.76 1189.49 1210.80 1238.87 1360.28 1365.03 1393.85 1440.96 1482.74 1541.13 1553.53 1588.90 1651.84 1704.64 1744.40 1752.57 1764.33 1851.84 1883.76 1941.30 1958.85 2056.68 2096.83 2116.78 2158.09 2186.03 2188.85 2192.36 2209.50 2253.19 2332.14 2404.55 2475.74 4351.41 4355.23 4430.27 4435.18 4500.76 4514.43 4541.13 4547.92 4576.40 4613.21 4637.24 4639.99 Zero-point correction= 0.195285 (Hartree/Particle) Thermal correction to Energy= 0.205922 Thermal correction to Enthalpy= 0.206866 Thermal correction to Gibbs Free Energy= 0.158720 Sum of electronic and zero-point Energies= -463.291140 Sum of electronic and thermal Energies= -463.280503 Sum of electronic and thermal Enthalpies= -463.279559 Sum of electronic and thermal Free Energies= -463.327706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.218 40.143 101.332 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.888 Rotational 0.889 2.981 30.329 Vibrational 127.440 34.182 30.115 Vibration 1 0.595 1.979 5.019 Vibration 2 0.601 1.960 3.797 Vibration 3 0.607 1.938 3.201 Vibration 4 0.615 1.911 2.777 Vibration 5 0.638 1.839 2.130 Vibration 6 0.655 1.785 1.832 Vibration 7 0.664 1.758 1.712 Vibration 8 0.687 1.689 1.462 Vibration 9 0.720 1.594 1.209 Vibration 10 0.766 1.469 0.961 Vibration 11 0.792 1.403 0.855 Vibration 12 0.821 1.332 0.757 Vibration 13 0.861 1.238 0.644 Vibration 14 0.900 1.151 0.555 Q Log10(Q) Ln(Q) Total Bot 0.986705D-73 -73.005813 -168.102096 Total V=0 0.658861D+17 16.818794 38.726704 Vib (Bot) 0.146940D-86 -86.832860 -199.940050 Vib (Bot) 1 0.458085D+01 0.660946 1.521885 Vib (Bot) 2 0.245260D+01 0.389627 0.897149 Vib (Bot) 3 0.179626D+01 0.254370 0.585709 Vib (Bot) 4 0.143133D+01 0.155740 0.358603 Vib (Bot) 5 0.995198D+00 -0.002090 -0.004813 Vib (Bot) 6 0.831703D+00 -0.080031 -0.184279 Vib (Bot) 7 0.771404D+00 -0.112718 -0.259543 Vib (Bot) 8 0.654021D+00 -0.184409 -0.424616 Vib (Bot) 9 0.544905D+00 -0.263679 -0.607144 Vib (Bot) 10 0.445122D+00 -0.351521 -0.809407 Vib (Bot) 11 0.403983D+00 -0.393637 -0.906382 Vib (Bot) 12 0.366138D+00 -0.436356 -1.004746 Vib (Bot) 13 0.323444D+00 -0.490201 -1.128729 Vib (Bot) 14 0.289380D+00 -0.538531 -1.240014 Vib (V=0) 0.981174D+03 2.991746 6.888750 Vib (V=0) 1 0.510806D+01 0.708256 1.630819 Vib (V=0) 2 0.300305D+01 0.477562 1.099628 Vib (V=0) 3 0.236455D+01 0.373749 0.860590 Vib (V=0) 4 0.201615D+01 0.304522 0.701188 Vib (V=0) 5 0.161374D+01 0.207834 0.478555 Vib (V=0) 6 0.147043D+01 0.167444 0.385554 Vib (V=0) 7 0.141927D+01 0.152066 0.350145 Vib (V=0) 8 0.132325D+01 0.121642 0.280092 Vib (V=0) 9 0.123954D+01 0.093261 0.214741 Vib (V=0) 10 0.116943D+01 0.067973 0.156515 Vib (V=0) 11 0.114281D+01 0.057973 0.133489 Vib (V=0) 12 0.111972D+01 0.049111 0.113081 Vib (V=0) 13 0.109550D+01 0.039611 0.091208 Vib (V=0) 14 0.107770D+01 0.032499 0.074832 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.708335D+08 7.850239 18.075842 Rotational 0.948002D+06 5.976809 13.762112 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001018 0.000004850 0.000004323 2 8 -0.000004270 0.000000242 -0.000005003 3 6 0.000013958 0.000002089 -0.000007302 4 6 -0.000008153 0.000003215 -0.000001890 5 6 0.000000070 0.000003567 0.000007327 6 6 0.000027464 0.000004771 -0.000003528 7 6 -0.000018343 0.000002841 -0.000000212 8 6 0.000005967 -0.000003908 0.000009835 9 1 -0.000000777 -0.000002725 -0.000003174 10 1 0.000002175 -0.000007805 -0.000000246 11 6 -0.000017159 -0.000006808 0.000000113 12 6 -0.000014905 -0.000005883 0.000002531 13 6 0.000011397 -0.000000565 -0.000005548 14 1 -0.000002620 -0.000006495 0.000005258 15 1 -0.000004592 -0.000005939 0.000002098 16 1 -0.000005687 -0.000003704 0.000001306 17 1 0.000001878 -0.000000180 -0.000005292 18 1 0.000005425 0.000006498 0.000004844 19 1 0.000000744 0.000002383 0.000000213 20 1 0.000001636 0.000002780 0.000000138 21 1 0.000001380 0.000003004 -0.000002321 22 1 0.000001424 0.000003986 -0.000000500 23 1 0.000001972 0.000003786 -0.000002970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027464 RMS 0.000006601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016496 RMS 0.000003499 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 --- 0.00133 0.00403 0.00620 0.01422 0.01657 Eigenvalues --- 0.01675 0.01756 0.01896 0.02186 0.02263 Eigenvalues --- 0.02409 0.02553 0.02695 0.02765 0.03101 Eigenvalues --- 0.03269 0.05993 0.06093 0.09078 0.09151 Eigenvalues --- 0.11093 0.11645 0.11914 0.12066 0.12492 Eigenvalues --- 0.12752 0.12989 0.13519 0.14652 0.14858 Eigenvalues --- 0.17281 0.17630 0.18390 0.18745 0.19089 Eigenvalues --- 0.19296 0.20040 0.22084 0.27570 0.29243 Eigenvalues --- 0.31703 0.32797 0.32911 0.32931 0.33093 Eigenvalues --- 0.33753 0.34282 0.34834 0.34940 0.35110 Eigenvalues --- 0.35400 0.35830 0.36359 0.36739 0.37581 Eigenvalues --- 0.38368 0.40786 0.41974 0.45673 0.46777 Eigenvalues --- 0.50139 0.53797 0.62098 Angle between quadratic step and forces= 61.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026126 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67962 0.00000 0.00000 -0.00001 -0.00001 2.67960 R2 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R3 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R4 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 R5 2.58077 0.00000 0.00000 0.00002 0.00002 2.58079 R6 2.64533 -0.00001 0.00000 -0.00003 -0.00003 2.64531 R7 2.64999 0.00001 0.00000 0.00002 0.00002 2.65001 R8 2.63598 0.00000 0.00000 0.00002 0.00002 2.63599 R9 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R10 2.65270 0.00000 0.00000 -0.00002 -0.00002 2.65268 R11 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R12 2.66504 0.00001 0.00000 0.00004 0.00004 2.66508 R13 2.78358 -0.00002 0.00000 -0.00006 -0.00006 2.78352 R14 2.62295 -0.00001 0.00000 -0.00003 -0.00003 2.62292 R15 2.04969 0.00000 0.00000 0.00001 0.00001 2.04969 R16 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R17 2.54106 -0.00001 0.00000 -0.00001 -0.00001 2.54105 R18 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R19 2.84120 -0.00001 0.00000 -0.00003 -0.00003 2.84117 R20 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R21 2.07309 0.00000 0.00000 0.00000 0.00000 2.07308 R22 2.06678 0.00000 0.00000 0.00001 0.00001 2.06679 R23 2.07861 0.00000 0.00000 0.00001 0.00001 2.07861 A1 1.84898 0.00000 0.00000 0.00001 0.00001 1.84899 A2 1.94812 0.00000 0.00000 0.00001 0.00001 1.94813 A3 1.94838 0.00000 0.00000 0.00001 0.00001 1.94839 A4 1.90675 0.00000 0.00000 0.00000 0.00000 1.90675 A5 1.90646 0.00000 0.00000 -0.00001 -0.00001 1.90645 A6 1.90391 0.00000 0.00000 -0.00001 -0.00001 1.90390 A7 2.06312 0.00000 0.00000 -0.00001 -0.00001 2.06312 A8 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A9 2.02175 0.00000 0.00000 -0.00002 -0.00002 2.02172 A10 2.08240 0.00000 0.00000 0.00002 0.00002 2.08241 A11 2.08561 0.00000 0.00000 -0.00001 -0.00001 2.08560 A12 2.11380 0.00000 0.00000 0.00001 0.00001 2.11381 A13 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A14 2.13416 0.00000 0.00000 0.00000 0.00000 2.13416 A15 2.07194 0.00000 0.00000 -0.00001 -0.00001 2.07193 A16 2.07703 0.00000 0.00000 0.00001 0.00001 2.07703 A17 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A18 2.07764 0.00001 0.00000 0.00007 0.00007 2.07770 A19 2.16292 -0.00001 0.00000 -0.00007 -0.00007 2.16285 A20 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A21 2.08958 0.00000 0.00000 -0.00004 -0.00004 2.08954 A22 2.07305 0.00000 0.00000 0.00004 0.00004 2.07309 A23 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10156 A24 2.06756 0.00000 0.00000 -0.00002 -0.00002 2.06754 A25 2.11397 0.00000 0.00000 0.00003 0.00003 2.11399 A26 2.26052 0.00000 0.00000 -0.00004 -0.00004 2.26048 A27 1.98959 0.00001 0.00000 0.00009 0.00009 1.98968 A28 2.03268 -0.00001 0.00000 -0.00005 -0.00005 2.03262 A29 2.24407 0.00001 0.00000 0.00001 0.00001 2.24408 A30 2.03137 -0.00001 0.00000 -0.00006 -0.00006 2.03131 A31 2.00731 0.00000 0.00000 0.00004 0.00004 2.00736 A32 1.92302 0.00000 0.00000 0.00001 0.00001 1.92303 A33 1.96108 0.00000 0.00000 -0.00002 -0.00002 1.96106 A34 1.95201 0.00000 0.00000 0.00005 0.00005 1.95206 A35 1.88618 0.00000 0.00000 0.00003 0.00003 1.88621 A36 1.85752 0.00000 0.00000 -0.00002 -0.00002 1.85751 A37 1.87975 0.00000 0.00000 -0.00006 -0.00006 1.87969 D1 -3.13635 0.00000 0.00000 0.00017 0.00017 -3.13618 D2 -1.06264 0.00000 0.00000 0.00018 0.00018 -1.06247 D3 1.07333 0.00000 0.00000 0.00018 0.00018 1.07351 D4 -0.00598 0.00000 0.00000 -0.00017 -0.00017 -0.00615 D5 -3.13461 0.00000 0.00000 -0.00015 -0.00015 -3.13476 D6 -3.13923 0.00000 0.00000 -0.00003 -0.00003 -3.13926 D7 -0.00246 0.00000 0.00000 -0.00007 -0.00007 -0.00253 D8 -0.01102 0.00000 0.00000 -0.00005 -0.00005 -0.01106 D9 3.12575 0.00000 0.00000 -0.00008 -0.00008 3.12567 D10 -3.13887 0.00000 0.00000 0.00004 0.00004 -3.13883 D11 0.01697 0.00000 0.00000 0.00003 0.00003 0.01700 D12 0.01493 0.00000 0.00000 0.00005 0.00005 0.01498 D13 -3.11242 0.00000 0.00000 0.00004 0.00004 -3.11237 D14 -0.01431 0.00000 0.00000 0.00001 0.00001 -0.01431 D15 3.13921 0.00000 0.00000 -0.00002 -0.00002 3.13919 D16 3.13202 0.00000 0.00000 0.00004 0.00004 3.13206 D17 0.00236 0.00000 0.00000 0.00001 0.00001 0.00237 D18 0.03434 0.00000 0.00000 0.00003 0.00003 0.03438 D19 -3.14051 0.00000 0.00000 0.00004 0.00004 -3.14047 D20 -3.11921 0.00000 0.00000 0.00006 0.00006 -3.11915 D21 -0.01088 0.00000 0.00000 0.00007 0.00007 -0.01081 D22 -0.03016 0.00000 0.00000 -0.00002 -0.00002 -0.03019 D23 3.07456 0.00000 0.00000 -0.00011 -0.00011 3.07445 D24 -3.13671 0.00000 0.00000 -0.00004 -0.00004 -3.13675 D25 -0.03199 0.00000 0.00000 -0.00012 -0.00012 -0.03211 D26 2.61855 0.00000 0.00000 -0.00023 -0.00023 2.61831 D27 -0.49116 0.00000 0.00000 -0.00008 -0.00008 -0.49124 D28 -0.55876 0.00000 0.00000 -0.00022 -0.00022 -0.55899 D29 2.61472 0.00000 0.00000 -0.00007 -0.00007 2.61465 D30 0.00628 0.00000 0.00000 -0.00002 -0.00002 0.00626 D31 3.13324 0.00000 0.00000 -0.00001 -0.00001 3.13323 D32 -3.09878 0.00000 0.00000 0.00007 0.00007 -3.09872 D33 0.02818 0.00000 0.00000 0.00008 0.00008 0.02825 D34 -0.04710 0.00000 0.00000 -0.00004 -0.00004 -0.04713 D35 3.12814 0.00000 0.00000 0.00014 0.00014 3.12828 D36 3.06195 -0.00001 0.00000 -0.00019 -0.00019 3.06176 D37 -0.04600 0.00000 0.00000 -0.00001 -0.00001 -0.04601 D38 -2.43803 0.00000 0.00000 -0.00003 -0.00003 -2.43806 D39 -0.33374 0.00000 0.00000 0.00001 0.00001 -0.33373 D40 1.78287 0.00000 0.00000 -0.00005 -0.00005 1.78282 D41 0.67030 0.00000 0.00000 -0.00021 -0.00021 0.67009 D42 2.77459 0.00000 0.00000 -0.00017 -0.00017 2.77442 D43 -1.39198 0.00000 0.00000 -0.00023 -0.00023 -1.39221 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-6.325366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.418 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3657 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3949 -DE/DX = 0.0 ! ! R9 R(4,20) 1.0841 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4037 -DE/DX = 0.0 ! ! R11 R(5,19) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4103 -DE/DX = 0.0 ! ! R13 R(6,11) 1.473 -DE/DX = 0.0 ! ! R14 R(7,8) 1.388 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0846 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3447 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0906 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5035 -DE/DX = 0.0 ! ! R20 R(12,17) 1.09 -DE/DX = 0.0 ! ! R21 R(13,14) 1.097 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0937 -DE/DX = 0.0 ! ! R23 R(13,16) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,21) 105.9387 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.6191 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.6342 -DE/DX = 0.0 ! ! A4 A(21,1,22) 109.2489 -DE/DX = 0.0 ! ! A5 A(21,1,23) 109.2323 -DE/DX = 0.0 ! ! A6 A(22,1,23) 109.0858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2083 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8458 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8376 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.3125 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4965 -DE/DX = 0.0 ! ! A12 A(3,4,20) 121.1119 -DE/DX = 0.0 ! ! A13 A(5,4,20) 119.391 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.2785 -DE/DX = 0.0 ! ! A15 A(4,5,19) 118.7131 -DE/DX = 0.0 ! ! A16 A(6,5,19) 119.0049 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.0044 -DE/DX = 0.0 ! ! A18 A(5,6,11) 119.0399 -DE/DX = 0.0 ! ! A19 A(7,6,11) 123.926 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.4659 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.7243 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.7769 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.4109 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4626 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1214 -DE/DX = 0.0 ! ! A26 A(6,11,12) 129.5181 -DE/DX = 0.0 ! ! A27 A(6,11,18) 113.9953 -DE/DX = 0.0 ! ! A28 A(12,11,18) 116.4637 -DE/DX = 0.0 ! ! A29 A(11,12,13) 128.5755 -DE/DX = 0.0 ! ! A30 A(11,12,17) 116.3888 -DE/DX = 0.0 ! ! A31 A(13,12,17) 115.0107 -DE/DX = 0.0 ! ! A32 A(12,13,14) 110.1807 -DE/DX = 0.0 ! ! A33 A(12,13,15) 112.3617 -DE/DX = 0.0 ! ! A34 A(12,13,16) 111.8422 -DE/DX = 0.0 ! ! A35 A(14,13,15) 108.0701 -DE/DX = 0.0 ! ! A36 A(14,13,16) 106.4283 -DE/DX = 0.0 ! ! A37 A(15,13,16) 107.7019 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -179.6997 -DE/DX = 0.0 ! ! D2 D(22,1,2,3) -60.885 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 61.4973 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.3427 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.5999 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.8645 -DE/DX = 0.0 ! ! D7 D(2,3,4,20) -0.141 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.6311 -DE/DX = 0.0 ! ! D9 D(8,3,4,20) 179.0923 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.8438 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.9725 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.8553 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.3284 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.8202 -DE/DX = 0.0 ! ! D15 D(3,4,5,19) 179.8634 -DE/DX = 0.0 ! ! D16 D(20,4,5,6) 179.4516 -DE/DX = 0.0 ! ! D17 D(20,4,5,19) 0.1352 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.9678 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.938 -DE/DX = 0.0 ! ! D20 D(19,5,6,7) -178.7177 -DE/DX = 0.0 ! ! D21 D(19,5,6,11) -0.6234 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -1.7282 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 176.1592 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.7202 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -1.8328 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 150.0316 -DE/DX = 0.0 ! ! D27 D(5,6,11,18) -28.1412 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -32.0148 -DE/DX = 0.0 ! ! D29 D(7,6,11,18) 149.8124 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.3597 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 179.5214 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -177.5472 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 1.6145 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) -2.6985 -DE/DX = 0.0 ! ! D35 D(6,11,12,17) 179.2292 -DE/DX = 0.0 ! ! D36 D(18,11,12,13) 175.4368 -DE/DX = 0.0 ! ! D37 D(18,11,12,17) -2.6354 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -139.6889 -DE/DX = 0.0 ! ! D39 D(11,12,13,15) -19.1219 -DE/DX = 0.0 ! ! D40 D(11,12,13,16) 102.1509 -DE/DX = 0.0 ! ! D41 D(17,12,13,14) 38.4055 -DE/DX = 0.0 ! ! D42 D(17,12,13,15) 158.9725 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 4 13:17:44 2018.