Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65206/Gau-31685.inp -scrdir=/home/scan-user-1/run/65206/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31686. 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 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861325.cx1b/rwf ---------------------------------------------- # opt=(ts,modredundant) ram1 geom=connectivity ---------------------------------------------- 1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ exo freeze d ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.35367 -0.66184 -0.6591 C 2.34528 0.68266 -0.6562 C 1.13905 1.2981 -0.01556 C 1.01751 0.75957 1.41021 C 1.02577 -0.76584 1.40657 C 1.15731 -1.29522 -0.02046 H 1.14865 2.41347 -0.03396 H 3.12773 1.32748 -1.0664 H 3.14413 -1.29454 -1.0731 H 1.87122 1.14914 2.02127 H 0.07047 1.14232 1.8723 H 1.88179 -1.14895 2.01862 H 0.08159 -1.16142 1.86392 H 1.17175 -2.40935 -0.05064 C -1.42011 1.13978 -0.20044 C -0.1092 0.77128 -0.84914 C -0.10721 -0.76544 -0.85636 C -1.41173 -1.14579 -0.20448 H -0.05803 1.20136 -1.8794 H -0.05394 -1.18972 -1.88802 O -2.1453 -0.00615 0.14536 O -1.9566 2.20415 0.05943 O -1.93902 -2.21468 0.05585 The following ModRedundant input section has been read: B 3 16 D B 6 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3445 estimate D2E/DX2 ! ! R2 R(1,6) 1.4968 estimate D2E/DX2 ! ! R3 R(1,9) 1.0939 estimate D2E/DX2 ! ! R4 R(2,3) 1.4981 estimate D2E/DX2 ! ! R5 R(2,8) 1.0938 estimate D2E/DX2 ! ! R6 R(3,4) 1.5289 estimate D2E/DX2 ! ! R7 R(3,7) 1.1156 estimate D2E/DX2 ! ! R8 R(3,16) 1.5908 calc D2E/DXDY, step= 0.0026 ! ! R9 R(4,5) 1.5254 estimate D2E/DX2 ! ! R10 R(4,10) 1.1198 estimate D2E/DX2 ! ! R11 R(4,11) 1.1211 estimate D2E/DX2 ! ! R12 R(5,6) 1.5277 estimate D2E/DX2 ! ! R13 R(5,12) 1.1199 estimate D2E/DX2 ! ! R14 R(5,13) 1.1212 estimate D2E/DX2 ! ! R15 R(6,14) 1.1146 estimate D2E/DX2 ! ! R16 R(6,17) 1.6057 calc D2E/DXDY, step= 0.0026 ! ! R17 R(15,16) 1.5083 estimate D2E/DX2 ! ! R18 R(15,21) 1.3995 estimate D2E/DX2 ! ! R19 R(15,22) 1.2199 estimate D2E/DX2 ! ! R20 R(16,17) 1.5367 estimate D2E/DX2 ! ! R21 R(16,19) 1.1176 estimate D2E/DX2 ! ! R22 R(17,18) 1.5071 estimate D2E/DX2 ! ! R23 R(17,20) 1.1168 estimate D2E/DX2 ! ! R24 R(18,21) 1.3997 estimate D2E/DX2 ! ! R25 R(18,23) 1.22 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.661 estimate D2E/DX2 ! ! A2 A(2,1,9) 125.7129 estimate D2E/DX2 ! ! A3 A(6,1,9) 119.625 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6302 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.7506 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.6181 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.5482 estimate D2E/DX2 ! ! A8 A(2,3,7) 113.3763 estimate D2E/DX2 ! ! A9 A(2,3,16) 105.7642 estimate D2E/DX2 ! ! A10 A(4,3,7) 111.6064 estimate D2E/DX2 ! ! A11 A(4,3,16) 108.0372 estimate D2E/DX2 ! ! A12 A(7,3,16) 109.222 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.4609 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.0093 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.3453 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.1853 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.3011 estimate D2E/DX2 ! ! A18 A(10,4,11) 107.4762 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.438 estimate D2E/DX2 ! ! A20 A(4,5,12) 110.1773 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.3204 estimate D2E/DX2 ! ! A22 A(6,5,12) 109.0347 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.3462 estimate D2E/DX2 ! ! A24 A(12,5,13) 107.462 estimate D2E/DX2 ! ! A25 A(1,6,5) 108.7084 estimate D2E/DX2 ! ! A26 A(1,6,14) 113.6452 estimate D2E/DX2 ! ! A27 A(1,6,17) 105.5282 estimate D2E/DX2 ! ! A28 A(5,6,14) 111.8856 estimate D2E/DX2 ! ! A29 A(5,6,17) 107.7056 estimate D2E/DX2 ! ! A30 A(14,6,17) 109.0192 estimate D2E/DX2 ! ! A31 A(16,15,21) 110.89 estimate D2E/DX2 ! ! A32 A(16,15,22) 133.391 estimate D2E/DX2 ! ! A33 A(21,15,22) 115.7143 estimate D2E/DX2 ! ! A34 A(3,16,15) 112.0678 estimate D2E/DX2 ! ! A35 A(3,16,17) 109.4276 estimate D2E/DX2 ! ! A36 A(3,16,19) 108.6448 estimate D2E/DX2 ! ! A37 A(15,16,17) 104.3266 estimate D2E/DX2 ! ! A38 A(15,16,19) 110.0136 estimate D2E/DX2 ! ! A39 A(17,16,19) 112.36 estimate D2E/DX2 ! ! A40 A(6,17,16) 109.1776 estimate D2E/DX2 ! ! A41 A(6,17,18) 111.9137 estimate D2E/DX2 ! ! A42 A(6,17,20) 108.5415 estimate D2E/DX2 ! ! A43 A(16,17,18) 104.4312 estimate D2E/DX2 ! ! A44 A(16,17,20) 112.6014 estimate D2E/DX2 ! ! A45 A(18,17,20) 110.1802 estimate D2E/DX2 ! ! A46 A(17,18,21) 110.8704 estimate D2E/DX2 ! ! A47 A(17,18,23) 133.4354 estimate D2E/DX2 ! ! A48 A(21,18,23) 115.6896 estimate D2E/DX2 ! ! A49 A(15,21,18) 109.4713 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0669 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.5579 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -179.6836 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -0.0588 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -55.8758 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 178.8223 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 59.4237 estimate D2E/DX2 ! ! D8 D(9,1,6,5) 123.7662 estimate D2E/DX2 ! ! D9 D(9,1,6,14) -1.5357 estimate D2E/DX2 ! ! D10 D(9,1,6,17) -120.9343 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 55.97 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -179.4074 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -59.7569 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -123.6797 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 0.9429 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 120.5934 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -53.5766 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 67.6265 estimate D2E/DX2 ! ! D19 D(2,3,4,11) -175.1418 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -179.2402 estimate D2E/DX2 ! ! D21 D(7,3,4,10) -58.0371 estimate D2E/DX2 ! ! D22 D(7,3,4,11) 59.1946 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 60.6682 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -178.1287 estimate D2E/DX2 ! ! D25 D(16,3,4,11) -60.897 estimate D2E/DX2 ! ! D26 D(2,3,16,15) 171.4711 estimate D2E/DX2 ! ! D27 D(2,3,16,17) 56.2498 estimate D2E/DX2 ! ! D28 D(2,3,16,19) -66.757 estimate D2E/DX2 ! ! D29 D(4,3,16,15) 55.3963 estimate D2E/DX2 ! ! D30 D(4,3,16,17) -59.825 estimate D2E/DX2 ! ! D31 D(4,3,16,19) 177.1682 estimate D2E/DX2 ! ! D32 D(7,3,16,15) -66.1821 estimate D2E/DX2 ! ! D33 D(7,3,16,17) 178.5967 estimate D2E/DX2 ! ! D34 D(7,3,16,19) 55.5899 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.1729 estimate D2E/DX2 ! ! D36 D(3,4,5,12) 120.6869 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.824 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.3294 estimate D2E/DX2 ! ! D39 D(10,4,5,12) 0.1846 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 118.6738 estimate D2E/DX2 ! ! D41 D(11,4,5,6) 121.1709 estimate D2E/DX2 ! ! D42 D(11,4,5,12) -118.3151 estimate D2E/DX2 ! ! D43 D(11,4,5,13) 0.1741 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 53.3481 estimate D2E/DX2 ! ! D45 D(4,5,6,14) 179.6734 estimate D2E/DX2 ! ! D46 D(4,5,6,17) -60.5313 estimate D2E/DX2 ! ! D47 D(12,5,6,1) -67.8472 estimate D2E/DX2 ! ! D48 D(12,5,6,14) 58.4781 estimate D2E/DX2 ! ! D49 D(12,5,6,17) 178.2734 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 174.9232 estimate D2E/DX2 ! ! D51 D(13,5,6,14) -58.7514 estimate D2E/DX2 ! ! D52 D(13,5,6,17) 61.0438 estimate D2E/DX2 ! ! D53 D(1,6,17,16) -56.0621 estimate D2E/DX2 ! ! D54 D(1,6,17,18) -171.1698 estimate D2E/DX2 ! ! D55 D(1,6,17,20) 67.0191 estimate D2E/DX2 ! ! D56 D(5,6,17,16) 59.9245 estimate D2E/DX2 ! ! D57 D(5,6,17,18) -55.1832 estimate D2E/DX2 ! ! D58 D(5,6,17,20) -176.9943 estimate D2E/DX2 ! ! D59 D(14,6,17,16) -178.4793 estimate D2E/DX2 ! ! D60 D(14,6,17,18) 66.413 estimate D2E/DX2 ! ! D61 D(14,6,17,20) -55.3981 estimate D2E/DX2 ! ! D62 D(21,15,16,3) -118.5897 estimate D2E/DX2 ! ! D63 D(21,15,16,17) -0.2977 estimate D2E/DX2 ! ! D64 D(21,15,16,19) 120.4257 estimate D2E/DX2 ! ! D65 D(22,15,16,3) 62.2482 estimate D2E/DX2 ! ! D66 D(22,15,16,17) -179.4598 estimate D2E/DX2 ! ! D67 D(22,15,16,19) -58.7364 estimate D2E/DX2 ! ! D68 D(16,15,21,18) 0.8644 estimate D2E/DX2 ! ! D69 D(22,15,21,18) -179.8114 estimate D2E/DX2 ! ! D70 D(3,16,17,6) -0.0829 estimate D2E/DX2 ! ! D71 D(3,16,17,18) 119.7527 estimate D2E/DX2 ! ! D72 D(3,16,17,20) -120.7112 estimate D2E/DX2 ! ! D73 D(15,16,17,6) -120.1656 estimate D2E/DX2 ! ! D74 D(15,16,17,18) -0.33 estimate D2E/DX2 ! ! D75 D(15,16,17,20) 119.2061 estimate D2E/DX2 ! ! D76 D(19,16,17,6) 120.6907 estimate D2E/DX2 ! ! D77 D(19,16,17,18) -119.4737 estimate D2E/DX2 ! ! D78 D(19,16,17,20) 0.0624 estimate D2E/DX2 ! ! D79 D(6,17,18,21) 118.8483 estimate D2E/DX2 ! ! D80 D(6,17,18,23) -61.9901 estimate D2E/DX2 ! ! D81 D(16,17,18,21) 0.8699 estimate D2E/DX2 ! ! D82 D(16,17,18,23) -179.9684 estimate D2E/DX2 ! ! D83 D(20,17,18,21) -120.2863 estimate D2E/DX2 ! ! D84 D(20,17,18,23) 58.8753 estimate D2E/DX2 ! ! D85 D(17,18,21,15) -1.0942 estimate D2E/DX2 ! ! D86 D(23,18,21,15) 179.5813 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353666 -0.661838 -0.659101 2 6 0 2.345275 0.682664 -0.656201 3 6 0 1.139047 1.298098 -0.015559 4 6 0 1.017506 0.759569 1.410211 5 6 0 1.025766 -0.765845 1.406575 6 6 0 1.157313 -1.295215 -0.020460 7 1 0 1.148650 2.413472 -0.033955 8 1 0 3.127732 1.327479 -1.066402 9 1 0 3.144130 -1.294544 -1.073105 10 1 0 1.871223 1.149143 2.021272 11 1 0 0.070471 1.142322 1.872302 12 1 0 1.881791 -1.148954 2.018616 13 1 0 0.081588 -1.161416 1.863918 14 1 0 1.171749 -2.409347 -0.050636 15 6 0 -1.420109 1.139779 -0.200438 16 6 0 -0.109198 0.771283 -0.849140 17 6 0 -0.107208 -0.765435 -0.856361 18 6 0 -1.411727 -1.145790 -0.204482 19 1 0 -0.058032 1.201357 -1.879404 20 1 0 -0.053944 -1.189716 -1.888018 21 8 0 -2.145299 -0.006152 0.145364 22 8 0 -1.956599 2.204151 0.059430 23 8 0 -1.939020 -2.214675 0.055850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344532 0.000000 3 C 2.393908 1.498054 0.000000 4 C 2.843901 2.457426 1.528924 0.000000 5 C 2.457875 2.845053 2.509015 1.525440 0.000000 6 C 1.496759 2.393204 2.593382 2.507689 1.527733 7 H 3.361607 2.194265 1.115566 2.199593 3.492603 8 H 2.173121 1.093750 2.249445 3.302906 3.862108 9 H 1.093869 2.172862 3.443915 3.861187 3.303907 10 H 3.270596 2.758838 2.169551 1.119819 2.181702 11 H 3.856938 3.432105 2.174889 1.121117 2.184168 12 H 2.762267 3.274796 3.267660 2.181651 1.119886 13 H 3.431841 3.856930 3.271065 2.184485 1.121210 14 H 2.195665 3.362203 3.707756 3.492834 2.201335 15 C 4.206848 3.820313 2.570706 2.946306 3.492306 16 C 2.855809 2.463639 1.590757 2.524731 2.956206 17 C 2.470940 2.855124 2.553090 2.954314 2.530713 18 C 3.823489 4.202661 3.537617 3.484078 2.946394 19 H 3.282823 2.746116 2.217267 3.489058 3.980221 20 H 2.754175 3.283205 3.334449 3.978195 3.492819 21 O 4.617117 4.613267 3.537499 3.491347 3.496204 22 O 5.225760 4.618785 3.226388 3.571657 4.419296 23 O 4.620564 5.220803 4.671100 4.406980 3.565603 6 7 8 9 10 6 C 0.000000 7 H 3.708722 0.000000 8 H 3.443119 2.482357 0.000000 9 H 2.248444 4.337183 2.622082 0.000000 10 H 3.263927 2.518848 3.338316 4.143316 0.000000 11 H 3.271905 2.532214 4.244657 4.905213 1.806916 12 H 2.168892 4.176293 4.147581 3.342669 2.298122 13 H 2.173929 4.185734 4.905137 4.245349 2.926813 14 H 1.114634 4.822903 4.338378 2.485663 4.176711 15 C 3.550309 2.872026 4.633356 5.245928 3.971014 16 C 2.561479 2.223396 3.291546 3.860303 3.507721 17 C 1.605743 3.515534 3.858658 3.301232 3.982533 18 C 2.579954 4.387819 5.240864 4.640309 4.582407 19 H 3.341498 2.516145 3.290285 4.139261 4.352014 20 H 2.228463 4.226907 4.139371 3.301932 4.945612 21 O 3.549145 4.091068 5.572415 5.578771 4.581068 22 O 4.684912 3.113697 5.280765 6.288159 4.428779 23 O 3.230869 5.564307 6.283175 5.287684 5.449413 11 12 13 14 15 11 H 0.000000 12 H 2.924420 0.000000 13 H 2.303781 1.806880 0.000000 14 H 4.186270 2.524788 2.532054 0.000000 15 C 2.553054 4.589667 3.436882 4.397325 0.000000 16 C 2.752489 3.984391 3.336526 3.520631 1.508341 17 C 3.334173 3.516916 2.755424 2.233242 2.404950 18 C 3.427156 3.973592 2.551178 2.880033 2.285588 19 H 3.754370 4.947872 4.428843 4.230123 2.162862 20 H 4.426498 4.360106 3.754489 2.523053 3.184475 21 O 3.034954 4.586123 3.040903 4.100801 1.399513 22 O 2.919417 5.460308 4.328675 5.575217 1.219935 23 O 4.313581 4.425699 2.908835 3.118673 3.404015 16 17 18 19 20 16 C 0.000000 17 C 1.536736 0.000000 18 C 2.405688 1.507112 0.000000 19 H 1.117598 2.217500 3.185429 0.000000 20 H 2.219873 1.116766 2.163284 2.391093 0.000000 21 O 2.395653 2.394531 1.399748 3.148721 3.147893 22 O 2.508287 3.616264 3.404209 2.892962 4.350975 23 O 3.617071 2.507581 1.219969 4.353459 2.895285 21 22 23 21 O 0.000000 22 O 2.220007 0.000000 23 O 2.219941 4.418863 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 -2.353666 0.661838 -0.659101 2 6 0 -2.345275 -0.682664 -0.656201 3 6 0 -1.139047 -1.298098 -0.015559 4 6 0 -1.017506 -0.759569 1.410211 5 6 0 -1.025766 0.765844 1.406575 6 6 0 -1.157313 1.295215 -0.020460 7 1 0 -1.148650 -2.413472 -0.033955 8 1 0 -3.127732 -1.327479 -1.066402 9 1 0 -3.144130 1.294544 -1.073105 10 1 0 -1.871223 -1.149143 2.021272 11 1 0 -0.070471 -1.142322 1.872302 12 1 0 -1.881791 1.148954 2.018616 13 1 0 -0.081588 1.161416 1.863918 14 1 0 -1.171749 2.409347 -0.050636 15 6 0 1.420109 -1.139779 -0.200438 16 6 0 0.109198 -0.771283 -0.849140 17 6 0 0.107208 0.765435 -0.856361 18 6 0 1.411727 1.145790 -0.204482 19 1 0 0.058032 -1.201357 -1.879404 20 1 0 0.053944 1.189716 -1.888018 21 8 0 2.145299 0.006152 0.145364 22 8 0 1.956599 -2.204151 0.059430 23 8 0 1.939020 2.214675 0.055850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898567 0.8977494 0.6724008 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5582003491 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155864225467 A.U. after 15 cycles Convg = 0.3340D-08 -V/T = 0.9967 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58479 -1.47829 -1.45263 -1.37297 -1.21578 Alpha occ. eigenvalues -- -1.20047 -1.18131 -0.97532 -0.89748 -0.87042 Alpha occ. eigenvalues -- -0.84183 -0.79598 -0.68875 -0.67697 -0.66563 Alpha occ. eigenvalues -- -0.65965 -0.63073 -0.59786 -0.58541 -0.56605 Alpha occ. eigenvalues -- -0.55268 -0.54828 -0.53362 -0.51743 -0.51209 Alpha occ. eigenvalues -- -0.50465 -0.48651 -0.45936 -0.44734 -0.44373 Alpha occ. eigenvalues -- -0.43117 -0.42948 -0.41720 -0.38733 Alpha virt. eigenvalues -- 0.00477 0.02000 0.03409 0.05679 0.08126 Alpha virt. eigenvalues -- 0.08832 0.09460 0.09990 0.11365 0.11557 Alpha virt. eigenvalues -- 0.12394 0.12513 0.12825 0.13173 0.13314 Alpha virt. eigenvalues -- 0.13516 0.14499 0.14997 0.15713 0.16004 Alpha virt. eigenvalues -- 0.16068 0.16582 0.16598 0.17948 0.18848 Alpha virt. eigenvalues -- 0.19305 0.22054 0.22474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162876 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.060258 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164693 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058210 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877547 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855164 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855222 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901420 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901914 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901366 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.901727 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877312 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.693992 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.144280 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.147403 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.693542 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.856465 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856043 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.251203 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255711 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255798 Mulliken atomic charges: 1 1 C -0.163396 2 C -0.162876 3 C -0.060258 4 C -0.164457 5 C -0.164693 6 C -0.058210 7 H 0.122453 8 H 0.144836 9 H 0.144778 10 H 0.098580 11 H 0.098086 12 H 0.098634 13 H 0.098273 14 H 0.122688 15 C 0.306008 16 C -0.144280 17 C -0.147403 18 C 0.306458 19 H 0.143535 20 H 0.143957 21 O -0.251203 22 O -0.255711 23 O -0.255798 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018618 2 C -0.018040 3 C 0.062195 4 C 0.032209 5 C 0.032214 6 C 0.064478 15 C 0.306008 16 C -0.000745 17 C -0.003446 18 C 0.306458 21 O -0.251203 22 O -0.255711 23 O -0.255798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0371 Y= -0.0163 Z= -1.6747 Tot= 5.3083 N-N= 4.745582003491D+02 E-N=-8.508524037996D+02 KE=-4.735736504749D+01 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 -0.000094572 -0.000091157 -0.000025356 2 6 -0.000064525 0.000052833 0.000109231 3 6 -0.022354825 -0.009462453 -0.015083892 4 6 0.000008564 -0.000058595 0.000052638 5 6 0.000009901 0.000024792 -0.000012354 6 6 -0.027399402 0.011496260 -0.018118927 7 1 -0.000012526 -0.000004623 -0.000003176 8 1 0.000002221 -0.000002067 -0.000029425 9 1 0.000009803 0.000010764 0.000001578 10 1 -0.000009999 -0.000004206 -0.000010654 11 1 -0.000004631 -0.000006047 -0.000000783 12 1 -0.000010867 -0.000003815 -0.000001629 13 1 0.000015013 0.000039688 0.000013534 14 1 -0.000014983 0.000000100 -0.000016612 15 6 -0.000010501 -0.000011634 0.000001643 16 6 0.022520828 0.009486054 0.014987556 17 6 0.027383836 -0.011487243 0.018099619 18 6 -0.000008201 -0.000036512 -0.000057448 19 1 -0.000112822 0.000011302 -0.000014318 20 1 0.000112643 0.000025906 0.000103331 21 8 0.000032300 0.000023371 0.000011051 22 8 0.000008231 -0.000002588 0.000003165 23 8 -0.000005488 -0.000000129 -0.000008772 ------------------------------------------------------------------- Cartesian Forces: Max 0.027399402 RMS 0.007670106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032999240 RMS 0.003501125 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059027 RMS(Int)= 0.00015080 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353551 -0.661931 -0.659223 2 6 0 2.344685 0.682501 -0.656518 3 6 0 1.138155 1.297685 -0.016111 4 6 0 1.016805 0.759381 1.409796 5 6 0 1.025517 -0.765965 1.406511 6 6 0 1.157430 -1.295337 -0.020406 7 1 0 1.147453 2.413058 -0.034692 8 1 0 3.126951 1.327510 -1.066779 9 1 0 3.144145 -1.294504 -1.073183 10 1 0 1.870380 1.149280 2.020846 11 1 0 0.069639 1.142004 1.871726 12 1 0 1.881536 -1.148890 2.018675 13 1 0 0.081366 -1.161613 1.863844 14 1 0 1.172057 -2.409470 -0.050464 15 6 0 -1.419130 1.139989 -0.199834 16 6 0 -0.108210 0.771453 -0.848560 17 6 0 -0.106770 -0.765401 -0.856126 18 6 0 -1.411339 -1.145605 -0.204321 19 1 0 -0.056898 1.201626 -1.878776 20 1 0 -0.053605 -1.189518 -1.887856 21 8 0 -2.144596 -0.005854 0.145744 22 8 0 -1.955476 2.204404 0.060155 23 8 0 -1.938874 -2.214416 0.055828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344464 0.000000 3 C 2.393924 1.498095 0.000000 4 C 2.843915 2.457403 1.528956 0.000000 5 C 2.457998 2.845057 2.509022 1.525374 0.000000 6 C 1.496662 2.392918 2.593097 2.507413 1.527655 7 H 3.361587 2.194279 1.115566 2.199605 3.492581 8 H 2.173045 1.093750 2.249467 3.302864 3.862101 9 H 1.093869 2.172854 3.443957 3.861244 3.304062 10 H 3.270582 2.758828 2.169648 1.119819 2.181597 11 H 3.856960 3.432054 2.174831 1.121117 2.184141 12 H 2.762438 3.274929 3.267827 2.181740 1.119886 13 H 3.431964 3.856890 3.270960 2.184359 1.121210 14 H 2.195543 3.361940 3.707469 3.492575 2.201218 15 C 4.206077 3.818922 2.568722 2.944411 3.491319 16 C 2.854945 2.462009 1.588496 2.523089 2.955391 17 C 2.470356 2.854102 2.551820 2.953267 2.530139 18 C 3.822993 4.201687 3.536243 3.482848 2.945705 19 H 3.281832 2.744268 2.215153 3.487567 3.979466 20 H 2.753596 3.282140 3.333152 3.977247 3.492385 21 O 4.616464 4.612061 3.535798 3.489681 3.495271 22 O 5.225045 4.617488 3.224672 3.569885 4.418381 23 O 4.620218 5.220004 4.669918 4.405988 3.565104 6 7 8 9 10 6 C 0.000000 7 H 3.708436 0.000000 8 H 3.442853 2.482344 0.000000 9 H 2.248417 4.337195 2.622078 0.000000 10 H 3.263612 2.518927 3.338288 4.143377 0.000000 11 H 3.271710 2.532131 4.244570 4.905267 1.806920 12 H 2.168785 4.176442 4.147727 3.342899 2.298198 13 H 2.173981 4.185600 4.905086 4.245516 2.926679 14 H 1.114634 4.822616 4.338148 2.485606 4.176444 15 C 3.549883 2.869725 4.631804 5.245281 3.968928 16 C 2.561114 2.221247 3.289846 3.859592 3.505862 17 C 1.605448 3.514318 3.857668 3.300835 3.981469 18 C 2.579694 4.386373 5.239867 4.639992 4.581217 19 H 3.341101 2.513697 3.288173 4.138396 4.350195 20 H 2.228267 4.225554 4.138301 3.301563 4.944658 21 O 3.548767 4.089166 5.571111 5.578278 4.579343 22 O 4.684534 3.111382 5.279203 6.287523 4.426598 23 O 3.230729 5.563013 6.282361 5.287531 5.448501 11 12 13 14 15 11 H 0.000000 12 H 2.924511 0.000000 13 H 2.303661 1.806861 0.000000 14 H 4.186061 2.524631 2.532060 0.000000 15 C 2.551039 4.588589 3.436223 4.397183 0.000000 16 C 2.751162 3.983447 3.336139 3.520556 1.508369 17 C 3.333240 3.516377 2.755108 2.233260 2.404895 18 C 3.425847 3.973003 2.550634 2.880097 2.285612 19 H 3.753109 4.946977 4.428456 4.230020 2.162942 20 H 4.425566 4.359748 3.754231 2.523200 3.184443 21 O 3.033056 4.585210 3.040157 4.100738 1.399529 22 O 2.917460 5.459217 4.328059 5.575081 1.219935 23 O 4.312443 4.425341 2.908382 3.118851 3.404045 16 17 18 19 20 16 C 0.000000 17 C 1.536873 0.000000 18 C 2.405889 1.507085 0.000000 19 H 1.117598 2.217543 3.185562 0.000000 20 H 2.220028 1.116766 2.163252 2.391164 0.000000 21 O 2.395770 2.394450 1.399730 3.148836 3.147830 22 O 2.508287 3.616217 3.404203 2.893028 4.350927 23 O 3.617272 2.507570 1.219969 4.353604 2.895265 21 22 23 21 O 0.000000 22 O 2.219985 0.000000 23 O 2.219944 4.418853 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 -2.353739 0.661485 -0.658530 2 6 0 -2.344584 -0.682944 -0.655880 3 6 0 -1.137716 -1.297894 -0.015883 4 6 0 -1.016023 -0.759618 1.410005 5 6 0 -1.025062 0.765726 1.406780 6 6 0 -1.157548 1.295124 -0.020075 7 1 0 -1.146781 -2.413268 -0.034503 8 1 0 -3.126843 -1.328106 -1.065913 9 1 0 -3.144601 1.293905 -1.072213 10 1 0 -1.869318 -1.149723 2.021315 11 1 0 -0.068627 -1.142056 1.871615 12 1 0 -1.880967 1.148445 2.019234 13 1 0 -0.080849 1.161559 1.863825 14 1 0 -1.172423 2.409255 -0.050086 15 6 0 1.419476 -1.139644 -0.200423 16 6 0 0.108269 -0.771364 -0.848713 17 6 0 0.106497 0.765490 -0.856221 18 6 0 1.411194 1.145949 -0.204821 19 1 0 0.056718 -1.201510 -1.878929 20 1 0 0.052910 1.189634 -1.887918 21 8 0 2.144808 0.006342 0.144965 22 8 0 1.956133 -2.203954 0.059354 23 8 0 1.938583 2.214862 0.055199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899982 0.8982288 0.6726495 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6069069505 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.156003107122 A.U. after 10 cycles Convg = 0.3214D-08 -V/T = 0.9967 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 0.000004052 -0.000131781 -0.000016138 2 6 0.000139769 0.000160640 0.000092679 3 6 -0.021681784 -0.009192103 -0.014649731 4 6 0.000095579 0.000000003 0.000205617 5 6 0.000048950 0.000010458 0.000044951 6 6 -0.027403635 0.011354881 -0.018090477 7 1 0.000074707 0.000077382 0.000056932 8 1 0.000002716 0.000003740 -0.000029068 9 1 0.000012565 0.000012574 0.000005508 10 1 -0.000011595 0.000003183 -0.000012730 11 1 -0.000004498 -0.000005055 0.000017216 12 1 -0.000009343 0.000011097 0.000009533 13 1 0.000014110 0.000024419 0.000008830 14 1 -0.000027215 -0.000010006 -0.000025535 15 6 -0.000171799 -0.000021099 -0.000031721 16 6 0.021734074 0.009181126 0.014506461 17 6 0.027263383 -0.011540870 0.017989389 18 6 -0.000021876 -0.000020780 -0.000067531 19 1 -0.000199294 -0.000005493 -0.000115692 20 1 0.000104104 0.000036402 0.000093622 21 8 0.000031511 0.000049174 0.000012204 22 8 0.000011460 0.000000508 0.000006185 23 8 -0.000005938 0.000001602 -0.000010504 ------------------------------------------------------------------- Cartesian Forces: Max 0.027403635 RMS 0.007560223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032686206 RMS 0.003425668 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059043 RMS(Int)= 0.00015090 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353075 -0.661678 -0.659417 2 6 0 2.345161 0.682758 -0.656324 3 6 0 1.139163 1.298221 -0.015505 4 6 0 1.017255 0.759689 1.410149 5 6 0 1.025063 -0.765659 1.406163 6 6 0 1.156418 -1.294805 -0.021007 7 1 0 1.148955 2.413595 -0.033783 8 1 0 3.127747 1.327442 -1.066484 9 1 0 3.143349 -1.294581 -1.073482 10 1 0 1.870968 1.149079 2.021332 11 1 0 0.070245 1.142518 1.872229 12 1 0 1.880949 -1.149095 2.018192 13 1 0 0.080753 -1.161101 1.863344 14 1 0 1.170548 -2.408936 -0.051368 15 6 0 -1.419720 1.139595 -0.200280 16 6 0 -0.108759 0.771252 -0.848906 17 6 0 -0.106219 -0.765603 -0.855784 18 6 0 -1.410745 -1.145998 -0.203879 19 1 0 -0.057691 1.201162 -1.879244 20 1 0 -0.052807 -1.189983 -1.887392 21 8 0 -2.144593 -0.006448 0.145741 22 8 0 -1.956451 2.203890 0.059406 23 8 0 -1.937893 -2.214925 0.056573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344462 0.000000 3 C 2.393618 1.497957 0.000000 4 C 2.843906 2.457552 1.528845 0.000000 5 C 2.457854 2.845069 2.508736 1.525373 0.000000 6 C 1.496798 2.393218 2.593089 2.507692 1.527764 7 H 3.361342 2.194142 1.115566 2.199475 3.492341 8 H 2.173112 1.093750 2.249417 3.303064 3.862167 9 H 1.093869 2.172785 3.443646 3.861182 3.303866 10 H 3.270731 2.759013 2.169443 1.119819 2.181790 11 H 3.856898 3.432230 2.174941 1.121117 2.184040 12 H 2.762259 3.274785 3.267342 2.181545 1.119886 13 H 3.431792 3.856953 3.270867 2.184458 1.121210 14 H 2.195679 3.362181 3.707463 3.492809 2.201345 15 C 4.205873 3.819817 2.570445 2.945617 3.491076 16 C 2.854789 2.463056 1.590461 2.524158 2.955162 17 C 2.469308 2.854259 2.552727 2.953500 2.529071 18 C 3.822097 4.201891 3.537192 3.483090 2.944496 19 H 3.281759 2.745537 2.217071 3.488627 3.979276 20 H 2.752326 3.282215 3.334054 3.977440 3.491326 21 O 4.615910 4.612614 3.537120 3.490413 3.494536 22 O 5.224959 4.618439 3.226248 3.571156 4.418303 23 O 4.619267 5.220090 4.670724 4.406063 3.563828 6 7 8 9 10 6 C 0.000000 7 H 3.708429 0.000000 8 H 3.443158 2.482300 0.000000 9 H 2.248466 4.336951 2.622079 0.000000 10 H 3.264092 2.518690 3.338550 4.143465 0.000000 11 H 3.271797 2.532219 4.244826 4.905164 1.806897 12 H 2.168988 4.176024 4.147646 3.342644 2.298198 13 H 2.173870 4.185523 4.905192 4.245264 2.926903 14 H 1.114634 4.822611 4.338388 2.485649 4.176858 15 C 3.548934 2.872088 4.633039 5.244931 3.970425 16 C 2.560211 2.223412 3.291149 3.859315 3.507184 17 C 1.603483 3.515458 3.857948 3.299531 3.981591 18 C 2.577967 4.387676 5.240220 4.638757 4.581330 19 H 3.340203 2.516290 3.289915 4.138194 4.351658 20 H 2.226344 4.226804 4.138507 3.299819 4.944719 21 O 3.547442 4.091002 5.571923 5.577466 4.580155 22 O 4.683726 3.113874 5.280612 6.287345 4.428422 23 O 3.229149 5.564170 6.282542 5.286122 5.448323 11 12 13 14 15 11 H 0.000000 12 H 2.924285 0.000000 13 H 2.303660 1.806884 0.000000 14 H 4.186134 2.524866 2.531969 0.000000 15 C 2.552509 4.588479 3.435574 4.395877 0.000000 16 C 2.752173 3.983331 3.335597 3.519416 1.508314 17 C 3.333784 3.515059 2.754094 2.231090 2.405151 18 C 3.426494 3.971507 2.549158 2.877733 2.285613 19 H 3.754112 4.946923 4.427913 4.228772 2.162830 20 H 4.426111 4.358288 3.753225 2.520601 3.184609 21 O 3.034204 4.584398 3.039005 4.098898 1.399496 22 O 2.918962 5.459396 4.327535 5.573918 1.219935 23 O 4.312963 4.423517 2.906871 3.116360 3.404009 16 17 18 19 20 16 C 0.000000 17 C 1.536873 0.000000 18 C 2.405634 1.507140 0.000000 19 H 1.117598 2.217654 3.185398 0.000000 20 H 2.219916 1.116766 2.163365 2.391163 0.000000 21 O 2.395571 2.394648 1.399764 3.148658 3.148008 22 O 2.508276 3.616466 3.404242 2.892942 4.351121 23 O 3.617026 2.507581 1.219969 4.353412 2.895351 21 22 23 21 O 0.000000 22 O 2.220011 0.000000 23 O 2.219920 4.418855 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 -2.352981 0.662110 -0.658779 2 6 0 -2.345348 -0.682326 -0.655633 3 6 0 -1.139274 -1.298016 -0.015176 4 6 0 -1.016796 -0.759452 1.410417 5 6 0 -1.024285 0.765897 1.406371 6 6 0 -1.155987 1.295013 -0.020778 7 1 0 -1.149305 -2.413389 -0.033406 8 1 0 -3.128200 -1.326863 -1.065516 9 1 0 -3.143256 1.295163 -1.072616 10 1 0 -1.870394 -1.148638 2.021889 11 1 0 -0.069718 -1.142460 1.872209 12 1 0 -1.879895 1.149538 2.018660 13 1 0 -0.079745 1.161160 1.863234 14 1 0 -1.169893 2.409146 -0.051179 15 6 0 1.419584 -1.139934 -0.200778 16 6 0 0.108492 -0.771342 -0.848999 17 6 0 0.106271 0.765513 -0.855938 18 6 0 1.411087 1.145660 -0.204467 19 1 0 0.057004 -1.201283 -1.879302 20 1 0 0.052618 1.189862 -1.887546 21 8 0 2.144808 0.005972 0.144964 22 8 0 1.956175 -2.204331 0.058779 23 8 0 1.938542 2.214488 0.055773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899965 0.8982299 0.6726501 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6068295387 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.156026683261 A.U. after 10 cycles Convg = 0.3179D-08 -V/T = 0.9967 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 0.000107038 -0.000199195 -0.000042696 2 6 0.000035413 0.000095996 0.000118804 3 6 -0.022350271 -0.009315203 -0.015047631 4 6 0.000048157 -0.000043566 0.000110952 5 6 0.000096652 -0.000034934 0.000137685 6 6 -0.026808767 0.011260483 -0.017742125 7 1 -0.000024855 0.000005688 -0.000012097 8 1 0.000004936 -0.000003780 -0.000025465 9 1 0.000010495 0.000004947 0.000002021 10 1 -0.000008254 -0.000019097 0.000000426 11 1 -0.000005781 0.000009303 -0.000005407 12 1 -0.000012402 -0.000011195 -0.000003699 13 1 0.000015279 0.000038498 0.000031705 14 1 0.000071782 -0.000079840 0.000042007 15 6 -0.000024827 -0.000027695 -0.000008766 16 6 0.022390330 0.009532011 0.014871312 17 6 0.026677022 -0.011218091 0.017675104 18 6 -0.000165042 -0.000027546 -0.000089626 19 1 -0.000121473 0.000000851 -0.000024361 20 1 0.000027125 0.000042886 0.000004631 21 8 0.000031796 -0.000003050 0.000011810 22 8 0.000007859 -0.000004633 0.000001451 23 8 -0.000002213 -0.000002838 -0.000006036 ------------------------------------------------------------------- Cartesian Forces: Max 0.026808767 RMS 0.007553183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031982005 RMS 0.003422211 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00439 0.00647 0.00808 0.00851 0.01227 Eigenvalues --- 0.01348 0.01790 0.02020 0.02032 0.02844 Eigenvalues --- 0.03135 0.03608 0.03947 0.04085 0.04236 Eigenvalues --- 0.04927 0.04935 0.05043 0.05135 0.05356 Eigenvalues --- 0.05597 0.06375 0.07456 0.07693 0.07899 Eigenvalues --- 0.07975 0.07978 0.08730 0.09509 0.10793 Eigenvalues --- 0.12010 0.15772 0.15992 0.15999 0.19119 Eigenvalues --- 0.20166 0.20563 0.23703 0.24992 0.25000 Eigenvalues --- 0.25044 0.27287 0.27319 0.29325 0.30028 Eigenvalues --- 0.30390 0.31441 0.31451 0.31504 0.31575 Eigenvalues --- 0.31582 0.31843 0.31949 0.32059 0.32481 Eigenvalues --- 0.34370 0.34383 0.39140 0.42176 0.44434 Eigenvalues --- 0.50793 0.95397 0.95412 Eigenvectors required to have negative eigenvalues: D78 D72 D76 D75 D77 1 0.18669 0.17893 0.17858 0.17834 0.17827 D70 D71 D73 D74 D62 1 0.17082 0.17051 0.17024 0.16993 -0.15128 RFO step: Lambda0=4.390730606D-03 Lambda=-9.24166936D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.035 Iteration 1 RMS(Cart)= 0.19367066 RMS(Int)= 0.10114458 Iteration 2 RMS(Cart)= 0.12820538 RMS(Int)= 0.01860784 Iteration 3 RMS(Cart)= 0.01437747 RMS(Int)= 0.01292273 Iteration 4 RMS(Cart)= 0.00025288 RMS(Int)= 0.01292115 Iteration 5 RMS(Cart)= 0.00000405 RMS(Int)= 0.01292115 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.01292115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54080 -0.00161 0.00000 0.00006 0.01437 2.55517 R2 2.82846 -0.00060 0.00000 0.00742 0.01441 2.84287 R3 2.06711 0.00000 0.00000 0.00002 0.00002 2.06714 R4 2.83091 -0.00094 0.00000 -0.00592 -0.00088 2.83004 R5 2.06689 0.00001 0.00000 0.00000 0.00000 2.06689 R6 2.88925 -0.00064 0.00000 0.01407 0.01290 2.90214 R7 2.10812 0.00000 0.00000 0.00011 0.00011 2.10822 R8 3.00609 -0.02833 0.00000 -0.00199 -0.00689 2.99921 R9 2.88266 -0.00163 0.00000 0.00031 -0.00184 2.88083 R10 2.11615 -0.00001 0.00000 0.00001 0.00001 2.11616 R11 2.11860 0.00000 0.00000 0.00003 0.00003 2.11864 R12 2.88700 -0.00042 0.00000 -0.01242 -0.01234 2.87466 R13 2.11628 -0.00001 0.00000 0.00000 0.00000 2.11628 R14 2.11878 -0.00002 0.00000 0.00005 0.00005 2.11883 R15 2.10635 0.00000 0.00000 0.00054 0.00054 2.10690 R16 3.03442 -0.03300 0.00000 -0.00944 -0.01300 3.02141 R17 2.85035 -0.00007 0.00000 -0.00243 -0.00718 2.84317 R18 2.64470 -0.00009 0.00000 -0.00098 0.02229 2.66698 R19 2.30534 -0.00001 0.00000 0.00000 0.00000 2.30534 R20 2.90401 0.00328 0.00000 0.00094 -0.03927 2.86474 R21 2.11195 0.00001 0.00000 0.00007 0.00007 2.11203 R22 2.84803 0.00006 0.00000 0.00328 -0.00521 2.84282 R23 2.11038 -0.00010 0.00000 0.00054 0.00054 2.11093 R24 2.64514 0.00002 0.00000 0.00104 0.02164 2.66678 R25 2.30541 0.00000 0.00000 0.00000 0.00000 2.30541 A1 2.00121 -0.00076 0.00000 0.00828 -0.00645 1.99476 A2 2.19410 0.00037 0.00000 -0.00447 -0.00077 2.19333 A3 2.08785 0.00040 0.00000 -0.00460 -0.00138 2.08648 A4 2.00067 -0.00106 0.00000 -0.00919 -0.02807 1.97260 A5 2.19476 0.00053 0.00000 0.00495 0.00973 2.20450 A6 2.08773 0.00054 0.00000 0.00502 0.01041 2.09814 A7 1.89452 0.00157 0.00000 0.03183 0.03250 1.92703 A8 1.97879 -0.00051 0.00000 0.00773 0.01312 1.99191 A9 1.84593 -0.00095 0.00000 -0.05753 -0.06781 1.77812 A10 1.94790 -0.00060 0.00000 -0.00768 -0.00698 1.94092 A11 1.88560 -0.00090 0.00000 0.01978 0.00724 1.89284 A12 1.90628 0.00134 0.00000 0.00416 0.01829 1.92458 A13 1.92791 -0.00105 0.00000 0.02164 0.00162 1.92953 A14 1.90257 0.00016 0.00000 -0.00192 0.00532 1.90789 A15 1.90844 0.00048 0.00000 -0.00687 -0.00204 1.90640 A16 1.92310 0.00103 0.00000 -0.00094 0.01114 1.93424 A17 1.92512 -0.00042 0.00000 -0.00807 -0.00858 1.91654 A18 1.87581 -0.00016 0.00000 -0.00461 -0.00774 1.86807 A19 1.92751 -0.00078 0.00000 -0.02191 -0.05167 1.87584 A20 1.92296 0.00070 0.00000 0.00197 0.01593 1.93888 A21 1.92545 -0.00027 0.00000 0.00723 0.01047 1.93593 A22 1.90301 0.00034 0.00000 0.00259 0.00976 1.91278 A23 1.90845 0.00015 0.00000 0.00659 0.01738 1.92583 A24 1.87557 -0.00012 0.00000 0.00431 -0.00055 1.87502 A25 1.89732 0.00110 0.00000 -0.03335 -0.03124 1.86608 A26 1.98348 -0.00051 0.00000 -0.00928 -0.00442 1.97907 A27 1.84181 -0.00038 0.00000 0.05923 0.04172 1.88354 A28 1.95277 -0.00054 0.00000 0.00653 0.00716 1.95993 A29 1.87982 -0.00029 0.00000 -0.01859 -0.02504 1.85478 A30 1.90274 0.00062 0.00000 -0.00216 0.01191 1.91465 A31 1.93540 0.00019 0.00000 -0.00384 -0.04473 1.89067 A32 2.32811 -0.00009 0.00000 0.00352 0.00926 2.33738 A33 2.01960 -0.00009 0.00000 0.00358 0.00573 2.02532 A34 1.95595 -0.00063 0.00000 0.00018 0.03747 1.99342 A35 1.90987 0.00124 0.00000 -0.01188 -0.04426 1.86561 A36 1.89621 -0.00036 0.00000 -0.00341 -0.00436 1.89185 A37 1.82084 -0.00028 0.00000 0.00877 -0.01295 1.80789 A38 1.92010 0.00033 0.00000 0.01958 0.02021 1.94031 A39 1.96105 -0.00030 0.00000 -0.01320 0.00292 1.96398 A40 1.90551 0.00229 0.00000 0.01195 -0.01660 1.88891 A41 1.95326 -0.00081 0.00000 0.00166 0.03294 1.98621 A42 1.89441 -0.00075 0.00000 0.00511 0.01317 1.90757 A43 1.82267 -0.00070 0.00000 -0.01103 -0.03439 1.78827 A44 1.96526 -0.00050 0.00000 0.01255 0.02653 1.99180 A45 1.92301 0.00049 0.00000 -0.02029 -0.02206 1.90095 A46 1.93505 0.00038 0.00000 0.00327 -0.03518 1.89987 A47 2.32889 -0.00018 0.00000 -0.00326 -0.00174 2.32715 A48 2.01916 -0.00020 0.00000 -0.00328 0.00321 2.02237 A49 1.91063 0.00042 0.00000 -0.00030 -0.00705 1.90358 D1 -0.00117 0.00021 0.00000 -0.21975 -0.21742 -0.21859 D2 3.13388 0.00091 0.00000 -0.07883 -0.07482 3.05906 D3 -3.13607 -0.00051 0.00000 -0.07989 -0.08189 3.06522 D4 -0.00103 0.00020 0.00000 0.06103 0.06072 0.05969 D5 -0.97522 -0.00085 0.00000 0.08136 0.08388 -0.89133 D6 3.12104 -0.00063 0.00000 0.10540 0.10124 -3.06091 D7 1.03714 -0.00086 0.00000 0.07427 0.06055 1.09769 D8 2.16013 -0.00019 0.00000 -0.04929 -0.04262 2.11751 D9 -0.02680 0.00004 0.00000 -0.02524 -0.02527 -0.05207 D10 -2.11070 -0.00020 0.00000 -0.05638 -0.06595 -2.17665 D11 0.97686 0.00076 0.00000 0.08457 0.07798 1.05484 D12 -3.13125 0.00081 0.00000 0.10416 0.10424 -3.02701 D13 -1.04295 0.00154 0.00000 0.07583 0.08983 -0.95312 D14 -2.15862 0.00011 0.00000 -0.04699 -0.05496 -2.21358 D15 0.01646 0.00015 0.00000 -0.02739 -0.02870 -0.01225 D16 2.10475 0.00088 0.00000 -0.05572 -0.04311 2.06164 D17 -0.93509 -0.00081 0.00000 0.24402 0.24226 -0.69283 D18 1.18031 -0.00010 0.00000 0.25522 0.26064 1.44095 D19 -3.05680 0.00007 0.00000 0.24468 0.25321 -2.80359 D20 -3.12833 -0.00088 0.00000 0.21628 0.20583 -2.92250 D21 -1.01294 -0.00016 0.00000 0.22748 0.22422 -0.78872 D22 1.03314 0.00000 0.00000 0.21694 0.21679 1.24993 D23 1.05886 -0.00158 0.00000 0.20302 0.18276 1.24162 D24 -3.10893 -0.00087 0.00000 0.21422 0.20115 -2.90778 D25 -1.06285 -0.00070 0.00000 0.20367 0.19371 -0.86914 D26 2.99273 0.00049 0.00000 0.34213 0.31271 -2.97774 D27 0.98174 0.00044 0.00000 0.33858 0.33515 1.31689 D28 -1.16513 0.00025 0.00000 0.36455 0.36092 -0.80421 D29 0.96685 -0.00043 0.00000 0.32484 0.30565 1.27250 D30 -1.04414 -0.00048 0.00000 0.32129 0.32809 -0.71606 D31 3.09217 -0.00066 0.00000 0.34726 0.35385 -2.83716 D32 -1.15509 0.00006 0.00000 0.31964 0.29851 -0.85659 D33 3.11710 0.00000 0.00000 0.31608 0.32094 -2.84515 D34 0.97023 -0.00018 0.00000 0.34205 0.34671 1.31693 D35 0.00302 -0.00021 0.00000 -0.37118 -0.36705 -0.36403 D36 2.10638 0.00017 0.00000 -0.38083 -0.37803 1.72835 D37 -2.10878 0.00029 0.00000 -0.36982 -0.36186 -2.47063 D38 -2.10014 -0.00040 0.00000 -0.38217 -0.38216 -2.48230 D39 0.00322 -0.00002 0.00000 -0.39182 -0.39314 -0.38991 D40 2.07125 0.00010 0.00000 -0.38080 -0.37696 1.69429 D41 2.11483 -0.00058 0.00000 -0.37090 -0.37415 1.74068 D42 -2.06499 -0.00019 0.00000 -0.38055 -0.38513 -2.45011 D43 0.00304 -0.00008 0.00000 -0.36954 -0.36895 -0.36591 D44 0.93110 0.00087 0.00000 0.24706 0.24477 1.17587 D45 3.13589 0.00065 0.00000 0.21481 0.22122 -2.92607 D46 -1.05647 0.00091 0.00000 0.20405 0.22392 -0.83255 D47 -1.18416 0.00027 0.00000 0.25673 0.25111 -0.93305 D48 1.02064 0.00005 0.00000 0.22448 0.22757 1.24820 D49 3.11146 0.00031 0.00000 0.21372 0.23026 -2.94146 D50 3.05299 0.00014 0.00000 0.24633 0.23584 -2.99436 D51 -1.02541 -0.00008 0.00000 0.21407 0.21229 -0.81311 D52 1.06542 0.00018 0.00000 0.20332 0.21499 1.28041 D53 -0.97847 -0.00055 0.00000 0.33767 0.33335 -0.64511 D54 -2.98748 -0.00062 0.00000 0.34293 0.36710 -2.62038 D55 1.16970 -0.00020 0.00000 0.36386 0.36390 1.53360 D56 1.04588 0.00040 0.00000 0.31982 0.30553 1.35141 D57 -0.96313 0.00032 0.00000 0.32508 0.33928 -0.62385 D58 -3.08913 0.00074 0.00000 0.34600 0.33607 -2.75306 D59 -3.11505 -0.00007 0.00000 0.31528 0.30597 -2.80908 D60 1.15913 -0.00014 0.00000 0.32054 0.33972 1.49884 D61 -0.96688 0.00028 0.00000 0.34147 0.33651 -0.63037 D62 -2.06978 -0.00087 0.00000 0.41792 0.43878 -1.63100 D63 -0.00520 0.00012 0.00000 0.40908 0.39662 0.39142 D64 2.10182 -0.00023 0.00000 0.40858 0.40289 2.50471 D65 1.08644 -0.00069 0.00000 0.12164 0.14435 1.23078 D66 -3.13216 0.00030 0.00000 0.11280 0.10219 -3.02997 D67 -1.02514 -0.00004 0.00000 0.11230 0.10846 -0.91669 D68 0.01509 -0.00037 0.00000 -0.16687 -0.15159 -0.13651 D69 -3.13830 -0.00052 0.00000 0.07210 0.08345 -3.05485 D70 -0.00145 0.00008 0.00000 -0.47231 -0.46374 -0.46519 D71 2.09008 -0.00012 0.00000 -0.47050 -0.45173 1.63835 D72 -2.10681 -0.00022 0.00000 -0.49520 -0.48617 -2.59298 D73 -2.09729 0.00035 0.00000 -0.47146 -0.47897 -2.57626 D74 -0.00576 0.00016 0.00000 -0.46964 -0.46696 -0.47272 D75 2.08054 0.00005 0.00000 -0.49434 -0.50140 1.57914 D76 2.10645 0.00029 0.00000 -0.49345 -0.49677 1.60968 D77 -2.08521 0.00009 0.00000 -0.49163 -0.48476 -2.56997 D78 0.00109 -0.00002 0.00000 -0.51633 -0.51920 -0.51811 D79 2.07429 0.00151 0.00000 0.41420 0.37651 2.45081 D80 -1.08193 0.00121 0.00000 0.11888 0.09407 -0.98786 D81 0.01518 -0.00039 0.00000 0.40567 0.40079 0.41597 D82 -3.14104 -0.00069 0.00000 0.11035 0.11835 -3.02270 D83 -2.09939 0.00035 0.00000 0.40783 0.39988 -1.69951 D84 1.02757 0.00005 0.00000 0.11252 0.11743 1.14500 D85 -0.01910 0.00047 0.00000 -0.16063 -0.16335 -0.18245 D86 3.13429 0.00072 0.00000 0.07734 0.06376 -3.08514 Item Value Threshold Converged? Maximum Force 0.032999 0.000450 NO RMS Force 0.003501 0.000300 NO Maximum Displacement 1.569709 0.001800 NO RMS Displacement 0.316725 0.001200 NO Predicted change in Energy= 1.838804D-02 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 0 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3521 -DE/DX = -0.0016 ! ! R2 R(1,6) 1.5044 -DE/DX = -0.0006 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4976 -DE/DX = -0.0009 ! ! R5 R(2,8) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5357 -DE/DX = -0.0006 ! ! R7 R(3,7) 1.1156 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5871 -DE/DX = -0.0283 ! ! R9 R(4,5) 1.5245 -DE/DX = -0.0016 ! ! R10 R(4,10) 1.1198 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1211 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5212 -DE/DX = -0.0004 ! ! R13 R(5,12) 1.1199 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1212 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1149 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5989 -DE/DX = -0.033 ! ! R17 R(15,16) 1.5045 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.4113 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.2199 -DE/DX = 0.0 ! ! R20 R(16,17) 1.516 -DE/DX = 0.0033 ! ! R21 R(16,19) 1.1176 -DE/DX = 0.0 ! ! R22 R(17,18) 1.5044 -DE/DX = 0.0001 ! ! R23 R(17,20) 1.1171 -DE/DX = -0.0001 ! ! R24 R(18,21) 1.4112 -DE/DX = 0.0 ! ! R25 R(18,23) 1.22 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.2916 -DE/DX = -0.0008 ! ! A2 A(2,1,9) 125.6686 -DE/DX = 0.0004 ! ! A3 A(6,1,9) 119.5462 -DE/DX = 0.0004 ! ! A4 A(1,2,3) 113.0217 -DE/DX = -0.0011 ! ! A5 A(1,2,8) 126.3083 -DE/DX = 0.0005 ! ! A6 A(3,2,8) 120.2145 -DE/DX = 0.0005 ! ! A7 A(2,3,4) 110.4106 -DE/DX = 0.0016 ! ! A8 A(2,3,7) 114.1281 -DE/DX = -0.0005 ! ! A9 A(2,3,16) 101.8788 -DE/DX = -0.0009 ! ! A10 A(4,3,7) 111.2065 -DE/DX = -0.0006 ! ! A11 A(4,3,16) 108.4519 -DE/DX = -0.0009 ! ! A12 A(7,3,16) 110.2701 -DE/DX = 0.0013 ! ! A13 A(3,4,5) 110.554 -DE/DX = -0.001 ! ! A14 A(3,4,10) 109.3141 -DE/DX = 0.0002 ! ! A15 A(3,4,11) 109.2284 -DE/DX = 0.0005 ! ! A16 A(5,4,10) 110.8235 -DE/DX = 0.001 ! ! A17 A(5,4,11) 109.8097 -DE/DX = -0.0004 ! ! A18 A(10,4,11) 107.0326 -DE/DX = -0.0002 ! ! A19 A(4,5,6) 107.4774 -DE/DX = -0.0008 ! ! A20 A(4,5,12) 111.0899 -DE/DX = 0.0007 ! ! A21 A(4,5,13) 110.9206 -DE/DX = -0.0003 ! ! A22 A(6,5,12) 109.5941 -DE/DX = 0.0003 ! ! A23 A(6,5,13) 110.3418 -DE/DX = 0.0002 ! ! A24 A(12,5,13) 107.4307 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 106.9184 -DE/DX = 0.0011 ! ! A26 A(1,6,14) 113.3921 -DE/DX = -0.0005 ! ! A27 A(1,6,17) 107.9188 -DE/DX = -0.0004 ! ! A28 A(5,6,14) 112.2956 -DE/DX = -0.0005 ! ! A29 A(5,6,17) 106.2711 -DE/DX = -0.0003 ! ! A30 A(14,6,17) 109.7015 -DE/DX = 0.0006 ! ! A31 A(16,15,21) 108.3275 -DE/DX = 0.0002 ! ! A32 A(16,15,22) 133.9218 -DE/DX = -0.0001 ! ! A33 A(21,15,22) 116.0423 -DE/DX = -0.0001 ! ! A34 A(3,16,15) 114.2148 -DE/DX = -0.0006 ! ! A35 A(3,16,17) 106.8917 -DE/DX = 0.0012 ! ! A36 A(3,16,19) 108.3952 -DE/DX = -0.0004 ! ! A37 A(15,16,17) 103.5843 -DE/DX = -0.0003 ! ! A38 A(15,16,19) 111.1715 -DE/DX = 0.0003 ! ! A39 A(17,16,19) 112.5275 -DE/DX = -0.0003 ! ! A40 A(6,17,16) 108.2265 -DE/DX = 0.0023 ! ! A41 A(6,17,18) 113.8013 -DE/DX = -0.0008 ! ! A42 A(6,17,20) 109.2958 -DE/DX = -0.0008 ! ! A43 A(16,17,18) 102.4605 -DE/DX = -0.0007 ! ! A44 A(16,17,20) 114.1216 -DE/DX = -0.0005 ! ! A45 A(18,17,20) 108.9165 -DE/DX = 0.0005 ! ! A46 A(17,18,21) 108.8548 -DE/DX = 0.0004 ! ! A47 A(17,18,23) 133.3357 -DE/DX = -0.0002 ! ! A48 A(21,18,23) 115.8733 -DE/DX = -0.0002 ! ! A49 A(15,21,18) 109.0673 -DE/DX = 0.0004 ! ! D1 D(6,1,2,3) -12.5243 -DE/DX = 0.0002 ! ! D2 D(6,1,2,8) 175.2713 -DE/DX = 0.0009 ! ! D3 D(9,1,2,3) 175.6243 -DE/DX = -0.0005 ! ! D4 D(9,1,2,8) 3.4199 -DE/DX = 0.0002 ! ! D5 D(2,1,6,5) -51.0696 -DE/DX = -0.0009 ! ! D6 D(2,1,6,14) -175.3772 -DE/DX = -0.0006 ! ! D7 D(2,1,6,17) 62.8932 -DE/DX = -0.0009 ! ! D8 D(9,1,6,5) 121.3242 -DE/DX = -0.0002 ! ! D9 D(9,1,6,14) -2.9835 -DE/DX = 0.0 ! ! D10 D(9,1,6,17) -124.713 -DE/DX = -0.0002 ! ! D11 D(1,2,3,4) 60.4377 -DE/DX = 0.0008 ! ! D12 D(1,2,3,7) -173.435 -DE/DX = 0.0008 ! ! D13 D(1,2,3,16) -54.61 -DE/DX = 0.0015 ! ! D14 D(8,2,3,4) -126.8289 -DE/DX = 0.0001 ! ! D15 D(8,2,3,7) -0.7017 -DE/DX = 0.0002 ! ! D16 D(8,2,3,16) 118.1233 -DE/DX = 0.0009 ! ! D17 D(2,3,4,5) -39.6964 -DE/DX = -0.0008 ! ! D18 D(2,3,4,10) 82.5603 -DE/DX = -0.0001 ! ! D19 D(2,3,4,11) -160.6341 -DE/DX = 0.0001 ! ! D20 D(7,3,4,5) -167.4468 -DE/DX = -0.0009 ! ! D21 D(7,3,4,10) -45.19 -DE/DX = -0.0002 ! ! D22 D(7,3,4,11) 71.6155 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 71.1395 -DE/DX = -0.0016 ! ! D24 D(16,3,4,10) -166.6037 -DE/DX = -0.0009 ! ! D25 D(16,3,4,11) -49.7982 -DE/DX = -0.0007 ! ! D26 D(2,3,16,15) -170.6117 -DE/DX = 0.0005 ! ! D27 D(2,3,16,17) 75.4524 -DE/DX = 0.0004 ! ! D28 D(2,3,16,19) -46.0781 -DE/DX = 0.0003 ! ! D29 D(4,3,16,15) 72.9089 -DE/DX = -0.0004 ! ! D30 D(4,3,16,17) -41.0271 -DE/DX = -0.0005 ! ! D31 D(4,3,16,19) -162.5575 -DE/DX = -0.0007 ! ! D32 D(7,3,16,15) -49.0789 -DE/DX = 0.0001 ! ! D33 D(7,3,16,17) -163.0148 -DE/DX = 0.0 ! ! D34 D(7,3,16,19) 75.4547 -DE/DX = -0.0002 ! ! D35 D(3,4,5,6) -20.8577 -DE/DX = -0.0002 ! ! D36 D(3,4,5,12) 99.0272 -DE/DX = 0.0002 ! ! D37 D(3,4,5,13) -141.5568 -DE/DX = 0.0003 ! ! D38 D(10,4,5,6) -142.2254 -DE/DX = -0.0004 ! ! D39 D(10,4,5,12) -22.3405 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 97.0755 -DE/DX = 0.0001 ! ! D41 D(11,4,5,6) 99.7339 -DE/DX = -0.0006 ! ! D42 D(11,4,5,12) -140.3812 -DE/DX = -0.0002 ! ! D43 D(11,4,5,13) -20.9653 -DE/DX = -0.0001 ! ! D44 D(4,5,6,1) 67.3722 -DE/DX = 0.0009 ! ! D45 D(4,5,6,14) -167.6516 -DE/DX = 0.0007 ! ! D46 D(4,5,6,17) -47.7017 -DE/DX = 0.0009 ! ! D47 D(12,5,6,1) -53.4596 -DE/DX = 0.0003 ! ! D48 D(12,5,6,14) 71.5167 -DE/DX = 0.0001 ! ! D49 D(12,5,6,17) -168.5334 -DE/DX = 0.0003 ! ! D50 D(13,5,6,1) -171.5643 -DE/DX = 0.0001 ! ! D51 D(13,5,6,14) -46.588 -DE/DX = -0.0001 ! ! D52 D(13,5,6,17) 73.3619 -DE/DX = 0.0002 ! ! D53 D(1,6,17,16) -36.9623 -DE/DX = -0.0005 ! ! D54 D(1,6,17,18) -150.1364 -DE/DX = -0.0006 ! ! D55 D(1,6,17,20) 87.8688 -DE/DX = -0.0002 ! ! D56 D(5,6,17,16) 77.4301 -DE/DX = 0.0004 ! ! D57 D(5,6,17,18) -35.744 -DE/DX = 0.0003 ! ! D58 D(5,6,17,20) -157.7387 -DE/DX = 0.0007 ! ! D59 D(14,6,17,16) -160.9486 -DE/DX = -0.0001 ! ! D60 D(14,6,17,18) 85.8773 -DE/DX = -0.0001 ! ! D61 D(14,6,17,20) -36.1174 -DE/DX = 0.0003 ! ! D62 D(21,15,16,3) -93.4497 -DE/DX = -0.0009 ! ! D63 D(21,15,16,17) 22.427 -DE/DX = 0.0001 ! ! D64 D(21,15,16,19) 143.5093 -DE/DX = -0.0002 ! ! D65 D(22,15,16,3) 70.5187 -DE/DX = -0.0007 ! ! D66 D(22,15,16,17) -173.6046 -DE/DX = 0.0003 ! ! D67 D(22,15,16,19) -52.5223 -DE/DX = 0.0 ! ! D68 D(16,15,21,18) -7.8212 -DE/DX = -0.0004 ! ! D69 D(22,15,21,18) -175.03 -DE/DX = -0.0005 ! ! D70 D(3,16,17,6) -26.6535 -DE/DX = 0.0001 ! ! D71 D(3,16,17,18) 93.8705 -DE/DX = -0.0001 ! ! D72 D(3,16,17,20) -148.5668 -DE/DX = -0.0002 ! ! D73 D(15,16,17,6) -147.6085 -DE/DX = 0.0004 ! ! D74 D(15,16,17,18) -27.0846 -DE/DX = 0.0002 ! ! D75 D(15,16,17,20) 90.4782 -DE/DX = 0.0001 ! ! D76 D(19,16,17,6) 92.2277 -DE/DX = 0.0003 ! ! D77 D(19,16,17,18) -147.2483 -DE/DX = 0.0001 ! ! D78 D(19,16,17,20) -29.6855 -DE/DX = 0.0 ! ! D79 D(6,17,18,21) 140.4209 -DE/DX = 0.0015 ! ! D80 D(6,17,18,23) -56.6003 -DE/DX = 0.0012 ! ! D81 D(16,17,18,21) 23.8336 -DE/DX = -0.0004 ! ! D82 D(16,17,18,23) -173.1877 -DE/DX = -0.0007 ! ! D83 D(20,17,18,21) -97.3749 -DE/DX = 0.0003 ! ! D84 D(20,17,18,23) 65.6038 -DE/DX = 0.0 ! ! D85 D(17,18,21,15) -10.4535 -DE/DX = 0.0005 ! ! D86 D(23,18,21,15) -176.7656 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353075 -0.661678 -0.659417 2 6 0 2.345161 0.682758 -0.656324 3 6 0 1.139163 1.298221 -0.015505 4 6 0 1.017255 0.759689 1.410149 5 6 0 1.025063 -0.765659 1.406163 6 6 0 1.156418 -1.294805 -0.021007 7 1 0 1.148955 2.413595 -0.033783 8 1 0 3.127747 1.327442 -1.066484 9 1 0 3.143349 -1.294581 -1.073482 10 1 0 1.870968 1.149079 2.021332 11 1 0 0.070245 1.142518 1.872229 12 1 0 1.880949 -1.149095 2.018192 13 1 0 0.080753 -1.161101 1.863344 14 1 0 1.170548 -2.408936 -0.051368 15 6 0 -1.419720 1.139595 -0.200280 16 6 0 -0.108759 0.771252 -0.848906 17 6 0 -0.106219 -0.765603 -0.855784 18 6 0 -1.410745 -1.145998 -0.203879 19 1 0 -0.057691 1.201162 -1.879244 20 1 0 -0.052807 -1.189983 -1.887392 21 8 0 -2.144593 -0.006448 0.145741 22 8 0 -1.956451 2.203890 0.059406 23 8 0 -1.937893 -2.214925 0.056573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344462 0.000000 3 C 2.393618 1.497957 0.000000 4 C 2.843906 2.457552 1.528845 0.000000 5 C 2.457854 2.845069 2.508736 1.525373 0.000000 6 C 1.496798 2.393218 2.593089 2.507692 1.527764 7 H 3.361342 2.194142 1.115566 2.199475 3.492341 8 H 2.173112 1.093750 2.249417 3.303064 3.862167 9 H 1.093869 2.172785 3.443646 3.861182 3.303866 10 H 3.270731 2.759013 2.169443 1.119819 2.181790 11 H 3.856898 3.432230 2.174941 1.121117 2.184040 12 H 2.762259 3.274785 3.267342 2.181545 1.119886 13 H 3.431792 3.856953 3.270867 2.184458 1.121210 14 H 2.195679 3.362181 3.707463 3.492809 2.201345 15 C 4.205873 3.819817 2.570445 2.945617 3.491076 16 C 2.854789 2.463056 1.590461 2.524158 2.955162 17 C 2.469308 2.854259 2.552727 2.953500 2.529071 18 C 3.822097 4.201891 3.537192 3.483090 2.944496 19 H 3.281759 2.745537 2.217071 3.488627 3.979276 20 H 2.752326 3.282215 3.334054 3.977440 3.491326 21 O 4.615910 4.612614 3.537120 3.490413 3.494536 22 O 5.224959 4.618439 3.226248 3.571156 4.418303 23 O 4.619267 5.220090 4.670724 4.406063 3.563828 6 7 8 9 10 6 C 0.000000 7 H 3.708429 0.000000 8 H 3.443158 2.482300 0.000000 9 H 2.248466 4.336951 2.622079 0.000000 10 H 3.264092 2.518690 3.338550 4.143465 0.000000 11 H 3.271797 2.532219 4.244826 4.905164 1.806897 12 H 2.168988 4.176024 4.147646 3.342644 2.298198 13 H 2.173870 4.185523 4.905192 4.245264 2.926903 14 H 1.114634 4.822611 4.338388 2.485649 4.176858 15 C 3.548934 2.872088 4.633039 5.244931 3.970425 16 C 2.560211 2.223412 3.291149 3.859315 3.507184 17 C 1.603483 3.515458 3.857948 3.299531 3.981591 18 C 2.577967 4.387676 5.240220 4.638757 4.581330 19 H 3.340203 2.516290 3.289915 4.138194 4.351658 20 H 2.226344 4.226804 4.138507 3.299819 4.944719 21 O 3.547442 4.091002 5.571923 5.577466 4.580155 22 O 4.683726 3.113874 5.280612 6.287345 4.428422 23 O 3.229149 5.564170 6.282542 5.286122 5.448323 11 12 13 14 15 11 H 0.000000 12 H 2.924285 0.000000 13 H 2.303660 1.806884 0.000000 14 H 4.186134 2.524866 2.531969 0.000000 15 C 2.552509 4.588479 3.435574 4.395877 0.000000 16 C 2.752173 3.983331 3.335597 3.519416 1.508314 17 C 3.333784 3.515059 2.754094 2.231090 2.405151 18 C 3.426494 3.971507 2.549158 2.877733 2.285613 19 H 3.754112 4.946923 4.427913 4.228772 2.162830 20 H 4.426111 4.358288 3.753225 2.520601 3.184609 21 O 3.034204 4.584398 3.039005 4.098898 1.399496 22 O 2.918962 5.459396 4.327535 5.573918 1.219935 23 O 4.312963 4.423517 2.906871 3.116360 3.404009 16 17 18 19 20 16 C 0.000000 17 C 1.536873 0.000000 18 C 2.405634 1.507140 0.000000 19 H 1.117598 2.217654 3.185398 0.000000 20 H 2.219916 1.116766 2.163365 2.391163 0.000000 21 O 2.395571 2.394648 1.399764 3.148658 3.148008 22 O 2.508276 3.616466 3.404242 2.892942 4.351121 23 O 3.617026 2.507581 1.219969 4.353412 2.895351 21 22 23 21 O 0.000000 22 O 2.220011 0.000000 23 O 2.219920 4.418855 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 -2.352981 0.662110 -0.658779 2 6 0 -2.345348 -0.682326 -0.655633 3 6 0 -1.139274 -1.298016 -0.015176 4 6 0 -1.016796 -0.759452 1.410417 5 6 0 -1.024285 0.765897 1.406371 6 6 0 -1.155987 1.295013 -0.020778 7 1 0 -1.149305 -2.413389 -0.033406 8 1 0 -3.128200 -1.326863 -1.065516 9 1 0 -3.143256 1.295163 -1.072616 10 1 0 -1.870394 -1.148638 2.021889 11 1 0 -0.069718 -1.142460 1.872209 12 1 0 -1.879895 1.149538 2.018660 13 1 0 -0.079745 1.161160 1.863234 14 1 0 -1.169893 2.409146 -0.051179 15 6 0 1.419584 -1.139934 -0.200778 16 6 0 0.108492 -0.771342 -0.848999 17 6 0 0.106271 0.765513 -0.855938 18 6 0 1.411087 1.145660 -0.204467 19 1 0 0.057004 -1.201283 -1.879302 20 1 0 0.052618 1.189862 -1.887546 21 8 0 2.144808 0.005972 0.144964 22 8 0 1.956175 -2.204331 0.058779 23 8 0 1.938542 2.214488 0.055773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899965 0.8982299 0.6726501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58508 -1.47842 -1.45267 -1.37298 -1.21573 Alpha occ. eigenvalues -- -1.20081 -1.18138 -0.97530 -0.89756 -0.87050 Alpha occ. eigenvalues -- -0.84184 -0.79599 -0.68883 -0.67701 -0.66566 Alpha occ. eigenvalues -- -0.65971 -0.63072 -0.59789 -0.58541 -0.56609 Alpha occ. eigenvalues -- -0.55270 -0.54833 -0.53362 -0.51740 -0.51214 Alpha occ. eigenvalues -- -0.50472 -0.48655 -0.45938 -0.44735 -0.44373 Alpha occ. eigenvalues -- -0.43115 -0.42949 -0.41723 -0.38735 Alpha virt. eigenvalues -- 0.00479 0.01999 0.03410 0.05677 0.08125 Alpha virt. eigenvalues -- 0.08841 0.09452 0.09992 0.11364 0.11567 Alpha virt. eigenvalues -- 0.12396 0.12513 0.12825 0.13175 0.13311 Alpha virt. eigenvalues -- 0.13516 0.14499 0.14998 0.15713 0.16005 Alpha virt. eigenvalues -- 0.16068 0.16584 0.16598 0.17948 0.18847 Alpha virt. eigenvalues -- 0.19305 0.22053 0.22473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163339 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162914 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.060302 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164475 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164699 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058505 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877535 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855137 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855236 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901408 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901903 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901363 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.901740 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877298 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.693964 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.144302 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.147134 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.693560 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.856451 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856051 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.251194 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255702 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255788 Mulliken atomic charges: 1 1 C -0.163339 2 C -0.162914 3 C -0.060302 4 C -0.164475 5 C -0.164699 6 C -0.058505 7 H 0.122465 8 H 0.144863 9 H 0.144764 10 H 0.098592 11 H 0.098097 12 H 0.098637 13 H 0.098260 14 H 0.122702 15 C 0.306036 16 C -0.144302 17 C -0.147134 18 C 0.306440 19 H 0.143549 20 H 0.143949 21 O -0.251194 22 O -0.255702 23 O -0.255788 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018574 2 C -0.018051 3 C 0.062162 4 C 0.032215 5 C 0.032198 6 C 0.064197 15 C 0.306036 16 C -0.000753 17 C -0.003185 18 C 0.306440 21 O -0.251194 22 O -0.255702 23 O -0.255788 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0356 Y= -0.0159 Z= -1.6742 Tot= 5.3067 N-N= 4.746068295387D+02 E-N=-8.509448683741D+02 KE=-4.735938139423D+01 TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_c01/g09/l9999.exe at Thu Nov 1 21:24:27 2012. Job cpu time: 0 days 0 hours 0 minutes 27.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1