Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67690/Gau-22051.inp -scrdir=/home/scan-user-1/run/67690/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 5-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3064300.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) 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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.3355 0.66948 -0.68485 C -2.33551 -0.66942 -0.68489 C -1.11752 -1.29707 -0.03871 C -1.03956 -0.77767 1.42523 C -1.03952 0.77759 1.42526 C -1.11748 1.29706 -0.03866 H -3.13709 -1.27827 -1.09401 H -3.13707 1.27837 -1.09393 H -1.89736 -1.16667 1.98179 H -0.1432 -1.17568 1.91475 H -1.8973 1.16661 1.98185 H -0.14313 1.17554 1.91479 H -1.13302 2.38934 -0.06413 H -1.13308 -2.38934 -0.06423 C 1.44802 1.15064 -0.18395 C 0.12393 0.76989 -0.82756 C 0.12394 -0.7699 -0.82755 C 1.44796 -1.15062 -0.18379 H 0.11091 1.19271 -1.83688 H 0.11098 -1.19274 -1.83687 O 2.15226 0.00001 0.16325 O 1.88933 -2.24163 0.03794 O 1.88926 2.24165 0.03801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3389 estimate D2E/DX2 ! ! R2 R(1,6) 1.5149 estimate D2E/DX2 ! ! R3 R(1,8) 1.0866 estimate D2E/DX2 ! ! R4 R(2,3) 1.5149 estimate D2E/DX2 ! ! R5 R(2,7) 1.0866 estimate D2E/DX2 ! ! R6 R(3,4) 1.5553 estimate D2E/DX2 ! ! R7 R(3,14) 1.0927 estimate D2E/DX2 ! ! R8 R(3,17) 1.5625 estimate D2E/DX2 ! ! R9 R(4,5) 1.5553 estimate D2E/DX2 ! ! R10 R(4,9) 1.094 estimate D2E/DX2 ! ! R11 R(4,10) 1.0961 estimate D2E/DX2 ! ! R12 R(5,6) 1.5553 estimate D2E/DX2 ! ! R13 R(5,11) 1.094 estimate D2E/DX2 ! ! R14 R(5,12) 1.0961 estimate D2E/DX2 ! ! R15 R(6,13) 1.0927 estimate D2E/DX2 ! ! R16 R(6,16) 1.5625 estimate D2E/DX2 ! ! R17 R(15,16) 1.5207 estimate D2E/DX2 ! ! R18 R(15,21) 1.393 estimate D2E/DX2 ! ! R19 R(15,23) 1.1976 estimate D2E/DX2 ! ! R20 R(16,17) 1.5398 estimate D2E/DX2 ! ! R21 R(16,19) 1.0944 estimate D2E/DX2 ! ! R22 R(17,18) 1.5207 estimate D2E/DX2 ! ! R23 R(17,20) 1.0944 estimate D2E/DX2 ! ! R24 R(18,21) 1.393 estimate D2E/DX2 ! ! R25 R(18,22) 1.1976 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4743 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.0811 estimate D2E/DX2 ! ! A3 A(6,1,8) 121.4382 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.4746 estimate D2E/DX2 ! ! A5 A(1,2,7) 124.081 estimate D2E/DX2 ! ! A6 A(3,2,7) 121.4381 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.6637 estimate D2E/DX2 ! ! A8 A(2,3,14) 113.1251 estimate D2E/DX2 ! ! A9 A(2,3,17) 106.4797 estimate D2E/DX2 ! ! A10 A(4,3,14) 110.887 estimate D2E/DX2 ! ! A11 A(4,3,17) 108.8265 estimate D2E/DX2 ! ! A12 A(14,3,17) 109.6811 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.5101 estimate D2E/DX2 ! ! A14 A(3,4,9) 108.7112 estimate D2E/DX2 ! ! A15 A(3,4,10) 109.8823 estimate D2E/DX2 ! ! A16 A(5,4,9) 110.8286 estimate D2E/DX2 ! ! A17 A(5,4,10) 111.2889 estimate D2E/DX2 ! ! A18 A(9,4,10) 106.5515 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.5103 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.8285 estimate D2E/DX2 ! ! A21 A(4,5,12) 111.289 estimate D2E/DX2 ! ! A22 A(6,5,11) 108.7109 estimate D2E/DX2 ! ! A23 A(6,5,12) 109.8825 estimate D2E/DX2 ! ! A24 A(11,5,12) 106.5514 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.6635 estimate D2E/DX2 ! ! A26 A(1,6,13) 113.1249 estimate D2E/DX2 ! ! A27 A(1,6,16) 106.4789 estimate D2E/DX2 ! ! A28 A(5,6,13) 110.8871 estimate D2E/DX2 ! ! A29 A(5,6,16) 108.8275 estimate D2E/DX2 ! ! A30 A(13,6,16) 109.6812 estimate D2E/DX2 ! ! A31 A(16,15,21) 109.8087 estimate D2E/DX2 ! ! A32 A(16,15,23) 128.8541 estimate D2E/DX2 ! ! A33 A(21,15,23) 121.3344 estimate D2E/DX2 ! ! A34 A(6,16,15) 113.1808 estimate D2E/DX2 ! ! A35 A(6,16,17) 109.7178 estimate D2E/DX2 ! ! A36 A(6,16,19) 109.0171 estimate D2E/DX2 ! ! A37 A(15,16,17) 104.4997 estimate D2E/DX2 ! ! A38 A(15,16,19) 107.6963 estimate D2E/DX2 ! ! A39 A(17,16,19) 112.7282 estimate D2E/DX2 ! ! A40 A(3,17,16) 109.7178 estimate D2E/DX2 ! ! A41 A(3,17,18) 113.1787 estimate D2E/DX2 ! ! A42 A(3,17,20) 109.0172 estimate D2E/DX2 ! ! A43 A(16,17,18) 104.4995 estimate D2E/DX2 ! ! A44 A(16,17,20) 112.7282 estimate D2E/DX2 ! ! A45 A(18,17,20) 107.6985 estimate D2E/DX2 ! ! A46 A(17,18,21) 109.8088 estimate D2E/DX2 ! ! A47 A(17,18,22) 128.8543 estimate D2E/DX2 ! ! A48 A(21,18,22) 121.3345 estimate D2E/DX2 ! ! A49 A(15,21,18) 111.3824 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0017 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 179.0919 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.0906 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -0.0004 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.992 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.1303 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 58.5846 estimate D2E/DX2 ! ! D8 D(8,1,6,5) 121.1269 estimate D2E/DX2 ! ! D9 D(8,1,6,13) -1.7509 estimate D2E/DX2 ! ! D10 D(8,1,6,16) -122.2966 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.99 estimate D2E/DX2 ! ! D12 D(1,2,3,14) -179.1321 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -58.5859 estimate D2E/DX2 ! ! D14 D(7,2,3,4) -121.1268 estimate D2E/DX2 ! ! D15 D(7,2,3,14) 1.7511 estimate D2E/DX2 ! ! D16 D(7,2,3,17) 122.2973 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.9639 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 66.2538 estimate D2E/DX2 ! ! D19 D(2,3,4,10) -177.4938 estimate D2E/DX2 ! ! D20 D(14,3,4,5) -179.2054 estimate D2E/DX2 ! ! D21 D(14,3,4,9) -57.9877 estimate D2E/DX2 ! ! D22 D(14,3,4,10) 58.2647 estimate D2E/DX2 ! ! D23 D(17,3,4,5) 60.0672 estimate D2E/DX2 ! ! D24 D(17,3,4,9) -178.7151 estimate D2E/DX2 ! ! D25 D(17,3,4,10) -62.4627 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 55.5976 estimate D2E/DX2 ! ! D27 D(2,3,17,18) 171.8786 estimate D2E/DX2 ! ! D28 D(2,3,17,20) -68.2956 estimate D2E/DX2 ! ! D29 D(4,3,17,16) -60.1988 estimate D2E/DX2 ! ! D30 D(4,3,17,18) 56.0822 estimate D2E/DX2 ! ! D31 D(4,3,17,20) 175.908 estimate D2E/DX2 ! ! D32 D(14,3,17,16) 178.3348 estimate D2E/DX2 ! ! D33 D(14,3,17,18) -65.3842 estimate D2E/DX2 ! ! D34 D(14,3,17,20) 54.4416 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0011 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 119.9301 estimate D2E/DX2 ! ! D37 D(3,4,5,12) -121.6873 estimate D2E/DX2 ! ! D38 D(9,4,5,6) -119.9282 estimate D2E/DX2 ! ! D39 D(9,4,5,11) 0.0008 estimate D2E/DX2 ! ! D40 D(9,4,5,12) 118.3833 estimate D2E/DX2 ! ! D41 D(10,4,5,6) 121.6891 estimate D2E/DX2 ! ! D42 D(10,4,5,11) -118.3819 estimate D2E/DX2 ! ! D43 D(10,4,5,12) 0.0006 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.9628 estimate D2E/DX2 ! ! D45 D(4,5,6,13) 179.204 estimate D2E/DX2 ! ! D46 D(4,5,6,16) -60.0678 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.2546 estimate D2E/DX2 ! ! D48 D(11,5,6,13) 57.9866 estimate D2E/DX2 ! ! D49 D(11,5,6,16) 178.7148 estimate D2E/DX2 ! ! D50 D(12,5,6,1) 177.4931 estimate D2E/DX2 ! ! D51 D(12,5,6,13) -58.2657 estimate D2E/DX2 ! ! D52 D(12,5,6,16) 62.4625 estimate D2E/DX2 ! ! D53 D(1,6,16,15) -171.8849 estimate D2E/DX2 ! ! D54 D(1,6,16,17) -55.6025 estimate D2E/DX2 ! ! D55 D(1,6,16,19) 68.2907 estimate D2E/DX2 ! ! D56 D(5,6,16,15) -56.0887 estimate D2E/DX2 ! ! D57 D(5,6,16,17) 60.1938 estimate D2E/DX2 ! ! D58 D(5,6,16,19) -175.913 estimate D2E/DX2 ! ! D59 D(13,6,16,15) 65.3785 estimate D2E/DX2 ! ! D60 D(13,6,16,17) -178.339 estimate D2E/DX2 ! ! D61 D(13,6,16,19) -54.4458 estimate D2E/DX2 ! ! D62 D(21,15,16,6) 119.1375 estimate D2E/DX2 ! ! D63 D(21,15,16,17) -0.192 estimate D2E/DX2 ! ! D64 D(21,15,16,19) -120.2852 estimate D2E/DX2 ! ! D65 D(23,15,16,6) -60.2564 estimate D2E/DX2 ! ! D66 D(23,15,16,17) -179.5859 estimate D2E/DX2 ! ! D67 D(23,15,16,19) 60.3209 estimate D2E/DX2 ! ! D68 D(16,15,21,18) 0.323 estimate D2E/DX2 ! ! D69 D(23,15,21,18) 179.7703 estimate D2E/DX2 ! ! D70 D(6,16,17,3) 0.0034 estimate D2E/DX2 ! ! D71 D(6,16,17,18) -121.635 estimate D2E/DX2 ! ! D72 D(6,16,17,20) 121.7 estimate D2E/DX2 ! ! D73 D(15,16,17,3) 121.6445 estimate D2E/DX2 ! ! D74 D(15,16,17,18) 0.0061 estimate D2E/DX2 ! ! D75 D(15,16,17,20) -116.6589 estimate D2E/DX2 ! ! D76 D(19,16,17,3) -121.693 estimate D2E/DX2 ! ! D77 D(19,16,17,18) 116.6686 estimate D2E/DX2 ! ! D78 D(19,16,17,20) 0.0036 estimate D2E/DX2 ! ! D79 D(3,17,18,21) -119.1466 estimate D2E/DX2 ! ! D80 D(3,17,18,22) 60.2776 estimate D2E/DX2 ! ! D81 D(16,17,18,21) 0.1816 estimate D2E/DX2 ! ! D82 D(16,17,18,22) 179.6059 estimate D2E/DX2 ! ! D83 D(20,17,18,21) 120.2757 estimate D2E/DX2 ! ! D84 D(20,17,18,22) -60.3 estimate D2E/DX2 ! ! D85 D(17,18,21,15) -0.3188 estimate D2E/DX2 ! ! D86 D(22,18,21,15) -179.7939 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335497 0.669481 -0.684847 2 6 0 -2.335506 -0.669420 -0.684893 3 6 0 -1.117520 -1.297066 -0.038709 4 6 0 -1.039562 -0.777670 1.425225 5 6 0 -1.039522 0.777593 1.425257 6 6 0 -1.117482 1.297059 -0.038655 7 1 0 -3.137087 -1.278269 -1.094015 8 1 0 -3.137066 1.278371 -1.093932 9 1 0 -1.897363 -1.166668 1.981786 10 1 0 -0.143197 -1.175679 1.914752 11 1 0 -1.897296 1.166609 1.981846 12 1 0 -0.143132 1.175538 1.914790 13 1 0 -1.133015 2.389336 -0.064129 14 1 0 -1.133083 -2.389341 -0.064231 15 6 0 1.448023 1.150635 -0.183950 16 6 0 0.123934 0.769891 -0.827558 17 6 0 0.123939 -0.769902 -0.827546 18 6 0 1.447963 -1.150623 -0.183792 19 1 0 0.110911 1.192711 -1.836883 20 1 0 0.110982 -1.192738 -1.836867 21 8 0 2.152258 0.000013 0.163254 22 8 0 1.889327 -2.241634 0.037943 23 8 0 1.889256 2.241653 0.038012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338901 0.000000 3 C 2.401722 1.514920 0.000000 4 C 2.868117 2.478666 1.555298 0.000000 5 C 2.478665 2.868127 2.540372 1.555263 0.000000 6 C 1.514919 2.401717 2.594125 2.540377 1.555301 7 H 2.145622 1.086559 2.278744 3.316139 3.869506 8 H 1.086559 2.145624 3.438741 3.869493 3.316140 9 H 3.267160 2.747799 2.169691 1.094030 2.196763 10 H 3.868942 3.438120 2.186333 1.096138 2.204150 11 H 2.747801 3.267190 3.280303 2.196760 1.094030 12 H 3.438120 3.868944 3.298388 2.204151 1.096138 13 H 2.188414 3.344745 3.686522 3.500976 2.196526 14 H 3.344750 2.188417 1.092684 2.196522 3.500971 15 C 3.846743 4.228314 3.548851 3.534952 2.986066 16 C 2.465613 2.853211 2.536888 2.970471 2.535521 17 C 2.853246 2.465627 1.562494 2.535502 2.970438 18 C 4.228286 3.846725 2.573752 2.985935 3.534775 19 H 2.754246 3.283225 3.307788 3.980872 3.483874 20 H 3.283332 2.754307 2.180246 3.483860 3.980869 21 O 4.615995 4.616007 3.523443 3.519244 3.519196 22 O 5.181327 4.565475 3.152652 3.556140 4.429281 23 O 4.565390 5.181269 4.644257 4.429294 3.556074 6 7 8 9 10 6 C 0.000000 7 H 3.438736 0.000000 8 H 2.278745 2.556640 0.000000 9 H 3.280297 3.318120 4.120087 0.000000 10 H 3.298403 4.245772 4.902835 1.755469 0.000000 11 H 2.169689 4.120125 3.318122 2.333277 2.927060 12 H 2.186338 4.902840 4.245777 2.927071 2.351217 13 H 1.092684 4.304451 2.512162 4.173148 4.195836 14 H 3.686522 2.512164 4.304456 2.503046 2.523732 15 C 2.573784 5.267924 4.676262 4.609980 3.514010 16 C 1.562494 3.860080 3.311137 3.965894 3.372961 17 C 2.536888 3.311153 3.860121 3.483595 2.784998 18 C 3.548763 4.676268 5.267908 3.985121 2.633687 19 H 2.180244 4.148142 3.332967 4.917526 4.443941 20 H 3.307836 3.333031 4.148270 4.314654 3.760258 21 O 3.523393 5.584971 5.584950 4.589949 3.117549 22 O 4.644256 5.241587 6.239888 4.390114 2.964764 23 O 3.152556 6.239829 5.241481 5.452833 4.396723 11 12 13 14 15 11 H 0.000000 12 H 1.755468 0.000000 13 H 2.503038 2.523746 0.000000 14 H 4.173156 4.195818 4.778677 0.000000 15 C 3.985234 2.633838 2.865396 4.382679 0.000000 16 C 3.483605 2.785022 2.187544 3.484753 1.520661 17 C 3.965873 3.372902 3.484756 2.187541 2.419892 18 C 4.609806 3.513781 4.382588 2.865400 2.301258 19 H 4.314657 3.760304 2.474251 4.185799 2.126459 20 H 4.917547 4.443899 4.185855 2.474226 3.164050 21 O 4.589892 3.117459 4.068610 4.068689 1.392993 22 O 5.452833 4.396647 5.530900 3.027742 3.428042 23 O 4.390010 2.964709 3.027601 5.530921 1.197612 16 17 18 19 20 16 C 0.000000 17 C 1.539793 0.000000 18 C 2.419889 1.520660 0.000000 19 H 1.094387 2.206985 3.164116 0.000000 20 H 2.206986 1.094389 2.126487 2.385449 0.000000 21 O 2.385062 2.385064 1.392995 3.096801 3.096764 22 O 3.596524 2.455944 1.197612 4.297960 2.788836 23 O 2.455943 3.596526 3.428042 2.788910 4.297961 21 22 23 21 O 0.000000 22 O 2.260490 0.000000 23 O 2.260488 4.483287 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.335497 0.669481 -0.684847 2 6 0 -2.335506 -0.669420 -0.684893 3 6 0 -1.117520 -1.297066 -0.038709 4 6 0 -1.039562 -0.777670 1.425225 5 6 0 -1.039522 0.777593 1.425257 6 6 0 -1.117482 1.297059 -0.038655 7 1 0 -3.137087 -1.278269 -1.094015 8 1 0 -3.137066 1.278371 -1.093932 9 1 0 -1.897363 -1.166668 1.981786 10 1 0 -0.143197 -1.175679 1.914752 11 1 0 -1.897296 1.166609 1.981846 12 1 0 -0.143132 1.175538 1.914790 13 1 0 -1.133015 2.389336 -0.064129 14 1 0 -1.133083 -2.389341 -0.064231 15 6 0 1.448023 1.150635 -0.183950 16 6 0 0.123934 0.769891 -0.827558 17 6 0 0.123939 -0.769902 -0.827546 18 6 0 1.447963 -1.150623 -0.183792 19 1 0 0.110911 1.192711 -1.836883 20 1 0 0.110982 -1.192738 -1.836867 21 8 0 2.152258 0.000013 0.163254 22 8 0 1.889327 -2.241634 0.037943 23 8 0 1.889256 2.241653 0.038012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702444 0.9073912 0.6735853 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4242027592 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=274985450. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755785476 A.U. after 14 cycles Convg = 0.8724D-08 -V/T = 2.0091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22043 -19.16119 -19.16119 -10.33625 -10.33623 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21948 -10.21945 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20045 -1.13835 -1.07385 Alpha occ. eigenvalues -- -1.03466 -0.89384 -0.79623 -0.78103 -0.75890 Alpha occ. eigenvalues -- -0.68886 -0.63766 -0.63504 -0.60872 -0.56760 Alpha occ. eigenvalues -- -0.54156 -0.51264 -0.51215 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46034 -0.43991 -0.43847 -0.42619 -0.42170 Alpha occ. eigenvalues -- -0.40776 -0.40619 -0.40229 -0.37926 -0.37770 Alpha occ. eigenvalues -- -0.33378 -0.33008 -0.32986 -0.32216 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26434 Alpha virt. eigenvalues -- -0.03117 -0.00782 0.00140 0.06852 0.09688 Alpha virt. eigenvalues -- 0.10859 0.12219 0.12633 0.14253 0.14455 Alpha virt. eigenvalues -- 0.15694 0.16545 0.17181 0.17863 0.18641 Alpha virt. eigenvalues -- 0.18913 0.20843 0.21273 0.22502 0.24734 Alpha virt. eigenvalues -- 0.25032 0.27227 0.33493 0.33959 0.34174 Alpha virt. eigenvalues -- 0.36545 0.39372 0.41766 0.45280 0.47234 Alpha virt. eigenvalues -- 0.49939 0.52030 0.53934 0.55501 0.57754 Alpha virt. eigenvalues -- 0.58036 0.59495 0.59960 0.61229 0.62183 Alpha virt. eigenvalues -- 0.62473 0.62550 0.63940 0.66104 0.67602 Alpha virt. eigenvalues -- 0.70110 0.70120 0.70215 0.74757 0.75651 Alpha virt. eigenvalues -- 0.77332 0.79171 0.80721 0.81535 0.82991 Alpha virt. eigenvalues -- 0.83153 0.83516 0.84014 0.85496 0.85846 Alpha virt. eigenvalues -- 0.85970 0.87642 0.89150 0.90612 0.94620 Alpha virt. eigenvalues -- 0.94733 0.97310 0.98022 1.00593 1.01374 Alpha virt. eigenvalues -- 1.02124 1.06460 1.07395 1.07651 1.11045 Alpha virt. eigenvalues -- 1.12723 1.17551 1.19632 1.22353 1.24053 Alpha virt. eigenvalues -- 1.28447 1.33083 1.36368 1.39466 1.39563 Alpha virt. eigenvalues -- 1.45517 1.48292 1.52908 1.56839 1.60440 Alpha virt. eigenvalues -- 1.60812 1.62715 1.66306 1.67763 1.68144 Alpha virt. eigenvalues -- 1.70414 1.71800 1.72576 1.72916 1.76187 Alpha virt. eigenvalues -- 1.76454 1.77683 1.78928 1.80596 1.84450 Alpha virt. eigenvalues -- 1.85318 1.86646 1.88107 1.89118 1.89877 Alpha virt. eigenvalues -- 1.95069 1.97359 1.98925 1.99850 2.00291 Alpha virt. eigenvalues -- 2.02225 2.04290 2.05552 2.05653 2.11062 Alpha virt. eigenvalues -- 2.14022 2.16964 2.20934 2.22361 2.24398 Alpha virt. eigenvalues -- 2.26601 2.31775 2.33406 2.34509 2.38653 Alpha virt. eigenvalues -- 2.41851 2.44113 2.44562 2.45643 2.49755 Alpha virt. eigenvalues -- 2.53182 2.58688 2.60769 2.61405 2.64844 Alpha virt. eigenvalues -- 2.65895 2.69562 2.71382 2.73220 2.73637 Alpha virt. eigenvalues -- 2.74191 2.80632 2.81070 2.84857 2.88762 Alpha virt. eigenvalues -- 2.95469 2.98664 3.00501 3.13791 3.22301 Alpha virt. eigenvalues -- 4.04338 4.11543 4.12401 4.23888 4.25429 Alpha virt. eigenvalues -- 4.34733 4.41114 4.43042 4.52479 4.59067 Alpha virt. eigenvalues -- 4.63940 4.87443 4.97914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941951 0.663005 -0.045181 -0.031612 -0.036236 0.382194 2 C 0.663005 4.941945 0.382196 -0.036236 -0.031613 -0.045182 3 C -0.045181 0.382196 4.932306 0.373577 -0.039977 -0.002646 4 C -0.031612 -0.036236 0.373577 5.102594 0.344820 -0.039975 5 C -0.036236 -0.031613 -0.039977 0.344820 5.102589 0.373572 6 C 0.382194 -0.045182 -0.002646 -0.039975 0.373572 4.932304 7 H -0.045125 0.369385 -0.045120 0.003508 -0.000171 0.005426 8 H 0.369385 -0.045124 0.005426 -0.000171 0.003508 -0.045120 9 H 0.001937 -0.003986 -0.030654 0.371889 -0.029383 0.001431 10 H 0.000992 0.004613 -0.031847 0.364686 -0.032673 0.001195 11 H -0.003987 0.001937 0.001431 -0.029384 0.371890 -0.030654 12 H 0.004613 0.000992 0.001195 -0.032672 0.364687 -0.031845 13 H -0.032810 0.006238 -0.000119 0.005095 -0.037227 0.371795 14 H 0.006238 -0.032810 0.371796 -0.037229 0.005095 -0.000119 15 C 0.003904 0.000899 0.000229 0.001737 -0.006730 -0.024663 16 C -0.038514 -0.027338 -0.036451 -0.022892 -0.039348 0.341982 17 C -0.027337 -0.038511 0.341970 -0.039349 -0.022891 -0.036453 18 C 0.000899 0.003903 -0.024662 -0.006732 0.001738 0.000227 19 H -0.003667 0.000372 0.002397 0.000050 0.004893 -0.024725 20 H 0.000372 -0.003666 -0.024723 0.004893 0.000050 0.002397 21 O -0.000119 -0.000119 0.000160 0.001002 0.001004 0.000157 22 O -0.000008 0.000078 0.002067 -0.002610 0.000036 -0.000012 23 O 0.000079 -0.000008 -0.000012 0.000036 -0.002610 0.002067 7 8 9 10 11 12 1 C -0.045125 0.369385 0.001937 0.000992 -0.003987 0.004613 2 C 0.369385 -0.045124 -0.003986 0.004613 0.001937 0.000992 3 C -0.045120 0.005426 -0.030654 -0.031847 0.001431 0.001195 4 C 0.003508 -0.000171 0.371889 0.364686 -0.029384 -0.032672 5 C -0.000171 0.003508 -0.029383 -0.032673 0.371890 0.364687 6 C 0.005426 -0.045120 0.001431 0.001195 -0.030654 -0.031845 7 H 0.579948 -0.006437 0.000542 -0.000169 -0.000011 0.000018 8 H -0.006437 0.579947 -0.000011 0.000018 0.000542 -0.000169 9 H 0.000542 -0.000011 0.569867 -0.032940 -0.010147 0.003836 10 H -0.000169 0.000018 -0.032940 0.566147 0.003836 -0.007228 11 H -0.000011 0.000542 -0.010147 0.003836 0.569867 -0.032940 12 H 0.000018 -0.000169 0.003836 -0.007228 -0.032940 0.566142 13 H -0.000122 -0.005361 -0.000138 -0.000129 -0.002651 -0.001351 14 H -0.005361 -0.000122 -0.002651 -0.001351 -0.000138 -0.000129 15 C 0.000012 -0.000113 -0.000042 -0.000545 0.000107 0.009801 16 C 0.000050 0.003103 0.000128 0.001811 0.005467 -0.010558 17 C 0.003103 0.000050 0.005468 -0.010559 0.000128 0.001811 18 C -0.000113 0.000012 0.000107 0.009805 -0.000042 -0.000545 19 H -0.000010 0.000684 0.000012 -0.000015 -0.000150 0.000081 20 H 0.000684 -0.000010 -0.000150 0.000081 0.000012 -0.000015 21 O 0.000000 0.000000 0.000015 -0.000534 0.000015 -0.000533 22 O 0.000001 0.000000 -0.000007 0.001689 -0.000001 -0.000002 23 O 0.000000 0.000001 -0.000001 -0.000002 -0.000007 0.001690 13 14 15 16 17 18 1 C -0.032810 0.006238 0.003904 -0.038514 -0.027337 0.000899 2 C 0.006238 -0.032810 0.000899 -0.027338 -0.038511 0.003903 3 C -0.000119 0.371796 0.000229 -0.036451 0.341970 -0.024662 4 C 0.005095 -0.037229 0.001737 -0.022892 -0.039349 -0.006732 5 C -0.037227 0.005095 -0.006730 -0.039348 -0.022891 0.001738 6 C 0.371795 -0.000119 -0.024663 0.341982 -0.036453 0.000227 7 H -0.000122 -0.005361 0.000012 0.000050 0.003103 -0.000113 8 H -0.005361 -0.000122 -0.000113 0.003103 0.000050 0.000012 9 H -0.000138 -0.002651 -0.000042 0.000128 0.005468 0.000107 10 H -0.000129 -0.001351 -0.000545 0.001811 -0.010559 0.009805 11 H -0.002651 -0.000138 0.000107 0.005467 0.000128 -0.000042 12 H -0.001351 -0.000129 0.009801 -0.010558 0.001811 -0.000545 13 H 0.582257 -0.000001 -0.002349 -0.040443 0.005691 -0.000080 14 H -0.000001 0.582261 -0.000080 0.005691 -0.040444 -0.002348 15 C -0.002349 -0.000080 4.385650 0.281856 -0.039996 -0.015385 16 C -0.040443 0.005691 0.281856 5.427682 0.242109 -0.039999 17 C 0.005691 -0.040444 -0.039996 0.242109 5.427663 0.281860 18 C -0.000080 -0.002348 -0.015385 -0.039999 0.281860 4.385638 19 H -0.003493 -0.000129 -0.028596 0.356981 -0.028814 0.003706 20 H -0.000129 -0.003494 0.003705 -0.028816 0.356993 -0.028598 21 O 0.000087 0.000087 0.208914 -0.091152 -0.091158 0.208916 22 O 0.000001 0.003686 -0.000011 0.003333 -0.075045 0.598819 23 O 0.003687 0.000001 0.598818 -0.075052 0.003333 -0.000011 19 20 21 22 23 1 C -0.003667 0.000372 -0.000119 -0.000008 0.000079 2 C 0.000372 -0.003666 -0.000119 0.000078 -0.000008 3 C 0.002397 -0.024723 0.000160 0.002067 -0.000012 4 C 0.000050 0.004893 0.001002 -0.002610 0.000036 5 C 0.004893 0.000050 0.001004 0.000036 -0.002610 6 C -0.024725 0.002397 0.000157 -0.000012 0.002067 7 H -0.000010 0.000684 0.000000 0.000001 0.000000 8 H 0.000684 -0.000010 0.000000 0.000000 0.000001 9 H 0.000012 -0.000150 0.000015 -0.000007 -0.000001 10 H -0.000015 0.000081 -0.000534 0.001689 -0.000002 11 H -0.000150 0.000012 0.000015 -0.000001 -0.000007 12 H 0.000081 -0.000015 -0.000533 -0.000002 0.001690 13 H -0.003493 -0.000129 0.000087 0.000001 0.003687 14 H -0.000129 -0.003494 0.000087 0.003686 0.000001 15 C -0.028596 0.003705 0.208914 -0.000011 0.598818 16 C 0.356981 -0.028816 -0.091152 0.003333 -0.075052 17 C -0.028814 0.356993 -0.091158 -0.075045 0.003333 18 C 0.003706 -0.028598 0.208916 0.598819 -0.000011 19 H 0.539898 -0.006644 0.001874 -0.000036 -0.000879 20 H -0.006644 0.539885 0.001874 -0.000881 -0.000036 21 O 0.001874 0.001874 8.336641 -0.064899 -0.064899 22 O -0.000036 -0.000881 -0.064899 7.969804 -0.000031 23 O -0.000879 -0.000036 -0.064899 -0.000031 7.969802 Mulliken atomic charges: 1 1 C -0.110973 2 C -0.110971 3 C -0.133360 4 C -0.295024 5 C -0.295022 6 C -0.133354 7 H 0.139964 8 H 0.139965 9 H 0.154878 10 H 0.163119 11 H 0.154878 12 H 0.163122 13 H 0.151553 14 H 0.151552 15 C 0.622880 16 C -0.219631 17 C -0.219623 18 C 0.622887 19 H 0.186211 20 H 0.186218 21 O -0.447333 22 O -0.435971 23 O -0.435966 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028992 2 C 0.028993 3 C 0.018192 4 C 0.022973 5 C 0.022979 6 C 0.018199 15 C 0.622880 16 C -0.033420 17 C -0.033405 18 C 0.622887 21 O -0.447333 22 O -0.435971 23 O -0.435966 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1834.0493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5536 Y= 0.0000 Z= -1.3860 Tot= 4.7598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1673 YY= -82.5534 ZZ= -70.1426 XY= 0.0003 XZ= -2.0134 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2129 YY= -4.5989 ZZ= 7.8118 XY= 0.0003 XZ= -2.0134 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1306 YYY= -0.0002 ZZZ= -0.2651 XYY= -25.4842 XXY= 0.0015 XXZ= -7.5372 XZZ= 8.7737 YZZ= -0.0002 YYZ= -3.3330 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.8778 YYYY= -841.2077 ZZZZ= -365.8204 XXXY= 0.0029 XXXZ= 5.4147 YYYX= -0.0006 YYYZ= -0.0001 ZZZX= -5.7411 ZZZY= 0.0013 XXYY= -360.9385 XXZZ= -248.0603 YYZZ= -182.7309 XXYZ= -0.0016 YYXZ= 0.5882 ZZXY= 0.0001 N-N= 8.324242027592D+02 E-N=-3.092121735544D+03 KE= 6.072041178222D+02 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 0.000005144 -0.000003610 0.000001050 2 6 0.000002550 0.000001868 0.000004216 3 6 0.000014582 0.000014592 -0.000012635 4 6 -0.000003465 -0.000001303 -0.000006653 5 6 -0.000001817 0.000002543 -0.000006874 6 6 0.000017093 -0.000011631 -0.000008728 7 1 -0.000003758 -0.000006350 0.000001300 8 1 -0.000003296 0.000006332 0.000001121 9 1 -0.000002699 -0.000006064 -0.000001053 10 1 0.000007400 -0.000002713 0.000000981 11 1 -0.000002922 0.000006322 -0.000000957 12 1 0.000007451 0.000002574 0.000000252 13 1 -0.000000770 0.000009121 0.000000058 14 1 -0.000001234 -0.000009558 -0.000000371 15 6 -0.000012872 -0.000018288 0.000033418 16 6 -0.000021795 0.000007802 0.000011143 17 6 -0.000034498 -0.000007276 0.000030606 18 6 0.000022245 0.000017159 -0.000033775 19 1 0.000000288 0.000002358 -0.000007373 20 1 0.000006443 -0.000004225 -0.000003921 21 8 -0.000001076 -0.000000929 -0.000011555 22 8 -0.000002882 -0.000016185 0.000017245 23 8 0.000009886 0.000017461 -0.000007496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034498 RMS 0.000011709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024184 RMS 0.000004692 Search for a local minimum. Step number 1 out of a maximum of 138 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 --- 0.00333 0.00531 0.00722 0.00782 0.01165 Eigenvalues --- 0.01198 0.01647 0.01869 0.01927 0.02790 Eigenvalues --- 0.03062 0.03476 0.04122 0.04389 0.04443 Eigenvalues --- 0.04897 0.04943 0.05124 0.05140 0.05423 Eigenvalues --- 0.05646 0.06354 0.07551 0.07758 0.07773 Eigenvalues --- 0.07858 0.08258 0.08711 0.09271 0.10516 Eigenvalues --- 0.12065 0.15753 0.15998 0.16005 0.19093 Eigenvalues --- 0.21822 0.23190 0.24029 0.24998 0.24999 Eigenvalues --- 0.25495 0.25572 0.26804 0.27206 0.27993 Eigenvalues --- 0.29135 0.30140 0.30240 0.34113 0.34113 Eigenvalues --- 0.34310 0.34311 0.34351 0.34351 0.34504 Eigenvalues --- 0.34504 0.35213 0.35213 0.43012 0.45475 Eigenvalues --- 0.51544 1.06032 1.06032 RFO step: Lambda=-7.22086616D-08 EMin= 3.32984317D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014944 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53016 0.00001 0.00000 0.00001 0.00001 2.53016 R2 2.86278 0.00000 0.00000 0.00000 0.00000 2.86278 R3 2.05330 0.00001 0.00000 0.00002 0.00002 2.05331 R4 2.86278 0.00000 0.00000 -0.00001 -0.00001 2.86277 R5 2.05330 0.00001 0.00000 0.00002 0.00002 2.05332 R6 2.93909 -0.00001 0.00000 -0.00002 -0.00002 2.93907 R7 2.06487 0.00001 0.00000 0.00003 0.00003 2.06490 R8 2.95268 -0.00002 0.00000 -0.00008 -0.00008 2.95260 R9 2.93902 0.00001 0.00000 0.00004 0.00004 2.93907 R10 2.06742 0.00000 0.00000 0.00001 0.00001 2.06743 R11 2.07140 0.00001 0.00000 0.00002 0.00002 2.07142 R12 2.93909 -0.00001 0.00000 -0.00003 -0.00003 2.93906 R13 2.06742 0.00000 0.00000 0.00001 0.00001 2.06743 R14 2.07140 0.00001 0.00000 0.00002 0.00002 2.07142 R15 2.06487 0.00001 0.00000 0.00003 0.00003 2.06490 R16 2.95269 -0.00002 0.00000 -0.00009 -0.00009 2.95259 R17 2.87363 0.00001 0.00000 0.00002 0.00002 2.87366 R18 2.63237 0.00000 0.00000 0.00000 0.00000 2.63237 R19 2.26316 0.00002 0.00000 0.00002 0.00002 2.26318 R20 2.90979 0.00001 0.00000 0.00002 0.00002 2.90981 R21 2.06809 0.00001 0.00000 0.00002 0.00002 2.06811 R22 2.87363 0.00001 0.00000 0.00002 0.00002 2.87366 R23 2.06810 0.00000 0.00000 0.00001 0.00001 2.06811 R24 2.63238 0.00000 0.00000 -0.00001 -0.00001 2.63237 R25 2.26316 0.00002 0.00000 0.00002 0.00002 2.26317 A1 1.99795 0.00000 0.00000 0.00001 0.00001 1.99797 A2 2.16562 0.00000 0.00000 0.00002 0.00002 2.16564 A3 2.11950 0.00000 0.00000 -0.00003 -0.00003 2.11946 A4 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 A5 2.16562 0.00000 0.00000 0.00003 0.00003 2.16565 A6 2.11949 0.00000 0.00000 -0.00002 -0.00002 2.11947 A7 1.87909 0.00000 0.00000 -0.00002 -0.00002 1.87907 A8 1.97441 0.00000 0.00000 -0.00001 -0.00001 1.97440 A9 1.85842 0.00000 0.00000 -0.00001 -0.00001 1.85841 A10 1.93534 0.00000 0.00000 0.00001 0.00001 1.93536 A11 1.89938 0.00000 0.00000 0.00001 0.00001 1.89939 A12 1.91430 0.00000 0.00000 0.00001 0.00001 1.91431 A13 1.91131 0.00000 0.00000 0.00001 0.00001 1.91132 A14 1.89737 0.00000 0.00000 -0.00004 -0.00004 1.89733 A15 1.91781 0.00000 0.00000 -0.00002 -0.00002 1.91779 A16 1.93432 0.00000 0.00000 0.00004 0.00004 1.93437 A17 1.94236 0.00000 0.00000 0.00000 0.00000 1.94236 A18 1.85967 0.00000 0.00000 0.00001 0.00001 1.85968 A19 1.91132 0.00000 0.00000 -0.00001 -0.00001 1.91131 A20 1.93432 0.00000 0.00000 0.00006 0.00006 1.93438 A21 1.94236 0.00000 0.00000 -0.00001 -0.00001 1.94235 A22 1.89736 0.00000 0.00000 -0.00003 -0.00003 1.89734 A23 1.91781 0.00000 0.00000 -0.00003 -0.00003 1.91778 A24 1.85967 0.00000 0.00000 0.00001 0.00001 1.85969 A25 1.87908 0.00000 0.00000 -0.00001 -0.00001 1.87907 A26 1.97440 0.00000 0.00000 0.00001 0.00001 1.97441 A27 1.85841 0.00000 0.00000 0.00005 0.00005 1.85846 A28 1.93535 0.00000 0.00000 0.00000 0.00000 1.93535 A29 1.89940 0.00000 0.00000 -0.00006 -0.00006 1.89934 A30 1.91430 0.00000 0.00000 0.00001 0.00001 1.91431 A31 1.91652 0.00000 0.00000 0.00001 0.00001 1.91653 A32 2.24893 0.00000 0.00000 -0.00001 -0.00001 2.24892 A33 2.11769 0.00000 0.00000 0.00001 0.00001 2.11769 A34 1.97538 0.00000 0.00000 -0.00005 -0.00005 1.97533 A35 1.91494 0.00000 0.00000 0.00001 0.00001 1.91495 A36 1.90271 0.00000 0.00000 0.00002 0.00002 1.90273 A37 1.82386 0.00000 0.00000 -0.00001 -0.00001 1.82385 A38 1.87966 0.00000 0.00000 0.00003 0.00003 1.87968 A39 1.96748 0.00000 0.00000 0.00000 0.00000 1.96748 A40 1.91494 0.00000 0.00000 0.00001 0.00001 1.91495 A41 1.97534 0.00001 0.00000 0.00009 0.00009 1.97543 A42 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A43 1.82386 0.00000 0.00000 0.00000 0.00000 1.82386 A44 1.96748 0.00000 0.00000 0.00001 0.00001 1.96749 A45 1.87969 -0.00001 0.00000 -0.00011 -0.00011 1.87958 A46 1.91652 0.00000 0.00000 0.00000 0.00000 1.91652 A47 2.24893 0.00000 0.00000 -0.00001 -0.00001 2.24892 A48 2.11769 0.00000 0.00000 0.00001 0.00001 2.11769 A49 1.94399 0.00000 0.00000 0.00001 0.00001 1.94400 D1 0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00010 D2 3.12574 0.00000 0.00000 -0.00011 -0.00011 3.12563 D3 -3.12572 0.00000 0.00000 0.00001 0.00001 -3.12571 D4 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D5 -1.01215 0.00000 0.00000 0.00006 0.00006 -1.01209 D6 3.12641 0.00000 0.00000 0.00007 0.00007 3.12648 D7 1.02249 0.00000 0.00000 0.00001 0.00001 1.02251 D8 2.11406 0.00000 0.00000 -0.00007 -0.00007 2.11399 D9 -0.03056 0.00000 0.00000 -0.00007 -0.00007 -0.03063 D10 -2.13448 0.00000 0.00000 -0.00012 -0.00012 -2.13460 D11 1.01212 0.00000 0.00000 0.00008 0.00008 1.01220 D12 -3.12644 0.00000 0.00000 0.00008 0.00008 -3.12637 D13 -1.02252 0.00000 0.00000 0.00008 0.00008 -1.02243 D14 -2.11406 0.00000 0.00000 0.00006 0.00006 -2.11400 D15 0.03056 0.00000 0.00000 0.00006 0.00006 0.03062 D16 2.13449 0.00000 0.00000 0.00007 0.00007 2.13456 D17 -0.95930 0.00000 0.00000 0.00005 0.00005 -0.95925 D18 1.15635 0.00000 0.00000 0.00008 0.00008 1.15643 D19 -3.09785 0.00000 0.00000 0.00006 0.00006 -3.09779 D20 -3.12772 0.00000 0.00000 0.00006 0.00006 -3.12766 D21 -1.01208 0.00000 0.00000 0.00010 0.00010 -1.01198 D22 1.01691 0.00000 0.00000 0.00007 0.00007 1.01698 D23 1.04837 0.00000 0.00000 0.00003 0.00003 1.04840 D24 -3.11917 0.00000 0.00000 0.00007 0.00007 -3.11910 D25 -1.09018 0.00000 0.00000 0.00004 0.00004 -1.09014 D26 0.97036 0.00000 0.00000 0.00016 0.00016 0.97052 D27 2.99985 0.00000 0.00000 0.00022 0.00022 3.00007 D28 -1.19198 0.00000 0.00000 0.00014 0.00014 -1.19184 D29 -1.05067 0.00000 0.00000 0.00018 0.00018 -1.05049 D30 0.97882 0.00000 0.00000 0.00025 0.00025 0.97907 D31 3.07017 0.00000 0.00000 0.00016 0.00016 3.07034 D32 3.11253 0.00000 0.00000 0.00015 0.00015 3.11268 D33 -1.14117 0.00000 0.00000 0.00022 0.00022 -1.14095 D34 0.95018 0.00000 0.00000 0.00013 0.00013 0.95032 D35 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D36 2.09318 0.00000 0.00000 -0.00010 -0.00010 2.09308 D37 -2.12384 0.00000 0.00000 -0.00005 -0.00005 -2.12389 D38 -2.09314 0.00000 0.00000 -0.00008 -0.00008 -2.09322 D39 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D40 2.06618 0.00000 0.00000 -0.00003 -0.00003 2.06615 D41 2.12387 0.00000 0.00000 -0.00012 -0.00012 2.12375 D42 -2.06615 0.00000 0.00000 -0.00012 -0.00012 -2.06627 D43 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D44 0.95928 0.00000 0.00000 0.00006 0.00006 0.95934 D45 3.12770 0.00000 0.00000 0.00006 0.00006 3.12776 D46 -1.04838 0.00000 0.00000 0.00004 0.00004 -1.04835 D47 -1.15636 0.00000 0.00000 0.00001 0.00001 -1.15636 D48 1.01206 0.00000 0.00000 0.00000 0.00000 1.01206 D49 3.11916 0.00000 0.00000 -0.00002 -0.00002 3.11914 D50 3.09784 0.00000 0.00000 0.00002 0.00002 3.09786 D51 -1.01693 0.00000 0.00000 0.00002 0.00002 -1.01691 D52 1.09018 0.00000 0.00000 0.00000 0.00000 1.09017 D53 -2.99996 0.00000 0.00000 0.00025 0.00025 -2.99971 D54 -0.97045 0.00000 0.00000 0.00021 0.00021 -0.97023 D55 1.19190 0.00000 0.00000 0.00024 0.00024 1.19213 D56 -0.97893 0.00000 0.00000 0.00023 0.00023 -0.97870 D57 1.05058 0.00000 0.00000 0.00019 0.00019 1.05077 D58 -3.07026 0.00000 0.00000 0.00022 0.00022 -3.07004 D59 1.14107 0.00000 0.00000 0.00020 0.00020 1.14127 D60 -3.11260 0.00000 0.00000 0.00017 0.00017 -3.11244 D61 -0.95026 0.00000 0.00000 0.00019 0.00019 -0.95007 D62 2.07934 0.00001 0.00000 0.00048 0.00048 2.07982 D63 -0.00335 0.00001 0.00000 0.00050 0.00050 -0.00286 D64 -2.09937 0.00001 0.00000 0.00049 0.00049 -2.09889 D65 -1.05167 0.00000 0.00000 -0.00059 -0.00059 -1.05226 D66 -3.13436 -0.00001 0.00000 -0.00057 -0.00057 -3.13493 D67 1.05280 0.00000 0.00000 -0.00058 -0.00058 1.05222 D68 0.00564 0.00000 0.00000 -0.00035 -0.00035 0.00528 D69 3.13758 0.00001 0.00000 0.00062 0.00062 3.13820 D70 0.00006 0.00000 0.00000 -0.00026 -0.00026 -0.00020 D71 -2.12293 0.00000 0.00000 -0.00038 -0.00038 -2.12331 D72 2.12407 0.00000 0.00000 -0.00025 -0.00025 2.12382 D73 2.12310 0.00000 0.00000 -0.00032 -0.00032 2.12278 D74 0.00011 -0.00001 0.00000 -0.00044 -0.00044 -0.00033 D75 -2.03608 0.00000 0.00000 -0.00031 -0.00031 -2.03639 D76 -2.12394 0.00000 0.00000 -0.00030 -0.00030 -2.12424 D77 2.03625 0.00000 0.00000 -0.00041 -0.00041 2.03584 D78 0.00006 0.00000 0.00000 -0.00029 -0.00029 -0.00022 D79 -2.07950 0.00000 0.00000 0.00019 0.00019 -2.07931 D80 1.05204 -0.00001 0.00000 -0.00092 -0.00092 1.05113 D81 0.00317 0.00000 0.00000 0.00026 0.00026 0.00343 D82 3.13471 -0.00001 0.00000 -0.00085 -0.00085 3.13386 D83 2.09921 0.00000 0.00000 0.00022 0.00022 2.09942 D84 -1.05243 -0.00001 0.00000 -0.00090 -0.00090 -1.05333 D85 -0.00556 0.00000 0.00000 0.00005 0.00005 -0.00551 D86 -3.13800 0.00001 0.00000 0.00107 0.00107 -3.13693 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.610430D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3389 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5149 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5149 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5553 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5625 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5553 -DE/DX = 0.0 ! ! R10 R(4,9) 1.094 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0961 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5553 -DE/DX = 0.0 ! ! R13 R(5,11) 1.094 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0961 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0927 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5625 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5207 -DE/DX = 0.0 ! ! R18 R(15,21) 1.393 -DE/DX = 0.0 ! ! R19 R(15,23) 1.1976 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5398 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R22 R(17,18) 1.5207 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R24 R(18,21) 1.393 -DE/DX = 0.0 ! ! R25 R(18,22) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4743 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.0811 -DE/DX = 0.0 ! ! A3 A(6,1,8) 121.4382 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4746 -DE/DX = 0.0 ! ! A5 A(1,2,7) 124.081 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.4381 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.6637 -DE/DX = 0.0 ! ! A8 A(2,3,14) 113.1251 -DE/DX = 0.0 ! ! A9 A(2,3,17) 106.4797 -DE/DX = 0.0 ! ! A10 A(4,3,14) 110.887 -DE/DX = 0.0 ! ! A11 A(4,3,17) 108.8265 -DE/DX = 0.0 ! ! A12 A(14,3,17) 109.6811 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.5101 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.7112 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.8823 -DE/DX = 0.0 ! ! A16 A(5,4,9) 110.8286 -DE/DX = 0.0 ! ! A17 A(5,4,10) 111.2889 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.5515 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5103 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8285 -DE/DX = 0.0 ! ! A21 A(4,5,12) 111.289 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.7109 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.8825 -DE/DX = 0.0 ! ! A24 A(11,5,12) 106.5514 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.6635 -DE/DX = 0.0 ! ! A26 A(1,6,13) 113.1249 -DE/DX = 0.0 ! ! A27 A(1,6,16) 106.4789 -DE/DX = 0.0 ! ! A28 A(5,6,13) 110.8871 -DE/DX = 0.0 ! ! A29 A(5,6,16) 108.8275 -DE/DX = 0.0 ! ! A30 A(13,6,16) 109.6812 -DE/DX = 0.0 ! ! A31 A(16,15,21) 109.8087 -DE/DX = 0.0 ! ! A32 A(16,15,23) 128.8541 -DE/DX = 0.0 ! ! A33 A(21,15,23) 121.3344 -DE/DX = 0.0 ! ! A34 A(6,16,15) 113.1808 -DE/DX = 0.0 ! ! A35 A(6,16,17) 109.7178 -DE/DX = 0.0 ! ! A36 A(6,16,19) 109.0171 -DE/DX = 0.0 ! ! A37 A(15,16,17) 104.4997 -DE/DX = 0.0 ! ! A38 A(15,16,19) 107.6963 -DE/DX = 0.0 ! ! A39 A(17,16,19) 112.7282 -DE/DX = 0.0 ! ! A40 A(3,17,16) 109.7178 -DE/DX = 0.0 ! ! A41 A(3,17,18) 113.1787 -DE/DX = 0.0 ! ! A42 A(3,17,20) 109.0172 -DE/DX = 0.0 ! ! A43 A(16,17,18) 104.4995 -DE/DX = 0.0 ! ! A44 A(16,17,20) 112.7282 -DE/DX = 0.0 ! ! A45 A(18,17,20) 107.6985 -DE/DX = 0.0 ! ! A46 A(17,18,21) 109.8088 -DE/DX = 0.0 ! ! A47 A(17,18,22) 128.8543 -DE/DX = 0.0 ! ! A48 A(21,18,22) 121.3345 -DE/DX = 0.0 ! ! A49 A(15,21,18) 111.3824 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0017 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 179.0919 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.0906 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.992 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.1303 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 58.5846 -DE/DX = 0.0 ! ! D8 D(8,1,6,5) 121.1269 -DE/DX = 0.0 ! ! D9 D(8,1,6,13) -1.7509 -DE/DX = 0.0 ! ! D10 D(8,1,6,16) -122.2966 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.99 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) -179.1321 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -58.5859 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -121.1268 -DE/DX = 0.0 ! ! D15 D(7,2,3,14) 1.7511 -DE/DX = 0.0 ! ! D16 D(7,2,3,17) 122.2973 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.9639 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 66.2538 -DE/DX = 0.0 ! ! D19 D(2,3,4,10) -177.4938 -DE/DX = 0.0 ! ! D20 D(14,3,4,5) -179.2054 -DE/DX = 0.0 ! ! D21 D(14,3,4,9) -57.9877 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) 58.2647 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 60.0672 -DE/DX = 0.0 ! ! D24 D(17,3,4,9) -178.7151 -DE/DX = 0.0 ! ! D25 D(17,3,4,10) -62.4627 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 55.5976 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) 171.8786 -DE/DX = 0.0 ! ! D28 D(2,3,17,20) -68.2956 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -60.1988 -DE/DX = 0.0 ! ! D30 D(4,3,17,18) 56.0822 -DE/DX = 0.0 ! ! D31 D(4,3,17,20) 175.908 -DE/DX = 0.0 ! ! D32 D(14,3,17,16) 178.3348 -DE/DX = 0.0 ! ! D33 D(14,3,17,18) -65.3842 -DE/DX = 0.0 ! ! D34 D(14,3,17,20) 54.4416 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0011 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.9301 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) -121.6873 -DE/DX = 0.0 ! ! D38 D(9,4,5,6) -119.9282 -DE/DX = 0.0 ! ! D39 D(9,4,5,11) 0.0008 -DE/DX = 0.0 ! ! D40 D(9,4,5,12) 118.3833 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) 121.6891 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) -118.3819 -DE/DX = 0.0 ! ! D43 D(10,4,5,12) 0.0006 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.9628 -DE/DX = 0.0 ! ! D45 D(4,5,6,13) 179.204 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -60.0678 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.2546 -DE/DX = 0.0 ! ! D48 D(11,5,6,13) 57.9866 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 178.7148 -DE/DX = 0.0 ! ! D50 D(12,5,6,1) 177.4931 -DE/DX = 0.0 ! ! D51 D(12,5,6,13) -58.2657 -DE/DX = 0.0 ! ! D52 D(12,5,6,16) 62.4625 -DE/DX = 0.0 ! ! D53 D(1,6,16,15) -171.8849 -DE/DX = 0.0 ! ! D54 D(1,6,16,17) -55.6025 -DE/DX = 0.0 ! ! D55 D(1,6,16,19) 68.2907 -DE/DX = 0.0 ! ! D56 D(5,6,16,15) -56.0887 -DE/DX = 0.0 ! ! D57 D(5,6,16,17) 60.1938 -DE/DX = 0.0 ! ! D58 D(5,6,16,19) -175.913 -DE/DX = 0.0 ! ! D59 D(13,6,16,15) 65.3785 -DE/DX = 0.0 ! ! D60 D(13,6,16,17) -178.339 -DE/DX = 0.0 ! ! D61 D(13,6,16,19) -54.4458 -DE/DX = 0.0 ! ! D62 D(21,15,16,6) 119.1375 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) -0.192 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) -120.2852 -DE/DX = 0.0 ! ! D65 D(23,15,16,6) -60.2564 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -179.5859 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) 60.3209 -DE/DX = 0.0 ! ! D68 D(16,15,21,18) 0.323 -DE/DX = 0.0 ! ! D69 D(23,15,21,18) 179.7703 -DE/DX = 0.0 ! ! D70 D(6,16,17,3) 0.0034 -DE/DX = 0.0 ! ! D71 D(6,16,17,18) -121.635 -DE/DX = 0.0 ! ! D72 D(6,16,17,20) 121.7 -DE/DX = 0.0 ! ! D73 D(15,16,17,3) 121.6445 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0061 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -116.6589 -DE/DX = 0.0 ! ! D76 D(19,16,17,3) -121.693 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 116.6686 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 0.0036 -DE/DX = 0.0 ! ! D79 D(3,17,18,21) -119.1466 -DE/DX = 0.0 ! ! D80 D(3,17,18,22) 60.2776 -DE/DX = 0.0 ! ! D81 D(16,17,18,21) 0.1816 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) 179.6059 -DE/DX = 0.0 ! ! D83 D(20,17,18,21) 120.2757 -DE/DX = 0.0 ! ! D84 D(20,17,18,22) -60.3 -DE/DX = 0.0 ! ! D85 D(17,18,21,15) -0.3188 -DE/DX = 0.0 ! ! D86 D(22,18,21,15) -179.7939 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335497 0.669481 -0.684847 2 6 0 -2.335506 -0.669420 -0.684893 3 6 0 -1.117520 -1.297066 -0.038709 4 6 0 -1.039562 -0.777670 1.425225 5 6 0 -1.039522 0.777593 1.425257 6 6 0 -1.117482 1.297059 -0.038655 7 1 0 -3.137087 -1.278269 -1.094015 8 1 0 -3.137066 1.278371 -1.093932 9 1 0 -1.897363 -1.166668 1.981786 10 1 0 -0.143197 -1.175679 1.914752 11 1 0 -1.897296 1.166609 1.981846 12 1 0 -0.143132 1.175538 1.914790 13 1 0 -1.133015 2.389336 -0.064129 14 1 0 -1.133083 -2.389341 -0.064231 15 6 0 1.448023 1.150635 -0.183950 16 6 0 0.123934 0.769891 -0.827558 17 6 0 0.123939 -0.769902 -0.827546 18 6 0 1.447963 -1.150623 -0.183792 19 1 0 0.110911 1.192711 -1.836883 20 1 0 0.110982 -1.192738 -1.836867 21 8 0 2.152258 0.000013 0.163254 22 8 0 1.889327 -2.241634 0.037943 23 8 0 1.889256 2.241653 0.038012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338901 0.000000 3 C 2.401722 1.514920 0.000000 4 C 2.868117 2.478666 1.555298 0.000000 5 C 2.478665 2.868127 2.540372 1.555263 0.000000 6 C 1.514919 2.401717 2.594125 2.540377 1.555301 7 H 2.145622 1.086559 2.278744 3.316139 3.869506 8 H 1.086559 2.145624 3.438741 3.869493 3.316140 9 H 3.267160 2.747799 2.169691 1.094030 2.196763 10 H 3.868942 3.438120 2.186333 1.096138 2.204150 11 H 2.747801 3.267190 3.280303 2.196760 1.094030 12 H 3.438120 3.868944 3.298388 2.204151 1.096138 13 H 2.188414 3.344745 3.686522 3.500976 2.196526 14 H 3.344750 2.188417 1.092684 2.196522 3.500971 15 C 3.846743 4.228314 3.548851 3.534952 2.986066 16 C 2.465613 2.853211 2.536888 2.970471 2.535521 17 C 2.853246 2.465627 1.562494 2.535502 2.970438 18 C 4.228286 3.846725 2.573752 2.985935 3.534775 19 H 2.754246 3.283225 3.307788 3.980872 3.483874 20 H 3.283332 2.754307 2.180246 3.483860 3.980869 21 O 4.615995 4.616007 3.523443 3.519244 3.519196 22 O 5.181327 4.565475 3.152652 3.556140 4.429281 23 O 4.565390 5.181269 4.644257 4.429294 3.556074 6 7 8 9 10 6 C 0.000000 7 H 3.438736 0.000000 8 H 2.278745 2.556640 0.000000 9 H 3.280297 3.318120 4.120087 0.000000 10 H 3.298403 4.245772 4.902835 1.755469 0.000000 11 H 2.169689 4.120125 3.318122 2.333277 2.927060 12 H 2.186338 4.902840 4.245777 2.927071 2.351217 13 H 1.092684 4.304451 2.512162 4.173148 4.195836 14 H 3.686522 2.512164 4.304456 2.503046 2.523732 15 C 2.573784 5.267924 4.676262 4.609980 3.514010 16 C 1.562494 3.860080 3.311137 3.965894 3.372961 17 C 2.536888 3.311153 3.860121 3.483595 2.784998 18 C 3.548763 4.676268 5.267908 3.985121 2.633687 19 H 2.180244 4.148142 3.332967 4.917526 4.443941 20 H 3.307836 3.333031 4.148270 4.314654 3.760258 21 O 3.523393 5.584971 5.584950 4.589949 3.117549 22 O 4.644256 5.241587 6.239888 4.390114 2.964764 23 O 3.152556 6.239829 5.241481 5.452833 4.396723 11 12 13 14 15 11 H 0.000000 12 H 1.755468 0.000000 13 H 2.503038 2.523746 0.000000 14 H 4.173156 4.195818 4.778677 0.000000 15 C 3.985234 2.633838 2.865396 4.382679 0.000000 16 C 3.483605 2.785022 2.187544 3.484753 1.520661 17 C 3.965873 3.372902 3.484756 2.187541 2.419892 18 C 4.609806 3.513781 4.382588 2.865400 2.301258 19 H 4.314657 3.760304 2.474251 4.185799 2.126459 20 H 4.917547 4.443899 4.185855 2.474226 3.164050 21 O 4.589892 3.117459 4.068610 4.068689 1.392993 22 O 5.452833 4.396647 5.530900 3.027742 3.428042 23 O 4.390010 2.964709 3.027601 5.530921 1.197612 16 17 18 19 20 16 C 0.000000 17 C 1.539793 0.000000 18 C 2.419889 1.520660 0.000000 19 H 1.094387 2.206985 3.164116 0.000000 20 H 2.206986 1.094389 2.126487 2.385449 0.000000 21 O 2.385062 2.385064 1.392995 3.096801 3.096764 22 O 3.596524 2.455944 1.197612 4.297960 2.788836 23 O 2.455943 3.596526 3.428042 2.788910 4.297961 21 22 23 21 O 0.000000 22 O 2.260490 0.000000 23 O 2.260488 4.483287 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.335497 0.669481 -0.684847 2 6 0 -2.335506 -0.669420 -0.684893 3 6 0 -1.117520 -1.297066 -0.038709 4 6 0 -1.039562 -0.777670 1.425225 5 6 0 -1.039522 0.777593 1.425257 6 6 0 -1.117482 1.297059 -0.038655 7 1 0 -3.137087 -1.278269 -1.094015 8 1 0 -3.137066 1.278371 -1.093932 9 1 0 -1.897363 -1.166668 1.981786 10 1 0 -0.143197 -1.175679 1.914752 11 1 0 -1.897296 1.166609 1.981846 12 1 0 -0.143132 1.175538 1.914790 13 1 0 -1.133015 2.389336 -0.064129 14 1 0 -1.133083 -2.389341 -0.064231 15 6 0 1.448023 1.150635 -0.183950 16 6 0 0.123934 0.769891 -0.827558 17 6 0 0.123939 -0.769902 -0.827546 18 6 0 1.447963 -1.150623 -0.183792 19 1 0 0.110911 1.192711 -1.836883 20 1 0 0.110982 -1.192738 -1.836867 21 8 0 2.152258 0.000013 0.163254 22 8 0 1.889327 -2.241634 0.037943 23 8 0 1.889256 2.241653 0.038012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702444 0.9073912 0.6735853 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\05-Dec- 2012\0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0 ,1\C,-2.335497,0.669481,-0.684847\C,-2.335506,-0.66942,-0.684893\C,-1. 11752,-1.297066,-0.038709\C,-1.039562,-0.77767,1.425225\C,-1.039522,0. 777593,1.425257\C,-1.117482,1.297059,-0.038655\H,-3.137087,-1.278269,- 1.094015\H,-3.137066,1.278371,-1.093932\H,-1.897363,-1.166668,1.981786 \H,-0.143197,-1.175679,1.914752\H,-1.897296,1.166609,1.981846\H,-0.143 132,1.175538,1.91479\H,-1.133015,2.389336,-0.064129\H,-1.133083,-2.389 341,-0.064231\C,1.448023,1.150635,-0.18395\C,0.123934,0.769891,-0.8275 58\C,0.123939,-0.769902,-0.827546\C,1.447963,-1.150623,-0.183792\H,0.1 10911,1.192711,-1.836883\H,0.110982,-1.192738,-1.836867\O,2.152258,0.0 00013,0.163254\O,1.889327,-2.241634,0.037943\O,1.889256,2.241653,0.038 012\\Version=EM64L-G09RevC.01\State=1-A\HF=-612.7557855\RMSD=8.724e-09 \RMSF=1.171e-05\Dipole=-1.7915177,-0.0000123,-0.5452949\Quadrupole=-2. 3887038,-3.4191947,5.8078984,0.0001892,-1.4968811,-0.0003352\PG=C01 [X (C10H10O3)]\\@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 4 minutes 59.9 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 5 14:17:01 2012.