Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/14573/Gau-29220.inp -scrdir=/home/scan-user-1/run/14573/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 29221. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 25-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2382816.cx1/rwf %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ------------------------------- unfrozen TS calc DFT level endo ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 C 2 B5 1 A4 5 D3 0 H 6 B6 2 A5 1 D4 0 C 6 B7 2 A6 1 D5 0 H 8 B8 6 A7 2 D6 0 O 5 B9 1 A8 8 D7 0 C 10 B10 5 A9 1 D8 0 C 5 B11 1 A10 8 D9 0 O 11 B12 10 A11 5 D10 0 C 2 B13 1 A12 8 D11 0 H 14 B14 2 A13 1 D12 0 C 14 B15 2 A14 1 D13 0 H 16 B16 14 A15 2 D14 0 C 1 B17 16 A16 14 D15 0 H 18 B18 1 A17 16 D16 0 H 18 B19 1 A18 16 D17 0 C 2 B20 1 A19 16 D18 0 H 21 B21 2 A20 1 D19 0 H 21 B22 2 A21 1 D20 0 Variables: B1 2.71466 B2 1.08752 B3 1.08752 B4 3.36111 B5 2.19999 B6 1.08268 B7 1.41044 B8 1.08268 B9 2.27437 B10 1.39993 B11 1.2016 B12 1.2016 B13 1.40547 B14 1.08668 B15 1.3907 B16 1.08668 B17 1.51727 B18 1.0978 B19 1.09504 B20 1.51727 B21 1.0978 B22 1.09504 A1 171.84509 A2 171.84465 A3 105.25842 A4 72.75782 A5 92.60121 A6 107.2422 A7 125.41393 A8 77.46703 A9 135.78239 A10 54.84682 A11 121.72531 A12 61.90074 A13 120.1746 A14 118.09928 A15 120.24945 A16 118.53846 A17 107.1972 A18 110.43698 A19 67.59512 A20 107.19765 A21 110.43662 D1 0. D2 -16.78881 D3 -33.73232 D4 -128.4246 D5 0. D6 -106.19885 D7 -56.56727 D8 52.33543 D9 -32.20283 D10 165.1914 D11 112.35985 D12 -166.17474 D13 0. D14 -166.16343 D15 38.5371 D16 83.76445 D17 -161.30709 D18 143.70137 D19 -120.24231 D20 124.82925 The following ModRedundant input section has been read: B 1 8 D B 2 6 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0875 estimate D2E/DX2 ! ! R2 R(1,8) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R3 R(1,9) 2.4957 estimate D2E/DX2 ! ! R4 R(1,12) 2.8443 estimate D2E/DX2 ! ! R5 R(1,16) 1.4055 estimate D2E/DX2 ! ! R6 R(1,18) 1.5173 estimate D2E/DX2 ! ! R7 R(2,3) 1.0875 estimate D2E/DX2 ! ! R8 R(2,6) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R9 R(2,7) 2.4957 estimate D2E/DX2 ! ! R10 R(2,11) 2.8443 estimate D2E/DX2 ! ! R11 R(2,14) 1.4055 estimate D2E/DX2 ! ! R12 R(2,21) 1.5173 estimate D2E/DX2 ! ! R13 R(3,6) 2.6089 estimate D2E/DX2 ! ! R14 R(4,8) 2.6089 estimate D2E/DX2 ! ! R15 R(5,12) 1.2016 estimate D2E/DX2 ! ! R16 R(6,7) 1.0827 estimate D2E/DX2 ! ! R17 R(6,8) 1.4104 estimate D2E/DX2 ! ! R18 R(6,11) 1.481 estimate D2E/DX2 ! ! R19 R(6,14) 2.8167 estimate D2E/DX2 ! ! R20 R(6,21) 2.7942 estimate D2E/DX2 ! ! R21 R(6,23) 2.7986 estimate D2E/DX2 ! ! R22 R(7,21) 2.7895 estimate D2E/DX2 ! ! R23 R(8,9) 1.0827 estimate D2E/DX2 ! ! R24 R(8,12) 1.4809 estimate D2E/DX2 ! ! R25 R(8,16) 2.8167 estimate D2E/DX2 ! ! R26 R(8,18) 2.7943 estimate D2E/DX2 ! ! R27 R(8,20) 2.7987 estimate D2E/DX2 ! ! R28 R(9,18) 2.7895 estimate D2E/DX2 ! ! R29 R(10,11) 1.3999 estimate D2E/DX2 ! ! R30 R(10,12) 1.3999 estimate D2E/DX2 ! ! R31 R(11,13) 1.2016 estimate D2E/DX2 ! ! R32 R(14,15) 1.0867 estimate D2E/DX2 ! ! R33 R(14,16) 1.3907 estimate D2E/DX2 ! ! R34 R(16,17) 1.0867 estimate D2E/DX2 ! ! R35 R(18,19) 1.0978 estimate D2E/DX2 ! ! R36 R(18,20) 1.095 estimate D2E/DX2 ! ! R37 R(18,21) 1.558 estimate D2E/DX2 ! ! R38 R(21,22) 1.0978 estimate D2E/DX2 ! ! R39 R(21,23) 1.095 estimate D2E/DX2 ! ! A1 A(4,1,16) 118.558 estimate D2E/DX2 ! ! A2 A(4,1,18) 116.3987 estimate D2E/DX2 ! ! A3 A(16,1,18) 118.5385 estimate D2E/DX2 ! ! A4 A(3,2,14) 118.5581 estimate D2E/DX2 ! ! A5 A(3,2,21) 116.3982 estimate D2E/DX2 ! ! A6 A(14,2,21) 118.5392 estimate D2E/DX2 ! ! A7 A(7,6,8) 125.4148 estimate D2E/DX2 ! ! A8 A(7,6,11) 119.2157 estimate D2E/DX2 ! ! A9 A(8,6,11) 107.2056 estimate D2E/DX2 ! ! A10 A(6,8,9) 125.4139 estimate D2E/DX2 ! ! A11 A(6,8,12) 107.2076 estimate D2E/DX2 ! ! A12 A(9,8,12) 119.2145 estimate D2E/DX2 ! ! A13 A(11,10,12) 109.5101 estimate D2E/DX2 ! ! A14 A(6,11,10) 107.5538 estimate D2E/DX2 ! ! A15 A(6,11,13) 130.7148 estimate D2E/DX2 ! ! A16 A(10,11,13) 121.7253 estimate D2E/DX2 ! ! A17 A(5,12,8) 130.7144 estimate D2E/DX2 ! ! A18 A(5,12,10) 121.7253 estimate D2E/DX2 ! ! A19 A(8,12,10) 107.5542 estimate D2E/DX2 ! ! A20 A(2,14,15) 120.1746 estimate D2E/DX2 ! ! A21 A(2,14,16) 118.0993 estimate D2E/DX2 ! ! A22 A(15,14,16) 120.2495 estimate D2E/DX2 ! ! A23 A(1,16,14) 118.0992 estimate D2E/DX2 ! ! A24 A(1,16,17) 120.1746 estimate D2E/DX2 ! ! A25 A(14,16,17) 120.2495 estimate D2E/DX2 ! ! A26 A(1,18,19) 107.1972 estimate D2E/DX2 ! ! A27 A(1,18,20) 110.437 estimate D2E/DX2 ! ! A28 A(1,18,21) 112.4051 estimate D2E/DX2 ! ! A29 A(19,18,20) 105.9061 estimate D2E/DX2 ! ! A30 A(19,18,21) 109.3961 estimate D2E/DX2 ! ! A31 A(20,18,21) 111.206 estimate D2E/DX2 ! ! A32 A(2,21,18) 112.4048 estimate D2E/DX2 ! ! A33 A(2,21,22) 107.1976 estimate D2E/DX2 ! ! A34 A(2,21,23) 110.4366 estimate D2E/DX2 ! ! A35 A(18,21,22) 109.3969 estimate D2E/DX2 ! ! A36 A(18,21,23) 111.2056 estimate D2E/DX2 ! ! A37 A(22,21,23) 105.906 estimate D2E/DX2 ! ! D1 D(4,1,16,14) -170.7474 estimate D2E/DX2 ! ! D2 D(4,1,16,17) -4.5733 estimate D2E/DX2 ! ! D3 D(18,1,16,14) 38.5371 estimate D2E/DX2 ! ! D4 D(18,1,16,17) -155.2887 estimate D2E/DX2 ! ! D5 D(4,1,18,19) -67.5729 estimate D2E/DX2 ! ! D6 D(4,1,18,20) 47.3556 estimate D2E/DX2 ! ! D7 D(4,1,18,21) 172.1871 estimate D2E/DX2 ! ! D8 D(16,1,18,19) 83.7644 estimate D2E/DX2 ! ! D9 D(16,1,18,20) -161.3071 estimate D2E/DX2 ! ! D10 D(16,1,18,21) -36.4756 estimate D2E/DX2 ! ! D11 D(3,2,14,15) 4.5732 estimate D2E/DX2 ! ! D12 D(3,2,14,16) 170.7479 estimate D2E/DX2 ! ! D13 D(21,2,14,15) 155.2891 estimate D2E/DX2 ! ! D14 D(21,2,14,16) -38.5361 estimate D2E/DX2 ! ! D15 D(3,2,21,18) -172.1899 estimate D2E/DX2 ! ! D16 D(3,2,21,22) 67.569 estimate D2E/DX2 ! ! D17 D(3,2,21,23) -47.3594 estimate D2E/DX2 ! ! D18 D(14,2,21,18) 36.4721 estimate D2E/DX2 ! ! D19 D(14,2,21,22) -83.769 estimate D2E/DX2 ! ! D20 D(14,2,21,23) 161.3026 estimate D2E/DX2 ! ! D21 D(7,6,8,9) 0.001 estimate D2E/DX2 ! ! D22 D(7,6,8,12) -147.9017 estimate D2E/DX2 ! ! D23 D(11,6,8,9) 147.904 estimate D2E/DX2 ! ! D24 D(11,6,8,12) 0.0013 estimate D2E/DX2 ! ! D25 D(7,6,11,10) 156.1678 estimate D2E/DX2 ! ! D26 D(7,6,11,13) -24.7385 estimate D2E/DX2 ! ! D27 D(8,6,11,10) 5.914 estimate D2E/DX2 ! ! D28 D(8,6,11,13) -174.9923 estimate D2E/DX2 ! ! D29 D(6,8,12,5) 174.9907 estimate D2E/DX2 ! ! D30 D(6,8,12,10) -5.9162 estimate D2E/DX2 ! ! D31 D(9,8,12,5) 24.7372 estimate D2E/DX2 ! ! D32 D(9,8,12,10) -156.1698 estimate D2E/DX2 ! ! D33 D(12,10,11,6) -9.8217 estimate D2E/DX2 ! ! D34 D(12,10,11,13) 170.9859 estimate D2E/DX2 ! ! D35 D(11,10,12,5) -170.9857 estimate D2E/DX2 ! ! D36 D(11,10,12,8) 9.8225 estimate D2E/DX2 ! ! D37 D(2,14,16,1) 0.0 estimate D2E/DX2 ! ! D38 D(2,14,16,17) -166.1634 estimate D2E/DX2 ! ! D39 D(15,14,16,1) 166.164 estimate D2E/DX2 ! ! D40 D(15,14,16,17) 0.0006 estimate D2E/DX2 ! ! D41 D(1,18,21,2) 0.0022 estimate D2E/DX2 ! ! D42 D(1,18,21,22) 118.9631 estimate D2E/DX2 ! ! D43 D(1,18,21,23) -124.4047 estimate D2E/DX2 ! ! D44 D(19,18,21,2) -118.9578 estimate D2E/DX2 ! ! D45 D(19,18,21,22) 0.0031 estimate D2E/DX2 ! ! D46 D(19,18,21,23) 116.6353 estimate D2E/DX2 ! ! D47 D(20,18,21,2) 124.4101 estimate D2E/DX2 ! ! D48 D(20,18,21,22) -116.629 estimate D2E/DX2 ! ! D49 D(20,18,21,23) 0.0032 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 135 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.714658 3 1 0 0.154265 0.000000 3.791182 4 1 0 0.154273 0.000000 -1.076522 5 8 0 3.104412 0.936616 -0.884554 6 6 0 2.009923 -0.612329 2.062555 7 1 0 1.998471 -1.494613 2.689957 8 6 0 2.009924 -0.612329 0.652112 9 1 0 1.998457 -1.494623 0.024723 10 8 0 3.093270 1.319677 1.357297 11 6 0 2.777118 0.576273 2.500629 12 6 0 2.777121 0.576214 0.214001 13 8 0 3.104403 0.936732 3.599166 14 6 0 -0.117029 1.234278 2.052680 15 1 0 0.020421 2.162880 2.600114 16 6 0 -0.117029 1.234279 0.661976 17 1 0 0.020430 2.162879 0.114544 18 6 0 -0.720016 -1.203843 0.578309 19 1 0 -1.754934 -1.169073 0.213749 20 1 0 -0.293295 -2.131267 0.182191 21 6 0 -0.719991 -1.203861 2.136353 22 1 0 -1.754893 -1.169155 2.500961 23 1 0 -0.293203 -2.131273 2.532429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714658 0.000000 3 H 3.794319 1.087520 0.000000 4 H 1.087520 3.794318 4.867704 0.000000 5 O 3.361110 4.844476 5.607417 3.101197 0.000000 6 C 2.944295 2.199995 2.608940 3.697593 3.504652 7 H 3.669281 2.495669 2.616804 4.452112 4.462187 8 C 2.199998 2.944289 3.697591 2.608939 2.440999 9 H 2.495664 3.669261 4.452095 2.616802 2.821497 10 O 3.626585 3.626609 4.037709 4.037663 2.274368 11 C 3.781219 2.844342 2.979426 4.472965 3.420004 12 C 2.844331 3.781231 4.472988 2.979396 1.201595 13 O 4.844459 3.361121 3.101234 5.607387 4.483720 14 C 2.398048 1.405473 2.149286 3.374753 4.369625 15 H 3.382168 2.166007 2.472773 4.267742 4.812238 16 C 1.405472 2.398050 3.374755 2.149285 3.585811 17 H 2.166007 3.382168 4.267743 2.472772 3.465958 18 C 1.517269 2.555709 3.540643 2.225329 4.620366 19 H 2.119484 3.271249 4.220165 2.583913 5.408645 20 H 2.159054 3.322908 4.215143 2.515348 4.700454 21 C 2.555713 1.517269 2.225323 3.540647 5.322929 22 H 3.271297 2.119491 2.583888 4.220216 6.285605 23 H 3.322873 2.159050 2.515355 4.215102 5.712399 6 7 8 9 10 6 C 0.000000 7 H 1.082677 0.000000 8 C 1.410443 2.220669 0.000000 9 H 2.220661 2.665234 1.082677 0.000000 10 O 2.324581 3.300727 2.324558 3.300704 0.000000 11 C 1.480969 2.220519 2.327740 3.320396 1.399932 12 C 2.327742 3.320389 1.480935 2.220475 1.399933 13 O 2.441034 2.821558 3.504655 4.462202 2.274368 14 C 2.816732 3.511169 3.145708 4.004346 3.285859 15 H 3.456714 4.159088 3.931236 4.891072 3.420232 16 C 3.145713 4.004360 2.816733 3.511164 3.285845 17 H 3.931236 4.891079 3.456711 4.159084 3.420200 18 C 3.163138 3.454530 2.794264 2.789463 4.638548 19 H 4.231099 4.508396 3.830963 3.772221 5.568362 20 H 3.338826 3.456358 2.798717 2.383744 4.975812 21 C 2.794242 2.789453 3.163118 3.454486 4.638548 22 H 3.830940 3.772186 4.231093 4.508361 5.568387 23 H 2.798636 2.383678 3.338738 3.456243 4.975760 11 12 13 14 15 11 C 0.000000 12 C 2.286628 0.000000 13 O 1.201595 3.420005 0.000000 14 C 3.001619 3.491402 3.585774 0.000000 15 H 3.182232 3.976234 3.465903 1.086682 0.000000 16 C 3.491375 3.001638 4.369581 1.390704 2.153502 17 H 3.976186 3.182254 4.812164 2.153501 2.485570 18 C 4.369677 3.940976 5.322952 2.912353 3.996344 19 H 5.368011 4.856496 6.285588 3.441003 4.466378 20 H 4.704611 4.093766 5.712503 3.854439 4.938063 21 C 3.940982 4.369656 4.620384 2.512984 3.478250 22 H 4.856505 5.368021 5.408657 2.942796 3.776775 23 H 4.093737 4.704517 4.700458 3.404134 4.306122 16 17 18 19 20 16 C 0.000000 17 H 1.086682 0.000000 18 C 2.512973 3.478241 0.000000 19 H 2.942744 3.776727 1.097801 0.000000 20 H 3.404139 4.306123 1.095042 1.750201 0.000000 21 C 2.912366 3.996358 1.558043 2.183740 2.204745 22 H 3.441070 4.466454 2.183750 2.287212 2.904932 23 H 3.854422 4.938044 2.204740 2.904954 2.350238 21 22 23 21 C 0.000000 22 H 1.097801 0.000000 23 H 1.095042 1.750200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287067 1.357325 0.275686 2 6 0 -1.287086 -1.357333 0.275628 3 1 0 -1.143554 -2.433857 0.219091 4 1 0 -1.143511 2.433847 0.219192 5 8 0 1.944655 2.241861 0.009918 6 6 0 0.358786 -0.705214 -1.030444 7 1 0 0.024904 -1.332596 -1.847209 8 6 0 0.358796 0.705229 -1.030414 9 1 0 0.024906 1.332638 -1.847155 10 8 0 2.074604 0.000002 0.370382 11 6 0 1.508080 -1.143314 -0.205543 12 6 0 1.508078 1.143315 -0.205549 13 8 0 1.944656 -2.241859 0.009934 14 6 0 -0.943802 -0.695383 1.466985 15 1 0 -0.475723 -1.242837 2.280663 16 6 0 -0.943791 0.695321 1.467015 17 1 0 -0.475696 1.242733 2.280713 18 6 0 -2.398053 0.779042 -0.580702 19 1 0 -3.348282 1.143600 -0.169204 20 1 0 -2.340753 1.175182 -1.599970 21 6 0 -2.398047 -0.779001 -0.580761 22 1 0 -3.348290 -1.143612 -0.169344 23 1 0 -2.340686 -1.175056 -1.600059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286205 0.8492073 0.6472335 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 814.0939846373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.684361814 A.U. after 16 cycles Convg = 0.3327D-08 -V/T = 2.0093 S**2 = 0.0000 ********************************************************************** 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 -- -19.20162 -19.14490 -19.14489 -10.32322 -10.32320 Alpha occ. eigenvalues -- -10.23450 -10.23448 -10.22648 -10.22599 -10.21676 Alpha occ. eigenvalues -- -10.21658 -10.21004 -10.20946 -1.12075 -1.05619 Alpha occ. eigenvalues -- -1.01798 -0.87375 -0.81289 -0.77196 -0.76948 Alpha occ. eigenvalues -- -0.68429 -0.63881 -0.62436 -0.61501 -0.57204 Alpha occ. eigenvalues -- -0.53512 -0.50498 -0.49517 -0.48730 -0.47007 Alpha occ. eigenvalues -- -0.45989 -0.44281 -0.43687 -0.43302 -0.42600 Alpha occ. eigenvalues -- -0.42152 -0.39966 -0.38786 -0.38121 -0.36630 Alpha occ. eigenvalues -- -0.35675 -0.34538 -0.31562 -0.29618 -0.27280 Alpha occ. eigenvalues -- -0.26433 -0.24541 Alpha virt. eigenvalues -- -0.06349 -0.05097 0.01284 0.05468 0.05903 Alpha virt. eigenvalues -- 0.09677 0.10310 0.10780 0.12347 0.13820 Alpha virt. eigenvalues -- 0.14133 0.15099 0.16640 0.17583 0.17630 Alpha virt. eigenvalues -- 0.19737 0.20996 0.22056 0.22444 0.25390 Alpha virt. eigenvalues -- 0.26667 0.27614 0.30607 0.32556 0.37922 Alpha virt. eigenvalues -- 0.39816 0.41779 0.43513 0.45281 0.46256 Alpha virt. eigenvalues -- 0.48821 0.49896 0.52623 0.54072 0.54402 Alpha virt. eigenvalues -- 0.55771 0.56097 0.56846 0.59441 0.60816 Alpha virt. eigenvalues -- 0.61849 0.63333 0.64643 0.65700 0.68049 Alpha virt. eigenvalues -- 0.70152 0.71690 0.73315 0.75199 0.77498 Alpha virt. eigenvalues -- 0.77808 0.78349 0.81606 0.82195 0.82400 Alpha virt. eigenvalues -- 0.82912 0.83752 0.84252 0.85462 0.85743 Alpha virt. eigenvalues -- 0.86533 0.87356 0.89766 0.90835 0.91908 Alpha virt. eigenvalues -- 0.94287 0.94494 0.97234 1.00041 1.03475 Alpha virt. eigenvalues -- 1.03900 1.04369 1.07214 1.07872 1.08513 Alpha virt. eigenvalues -- 1.14291 1.15922 1.18533 1.20189 1.23570 Alpha virt. eigenvalues -- 1.23988 1.32870 1.33650 1.36259 1.37624 Alpha virt. eigenvalues -- 1.40593 1.41652 1.44042 1.45508 1.48083 Alpha virt. eigenvalues -- 1.50998 1.52812 1.53011 1.61424 1.63885 Alpha virt. eigenvalues -- 1.69085 1.71762 1.72107 1.73292 1.75886 Alpha virt. eigenvalues -- 1.77800 1.78116 1.80213 1.80253 1.81935 Alpha virt. eigenvalues -- 1.82474 1.85251 1.85301 1.88039 1.90054 Alpha virt. eigenvalues -- 1.93240 1.94902 1.96013 1.98905 2.01344 Alpha virt. eigenvalues -- 2.02958 2.04372 2.08125 2.09130 2.10790 Alpha virt. eigenvalues -- 2.13284 2.14264 2.22110 2.23351 2.25160 Alpha virt. eigenvalues -- 2.26845 2.29382 2.29457 2.32601 2.36518 Alpha virt. eigenvalues -- 2.37361 2.38864 2.41579 2.42376 2.46655 Alpha virt. eigenvalues -- 2.51847 2.56584 2.58107 2.61814 2.64413 Alpha virt. eigenvalues -- 2.65303 2.67385 2.67603 2.68410 2.70184 Alpha virt. eigenvalues -- 2.72505 2.80870 2.83286 2.88668 2.90768 Alpha virt. eigenvalues -- 2.99327 3.02575 3.06302 3.14448 3.23694 Alpha virt. eigenvalues -- 4.03786 4.09532 4.10880 4.17912 4.29221 Alpha virt. eigenvalues -- 4.33829 4.41236 4.42035 4.50654 4.55399 Alpha virt. eigenvalues -- 4.55638 4.75776 4.93761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991847 -0.021277 0.000262 0.364944 -0.002550 -0.019979 2 C -0.021277 4.991844 0.364944 0.000262 0.000019 0.130604 3 H 0.000262 0.364944 0.559853 -0.000006 0.000000 -0.016483 4 H 0.364944 0.000262 -0.000006 0.559851 0.002906 0.001603 5 O -0.002550 0.000019 0.000000 0.002906 7.983455 0.003566 6 C -0.019979 0.130604 -0.016483 0.001603 0.003566 5.416297 7 H 0.001115 -0.011084 -0.000268 -0.000049 -0.000033 0.355454 8 C 0.130602 -0.019980 0.001603 -0.016483 -0.074519 0.344497 9 H -0.011084 0.001115 -0.000049 -0.000268 0.000386 -0.029978 10 O -0.002083 -0.002082 0.000072 0.000072 -0.065238 -0.099365 11 C 0.000248 -0.007206 -0.000288 -0.000021 0.000067 0.323022 12 C -0.007205 0.000248 -0.000021 -0.000288 0.611089 -0.032387 13 O 0.000019 -0.002549 0.002905 0.000000 -0.000027 -0.074516 14 C -0.043626 0.519426 -0.038196 0.006725 0.000129 -0.007305 15 H 0.005451 -0.046891 -0.006332 -0.000119 0.000002 0.000934 16 C 0.519423 -0.043625 0.006725 -0.038196 -0.001903 -0.031335 17 H -0.046891 0.005451 -0.000119 -0.006332 0.000187 -0.000064 18 C 0.373099 -0.032715 0.004773 -0.044075 0.000091 -0.011659 19 H -0.035827 0.001629 -0.000096 -0.000975 -0.000001 0.000202 20 H -0.033895 0.001377 -0.000143 -0.001302 0.000002 0.001322 21 C -0.032714 0.373098 -0.044076 0.004773 0.000000 -0.015747 22 H 0.001629 -0.035826 -0.000975 -0.000096 0.000000 0.002456 23 H 0.001376 -0.033896 -0.001301 -0.000143 0.000000 -0.005430 7 8 9 10 11 12 1 C 0.001115 0.130602 -0.011084 -0.002083 0.000248 -0.007205 2 C -0.011084 -0.019980 0.001115 -0.002082 -0.007206 0.000248 3 H -0.000268 0.001603 -0.000049 0.000072 -0.000288 -0.000021 4 H -0.000049 -0.016483 -0.000268 0.000072 -0.000021 -0.000288 5 O -0.000033 -0.074519 0.000386 -0.065238 0.000067 0.611089 6 C 0.355454 0.344497 -0.029978 -0.099365 0.323022 -0.032387 7 H 0.528238 -0.029977 -0.002782 0.002635 -0.025905 0.003594 8 C -0.029977 5.416297 0.355452 -0.099365 -0.032391 0.323026 9 H -0.002782 0.355452 0.528244 0.002635 0.003594 -0.025907 10 O 0.002635 -0.099365 0.002635 8.357666 0.215787 0.215786 11 C -0.025905 -0.032391 0.003594 0.215787 4.307081 -0.023553 12 C 0.003594 0.323026 -0.025907 0.215786 -0.023553 4.307066 13 O 0.000386 0.003565 -0.000033 -0.065237 0.611086 0.000067 14 C 0.000545 -0.031335 0.000642 0.003468 -0.002871 -0.000665 15 H -0.000075 -0.000064 0.000007 -0.000276 0.001401 -0.000064 16 C 0.000642 -0.007305 0.000545 0.003468 -0.000665 -0.002871 17 H 0.000007 0.000934 -0.000075 -0.000276 -0.000064 0.001401 18 C -0.000322 -0.015746 -0.003382 -0.000010 0.000128 0.000936 19 H 0.000015 0.002456 0.000052 0.000000 0.000002 -0.000033 20 H -0.000253 -0.005429 0.004451 0.000000 -0.000019 0.000249 21 C -0.003382 -0.011659 -0.000322 -0.000010 0.000936 0.000128 22 H 0.000052 0.000202 0.000015 0.000000 -0.000033 0.000002 23 H 0.004451 0.001322 -0.000253 0.000000 0.000249 -0.000019 13 14 15 16 17 18 1 C 0.000019 -0.043626 0.005451 0.519423 -0.046891 0.373099 2 C -0.002549 0.519426 -0.046891 -0.043625 0.005451 -0.032715 3 H 0.002905 -0.038196 -0.006332 0.006725 -0.000119 0.004773 4 H 0.000000 0.006725 -0.000119 -0.038196 -0.006332 -0.044075 5 O -0.000027 0.000129 0.000002 -0.001903 0.000187 0.000091 6 C -0.074516 -0.007305 0.000934 -0.031335 -0.000064 -0.011659 7 H 0.000386 0.000545 -0.000075 0.000642 0.000007 -0.000322 8 C 0.003565 -0.031335 -0.000064 -0.007305 0.000934 -0.015746 9 H -0.000033 0.000642 0.000007 0.000545 -0.000075 -0.003382 10 O -0.065237 0.003468 -0.000276 0.003468 -0.000276 -0.000010 11 C 0.611086 -0.002871 0.001401 -0.000665 -0.000064 0.000128 12 C 0.000067 -0.000665 -0.000064 -0.002871 0.001401 0.000936 13 O 7.983451 -0.001903 0.000187 0.000129 0.000002 0.000000 14 C -0.001903 4.899916 0.372397 0.537832 -0.045184 -0.027781 15 H 0.000187 0.372397 0.557698 -0.045184 -0.006361 -0.000090 16 C 0.000129 0.537832 -0.045184 4.899921 0.372397 -0.031674 17 H 0.000002 -0.045184 -0.006361 0.372397 0.557698 0.004855 18 C 0.000000 -0.027781 -0.000090 -0.031674 0.004855 5.058236 19 H 0.000000 0.001769 -0.000003 -0.005702 -0.000059 0.374743 20 H 0.000000 0.000701 0.000013 0.003861 -0.000150 0.364926 21 C 0.000091 -0.031674 0.004855 -0.027781 -0.000090 0.329654 22 H -0.000001 -0.005701 -0.000059 0.001769 -0.000003 -0.032284 23 H 0.000002 0.003861 -0.000150 0.000701 0.000013 -0.029587 19 20 21 22 23 1 C -0.035827 -0.033895 -0.032714 0.001629 0.001376 2 C 0.001629 0.001377 0.373098 -0.035826 -0.033896 3 H -0.000096 -0.000143 -0.044076 -0.000975 -0.001301 4 H -0.000975 -0.001302 0.004773 -0.000096 -0.000143 5 O -0.000001 0.000002 0.000000 0.000000 0.000000 6 C 0.000202 0.001322 -0.015747 0.002456 -0.005430 7 H 0.000015 -0.000253 -0.003382 0.000052 0.004451 8 C 0.002456 -0.005429 -0.011659 0.000202 0.001322 9 H 0.000052 0.004451 -0.000322 0.000015 -0.000253 10 O 0.000000 0.000000 -0.000010 0.000000 0.000000 11 C 0.000002 -0.000019 0.000936 -0.000033 0.000249 12 C -0.000033 0.000249 0.000128 0.000002 -0.000019 13 O 0.000000 0.000000 0.000091 -0.000001 0.000002 14 C 0.001769 0.000701 -0.031674 -0.005701 0.003861 15 H -0.000003 0.000013 0.004855 -0.000059 -0.000150 16 C -0.005702 0.003861 -0.027781 0.001769 0.000701 17 H -0.000059 -0.000150 -0.000090 -0.000003 0.000013 18 C 0.374743 0.364926 0.329654 -0.032284 -0.029587 19 H 0.572111 -0.037626 -0.032285 -0.011229 0.004232 20 H -0.037626 0.586346 -0.029586 0.004232 -0.009424 21 C -0.032285 -0.029586 5.058238 0.374743 0.364926 22 H -0.011229 0.004232 0.374743 0.572111 -0.037627 23 H 0.004232 -0.009424 0.364926 -0.037627 0.586350 Mulliken atomic charges: 1 1 C -0.132885 2 C -0.132886 3 H 0.167217 4 H 0.167218 5 O -0.457627 6 C -0.235708 7 H 0.176997 8 C -0.235702 9 H 0.176995 10 O -0.467647 11 C 0.629412 12 C 0.629417 13 O -0.457623 14 C -0.111169 15 H 0.162724 16 C -0.111170 17 H 0.162723 18 C -0.282116 19 H 0.166625 20 H 0.150348 21 C -0.282114 22 H 0.166624 23 H 0.150347 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034333 2 C 0.034331 3 H 0.000000 4 H 0.000000 5 O -0.457627 6 C -0.058711 7 H 0.000000 8 C -0.058707 9 H 0.000000 10 O -0.467647 11 C 0.629412 12 C 0.629417 13 O -0.457623 14 C 0.051555 15 H 0.000000 16 C 0.051553 17 H 0.000000 18 C 0.034857 19 H 0.000000 20 H 0.000000 21 C 0.034857 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1917.5788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9412 Y= 0.0000 Z= -1.4963 Tot= 6.1268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4159 YY= -82.1780 ZZ= -68.9653 XY= -0.0001 XZ= -0.9083 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8961 YY= -4.6583 ZZ= 8.5544 XY= -0.0001 XZ= -0.9083 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7101 YYY= -0.0002 ZZZ= 1.6268 XYY= -27.8401 XXY= -0.0002 XXZ= -9.3049 XZZ= 7.8813 YZZ= -0.0001 YYZ= -0.4791 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1275.0522 YYYY= -846.1363 ZZZZ= -367.7153 XXXY= -0.0002 XXXZ= -4.0636 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 12.9206 ZZZY= 0.0000 XXYY= -393.7866 XXZZ= -281.7016 YYZZ= -182.2237 XXYZ= 0.0004 YYXZ= 0.6968 ZZXY= -0.0002 N-N= 8.140939846373D+02 E-N=-3.055517809393D+03 KE= 6.070440101336D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007163029 -0.002188127 0.002328583 2 6 0.007164460 -0.002189518 -0.002327918 3 1 -0.000001007 -0.000002360 -0.000001533 4 1 -0.000001336 -0.000002923 0.000001524 5 8 -0.000006184 0.000012626 0.000000270 6 6 -0.007165807 0.002196711 0.002320553 7 1 -0.000001470 0.000010983 -0.000005684 8 6 -0.007174527 0.002174975 -0.002317900 9 1 -0.000001966 0.000010172 0.000005769 10 8 0.000004124 0.000004137 0.000001527 11 6 0.000022351 0.000003271 0.000001476 12 6 0.000026247 0.000016340 -0.000003679 13 8 -0.000008027 0.000011316 -0.000002285 14 6 -0.000027865 0.000000177 0.000001802 15 1 -0.000014919 -0.000005559 -0.000000586 16 6 -0.000025743 0.000000644 -0.000001612 17 1 -0.000015109 -0.000005423 0.000000622 18 6 0.000012763 -0.000009795 -0.000006289 19 1 0.000006762 -0.000011864 0.000000186 20 1 0.000011848 -0.000002184 0.000001203 21 6 0.000014735 -0.000009754 0.000005909 22 1 0.000006436 -0.000011608 -0.000001422 23 1 0.000011206 -0.000002237 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174527 RMS 0.001888960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002467314 RMS 0.000556190 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00022604 RMS(Int)= 0.00037086 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00037086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000422 -0.000155 0.000215 2 6 0 -0.000095 0.000009 2.714783 3 1 0 0.154110 -0.000016 3.791238 4 1 0 0.154589 -0.000105 -1.076646 5 8 0 3.104774 0.936796 -0.884635 6 6 0 2.009715 -0.612294 2.062328 7 1 0 1.998350 -1.494594 2.689753 8 6 0 2.009698 -0.612235 0.651769 9 1 0 1.998454 -1.494728 0.024358 10 8 0 3.093256 1.319756 1.357216 11 6 0 2.776945 0.576307 2.500471 12 6 0 2.777224 0.576382 0.213838 13 8 0 3.104206 0.936683 3.599042 14 6 0 -0.117053 1.234354 2.052834 15 1 0 0.020320 2.162962 2.600276 16 6 0 -0.116849 1.234326 0.662186 17 1 0 0.020622 2.162905 0.114720 18 6 0 -0.719947 -1.204011 0.578469 19 1 0 -1.754828 -1.169161 0.213812 20 1 0 -0.293319 -2.131522 0.182413 21 6 0 -0.720100 -1.203872 2.136459 22 1 0 -1.755010 -1.169044 2.501033 23 1 0 -0.293385 -2.131283 2.532579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714568 0.000000 3 H 3.794137 1.087444 0.000000 4 H 1.087841 3.794583 4.867884 0.000000 5 O 3.361226 4.844955 5.607836 3.101329 0.000000 6 C 2.943515 2.199988 2.609077 3.697218 3.504772 7 H 3.668608 2.495646 2.616917 4.451822 4.462296 8 C 2.199172 2.944510 3.697875 2.608362 2.441153 9 H 2.495288 3.669717 4.452544 2.616475 2.821794 10 O 3.626188 3.626781 4.037926 4.037509 2.274354 11 C 3.780564 2.844292 2.979512 4.472668 3.419995 12 C 2.844056 3.781591 4.473338 2.979244 1.201595 13 O 4.843831 3.360946 3.101196 5.607127 4.483677 14 C 2.398137 1.405511 2.149243 3.375104 4.370061 15 H 3.382276 2.166078 2.472805 4.268096 4.812686 16 C 1.405668 2.397983 3.374609 2.149659 3.586089 17 H 2.166183 3.382141 4.267650 2.473036 3.466129 18 C 1.517425 2.555717 3.540545 2.225671 4.620846 19 H 2.119694 3.271224 4.220062 2.584153 5.409009 20 H 2.159213 3.322996 4.215107 2.515709 4.701085 21 C 2.555704 1.517299 2.225265 3.540929 5.323451 22 H 3.271382 2.119459 2.583795 4.220519 6.286082 23 H 3.322784 2.159079 2.515307 4.215342 5.712963 6 7 8 9 10 6 C 0.000000 7 H 1.082703 0.000000 8 C 1.410559 2.220825 0.000000 9 H 2.220842 2.665396 1.082850 0.000000 10 O 2.324664 3.300764 2.324724 3.300973 0.000000 11 C 1.481007 2.220511 2.327874 3.320598 1.399929 12 C 2.327860 3.320503 1.481111 2.220784 1.399926 13 O 2.441051 2.821495 3.504784 4.462378 2.274346 14 C 2.816619 3.511090 3.145782 4.004744 3.285919 15 H 3.456751 4.159125 3.931415 4.891530 3.420399 16 C 3.145263 4.004011 2.816399 3.511277 3.285596 17 H 3.930827 4.890757 3.456335 4.159118 3.419909 18 C 3.162755 3.454142 2.794018 2.789491 4.638573 19 H 4.230709 4.508053 3.830618 3.772136 5.568303 20 H 3.338577 3.456035 2.798645 2.383843 4.975979 21 C 2.794163 2.789377 3.163248 3.454866 4.638707 22 H 3.830873 3.772176 4.231176 4.508712 5.568495 23 H 2.798702 2.383722 3.339034 3.456718 4.975991 11 12 13 14 15 11 C 0.000000 12 C 2.286632 0.000000 13 O 1.201595 3.419991 0.000000 14 C 3.001438 3.491657 3.585510 0.000000 15 H 3.182203 3.976536 3.465782 1.086682 0.000000 16 C 3.490891 3.001594 4.369086 1.390648 2.153456 17 H 3.975729 3.182096 4.811717 2.153474 2.485557 18 C 4.369425 3.941187 5.322648 2.912534 3.996524 19 H 5.367721 4.856584 6.285267 3.441104 4.466476 20 H 4.704492 4.094137 5.712304 3.854694 4.938321 21 C 3.940922 4.370017 4.620221 2.513087 3.478350 22 H 4.856426 5.368326 5.408484 2.942807 3.776760 23 H 4.093776 4.704960 4.700361 3.404227 4.306220 16 17 18 19 20 16 C 0.000000 17 H 1.086682 0.000000 18 C 2.513209 3.478452 0.000000 19 H 2.942918 3.776864 1.097801 0.000000 20 H 3.404446 4.306418 1.095056 1.750180 0.000000 21 C 2.912422 3.996409 1.557990 2.183675 2.204761 22 H 3.441093 4.466458 2.183766 2.287222 2.904979 23 H 3.854459 4.938086 2.204617 2.904854 2.350166 21 22 23 21 C 0.000000 22 H 1.097801 0.000000 23 H 1.095029 1.750213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286205 -1.357548 0.275657 2 6 0 1.287685 1.357020 0.275564 3 1 0 1.144635 2.433522 0.218865 4 1 0 1.142321 -2.434362 0.219387 5 8 0 -1.945902 -2.241178 0.010097 6 6 0 -0.358239 0.704998 -1.030478 7 1 0 -0.024130 1.332162 -1.847351 8 6 0 -0.358796 -0.705560 -1.030192 9 1 0 -0.025218 -1.333233 -1.847087 10 8 0 -2.074633 0.000780 0.370283 11 6 0 -1.507462 1.143722 -0.205741 12 6 0 -1.508641 -1.142910 -0.205407 13 8 0 -1.943582 2.242498 0.009481 14 6 0 0.943966 0.695396 1.467023 15 1 0 0.476102 1.243151 2.280623 16 6 0 0.943243 -0.695252 1.467145 17 1 0 0.474872 -1.242405 2.280857 18 6 0 2.397812 -0.779865 -0.580608 19 1 0 3.347806 -1.144827 -0.168925 20 1 0 2.340557 -1.176062 -1.599871 21 6 0 2.398512 0.778125 -0.580673 22 1 0 3.348826 1.142394 -0.169116 23 1 0 2.341449 1.174104 -1.600002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286433 0.8492050 0.6472338 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 814.0907458876 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.684373960 A.U. after 16 cycles Convg = 0.9725D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007206097 -0.002182050 0.002172807 2 6 0.007212936 -0.002230699 -0.002395130 3 1 0.000010389 -0.000004590 0.000049416 4 1 -0.000038468 -0.000000264 0.000214765 5 8 -0.000021276 0.000002463 0.000015354 6 6 -0.007172454 0.002219727 0.002360000 7 1 0.000009086 0.000020009 -0.000024834 8 6 -0.007218136 0.002172208 -0.002365009 9 1 0.000015112 0.000108538 0.000071381 10 8 -0.000010106 -0.000016584 -0.000018306 11 6 0.000024228 -0.000040369 0.000008515 12 6 0.000010326 -0.000029048 -0.000001733 13 8 -0.000010601 0.000017814 0.000000960 14 6 -0.000026857 0.000001936 -0.000040682 15 1 -0.000020815 -0.000007944 0.000004333 16 6 -0.000035300 -0.000066481 -0.000035167 17 1 -0.000020620 -0.000008778 -0.000002898 18 6 0.000024190 0.000052754 -0.000047066 19 1 0.000012776 -0.000000324 -0.000006129 20 1 0.000018590 0.000009714 0.000008529 21 6 0.000015042 0.000003506 0.000024169 22 1 0.000001518 -0.000018529 -0.000007912 23 1 0.000014344 -0.000003011 0.000014635 ------------------------------------------------------------------- Cartesian Forces: Max 0.007218136 RMS 0.001898112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002497007 RMS 0.000554638 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00022603 RMS(Int)= 0.00037086 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00037086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000095 0.000009 -0.000125 2 6 0 0.000422 -0.000155 2.714444 3 1 0 0.154581 -0.000105 3.791306 4 1 0 0.154118 -0.000016 -1.076578 5 8 0 3.104216 0.936567 -0.884429 6 6 0 2.009698 -0.612235 2.062898 7 1 0 1.998468 -1.494719 2.690322 8 6 0 2.009716 -0.612294 0.652339 9 1 0 1.998336 -1.494603 0.024927 10 8 0 3.093256 1.319756 1.357378 11 6 0 2.777221 0.576440 2.500792 12 6 0 2.776947 0.576249 0.214159 13 8 0 3.104765 0.936912 3.599248 14 6 0 -0.116849 1.234325 2.052470 15 1 0 0.020612 2.162905 2.599938 16 6 0 -0.117053 1.234354 0.661822 17 1 0 0.020329 2.162962 0.114382 18 6 0 -0.720125 -1.203854 0.578203 19 1 0 -1.755051 -1.168963 0.213677 20 1 0 -0.293477 -2.131278 0.182041 21 6 0 -0.719922 -1.204028 2.136193 22 1 0 -1.754787 -1.169243 2.500899 23 1 0 -0.293227 -2.131527 2.532207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714568 0.000000 3 H 3.794584 1.087841 0.000000 4 H 1.087444 3.794136 4.867884 0.000000 5 O 3.360935 4.843849 5.607156 3.101159 0.000000 6 C 2.944516 2.199168 2.608362 3.697878 3.504782 7 H 3.669737 2.495293 2.616477 4.452561 4.462363 8 C 2.199991 2.943509 3.697216 2.609077 2.441016 9 H 2.495640 3.668587 4.451805 2.616914 2.821434 10 O 3.626757 3.626212 4.037555 4.037880 2.274346 11 C 3.781578 2.844068 2.979273 4.473315 3.419991 12 C 2.844281 3.780576 4.472691 2.979483 1.201595 13 O 4.844937 3.361237 3.101366 5.607807 4.483677 14 C 2.397981 1.405668 2.149661 3.374606 4.369131 15 H 3.382140 2.166183 2.473038 4.267649 4.811791 16 C 1.405511 2.398138 3.375106 2.149242 3.585547 17 H 2.166078 3.382276 4.268097 2.472804 3.465837 18 C 1.517299 2.555700 3.540925 2.225271 4.620204 19 H 2.119452 3.271334 4.220468 2.583819 5.408472 20 H 2.159083 3.322819 4.215382 2.515301 4.700356 21 C 2.555721 1.517425 2.225665 3.540549 5.322625 22 H 3.271271 2.119700 2.584129 4.220113 6.285284 23 H 3.322962 2.159209 2.515715 4.215066 5.712199 6 7 8 9 10 6 C 0.000000 7 H 1.082850 0.000000 8 C 1.410559 2.220850 0.000000 9 H 2.220817 2.665396 1.082703 0.000000 10 O 2.324747 3.300995 2.324641 3.300741 0.000000 11 C 1.481145 2.220828 2.327859 3.320510 1.399926 12 C 2.327875 3.320590 1.480973 2.220467 1.399930 13 O 2.441188 2.821855 3.504774 4.462311 2.274353 14 C 2.816398 3.511282 3.145258 4.003997 3.285609 15 H 3.456338 4.159122 3.930827 4.890750 3.419941 16 C 3.145787 4.004757 2.816620 3.511085 3.285906 17 H 3.931415 4.891537 3.456747 4.159122 3.420368 18 C 3.163268 3.454909 2.794185 2.789387 4.638707 19 H 4.231182 4.508746 3.830897 3.772212 5.568470 20 H 3.339121 3.456834 2.798783 2.383788 4.976044 21 C 2.793996 2.789481 3.162735 3.454099 4.638574 22 H 3.830594 3.772100 4.230703 4.508018 5.568328 23 H 2.798564 2.383777 3.338490 3.455920 4.975927 11 12 13 14 15 11 C 0.000000 12 C 2.286632 0.000000 13 O 1.201595 3.419995 0.000000 14 C 3.001574 3.490919 3.586052 0.000000 15 H 3.182073 3.975777 3.466074 1.086682 0.000000 16 C 3.491630 3.001457 4.370017 1.390648 2.153474 17 H 3.976488 3.182225 4.812612 2.153456 2.485557 18 C 4.370037 3.940915 5.323474 2.912409 3.996395 19 H 5.368316 4.856416 6.286064 3.441026 4.466382 20 H 4.705053 4.093805 5.713067 3.854476 4.938105 21 C 3.941193 4.369404 4.620863 2.513220 3.478461 22 H 4.856594 5.367731 5.409020 2.942969 3.776912 23 H 4.094108 4.704398 4.701090 3.404441 4.306417 16 17 18 19 20 16 C 0.000000 17 H 1.086682 0.000000 18 C 2.513076 3.478341 0.000000 19 H 2.942755 3.776712 1.097801 0.000000 20 H 3.404232 4.306221 1.095029 1.750214 0.000000 21 C 2.912547 3.996538 1.557990 2.183756 2.204622 22 H 3.441171 4.466552 2.183685 2.287222 2.904831 23 H 3.854676 4.938302 2.204755 2.905002 2.350166 21 22 23 21 C 0.000000 22 H 1.097801 0.000000 23 H 1.095056 1.750179 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287666 1.357012 0.275622 2 6 0 -1.286224 -1.357556 0.275599 3 1 0 -1.142363 -2.434371 0.219286 4 1 0 -1.144593 2.433513 0.218965 5 8 0 1.943580 2.242501 0.009465 6 6 0 0.358785 -0.705545 -1.030221 7 1 0 0.025215 -1.333192 -1.847140 8 6 0 0.358250 0.705013 -1.030449 9 1 0 0.024132 1.332204 -1.847298 10 8 0 2.074633 0.000785 0.370283 11 6 0 1.508644 -1.142909 -0.205400 12 6 0 1.507459 1.143723 -0.205747 13 8 0 1.945903 -2.241176 0.010113 14 6 0 -0.943253 -0.695313 1.467114 15 1 0 -0.474898 -1.242510 2.280808 16 6 0 -0.943955 0.695334 1.467053 17 1 0 -0.476076 1.243047 2.280672 18 6 0 -2.398518 0.778165 -0.580614 19 1 0 -3.348817 1.142382 -0.168977 20 1 0 -2.341516 1.174230 -1.599913 21 6 0 -2.397806 -0.779824 -0.580667 22 1 0 -3.347814 -1.144839 -0.169065 23 1 0 -2.340491 -1.175936 -1.599960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286433 0.8492050 0.6472338 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 814.0907460246 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.684373956 A.U. after 16 cycles Convg = 0.9725D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007211504 -0.002229307 0.002395795 2 6 0.007207533 -0.002183437 -0.002172142 3 1 -0.000038137 0.000000298 -0.000214775 4 1 0.000010060 -0.000005154 -0.000049424 5 8 -0.000008757 0.000019124 -0.000002976 6 6 -0.007209425 0.002193925 0.002367657 7 1 0.000015607 0.000109351 -0.000071301 8 6 -0.007181170 0.002197998 -0.002357345 9 1 0.000008589 0.000019197 0.000024917 10 8 -0.000010106 -0.000016582 0.000021360 11 6 0.000006437 -0.000042102 -0.000000464 12 6 0.000028122 -0.000027304 -0.000010716 13 8 -0.000023119 0.000001154 -0.000017365 14 6 -0.000037423 -0.000066950 0.000035355 15 1 -0.000020429 -0.000008915 0.000002934 16 6 -0.000024735 0.000002404 0.000040872 17 1 -0.000021005 -0.000007807 -0.000004297 18 6 0.000013071 0.000003467 -0.000024547 19 1 0.000001844 -0.000018784 0.000006676 20 1 0.000014985 -0.000002959 -0.000013950 21 6 0.000026159 0.000052795 0.000046685 22 1 0.000012449 -0.000000069 0.000004893 23 1 0.000017948 0.000009658 -0.000007842 ------------------------------------------------------------------- Cartesian Forces: Max 0.007211504 RMS 0.001898109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002497681 RMS 0.000554654 Search for a saddle point. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.02029 -0.01483 0.00606 0.01205 0.01237 Eigenvalues --- 0.01422 0.01500 0.01541 0.01572 0.01644 Eigenvalues --- 0.01907 0.01989 0.02104 0.02118 0.02156 Eigenvalues --- 0.02205 0.02219 0.02432 0.03065 0.03335 Eigenvalues --- 0.04303 0.05064 0.05421 0.09006 0.09241 Eigenvalues --- 0.09370 0.10665 0.11282 0.11893 0.13895 Eigenvalues --- 0.14109 0.15353 0.15609 0.15674 0.18839 Eigenvalues --- 0.19161 0.21373 0.24089 0.24969 0.25000 Eigenvalues --- 0.25084 0.25344 0.27585 0.30183 0.30910 Eigenvalues --- 0.31945 0.33528 0.33738 0.33857 0.33926 Eigenvalues --- 0.33929 0.34327 0.34545 0.35199 0.35199 Eigenvalues --- 0.38113 0.38764 0.40420 0.43846 0.44477 Eigenvalues --- 0.45352 1.04029 1.040341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00571 0.35842 0.16122 0.11610 -0.06352 R6 R7 R8 R9 R10 1 -0.01792 -0.00551 0.36591 0.17123 0.12112 R11 R12 R13 R14 R15 1 -0.06395 -0.01865 0.21079 0.20848 0.00357 R16 R17 R18 R19 R20 1 -0.00254 -0.07997 -0.01681 0.14076 0.15220 R21 R22 R23 R24 R25 1 0.03175 -0.00173 -0.00206 -0.01570 0.13322 R26 R27 R28 R29 R30 1 0.14806 0.03129 -0.00571 0.00812 0.00775 R31 R32 R33 R34 R35 1 0.00372 0.00131 0.05967 0.00128 0.00055 R36 R37 R38 R39 A1 1 0.00078 0.01168 0.00065 0.00078 0.02397 A2 A3 A4 A5 A6 1 0.02448 0.05077 0.02446 0.02474 0.05142 A7 A8 A9 A10 A11 1 0.04128 0.04732 0.01391 0.03974 0.01307 A12 A13 A14 A15 A16 1 0.04651 -0.01992 0.00277 0.00550 -0.00773 A17 A18 A19 A20 A21 1 0.00514 -0.00742 0.00283 -0.00118 0.02020 A22 A23 A24 A25 A26 1 -0.02164 0.01936 -0.00119 -0.02119 -0.00133 A27 A28 A29 A30 A31 1 0.01311 0.01777 -0.00336 -0.01821 -0.00947 A32 A33 A34 A35 A36 1 0.01791 -0.00162 0.01352 -0.01869 -0.00917 A37 D1 D2 D3 D4 1 -0.00349 0.07176 0.05493 -0.14200 -0.15882 D5 D6 D7 D8 D9 1 -0.08725 -0.08522 -0.07449 0.12159 0.12361 D10 D11 D12 D13 D14 1 0.13435 -0.05699 -0.07201 0.15975 0.14472 D15 D16 D17 D18 D19 1 0.07530 0.08876 0.08684 -0.13651 -0.12306 D20 D21 D22 D23 D24 1 -0.12498 -0.00473 -0.19502 0.19145 0.00116 D25 D26 D27 D28 D29 1 0.14191 0.18215 -0.03848 0.00176 -0.00398 D30 D31 D32 D33 D34 1 0.03653 -0.17865 -0.13813 0.06620 0.03020 D35 D36 D37 D38 D39 1 -0.02924 -0.06548 -0.00158 0.01238 -0.01368 D40 D41 D42 D43 D44 1 0.00028 0.00089 -0.00230 -0.02339 0.00348 D45 D46 D47 D48 D49 1 0.00029 -0.02079 0.02429 0.02110 0.00001 RFO step: Lambda0=1.485900211D-03 Lambda=-1.48268564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.03250054 RMS(Int)= 0.00059696 Iteration 2 RMS(Cart)= 0.00063644 RMS(Int)= 0.00022364 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05512 0.00072 0.00000 -0.00094 -0.00122 2.05389 R2 4.15739 -0.00247 0.00000 -0.08640 -0.08632 4.07107 R3 4.71612 -0.00119 0.00000 -0.10160 -0.10191 4.61421 R4 5.37501 -0.00093 0.00000 -0.05280 -0.05270 5.32231 R5 2.65596 0.00068 0.00000 0.00410 0.00410 2.66006 R6 2.86722 0.00056 0.00000 0.00631 0.00647 2.87370 R7 2.05512 0.00072 0.00000 0.00096 0.00069 2.05581 R8 4.15739 -0.00247 0.00000 0.08367 0.08372 4.24111 R9 4.71613 -0.00119 0.00000 0.10046 0.10017 4.81630 R10 5.37503 -0.00093 0.00000 0.05206 0.05219 5.42722 R11 2.65596 0.00068 0.00000 -0.00352 -0.00351 2.65245 R12 2.86722 0.00056 0.00000 -0.00617 -0.00600 2.86122 R13 4.93018 -0.00130 0.00000 0.03618 0.03668 4.96686 R14 4.93018 -0.00130 0.00000 -0.03774 -0.03724 4.89294 R15 2.27069 0.00000 0.00000 -0.00132 -0.00132 2.26937 R16 2.04596 0.00059 0.00000 -0.00426 -0.00419 2.04177 R17 2.66535 0.00068 0.00000 0.00036 0.00071 2.66606 R18 2.79863 0.00062 0.00000 -0.00956 -0.00961 2.78901 R19 5.32285 -0.00131 0.00000 0.07488 0.07468 5.39754 R20 5.28035 -0.00096 0.00000 0.04175 0.04126 5.32161 R21 5.28865 -0.00002 0.00000 0.00707 0.00701 5.29566 R22 5.27130 -0.00016 0.00000 0.03477 0.03515 5.30645 R23 2.04596 0.00059 0.00000 0.00426 0.00432 2.05029 R24 2.79856 0.00063 0.00000 0.00968 0.00963 2.80819 R25 5.32285 -0.00131 0.00000 -0.07563 -0.07577 5.24708 R26 5.28039 -0.00096 0.00000 -0.04287 -0.04336 5.23703 R27 5.28881 -0.00002 0.00000 -0.00739 -0.00747 5.28134 R28 5.27132 -0.00016 0.00000 -0.03462 -0.03422 5.23710 R29 2.64549 -0.00003 0.00000 0.00301 0.00294 2.64843 R30 2.64549 -0.00003 0.00000 -0.00308 -0.00316 2.64233 R31 2.27069 0.00000 0.00000 0.00128 0.00128 2.27197 R32 2.05353 0.00000 0.00000 0.00022 0.00022 2.05375 R33 2.62805 -0.00034 0.00000 -0.00028 -0.00049 2.62756 R34 2.05353 0.00000 0.00000 -0.00023 -0.00023 2.05330 R35 2.07454 0.00000 0.00000 -0.00084 -0.00084 2.07370 R36 2.06933 0.00000 0.00000 0.00005 0.00007 2.06940 R37 2.94428 -0.00032 0.00000 -0.00004 -0.00009 2.94419 R38 2.07454 0.00000 0.00000 0.00084 0.00084 2.07538 R39 2.06933 0.00000 0.00000 -0.00006 -0.00005 2.06928 A1 2.06923 -0.00019 0.00000 -0.00621 -0.00650 2.06272 A2 2.03154 -0.00018 0.00000 -0.00380 -0.00409 2.02745 A3 2.06889 -0.00005 0.00000 -0.00697 -0.00702 2.06187 A4 2.06923 -0.00019 0.00000 0.00603 0.00577 2.07500 A5 2.03153 -0.00018 0.00000 0.00361 0.00333 2.03486 A6 2.06890 -0.00005 0.00000 0.00652 0.00648 2.07538 A7 2.18890 -0.00013 0.00000 0.01514 0.01426 2.20316 A8 2.08071 -0.00014 0.00000 0.00803 0.00737 2.08808 A9 1.87109 -0.00019 0.00000 0.00807 0.00788 1.87898 A10 2.18889 -0.00012 0.00000 -0.01547 -0.01638 2.17251 A11 1.87113 -0.00019 0.00000 -0.00818 -0.00838 1.86275 A12 2.08069 -0.00014 0.00000 -0.00842 -0.00913 2.07155 A13 1.91131 0.00005 0.00000 0.00010 0.00002 1.91133 A14 1.87717 0.00015 0.00000 -0.00081 -0.00076 1.87640 A15 2.28140 -0.00008 0.00000 0.00314 0.00311 2.28452 A16 2.12451 -0.00007 0.00000 -0.00235 -0.00237 2.12214 A17 2.28140 -0.00008 0.00000 -0.00318 -0.00321 2.27819 A18 2.12451 -0.00007 0.00000 0.00242 0.00240 2.12691 A19 1.87717 0.00015 0.00000 0.00077 0.00082 1.87800 A20 2.09744 0.00009 0.00000 0.00039 0.00043 2.09787 A21 2.06122 -0.00018 0.00000 0.00701 0.00679 2.06801 A22 2.09875 0.00007 0.00000 -0.00360 -0.00359 2.09515 A23 2.06122 -0.00018 0.00000 -0.00716 -0.00737 2.05385 A24 2.09744 0.00009 0.00000 -0.00039 -0.00035 2.09709 A25 2.09875 0.00007 0.00000 0.00380 0.00379 2.10254 A26 1.87094 0.00003 0.00000 0.00274 0.00279 1.87373 A27 1.92749 0.00005 0.00000 -0.00351 -0.00341 1.92408 A28 1.96184 -0.00012 0.00000 -0.00145 -0.00166 1.96018 A29 1.84841 -0.00002 0.00000 0.00093 0.00089 1.84930 A30 1.90932 0.00010 0.00000 0.00398 0.00415 1.91347 A31 1.94091 -0.00003 0.00000 -0.00223 -0.00231 1.93860 A32 1.96183 -0.00012 0.00000 0.00131 0.00112 1.96296 A33 1.87095 0.00003 0.00000 -0.00274 -0.00271 1.86825 A34 1.92748 0.00005 0.00000 0.00337 0.00346 1.93094 A35 1.90934 0.00010 0.00000 -0.00382 -0.00365 1.90569 A36 1.94090 -0.00003 0.00000 0.00233 0.00224 1.94315 A37 1.84841 -0.00002 0.00000 -0.00089 -0.00093 1.84748 D1 -2.98011 -0.00035 0.00000 -0.00835 -0.00811 -2.98821 D2 -0.07982 -0.00043 0.00000 -0.02513 -0.02499 -0.10481 D3 0.67260 0.00059 0.00000 0.02811 0.02821 0.70081 D4 -2.71030 0.00051 0.00000 0.01133 0.01133 -2.69897 D5 -1.17937 0.00041 0.00000 0.01948 0.01934 -1.16003 D6 0.82651 0.00043 0.00000 0.02029 0.02017 0.84668 D7 3.00523 0.00034 0.00000 0.01362 0.01336 3.01859 D8 1.46197 -0.00051 0.00000 -0.01688 -0.01693 1.44504 D9 -2.81534 -0.00049 0.00000 -0.01606 -0.01609 -2.83143 D10 -0.63662 -0.00058 0.00000 -0.02273 -0.02290 -0.65952 D11 0.07982 0.00043 0.00000 -0.02477 -0.02491 0.05491 D12 2.98011 0.00035 0.00000 -0.00777 -0.00801 2.97210 D13 2.71031 -0.00051 0.00000 0.00992 0.00992 2.72023 D14 -0.67258 -0.00059 0.00000 0.02692 0.02681 -0.64577 D15 -3.00528 -0.00034 0.00000 0.01301 0.01328 -2.99200 D16 1.17930 -0.00041 0.00000 0.01875 0.01889 1.19819 D17 -0.82658 -0.00043 0.00000 0.01960 0.01972 -0.80686 D18 0.63656 0.00058 0.00000 -0.02162 -0.02144 0.61512 D19 -1.46204 0.00051 0.00000 -0.01588 -0.01583 -1.47787 D20 2.81526 0.00049 0.00000 -0.01503 -0.01500 2.80026 D21 0.00002 0.00000 0.00000 -0.09178 -0.09173 -0.09172 D22 -2.58137 0.00086 0.00000 -0.03246 -0.03296 -2.61433 D23 2.58141 -0.00086 0.00000 -0.03406 -0.03354 2.54788 D24 0.00002 0.00000 0.00000 0.02525 0.02524 0.02526 D25 2.72564 -0.00068 0.00000 0.03517 0.03518 2.76083 D26 -0.43177 -0.00054 0.00000 0.03370 0.03372 -0.39805 D27 0.10322 0.00011 0.00000 -0.02100 -0.02107 0.08215 D28 -3.05419 0.00025 0.00000 -0.02247 -0.02253 -3.07672 D29 3.05416 -0.00025 0.00000 -0.02230 -0.02222 3.03195 D30 -0.10326 -0.00011 0.00000 -0.02134 -0.02125 -0.12451 D31 0.43175 0.00054 0.00000 0.03534 0.03529 0.46704 D32 -2.72568 0.00068 0.00000 0.03629 0.03626 -2.68942 D33 -0.17142 -0.00020 0.00000 0.00759 0.00756 -0.16386 D34 2.98427 -0.00032 0.00000 0.00884 0.00880 2.99307 D35 -2.98426 0.00032 0.00000 0.00898 0.00901 -2.97525 D36 0.17144 0.00020 0.00000 0.00819 0.00821 0.17965 D37 0.00000 0.00000 0.00000 -0.03156 -0.03155 -0.03155 D38 -2.90010 0.00008 0.00000 -0.01416 -0.01401 -2.91411 D39 2.90011 -0.00008 0.00000 -0.01397 -0.01411 2.88600 D40 0.00001 0.00000 0.00000 0.00343 0.00343 0.00344 D41 0.00004 0.00000 0.00000 0.01868 0.01868 0.01872 D42 2.07630 0.00003 0.00000 0.01353 0.01358 2.08988 D43 -2.17127 0.00005 0.00000 0.01148 0.01153 -2.15974 D44 -2.07621 -0.00003 0.00000 0.01351 0.01347 -2.06274 D45 0.00005 0.00000 0.00000 0.00836 0.00836 0.00842 D46 2.03567 0.00002 0.00000 0.00631 0.00632 2.04199 D47 2.17137 -0.00005 0.00000 0.01126 0.01121 2.18257 D48 -2.03556 -0.00002 0.00000 0.00611 0.00611 -2.02945 D49 0.00006 0.00000 0.00000 0.00406 0.00406 0.00412 Item Value Threshold Converged? Maximum Force 0.002467 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.115959 0.001800 NO RMS Displacement 0.032498 0.001200 NO Predicted change in Energy=-6.879416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012422 -0.017776 -0.008714 2 6 0 -0.011108 0.017773 2.705037 3 1 0 0.156767 0.026864 3.779855 4 1 0 0.152928 -0.026864 -1.086427 5 8 0 3.050788 0.997330 -0.856274 6 6 0 2.039983 -0.635606 2.070222 7 1 0 2.016444 -1.526317 2.681345 8 6 0 1.978531 -0.589003 0.661512 9 1 0 1.980995 -1.462115 0.017451 10 8 0 3.092863 1.319265 1.394212 11 6 0 2.807015 0.540812 2.524021 12 6 0 2.746529 0.611103 0.239357 13 8 0 3.157323 0.875369 3.624394 14 6 0 -0.112783 1.241004 2.024220 15 1 0 0.026364 2.177170 2.558412 16 6 0 -0.121308 1.227483 0.633867 17 1 0 0.013700 2.148326 0.073125 18 6 0 -0.720690 -1.211966 0.582021 19 1 0 -1.753898 -1.176587 0.214031 20 1 0 -0.296004 -2.145291 0.197641 21 6 0 -0.718990 -1.195504 2.139932 22 1 0 -1.755375 -1.160999 2.501674 23 1 0 -0.290399 -2.117011 2.547598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714086 0.000000 3 H 3.791581 1.087887 0.000000 4 H 1.086872 3.795274 4.866581 0.000000 5 O 3.313678 4.797675 5.550753 3.082132 0.000000 6 C 2.968955 2.244297 2.628348 3.727731 3.500370 7 H 3.678072 2.548675 2.660356 4.462865 4.466924 8 C 2.154318 2.915962 3.663629 2.589231 2.443330 9 H 2.441737 3.658096 4.438531 2.572999 2.820767 10 O 3.639367 3.612032 3.997781 4.075396 2.273786 11 C 3.812678 2.871961 2.977429 4.516832 3.419683 12 C 2.816446 3.746489 4.425305 2.981858 1.200897 13 O 4.887492 3.408760 3.122094 5.659704 4.483593 14 C 2.394373 1.403618 2.151522 3.369603 4.285418 15 H 3.377590 2.164693 2.476437 4.261296 4.711608 16 C 1.407644 2.401101 3.378765 2.146627 3.512219 17 H 2.167647 3.386271 4.273279 2.468886 3.378236 18 C 1.520695 2.554009 3.539883 2.225173 4.601492 19 H 2.124228 3.266332 4.220668 2.578573 5.381122 20 H 2.159637 3.323710 4.213729 2.517559 4.710395 21 C 2.557085 1.514094 2.224968 3.540530 5.291219 22 H 3.276296 2.115024 2.588639 4.219283 6.247672 23 H 3.321629 2.158725 2.512890 4.215612 5.696402 6 7 8 9 10 6 C 0.000000 7 H 1.080459 0.000000 8 C 1.410820 2.227043 0.000000 9 H 2.213700 2.664904 1.084964 0.000000 10 O 2.321005 3.303441 2.328105 3.296635 0.000000 11 C 1.475883 2.218733 2.330624 3.313144 1.401487 12 C 2.324985 3.326393 1.486032 2.221153 1.398260 13 O 2.438635 2.821177 3.508932 4.456189 2.274842 14 C 2.856253 3.552954 3.095075 3.964579 3.267904 15 H 3.493522 4.206108 3.880837 4.849893 3.390395 16 C 3.194588 4.042964 2.776635 3.468946 3.304155 17 H 3.980514 4.931206 3.420486 4.112011 3.451645 18 C 3.188769 3.463795 2.771316 2.771356 4.648652 19 H 4.258127 4.519450 3.804802 3.750946 5.577920 20 H 3.352990 3.449541 2.794766 2.384098 4.991928 21 C 2.816075 2.808054 3.135312 3.444695 4.627135 22 H 3.855766 3.793726 4.201836 4.496942 5.557300 23 H 2.802344 2.385023 3.322675 3.462624 4.958301 11 12 13 14 15 11 C 0.000000 12 C 2.286544 0.000000 13 O 1.202275 3.420096 0.000000 14 C 3.043894 3.429020 3.658939 0.000000 15 H 3.226588 3.902548 3.554421 1.086797 0.000000 16 C 3.552362 2.959738 4.451590 1.390445 2.151182 17 H 4.048901 3.139911 4.910630 2.155459 2.485486 18 C 4.391844 3.932252 5.352754 2.909734 3.993802 19 H 5.393278 4.842553 6.321486 3.437265 4.462414 20 H 4.717618 4.105661 5.726472 3.851877 4.935668 21 C 3.949054 4.345783 4.638744 2.513453 3.479311 22 H 4.869503 5.340932 5.435246 2.948845 3.784334 23 H 4.081489 4.689724 4.690481 3.403195 4.305861 16 17 18 19 20 16 C 0.000000 17 H 1.086559 0.000000 18 C 2.512540 3.477049 0.000000 19 H 2.936182 3.768196 1.097355 0.000000 20 H 3.405351 4.306572 1.095080 1.750460 0.000000 21 C 2.914844 3.998715 1.557998 2.186432 2.203067 22 H 3.444375 4.469799 2.181338 2.287697 2.899510 23 H 3.857019 4.940505 2.206297 2.910629 2.350133 21 22 23 21 C 0.000000 22 H 1.098245 0.000000 23 H 1.095015 1.749920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333432 1.332331 0.197929 2 6 0 -1.239152 -1.375705 0.352579 3 1 0 -1.038807 -2.444953 0.344248 4 1 0 -1.247033 2.410681 0.093114 5 8 0 1.831217 2.293203 -0.007468 6 6 0 0.406069 -0.734995 -1.032921 7 1 0 0.082212 -1.392529 -1.826746 8 6 0 0.312355 0.672690 -1.025731 9 1 0 -0.028616 1.269795 -1.864987 10 8 0 2.073467 0.064098 0.370039 11 6 0 1.566321 -1.110667 -0.201708 12 6 0 1.448847 1.172845 -0.209324 13 8 0 2.056163 -2.184614 0.026672 14 6 0 -0.913014 -0.633599 1.498466 15 1 0 -0.421475 -1.114836 2.339851 16 6 0 -0.978748 0.753658 1.431137 17 1 0 -0.538287 1.364723 2.214211 18 6 0 -2.428903 0.664878 -0.618748 19 1 0 -3.391060 1.013334 -0.222491 20 1 0 -2.389237 1.008047 -1.657912 21 6 0 -2.362072 -0.889653 -0.539208 22 1 0 -3.299756 -1.269878 -0.112218 23 1 0 -2.284342 -1.336568 -1.535843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2295960 0.8490788 0.6473295 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 814.2019875897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.683750355 A.U. after 12 cycles Convg = 0.9890D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005841864 -0.003371426 0.005117616 2 6 0.008312960 -0.001425076 -0.000015920 3 1 -0.001003866 0.000446433 -0.000264058 4 1 0.001119694 -0.000482647 -0.000458017 5 8 -0.000052781 0.000637891 -0.000660526 6 6 -0.012206342 0.005233925 -0.000798720 7 1 -0.000643940 -0.000993208 0.000435714 8 6 -0.002117679 -0.001029429 -0.006621063 9 1 0.000784230 0.000893591 0.000456519 10 8 0.000127615 0.000072447 -0.001063054 11 6 -0.000557400 0.001206379 0.000898927 12 6 0.000618012 -0.001163853 0.000931957 13 8 0.000085272 -0.000557114 -0.000606699 14 6 -0.001284937 0.001258818 0.001665710 15 1 0.000054921 -0.000196190 0.000291153 16 6 0.001101933 -0.000877397 0.001251318 17 1 -0.000132624 0.000189040 0.000260812 18 6 0.001180733 0.000382583 -0.000452460 19 1 -0.000098672 0.000140439 0.000181592 20 1 0.000062474 -0.000129352 -0.000070067 21 6 -0.001269564 -0.000214478 -0.000562755 22 1 0.000106225 -0.000167718 0.000140848 23 1 -0.000028129 0.000146343 -0.000058828 ------------------------------------------------------------------- Cartesian Forces: Max 0.012206342 RMS 0.002398607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005079760 RMS 0.001268708 Search for a saddle point. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02027 -0.00348 0.00606 0.01224 0.01237 Eigenvalues --- 0.01421 0.01500 0.01542 0.01576 0.01646 Eigenvalues --- 0.01902 0.02009 0.02094 0.02107 0.02155 Eigenvalues --- 0.02220 0.02241 0.02445 0.03066 0.03379 Eigenvalues --- 0.05000 0.05421 0.06507 0.09028 0.09280 Eigenvalues --- 0.09372 0.10645 0.11138 0.12036 0.13764 Eigenvalues --- 0.14228 0.15339 0.15614 0.15700 0.18895 Eigenvalues --- 0.19199 0.21485 0.24093 0.24997 0.25000 Eigenvalues --- 0.25103 0.25356 0.27590 0.30194 0.30912 Eigenvalues --- 0.31930 0.33531 0.33745 0.33886 0.33927 Eigenvalues --- 0.33931 0.34322 0.35131 0.35199 0.35202 Eigenvalues --- 0.38110 0.38766 0.40419 0.43840 0.44480 Eigenvalues --- 0.45352 1.04029 1.040481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00546 0.36353 0.16658 0.12244 -0.06385 R6 R7 R8 R9 R10 1 -0.01809 -0.00575 0.36085 0.16629 0.11525 R11 R12 R13 R14 R15 1 -0.06366 -0.01846 0.20824 0.21130 0.00362 R16 R17 R18 R19 R20 1 -0.00250 -0.08001 -0.01594 0.13525 0.14942 R21 R22 R23 R24 R25 1 0.03137 -0.00312 -0.00212 -0.01661 0.13891 R26 R27 R28 R29 R30 1 0.15080 0.03169 -0.00404 0.00812 0.00776 R31 R32 R33 R34 R35 1 0.00367 0.00130 0.05968 0.00129 0.00059 R36 R37 R38 R39 A1 1 0.00083 0.01169 0.00061 0.00074 0.02732 A2 A3 A4 A5 A6 1 0.02714 0.05269 0.02120 0.02218 0.04960 A7 A8 A9 A10 A11 1 0.03722 0.04218 0.01189 0.04362 0.01506 A12 A13 A14 A15 A16 1 0.05166 -0.01992 0.00346 0.00505 -0.00792 A17 A18 A19 A20 A21 1 0.00560 -0.00722 0.00213 -0.00120 0.02014 A22 A23 A24 A25 A26 1 -0.02154 0.01949 -0.00120 -0.02133 -0.00132 A27 A28 A29 A30 A31 1 0.01324 0.01791 -0.00342 -0.01829 -0.00947 A32 A33 A34 A35 A36 1 0.01782 -0.00165 0.01342 -0.01863 -0.00919 A37 D1 D2 D3 D4 1 -0.00345 0.07070 0.05459 -0.14208 -0.15819 D5 D6 D7 D8 D9 1 -0.08717 -0.08511 -0.07448 0.12120 0.12326 D10 D11 D12 D13 D14 1 0.13389 -0.05712 -0.07289 0.16033 0.14456 D15 D16 D17 D18 D19 1 0.07519 0.08871 0.08684 -0.13686 -0.12334 D20 D21 D22 D23 D24 1 -0.12521 -0.00782 -0.19558 0.19061 0.00286 D25 D26 D27 D28 D29 1 0.14231 0.18286 -0.03975 0.00079 -0.00522 D30 D31 D32 D33 D34 1 0.03522 -0.17774 -0.13730 0.06636 0.03023 D35 D36 D37 D38 D39 1 -0.02897 -0.06529 -0.00043 0.01260 -0.01350 D40 D41 D42 D43 D44 1 -0.00047 0.00044 -0.00285 -0.02380 0.00292 D45 D46 D47 D48 D49 1 -0.00037 -0.02132 0.02392 0.02062 -0.00033 RFO step: Lambda0=1.528305995D-03 Lambda=-3.84250627D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.119 Iteration 1 RMS(Cart)= 0.02134522 RMS(Int)= 0.00028783 Iteration 2 RMS(Cart)= 0.00023863 RMS(Int)= 0.00013043 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05389 0.00353 0.00000 0.00130 0.00140 2.05529 R2 4.07107 -0.00386 0.00000 -0.09569 -0.09582 3.97525 R3 4.61421 0.00126 0.00000 -0.05923 -0.05898 4.55524 R4 5.32231 -0.00055 0.00000 -0.05263 -0.05252 5.26979 R5 2.66006 0.00171 0.00000 0.00450 0.00449 2.66455 R6 2.87370 -0.00160 0.00000 0.00128 0.00127 2.87496 R7 2.05581 -0.00165 0.00000 -0.00075 -0.00065 2.05515 R8 4.24111 -0.00125 0.00000 0.11594 0.11577 4.35688 R9 4.81630 -0.00363 0.00000 0.06640 0.06664 4.88293 R10 5.42722 -0.00111 0.00000 0.06158 0.06169 5.48891 R11 2.65245 -0.00014 0.00000 -0.00748 -0.00748 2.64497 R12 2.86122 0.00246 0.00000 -0.00254 -0.00252 2.85870 R13 4.96686 0.00232 0.00000 0.10704 0.10686 5.07372 R14 4.89294 -0.00508 0.00000 -0.09901 -0.09920 4.79374 R15 2.26937 0.00079 0.00000 -0.00093 -0.00093 2.26844 R16 2.04177 0.00328 0.00000 0.00193 0.00184 2.04361 R17 2.66606 0.00097 0.00000 -0.00134 -0.00138 2.66468 R18 2.78901 0.00121 0.00000 -0.00908 -0.00912 2.77990 R19 5.39754 -0.00342 0.00000 0.04414 0.04425 5.44178 R20 5.32161 -0.00167 0.00000 0.03909 0.03889 5.36050 R21 5.29566 0.00098 0.00000 0.02941 0.02963 5.32530 R22 5.30645 -0.00252 0.00000 -0.00410 -0.00417 5.30228 R23 2.05029 -0.00204 0.00000 -0.00145 -0.00156 2.04872 R24 2.80819 0.00012 0.00000 0.00878 0.00870 2.81689 R25 5.24708 0.00098 0.00000 -0.03699 -0.03695 5.21013 R26 5.23703 -0.00017 0.00000 -0.02975 -0.02997 5.20706 R27 5.28134 -0.00108 0.00000 -0.02678 -0.02656 5.25479 R28 5.23710 0.00233 0.00000 0.00551 0.00544 5.24254 R29 2.64843 0.00051 0.00000 0.00531 0.00527 2.65370 R30 2.64233 -0.00052 0.00000 -0.00498 -0.00504 2.63728 R31 2.27197 -0.00069 0.00000 0.00122 0.00122 2.27319 R32 2.05375 -0.00002 0.00000 0.00030 0.00030 2.05405 R33 2.62756 -0.00010 0.00000 0.00195 0.00204 2.62960 R34 2.05330 0.00001 0.00000 -0.00022 -0.00022 2.05308 R35 2.07370 0.00004 0.00000 -0.00097 -0.00097 2.07273 R36 2.06940 0.00039 0.00000 0.00064 0.00059 2.06999 R37 2.94419 -0.00039 0.00000 -0.00013 -0.00011 2.94408 R38 2.07538 -0.00006 0.00000 0.00097 0.00097 2.07635 R39 2.06928 -0.00034 0.00000 -0.00052 -0.00056 2.06872 A1 2.06272 -0.00002 0.00000 -0.00766 -0.00787 2.05485 A2 2.02745 -0.00051 0.00000 -0.00588 -0.00613 2.02131 A3 2.06187 -0.00016 0.00000 -0.00570 -0.00602 2.05584 A4 2.07500 -0.00031 0.00000 0.00862 0.00814 2.08314 A5 2.03486 0.00007 0.00000 0.00620 0.00566 2.04053 A6 2.07538 0.00003 0.00000 0.00846 0.00802 2.08339 A7 2.20316 -0.00015 0.00000 0.00990 0.00963 2.21279 A8 2.08808 -0.00029 0.00000 0.00455 0.00415 2.09223 A9 1.87898 -0.00082 0.00000 0.00434 0.00424 1.88322 A10 2.17251 0.00029 0.00000 -0.00686 -0.00697 2.16554 A11 1.86275 0.00034 0.00000 -0.00423 -0.00420 1.85855 A12 2.07155 -0.00004 0.00000 -0.00450 -0.00469 2.06686 A13 1.91133 0.00005 0.00000 -0.00063 -0.00066 1.91066 A14 1.87640 0.00017 0.00000 0.00087 0.00088 1.87729 A15 2.28452 -0.00030 0.00000 0.00284 0.00276 2.28728 A16 2.12214 0.00014 0.00000 -0.00343 -0.00351 2.11862 A17 2.27819 0.00011 0.00000 -0.00284 -0.00284 2.27535 A18 2.12691 -0.00036 0.00000 0.00250 0.00250 2.12941 A19 1.87800 0.00025 0.00000 0.00024 0.00022 1.87822 A20 2.09787 0.00079 0.00000 0.00201 0.00196 2.09983 A21 2.06801 -0.00240 0.00000 -0.00014 -0.00005 2.06797 A22 2.09515 0.00142 0.00000 -0.00054 -0.00059 2.09456 A23 2.05385 0.00196 0.00000 0.00063 0.00068 2.05452 A24 2.09709 -0.00058 0.00000 -0.00204 -0.00208 2.09501 A25 2.10254 -0.00120 0.00000 -0.00065 -0.00069 2.10185 A26 1.87373 0.00048 0.00000 -0.00076 -0.00076 1.87297 A27 1.92408 0.00031 0.00000 0.00125 0.00111 1.92520 A28 1.96018 -0.00066 0.00000 -0.00138 -0.00130 1.95888 A29 1.84930 -0.00028 0.00000 0.00086 0.00093 1.85023 A30 1.91347 -0.00066 0.00000 0.00006 0.00000 1.91348 A31 1.93860 0.00081 0.00000 0.00006 0.00010 1.93870 A32 1.96296 0.00055 0.00000 0.00240 0.00252 1.96547 A33 1.86825 -0.00041 0.00000 0.00119 0.00122 1.86946 A34 1.93094 -0.00026 0.00000 -0.00043 -0.00059 1.93035 A35 1.90569 0.00081 0.00000 -0.00093 -0.00101 1.90467 A36 1.94315 -0.00091 0.00000 -0.00110 -0.00107 1.94207 A37 1.84748 0.00025 0.00000 -0.00128 -0.00121 1.84627 D1 -2.98821 -0.00135 0.00000 -0.02251 -0.02251 -3.01072 D2 -0.10481 -0.00074 0.00000 -0.03135 -0.03134 -0.13614 D3 0.70081 0.00012 0.00000 0.01602 0.01599 0.71679 D4 -2.69897 0.00073 0.00000 0.00717 0.00716 -2.69181 D5 -1.16003 0.00084 0.00000 0.02602 0.02607 -1.13396 D6 0.84668 0.00093 0.00000 0.02727 0.02733 0.87401 D7 3.01859 0.00174 0.00000 0.02728 0.02735 3.04594 D8 1.44504 -0.00045 0.00000 -0.01229 -0.01224 1.43280 D9 -2.83143 -0.00036 0.00000 -0.01104 -0.01098 -2.84241 D10 -0.65952 0.00045 0.00000 -0.01103 -0.01096 -0.67048 D11 0.05491 0.00010 0.00000 -0.03641 -0.03646 0.01845 D12 2.97210 -0.00065 0.00000 -0.02981 -0.02985 2.94225 D13 2.72023 -0.00034 0.00000 0.01821 0.01826 2.73848 D14 -0.64577 -0.00110 0.00000 0.02480 0.02486 -0.62091 D15 -2.99200 0.00109 0.00000 0.03490 0.03483 -2.95717 D16 1.19819 0.00004 0.00000 0.03385 0.03379 1.23198 D17 -0.80686 0.00011 0.00000 0.03493 0.03486 -0.77201 D18 0.61512 0.00163 0.00000 -0.01911 -0.01922 0.59590 D19 -1.47787 0.00058 0.00000 -0.02017 -0.02026 -1.49813 D20 2.80026 0.00065 0.00000 -0.01909 -0.01920 2.78106 D21 -0.09172 0.00311 0.00000 -0.05221 -0.05225 -0.14396 D22 -2.61433 0.00221 0.00000 -0.02665 -0.02687 -2.64120 D23 2.54788 0.00041 0.00000 -0.01264 -0.01245 2.53543 D24 0.02526 -0.00048 0.00000 0.01292 0.01293 0.03820 D25 2.76083 -0.00197 0.00000 0.02437 0.02444 2.78526 D26 -0.39805 -0.00125 0.00000 0.04329 0.04337 -0.35468 D27 0.08215 0.00045 0.00000 -0.01393 -0.01397 0.06818 D28 -3.07672 0.00117 0.00000 0.00498 0.00496 -3.07176 D29 3.03195 0.00068 0.00000 -0.00043 -0.00038 3.03156 D30 -0.12451 0.00029 0.00000 -0.00796 -0.00794 -0.13245 D31 0.46704 -0.00029 0.00000 0.02436 0.02426 0.49129 D32 -2.68942 -0.00067 0.00000 0.01683 0.01670 -2.67272 D33 -0.16386 -0.00029 0.00000 0.00880 0.00881 -0.15505 D34 2.99307 -0.00092 0.00000 -0.00806 -0.00799 2.98508 D35 -2.97525 -0.00035 0.00000 -0.00779 -0.00784 -2.98309 D36 0.17965 -0.00001 0.00000 -0.00099 -0.00100 0.17865 D37 -0.03155 0.00092 0.00000 -0.02346 -0.02345 -0.05500 D38 -2.91411 0.00021 0.00000 -0.01437 -0.01438 -2.92849 D39 2.88600 0.00008 0.00000 -0.01654 -0.01653 2.86947 D40 0.00344 -0.00063 0.00000 -0.00745 -0.00746 -0.00401 D41 0.01872 -0.00023 0.00000 0.01504 0.01502 0.03374 D42 2.08988 0.00013 0.00000 0.01741 0.01744 2.10731 D43 -2.15974 0.00039 0.00000 0.01463 0.01472 -2.14502 D44 -2.06274 0.00003 0.00000 0.01684 0.01679 -2.04595 D45 0.00842 0.00039 0.00000 0.01921 0.01921 0.02763 D46 2.04199 0.00066 0.00000 0.01643 0.01649 2.05848 D47 2.18257 0.00030 0.00000 0.01571 0.01559 2.19816 D48 -2.02945 0.00066 0.00000 0.01807 0.01801 -2.01145 D49 0.00412 0.00092 0.00000 0.01530 0.01529 0.01941 Item Value Threshold Converged? Maximum Force 0.005080 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.071410 0.001800 NO RMS Displacement 0.021376 0.001200 NO Predicted change in Energy=-4.281865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044008 -0.029632 0.010325 2 6 0 -0.048897 0.031774 2.723808 3 1 0 0.130840 0.038248 3.796374 4 1 0 0.178529 -0.038523 -1.068901 5 8 0 3.042904 1.022562 -0.865806 6 6 0 2.048250 -0.644421 2.045327 7 1 0 2.004796 -1.534962 2.657327 8 6 0 1.974072 -0.582226 0.638566 9 1 0 1.990711 -1.451107 -0.009603 10 8 0 3.093539 1.319288 1.386715 11 6 0 2.805021 0.528156 2.510486 12 6 0 2.746116 0.624712 0.227174 13 8 0 3.164908 0.849896 3.612296 14 6 0 -0.123191 1.246922 2.033197 15 1 0 0.014646 2.187139 2.560891 16 6 0 -0.111206 1.221411 0.641958 17 1 0 0.031663 2.137759 0.076053 18 6 0 -0.706901 -1.217016 0.594111 19 1 0 -1.732474 -1.176863 0.207272 20 1 0 -0.280804 -2.155676 0.223647 21 6 0 -0.733438 -1.189871 2.151590 22 1 0 -1.777341 -1.165454 2.493558 23 1 0 -0.303653 -2.104655 2.572146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715767 0.000000 3 H 3.787652 1.087541 0.000000 4 H 1.087615 3.800172 4.866115 0.000000 5 O 3.296679 4.840065 5.584346 3.061339 0.000000 6 C 2.921675 2.305559 2.684896 3.682579 3.498981 7 H 3.621785 2.583938 2.698912 4.411277 4.475608 8 C 2.103614 2.969450 3.708671 2.536737 2.445585 9 H 2.410528 3.718935 4.490296 2.530121 2.821211 10 O 3.607446 3.649714 4.028039 4.046108 2.272546 11 C 3.766314 2.904608 3.007450 4.475668 3.420582 12 C 2.788651 3.794319 4.463496 2.951643 1.200405 13 O 4.846419 3.433260 3.146144 5.623287 4.483090 14 C 2.397823 1.399660 2.152723 3.371412 4.298688 15 H 3.379397 2.162447 2.481462 4.260965 4.718988 16 C 1.410021 2.398586 3.377691 2.144393 3.501615 17 H 2.168422 3.384120 4.273004 2.463472 3.346392 18 C 1.521365 2.555006 3.540055 2.222261 4.605226 19 H 2.123868 3.260090 4.222569 2.564443 5.365930 20 H 2.161267 3.330094 4.212735 2.522698 4.726007 21 C 2.556480 1.512761 2.227233 3.539612 5.316042 22 H 3.282354 2.115157 2.605261 4.217407 6.269570 23 H 3.315044 2.156903 2.505903 4.214099 5.726993 6 7 8 9 10 6 C 0.000000 7 H 1.081432 0.000000 8 C 1.410087 2.232497 0.000000 9 H 2.208345 2.668286 1.084138 0.000000 10 O 2.320033 3.308558 2.329955 3.292571 0.000000 11 C 1.471059 2.217741 2.329702 3.306272 1.404277 12 C 2.324521 3.334576 1.490636 2.221650 1.395591 13 O 2.436248 2.818753 3.508865 4.448765 2.275661 14 C 2.879667 3.557632 3.112762 3.990110 3.281848 15 H 3.524073 4.221852 3.899239 4.873306 3.407556 16 C 3.180255 4.017059 2.757082 3.461928 3.291600 17 H 3.960453 4.903581 3.389350 4.089642 3.429696 18 C 3.166189 3.422171 2.755458 2.774235 4.637284 19 H 4.237430 4.483101 3.778636 3.739566 5.559879 20 H 3.320678 3.395888 2.780713 2.389687 4.981395 21 C 2.836653 2.805848 3.160551 3.487118 4.639684 22 H 3.886841 3.803672 4.225429 4.532729 5.578935 23 H 2.818026 2.379231 3.353289 3.515204 4.966844 11 12 13 14 15 11 C 0.000000 12 C 2.286112 0.000000 13 O 1.202921 3.418355 0.000000 14 C 3.052680 3.446997 3.669166 0.000000 15 H 3.246685 3.917697 3.580199 1.086954 0.000000 16 C 3.532192 2.948285 4.437775 1.391524 2.151923 17 H 4.026015 3.111334 4.897022 2.155918 2.485387 18 C 4.364827 3.930640 5.326582 2.912504 3.997140 19 H 5.366633 4.827405 6.299706 3.434898 4.461890 20 H 4.685606 4.110087 5.691163 3.857070 4.940652 21 C 3.949825 4.370742 4.635883 2.514831 3.483009 22 H 4.885350 5.366829 5.453351 2.961030 3.802056 23 H 4.074230 4.716930 4.673563 3.399426 4.303596 16 17 18 19 20 16 C 0.000000 17 H 1.086441 0.000000 18 C 2.510592 3.473957 0.000000 19 H 2.927316 3.757142 1.096840 0.000000 20 H 3.407120 4.307320 1.095392 1.750911 0.000000 21 C 2.912120 3.995792 1.557942 2.186004 2.203321 22 H 3.449862 4.475270 2.180918 2.286755 2.893555 23 H 3.850374 4.933659 2.205252 2.914612 2.349165 21 22 23 21 C 0.000000 22 H 1.098759 0.000000 23 H 1.094721 1.749295 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272530 1.345366 0.175151 2 6 0 -1.304844 -1.362574 0.378637 3 1 0 -1.122653 -2.434637 0.363371 4 1 0 -1.163190 2.422636 0.072983 5 8 0 1.892994 2.252934 0.020640 6 6 0 0.391977 -0.722651 -1.045055 7 1 0 0.033197 -1.372044 -1.831859 8 6 0 0.329227 0.685786 -1.018382 9 1 0 0.019566 1.296066 -1.859229 10 8 0 2.074900 0.014994 0.371350 11 6 0 1.530343 -1.140389 -0.212209 12 6 0 1.484123 1.145195 -0.195486 13 8 0 1.995776 -2.228935 0.001005 14 6 0 -0.937932 -0.620236 1.507069 15 1 0 -0.459829 -1.107758 2.352769 16 6 0 -0.952361 0.768569 1.421327 17 1 0 -0.491079 1.372589 2.197686 18 6 0 -2.398593 0.714471 -0.630149 19 1 0 -3.342979 1.107056 -0.233831 20 1 0 -2.349414 1.042564 -1.674094 21 6 0 -2.395167 -0.840288 -0.530680 22 1 0 -3.353848 -1.176430 -0.112097 23 1 0 -2.324584 -1.301476 -1.521001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287433 0.8487687 0.6473898 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 814.1505647394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.683827668 A.U. after 12 cycles Convg = 0.5751D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004859248 -0.002425472 0.002958817 2 6 0.009468338 -0.002494055 -0.001407029 3 1 -0.001248961 0.000591867 -0.000147560 4 1 0.000905940 -0.000429414 -0.000191485 5 8 0.000122346 0.000405244 -0.001198748 6 6 -0.010712565 0.003851316 0.001505656 7 1 -0.000217257 -0.000285322 -0.000389651 8 6 -0.003611620 0.000527732 -0.004868764 9 1 0.000552196 0.000144326 -0.000199162 10 8 -0.000389415 0.000067188 -0.001655618 11 6 0.001416368 0.000217201 0.002017238 12 6 0.000113517 -0.000736642 0.002044329 13 8 -0.000565932 -0.000109682 -0.000831212 14 6 -0.001459594 0.001410737 0.000567960 15 1 0.000013317 -0.000287804 0.000320682 16 6 0.001095022 -0.000711405 0.001046111 17 1 -0.000105587 0.000258066 0.000301117 18 6 0.001324251 0.000490048 -0.000128060 19 1 -0.000183322 0.000144697 0.000157966 20 1 0.000075047 -0.000041824 0.000053262 21 6 -0.001612776 -0.000585673 -0.000357230 22 1 0.000178055 -0.000141215 0.000216895 23 1 -0.000016617 0.000140085 0.000184485 ------------------------------------------------------------------- Cartesian Forces: Max 0.010712565 RMS 0.002213005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003244772 RMS 0.000852709 Search for a saddle point. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02010 -0.00012 0.00607 0.01230 0.01253 Eigenvalues --- 0.01418 0.01501 0.01548 0.01596 0.01652 Eigenvalues --- 0.01893 0.02011 0.02073 0.02102 0.02160 Eigenvalues --- 0.02231 0.02265 0.02457 0.03062 0.03384 Eigenvalues --- 0.05001 0.05421 0.06574 0.09005 0.09270 Eigenvalues --- 0.09400 0.10629 0.11067 0.12225 0.13572 Eigenvalues --- 0.14497 0.15349 0.15627 0.15715 0.18863 Eigenvalues --- 0.19228 0.21509 0.24097 0.24996 0.25000 Eigenvalues --- 0.25057 0.25399 0.27636 0.30185 0.30951 Eigenvalues --- 0.31952 0.33545 0.33736 0.33911 0.33927 Eigenvalues --- 0.33932 0.34353 0.35194 0.35199 0.35221 Eigenvalues --- 0.38095 0.38807 0.40434 0.43848 0.44487 Eigenvalues --- 0.45354 1.04029 1.040521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00583 0.39473 0.18685 0.13941 -0.06548 R6 R7 R8 R9 R10 1 -0.01889 -0.00549 0.32722 0.14436 0.09624 R11 R12 R13 R14 R15 1 -0.06168 -0.01739 0.17696 0.24219 0.00393 R16 R17 R18 R19 R20 1 -0.00306 -0.07990 -0.01294 0.12050 0.13830 R21 R22 R23 R24 R25 1 0.02396 -0.00534 -0.00159 -0.01953 0.15244 R26 R27 R28 R29 R30 1 0.16112 0.03879 -0.00275 0.00672 0.00906 R31 R32 R33 R34 R35 1 0.00331 0.00122 0.05940 0.00137 0.00089 R36 R37 R38 R39 A1 1 0.00068 0.01173 0.00032 0.00086 0.03333 A2 A3 A4 A5 A6 1 0.03216 0.05573 0.01443 0.01664 0.04568 A7 A8 A9 A10 A11 1 0.03125 0.03815 0.00928 0.04810 0.01756 A12 A13 A14 A15 A16 1 0.05528 -0.01994 0.00373 0.00374 -0.00752 A17 A18 A19 A20 A21 1 0.00687 -0.00760 0.00154 -0.00183 0.02034 A22 A23 A24 A25 A26 1 -0.02148 0.01928 -0.00054 -0.02122 -0.00114 A27 A28 A29 A30 A31 1 0.01357 0.01790 -0.00367 -0.01849 -0.00953 A32 A33 A34 A35 A36 1 0.01761 -0.00197 0.01316 -0.01846 -0.00889 A37 D1 D2 D3 D4 1 -0.00317 0.07526 0.06184 -0.14702 -0.16045 D5 D6 D7 D8 D9 1 -0.09379 -0.09176 -0.08095 0.12446 0.12649 D10 D11 D12 D13 D14 1 0.13730 -0.04851 -0.06649 0.15729 0.13931 D15 D16 D17 D18 D19 1 0.06689 0.08052 0.07862 -0.13323 -0.11960 D20 D21 D22 D23 D24 1 -0.12149 0.00739 -0.18822 0.19584 0.00023 D25 D26 D27 D28 D29 1 0.13475 0.17189 -0.03688 0.00026 -0.00527 D30 D31 D32 D33 D34 1 0.03703 -0.18568 -0.14338 0.06448 0.03168 D35 D36 D37 D38 D39 1 -0.02706 -0.06528 0.00618 0.01632 -0.00924 D40 D41 D42 D43 D44 1 0.00090 -0.00450 -0.00826 -0.02849 -0.00213 D45 D46 D47 D48 D49 1 -0.00589 -0.02611 0.01936 0.01561 -0.00462 RFO step: Lambda0=1.527275636D-03 Lambda=-1.74965030D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02456763 RMS(Int)= 0.00037009 Iteration 2 RMS(Cart)= 0.00039017 RMS(Int)= 0.00015447 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05529 0.00218 0.00000 0.00012 -0.00002 2.05528 R2 3.97525 -0.00293 0.00000 0.11560 0.11539 4.09064 R3 4.55524 0.00026 0.00000 0.09252 0.09252 4.64776 R4 5.26979 -0.00073 0.00000 0.06168 0.06180 5.33159 R5 2.66455 0.00140 0.00000 -0.00865 -0.00862 2.65593 R6 2.87496 -0.00067 0.00000 -0.00514 -0.00504 2.86992 R7 2.05515 -0.00069 0.00000 0.00033 0.00026 2.05541 R8 4.35688 -0.00198 0.00000 -0.07498 -0.07506 4.28181 R9 4.88293 -0.00249 0.00000 -0.07948 -0.07956 4.80338 R10 5.48891 -0.00088 0.00000 -0.05749 -0.05730 5.43161 R11 2.64497 0.00035 0.00000 0.00119 0.00115 2.64613 R12 2.85870 0.00172 0.00000 0.00334 0.00343 2.86214 R13 5.07372 0.00065 0.00000 -0.06778 -0.06764 5.00608 R14 4.79374 -0.00324 0.00000 0.08430 0.08453 4.87827 R15 2.26844 0.00126 0.00000 0.00094 0.00094 2.26938 R16 2.04361 0.00141 0.00000 0.00263 0.00264 2.04625 R17 2.66468 0.00128 0.00000 -0.00577 -0.00566 2.65902 R18 2.77990 0.00137 0.00000 0.00789 0.00777 2.78767 R19 5.44178 -0.00219 0.00000 -0.06191 -0.06188 5.37990 R20 5.36050 -0.00123 0.00000 -0.03132 -0.03160 5.32890 R21 5.32530 0.00061 0.00000 -0.01595 -0.01593 5.30936 R22 5.30228 -0.00159 0.00000 -0.02057 -0.02041 5.28187 R23 2.04872 -0.00040 0.00000 -0.00206 -0.00211 2.04661 R24 2.81689 -0.00011 0.00000 -0.00920 -0.00923 2.80766 R25 5.21013 -0.00001 0.00000 0.06472 0.06460 5.27473 R26 5.20706 -0.00054 0.00000 0.04928 0.04892 5.25598 R27 5.25479 -0.00062 0.00000 0.02144 0.02146 5.27624 R28 5.24254 0.00134 0.00000 0.01276 0.01304 5.25558 R29 2.65370 0.00093 0.00000 -0.00421 -0.00429 2.64941 R30 2.63728 -0.00077 0.00000 0.00539 0.00535 2.64264 R31 2.27319 -0.00096 0.00000 -0.00069 -0.00069 2.27250 R32 2.05405 -0.00009 0.00000 -0.00004 -0.00004 2.05400 R33 2.62960 -0.00039 0.00000 0.00354 0.00348 2.63308 R34 2.05308 0.00005 0.00000 0.00025 0.00025 2.05332 R35 2.07273 0.00012 0.00000 0.00078 0.00078 2.07351 R36 2.06999 0.00018 0.00000 -0.00016 -0.00016 2.06983 R37 2.94408 -0.00023 0.00000 0.00038 0.00040 2.94448 R38 2.07635 -0.00010 0.00000 -0.00075 -0.00075 2.07561 R39 2.06872 -0.00016 0.00000 0.00031 0.00030 2.06903 A1 2.05485 0.00010 0.00000 0.00846 0.00797 2.06283 A2 2.02131 -0.00031 0.00000 0.00715 0.00664 2.02796 A3 2.05584 -0.00025 0.00000 0.01140 0.01113 2.06697 A4 2.08314 -0.00049 0.00000 -0.00262 -0.00265 2.08049 A5 2.04053 -0.00002 0.00000 -0.00133 -0.00136 2.03917 A6 2.08339 0.00009 0.00000 -0.00212 -0.00218 2.08121 A7 2.21279 -0.00037 0.00000 -0.00652 -0.00686 2.20592 A8 2.09223 -0.00007 0.00000 -0.00192 -0.00214 2.09008 A9 1.88322 -0.00045 0.00000 -0.00531 -0.00518 1.87804 A10 2.16554 0.00025 0.00000 0.01575 0.01498 2.18053 A11 1.85855 0.00006 0.00000 0.00772 0.00748 1.86603 A12 2.06686 -0.00011 0.00000 0.01234 0.01170 2.07856 A13 1.91066 0.00028 0.00000 -0.00086 -0.00090 1.90977 A14 1.87729 -0.00037 0.00000 0.00163 0.00156 1.87884 A15 2.28728 0.00017 0.00000 -0.00355 -0.00362 2.28366 A16 2.11862 0.00021 0.00000 0.00189 0.00182 2.12045 A17 2.27535 -0.00037 0.00000 0.00419 0.00412 2.27946 A18 2.12941 -0.00008 0.00000 -0.00349 -0.00356 2.12585 A19 1.87822 0.00044 0.00000 -0.00043 -0.00037 1.87785 A20 2.09983 0.00021 0.00000 -0.00048 -0.00049 2.09934 A21 2.06797 -0.00134 0.00000 -0.00157 -0.00162 2.06634 A22 2.09456 0.00102 0.00000 -0.00048 -0.00050 2.09406 A23 2.05452 0.00105 0.00000 0.00503 0.00495 2.05947 A24 2.09501 -0.00007 0.00000 -0.00018 -0.00016 2.09485 A25 2.10185 -0.00086 0.00000 -0.00287 -0.00287 2.09899 A26 1.87297 0.00015 0.00000 -0.00054 -0.00051 1.87246 A27 1.92520 0.00016 0.00000 0.00225 0.00225 1.92744 A28 1.95888 -0.00006 0.00000 0.00178 0.00173 1.96061 A29 1.85023 -0.00005 0.00000 -0.00187 -0.00187 1.84835 A30 1.91348 -0.00049 0.00000 -0.00269 -0.00265 1.91083 A31 1.93870 0.00027 0.00000 0.00075 0.00073 1.93943 A32 1.96547 -0.00010 0.00000 0.00116 0.00109 1.96656 A33 1.86946 -0.00011 0.00000 0.00018 0.00019 1.86965 A34 1.93035 -0.00021 0.00000 0.00057 0.00060 1.93095 A35 1.90467 0.00061 0.00000 -0.00003 0.00004 1.90472 A36 1.94207 -0.00019 0.00000 -0.00259 -0.00261 1.93946 A37 1.84627 0.00002 0.00000 0.00078 0.00078 1.84705 D1 -3.01072 -0.00083 0.00000 0.01912 0.01930 -2.99142 D2 -0.13614 -0.00046 0.00000 0.02681 0.02692 -0.10922 D3 0.71679 0.00007 0.00000 -0.03041 -0.03040 0.68639 D4 -2.69181 0.00044 0.00000 -0.02271 -0.02278 -2.71460 D5 -1.13396 0.00042 0.00000 -0.02576 -0.02585 -1.15981 D6 0.87401 0.00053 0.00000 -0.02711 -0.02719 0.84682 D7 3.04594 0.00096 0.00000 -0.02315 -0.02328 3.02266 D8 1.43280 -0.00033 0.00000 0.02322 0.02328 1.45608 D9 -2.84241 -0.00022 0.00000 0.02187 0.02194 -2.82047 D10 -0.67048 0.00021 0.00000 0.02584 0.02585 -0.64463 D11 0.01845 0.00047 0.00000 0.02117 0.02114 0.03959 D12 2.94225 0.00002 0.00000 0.00806 0.00801 2.95026 D13 2.73848 -0.00064 0.00000 0.00489 0.00487 2.74335 D14 -0.62091 -0.00109 0.00000 -0.00822 -0.00826 -0.62917 D15 -2.95717 0.00009 0.00000 -0.01146 -0.01138 -2.96855 D16 1.23198 -0.00053 0.00000 -0.01224 -0.01220 1.21978 D17 -0.77201 -0.00039 0.00000 -0.01356 -0.01354 -0.78555 D18 0.59590 0.00129 0.00000 0.00473 0.00481 0.60071 D19 -1.49813 0.00066 0.00000 0.00395 0.00399 -1.49414 D20 2.78106 0.00081 0.00000 0.00263 0.00265 2.78372 D21 -0.14396 0.00179 0.00000 0.07443 0.07458 -0.06938 D22 -2.64120 0.00157 0.00000 0.01800 0.01768 -2.62352 D23 2.53543 -0.00027 0.00000 0.04270 0.04311 2.57854 D24 0.03820 -0.00049 0.00000 -0.01373 -0.01379 0.02441 D25 2.78526 -0.00141 0.00000 -0.02534 -0.02527 2.75999 D26 -0.35468 -0.00145 0.00000 -0.00342 -0.00339 -0.35806 D27 0.06818 0.00056 0.00000 0.00515 0.00512 0.07330 D28 -3.07176 0.00052 0.00000 0.02707 0.02701 -3.04475 D29 3.03156 0.00034 0.00000 0.00413 0.00422 3.03579 D30 -0.13245 0.00015 0.00000 0.01820 0.01829 -0.11416 D31 0.49129 -0.00001 0.00000 -0.05012 -0.05028 0.44101 D32 -2.67272 -0.00020 0.00000 -0.03606 -0.03621 -2.70893 D33 -0.15505 -0.00047 0.00000 0.00704 0.00706 -0.14799 D34 2.98508 -0.00044 0.00000 -0.01233 -0.01236 2.97271 D35 -2.98309 0.00007 0.00000 -0.00296 -0.00304 -2.98613 D36 0.17865 0.00025 0.00000 -0.01571 -0.01572 0.16293 D37 -0.05500 0.00063 0.00000 0.02295 0.02288 -0.03212 D38 -2.92849 0.00014 0.00000 0.01478 0.01481 -2.91368 D39 2.86947 0.00008 0.00000 0.00987 0.00980 2.87927 D40 -0.00401 -0.00041 0.00000 0.00171 0.00173 -0.00229 D41 0.03374 -0.00025 0.00000 -0.01434 -0.01432 0.01942 D42 2.10731 -0.00004 0.00000 -0.01341 -0.01338 2.09394 D43 -2.14502 0.00025 0.00000 -0.01397 -0.01391 -2.15894 D44 -2.04595 -0.00007 0.00000 -0.01300 -0.01301 -2.05896 D45 0.02763 0.00014 0.00000 -0.01207 -0.01207 0.01556 D46 2.05848 0.00042 0.00000 -0.01263 -0.01261 2.04587 D47 2.19816 0.00013 0.00000 -0.00951 -0.00953 2.18863 D48 -2.01145 0.00034 0.00000 -0.00857 -0.00859 -2.02004 D49 0.01941 0.00062 0.00000 -0.00913 -0.00913 0.01028 Item Value Threshold Converged? Maximum Force 0.003245 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.092336 0.001800 NO RMS Displacement 0.024545 0.001200 NO Predicted change in Energy=-1.297374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015359 -0.012543 0.004578 2 6 0 -0.033857 0.016625 2.723296 3 1 0 0.144394 0.014759 3.796266 4 1 0 0.162438 -0.016029 -1.073032 5 8 0 3.078187 0.975971 -0.877409 6 6 0 2.032251 -0.627695 2.052424 7 1 0 1.997656 -1.510430 2.678602 8 6 0 1.997606 -0.599953 0.646032 9 1 0 1.992543 -1.475353 0.008392 10 8 0 3.091751 1.323321 1.369127 11 6 0 2.779816 0.561218 2.503816 12 6 0 2.760914 0.600857 0.218398 13 8 0 3.131069 0.898758 3.603282 14 6 0 -0.116620 1.239733 2.046603 15 1 0 0.032716 2.173674 2.582210 16 6 0 -0.112070 1.227716 0.653296 17 1 0 0.038227 2.149634 0.098213 18 6 0 -0.715187 -1.210658 0.585321 19 1 0 -1.745955 -1.176978 0.210694 20 1 0 -0.286664 -2.142725 0.201499 21 6 0 -0.727851 -1.198286 2.143374 22 1 0 -1.768232 -1.174862 2.494742 23 1 0 -0.296394 -2.119292 2.548784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719320 0.000000 3 H 3.793981 1.087678 0.000000 4 H 1.087607 3.801540 4.869429 0.000000 5 O 3.337061 4.854919 5.601278 3.086086 0.000000 6 C 2.939377 2.265837 2.649101 3.693076 3.499950 7 H 3.650146 2.541838 2.647632 4.435766 4.471572 8 C 2.164675 2.970191 3.706244 2.581471 2.443781 9 H 2.459488 3.701756 4.470356 2.578447 2.823518 10 O 3.620872 3.648377 4.036119 4.042138 2.273271 11 C 3.770626 2.874285 2.985716 4.469645 3.419609 12 C 2.821356 3.798235 4.471111 2.966550 1.200902 13 O 4.846523 3.401366 3.120725 5.614046 4.481667 14 C 2.399058 1.400270 2.151746 3.374454 4.338918 15 H 3.379946 2.162683 2.479378 4.262913 4.762179 16 C 1.405460 2.399533 3.378654 2.145336 3.547417 17 H 2.164325 3.383191 4.271365 2.465226 3.401570 18 C 1.518697 2.557610 3.542696 2.224297 4.616342 19 H 2.121466 3.266364 4.224924 2.576377 5.393654 20 H 2.160479 3.329588 4.214605 2.519713 4.713017 21 C 2.555933 1.514577 2.228080 3.540566 5.323386 22 H 3.276141 2.116585 2.601404 4.218933 6.283730 23 H 3.317916 2.159055 2.510912 4.213288 5.719025 6 7 8 9 10 6 C 0.000000 7 H 1.082829 0.000000 8 C 1.407092 2.227175 0.000000 9 H 2.213180 2.670445 1.083021 0.000000 10 O 2.322908 3.307857 2.327876 3.300369 0.000000 11 C 1.475169 2.221273 2.326270 3.315805 1.402007 12 C 2.324638 3.330571 1.485751 2.223767 1.398423 13 O 2.437749 2.818483 3.503740 4.455993 2.274477 14 C 2.846922 3.526043 3.133049 3.996819 3.280184 15 H 3.482309 4.176470 3.911852 4.876562 3.398877 16 C 3.161996 4.006277 2.791265 3.485954 3.284208 17 H 3.938099 4.888133 3.420454 4.119217 3.409110 18 C 3.168698 3.439651 2.781347 2.781135 4.639847 19 H 4.238929 4.496263 3.812706 3.755838 5.567483 20 H 3.331457 3.428404 2.792068 2.382742 4.979008 21 C 2.819930 2.795047 3.166725 3.469216 4.641909 22 H 3.865062 3.785276 4.234358 4.518369 5.579190 23 H 2.809595 2.377021 3.345339 3.479581 4.972193 11 12 13 14 15 11 C 0.000000 12 C 2.285840 0.000000 13 O 1.202554 3.418069 0.000000 14 C 3.009779 3.468530 3.617595 0.000000 15 H 3.186333 3.937566 3.502540 1.086932 0.000000 16 C 3.497377 2.972562 4.396427 1.393366 2.153255 17 H 3.978229 3.134674 4.838995 2.155950 2.484120 18 C 4.362937 3.936940 5.324604 2.915141 4.000079 19 H 5.363053 4.844855 6.293146 3.444675 4.473771 20 H 4.692043 4.100641 5.701196 3.856727 4.939746 21 C 3.940749 4.371947 4.628194 2.515334 3.484415 22 H 4.868141 5.371041 5.434327 2.959548 3.803125 23 H 4.080469 4.709251 4.687013 3.401110 4.305692 16 17 18 19 20 16 C 0.000000 17 H 1.086572 0.000000 18 C 2.512776 3.477998 0.000000 19 H 2.940753 3.776546 1.097252 0.000000 20 H 3.405066 4.305875 1.095308 1.749938 0.000000 21 C 2.912903 3.997264 1.558153 2.184546 2.203971 22 H 3.450533 4.478718 2.180842 2.284157 2.896682 23 H 3.850885 4.933659 2.203676 2.907894 2.347422 21 22 23 21 C 0.000000 22 H 1.098363 0.000000 23 H 1.094881 1.749621 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279904 -1.355539 0.235418 2 6 0 1.307828 1.362091 0.327120 3 1 0 1.139910 2.435617 0.278258 4 1 0 1.147218 -2.432364 0.159717 5 8 0 -1.929584 -2.242303 0.014481 6 6 0 -0.375362 0.710128 -1.042491 7 1 0 -0.020555 1.350973 -1.839954 8 6 0 -0.349639 -0.696654 -1.028021 9 1 0 -0.021678 -1.319449 -1.851126 10 8 0 -2.075696 -0.001912 0.370932 11 6 0 -1.508590 1.144266 -0.203777 12 6 0 -1.499572 -1.141551 -0.199060 13 8 0 -1.962164 2.239222 -0.000113 14 6 0 0.937270 0.664546 1.483353 15 1 0 0.453886 1.184889 2.306155 16 6 0 0.941109 -0.728333 1.446676 17 1 0 0.464111 -1.298310 2.239291 18 6 0 2.397974 -0.757476 -0.600453 19 1 0 3.345280 -1.136575 -0.196897 20 1 0 2.342817 -1.123868 -1.631187 21 6 0 2.401118 0.800086 -0.557647 22 1 0 3.359227 1.147010 -0.147682 23 1 0 2.337098 1.222633 -1.565675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286092 0.8484890 0.6469461 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 813.9610698637 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.683785239 A.U. after 16 cycles Convg = 0.9813D-08 -V/T = 2.0093 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004199919 -0.001216221 0.001914491 2 6 0.007729895 -0.001639243 -0.002079390 3 1 -0.001144254 0.000472340 -0.000180271 4 1 0.000442144 -0.000273846 -0.000067750 5 8 -0.000338294 0.000238374 -0.000766651 6 6 -0.007954134 0.002463543 0.001059373 7 1 -0.000069236 0.000525715 -0.000553448 8 6 -0.004096290 0.001287108 -0.001990903 9 1 0.000162267 0.000152859 -0.000329569 10 8 -0.001874584 0.000104282 -0.001003494 11 6 0.004442597 -0.001447819 0.001249048 12 6 0.000993222 -0.000710645 0.001341608 13 8 -0.001640393 0.000515594 -0.000386319 14 6 -0.001333418 0.000327222 0.000666457 15 1 -0.000025975 -0.000284681 0.000253176 16 6 0.000616634 -0.001040110 0.000083045 17 1 -0.000033745 0.000150634 0.000226924 18 6 0.001037044 0.000397037 0.000045038 19 1 -0.000109317 0.000193640 0.000019606 20 1 0.000072642 0.000052872 0.000025529 21 6 -0.001247985 -0.000381532 -0.000121492 22 1 0.000129720 -0.000110353 0.000257744 23 1 0.000041542 0.000223231 0.000337250 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954134 RMS 0.001815250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001826685 RMS 0.000553102 Search for a saddle point. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02309 0.00121 0.00607 0.01216 0.01392 Eigenvalues --- 0.01405 0.01502 0.01557 0.01642 0.01872 Eigenvalues --- 0.01961 0.02017 0.02083 0.02146 0.02201 Eigenvalues --- 0.02223 0.02341 0.02712 0.03074 0.03410 Eigenvalues --- 0.05003 0.05425 0.07402 0.09096 0.09334 Eigenvalues --- 0.09433 0.10702 0.11327 0.12086 0.13874 Eigenvalues --- 0.14451 0.15390 0.15675 0.15727 0.18973 Eigenvalues --- 0.19217 0.21600 0.24154 0.24998 0.25031 Eigenvalues --- 0.25198 0.25382 0.27647 0.30237 0.30987 Eigenvalues --- 0.32036 0.33607 0.33807 0.33903 0.33927 Eigenvalues --- 0.33939 0.34372 0.35199 0.35200 0.35554 Eigenvalues --- 0.38240 0.38859 0.40484 0.43866 0.44495 Eigenvalues --- 0.45366 1.04031 1.040581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00854 0.38232 0.15758 0.11652 -0.07224 R6 R7 R8 R9 R10 1 -0.01744 -0.00571 0.34012 0.13545 0.11429 R11 R12 R13 R14 R15 1 -0.07078 -0.02129 0.18657 0.23304 0.00280 R16 R17 R18 R19 R20 1 -0.00983 -0.08667 -0.01786 0.13126 0.14027 R21 R22 R23 R24 R25 1 0.02191 -0.02975 0.00064 -0.01920 0.14453 R26 R27 R28 R29 R30 1 0.15854 0.03945 -0.00954 0.00399 0.00776 R31 R32 R33 R34 R35 1 0.00347 0.00070 0.06012 0.00099 0.00090 R36 R37 R38 R39 A1 1 -0.00010 0.01265 0.00092 0.00076 0.02805 A2 A3 A4 A5 A6 1 0.02762 0.05042 0.01660 0.01763 0.04590 A7 A8 A9 A10 A11 1 0.04149 0.03377 0.01264 0.05062 0.01569 A12 A13 A14 A15 A16 1 0.05255 -0.02127 -0.00294 0.00573 -0.00095 A17 A18 A19 A20 A21 1 0.00639 -0.00250 -0.00410 -0.00552 0.02376 A22 A23 A24 A25 A26 1 -0.02218 0.01579 0.00046 -0.02076 -0.00778 A27 A28 A29 A30 A31 1 0.01266 0.01986 -0.00241 -0.01516 -0.00891 A32 A33 A34 A35 A36 1 0.01303 0.00007 0.01004 -0.01564 -0.00210 A37 D1 D2 D3 D4 1 -0.00717 0.07331 0.05100 -0.14311 -0.16542 D5 D6 D7 D8 D9 1 -0.08837 -0.08901 -0.07643 0.12374 0.12310 D10 D11 D12 D13 D14 1 0.13568 -0.04661 -0.06860 0.15925 0.13725 D15 D16 D17 D18 D19 1 0.07053 0.08205 0.08535 -0.13007 -0.11854 D20 D21 D22 D23 D24 1 -0.11524 -0.00234 -0.21578 0.19001 -0.02343 D25 D26 D27 D28 D29 1 0.20306 0.11069 0.02271 -0.06966 0.04515 D30 D31 D32 D33 D34 1 0.01665 -0.15371 -0.18221 -0.00942 0.07264 D35 D36 D37 D38 D39 1 -0.03107 -0.00567 0.00163 0.02070 -0.01805 D40 D41 D42 D43 D44 1 0.00101 -0.00553 -0.00774 -0.02711 0.00175 D45 D46 D47 D48 D49 1 -0.00046 -0.01983 0.01919 0.01698 -0.00239 RFO step: Lambda0=7.058897064D-04 Lambda=-7.61113378D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.02165571 RMS(Int)= 0.00049210 Iteration 2 RMS(Cart)= 0.00043334 RMS(Int)= 0.00024847 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05528 0.00104 0.00000 -0.00011 -0.00021 2.05507 R2 4.09064 -0.00183 0.00000 0.11905 0.11884 4.20949 R3 4.64776 -0.00055 0.00000 0.07378 0.07384 4.72160 R4 5.33159 -0.00074 0.00000 0.04882 0.04881 5.38040 R5 2.65593 0.00021 0.00000 -0.01203 -0.01199 2.64395 R6 2.86992 -0.00018 0.00000 -0.00474 -0.00473 2.86519 R7 2.05541 -0.00032 0.00000 0.00004 0.00004 2.05545 R8 4.28181 -0.00161 0.00000 -0.05300 -0.05301 4.22880 R9 4.80338 -0.00143 0.00000 -0.07492 -0.07496 4.72841 R10 5.43161 -0.00049 0.00000 -0.04024 -0.04009 5.39152 R11 2.64613 -0.00038 0.00000 -0.00371 -0.00376 2.64236 R12 2.86214 0.00081 0.00000 0.00175 0.00178 2.86392 R13 5.00608 -0.00009 0.00000 -0.04683 -0.04684 4.95924 R14 4.87827 -0.00162 0.00000 0.08293 0.08312 4.96139 R15 2.26938 0.00069 0.00000 0.00107 0.00107 2.27045 R16 2.04625 0.00006 0.00000 0.00011 0.00014 2.04639 R17 2.65902 0.00032 0.00000 -0.00978 -0.00966 2.64936 R18 2.78767 0.00077 0.00000 0.00643 0.00632 2.79399 R19 5.37990 -0.00115 0.00000 -0.04797 -0.04782 5.33208 R20 5.32890 -0.00078 0.00000 -0.02383 -0.02387 5.30502 R21 5.30936 0.00015 0.00000 -0.01390 -0.01388 5.29548 R22 5.28187 -0.00087 0.00000 -0.03600 -0.03607 5.24581 R23 2.04661 0.00025 0.00000 -0.00045 -0.00052 2.04610 R24 2.80766 -0.00021 0.00000 -0.00943 -0.00936 2.79831 R25 5.27473 -0.00059 0.00000 0.05620 0.05606 5.33078 R26 5.25598 -0.00061 0.00000 0.05053 0.05027 5.30626 R27 5.27624 -0.00035 0.00000 0.02296 0.02302 5.29926 R28 5.25558 0.00046 0.00000 0.00655 0.00677 5.26236 R29 2.64941 0.00040 0.00000 -0.00375 -0.00384 2.64557 R30 2.64264 -0.00066 0.00000 0.00442 0.00436 2.64699 R31 2.27250 -0.00069 0.00000 -0.00071 -0.00071 2.27178 R32 2.05400 -0.00012 0.00000 -0.00023 -0.00023 2.05378 R33 2.63308 -0.00027 0.00000 0.00575 0.00573 2.63881 R34 2.05332 0.00001 0.00000 0.00023 0.00023 2.05356 R35 2.07351 0.00011 0.00000 0.00089 0.00089 2.07440 R36 2.06983 0.00004 0.00000 -0.00033 -0.00035 2.06949 R37 2.94448 -0.00014 0.00000 0.00101 0.00100 2.94549 R38 2.07561 -0.00004 0.00000 -0.00060 -0.00060 2.07501 R39 2.06903 -0.00008 0.00000 0.00031 0.00030 2.06933 A1 2.06283 0.00013 0.00000 0.00937 0.00875 2.07158 A2 2.02796 -0.00014 0.00000 0.00741 0.00673 2.03469 A3 2.06697 -0.00030 0.00000 0.01216 0.01171 2.07868 A4 2.08049 -0.00040 0.00000 -0.00296 -0.00294 2.07755 A5 2.03917 -0.00013 0.00000 -0.00116 -0.00113 2.03804 A6 2.08121 0.00003 0.00000 -0.00003 -0.00015 2.08106 A7 2.20592 -0.00014 0.00000 -0.00219 -0.00243 2.20349 A8 2.09008 -0.00038 0.00000 -0.00104 -0.00119 2.08889 A9 1.87804 -0.00007 0.00000 -0.00467 -0.00440 1.87364 A10 2.18053 0.00021 0.00000 0.02001 0.01892 2.19945 A11 1.86603 0.00003 0.00000 0.00720 0.00656 1.87260 A12 2.07856 -0.00024 0.00000 0.01501 0.01385 2.09240 A13 1.90977 0.00038 0.00000 -0.00365 -0.00367 1.90610 A14 1.87884 -0.00059 0.00000 -0.00166 -0.00253 1.87632 A15 2.28366 0.00017 0.00000 -0.00115 -0.00206 2.28160 A16 2.12045 0.00045 0.00000 0.00440 0.00347 2.12392 A17 2.27946 -0.00036 0.00000 0.00391 0.00370 2.28317 A18 2.12585 0.00027 0.00000 -0.00133 -0.00153 2.12432 A19 1.87785 0.00008 0.00000 -0.00280 -0.00280 1.87505 A20 2.09934 -0.00013 0.00000 -0.00259 -0.00263 2.09671 A21 2.06634 -0.00050 0.00000 0.00018 0.00014 2.06648 A22 2.09406 0.00056 0.00000 -0.00131 -0.00136 2.09270 A23 2.05947 0.00036 0.00000 0.00506 0.00497 2.06444 A24 2.09485 0.00012 0.00000 0.00035 0.00039 2.09524 A25 2.09899 -0.00045 0.00000 -0.00467 -0.00464 2.09434 A26 1.87246 -0.00010 0.00000 -0.00328 -0.00323 1.86923 A27 1.92744 0.00006 0.00000 0.00321 0.00317 1.93061 A28 1.96061 0.00012 0.00000 0.00415 0.00411 1.96472 A29 1.84835 0.00001 0.00000 -0.00162 -0.00161 1.84674 A30 1.91083 -0.00014 0.00000 -0.00320 -0.00319 1.90764 A31 1.93943 0.00003 0.00000 0.00017 0.00017 1.93960 A32 1.96656 -0.00042 0.00000 -0.00024 -0.00031 1.96625 A33 1.86965 0.00002 0.00000 0.00099 0.00101 1.87066 A34 1.93095 -0.00015 0.00000 -0.00042 -0.00040 1.93055 A35 1.90472 0.00049 0.00000 0.00100 0.00104 1.90575 A36 1.93946 0.00022 0.00000 -0.00021 -0.00022 1.93925 A37 1.84705 -0.00015 0.00000 -0.00109 -0.00109 1.84596 D1 -2.99142 -0.00039 0.00000 0.02121 0.02142 -2.97000 D2 -0.10922 -0.00032 0.00000 0.02366 0.02379 -0.08543 D3 0.68639 0.00025 0.00000 -0.03778 -0.03780 0.64859 D4 -2.71460 0.00033 0.00000 -0.03533 -0.03543 -2.75003 D5 -1.15981 0.00025 0.00000 -0.02819 -0.02827 -1.18808 D6 0.84682 0.00025 0.00000 -0.03028 -0.03035 0.81648 D7 3.02266 0.00042 0.00000 -0.02457 -0.02465 2.99801 D8 1.45608 -0.00030 0.00000 0.03020 0.03030 1.48638 D9 -2.82047 -0.00030 0.00000 0.02811 0.02822 -2.79225 D10 -0.64463 -0.00013 0.00000 0.03382 0.03391 -0.61072 D11 0.03959 0.00053 0.00000 0.02437 0.02437 0.06396 D12 2.95026 0.00026 0.00000 0.00621 0.00624 2.95650 D13 2.74335 -0.00075 0.00000 0.01365 0.01362 2.75697 D14 -0.62917 -0.00101 0.00000 -0.00452 -0.00451 -0.63368 D15 -2.96855 -0.00031 0.00000 -0.00880 -0.00878 -2.97733 D16 1.21978 -0.00068 0.00000 -0.01055 -0.01054 1.20924 D17 -0.78555 -0.00044 0.00000 -0.00959 -0.00960 -0.79515 D18 0.60071 0.00101 0.00000 0.00213 0.00219 0.60290 D19 -1.49414 0.00063 0.00000 0.00038 0.00042 -1.49372 D20 2.78372 0.00087 0.00000 0.00134 0.00136 2.78508 D21 -0.06938 0.00069 0.00000 0.06172 0.06209 -0.00729 D22 -2.62352 0.00079 0.00000 -0.01278 -0.01292 -2.63644 D23 2.57854 -0.00064 0.00000 0.04474 0.04520 2.62374 D24 0.02441 -0.00053 0.00000 -0.02976 -0.02982 -0.00541 D25 2.75999 -0.00018 0.00000 0.03071 0.03074 2.79073 D26 -0.35806 -0.00180 0.00000 -0.04932 -0.04919 -0.40725 D27 0.07330 0.00097 0.00000 0.04665 0.04665 0.11995 D28 -3.04475 -0.00065 0.00000 -0.03338 -0.03328 -3.07803 D29 3.03579 0.00053 0.00000 0.03396 0.03412 3.06991 D30 -0.11416 -0.00014 0.00000 0.00322 0.00333 -0.11083 D31 0.44101 0.00046 0.00000 -0.03758 -0.03763 0.40338 D32 -2.70893 -0.00021 0.00000 -0.06832 -0.06842 -2.77736 D33 -0.14799 -0.00110 0.00000 -0.04470 -0.04467 -0.19266 D34 2.97271 0.00034 0.00000 0.02622 0.02643 2.99915 D35 -2.98613 0.00022 0.00000 -0.00124 -0.00111 -2.98724 D36 0.16293 0.00082 0.00000 0.02619 0.02625 0.18918 D37 -0.03212 0.00032 0.00000 0.02314 0.02305 -0.00906 D38 -2.91368 0.00016 0.00000 0.01990 0.01991 -2.89377 D39 2.87927 -0.00004 0.00000 0.00485 0.00479 2.88407 D40 -0.00229 -0.00020 0.00000 0.00162 0.00165 -0.00064 D41 0.01942 -0.00020 0.00000 -0.01717 -0.01714 0.00228 D42 2.09394 -0.00010 0.00000 -0.01541 -0.01538 2.07856 D43 -2.15894 0.00015 0.00000 -0.01625 -0.01621 -2.17515 D44 -2.05896 -0.00005 0.00000 -0.01356 -0.01355 -2.07251 D45 0.01556 0.00004 0.00000 -0.01180 -0.01179 0.00377 D46 2.04587 0.00029 0.00000 -0.01265 -0.01262 2.03325 D47 2.18863 0.00000 0.00000 -0.00972 -0.00974 2.17889 D48 -2.02004 0.00009 0.00000 -0.00796 -0.00798 -2.02802 D49 0.01028 0.00034 0.00000 -0.00880 -0.00881 0.00147 Item Value Threshold Converged? Maximum Force 0.001827 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.112444 0.001800 NO RMS Displacement 0.021659 0.001200 NO Predicted change in Energy=-5.114931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010255 0.000620 -0.003416 2 6 0 -0.016745 0.006534 2.721013 3 1 0 0.161096 0.000364 3.794057 4 1 0 0.151371 -0.003176 -1.078827 5 8 0 3.076442 0.960699 -0.882356 6 6 0 2.024344 -0.624044 2.054672 7 1 0 1.982541 -1.497769 2.693058 8 6 0 2.025717 -0.620973 0.652694 9 1 0 1.991429 -1.494630 0.014032 10 8 0 3.058348 1.335849 1.361279 11 6 0 2.770823 0.572356 2.498968 12 6 0 2.767957 0.583629 0.215907 13 8 0 3.071566 0.944449 3.601840 14 6 0 -0.100345 1.232624 2.054008 15 1 0 0.070570 2.160210 2.593946 16 6 0 -0.102797 1.230254 0.657613 17 1 0 0.065440 2.155133 0.112449 18 6 0 -0.719754 -1.205538 0.580231 19 1 0 -1.755016 -1.178422 0.216233 20 1 0 -0.289705 -2.133101 0.187823 21 6 0 -0.721455 -1.202326 2.138910 22 1 0 -1.758591 -1.177595 2.498688 23 1 0 -0.290883 -2.127686 2.535690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724444 0.000000 3 H 3.801337 1.087698 0.000000 4 H 1.087495 3.803570 4.872895 0.000000 5 O 3.349924 4.843811 5.593775 3.086049 0.000000 6 C 2.960663 2.237785 2.624317 3.703015 3.499207 7 H 3.672517 2.502169 2.602741 4.451304 4.474849 8 C 2.227564 2.973779 3.705540 2.625455 2.441739 9 H 2.498563 3.689715 4.457994 2.608561 2.830089 10 O 3.614078 3.615543 4.011982 4.024627 2.274854 11 C 3.784602 2.853068 2.969025 4.471396 3.417245 12 C 2.847186 3.789876 4.465319 2.977785 1.201469 13 O 4.835940 3.345625 3.065792 5.597694 4.484228 14 C 2.399781 1.398278 2.148158 3.377161 4.334530 15 H 3.378854 2.159187 2.472528 4.263335 4.749607 16 C 1.399116 2.400525 3.379282 2.145035 3.542842 17 H 2.158954 3.380509 4.266897 2.466742 3.388575 18 C 1.516196 2.558572 3.543836 2.226434 4.608997 19 H 2.117209 3.271029 4.226327 2.587025 5.396826 20 H 2.160423 3.327100 4.214239 2.517048 4.695511 21 C 2.557820 1.515520 2.228199 3.543108 5.313261 22 H 3.271910 2.117928 2.598224 4.222064 6.275453 23 H 3.324980 2.159720 2.513239 4.215906 5.706140 6 7 8 9 10 6 C 0.000000 7 H 1.082904 0.000000 8 C 1.401982 2.221198 0.000000 9 H 2.218831 2.679042 1.082747 0.000000 10 O 2.321882 3.310647 2.323267 3.311344 0.000000 11 C 1.478514 2.223618 2.321194 3.324874 1.399974 12 C 2.322173 3.329470 1.480800 2.227759 1.400728 13 O 2.439380 2.824232 3.498829 4.470813 2.274529 14 C 2.821616 3.493113 3.149546 3.996865 3.235409 15 H 3.443852 4.128712 3.914848 4.868624 3.335544 16 C 3.148797 3.991714 2.820929 3.496423 3.240237 17 H 3.915783 4.866057 3.441121 4.127939 3.344892 18 C 3.168941 3.442650 2.807949 2.784720 4.619820 19 H 4.239193 4.495106 3.846452 3.765199 5.549880 20 H 3.334246 3.441359 2.804249 2.375167 4.961861 21 C 2.807297 2.775961 3.177068 3.458364 4.618869 22 H 3.848918 3.759835 4.247177 4.509620 5.551036 23 H 2.802248 2.364322 3.344023 3.459547 4.959099 11 12 13 14 15 11 C 0.000000 12 C 2.283090 0.000000 13 O 1.202176 3.418613 0.000000 14 C 2.979521 3.467991 3.541164 0.000000 15 H 3.133954 3.926394 3.391150 1.086812 0.000000 16 C 3.475790 2.975645 4.338979 1.396399 2.155054 17 H 3.939512 3.127927 4.762184 2.155959 2.481508 18 C 4.361948 3.936747 5.303459 2.915531 4.000990 19 H 5.362772 4.854082 6.266164 3.453766 4.486953 20 H 4.693370 4.090319 5.694292 3.853129 4.934748 21 C 3.933846 4.366185 4.597370 2.514352 3.484395 22 H 4.855711 5.366809 5.389845 2.959168 3.807341 23 H 4.082355 4.699907 4.677686 3.400001 4.303497 16 17 18 19 20 16 C 0.000000 17 H 1.086696 0.000000 18 C 2.513903 3.482737 0.000000 19 H 2.954042 3.799660 1.097724 0.000000 20 H 3.401146 4.303575 1.095124 1.749102 0.000000 21 C 2.914519 3.999784 1.558684 2.183004 2.204425 22 H 3.453831 4.486457 2.181844 2.282457 2.900123 23 H 3.852053 4.933720 2.204111 2.902527 2.347873 21 22 23 21 C 0.000000 22 H 1.098046 0.000000 23 H 1.095042 1.748773 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286853 -1.364298 0.282378 2 6 0 1.295655 1.360093 0.296828 3 1 0 1.134987 2.433603 0.227188 4 1 0 1.136397 -2.439278 0.215847 5 8 0 -1.936545 -2.236695 0.016630 6 6 0 -0.362846 0.700028 -1.052754 7 1 0 0.003776 1.339649 -1.845947 8 6 0 -0.367838 -0.701944 -1.053784 9 1 0 -0.010552 -1.339347 -1.852788 10 8 0 -2.055916 0.006305 0.376720 11 6 0 -1.501695 1.144418 -0.221164 12 6 0 -1.507437 -1.138657 -0.215116 13 8 0 -1.917726 2.247493 0.014144 14 6 0 0.913541 0.690985 1.463646 15 1 0 0.409193 1.229936 2.261347 16 6 0 0.914141 -0.705407 1.459014 17 1 0 0.411301 -1.251556 2.252601 18 6 0 2.396936 -0.780639 -0.569623 19 1 0 3.346304 -1.147366 -0.158273 20 1 0 2.344169 -1.170499 -1.591642 21 6 0 2.400170 0.778024 -0.562267 22 1 0 3.353495 1.135068 -0.150692 23 1 0 2.347541 1.177346 -1.580545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265742 0.8552292 0.6508706 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 814.8951969638 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.683474776 A.U. after 13 cycles Convg = 0.5887D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003219425 -0.000515860 0.001226312 2 6 0.004849700 -0.000974064 -0.001960730 3 1 -0.000829165 0.000309934 -0.000158335 4 1 -0.000100511 -0.000076088 -0.000012779 5 8 0.000963844 -0.000578276 -0.000274584 6 6 -0.001656140 -0.000574353 0.001398750 7 1 0.000240901 0.000264298 -0.000629185 8 6 -0.002978308 0.000381075 -0.001119512 9 1 0.000117310 0.000420734 0.000100716 10 8 0.002210572 -0.001967599 -0.000523167 11 6 -0.004223459 0.003276382 0.001682362 12 6 -0.002277954 0.001447751 -0.000118011 13 8 0.001742390 -0.001053008 -0.000340494 14 6 -0.000853866 -0.000028917 0.000929163 15 1 -0.000130411 -0.000172569 0.000067728 16 6 0.000002579 -0.000694371 -0.000645703 17 1 -0.000141896 -0.000016651 0.000090247 18 6 0.000182934 0.000290979 0.000221757 19 1 -0.000047967 -0.000004542 -0.000076038 20 1 0.000152412 0.000127582 -0.000136170 21 6 -0.000693843 -0.000049100 -0.000119611 22 1 0.000093095 0.000038507 0.000197719 23 1 0.000158355 0.000148159 0.000199565 ------------------------------------------------------------------- Cartesian Forces: Max 0.004849700 RMS 0.001285751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001654516 RMS 0.000473283 Search for a saddle point. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.02253 0.00066 0.00608 0.01239 0.01364 Eigenvalues --- 0.01415 0.01504 0.01567 0.01628 0.01883 Eigenvalues --- 0.01986 0.02057 0.02103 0.02155 0.02188 Eigenvalues --- 0.02230 0.02419 0.03048 0.03353 0.04182 Eigenvalues --- 0.05006 0.05425 0.07487 0.09172 0.09354 Eigenvalues --- 0.09450 0.10753 0.11638 0.12104 0.14179 Eigenvalues --- 0.14434 0.15400 0.15651 0.15776 0.19112 Eigenvalues --- 0.19172 0.21651 0.24136 0.24975 0.25012 Eigenvalues --- 0.25280 0.25375 0.27706 0.30251 0.31066 Eigenvalues --- 0.32108 0.33669 0.33875 0.33898 0.33927 Eigenvalues --- 0.33949 0.34418 0.35199 0.35201 0.35669 Eigenvalues --- 0.38310 0.38930 0.40558 0.43859 0.44459 Eigenvalues --- 0.45385 1.04031 1.040661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00785 0.39630 0.14503 0.15650 -0.08003 R6 R7 R8 R9 R10 1 -0.01669 -0.00795 0.30472 0.09968 0.10822 R11 R12 R13 R14 R15 1 -0.07905 -0.02257 0.15714 0.26736 0.00220 R16 R17 R18 R19 R20 1 -0.01288 -0.08668 -0.01479 0.13966 0.12823 R21 R22 R23 R24 R25 1 0.00406 -0.05108 -0.00456 -0.02268 0.15892 R26 R27 R28 R29 R30 1 0.15495 0.03871 -0.04761 0.00108 0.01019 R31 R32 R33 R34 R35 1 0.00352 -0.00042 0.06155 -0.00013 0.00136 R36 R37 R38 R39 A1 1 0.00023 0.01126 0.00104 0.00075 0.02430 A2 A3 A4 A5 A6 1 0.02133 0.04440 0.01273 0.01430 0.04079 A7 A8 A9 A10 A11 1 0.03654 0.03682 0.01865 0.04539 0.01771 A12 A13 A14 A15 A16 1 0.03547 -0.00648 -0.00605 0.00663 0.00404 A17 A18 A19 A20 A21 1 0.00784 -0.00033 -0.00427 -0.00625 0.02048 A22 A23 A24 A25 A26 1 -0.02085 0.01548 0.00008 -0.02090 -0.00785 A27 A28 A29 A30 A31 1 0.00908 0.01629 -0.00608 -0.00923 -0.00413 A32 A33 A34 A35 A36 1 0.01147 -0.00459 0.00763 -0.01095 0.00283 A37 D1 D2 D3 D4 1 -0.00835 0.07182 0.04569 -0.13834 -0.16446 D5 D6 D7 D8 D9 1 -0.08540 -0.09232 -0.07855 0.12103 0.11411 D10 D11 D12 D13 D14 1 0.12788 -0.01945 -0.05202 0.14990 0.11733 D15 D16 D17 D18 D19 1 0.04967 0.05940 0.06793 -0.11532 -0.10559 D20 D21 D22 D23 D24 1 -0.09706 0.00509 -0.19969 0.19973 -0.00504 D25 D26 D27 D28 D29 1 0.13132 0.22769 -0.04852 0.04786 -0.04015 D30 D31 D32 D33 D34 1 0.05712 -0.23387 -0.13660 0.08879 0.00282 D35 D36 D37 D38 D39 1 -0.00457 -0.09133 0.01093 0.03386 -0.01944 D40 D41 D42 D43 D44 1 0.00349 -0.00567 -0.01155 -0.02668 0.00007 D45 D46 D47 D48 D49 1 -0.00581 -0.02094 0.01548 0.00961 -0.00552 RFO step: Lambda0=1.902929379D-04 Lambda=-8.22417679D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.02153458 RMS(Int)= 0.00033323 Iteration 2 RMS(Cart)= 0.00033197 RMS(Int)= 0.00013957 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 0.00025 0.00000 -0.00040 -0.00037 2.05470 R2 4.20949 -0.00100 0.00000 0.09631 0.09615 4.30564 R3 4.72160 -0.00063 0.00000 0.05734 0.05746 4.77906 R4 5.38040 -0.00010 0.00000 0.06038 0.06052 5.44092 R5 2.64395 -0.00035 0.00000 -0.00677 -0.00679 2.63716 R6 2.86519 0.00023 0.00000 -0.00242 -0.00239 2.86280 R7 2.05545 0.00004 0.00000 0.00011 0.00014 2.05560 R8 4.22880 -0.00115 0.00000 -0.10009 -0.10024 4.12856 R9 4.72841 -0.00036 0.00000 -0.08235 -0.08220 4.64621 R10 5.39152 -0.00009 0.00000 -0.05494 -0.05483 5.33669 R11 2.64236 -0.00053 0.00000 0.00333 0.00335 2.64571 R12 2.86392 0.00017 0.00000 0.00256 0.00260 2.86652 R13 4.95924 -0.00062 0.00000 -0.08595 -0.08601 4.87323 R14 4.96139 -0.00046 0.00000 0.09086 0.09080 5.05219 R15 2.27045 0.00032 0.00000 0.00081 0.00081 2.27126 R16 2.04639 -0.00041 0.00000 -0.00065 -0.00072 2.04567 R17 2.64936 0.00058 0.00000 -0.00121 -0.00124 2.64812 R18 2.79399 0.00060 0.00000 0.00871 0.00867 2.80265 R19 5.33208 -0.00025 0.00000 -0.04618 -0.04617 5.28591 R20 5.30502 -0.00035 0.00000 -0.03827 -0.03844 5.26658 R21 5.29548 -0.00017 0.00000 -0.02670 -0.02658 5.26890 R22 5.24581 -0.00011 0.00000 -0.01951 -0.01948 5.22633 R23 2.04610 -0.00007 0.00000 -0.00074 -0.00080 2.04530 R24 2.79831 -0.00017 0.00000 -0.00897 -0.00906 2.78924 R25 5.33078 -0.00051 0.00000 0.04740 0.04746 5.37824 R26 5.30626 -0.00056 0.00000 0.03237 0.03211 5.33836 R27 5.29926 -0.00023 0.00000 0.02108 0.02120 5.32047 R28 5.26236 -0.00025 0.00000 -0.01188 -0.01183 5.25053 R29 2.64557 0.00030 0.00000 -0.00486 -0.00488 2.64068 R30 2.64699 -0.00012 0.00000 0.00512 0.00509 2.65208 R31 2.27178 -0.00020 0.00000 -0.00100 -0.00100 2.27078 R32 2.05378 -0.00013 0.00000 -0.00041 -0.00041 2.05337 R33 2.63881 0.00010 0.00000 0.00022 0.00026 2.63907 R34 2.05356 -0.00008 0.00000 0.00002 0.00002 2.05358 R35 2.07440 0.00008 0.00000 0.00093 0.00093 2.07533 R36 2.06949 0.00004 0.00000 -0.00037 -0.00040 2.06909 R37 2.94549 -0.00016 0.00000 -0.00007 -0.00004 2.94544 R38 2.07501 -0.00002 0.00000 -0.00081 -0.00081 2.07420 R39 2.06933 0.00003 0.00000 0.00039 0.00037 2.06970 A1 2.07158 0.00009 0.00000 0.00616 0.00595 2.07752 A2 2.03469 -0.00010 0.00000 0.00412 0.00388 2.03858 A3 2.07868 -0.00024 0.00000 0.00592 0.00567 2.08435 A4 2.07755 -0.00025 0.00000 -0.00674 -0.00708 2.07047 A5 2.03804 -0.00013 0.00000 -0.00475 -0.00512 2.03291 A6 2.08106 -0.00005 0.00000 -0.00672 -0.00702 2.07404 A7 2.20349 -0.00046 0.00000 -0.00872 -0.00892 2.19456 A8 2.08889 0.00012 0.00000 -0.00266 -0.00294 2.08595 A9 1.87364 0.00012 0.00000 -0.00352 -0.00345 1.87019 A10 2.19945 0.00000 0.00000 0.00935 0.00899 2.20844 A11 1.87260 0.00009 0.00000 0.00589 0.00585 1.87844 A12 2.09240 -0.00047 0.00000 0.00400 0.00365 2.09606 A13 1.90610 0.00072 0.00000 0.00320 0.00328 1.90938 A14 1.87632 -0.00054 0.00000 0.00011 -0.00018 1.87613 A15 2.28160 0.00038 0.00000 -0.00196 -0.00242 2.27918 A16 2.12392 0.00030 0.00000 0.00440 0.00395 2.12787 A17 2.28317 -0.00011 0.00000 0.00346 0.00304 2.28621 A18 2.12432 0.00027 0.00000 -0.00191 -0.00233 2.12199 A19 1.87505 -0.00011 0.00000 0.00017 -0.00013 1.87491 A20 2.09671 -0.00007 0.00000 -0.00186 -0.00190 2.09481 A21 2.06648 -0.00013 0.00000 -0.00160 -0.00160 2.06488 A22 2.09270 0.00019 0.00000 0.00038 0.00033 2.09304 A23 2.06444 0.00002 0.00000 0.00167 0.00170 2.06613 A24 2.09524 0.00009 0.00000 0.00085 0.00083 2.09608 A25 2.09434 -0.00011 0.00000 -0.00116 -0.00118 2.09316 A26 1.86923 -0.00004 0.00000 -0.00032 -0.00030 1.86893 A27 1.93061 -0.00005 0.00000 -0.00030 -0.00037 1.93024 A28 1.96472 -0.00002 0.00000 0.00105 0.00107 1.96579 A29 1.84674 -0.00006 0.00000 -0.00189 -0.00186 1.84488 A30 1.90764 0.00012 0.00000 0.00003 0.00001 1.90765 A31 1.93960 0.00005 0.00000 0.00119 0.00120 1.94080 A32 1.96625 -0.00019 0.00000 -0.00159 -0.00152 1.96473 A33 1.87066 -0.00007 0.00000 -0.00117 -0.00116 1.86949 A34 1.93055 -0.00008 0.00000 -0.00042 -0.00050 1.93004 A35 1.90575 0.00022 0.00000 0.00182 0.00179 1.90754 A36 1.93925 0.00021 0.00000 0.00087 0.00088 1.94012 A37 1.84596 -0.00009 0.00000 0.00060 0.00064 1.84659 D1 -2.97000 -0.00020 0.00000 0.01785 0.01788 -2.95212 D2 -0.08543 -0.00018 0.00000 0.02358 0.02362 -0.06181 D3 0.64859 0.00041 0.00000 -0.02006 -0.02008 0.62851 D4 -2.75003 0.00043 0.00000 -0.01433 -0.01435 -2.76437 D5 -1.18808 0.00024 0.00000 -0.02270 -0.02268 -1.21076 D6 0.81648 0.00012 0.00000 -0.02528 -0.02524 0.79123 D7 2.99801 0.00013 0.00000 -0.02315 -0.02314 2.97487 D8 1.48638 -0.00030 0.00000 0.01496 0.01499 1.50137 D9 -2.79225 -0.00042 0.00000 0.01239 0.01243 -2.77982 D10 -0.61072 -0.00042 0.00000 0.01451 0.01454 -0.59618 D11 0.06396 0.00046 0.00000 0.03662 0.03657 0.10053 D12 2.95650 0.00041 0.00000 0.02291 0.02286 2.97935 D13 2.75697 -0.00064 0.00000 -0.00910 -0.00906 2.74791 D14 -0.63368 -0.00069 0.00000 -0.02281 -0.02278 -0.65646 D15 -2.97733 -0.00052 0.00000 -0.02828 -0.02829 -3.00561 D16 1.20924 -0.00063 0.00000 -0.02881 -0.02882 1.18042 D17 -0.79515 -0.00045 0.00000 -0.02865 -0.02866 -0.82381 D18 0.60290 0.00058 0.00000 0.01691 0.01687 0.61977 D19 -1.49372 0.00047 0.00000 0.01639 0.01634 -1.47738 D20 2.78508 0.00066 0.00000 0.01655 0.01649 2.80157 D21 -0.00729 -0.00015 0.00000 0.05899 0.05897 0.05168 D22 -2.63644 0.00074 0.00000 0.01981 0.01951 -2.61692 D23 2.62374 -0.00053 0.00000 0.02860 0.02883 2.65257 D24 -0.00541 0.00036 0.00000 -0.01057 -0.01063 -0.01604 D25 2.79073 -0.00165 0.00000 -0.03729 -0.03719 2.75353 D26 -0.40725 0.00103 0.00000 0.01610 0.01610 -0.39115 D27 0.11995 -0.00111 0.00000 -0.00719 -0.00722 0.11273 D28 -3.07803 0.00158 0.00000 0.04620 0.04607 -3.03196 D29 3.06991 -0.00114 0.00000 -0.02644 -0.02646 3.04345 D30 -0.11083 0.00046 0.00000 0.02520 0.02524 -0.08560 D31 0.40338 -0.00046 0.00000 -0.06457 -0.06470 0.33868 D32 -2.77736 0.00114 0.00000 -0.01293 -0.01301 -2.79036 D33 -0.19266 0.00135 0.00000 0.02346 0.02345 -0.16920 D34 2.99915 -0.00105 0.00000 -0.02385 -0.02399 2.97516 D35 -2.98724 0.00034 0.00000 0.01628 0.01611 -2.97113 D36 0.18918 -0.00108 0.00000 -0.02980 -0.02983 0.15935 D37 -0.00906 0.00011 0.00000 0.02484 0.02486 0.01580 D38 -2.89377 0.00006 0.00000 0.01881 0.01883 -2.87494 D39 2.88407 0.00002 0.00000 0.01083 0.01083 2.89490 D40 -0.00064 -0.00003 0.00000 0.00480 0.00480 0.00416 D41 0.00228 0.00001 0.00000 -0.01425 -0.01425 -0.01197 D42 2.07856 -0.00005 0.00000 -0.01550 -0.01547 2.06309 D43 -2.17515 0.00009 0.00000 -0.01317 -0.01311 -2.18825 D44 -2.07251 -0.00001 0.00000 -0.01453 -0.01455 -2.08706 D45 0.00377 -0.00007 0.00000 -0.01577 -0.01577 -0.01201 D46 2.03325 0.00007 0.00000 -0.01344 -0.01341 2.01984 D47 2.17889 -0.00004 0.00000 -0.01293 -0.01299 2.16590 D48 -2.02802 -0.00010 0.00000 -0.01418 -0.01421 -2.04223 D49 0.00147 0.00004 0.00000 -0.01184 -0.01185 -0.01038 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.085406 0.001800 NO RMS Displacement 0.021534 0.001200 NO Predicted change in Energy=-3.073935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041953 0.015363 -0.014940 2 6 0 0.008646 -0.006525 2.708385 3 1 0 0.175522 -0.012858 3.783265 4 1 0 0.125924 0.014504 -1.089201 5 8 0 3.117097 0.915504 -0.879256 6 6 0 2.010413 -0.606635 2.071298 7 1 0 1.979691 -1.476215 2.715302 8 6 0 2.034170 -0.626089 0.670308 9 1 0 1.980414 -1.502207 0.037100 10 8 0 3.075397 1.331311 1.358211 11 6 0 2.759817 0.597544 2.504812 12 6 0 2.773834 0.568891 0.219192 13 8 0 3.081689 0.964859 3.602732 14 6 0 -0.102555 1.226203 2.054052 15 1 0 0.070577 2.149330 2.600452 16 6 0 -0.118372 1.235726 0.657637 17 1 0 0.046340 2.165570 0.119873 18 6 0 -0.729805 -1.201112 0.569920 19 1 0 -1.770730 -1.182324 0.220341 20 1 0 -0.297128 -2.120981 0.163137 21 6 0 -0.709838 -1.210021 2.128429 22 1 0 -1.740667 -1.182955 2.504495 23 1 0 -0.276384 -2.139423 2.512968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723884 0.000000 3 H 3.804531 1.087774 0.000000 4 H 1.087299 3.799455 4.872795 0.000000 5 O 3.396600 4.835677 5.590511 3.130973 0.000000 6 C 2.991902 2.184739 2.578804 3.731738 3.499632 7 H 3.710265 2.458669 2.556753 4.486974 4.464846 8 C 2.278445 2.939450 3.677108 2.673506 2.439342 9 H 2.528971 3.641524 4.416962 2.647282 2.824373 10 O 3.651730 3.608010 4.012101 4.052554 2.276158 11 C 3.812873 2.824054 2.947137 4.493802 3.417698 12 C 2.879213 3.764765 4.448851 3.005106 1.201897 13 O 4.873012 3.344703 3.071536 5.626185 4.482400 14 C 2.398027 1.400049 2.145408 3.376456 4.366576 15 H 3.377390 2.159444 2.466803 4.263108 4.786646 16 C 1.395524 2.401019 3.378592 2.145345 3.596226 17 H 2.156238 3.379322 4.264115 2.468862 3.462726 18 C 1.514930 2.558395 3.543607 2.227707 4.623725 19 H 2.116242 3.277048 4.224922 2.597035 5.431468 20 H 2.158886 3.323057 4.215792 2.511497 4.686550 21 C 2.557668 1.516896 2.226105 3.542753 5.311257 22 H 3.266367 2.117937 2.583827 4.222881 6.281017 23 H 3.329922 2.160713 2.517966 4.216263 5.688187 6 7 8 9 10 6 C 0.000000 7 H 1.082522 0.000000 8 C 1.401326 2.215328 0.000000 9 H 2.222817 2.678328 1.082324 0.000000 10 O 2.323428 3.305218 2.321375 3.312574 0.000000 11 C 1.483100 2.225619 2.321475 3.332571 1.397390 12 C 2.322707 3.323204 1.476004 2.225336 1.403421 13 O 2.441827 2.821485 3.496788 4.473585 2.274248 14 C 2.797182 3.475063 3.148226 3.981341 3.254938 15 H 3.411497 4.099083 3.909489 4.853038 3.352799 16 C 3.150310 3.998809 2.846042 3.505174 3.271101 17 H 3.918005 4.872032 3.470995 4.147298 3.377078 18 C 3.180619 3.466946 2.824940 2.778461 4.638333 19 H 4.249059 4.514073 3.871579 3.769215 5.576563 20 H 3.355453 3.480398 2.815470 2.363464 4.971966 21 C 2.786953 2.765655 3.161751 3.420013 4.623809 22 H 3.819740 3.737848 4.233643 4.476205 5.552475 23 H 2.788181 2.360224 3.320276 3.410148 4.961239 11 12 13 14 15 11 C 0.000000 12 C 2.285843 0.000000 13 O 1.201645 3.420514 0.000000 14 C 2.965058 3.474534 3.550511 0.000000 15 H 3.106315 3.933928 3.387379 1.086597 0.000000 16 C 3.478980 3.000293 4.357447 1.396536 2.155204 17 H 3.938222 3.162036 4.773402 2.155372 2.480751 18 C 4.376807 3.940991 5.330748 2.913409 3.998643 19 H 5.377043 4.870299 6.292610 3.456342 4.489461 20 H 4.713675 4.082812 5.724476 3.849293 4.930646 21 C 3.930326 4.352664 4.612956 2.511875 3.480963 22 H 4.839890 5.354652 5.392064 2.947941 3.793935 23 H 4.087735 4.679766 4.701150 3.401214 4.303655 16 17 18 19 20 16 C 0.000000 17 H 1.086707 0.000000 18 C 2.513907 3.484178 0.000000 19 H 2.961162 3.810542 1.098218 0.000000 20 H 3.397641 4.300507 1.094915 1.748100 0.000000 21 C 2.914574 4.000090 1.558662 2.183359 2.205118 22 H 3.448586 4.482460 2.182832 2.284352 2.906141 23 H 3.854718 4.935993 2.204871 2.899181 2.349995 21 22 23 21 C 0.000000 22 H 1.097619 0.000000 23 H 1.095235 1.749008 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331825 1.356590 0.316476 2 6 0 -1.263783 -1.365856 0.259889 3 1 0 -1.099596 -2.438583 0.185373 4 1 0 -1.187672 2.432836 0.260516 5 8 0 1.926697 2.257932 -0.009870 6 6 0 0.367150 -0.702940 -1.033820 7 1 0 0.023880 -1.345509 -1.834523 8 6 0 0.367039 0.698273 -1.051657 9 1 0 -0.013709 1.332546 -1.841691 10 8 0 2.065677 0.019282 0.377462 11 6 0 1.513373 -1.129629 -0.194954 12 6 0 1.491350 1.156044 -0.212040 13 8 0 1.959998 -2.224243 0.020214 14 6 0 -0.918163 -0.715443 1.450539 15 1 0 -0.410053 -1.261540 2.240663 16 6 0 -0.944272 0.680648 1.474230 17 1 0 -0.453097 1.218515 2.280689 18 6 0 -2.414521 0.765767 -0.563134 19 1 0 -3.378360 1.102457 -0.158490 20 1 0 -2.357118 1.179714 -1.575158 21 6 0 -2.382595 -0.792356 -0.588832 22 1 0 -3.326232 -1.181148 -0.184904 23 1 0 -2.319533 -1.169641 -1.615097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278421 0.8502026 0.6478335 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 814.2629448750 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.683543783 A.U. after 17 cycles Convg = 0.2798D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003951908 -0.001513484 0.001452299 2 6 0.003107817 -0.000708907 -0.000938540 3 1 -0.000526414 0.000092726 -0.000067591 4 1 -0.000269674 -0.000008263 -0.000067592 5 8 -0.001019000 0.000524427 0.000025844 6 6 -0.003461073 0.000927577 0.000943373 7 1 0.000511033 -0.000013210 -0.000026943 8 6 -0.004439509 0.000765146 -0.001920250 9 1 0.000539435 0.000370531 0.000352568 10 8 -0.000784681 0.000386196 0.000150900 11 6 0.001654273 -0.000756044 -0.000500957 12 6 0.002561704 -0.001232673 0.000055127 13 8 -0.000729280 0.000279383 0.000022077 14 6 -0.000216620 0.000247995 0.000814189 15 1 -0.000292571 0.000077443 0.000058041 16 6 0.000065774 0.000209787 -0.000189964 17 1 -0.000296623 0.000054176 -0.000039530 18 6 -0.000250559 0.000016192 0.000045451 19 1 0.000005513 -0.000002858 0.000024871 20 1 0.000171043 0.000089233 -0.000133020 21 6 -0.000421491 0.000069562 -0.000084709 22 1 -0.000011049 0.000030497 0.000040199 23 1 0.000150043 0.000094566 -0.000015842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439509 RMS 0.001114444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001332165 RMS 0.000326518 Search for a saddle point. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 Eigenvalues --- -0.01644 -0.00027 0.00610 0.01268 0.01357 Eigenvalues --- 0.01421 0.01508 0.01606 0.01623 0.01882 Eigenvalues --- 0.01993 0.02050 0.02101 0.02163 0.02194 Eigenvalues --- 0.02241 0.02454 0.03048 0.03365 0.04697 Eigenvalues --- 0.05007 0.05423 0.07513 0.09174 0.09346 Eigenvalues --- 0.09457 0.10753 0.11622 0.12182 0.14118 Eigenvalues --- 0.14448 0.15387 0.15641 0.15777 0.19117 Eigenvalues --- 0.19168 0.21649 0.24169 0.25013 0.25034 Eigenvalues --- 0.25261 0.25424 0.27716 0.30276 0.31054 Eigenvalues --- 0.32094 0.33669 0.33872 0.33903 0.33927 Eigenvalues --- 0.33952 0.34435 0.35199 0.35201 0.35721 Eigenvalues --- 0.38310 0.38919 0.40550 0.43871 0.44494 Eigenvalues --- 0.45383 1.04032 1.040701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00606 0.32969 0.10827 0.12228 -0.07544 R6 R7 R8 R9 R10 1 -0.01481 -0.00857 0.39542 0.16200 0.15874 R11 R12 R13 R14 R15 1 -0.08455 -0.02396 0.24773 0.20465 0.00124 R16 R17 R18 R19 R20 1 -0.01138 -0.08766 -0.02251 0.18782 0.16003 R21 R22 R23 R24 R25 1 0.02225 -0.03923 -0.00588 -0.01465 0.13894 R26 R27 R28 R29 R30 1 0.13136 0.01683 -0.04352 0.00389 0.00657 R31 R32 R33 R34 R35 1 0.00441 0.00019 0.06442 -0.00001 0.00056 R36 R37 R38 R39 A1 1 0.00082 0.01046 0.00190 0.00032 0.01662 A2 A3 A4 A5 A6 1 0.01412 0.03968 0.02025 0.01956 0.04821 A7 A8 A9 A10 A11 1 0.04879 0.04116 0.02194 0.03766 0.01184 A12 A13 A14 A15 A16 1 0.02908 -0.01131 -0.00643 0.00639 0.00014 A17 A18 A19 A20 A21 1 0.00478 0.00006 -0.00509 -0.00274 0.01933 A22 A23 A24 A25 A26 1 -0.02088 0.01572 -0.00017 -0.02040 -0.00718 A27 A28 A29 A30 A31 1 0.00920 0.01477 -0.00538 -0.00995 -0.00330 A32 A33 A34 A35 A36 1 0.01338 -0.00453 0.00828 -0.01221 0.00161 A37 D1 D2 D3 D4 1 -0.00858 0.05316 0.02874 -0.12695 -0.15136 D5 D6 D7 D8 D9 1 -0.06597 -0.07163 -0.05774 0.11063 0.10497 D10 D11 D12 D13 D14 1 0.11886 -0.04388 -0.06510 0.15287 0.13165 D15 D16 D17 D18 D19 1 0.06591 0.07600 0.08445 -0.12664 -0.11655 D20 D21 D22 D23 D24 1 -0.10811 -0.03302 -0.21255 0.18639 0.00686 D25 D26 D27 D28 D29 1 0.16692 0.20617 -0.03956 -0.00031 0.00464 D30 D31 D32 D33 D34 1 0.02785 -0.16433 -0.14112 0.06083 0.02570 D35 D36 D37 D38 D39 1 -0.03550 -0.05602 -0.00375 0.01763 -0.02215 D40 D41 D42 D43 D44 1 -0.00076 0.00622 0.00081 -0.01612 0.01258 D45 D46 D47 D48 D49 1 0.00717 -0.00976 0.02710 0.02169 0.00476 RFO step: Lambda0=4.696879655D-04 Lambda=-6.32693771D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.02349696 RMS(Int)= 0.00032130 Iteration 2 RMS(Cart)= 0.00032349 RMS(Int)= 0.00010394 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00049 0.00000 0.00039 0.00039 2.05509 R2 4.30564 -0.00133 0.00000 -0.09500 -0.09517 4.21046 R3 4.77906 -0.00041 0.00000 -0.07021 -0.07012 4.70894 R4 5.44092 -0.00024 0.00000 -0.05909 -0.05892 5.38201 R5 2.63716 0.00055 0.00000 0.00449 0.00448 2.64164 R6 2.86280 0.00011 0.00000 0.00266 0.00272 2.86553 R7 2.05560 -0.00016 0.00000 -0.00073 -0.00073 2.05486 R8 4.12856 -0.00072 0.00000 0.10650 0.10629 4.23484 R9 4.64621 -0.00061 0.00000 0.08801 0.08811 4.73432 R10 5.33669 -0.00020 0.00000 0.06723 0.06740 5.40409 R11 2.64571 0.00000 0.00000 -0.00601 -0.00601 2.63970 R12 2.86652 0.00042 0.00000 -0.00371 -0.00365 2.86287 R13 4.87323 0.00002 0.00000 0.09919 0.09920 4.97243 R14 5.05219 -0.00085 0.00000 -0.09480 -0.09480 4.95740 R15 2.27126 -0.00017 0.00000 -0.00047 -0.00047 2.27078 R16 2.04567 0.00028 0.00000 -0.00113 -0.00119 2.04448 R17 2.64812 0.00043 0.00000 -0.00012 -0.00013 2.64799 R18 2.80265 0.00007 0.00000 -0.00824 -0.00836 2.79429 R19 5.28591 -0.00034 0.00000 0.06101 0.06103 5.34694 R20 5.26658 -0.00047 0.00000 0.04432 0.04402 5.31060 R21 5.26890 -0.00007 0.00000 0.02781 0.02793 5.29683 R22 5.22633 -0.00006 0.00000 0.01542 0.01554 5.24187 R23 2.04530 -0.00038 0.00000 0.00141 0.00135 2.04665 R24 2.78924 0.00029 0.00000 0.00774 0.00768 2.79692 R25 5.37824 -0.00010 0.00000 -0.05287 -0.05286 5.32538 R26 5.33836 -0.00047 0.00000 -0.03407 -0.03438 5.30398 R27 5.32047 -0.00028 0.00000 -0.02282 -0.02273 5.29774 R28 5.25053 0.00015 0.00000 0.00149 0.00162 5.25215 R29 2.64068 -0.00017 0.00000 0.00592 0.00586 2.64654 R30 2.65208 0.00000 0.00000 -0.00537 -0.00540 2.64668 R31 2.27078 -0.00009 0.00000 0.00089 0.00089 2.27167 R32 2.05337 0.00005 0.00000 0.00003 0.00003 2.05340 R33 2.63907 0.00022 0.00000 0.00027 0.00028 2.63936 R34 2.05358 0.00003 0.00000 -0.00021 -0.00021 2.05337 R35 2.07533 -0.00001 0.00000 -0.00074 -0.00074 2.07459 R36 2.06909 0.00009 0.00000 0.00031 0.00029 2.06938 R37 2.94544 -0.00022 0.00000 0.00054 0.00058 2.94603 R38 2.07420 0.00003 0.00000 0.00077 0.00077 2.07496 R39 2.06970 -0.00002 0.00000 -0.00034 -0.00036 2.06934 A1 2.07752 -0.00002 0.00000 -0.00388 -0.00402 2.07350 A2 2.03858 -0.00020 0.00000 -0.00245 -0.00262 2.03596 A3 2.08435 -0.00007 0.00000 -0.00565 -0.00580 2.07855 A4 2.07047 -0.00010 0.00000 0.00434 0.00414 2.07461 A5 2.03291 -0.00020 0.00000 0.00430 0.00409 2.03700 A6 2.07404 0.00004 0.00000 0.00647 0.00631 2.08034 A7 2.19456 0.00007 0.00000 0.00759 0.00727 2.20183 A8 2.08595 -0.00016 0.00000 0.00482 0.00458 2.09053 A9 1.87019 -0.00020 0.00000 0.00560 0.00559 1.87578 A10 2.20844 0.00003 0.00000 -0.00838 -0.00875 2.19968 A11 1.87844 -0.00008 0.00000 -0.00456 -0.00457 1.87387 A12 2.09606 -0.00018 0.00000 -0.00483 -0.00518 2.09088 A13 1.90938 -0.00004 0.00000 0.00126 0.00123 1.91062 A14 1.87613 0.00021 0.00000 -0.00082 -0.00084 1.87529 A15 2.27918 -0.00023 0.00000 0.00386 0.00387 2.28305 A16 2.12787 0.00001 0.00000 -0.00303 -0.00303 2.12484 A17 2.28621 0.00002 0.00000 -0.00410 -0.00423 2.28198 A18 2.12199 0.00000 0.00000 0.00298 0.00285 2.12485 A19 1.87491 0.00000 0.00000 0.00086 0.00083 1.87575 A20 2.09481 0.00025 0.00000 0.00001 -0.00001 2.09479 A21 2.06488 -0.00042 0.00000 0.00190 0.00191 2.06679 A22 2.09304 0.00019 0.00000 -0.00009 -0.00011 2.09293 A23 2.06613 0.00012 0.00000 -0.00174 -0.00174 2.06439 A24 2.09608 -0.00002 0.00000 -0.00024 -0.00026 2.09582 A25 2.09316 -0.00004 0.00000 0.00010 0.00008 2.09325 A26 1.86893 0.00012 0.00000 -0.00084 -0.00081 1.86811 A27 1.93024 -0.00004 0.00000 0.00046 0.00041 1.93065 A28 1.96579 -0.00020 0.00000 -0.00002 -0.00003 1.96576 A29 1.84488 -0.00007 0.00000 0.00172 0.00174 1.84662 A30 1.90765 -0.00001 0.00000 0.00018 0.00018 1.90783 A31 1.94080 0.00021 0.00000 -0.00136 -0.00136 1.93944 A32 1.96473 0.00012 0.00000 -0.00011 -0.00009 1.96464 A33 1.86949 -0.00013 0.00000 0.00095 0.00096 1.87046 A34 1.93004 -0.00002 0.00000 -0.00062 -0.00069 1.92936 A35 1.90754 0.00011 0.00000 -0.00016 -0.00016 1.90738 A36 1.94012 -0.00013 0.00000 0.00131 0.00131 1.94144 A37 1.84659 0.00004 0.00000 -0.00146 -0.00143 1.84516 D1 -2.95212 -0.00046 0.00000 -0.01435 -0.01431 -2.96643 D2 -0.06181 -0.00022 0.00000 -0.02270 -0.02267 -0.08448 D3 0.62851 0.00032 0.00000 0.01632 0.01631 0.64482 D4 -2.76437 0.00056 0.00000 0.00796 0.00795 -2.75642 D5 -1.21076 0.00036 0.00000 0.01825 0.01825 -1.19251 D6 0.79123 0.00032 0.00000 0.02005 0.02007 0.81130 D7 2.97487 0.00042 0.00000 0.01860 0.01858 2.99345 D8 1.50137 -0.00036 0.00000 -0.01207 -0.01205 1.48932 D9 -2.77982 -0.00040 0.00000 -0.01027 -0.01023 -2.79005 D10 -0.59618 -0.00030 0.00000 -0.01173 -0.01172 -0.60790 D11 0.10053 0.00013 0.00000 -0.02489 -0.02492 0.07561 D12 2.97935 0.00021 0.00000 -0.01722 -0.01725 2.96210 D13 2.74791 -0.00048 0.00000 0.00915 0.00917 2.75707 D14 -0.65646 -0.00040 0.00000 0.01682 0.01683 -0.63963 D15 -3.00561 -0.00010 0.00000 0.02104 0.02108 -2.98454 D16 1.18042 -0.00023 0.00000 0.02069 0.02070 1.20112 D17 -0.82381 -0.00020 0.00000 0.02221 0.02221 -0.80161 D18 0.61977 0.00047 0.00000 -0.01227 -0.01228 0.60749 D19 -1.47738 0.00034 0.00000 -0.01263 -0.01266 -1.49005 D20 2.80157 0.00037 0.00000 -0.01110 -0.01115 2.79042 D21 0.05168 0.00016 0.00000 -0.06795 -0.06791 -0.01623 D22 -2.61692 0.00071 0.00000 -0.02774 -0.02801 -2.64493 D23 2.65257 -0.00042 0.00000 -0.03309 -0.03278 2.61979 D24 -0.01604 0.00012 0.00000 0.00711 0.00713 -0.00891 D25 2.75353 -0.00019 0.00000 0.02007 0.02020 2.77374 D26 -0.39115 -0.00087 0.00000 0.02665 0.02676 -0.36439 D27 0.11273 0.00026 0.00000 -0.01320 -0.01322 0.09950 D28 -3.03196 -0.00042 0.00000 -0.00662 -0.00666 -3.03862 D29 3.04345 0.00060 0.00000 -0.02444 -0.02434 3.01911 D30 -0.08560 -0.00045 0.00000 0.00084 0.00089 -0.08471 D31 0.33868 0.00104 0.00000 0.01384 0.01378 0.35246 D32 -2.79036 -0.00001 0.00000 0.03912 0.03900 -2.75136 D33 -0.16920 -0.00057 0.00000 0.01387 0.01390 -0.15530 D34 2.97516 0.00004 0.00000 0.00797 0.00805 2.98321 D35 -2.97113 -0.00031 0.00000 0.01301 0.01305 -2.95808 D36 0.15935 0.00062 0.00000 -0.00945 -0.00949 0.14986 D37 0.01580 0.00011 0.00000 -0.02019 -0.02018 -0.00438 D38 -2.87494 -0.00014 0.00000 -0.01180 -0.01179 -2.88673 D39 2.89490 0.00019 0.00000 -0.01251 -0.01251 2.88239 D40 0.00416 -0.00005 0.00000 -0.00412 -0.00412 0.00004 D41 -0.01197 0.00006 0.00000 0.01116 0.01116 -0.00081 D42 2.06309 0.00006 0.00000 0.01217 0.01220 2.07529 D43 -2.18825 0.00010 0.00000 0.01106 0.01113 -2.17713 D44 -2.08706 0.00005 0.00000 0.01211 0.01208 -2.07499 D45 -0.01201 0.00004 0.00000 0.01312 0.01312 0.00111 D46 2.01984 0.00008 0.00000 0.01200 0.01204 2.03188 D47 2.16590 0.00002 0.00000 0.01070 0.01063 2.17653 D48 -2.04223 0.00001 0.00000 0.01171 0.01167 -2.03056 D49 -0.01038 0.00006 0.00000 0.01059 0.01060 0.00021 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.084296 0.001800 NO RMS Displacement 0.023499 0.001200 NO Predicted change in Energy=-6.267403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017830 -0.000003 -0.006170 2 6 0 -0.020627 0.009593 2.717597 3 1 0 0.151180 0.009489 3.791325 4 1 0 0.147958 -0.006631 -1.080944 5 8 0 3.099377 0.954928 -0.876921 6 6 0 2.025548 -0.619986 2.055173 7 1 0 1.981025 -1.496724 2.687503 8 6 0 2.020861 -0.610180 0.653957 9 1 0 1.986151 -1.480931 0.010868 10 8 0 3.082835 1.328991 1.367245 11 6 0 2.775051 0.572637 2.505038 12 6 0 2.757854 0.597110 0.218196 13 8 0 3.111315 0.920252 3.605570 14 6 0 -0.112869 1.232876 2.049534 15 1 0 0.056504 2.160944 2.588726 16 6 0 -0.114288 1.229022 0.652853 17 1 0 0.053989 2.153909 0.107911 18 6 0 -0.720370 -1.208662 0.581164 19 1 0 -1.755724 -1.187452 0.216720 20 1 0 -0.285686 -2.134837 0.190746 21 6 0 -0.722346 -1.202525 2.140121 22 1 0 -1.758995 -1.179602 2.501355 23 1 0 -0.288813 -2.124759 2.540944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723786 0.000000 3 H 3.801267 1.087387 0.000000 4 H 1.087506 3.802315 4.872298 0.000000 5 O 3.374475 4.852694 5.601629 3.110803 0.000000 6 C 2.967981 2.240983 2.631296 3.706317 3.497233 7 H 3.673074 2.505296 2.614467 4.447663 4.468380 8 C 2.228081 2.968232 3.704427 2.623342 2.440563 9 H 2.491863 3.684454 4.458736 2.597031 2.821498 10 O 3.642336 3.632594 4.026395 4.048582 2.275187 11 C 3.799246 2.859723 2.975966 4.482905 3.418915 12 C 2.848035 3.783138 4.461760 2.977218 1.201646 13 O 4.866527 3.380364 3.102644 5.621745 4.482641 14 C 2.398945 1.396867 2.144816 3.377025 4.354299 15 H 3.377677 2.156587 2.466570 4.263007 4.766997 16 C 1.397897 2.399781 3.377536 2.145149 3.569731 17 H 2.158126 3.378479 4.263276 2.467821 3.417871 18 C 1.516371 2.556977 3.542404 2.227437 4.625754 19 H 2.116598 3.270758 4.224541 2.588875 5.418288 20 H 2.160565 3.324727 4.213449 2.516844 4.705869 21 C 2.559095 1.514964 2.226769 3.544412 5.325665 22 H 3.272735 2.117279 2.593594 4.224358 6.290687 23 H 3.328034 2.158376 2.512382 4.218449 5.713677 6 7 8 9 10 6 C 0.000000 7 H 1.081893 0.000000 8 C 1.401258 2.218751 0.000000 9 H 2.218549 2.676686 1.083039 0.000000 10 O 2.321554 3.307828 2.323134 3.307285 0.000000 11 C 1.478676 2.223966 2.322576 3.325716 1.400491 12 C 2.322085 3.329426 1.480066 2.226379 1.400562 13 O 2.440277 2.821732 3.499047 4.466940 2.275518 14 C 2.829479 3.498873 3.145996 3.990838 3.269141 15 H 3.448968 4.134256 3.909112 4.861290 3.367914 16 C 3.156617 3.994976 2.818072 3.488242 3.277490 17 H 3.920888 4.867739 3.436123 4.117612 3.382354 18 C 3.171641 3.437612 2.806746 2.779320 4.639177 19 H 4.242633 4.490402 3.845388 3.759007 5.573853 20 H 3.333566 3.432049 2.803444 2.370905 4.972844 21 C 2.810247 2.773877 3.175648 3.456470 4.635225 22 H 3.851625 3.758054 4.245519 4.507709 5.569790 23 H 2.802960 2.359677 3.345036 3.462840 4.967290 11 12 13 14 15 11 C 0.000000 12 C 2.287037 0.000000 13 O 1.202115 3.421061 0.000000 14 C 2.997246 3.463964 3.593654 0.000000 15 H 3.149638 3.919474 3.450386 1.086612 0.000000 16 C 3.494240 2.972783 4.383879 1.396687 2.155285 17 H 3.956111 3.121966 4.806535 2.155468 2.480826 18 C 4.369471 3.935809 5.325515 2.913120 3.998510 19 H 5.372358 4.853560 6.294028 3.451979 4.485792 20 H 4.696219 4.089917 5.703876 3.850512 4.931646 21 C 3.939054 4.363974 4.620679 2.512139 3.481490 22 H 4.860857 5.363902 5.417435 2.955321 3.803015 23 H 4.082218 4.699565 4.686832 3.397963 4.299858 16 17 18 19 20 16 C 0.000000 17 H 1.086597 0.000000 18 C 2.512922 3.482884 0.000000 19 H 2.953620 3.801524 1.097828 0.000000 20 H 3.399775 4.302973 1.095069 1.749064 0.000000 21 C 2.914468 3.999777 1.558970 2.183476 2.204528 22 H 3.453041 4.486399 2.183281 2.284650 2.902072 23 H 3.852687 4.933980 2.205949 2.903857 2.350221 21 22 23 21 C 0.000000 22 H 1.098024 0.000000 23 H 1.095046 1.748234 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307946 1.361364 0.270481 2 6 0 -1.294225 -1.362165 0.305241 3 1 0 -1.129499 -2.435665 0.251635 4 1 0 -1.161304 2.436182 0.193457 5 8 0 1.937706 2.244952 0.001976 6 6 0 0.373040 -0.704132 -1.039833 7 1 0 0.011672 -1.345414 -1.832716 8 6 0 0.365717 0.697106 -1.041754 9 1 0 0.009690 1.331247 -1.844303 10 8 0 2.070648 0.004702 0.376252 11 6 0 1.511248 -1.141055 -0.203135 12 6 0 1.493539 1.145899 -0.194879 13 8 0 1.957074 -2.237646 0.006171 14 6 0 -0.932523 -0.681755 1.470338 15 1 0 -0.430677 -1.211285 2.275619 16 6 0 -0.941817 0.714812 1.454557 17 1 0 -0.447252 1.269326 2.247408 18 6 0 -2.403530 0.761027 -0.588978 19 1 0 -3.359972 1.124623 -0.191180 20 1 0 -2.342403 1.142418 -1.613664 21 6 0 -2.395789 -0.797788 -0.568345 22 1 0 -3.349398 -1.159814 -0.161868 23 1 0 -2.330566 -1.207556 -1.581736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277463 0.8482332 0.6465341 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 813.8696723792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.683462482 A.U. after 12 cycles Convg = 0.5266D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003152303 -0.001014259 0.001367745 2 6 0.003449641 -0.000873909 -0.000806903 3 1 -0.000481686 0.000036501 0.000097121 4 1 -0.000328442 -0.000055752 -0.000014825 5 8 -0.002258334 0.001244709 -0.000232206 6 6 -0.003853572 0.000906746 0.000420205 7 1 0.000312187 -0.000081794 -0.000005150 8 6 -0.004478850 0.000899355 -0.001128138 9 1 0.000263538 0.000657458 0.000210652 10 8 -0.001836157 0.001161195 -0.000312459 11 6 0.001502253 -0.000378619 -0.000022944 12 6 0.006007654 -0.003254277 0.001093303 13 8 -0.000804862 0.000142781 -0.000550733 14 6 -0.000038249 0.000452252 0.000821958 15 1 -0.000238061 0.000133206 0.000035431 16 6 0.000094584 -0.000160327 -0.000507917 17 1 -0.000311051 0.000101936 -0.000084284 18 6 -0.000140695 0.000060612 0.000089597 19 1 -0.000043102 -0.000073112 0.000021598 20 1 0.000152053 0.000128705 -0.000167773 21 6 -0.000287622 -0.000153612 -0.000269180 22 1 0.000053277 0.000116425 0.000020386 23 1 0.000113194 0.000003782 -0.000075482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006007654 RMS 0.001370505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001846883 RMS 0.000446278 Search for a saddle point. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.01982 0.00146 0.00614 0.01281 0.01386 Eigenvalues --- 0.01417 0.01478 0.01616 0.01848 0.01888 Eigenvalues --- 0.02049 0.02104 0.02146 0.02180 0.02220 Eigenvalues --- 0.02424 0.02834 0.03049 0.03435 0.05005 Eigenvalues --- 0.05409 0.05754 0.07557 0.09188 0.09361 Eigenvalues --- 0.09455 0.10763 0.11702 0.12149 0.14199 Eigenvalues --- 0.14406 0.15390 0.15639 0.15805 0.19140 Eigenvalues --- 0.19165 0.21661 0.24223 0.25007 0.25025 Eigenvalues --- 0.25330 0.25404 0.27727 0.30329 0.31056 Eigenvalues --- 0.32109 0.33683 0.33887 0.33905 0.33927 Eigenvalues --- 0.33957 0.34429 0.35199 0.35203 0.35772 Eigenvalues --- 0.38354 0.38935 0.40566 0.43923 0.44518 Eigenvalues --- 0.45388 1.04053 1.041081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00857 0.33513 0.09727 0.13842 -0.07979 R6 R7 R8 R9 R10 1 -0.01586 -0.00645 0.37454 0.13584 0.12712 R11 R12 R13 R14 R15 1 -0.08050 -0.02210 0.24273 0.20379 0.00179 R16 R17 R18 R19 R20 1 -0.01045 -0.09257 -0.01521 0.17264 0.16077 R21 R22 R23 R24 R25 1 0.03452 -0.03529 -0.00729 -0.02017 0.13684 R26 R27 R28 R29 R30 1 0.12572 0.01134 -0.06868 0.00417 0.00268 R31 R32 R33 R34 R35 1 0.00184 0.00038 0.06458 0.00046 0.00127 R36 R37 R38 R39 A1 1 0.00026 0.00941 0.00096 0.00063 0.02151 A2 A3 A4 A5 A6 1 0.01616 0.04139 0.01612 0.01483 0.04463 A7 A8 A9 A10 A11 1 0.04378 0.04937 0.01966 0.05008 0.01231 A12 A13 A14 A15 A16 1 0.02118 -0.01581 -0.00704 0.00770 -0.00093 A17 A18 A19 A20 A21 1 0.00374 0.00114 -0.00261 -0.00374 0.01829 A22 A23 A24 A25 A26 1 -0.02042 0.01640 -0.00059 -0.02095 -0.00548 A27 A28 A29 A30 A31 1 0.00756 0.01437 -0.00643 -0.00858 -0.00319 A32 A33 A34 A35 A36 1 0.01371 -0.00833 0.00945 -0.01255 0.00274 A37 D1 D2 D3 D4 1 -0.00724 0.05873 0.03360 -0.12835 -0.15349 D5 D6 D7 D8 D9 1 -0.07512 -0.08191 -0.06947 0.10924 0.10245 D10 D11 D12 D13 D14 1 0.11490 -0.02755 -0.05610 0.15541 0.12686 D15 D16 D17 D18 D19 1 0.05193 0.06475 0.07310 -0.12728 -0.11446 D20 D21 D22 D23 D24 1 -0.10612 -0.02574 -0.19595 0.21623 0.04602 D25 D26 D27 D28 D29 1 0.16409 0.25432 -0.05838 0.03184 0.05218 D30 D31 D32 D33 D34 1 -0.01835 -0.11572 -0.18625 0.05025 -0.03003 D35 D36 D37 D38 D39 1 -0.08423 -0.02132 0.00308 0.02507 -0.02294 D40 D41 D42 D43 D44 1 -0.00095 0.00875 -0.00143 -0.01629 0.01231 D45 D46 D47 D48 D49 1 0.00212 -0.01274 0.02720 0.01701 0.00215 RFO step: Lambda0=2.372938662D-04 Lambda=-3.84936803D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01045500 RMS(Int)= 0.00023782 Iteration 2 RMS(Cart)= 0.00019507 RMS(Int)= 0.00015513 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 0.00030 0.00000 -0.00014 -0.00013 2.05496 R2 4.21046 -0.00102 0.00000 -0.00783 -0.00783 4.20264 R3 4.70894 -0.00031 0.00000 -0.02702 -0.02700 4.68194 R4 5.38201 -0.00008 0.00000 0.00314 0.00315 5.38516 R5 2.64164 0.00026 0.00000 -0.00479 -0.00480 2.63685 R6 2.86553 0.00005 0.00000 -0.00006 -0.00006 2.86547 R7 2.05486 0.00000 0.00000 -0.00047 -0.00048 2.05438 R8 4.23484 -0.00083 0.00000 0.06745 0.06738 4.30223 R9 4.73432 -0.00087 0.00000 0.02478 0.02478 4.75910 R10 5.40409 -0.00049 0.00000 0.02705 0.02704 5.43114 R11 2.63970 0.00029 0.00000 -0.00833 -0.00834 2.63135 R12 2.86287 0.00056 0.00000 -0.00207 -0.00208 2.86079 R13 4.97243 0.00003 0.00000 0.06924 0.06927 5.04170 R14 4.95740 -0.00061 0.00000 -0.01221 -0.01224 4.94516 R15 2.27078 -0.00006 0.00000 -0.00008 -0.00008 2.27070 R16 2.04448 0.00046 0.00000 -0.00061 -0.00062 2.04386 R17 2.64799 -0.00013 0.00000 -0.00768 -0.00769 2.64031 R18 2.79429 0.00048 0.00000 -0.00276 -0.00283 2.79146 R19 5.34694 -0.00049 0.00000 0.03686 0.03688 5.38382 R20 5.31060 -0.00050 0.00000 0.02914 0.02908 5.33968 R21 5.29683 0.00002 0.00000 0.01290 0.01292 5.30974 R22 5.24187 -0.00009 0.00000 -0.00346 -0.00342 5.23845 R23 2.04665 -0.00054 0.00000 -0.00102 -0.00102 2.04562 R24 2.79692 0.00011 0.00000 0.00108 0.00114 2.79806 R25 5.32538 -0.00003 0.00000 -0.00295 -0.00294 5.32245 R26 5.30398 -0.00044 0.00000 -0.00921 -0.00916 5.29482 R27 5.29774 -0.00031 0.00000 -0.01437 -0.01435 5.28339 R28 5.25215 0.00010 0.00000 -0.03041 -0.03047 5.22169 R29 2.64654 -0.00014 0.00000 0.00229 0.00225 2.64880 R30 2.64668 -0.00041 0.00000 -0.00238 -0.00233 2.64435 R31 2.27167 -0.00069 0.00000 0.00004 0.00004 2.27171 R32 2.05340 0.00010 0.00000 0.00020 0.00020 2.05360 R33 2.63936 0.00043 0.00000 0.00617 0.00618 2.64554 R34 2.05337 0.00008 0.00000 0.00010 0.00010 2.05347 R35 2.07459 0.00004 0.00000 -0.00007 -0.00007 2.07452 R36 2.06938 0.00006 0.00000 0.00023 0.00023 2.06961 R37 2.94603 -0.00034 0.00000 -0.00006 -0.00006 2.94597 R38 2.07496 -0.00004 0.00000 0.00030 0.00030 2.07526 R39 2.06934 0.00000 0.00000 -0.00001 -0.00001 2.06933 A1 2.07350 -0.00003 0.00000 0.00023 0.00024 2.07374 A2 2.03596 -0.00031 0.00000 -0.00110 -0.00109 2.03487 A3 2.07855 0.00006 0.00000 0.00114 0.00110 2.07965 A4 2.07461 0.00000 0.00000 0.00100 0.00097 2.07557 A5 2.03700 -0.00020 0.00000 0.00019 0.00015 2.03715 A6 2.08034 0.00001 0.00000 0.00568 0.00563 2.08597 A7 2.20183 0.00003 0.00000 0.00927 0.00885 2.21069 A8 2.09053 0.00014 0.00000 0.00988 0.00947 2.10000 A9 1.87578 -0.00032 0.00000 0.00346 0.00313 1.87891 A10 2.19968 0.00036 0.00000 0.00400 0.00391 2.20359 A11 1.87387 -0.00008 0.00000 -0.00217 -0.00200 1.87187 A12 2.09088 -0.00049 0.00000 -0.00298 -0.00307 2.08781 A13 1.91062 -0.00039 0.00000 -0.00335 -0.00315 1.90746 A14 1.87529 0.00027 0.00000 -0.00110 -0.00117 1.87412 A15 2.28305 -0.00016 0.00000 0.00205 0.00196 2.28501 A16 2.12484 -0.00011 0.00000 -0.00102 -0.00111 2.12373 A17 2.28198 -0.00016 0.00000 -0.00025 -0.00123 2.28075 A18 2.12485 -0.00008 0.00000 0.00244 0.00145 2.12630 A19 1.87575 0.00033 0.00000 0.00033 -0.00032 1.87543 A20 2.09479 0.00034 0.00000 0.00032 0.00033 2.09512 A21 2.06679 -0.00056 0.00000 0.00095 0.00093 2.06772 A22 2.09293 0.00023 0.00000 -0.00169 -0.00169 2.09124 A23 2.06439 0.00018 0.00000 0.00136 0.00135 2.06574 A24 2.09582 -0.00005 0.00000 0.00008 0.00009 2.09591 A25 2.09325 -0.00007 0.00000 -0.00183 -0.00182 2.09142 A26 1.86811 0.00015 0.00000 0.00016 0.00016 1.86828 A27 1.93065 -0.00004 0.00000 0.00001 0.00001 1.93066 A28 1.96576 -0.00022 0.00000 0.00056 0.00056 1.96632 A29 1.84662 -0.00010 0.00000 -0.00073 -0.00073 1.84589 A30 1.90783 0.00000 0.00000 -0.00020 -0.00020 1.90763 A31 1.93944 0.00021 0.00000 0.00011 0.00011 1.93956 A32 1.96464 0.00018 0.00000 0.00178 0.00173 1.96637 A33 1.87046 -0.00018 0.00000 -0.00199 -0.00198 1.86848 A34 1.92936 0.00000 0.00000 0.00136 0.00135 1.93071 A35 1.90738 0.00009 0.00000 -0.00114 -0.00114 1.90624 A36 1.94144 -0.00018 0.00000 0.00082 0.00083 1.94227 A37 1.84516 0.00009 0.00000 -0.00116 -0.00116 1.84400 D1 -2.96643 -0.00044 0.00000 -0.00610 -0.00612 -2.97255 D2 -0.08448 -0.00017 0.00000 -0.00801 -0.00802 -0.09250 D3 0.64482 0.00029 0.00000 -0.00641 -0.00641 0.63840 D4 -2.75642 0.00056 0.00000 -0.00832 -0.00832 -2.76474 D5 -1.19251 0.00030 0.00000 0.00134 0.00135 -1.19116 D6 0.81130 0.00024 0.00000 0.00057 0.00058 0.81189 D7 2.99345 0.00032 0.00000 0.00114 0.00116 2.99461 D8 1.48932 -0.00035 0.00000 0.00198 0.00198 1.49130 D9 -2.79005 -0.00041 0.00000 0.00120 0.00121 -2.78884 D10 -0.60790 -0.00032 0.00000 0.00178 0.00178 -0.60612 D11 0.07561 0.00014 0.00000 -0.00089 -0.00090 0.07471 D12 2.96210 0.00021 0.00000 -0.00300 -0.00303 2.95907 D13 2.75707 -0.00036 0.00000 0.01545 0.01547 2.77254 D14 -0.63963 -0.00030 0.00000 0.01333 0.01335 -0.62628 D15 -2.98454 -0.00008 0.00000 -0.00060 -0.00059 -2.98513 D16 1.20112 -0.00019 0.00000 0.00107 0.00108 1.20220 D17 -0.80161 -0.00019 0.00000 0.00286 0.00286 -0.79874 D18 0.60749 0.00036 0.00000 -0.01676 -0.01678 0.59070 D19 -1.49005 0.00026 0.00000 -0.01509 -0.01511 -1.50515 D20 2.79042 0.00025 0.00000 -0.01330 -0.01333 2.77709 D21 -0.01623 0.00029 0.00000 -0.02212 -0.02220 -0.03843 D22 -2.64493 0.00088 0.00000 -0.01856 -0.01864 -2.66357 D23 2.61979 -0.00001 0.00000 0.02632 0.02633 2.64612 D24 -0.00891 0.00058 0.00000 0.02988 0.02990 0.02099 D25 2.77374 -0.00007 0.00000 0.03058 0.03062 2.80436 D26 -0.36439 -0.00087 0.00000 0.05463 0.05468 -0.30971 D27 0.09950 0.00024 0.00000 -0.01415 -0.01419 0.08531 D28 -3.03862 -0.00057 0.00000 0.00990 0.00986 -3.02876 D29 3.01911 0.00159 0.00000 0.04292 0.04286 3.06197 D30 -0.08471 -0.00121 0.00000 -0.03570 -0.03571 -0.12042 D31 0.35246 0.00185 0.00000 0.04380 0.04373 0.39619 D32 -2.75136 -0.00095 0.00000 -0.03483 -0.03484 -2.78620 D33 -0.15530 -0.00099 0.00000 -0.00831 -0.00837 -0.16367 D34 2.98321 -0.00028 0.00000 -0.02972 -0.02972 2.95349 D35 -2.95808 -0.00113 0.00000 -0.04318 -0.04328 -3.00136 D36 0.14986 0.00135 0.00000 0.02679 0.02678 0.17665 D37 -0.00438 0.00013 0.00000 -0.00177 -0.00177 -0.00615 D38 -2.88673 -0.00014 0.00000 -0.00016 -0.00016 -2.88688 D39 2.88239 0.00021 0.00000 -0.00358 -0.00358 2.87880 D40 0.00004 -0.00006 0.00000 -0.00197 -0.00197 -0.00193 D41 -0.00081 0.00009 0.00000 0.00966 0.00966 0.00885 D42 2.07529 0.00004 0.00000 0.00752 0.00751 2.08280 D43 -2.17713 0.00010 0.00000 0.00588 0.00589 -2.17124 D44 -2.07499 0.00003 0.00000 0.00924 0.00923 -2.06575 D45 0.00111 -0.00002 0.00000 0.00709 0.00709 0.00820 D46 2.03188 0.00004 0.00000 0.00546 0.00547 2.03735 D47 2.17653 0.00004 0.00000 0.01019 0.01018 2.18671 D48 -2.03056 -0.00001 0.00000 0.00805 0.00804 -2.02252 D49 0.00021 0.00004 0.00000 0.00641 0.00642 0.00663 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.051750 0.001800 NO RMS Displacement 0.010498 0.001200 NO Predicted change in Energy=-7.730010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010354 0.001782 -0.002725 2 6 0 -0.037228 0.014152 2.723671 3 1 0 0.128668 0.013541 3.798069 4 1 0 0.158148 -0.004905 -1.077010 5 8 0 3.071992 0.960974 -0.884855 6 6 0 2.041443 -0.626900 2.051901 7 1 0 1.977226 -1.496908 2.691231 8 6 0 2.022639 -0.614977 0.654887 9 1 0 1.974143 -1.481475 0.007871 10 8 0 3.073173 1.332657 1.359536 11 6 0 2.772536 0.575783 2.500357 12 6 0 2.770392 0.585258 0.215928 13 8 0 3.120492 0.922266 3.597630 14 6 0 -0.116612 1.233090 2.055234 15 1 0 0.055754 2.161120 2.593762 16 6 0 -0.106815 1.228443 0.655318 17 1 0 0.071295 2.153066 0.112952 18 6 0 -0.714956 -1.207245 0.581294 19 1 0 -1.748811 -1.186340 0.212719 20 1 0 -0.278894 -2.133264 0.191707 21 6 0 -0.723527 -1.202541 2.140202 22 1 0 -1.762385 -1.187937 2.495961 23 1 0 -0.286223 -2.122179 2.542874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726557 0.000000 3 H 3.803354 1.087130 0.000000 4 H 1.087440 3.805747 4.875203 0.000000 5 O 3.346499 4.856457 5.611645 3.075765 0.000000 6 C 2.970959 2.276641 2.667953 3.704559 3.493981 7 H 3.667962 2.518408 2.631295 4.442382 4.475275 8 C 2.223939 2.986423 3.723137 2.616865 2.440403 9 H 2.477577 3.695684 4.472857 2.579741 2.822728 10 O 3.624241 3.643338 4.044332 4.027803 2.274959 11 C 3.786736 2.874033 2.998367 4.468756 3.420191 12 C 2.849702 3.807580 4.487460 2.973853 1.201602 13 O 4.859223 3.399951 3.133204 5.611363 4.482914 14 C 2.400543 1.392451 2.141247 3.379212 4.345729 15 H 3.377700 2.152904 2.463284 4.263416 4.758026 16 C 1.395358 2.399465 3.377621 2.142969 3.542384 17 H 2.155939 3.376771 4.261566 2.465845 3.379479 18 C 1.516340 2.557519 3.542549 2.226636 4.603449 19 H 2.116667 3.267350 4.221300 2.587601 5.390340 20 H 2.160634 3.328760 4.216720 2.516061 4.686335 21 C 2.559521 1.513864 2.225672 3.544311 5.313918 22 H 3.275436 2.114956 2.591354 4.225416 6.278450 23 H 3.326768 2.158378 2.511762 4.217093 5.703750 6 7 8 9 10 6 C 0.000000 7 H 1.081565 0.000000 8 C 1.397191 2.219586 0.000000 9 H 2.216503 2.683406 1.082498 0.000000 10 O 2.320280 3.313752 2.322376 3.309714 0.000000 11 C 1.477178 2.228228 2.320779 3.328998 1.401683 12 C 2.317647 3.330414 1.480670 2.224564 1.399329 13 O 2.439988 2.825070 3.496875 4.469727 2.275901 14 C 2.848995 3.498792 3.154793 3.991468 3.266288 15 H 3.465491 4.133126 3.915940 4.861640 3.363701 16 C 3.163503 3.989450 2.816518 3.477533 3.258698 17 H 3.920359 4.858231 3.429795 4.103872 3.352360 18 C 3.177612 3.432722 2.801896 2.763199 4.626736 19 H 4.249892 4.485848 3.840026 3.740247 5.559862 20 H 3.333679 3.426755 2.795852 2.352615 4.961127 21 C 2.825636 2.772066 3.176920 3.449936 4.631587 22 H 3.870537 3.757431 4.247852 4.498710 5.570232 23 H 2.809795 2.352908 3.341706 3.456298 4.962028 11 12 13 14 15 11 C 0.000000 12 C 2.284450 0.000000 13 O 1.202137 3.416439 0.000000 14 C 2.996224 3.483895 3.599228 0.000000 15 H 3.146890 3.937854 3.454725 1.086721 0.000000 16 C 3.481493 2.980784 4.377951 1.399958 2.157285 17 H 3.935000 3.123100 4.791185 2.157342 2.480871 18 C 4.361718 3.936269 5.323886 2.913031 3.998738 19 H 5.364787 4.854046 6.293962 3.451460 4.486793 20 H 4.688286 4.085229 5.700211 3.851157 4.931895 21 C 3.938858 4.371101 4.627676 2.511547 3.482415 22 H 4.865823 5.374834 5.432230 2.960437 3.812005 23 H 4.078825 4.699765 4.689016 3.394760 4.297231 16 17 18 19 20 16 C 0.000000 17 H 1.086651 0.000000 18 C 2.511552 3.482704 0.000000 19 H 2.953510 3.804520 1.097789 0.000000 20 H 3.397885 4.301332 1.095189 1.748646 0.000000 21 C 2.914601 4.000198 1.558938 2.183269 2.204671 22 H 3.459447 4.494822 2.182528 2.283284 2.898961 23 H 3.849899 4.930523 2.206515 2.905956 2.351204 21 22 23 21 C 0.000000 22 H 1.098182 0.000000 23 H 1.095040 1.747587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295108 1.360823 0.270375 2 6 0 -1.311847 -1.365318 0.314923 3 1 0 -1.156418 -2.439993 0.262301 4 1 0 -1.142396 2.434696 0.192908 5 8 0 1.922530 2.245183 0.017843 6 6 0 0.383041 -0.702848 -1.053134 7 1 0 0.003397 -1.349331 -1.832693 8 6 0 0.368074 0.694249 -1.046975 9 1 0 0.002601 1.334065 -1.839986 10 8 0 2.063714 0.003991 0.381932 11 6 0 1.506706 -1.142572 -0.201033 12 6 0 1.505125 1.141856 -0.210826 13 8 0 1.959387 -2.237551 0.002025 14 6 0 -0.937056 -0.686534 1.471515 15 1 0 -0.433900 -1.217582 2.275122 16 6 0 -0.931552 0.713273 1.451701 17 1 0 -0.425771 1.263040 2.240849 18 6 0 -2.395095 0.768006 -0.588627 19 1 0 -3.348880 1.138683 -0.191093 20 1 0 -2.331758 1.148995 -1.613457 21 6 0 -2.399224 -0.790788 -0.567863 22 1 0 -3.359006 -1.144463 -0.168193 23 1 0 -2.331311 -1.201978 -1.580495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259813 0.8491531 0.6475052 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 813.8944622839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.683313586 A.U. after 13 cycles Convg = 0.3746D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001240002 -0.000453789 0.000783177 2 6 0.001421987 -0.000670201 0.000128574 3 1 -0.000082220 -0.000112142 0.000251606 4 1 -0.000142656 -0.000001489 -0.000055869 5 8 0.001268141 -0.000625760 -0.000025973 6 6 -0.004107863 0.000869946 0.000748553 7 1 0.000489744 0.000131207 0.000121487 8 6 0.000133873 -0.000780705 -0.000957669 9 1 0.000358333 -0.000021605 0.000442950 10 8 0.000127021 -0.000189303 -0.000236942 11 6 0.004424788 -0.002139648 -0.000058154 12 6 -0.003098444 0.002604792 -0.000051917 13 8 -0.001988154 0.000708904 -0.000232685 14 6 0.000529192 0.000694589 -0.000046195 15 1 -0.000267485 0.000085163 -0.000001723 16 6 0.000100153 0.000068633 -0.000396154 17 1 -0.000240593 0.000002210 -0.000048262 18 6 -0.000066830 -0.000030619 0.000151678 19 1 0.000008461 -0.000016296 -0.000004119 20 1 0.000134191 0.000107497 -0.000086620 21 6 -0.000462827 -0.000295922 -0.000423571 22 1 0.000057420 0.000029665 0.000063571 23 1 0.000163768 0.000034874 -0.000065744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424788 RMS 0.001036389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001506316 RMS 0.000361378 Search for a saddle point. Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Eigenvalues --- -0.01776 0.00079 0.00615 0.01251 0.01408 Eigenvalues --- 0.01430 0.01478 0.01600 0.01812 0.01906 Eigenvalues --- 0.02037 0.02101 0.02155 0.02193 0.02250 Eigenvalues --- 0.02433 0.03039 0.03313 0.04113 0.05016 Eigenvalues --- 0.05409 0.05761 0.07583 0.09214 0.09375 Eigenvalues --- 0.09470 0.10792 0.11909 0.12316 0.14227 Eigenvalues --- 0.14482 0.15395 0.15636 0.15873 0.19146 Eigenvalues --- 0.19232 0.21680 0.24200 0.25003 0.25027 Eigenvalues --- 0.25397 0.25413 0.27800 0.30344 0.31103 Eigenvalues --- 0.32138 0.33716 0.33902 0.33925 0.33927 Eigenvalues --- 0.33991 0.34481 0.35200 0.35203 0.35827 Eigenvalues --- 0.38357 0.38976 0.40571 0.43925 0.44499 Eigenvalues --- 0.45399 1.04053 1.041191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00809 0.32465 0.08784 0.10711 -0.08145 R6 R7 R8 R9 R10 1 -0.01964 -0.00074 0.38164 0.12245 0.16613 R11 R12 R13 R14 R15 1 -0.06936 -0.00929 0.28960 0.19558 0.00290 R16 R17 R18 R19 R20 1 -0.00916 -0.09108 -0.01364 0.16074 0.14344 R21 R22 R23 R24 R25 1 0.02207 -0.07585 -0.01213 -0.00991 0.13508 R26 R27 R28 R29 R30 1 0.12498 -0.00129 -0.06235 0.00750 -0.00371 R31 R32 R33 R34 R35 1 -0.00196 0.00085 0.06909 0.00045 0.00156 R36 R37 R38 R39 A1 1 -0.00013 0.00481 0.00016 0.00151 0.01964 A2 A3 A4 A5 A6 1 0.00920 0.04578 0.02032 0.01069 0.04395 A7 A8 A9 A10 A11 1 0.04851 0.03040 0.01164 0.04626 0.01747 A12 A13 A14 A15 A16 1 0.03673 -0.01579 -0.00203 0.00450 -0.00158 A17 A18 A19 A20 A21 1 0.00341 0.00143 -0.00306 0.00139 0.01767 A22 A23 A24 A25 A26 1 -0.01970 0.01682 -0.00039 -0.02019 -0.00883 A27 A28 A29 A30 A31 1 0.00465 0.01764 -0.00682 -0.01121 0.00221 A32 A33 A34 A35 A36 1 0.01401 -0.00836 0.00949 -0.00764 -0.00142 A37 D1 D2 D3 D4 1 -0.00819 0.04986 0.03085 -0.12546 -0.14447 D5 D6 D7 D8 D9 1 -0.06014 -0.07075 -0.05097 0.11382 0.10321 D10 D11 D12 D13 D14 1 0.12299 -0.03444 -0.04012 0.15411 0.14843 D15 D16 D17 D18 D19 1 0.05110 0.05771 0.06720 -0.13555 -0.12894 D20 D21 D22 D23 D24 1 -0.11944 -0.02108 -0.22938 0.19229 -0.01601 D25 D26 D27 D28 D29 1 0.19333 0.15529 -0.01000 -0.04804 -0.01466 D30 D31 D32 D33 D34 1 0.03635 -0.21040 -0.15939 0.03602 0.06992 D35 D36 D37 D38 D39 1 -0.00104 -0.04664 -0.01277 0.00317 -0.01526 D40 D41 D42 D43 D44 1 0.00067 0.00182 -0.00496 -0.02041 0.00929 D45 D46 D47 D48 D49 1 0.00250 -0.01295 0.02311 0.01632 0.00087 RFO step: Lambda0=5.518239006D-05 Lambda=-2.79078699D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637639 RMS(Int)= 0.00008531 Iteration 2 RMS(Cart)= 0.00006494 RMS(Int)= 0.00005606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05496 0.00021 0.00000 -0.00024 -0.00025 2.05472 R2 4.20264 -0.00047 0.00000 0.00690 0.00690 4.20953 R3 4.68194 0.00005 0.00000 -0.00149 -0.00149 4.68045 R4 5.38516 -0.00028 0.00000 -0.00570 -0.00571 5.37944 R5 2.63685 0.00016 0.00000 -0.00337 -0.00337 2.63348 R6 2.86547 -0.00010 0.00000 -0.00136 -0.00137 2.86410 R7 2.05438 0.00022 0.00000 0.00095 0.00096 2.05534 R8 4.30223 -0.00061 0.00000 0.02385 0.02386 4.32609 R9 4.75910 -0.00045 0.00000 0.00534 0.00535 4.76445 R10 5.43114 0.00003 0.00000 0.02180 0.02181 5.45294 R11 2.63135 0.00084 0.00000 -0.00132 -0.00132 2.63003 R12 2.86079 0.00069 0.00000 0.00179 0.00180 2.86259 R13 5.04170 0.00002 0.00000 0.03205 0.03204 5.07374 R14 4.94516 -0.00032 0.00000 0.00640 0.00640 4.95156 R15 2.27070 0.00015 0.00000 0.00025 0.00025 2.27095 R16 2.04386 0.00014 0.00000 -0.00003 -0.00003 2.04383 R17 2.64031 0.00031 0.00000 -0.00352 -0.00354 2.63676 R18 2.79146 0.00000 0.00000 -0.00081 -0.00082 2.79064 R19 5.38382 -0.00014 0.00000 0.00519 0.00519 5.38901 R20 5.33968 -0.00042 0.00000 0.00207 0.00207 5.34175 R21 5.30974 -0.00012 0.00000 -0.00406 -0.00406 5.30568 R22 5.23845 -0.00007 0.00000 -0.01623 -0.01626 5.22219 R23 2.04562 -0.00033 0.00000 -0.00141 -0.00142 2.04421 R24 2.79806 0.00074 0.00000 0.00185 0.00184 2.79990 R25 5.32245 -0.00012 0.00000 0.00438 0.00437 5.32682 R26 5.29482 -0.00008 0.00000 0.00270 0.00270 5.29752 R27 5.28339 -0.00009 0.00000 -0.00657 -0.00657 5.27683 R28 5.22169 0.00031 0.00000 -0.00188 -0.00188 5.21981 R29 2.64880 0.00021 0.00000 0.00120 0.00123 2.65002 R30 2.64435 -0.00036 0.00000 -0.00144 -0.00143 2.64292 R31 2.27171 -0.00059 0.00000 -0.00061 -0.00061 2.27110 R32 2.05360 0.00003 0.00000 0.00015 0.00015 2.05376 R33 2.64554 0.00029 0.00000 0.00378 0.00378 2.64932 R34 2.05347 -0.00001 0.00000 0.00002 0.00002 2.05349 R35 2.07452 0.00000 0.00000 0.00006 0.00006 2.07458 R36 2.06961 0.00000 0.00000 -0.00002 -0.00002 2.06959 R37 2.94597 -0.00019 0.00000 -0.00062 -0.00062 2.94534 R38 2.07526 -0.00003 0.00000 -0.00007 -0.00007 2.07519 R39 2.06933 0.00003 0.00000 0.00020 0.00020 2.06952 A1 2.07374 -0.00010 0.00000 -0.00046 -0.00046 2.07328 A2 2.03487 -0.00020 0.00000 -0.00161 -0.00160 2.03326 A3 2.07965 0.00018 0.00000 0.00235 0.00234 2.08199 A4 2.07557 0.00017 0.00000 0.00186 0.00185 2.07742 A5 2.03715 -0.00010 0.00000 -0.00014 -0.00016 2.03699 A6 2.08597 -0.00011 0.00000 0.00260 0.00256 2.08853 A7 2.21069 0.00043 0.00000 0.00372 0.00371 2.21440 A8 2.10000 -0.00048 0.00000 -0.00137 -0.00141 2.09859 A9 1.87891 -0.00028 0.00000 -0.00065 -0.00061 1.87831 A10 2.20359 -0.00043 0.00000 0.00146 0.00140 2.20499 A11 1.87187 0.00009 0.00000 0.00147 0.00146 1.87332 A12 2.08781 0.00046 0.00000 0.00467 0.00463 2.09243 A13 1.90746 0.00007 0.00000 -0.00089 -0.00074 1.90672 A14 1.87412 0.00025 0.00000 0.00106 0.00089 1.87502 A15 2.28501 -0.00028 0.00000 0.00009 -0.00021 2.28481 A16 2.12373 0.00007 0.00000 -0.00016 -0.00046 2.12327 A17 2.28075 0.00011 0.00000 0.00041 0.00016 2.28091 A18 2.12630 0.00004 0.00000 0.00068 0.00043 2.12672 A19 1.87543 -0.00009 0.00000 0.00028 0.00012 1.87555 A20 2.09512 0.00018 0.00000 0.00145 0.00144 2.09657 A21 2.06772 -0.00021 0.00000 0.00115 0.00113 2.06885 A22 2.09124 0.00007 0.00000 -0.00055 -0.00056 2.09068 A23 2.06574 -0.00002 0.00000 0.00099 0.00098 2.06672 A24 2.09591 0.00000 0.00000 0.00001 0.00001 2.09592 A25 2.09142 0.00005 0.00000 -0.00061 -0.00060 2.09082 A26 1.86828 -0.00008 0.00000 -0.00073 -0.00073 1.86755 A27 1.93066 -0.00009 0.00000 -0.00057 -0.00057 1.93009 A28 1.96632 0.00013 0.00000 0.00137 0.00136 1.96768 A29 1.84589 0.00001 0.00000 -0.00039 -0.00039 1.84551 A30 1.90763 -0.00007 0.00000 -0.00073 -0.00073 1.90690 A31 1.93956 0.00008 0.00000 0.00086 0.00086 1.94042 A32 1.96637 -0.00004 0.00000 0.00128 0.00128 1.96765 A33 1.86848 0.00002 0.00000 -0.00033 -0.00032 1.86816 A34 1.93071 -0.00002 0.00000 0.00036 0.00035 1.93107 A35 1.90624 0.00012 0.00000 0.00065 0.00065 1.90689 A36 1.94227 -0.00007 0.00000 -0.00141 -0.00140 1.94086 A37 1.84400 0.00001 0.00000 -0.00062 -0.00062 1.84338 D1 -2.97255 -0.00019 0.00000 -0.00280 -0.00280 -2.97535 D2 -0.09250 -0.00004 0.00000 -0.00122 -0.00123 -0.09373 D3 0.63840 0.00013 0.00000 -0.00301 -0.00301 0.63539 D4 -2.76474 0.00028 0.00000 -0.00144 -0.00144 -2.76618 D5 -1.19116 0.00017 0.00000 0.00537 0.00537 -1.18579 D6 0.81189 0.00009 0.00000 0.00422 0.00422 0.81610 D7 2.99461 0.00023 0.00000 0.00594 0.00594 3.00055 D8 1.49130 -0.00013 0.00000 0.00585 0.00585 1.49715 D9 -2.78884 -0.00020 0.00000 0.00470 0.00470 -2.78414 D10 -0.60612 -0.00006 0.00000 0.00642 0.00642 -0.59970 D11 0.07471 -0.00006 0.00000 -0.00506 -0.00507 0.06964 D12 2.95907 0.00016 0.00000 0.00376 0.00376 2.96283 D13 2.77254 -0.00017 0.00000 0.00561 0.00560 2.77814 D14 -0.62628 0.00005 0.00000 0.01443 0.01443 -0.61185 D15 -2.98513 0.00008 0.00000 0.00107 0.00106 -2.98407 D16 1.20220 -0.00005 0.00000 -0.00029 -0.00030 1.20191 D17 -0.79874 -0.00006 0.00000 0.00045 0.00044 -0.79830 D18 0.59070 0.00012 0.00000 -0.00985 -0.00985 0.58085 D19 -1.50515 -0.00001 0.00000 -0.01120 -0.01120 -1.51636 D20 2.77709 -0.00002 0.00000 -0.01046 -0.01047 2.76662 D21 -0.03843 0.00035 0.00000 -0.00263 -0.00263 -0.04106 D22 -2.66357 -0.00006 0.00000 -0.01911 -0.01911 -2.68267 D23 2.64612 -0.00059 0.00000 0.00066 0.00067 2.64679 D24 0.02099 -0.00100 0.00000 -0.01582 -0.01581 0.00518 D25 2.80436 0.00024 0.00000 0.01502 0.01501 2.81937 D26 -0.30971 -0.00151 0.00000 -0.02725 -0.02725 -0.33696 D27 0.08531 0.00083 0.00000 0.01040 0.01039 0.09570 D28 -3.02876 -0.00091 0.00000 -0.03186 -0.03187 -3.06062 D29 3.06197 -0.00071 0.00000 -0.02356 -0.02353 3.03844 D30 -0.12042 0.00081 0.00000 0.01580 0.01581 -0.10460 D31 0.39619 -0.00078 0.00000 -0.03769 -0.03770 0.35850 D32 -2.78620 0.00074 0.00000 0.00167 0.00165 -2.78455 D33 -0.16367 -0.00036 0.00000 -0.00026 -0.00026 -0.16393 D34 2.95349 0.00119 0.00000 0.03727 0.03726 2.99075 D35 -3.00136 0.00106 0.00000 0.02552 0.02554 -2.97582 D36 0.17665 -0.00030 0.00000 -0.00960 -0.00958 0.16706 D37 -0.00615 -0.00007 0.00000 -0.00718 -0.00719 -0.01334 D38 -2.88688 -0.00021 0.00000 -0.00885 -0.00885 -2.89573 D39 2.87880 0.00018 0.00000 0.00192 0.00191 2.88072 D40 -0.00193 0.00003 0.00000 0.00025 0.00025 -0.00168 D41 0.00885 -0.00015 0.00000 -0.00031 -0.00032 0.00853 D42 2.08280 -0.00008 0.00000 0.00052 0.00052 2.08332 D43 -2.17124 -0.00004 0.00000 -0.00067 -0.00067 -2.17191 D44 -2.06575 -0.00008 0.00000 0.00023 0.00022 -2.06553 D45 0.00820 -0.00001 0.00000 0.00106 0.00106 0.00926 D46 2.03735 0.00003 0.00000 -0.00013 -0.00012 2.03722 D47 2.18671 -0.00010 0.00000 0.00064 0.00064 2.18735 D48 -2.02252 -0.00003 0.00000 0.00147 0.00147 -2.02105 D49 0.00663 0.00001 0.00000 0.00029 0.00029 0.00691 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.031537 0.001800 NO RMS Displacement 0.006383 0.001200 NO Predicted change in Energy=-1.129854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011756 0.001847 -0.001066 2 6 0 -0.042985 0.018377 2.728701 3 1 0 0.121002 0.017790 3.803905 4 1 0 0.152295 -0.005655 -1.075903 5 8 0 3.082634 0.963067 -0.884669 6 6 0 2.043081 -0.631091 2.045132 7 1 0 1.969538 -1.499691 2.685348 8 6 0 2.027163 -0.615472 0.649994 9 1 0 1.974003 -1.478440 -0.000111 10 8 0 3.076736 1.331090 1.360019 11 6 0 2.780728 0.565703 2.497163 12 6 0 2.764509 0.593320 0.213625 13 8 0 3.103803 0.921677 3.598642 14 6 0 -0.113090 1.235249 2.056925 15 1 0 0.059559 2.164855 2.592799 16 6 0 -0.105521 1.227745 0.655008 17 1 0 0.071363 2.151673 0.111039 18 6 0 -0.712041 -1.208012 0.584542 19 1 0 -1.745519 -1.191027 0.214617 20 1 0 -0.272580 -2.132848 0.195997 21 6 0 -0.723753 -1.201577 2.143093 22 1 0 -1.763111 -1.191201 2.497419 23 1 0 -0.283959 -2.119919 2.546293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729996 0.000000 3 H 3.807320 1.087638 0.000000 4 H 1.087310 3.809688 4.879965 0.000000 5 O 3.358563 4.870151 5.625615 3.092228 0.000000 6 C 2.968146 2.289267 2.684905 3.702309 3.493672 7 H 3.660186 2.521241 2.640266 4.436386 4.477631 8 C 2.227589 3.001383 3.739201 2.620253 2.441515 9 H 2.476790 3.708789 4.488079 2.577798 2.823555 10 O 3.627426 3.650913 4.053850 4.033975 2.274665 11 C 3.789070 2.885573 3.013624 4.472349 3.418455 12 C 2.846679 3.812898 4.495495 2.974107 1.201735 13 O 4.848783 3.387481 3.123499 5.605596 4.483552 14 C 2.401432 1.391752 2.142182 3.380071 4.351978 15 H 3.378139 2.153219 2.465855 4.263694 4.761939 16 C 1.393576 2.401392 3.380955 2.140981 3.550351 17 H 2.154352 3.378784 4.265347 2.463624 3.387030 18 C 1.515617 2.559118 3.544129 2.224818 4.612128 19 H 2.115514 3.268317 4.222337 2.583070 5.399964 20 H 2.159580 3.330926 4.218667 2.514598 4.691481 21 C 2.559803 1.514816 2.226828 3.543956 5.323684 22 H 3.276131 2.115515 2.591997 4.224089 6.289724 23 H 3.326412 2.159548 2.513042 4.216720 5.710538 6 7 8 9 10 6 C 0.000000 7 H 1.081551 0.000000 8 C 1.395315 2.219871 0.000000 9 H 2.214902 2.685547 1.081748 0.000000 10 O 2.321201 3.315977 2.322680 3.310504 0.000000 11 C 1.476743 2.226948 2.318419 3.326515 1.402331 12 C 2.318201 3.334980 1.481646 2.227728 1.398575 13 O 2.439183 2.825542 3.495211 4.470798 2.275914 14 C 2.851742 3.494588 3.159953 3.993928 3.266474 15 H 3.471543 4.133459 3.921247 4.864348 3.364263 16 C 3.162942 3.983347 2.818833 3.475204 3.261055 17 H 3.920735 4.854132 3.431140 4.100015 3.356423 18 C 3.171255 3.418966 2.803325 2.762206 4.626363 19 H 4.244738 4.472295 3.841087 3.736784 5.561219 20 H 3.322177 3.409523 2.792376 2.348157 4.956988 21 C 2.826733 2.763462 3.184400 3.456568 4.633716 22 H 3.873678 3.750087 4.255658 4.504018 5.574921 23 H 2.807648 2.341424 3.346729 3.463243 4.960945 11 12 13 14 15 11 C 0.000000 12 C 2.283762 0.000000 13 O 1.201812 3.417789 0.000000 14 C 3.002713 3.477126 3.581009 0.000000 15 H 3.157720 3.930261 3.438697 1.086801 0.000000 16 C 3.487444 2.972270 4.365595 1.401957 2.158809 17 H 3.943292 3.113202 4.782464 2.158780 2.481823 18 C 4.359315 3.933037 5.308582 2.914820 4.000587 19 H 5.364981 4.850180 6.279416 3.456260 4.491770 20 H 4.679769 4.081203 5.684020 3.851307 4.932061 21 C 3.940816 4.371782 4.612701 2.513654 3.485495 22 H 4.871672 5.375832 5.418837 2.967197 3.820253 23 H 4.075204 4.700655 4.672866 3.394970 4.298774 16 17 18 19 20 16 C 0.000000 17 H 1.086662 0.000000 18 C 2.511124 3.482156 0.000000 19 H 2.955334 3.805973 1.097820 0.000000 20 H 3.395908 4.299144 1.095178 1.748405 0.000000 21 C 2.915170 4.000718 1.558609 2.182461 2.204995 22 H 3.463146 4.498323 2.182689 2.282870 2.899125 23 H 3.849110 4.929829 2.205288 2.904429 2.350358 21 22 23 21 C 0.000000 22 H 1.098144 0.000000 23 H 1.095143 1.747226 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286789 -1.368059 0.273123 2 6 0 1.325848 1.361277 0.318675 3 1 0 1.179979 2.437754 0.265043 4 1 0 1.130711 -2.441506 0.198329 5 8 0 -1.949178 -2.230854 0.020048 6 6 0 -0.377900 0.697166 -1.058621 7 1 0 0.014433 1.340400 -1.834557 8 6 0 -0.377101 -0.698107 -1.047781 9 1 0 -0.013412 -1.345002 -1.834822 10 8 0 -2.066101 0.012157 0.379681 11 6 0 -1.502087 1.150083 -0.214914 12 6 0 -1.510677 -1.133607 -0.198887 13 8 0 -1.927120 2.252617 0.004442 14 6 0 0.938476 0.683877 1.471085 15 1 0 0.438476 1.217224 2.275247 16 6 0 0.925926 -0.717890 1.451729 17 1 0 0.417705 -1.264285 2.241664 18 6 0 2.387190 -0.783026 -0.589401 19 1 0 3.339422 -1.161286 -0.195218 20 1 0 2.317309 -1.164165 -1.613737 21 6 0 2.404910 0.775342 -0.568440 22 1 0 3.369322 1.121282 -0.173277 23 1 0 2.337002 1.185889 -1.581445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249072 0.8491185 0.6475120 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 813.7406122005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.683362444 A.U. after 17 cycles Convg = 0.2741D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152973 -0.000230776 0.000046143 2 6 0.000922592 -0.000164244 -0.000584771 3 1 0.000135465 -0.000059648 -0.000164719 4 1 -0.000012358 -0.000006346 -0.000189040 5 8 -0.000698827 0.000137329 0.000006908 6 6 -0.001190532 0.000024026 0.000702934 7 1 0.000603943 -0.000033179 -0.000212473 8 6 -0.000846776 0.000340252 -0.000368859 9 1 0.000281927 -0.000106473 -0.000143547 10 8 -0.000059572 -0.000463740 -0.000176650 11 6 -0.000733162 0.000949237 0.000439144 12 6 0.001628857 -0.000503118 0.000238682 13 8 0.000323733 -0.000163721 -0.000029966 14 6 -0.000192730 -0.000120258 -0.000076773 15 1 -0.000082841 -0.000100093 0.000016294 16 6 0.000141754 0.000422496 0.000373664 17 1 -0.000076200 0.000002965 -0.000010167 18 6 -0.000302637 -0.000134906 0.000247202 19 1 0.000010584 -0.000024880 -0.000063789 20 1 0.000076077 0.000026289 0.000007578 21 6 -0.000226960 -0.000006978 -0.000154606 22 1 -0.000001429 0.000052675 0.000029512 23 1 0.000146118 0.000163092 0.000067299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628857 RMS 0.000399349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000489884 RMS 0.000153784 Search for a saddle point. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Eigenvalues --- -0.01426 0.00160 0.00614 0.01250 0.01384 Eigenvalues --- 0.01411 0.01462 0.01584 0.01821 0.01913 Eigenvalues --- 0.02035 0.02096 0.02151 0.02194 0.02254 Eigenvalues --- 0.02432 0.03041 0.03330 0.04632 0.05057 Eigenvalues --- 0.05405 0.05755 0.07598 0.09238 0.09389 Eigenvalues --- 0.09486 0.10814 0.12077 0.12343 0.14252 Eigenvalues --- 0.14538 0.15417 0.15654 0.15916 0.19156 Eigenvalues --- 0.19270 0.21694 0.24210 0.25020 0.25052 Eigenvalues --- 0.25419 0.25544 0.27834 0.30368 0.31117 Eigenvalues --- 0.32149 0.33730 0.33913 0.33927 0.33932 Eigenvalues --- 0.34012 0.34506 0.35200 0.35203 0.35850 Eigenvalues --- 0.38377 0.39059 0.40596 0.43934 0.44512 Eigenvalues --- 0.45413 1.04055 1.041481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00430 0.36623 0.11903 0.15219 -0.07841 R6 R7 R8 R9 R10 1 -0.01440 0.00073 0.35416 0.11963 0.16073 R11 R12 R13 R14 R15 1 -0.07313 -0.01186 0.24358 0.24039 0.00207 R16 R17 R18 R19 R20 1 -0.01217 -0.08750 -0.00384 0.15097 0.13804 R21 R22 R23 R24 R25 1 -0.00368 -0.04967 -0.00923 -0.01609 0.15985 R26 R27 R28 R29 R30 1 0.13463 -0.00884 -0.07108 0.00466 -0.00430 R31 R32 R33 R34 R35 1 -0.00200 -0.00096 0.06661 0.00043 0.00210 R36 R37 R38 R39 A1 1 -0.00010 0.00071 0.00032 0.00069 0.02209 A2 A3 A4 A5 A6 1 0.01017 0.04982 0.01864 0.00661 0.04615 A7 A8 A9 A10 A11 1 0.03928 0.02926 0.01423 0.05419 0.01584 A12 A13 A14 A15 A16 1 0.02607 -0.00885 -0.00894 0.00640 0.00264 A17 A18 A19 A20 A21 1 -0.00262 0.00507 -0.00245 -0.00140 0.01688 A22 A23 A24 A25 A26 1 -0.01800 0.01538 0.00263 -0.01931 -0.00775 A27 A28 A29 A30 A31 1 0.00278 0.01559 -0.00775 -0.00453 -0.00034 A32 A33 A34 A35 A36 1 0.01407 -0.01011 0.00189 -0.00403 0.00252 A37 D1 D2 D3 D4 1 -0.00636 0.05108 0.04266 -0.14229 -0.15070 D5 D6 D7 D8 D9 1 -0.06320 -0.07525 -0.06177 0.12865 0.11660 D10 D11 D12 D13 D14 1 0.13008 -0.03117 -0.04510 0.15291 0.13899 D15 D16 D17 D18 D19 1 0.04733 0.05060 0.06278 -0.13522 -0.13195 D20 D21 D22 D23 D24 1 -0.11977 0.01072 -0.19221 0.20887 0.00594 D25 D26 D27 D28 D29 1 0.15023 0.15841 -0.03573 -0.02754 0.02804 D30 D31 D32 D33 D34 1 0.02544 -0.16916 -0.17176 0.05470 0.04738 D35 D36 D37 D38 D39 1 -0.05294 -0.05061 0.00417 0.00922 -0.00731 D40 D41 D42 D43 D44 1 -0.00225 0.00261 -0.00391 -0.01264 0.00555 D45 D46 D47 D48 D49 1 -0.00096 -0.00970 0.01795 0.01143 0.00270 RFO step: Lambda0=3.010753800D-05 Lambda=-9.16101402D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01450537 RMS(Int)= 0.00012812 Iteration 2 RMS(Cart)= 0.00013308 RMS(Int)= 0.00004961 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05472 0.00017 0.00000 -0.00022 -0.00022 2.05450 R2 4.20953 -0.00014 0.00000 0.08084 0.08073 4.29026 R3 4.68045 -0.00002 0.00000 0.05673 0.05679 4.73724 R4 5.37944 0.00011 0.00000 0.04687 0.04695 5.42640 R5 2.63348 0.00032 0.00000 -0.00664 -0.00664 2.62684 R6 2.86410 0.00022 0.00000 -0.00195 -0.00192 2.86218 R7 2.05534 0.00009 0.00000 0.00006 0.00007 2.05541 R8 4.32609 -0.00036 0.00000 -0.04695 -0.04699 4.27910 R9 4.76445 0.00000 0.00000 -0.03867 -0.03864 4.72581 R10 5.45294 -0.00004 0.00000 -0.03177 -0.03171 5.42123 R11 2.63003 -0.00016 0.00000 -0.00133 -0.00133 2.62870 R12 2.86259 -0.00008 0.00000 0.00056 0.00057 2.86316 R13 5.07374 -0.00043 0.00000 -0.05590 -0.05592 5.01782 R14 4.95156 0.00003 0.00000 0.07223 0.07223 5.02380 R15 2.27095 -0.00015 0.00000 0.00033 0.00033 2.27128 R16 2.04383 -0.00017 0.00000 -0.00028 -0.00030 2.04354 R17 2.63676 0.00028 0.00000 -0.00430 -0.00430 2.63246 R18 2.79064 0.00032 0.00000 0.00480 0.00475 2.79540 R19 5.38901 -0.00012 0.00000 -0.02656 -0.02655 5.36246 R20 5.34175 -0.00007 0.00000 -0.01799 -0.01809 5.32366 R21 5.30568 -0.00016 0.00000 -0.01793 -0.01790 5.28778 R22 5.22219 0.00022 0.00000 -0.00271 -0.00266 5.21953 R23 2.04421 0.00016 0.00000 -0.00074 -0.00078 2.04343 R24 2.79990 -0.00018 0.00000 -0.00621 -0.00624 2.79366 R25 5.32682 0.00011 0.00000 0.04258 0.04258 5.36941 R26 5.29752 -0.00005 0.00000 0.03046 0.03033 5.32785 R27 5.27683 -0.00002 0.00000 0.01468 0.01474 5.29156 R28 5.21981 0.00005 0.00000 0.00240 0.00244 5.22225 R29 2.65002 -0.00006 0.00000 -0.00364 -0.00366 2.64636 R30 2.64292 -0.00013 0.00000 0.00369 0.00367 2.64660 R31 2.27110 0.00001 0.00000 -0.00029 -0.00029 2.27081 R32 2.05376 -0.00009 0.00000 -0.00021 -0.00021 2.05355 R33 2.64932 -0.00025 0.00000 0.00296 0.00297 2.65229 R34 2.05349 0.00000 0.00000 0.00010 0.00010 2.05359 R35 2.07458 0.00002 0.00000 0.00054 0.00054 2.07512 R36 2.06959 0.00000 0.00000 -0.00015 -0.00016 2.06943 R37 2.94534 -0.00014 0.00000 -0.00002 0.00000 2.94534 R38 2.07519 0.00001 0.00000 -0.00036 -0.00036 2.07483 R39 2.06952 -0.00003 0.00000 0.00015 0.00015 2.06967 A1 2.07328 0.00002 0.00000 0.00394 0.00378 2.07706 A2 2.03326 -0.00001 0.00000 0.00295 0.00278 2.03604 A3 2.08199 -0.00002 0.00000 0.00616 0.00603 2.08802 A4 2.07742 -0.00007 0.00000 -0.00136 -0.00137 2.07606 A5 2.03699 -0.00009 0.00000 -0.00134 -0.00134 2.03565 A6 2.08853 0.00009 0.00000 -0.00119 -0.00124 2.08729 A7 2.21440 -0.00018 0.00000 -0.00393 -0.00403 2.21037 A8 2.09859 0.00005 0.00000 -0.00157 -0.00163 2.09696 A9 1.87831 0.00009 0.00000 -0.00192 -0.00188 1.87642 A10 2.20499 0.00019 0.00000 0.00738 0.00718 2.21218 A11 1.87332 -0.00012 0.00000 0.00371 0.00366 1.87699 A12 2.09243 -0.00019 0.00000 0.00352 0.00330 2.09574 A13 1.90672 0.00026 0.00000 0.00000 -0.00002 1.90670 A14 1.87502 -0.00029 0.00000 -0.00028 -0.00029 1.87473 A15 2.28481 0.00016 0.00000 -0.00187 -0.00187 2.28294 A16 2.12327 0.00014 0.00000 0.00222 0.00222 2.12548 A17 2.28091 -0.00024 0.00000 0.00213 0.00211 2.28302 A18 2.12672 0.00019 0.00000 -0.00163 -0.00166 2.12506 A19 1.87555 0.00006 0.00000 -0.00051 -0.00048 1.87507 A20 2.09657 -0.00008 0.00000 -0.00048 -0.00048 2.09608 A21 2.06885 0.00003 0.00000 -0.00036 -0.00036 2.06849 A22 2.09068 0.00004 0.00000 -0.00071 -0.00072 2.08996 A23 2.06672 -0.00009 0.00000 0.00169 0.00169 2.06841 A24 2.09592 0.00006 0.00000 0.00059 0.00058 2.09651 A25 2.09082 0.00004 0.00000 -0.00101 -0.00101 2.08981 A26 1.86755 0.00002 0.00000 0.00008 0.00009 1.86764 A27 1.93009 0.00000 0.00000 0.00020 0.00016 1.93025 A28 1.96768 -0.00010 0.00000 0.00065 0.00066 1.96834 A29 1.84551 -0.00001 0.00000 -0.00128 -0.00126 1.84424 A30 1.90690 0.00008 0.00000 -0.00004 -0.00005 1.90685 A31 1.94042 0.00002 0.00000 0.00026 0.00026 1.94069 A32 1.96765 0.00001 0.00000 0.00037 0.00036 1.96802 A33 1.86816 -0.00005 0.00000 -0.00068 -0.00067 1.86749 A34 1.93107 -0.00007 0.00000 -0.00021 -0.00021 1.93085 A35 1.90689 0.00003 0.00000 -0.00005 -0.00004 1.90684 A36 1.94086 0.00008 0.00000 -0.00020 -0.00019 1.94067 A37 1.84338 0.00000 0.00000 0.00076 0.00077 1.84414 D1 -2.97535 -0.00003 0.00000 0.01268 0.01271 -2.96264 D2 -0.09373 0.00004 0.00000 0.01801 0.01803 -0.07570 D3 0.63539 0.00000 0.00000 -0.01844 -0.01846 0.61693 D4 -2.76618 0.00006 0.00000 -0.01312 -0.01314 -2.77932 D5 -1.18579 0.00003 0.00000 -0.01568 -0.01568 -1.20147 D6 0.81610 0.00003 0.00000 -0.01705 -0.01705 0.79906 D7 3.00055 -0.00002 0.00000 -0.01606 -0.01607 2.98448 D8 1.49715 0.00002 0.00000 0.01498 0.01501 1.51216 D9 -2.78414 0.00001 0.00000 0.01361 0.01365 -2.77050 D10 -0.59970 -0.00004 0.00000 0.01460 0.01462 -0.58508 D11 0.06964 0.00006 0.00000 0.01134 0.01134 0.08098 D12 2.96283 0.00004 0.00000 0.00428 0.00429 2.96713 D13 2.77814 -0.00015 0.00000 0.00104 0.00104 2.77918 D14 -0.61185 -0.00017 0.00000 -0.00601 -0.00601 -0.61786 D15 -2.98407 -0.00009 0.00000 -0.00724 -0.00724 -2.99131 D16 1.20191 -0.00010 0.00000 -0.00696 -0.00696 1.19494 D17 -0.79830 -0.00004 0.00000 -0.00738 -0.00739 -0.80569 D18 0.58085 0.00011 0.00000 0.00283 0.00283 0.58369 D19 -1.51636 0.00010 0.00000 0.00311 0.00312 -1.51324 D20 2.76662 0.00016 0.00000 0.00269 0.00269 2.76931 D21 -0.04106 0.00004 0.00000 0.04352 0.04356 0.00249 D22 -2.68267 0.00036 0.00000 0.01268 0.01256 -2.67011 D23 2.64679 -0.00003 0.00000 0.02604 0.02618 2.67297 D24 0.00518 0.00030 0.00000 -0.00479 -0.00482 0.00037 D25 2.81937 -0.00041 0.00000 -0.01578 -0.01573 2.80364 D26 -0.33696 0.00010 0.00000 -0.01032 -0.01029 -0.34725 D27 0.09570 -0.00027 0.00000 0.00104 0.00104 0.09674 D28 -3.06062 0.00023 0.00000 0.00650 0.00648 -3.05415 D29 3.03844 0.00032 0.00000 0.01414 0.01417 3.05261 D30 -0.10460 -0.00023 0.00000 0.00723 0.00726 -0.09735 D31 0.35850 0.00049 0.00000 -0.01564 -0.01568 0.34282 D32 -2.78455 -0.00006 0.00000 -0.02255 -0.02259 -2.80714 D33 -0.16393 0.00011 0.00000 0.00378 0.00379 -0.16014 D34 2.99075 -0.00034 0.00000 -0.00103 -0.00102 2.98973 D35 -2.97582 -0.00038 0.00000 -0.01281 -0.01281 -2.98864 D36 0.16706 0.00011 0.00000 -0.00665 -0.00666 0.16040 D37 -0.01334 0.00008 0.00000 0.01450 0.01449 0.00115 D38 -2.89573 0.00001 0.00000 0.00895 0.00895 -2.88679 D39 2.88072 0.00005 0.00000 0.00751 0.00750 2.88822 D40 -0.00168 -0.00002 0.00000 0.00195 0.00196 0.00028 D41 0.00853 0.00003 0.00000 -0.00768 -0.00766 0.00087 D42 2.08332 0.00000 0.00000 -0.00832 -0.00830 2.07502 D43 -2.17191 0.00006 0.00000 -0.00753 -0.00750 -2.17941 D44 -2.06553 0.00001 0.00000 -0.00815 -0.00815 -2.07368 D45 0.00926 -0.00002 0.00000 -0.00879 -0.00879 0.00047 D46 2.03722 0.00004 0.00000 -0.00801 -0.00800 2.02923 D47 2.18735 -0.00003 0.00000 -0.00672 -0.00673 2.18062 D48 -2.02105 -0.00006 0.00000 -0.00736 -0.00738 -2.02842 D49 0.00691 0.00000 0.00000 -0.00657 -0.00658 0.00033 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.050655 0.001800 NO RMS Displacement 0.014540 0.001200 NO Predicted change in Energy=-3.207291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033330 0.013752 -0.008295 2 6 0 -0.030426 0.010743 2.722830 3 1 0 0.135984 0.005360 3.797685 4 1 0 0.136063 0.008717 -1.082199 5 8 0 3.091360 0.938491 -0.886150 6 6 0 2.038122 -0.623899 2.055102 7 1 0 1.971446 -1.487934 2.701947 8 6 0 2.039183 -0.626254 0.662064 9 1 0 1.971429 -1.491097 0.016506 10 8 0 3.079114 1.329579 1.355466 11 6 0 2.772095 0.581378 2.498722 12 6 0 2.773689 0.576288 0.214975 13 8 0 3.086959 0.948482 3.598760 14 6 0 -0.109334 1.231066 2.059811 15 1 0 0.069338 2.157098 2.599661 16 6 0 -0.110079 1.232243 0.656283 17 1 0 0.068298 2.159232 0.117930 18 6 0 -0.719237 -1.203136 0.577139 19 1 0 -1.756344 -1.191885 0.216421 20 1 0 -0.277696 -2.122895 0.179250 21 6 0 -0.717162 -1.205527 2.135745 22 1 0 -1.753170 -1.195876 2.499197 23 1 0 -0.274206 -2.126464 2.529663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731127 0.000000 3 H 3.809753 1.087674 0.000000 4 H 1.087193 3.808669 4.879885 0.000000 5 O 3.374828 4.861173 5.616341 3.104303 0.000000 6 C 2.992510 2.264403 2.655314 3.722994 3.493041 7 H 3.690473 2.500791 2.607582 4.464117 4.473945 8 C 2.270309 2.989281 3.721991 2.658478 2.439769 9 H 2.506840 3.686073 4.461564 2.612501 2.823461 10 O 3.643975 3.643933 4.047221 4.043320 2.275510 11 C 3.804963 2.868793 2.994692 4.483257 3.418599 12 C 2.871525 3.804239 4.485449 2.993638 1.201908 13 O 4.860120 3.371157 3.104401 5.612692 4.484923 14 C 2.400977 1.391046 2.140734 3.380323 4.359901 15 H 3.377263 2.152200 2.463672 4.263342 4.771635 16 C 1.390062 2.401879 3.381449 2.140075 3.565754 17 H 2.151591 3.378055 4.264310 2.463659 3.411347 18 C 1.514601 2.559678 3.544542 2.225652 4.609602 19 H 2.114908 3.272185 4.223713 2.590186 5.408734 20 H 2.158737 3.329167 4.218255 2.511218 4.675222 21 C 2.559526 1.515120 2.226241 3.543662 5.313521 22 H 3.272394 2.115133 2.588038 4.224529 6.283755 23 H 3.328630 2.159721 2.514122 4.215787 5.691113 6 7 8 9 10 6 C 0.000000 7 H 1.081393 0.000000 8 C 1.393039 2.215446 0.000000 9 H 2.216383 2.685443 1.081337 0.000000 10 O 2.321471 3.313354 2.321108 3.313004 0.000000 11 C 1.479259 2.228091 2.317077 3.331308 1.400392 12 C 2.316802 3.330110 1.478341 2.226452 1.400519 13 O 2.440353 2.825733 3.493108 4.475321 2.275447 14 C 2.837690 3.483524 3.165353 3.989341 3.266804 15 H 3.450594 4.112752 3.921940 4.857980 3.360292 16 C 3.164920 3.989592 2.841367 3.486914 3.266387 17 H 3.921563 4.858078 3.455343 4.117899 3.359291 18 C 3.181654 3.440304 2.819377 2.763497 4.631189 19 H 4.254566 4.490201 3.863233 3.745102 5.571074 20 H 3.335989 3.438868 2.800174 2.341841 4.956938 21 C 2.817159 2.762056 3.178794 3.435295 4.631124 22 H 3.859828 3.741546 4.252231 4.485928 5.571087 23 H 2.798173 2.341016 3.330214 3.429654 4.956584 11 12 13 14 15 11 C 0.000000 12 C 2.283753 0.000000 13 O 1.201661 3.418577 0.000000 14 C 2.986197 3.484821 3.558723 0.000000 15 H 3.130172 3.936903 3.400733 1.086691 0.000000 16 C 3.482116 2.990175 4.354278 1.403529 2.159691 17 H 3.932977 3.135964 4.763864 2.159617 2.481732 18 C 4.366506 3.936756 5.314770 2.914728 4.000452 19 H 5.372162 4.862884 6.283230 3.461419 4.497626 20 H 4.689805 4.074042 5.696254 3.848885 4.929215 21 C 3.936966 4.364661 4.609936 2.512411 3.484400 22 H 4.861755 5.371284 5.406862 2.964002 3.817599 23 H 4.075944 4.685330 4.679284 3.394253 4.297886 16 17 18 19 20 16 C 0.000000 17 H 1.086716 0.000000 18 C 2.511654 3.483762 0.000000 19 H 2.963117 3.816937 1.098105 0.000000 20 H 3.393023 4.296520 1.095094 1.747730 0.000000 21 C 2.915489 4.001265 1.558609 2.182634 2.205123 22 H 3.462924 4.499437 2.182516 2.282782 2.901473 23 H 3.849338 4.929600 2.205207 2.901941 2.350419 21 22 23 21 C 0.000000 22 H 1.097954 0.000000 23 H 1.095220 1.747643 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309819 1.365110 0.303239 2 6 0 -1.308861 -1.366002 0.294089 3 1 0 -1.156374 -2.440763 0.225732 4 1 0 -1.153930 2.439105 0.238264 5 8 0 1.936044 2.242772 0.014194 6 6 0 0.380843 -0.696053 -1.056315 7 1 0 0.000562 -1.341302 -1.836347 8 6 0 0.381286 0.696986 -1.056201 9 1 0 0.000006 1.344139 -1.834088 10 8 0 2.068137 0.000417 0.377978 11 6 0 1.506933 -1.141579 -0.206824 12 6 0 1.507071 1.142174 -0.207726 13 8 0 1.934589 -2.242150 0.016428 14 6 0 -0.932747 -0.705323 1.459014 15 1 0 -0.425786 -1.246828 2.253155 16 6 0 -0.932680 0.698200 1.463097 17 1 0 -0.425391 1.234894 2.260323 18 6 0 -2.395734 0.781630 -0.576736 19 1 0 -3.355753 1.141811 -0.183714 20 1 0 -2.323777 1.181470 -1.593683 21 6 0 -2.395047 -0.776968 -0.582738 22 1 0 -3.354802 -1.140951 -0.193009 23 1 0 -2.322392 -1.168930 -1.602833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240257 0.8489301 0.6474026 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 813.6223887970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 275827195. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.683389230 A.U. after 17 cycles Convg = 0.2610D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003617 -0.000535045 -0.000296061 2 6 -0.000214606 -0.000076353 0.000190678 3 1 -0.000002996 -0.000027539 -0.000119525 4 1 -0.000093512 0.000018584 -0.000218096 5 8 -0.000107550 -0.000091032 0.000175379 6 6 -0.000120409 -0.000147175 0.000357195 7 1 0.000274263 -0.000091722 0.000158519 8 6 -0.000104970 -0.000170025 -0.000378941 9 1 0.000175239 -0.000178373 -0.000054637 10 8 -0.000072009 -0.000289488 0.000113195 11 6 0.000274947 0.000324978 -0.000193815 12 6 0.000412757 0.000592723 -0.000232224 13 8 -0.000010995 -0.000029447 0.000088423 14 6 -0.000040004 0.000129034 -0.000198566 15 1 -0.000056236 -0.000028295 0.000017341 16 6 0.000041209 0.000655684 0.000536315 17 1 -0.000021149 -0.000036172 -0.000009938 18 6 -0.000301608 -0.000183386 0.000214434 19 1 0.000052623 0.000008167 -0.000026726 20 1 0.000067259 0.000035251 -0.000025387 21 6 -0.000229513 -0.000013799 -0.000161472 22 1 -0.000015822 0.000009519 0.000041287 23 1 0.000089466 0.000123913 0.000022624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655684 RMS 0.000211259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631365 RMS 0.000101153 Search for a saddle point. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 Eigenvalues --- -0.01396 0.00199 0.00616 0.01251 0.01353 Eigenvalues --- 0.01412 0.01446 0.01600 0.01820 0.01907 Eigenvalues --- 0.02032 0.02091 0.02149 0.02191 0.02254 Eigenvalues --- 0.02429 0.03039 0.03327 0.04642 0.05058 Eigenvalues --- 0.05405 0.05746 0.07607 0.09266 0.09388 Eigenvalues --- 0.09490 0.10832 0.12206 0.12300 0.14362 Eigenvalues --- 0.14544 0.15425 0.15651 0.15941 0.19183 Eigenvalues --- 0.19277 0.21707 0.24215 0.25022 0.25050 Eigenvalues --- 0.25407 0.25616 0.27846 0.30378 0.31153 Eigenvalues --- 0.32188 0.33753 0.33922 0.33927 0.33942 Eigenvalues --- 0.34029 0.34518 0.35200 0.35204 0.35872 Eigenvalues --- 0.38406 0.39101 0.40598 0.43935 0.44508 Eigenvalues --- 0.45417 1.04057 1.041421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00364 0.36458 0.13067 0.15479 -0.07201 R6 R7 R8 R9 R10 1 -0.01448 -0.00276 0.36277 0.14023 0.16289 R11 R12 R13 R14 R15 1 -0.07206 -0.01335 0.23984 0.24353 0.00122 R16 R17 R18 R19 R20 1 -0.00883 -0.08391 -0.00546 0.15659 0.14910 R21 R22 R23 R24 R25 1 0.00641 -0.02574 -0.00764 -0.00812 0.15531 R26 R27 R28 R29 R30 1 0.14745 0.00707 -0.03838 0.00204 -0.00399 R31 R32 R33 R34 R35 1 -0.00124 -0.00043 0.06656 0.00000 0.00124 R36 R37 R38 R39 A1 1 -0.00028 0.00242 0.00078 -0.00008 0.02030 A2 A3 A4 A5 A6 1 0.00870 0.04555 0.02058 0.00925 0.04517 A7 A8 A9 A10 A11 1 0.04466 0.02616 0.01282 0.04635 0.01405 A12 A13 A14 A15 A16 1 0.02650 -0.00966 -0.00504 0.00319 0.00190 A17 A18 A19 A20 A21 1 -0.00078 0.00367 -0.00285 -0.00090 0.01658 A22 A23 A24 A25 A26 1 -0.01752 0.01618 0.00076 -0.01834 -0.00849 A27 A28 A29 A30 A31 1 0.00016 0.01614 -0.00571 -0.00622 0.00207 A32 A33 A34 A35 A36 1 0.01484 -0.00955 -0.00013 -0.00413 0.00211 A37 D1 D2 D3 D4 1 -0.00505 0.04934 0.04055 -0.14092 -0.14972 D5 D6 D7 D8 D9 1 -0.05964 -0.07102 -0.05595 0.12883 0.11745 D10 D11 D12 D13 D14 1 0.13252 -0.03951 -0.05012 0.14928 0.13867 D15 D16 D17 D18 D19 1 0.05594 0.05852 0.06986 -0.13113 -0.12854 D20 D21 D22 D23 D24 1 -0.11721 0.00607 -0.19305 0.19642 -0.00270 D25 D26 D27 D28 D29 1 0.15416 0.16026 -0.02772 -0.02163 0.02534 D30 D31 D32 D33 D34 1 0.03193 -0.16463 -0.15804 0.05055 0.04511 D35 D36 D37 D38 D39 1 -0.04623 -0.05208 0.00125 0.00718 -0.00685 D40 D41 D42 D43 D44 1 -0.00092 -0.00047 -0.00588 -0.01331 0.00419 D45 D46 D47 D48 D49 1 -0.00122 -0.00865 0.01371 0.00831 0.00087 RFO step: Lambda0=2.182749021D-07 Lambda=-8.27081800D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197100 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05450 0.00018 0.00000 0.00051 0.00051 2.05500 R2 4.29026 -0.00012 0.00000 -0.00325 -0.00325 4.28701 R3 4.73724 0.00001 0.00000 -0.00128 -0.00128 4.73596 R4 5.42640 0.00014 0.00000 0.00066 0.00067 5.42706 R5 2.62684 0.00063 0.00000 0.00153 0.00153 2.62837 R6 2.86218 0.00010 0.00000 0.00055 0.00055 2.86273 R7 2.05541 -0.00010 0.00000 -0.00033 -0.00033 2.05508 R8 4.27910 0.00001 0.00000 0.00718 0.00718 4.28628 R9 4.72581 0.00008 0.00000 0.00875 0.00875 4.73456 R10 5.42123 0.00014 0.00000 0.00697 0.00697 5.42820 R11 2.62870 0.00011 0.00000 -0.00041 -0.00041 2.62829 R12 2.86316 -0.00001 0.00000 -0.00040 -0.00040 2.86276 R13 5.01782 -0.00004 0.00000 0.00584 0.00584 5.02365 R14 5.02380 0.00003 0.00000 -0.00020 -0.00020 5.02359 R15 2.27128 -0.00022 0.00000 -0.00021 -0.00021 2.27107 R16 2.04354 0.00009 0.00000 0.00023 0.00023 2.04376 R17 2.63246 0.00043 0.00000 0.00087 0.00087 2.63333 R18 2.79540 0.00012 0.00000 0.00006 0.00006 2.79545 R19 5.36246 0.00005 0.00000 0.00397 0.00397 5.36643 R20 5.32366 0.00001 0.00000 0.00405 0.00405 5.32771 R21 5.28778 -0.00007 0.00000 0.00041 0.00041 5.28819 R22 5.21953 0.00021 0.00000 0.00556 0.00557 5.22509 R23 2.04343 0.00015 0.00000 0.00047 0.00047 2.04390 R24 2.79366 0.00034 0.00000 0.00149 0.00149 2.79515 R25 5.36941 0.00014 0.00000 -0.00283 -0.00283 5.36658 R26 5.32785 0.00004 0.00000 0.00046 0.00046 5.32831 R27 5.29156 0.00002 0.00000 -0.00095 -0.00095 5.29061 R28 5.22225 0.00014 0.00000 0.00379 0.00379 5.22604 R29 2.64636 -0.00016 0.00000 -0.00010 -0.00010 2.64626 R30 2.64660 -0.00006 0.00000 -0.00051 -0.00051 2.64609 R31 2.27081 0.00007 0.00000 0.00010 0.00010 2.27091 R32 2.05355 -0.00002 0.00000 -0.00005 -0.00005 2.05350 R33 2.65229 -0.00013 0.00000 -0.00002 -0.00002 2.65226 R34 2.05359 -0.00003 0.00000 -0.00007 -0.00007 2.05352 R35 2.07512 -0.00004 0.00000 -0.00013 -0.00013 2.07498 R36 2.06943 0.00000 0.00000 0.00002 0.00002 2.06944 R37 2.94534 -0.00001 0.00000 -0.00023 -0.00023 2.94511 R38 2.07483 0.00003 0.00000 0.00013 0.00013 2.07496 R39 2.06967 -0.00005 0.00000 -0.00019 -0.00019 2.06947 A1 2.07706 0.00006 0.00000 -0.00034 -0.00034 2.07672 A2 2.03604 0.00003 0.00000 -0.00038 -0.00039 2.03565 A3 2.08802 -0.00008 0.00000 -0.00022 -0.00022 2.08780 A4 2.07606 -0.00001 0.00000 0.00034 0.00034 2.07640 A5 2.03565 -0.00004 0.00000 -0.00001 -0.00001 2.03564 A6 2.08729 0.00005 0.00000 0.00058 0.00058 2.08786 A7 2.21037 0.00010 0.00000 0.00072 0.00072 2.21109 A8 2.09696 -0.00004 0.00000 -0.00098 -0.00098 2.09598 A9 1.87642 -0.00006 0.00000 0.00003 0.00003 1.87646 A10 2.21218 0.00000 0.00000 -0.00065 -0.00066 2.21152 A11 1.87699 -0.00011 0.00000 -0.00046 -0.00046 1.87652 A12 2.09574 0.00010 0.00000 -0.00019 -0.00019 2.09555 A13 1.90670 0.00019 0.00000 0.00044 0.00044 1.90715 A14 1.87473 0.00004 0.00000 0.00017 0.00017 1.87490 A15 2.28294 -0.00010 0.00000 -0.00017 -0.00017 2.28277 A16 2.12548 0.00006 0.00000 0.00000 0.00000 2.12549 A17 2.28302 -0.00004 0.00000 -0.00041 -0.00041 2.28261 A18 2.12506 0.00009 0.00000 0.00044 0.00043 2.12550 A19 1.87507 -0.00006 0.00000 -0.00002 -0.00002 1.87504 A20 2.09608 -0.00003 0.00000 0.00000 0.00000 2.09608 A21 2.06849 0.00002 0.00000 0.00004 0.00004 2.06853 A22 2.08996 0.00002 0.00000 0.00016 0.00016 2.09013 A23 2.06841 -0.00001 0.00000 0.00006 0.00006 2.06847 A24 2.09651 -0.00002 0.00000 -0.00004 -0.00004 2.09646 A25 2.08981 0.00005 0.00000 0.00021 0.00021 2.09002 A26 1.86764 0.00000 0.00000 -0.00010 -0.00010 1.86754 A27 1.93025 -0.00008 0.00000 -0.00066 -0.00066 1.92959 A28 1.96834 0.00000 0.00000 0.00006 0.00006 1.96840 A29 1.84424 0.00001 0.00000 0.00029 0.00029 1.84453 A30 1.90685 -0.00001 0.00000 0.00043 0.00043 1.90728 A31 1.94069 0.00007 0.00000 0.00001 0.00001 1.94070 A32 1.96802 0.00008 0.00000 0.00029 0.00029 1.96830 A33 1.86749 -0.00005 0.00000 0.00014 0.00014 1.86763 A34 1.93085 -0.00008 0.00000 -0.00131 -0.00131 1.92955 A35 1.90684 0.00001 0.00000 0.00062 0.00062 1.90746 A36 1.94067 0.00002 0.00000 0.00000 0.00000 1.94067 A37 1.84414 0.00001 0.00000 0.00030 0.00030 1.84445 D1 -2.96264 -0.00007 0.00000 -0.00321 -0.00321 -2.96584 D2 -0.07570 -0.00001 0.00000 -0.00215 -0.00215 -0.07784 D3 0.61693 -0.00009 0.00000 -0.00073 -0.00073 0.61620 D4 -2.77932 -0.00002 0.00000 0.00033 0.00033 -2.77899 D5 -1.20147 0.00005 0.00000 0.00378 0.00378 -1.19769 D6 0.79906 0.00002 0.00000 0.00373 0.00373 0.80279 D7 2.98448 0.00006 0.00000 0.00328 0.00328 2.98776 D8 1.51216 0.00007 0.00000 0.00137 0.00137 1.51353 D9 -2.77050 0.00005 0.00000 0.00132 0.00132 -2.76917 D10 -0.58508 0.00008 0.00000 0.00087 0.00087 -0.58420 D11 0.08098 -0.00001 0.00000 -0.00235 -0.00235 0.07863 D12 2.96713 0.00003 0.00000 -0.00145 -0.00145 2.96567 D13 2.77918 -0.00002 0.00000 -0.00010 -0.00010 2.77907 D14 -0.61786 0.00002 0.00000 0.00079 0.00079 -0.61707 D15 -2.99131 0.00000 0.00000 0.00179 0.00179 -2.98953 D16 1.19494 -0.00002 0.00000 0.00076 0.00076 1.19570 D17 -0.80569 0.00003 0.00000 0.00099 0.00099 -0.80470 D18 0.58369 0.00000 0.00000 -0.00049 -0.00049 0.58320 D19 -1.51324 -0.00002 0.00000 -0.00151 -0.00151 -1.51476 D20 2.76931 0.00003 0.00000 -0.00128 -0.00128 2.76803 D21 0.00249 0.00001 0.00000 -0.00260 -0.00260 -0.00010 D22 -2.67011 0.00001 0.00000 0.00036 0.00036 -2.66976 D23 2.67297 -0.00002 0.00000 -0.00343 -0.00343 2.66954 D24 0.00037 -0.00002 0.00000 -0.00048 -0.00048 -0.00011 D25 2.80364 0.00002 0.00000 -0.00038 -0.00038 2.80326 D26 -0.34725 0.00002 0.00000 -0.00005 -0.00005 -0.34730 D27 0.09674 0.00000 0.00000 -0.00013 -0.00013 0.09661 D28 -3.05415 0.00000 0.00000 0.00019 0.00019 -3.05395 D29 3.05261 0.00001 0.00000 0.00110 0.00110 3.05371 D30 -0.09735 0.00005 0.00000 0.00091 0.00091 -0.09643 D31 0.34282 0.00004 0.00000 0.00396 0.00396 0.34678 D32 -2.80714 0.00008 0.00000 0.00378 0.00378 -2.80336 D33 -0.16014 0.00000 0.00000 0.00065 0.00065 -0.15949 D34 2.98973 0.00000 0.00000 0.00036 0.00036 2.99009 D35 -2.98864 0.00001 0.00000 -0.00114 -0.00114 -2.98977 D36 0.16040 -0.00003 0.00000 -0.00097 -0.00097 0.15943 D37 0.00115 0.00002 0.00000 -0.00028 -0.00028 0.00088 D38 -2.88679 -0.00004 0.00000 -0.00129 -0.00129 -2.88808 D39 2.88822 0.00005 0.00000 0.00059 0.00059 2.88881 D40 0.00028 0.00000 0.00000 -0.00043 -0.00043 -0.00015 D41 0.00087 0.00002 0.00000 0.00001 0.00001 0.00088 D42 2.07502 0.00001 0.00000 0.00078 0.00078 2.07580 D43 -2.17941 0.00004 0.00000 0.00152 0.00152 -2.17789 D44 -2.07368 0.00002 0.00000 -0.00019 -0.00019 -2.07387 D45 0.00047 0.00002 0.00000 0.00058 0.00058 0.00105 D46 2.02923 0.00005 0.00000 0.00132 0.00132 2.03054 D47 2.18062 -0.00003 0.00000 -0.00081 -0.00081 2.17980 D48 -2.02842 -0.00004 0.00000 -0.00005 -0.00005 -2.02847 D49 0.00033 0.00000 0.00000 0.00070 0.00070 0.00103 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.007912 0.001800 NO RMS Displacement 0.001971 0.001200 NO Predicted change in Energy=-4.026323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032794 0.012356 -0.008447 2 6 0 -0.032845 0.011909 2.723077 3 1 0 0.133881 0.006700 3.797710 4 1 0 0.134637 0.007053 -1.082928 5 8 0 3.089856 0.942678 -0.885612 6 6 0 2.038940 -0.624715 2.054387 7 1 0 1.972933 -1.489253 2.700831 8 6 0 2.038916 -0.625224 0.660887 9 1 0 1.972994 -1.490017 0.014657 10 8 0 3.080980 1.329079 1.356772 11 6 0 2.774078 0.579492 2.499085 12 6 0 2.773810 0.578583 0.215236 13 8 0 3.090105 0.944657 3.599494 14 6 0 -0.110063 1.231672 2.059281 15 1 0 0.068081 2.157930 2.598863 16 6 0 -0.109490 1.231975 0.655763 17 1 0 0.068965 2.158561 0.116818 18 6 0 -0.719402 -1.204066 0.577889 19 1 0 -1.755938 -1.193420 0.215729 20 1 0 -0.276731 -2.123918 0.181447 21 6 0 -0.718841 -1.204701 2.136375 22 1 0 -1.755050 -1.195434 2.499471 23 1 0 -0.274925 -2.124440 2.531726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731524 0.000000 3 H 3.809809 1.087502 0.000000 4 H 1.087461 3.809692 4.880639 0.000000 5 O 3.374295 4.862122 5.616702 3.106066 0.000000 6 C 2.992194 2.268200 2.658404 3.724009 3.493528 7 H 3.690252 2.505420 2.612112 4.464874 4.474860 8 C 2.268589 2.991782 3.723996 2.658372 2.440174 9 H 2.506161 3.689812 4.464749 2.612560 2.824158 10 O 3.645981 3.646592 4.048735 4.047323 2.275450 11 C 3.806296 2.872480 2.997525 4.486107 3.418741 12 C 2.871877 3.806271 4.486691 2.996183 1.201797 13 O 4.861988 3.375047 3.107783 5.615957 4.485107 14 C 2.401708 1.390831 2.140608 3.381279 4.358370 15 H 3.378125 2.151981 2.463606 4.264538 4.769646 16 C 1.390873 2.401713 3.381177 2.140813 3.563053 17 H 2.152265 3.378027 4.264233 2.464283 3.407201 18 C 1.514894 2.559647 3.544192 2.225873 4.610943 19 H 2.115035 3.272410 4.224014 2.588807 5.409028 20 H 2.158525 3.328832 4.217284 2.511754 4.677236 21 C 2.559716 1.514909 2.225907 3.544106 5.315055 22 H 3.273312 2.115104 2.588167 4.224982 6.285175 23 H 3.328213 2.158519 2.512288 4.216246 5.692729 6 7 8 9 10 6 C 0.000000 7 H 1.081514 0.000000 8 C 1.393500 2.216365 0.000000 9 H 2.216663 2.686174 1.081585 0.000000 10 O 2.321600 3.313194 2.321520 3.313036 0.000000 11 C 1.479291 2.227609 2.317494 3.331214 1.400338 12 C 2.317420 3.330995 1.479130 2.227250 1.400251 13 O 2.440335 2.824816 3.493557 4.475113 2.275449 14 C 2.839791 3.486243 3.165703 3.990890 3.268908 15 H 3.453094 4.115920 3.922485 4.859458 3.362639 16 C 3.165312 3.990472 2.839870 3.486689 3.268018 17 H 3.921938 4.858885 3.453429 4.116781 3.361214 18 C 3.181846 3.440477 2.819622 2.765501 4.633184 19 H 4.255019 4.490850 3.862891 3.746109 5.573218 20 H 3.334343 3.436726 2.799672 2.343270 4.957701 21 C 2.819301 2.765001 3.180893 3.439341 4.633191 22 H 3.862406 3.744961 4.254375 4.489921 5.573698 23 H 2.798392 2.341991 3.331898 3.433842 4.956754 11 12 13 14 15 11 C 0.000000 12 C 2.283849 0.000000 13 O 1.201715 3.418663 0.000000 14 C 2.989488 3.484789 3.563105 0.000000 15 H 3.134301 3.936621 3.406747 1.086664 0.000000 16 C 3.484040 2.989048 4.357238 1.403518 2.159759 17 H 3.935262 3.134040 4.767587 2.159707 2.482045 18 C 4.367663 3.938514 5.315963 2.915242 4.000936 19 H 5.373824 4.864012 6.285331 3.462465 4.498658 20 H 4.689062 4.075592 5.695154 3.848898 4.929200 21 C 3.938958 4.366862 4.611782 2.512462 3.484312 22 H 4.864500 5.373587 5.409766 2.964893 3.818211 23 H 4.075381 4.686922 4.677917 3.393210 4.296609 16 17 18 19 20 16 C 0.000000 17 H 1.086678 0.000000 18 C 2.512440 3.484447 0.000000 19 H 2.964281 3.817831 1.098034 0.000000 20 H 3.393370 4.296895 1.095103 1.747871 0.000000 21 C 2.915632 4.001347 1.558486 2.182792 2.205031 22 H 3.464020 4.500372 2.182914 2.283743 2.901851 23 H 3.848653 4.928908 2.205023 2.902420 2.350280 21 22 23 21 C 0.000000 22 H 1.098023 0.000000 23 H 1.095118 1.747816 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310415 1.365596 0.299263 2 6 0 -1.310635 -1.365928 0.297980 3 1 0 -1.157526 -2.440540 0.231437 4 1 0 -1.156679 2.440098 0.233072 5 8 0 1.935478 2.242843 0.015575 6 6 0 0.381541 -0.696803 -1.056105 7 1 0 0.002044 -1.342993 -1.835908 8 6 0 0.381335 0.696697 -1.056117 9 1 0 0.001827 1.343181 -1.835769 10 8 0 2.069400 0.000341 0.377404 11 6 0 1.508206 -1.141780 -0.207034 12 6 0 1.507628 1.142069 -0.207040 13 8 0 1.936425 -2.242263 0.015867 14 6 0 -0.933604 -0.702510 1.460793 15 1 0 -0.427130 -1.242352 2.256339 16 6 0 -0.932956 0.701007 1.461319 17 1 0 -0.426069 1.239692 2.257405 18 6 0 -2.396453 0.779548 -0.579358 19 1 0 -3.356346 1.141584 -0.187933 20 1 0 -2.323310 1.176320 -1.597431 21 6 0 -2.396168 -0.778937 -0.580661 22 1 0 -3.356268 -1.142157 -0.190874 23 1 0 -2.321829 -1.173959 -1.599344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239061 0.8482782 0.6469859 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 813.4636964965 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 275827195. SCF Done: E(RB+HF-LYP) = -612.683394779 A.U. after 9 cycles Convg = 0.5064D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057132 -0.000016424 -0.000056918 2 6 -0.000110884 -0.000055643 0.000121016 3 1 -0.000019277 -0.000010148 -0.000000158 4 1 -0.000028766 0.000015848 -0.000022183 5 8 -0.000041766 -0.000029526 0.000082437 6 6 0.000019563 -0.000087743 0.000062536 7 1 0.000164329 -0.000048953 0.000059350 8 6 0.000011077 -0.000109560 -0.000100712 9 1 0.000133310 -0.000030498 0.000002211 10 8 -0.000050432 -0.000136851 0.000031447 11 6 0.000095170 0.000174703 -0.000113623 12 6 0.000198617 0.000214618 -0.000028168 13 8 -0.000007206 -0.000020321 0.000007931 14 6 0.000011480 0.000153566 -0.000265847 15 1 -0.000016699 -0.000002577 0.000010272 16 6 -0.000091754 0.000112929 0.000242664 17 1 -0.000009122 -0.000031238 -0.000028426 18 6 -0.000152784 -0.000047077 0.000133181 19 1 0.000016038 -0.000002146 -0.000017432 20 1 0.000020715 0.000004978 -0.000012441 21 6 -0.000109711 -0.000059690 -0.000122495 22 1 0.000009816 0.000004625 0.000002494 23 1 0.000015420 0.000007128 0.000012863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265847 RMS 0.000089126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167607 RMS 0.000037255 Search for a saddle point. Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 Eigenvalues --- -0.01406 0.00294 0.00607 0.01044 0.01272 Eigenvalues --- 0.01391 0.01424 0.01568 0.01778 0.01913 Eigenvalues --- 0.02025 0.02082 0.02175 0.02181 0.02291 Eigenvalues --- 0.02364 0.03003 0.03325 0.04651 0.05059 Eigenvalues --- 0.05391 0.05740 0.07614 0.09266 0.09389 Eigenvalues --- 0.09461 0.10830 0.12191 0.12276 0.14364 Eigenvalues --- 0.14544 0.15429 0.15648 0.15939 0.19176 Eigenvalues --- 0.19278 0.21708 0.24209 0.25009 0.25048 Eigenvalues --- 0.25389 0.25617 0.27840 0.30358 0.31039 Eigenvalues --- 0.32139 0.33755 0.33922 0.33927 0.33946 Eigenvalues --- 0.34029 0.34505 0.35200 0.35203 0.35875 Eigenvalues --- 0.38293 0.39136 0.40594 0.43934 0.44498 Eigenvalues --- 0.45382 1.04043 1.041251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00343 0.37221 0.15600 0.17434 -0.07083 R6 R7 R8 R9 R10 1 -0.01286 -0.00324 0.36215 0.16115 0.16570 R11 R12 R13 R14 R15 1 -0.06670 -0.01144 0.23671 0.25105 -0.00019 R16 R17 R18 R19 R20 1 -0.00720 -0.07972 -0.00289 0.16388 0.15463 R21 R22 R23 R24 R25 1 0.01081 0.00417 -0.00794 -0.00314 0.17273 R26 R27 R28 R29 R30 1 0.15902 0.01383 -0.00754 -0.00276 -0.00661 R31 R32 R33 R34 R35 1 -0.00100 -0.00016 0.06058 -0.00042 0.00101 R36 R37 R38 R39 A1 1 -0.00017 -0.00191 0.00055 -0.00010 0.01826 A2 A3 A4 A5 A6 1 0.00893 0.04480 0.02072 0.00775 0.04484 A7 A8 A9 A10 A11 1 0.04668 0.02019 0.01064 0.04458 0.01209 A12 A13 A14 A15 A16 1 0.02517 -0.00869 -0.00278 0.00012 0.00273 A17 A18 A19 A20 A21 1 -0.00139 0.00393 -0.00249 -0.00046 0.01569 A22 A23 A24 A25 A26 1 -0.01588 0.01508 -0.00320 -0.01481 -0.00964 A27 A28 A29 A30 A31 1 -0.00158 0.01501 -0.00504 -0.00382 0.00312 A32 A33 A34 A35 A36 1 0.01427 -0.01034 -0.00143 -0.00416 0.00365 A37 D1 D2 D3 D4 1 -0.00387 0.05253 0.03751 -0.13018 -0.14520 D5 D6 D7 D8 D9 1 -0.05604 -0.06813 -0.05389 0.12451 0.11242 D10 D11 D12 D13 D14 1 0.12666 -0.03931 -0.04444 0.14605 0.14092 D15 D16 D17 D18 D19 1 0.05519 0.05866 0.06967 -0.12887 -0.12540 D20 D21 D22 D23 D24 1 -0.11439 0.01029 -0.17577 0.18507 -0.00099 D25 D26 D27 D28 D29 1 0.14237 0.15140 -0.02744 -0.01842 0.02202 D30 D31 D32 D33 D34 1 0.02894 -0.15590 -0.14897 0.04808 0.04005 D35 D36 D37 D38 D39 1 -0.04257 -0.04871 -0.00728 0.00597 -0.01011 D40 D41 D42 D43 D44 1 0.00315 -0.00128 -0.00804 -0.01315 0.00391 D45 D46 D47 D48 D49 1 -0.00284 -0.00796 0.01055 0.00380 -0.00131 RFO step: Lambda0=8.396889838D-08 Lambda=-3.50573606D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173856 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05500 0.00002 0.00000 0.00006 0.00006 2.05506 R2 4.28701 0.00000 0.00000 -0.00520 -0.00520 4.28181 R3 4.73596 0.00005 0.00000 0.00063 0.00063 4.73659 R4 5.42706 0.00008 0.00000 -0.00001 -0.00001 5.42706 R5 2.62837 0.00006 0.00000 0.00060 0.00060 2.62897 R6 2.86273 0.00005 0.00000 0.00039 0.00039 2.86312 R7 2.05508 -0.00001 0.00000 -0.00003 -0.00003 2.05505 R8 4.28628 0.00000 0.00000 0.00484 0.00484 4.29112 R9 4.73456 0.00005 0.00000 0.00956 0.00956 4.74412 R10 5.42820 0.00004 0.00000 0.00390 0.00390 5.43210 R11 2.62829 0.00014 0.00000 0.00054 0.00054 2.62883 R12 2.86276 0.00003 0.00000 0.00008 0.00008 2.86285 R13 5.02365 0.00000 0.00000 0.00487 0.00487 5.02853 R14 5.02359 0.00000 0.00000 -0.00348 -0.00348 5.02011 R15 2.27107 -0.00010 0.00000 -0.00017 -0.00017 2.27090 R16 2.04376 0.00003 0.00000 0.00018 0.00018 2.04394 R17 2.63333 0.00009 0.00000 0.00074 0.00074 2.63407 R18 2.79545 0.00005 0.00000 -0.00002 -0.00002 2.79543 R19 5.36643 0.00007 0.00000 0.00354 0.00354 5.36997 R20 5.32771 0.00002 0.00000 0.00348 0.00348 5.33118 R21 5.28819 0.00000 0.00000 0.00294 0.00294 5.29113 R22 5.22509 0.00010 0.00000 0.00781 0.00781 5.23290 R23 2.04390 -0.00001 0.00000 0.00008 0.00008 2.04398 R24 2.79515 0.00010 0.00000 0.00104 0.00104 2.79619 R25 5.36658 0.00006 0.00000 -0.00118 -0.00118 5.36539 R26 5.32831 0.00002 0.00000 -0.00014 -0.00015 5.32817 R27 5.29061 0.00000 0.00000 -0.00029 -0.00029 5.29032 R28 5.22604 0.00008 0.00000 0.00660 0.00660 5.23264 R29 2.64626 -0.00011 0.00000 -0.00022 -0.00022 2.64603 R30 2.64609 -0.00008 0.00000 -0.00066 -0.00066 2.64543 R31 2.27091 0.00000 0.00000 0.00005 0.00005 2.27097 R32 2.05350 0.00000 0.00000 0.00003 0.00003 2.05353 R33 2.65226 -0.00017 0.00000 -0.00082 -0.00082 2.65144 R34 2.05352 -0.00001 0.00000 -0.00005 -0.00005 2.05347 R35 2.07498 -0.00001 0.00000 -0.00006 -0.00006 2.07492 R36 2.06944 0.00000 0.00000 0.00003 0.00003 2.06947 R37 2.94511 -0.00006 0.00000 -0.00052 -0.00052 2.94460 R38 2.07496 0.00000 0.00000 0.00001 0.00001 2.07497 R39 2.06947 0.00000 0.00000 -0.00002 -0.00002 2.06945 A1 2.07672 -0.00001 0.00000 -0.00076 -0.00076 2.07596 A2 2.03565 0.00000 0.00000 -0.00034 -0.00034 2.03531 A3 2.08780 0.00000 0.00000 -0.00058 -0.00058 2.08722 A4 2.07640 0.00001 0.00000 0.00014 0.00014 2.07654 A5 2.03564 -0.00001 0.00000 -0.00005 -0.00005 2.03559 A6 2.08786 0.00000 0.00000 0.00012 0.00012 2.08799 A7 2.21109 0.00004 0.00000 0.00012 0.00011 2.21120 A8 2.09598 -0.00001 0.00000 -0.00094 -0.00094 2.09504 A9 1.87646 -0.00004 0.00000 -0.00006 -0.00006 1.87639 A10 2.21152 0.00001 0.00000 -0.00111 -0.00112 2.21040 A11 1.87652 -0.00004 0.00000 -0.00054 -0.00054 1.87598 A12 2.09555 0.00002 0.00000 -0.00091 -0.00091 2.09463 A13 1.90715 0.00005 0.00000 0.00010 0.00010 1.90725 A14 1.87490 0.00003 0.00000 0.00029 0.00029 1.87519 A15 2.28277 -0.00005 0.00000 -0.00016 -0.00016 2.28261 A16 2.12549 0.00002 0.00000 -0.00013 -0.00013 2.12536 A17 2.28261 -0.00002 0.00000 -0.00035 -0.00035 2.28226 A18 2.12550 0.00002 0.00000 0.00016 0.00016 2.12566 A19 1.87504 0.00000 0.00000 0.00018 0.00018 1.87523 A20 2.09608 -0.00001 0.00000 0.00015 0.00015 2.09623 A21 2.06853 0.00000 0.00000 -0.00008 -0.00008 2.06844 A22 2.09013 0.00001 0.00000 0.00031 0.00031 2.09044 A23 2.06847 0.00001 0.00000 -0.00030 -0.00030 2.06817 A24 2.09646 -0.00005 0.00000 -0.00046 -0.00046 2.09600 A25 2.09002 0.00003 0.00000 0.00048 0.00048 2.09050 A26 1.86754 -0.00001 0.00000 -0.00004 -0.00004 1.86750 A27 1.92959 -0.00001 0.00000 -0.00033 -0.00033 1.92926 A28 1.96840 0.00000 0.00000 -0.00020 -0.00020 1.96820 A29 1.84453 0.00000 0.00000 0.00024 0.00024 1.84477 A30 1.90728 0.00001 0.00000 0.00046 0.00046 1.90774 A31 1.94070 0.00002 0.00000 -0.00008 -0.00008 1.94062 A32 1.96830 0.00000 0.00000 -0.00012 -0.00012 1.96819 A33 1.86763 -0.00001 0.00000 0.00003 0.00003 1.86766 A34 1.92955 -0.00002 0.00000 -0.00036 -0.00036 1.92919 A35 1.90746 -0.00001 0.00000 0.00013 0.00013 1.90759 A36 1.94067 0.00002 0.00000 0.00013 0.00013 1.94080 A37 1.84445 0.00000 0.00000 0.00021 0.00021 1.84466 D1 -2.96584 -0.00001 0.00000 -0.00127 -0.00127 -2.96711 D2 -0.07784 0.00000 0.00000 -0.00243 -0.00242 -0.08027 D3 0.61620 0.00000 0.00000 0.00302 0.00302 0.61921 D4 -2.77899 0.00001 0.00000 0.00187 0.00187 -2.77712 D5 -1.19769 0.00002 0.00000 0.00302 0.00302 -1.19467 D6 0.80279 0.00001 0.00000 0.00311 0.00311 0.80590 D7 2.98776 0.00002 0.00000 0.00259 0.00259 2.99035 D8 1.51353 0.00001 0.00000 -0.00127 -0.00127 1.51226 D9 -2.76917 -0.00001 0.00000 -0.00118 -0.00118 -2.77035 D10 -0.58420 0.00001 0.00000 -0.00170 -0.00170 -0.58590 D11 0.07863 0.00000 0.00000 -0.00133 -0.00133 0.07730 D12 2.96567 0.00002 0.00000 0.00035 0.00035 2.96602 D13 2.77907 0.00000 0.00000 -0.00079 -0.00079 2.77829 D14 -0.61707 0.00003 0.00000 0.00089 0.00089 -0.61618 D15 -2.98953 -0.00001 0.00000 0.00091 0.00091 -2.98862 D16 1.19570 0.00000 0.00000 0.00079 0.00079 1.19650 D17 -0.80470 0.00001 0.00000 0.00071 0.00071 -0.80400 D18 0.58320 -0.00002 0.00000 0.00033 0.00033 0.58353 D19 -1.51476 -0.00001 0.00000 0.00022 0.00022 -1.51454 D20 2.76803 -0.00001 0.00000 0.00013 0.00013 2.76815 D21 -0.00010 0.00001 0.00000 -0.00279 -0.00279 -0.00290 D22 -2.66976 0.00002 0.00000 0.00307 0.00307 -2.66669 D23 2.66954 -0.00001 0.00000 -0.00503 -0.00502 2.66452 D24 -0.00011 0.00000 0.00000 0.00084 0.00084 0.00073 D25 2.80326 -0.00001 0.00000 -0.00237 -0.00237 2.80089 D26 -0.34730 0.00000 0.00000 -0.00178 -0.00178 -0.34908 D27 0.09661 -0.00001 0.00000 -0.00063 -0.00063 0.09597 D28 -3.05395 0.00001 0.00000 -0.00004 -0.00004 -3.05399 D29 3.05371 0.00000 0.00000 -0.00042 -0.00042 3.05328 D30 -0.09643 0.00001 0.00000 -0.00077 -0.00077 -0.09720 D31 0.34678 0.00001 0.00000 0.00505 0.00505 0.35183 D32 -2.80336 0.00002 0.00000 0.00470 0.00470 -2.79865 D33 -0.15949 0.00000 0.00000 0.00011 0.00011 -0.15938 D34 2.99009 -0.00001 0.00000 -0.00042 -0.00042 2.98967 D35 -2.98977 0.00000 0.00000 0.00008 0.00008 -2.98969 D36 0.15943 0.00000 0.00000 0.00039 0.00039 0.15982 D37 0.00088 -0.00002 0.00000 -0.00261 -0.00261 -0.00174 D38 -2.88808 -0.00001 0.00000 -0.00133 -0.00132 -2.88941 D39 2.88881 0.00000 0.00000 -0.00096 -0.00096 2.88784 D40 -0.00015 0.00001 0.00000 0.00032 0.00032 0.00017 D41 0.00088 0.00000 0.00000 0.00014 0.00014 0.00102 D42 2.07580 -0.00001 0.00000 0.00020 0.00020 2.07599 D43 -2.17789 0.00000 0.00000 0.00061 0.00061 -2.17728 D44 -2.07387 0.00001 0.00000 0.00000 0.00000 -2.07387 D45 0.00105 0.00000 0.00000 0.00006 0.00006 0.00111 D46 2.03054 0.00001 0.00000 0.00048 0.00048 2.03102 D47 2.17980 0.00000 0.00000 -0.00052 -0.00052 2.17928 D48 -2.02847 -0.00002 0.00000 -0.00046 -0.00046 -2.02893 D49 0.00103 0.00000 0.00000 -0.00005 -0.00004 0.00099 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005902 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-1.709925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031720 0.011274 -0.007656 2 6 0 -0.034207 0.012645 2.723249 3 1 0 0.132487 0.007787 3.797871 4 1 0 0.134268 0.006075 -1.082394 5 8 0 3.090239 0.945425 -0.884875 6 6 0 2.039563 -0.625537 2.053511 7 1 0 1.975940 -1.491091 2.698991 8 6 0 2.038304 -0.624151 0.659620 9 1 0 1.975982 -1.489134 0.013213 10 8 0 3.082116 1.328813 1.357738 11 6 0 2.775270 0.577978 2.499101 12 6 0 2.774375 0.580195 0.215550 13 8 0 3.092254 0.941533 3.599799 14 6 0 -0.110641 1.232326 2.058616 15 1 0 0.066847 2.158950 2.597822 16 6 0 -0.110460 1.231679 0.655534 17 1 0 0.067315 2.157713 0.115471 18 6 0 -0.719662 -1.204601 0.578779 19 1 0 -1.755705 -1.193736 0.215321 20 1 0 -0.276595 -2.124738 0.183407 21 6 0 -0.720339 -1.204157 2.136991 22 1 0 -1.756788 -1.194231 2.499394 23 1 0 -0.276746 -2.123557 2.533457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730907 0.000000 3 H 3.809069 1.087484 0.000000 4 H 1.087493 3.809376 4.880265 0.000000 5 O 3.374727 4.863210 5.617435 3.107918 0.000000 6 C 2.990677 2.270760 2.660983 3.723303 3.493702 7 H 3.689680 2.510479 2.617726 4.464542 4.474637 8 C 2.265838 2.993222 3.725601 2.656530 2.440411 9 H 2.506496 3.693304 4.467984 2.613028 2.824042 10 O 3.646393 3.648067 4.049651 4.048912 2.275163 11 C 3.805809 2.874545 2.999371 4.486544 3.418409 12 C 2.871874 3.807730 4.487789 2.997405 1.201706 13 O 4.861926 3.377267 3.109877 5.616733 4.484677 14 C 2.401391 1.391115 2.140938 3.380772 4.357991 15 H 3.377979 2.152340 2.464129 4.264200 4.768933 16 C 1.391190 2.401521 3.381008 2.140652 3.563605 17 H 2.152247 3.378184 4.264563 2.463515 3.407111 18 C 1.515098 2.559353 3.543811 2.225855 4.613051 19 H 2.115159 3.272402 4.224167 2.587589 5.410141 20 H 2.158476 3.328357 4.216558 2.512256 4.680033 21 C 2.559489 1.514954 2.225902 3.543933 5.317226 22 H 3.273286 2.115170 2.588483 4.224457 6.286897 23 H 3.327882 2.158288 2.511740 4.216474 5.695634 6 7 8 9 10 6 C 0.000000 7 H 1.081608 0.000000 8 C 1.393892 2.216869 0.000000 9 H 2.216451 2.685779 1.081629 0.000000 10 O 2.321745 3.312770 2.321849 3.312417 0.000000 11 C 1.479278 2.227091 2.317741 3.330384 1.400221 12 C 2.317723 3.330947 1.479679 2.227217 1.399903 13 O 2.440261 2.824053 3.493828 4.474126 2.275286 14 C 2.841665 3.490115 3.165701 3.992995 3.270205 15 H 3.455612 4.120397 3.922871 4.861431 3.364340 16 C 3.166416 3.992776 2.839244 3.488357 3.270332 17 H 3.923294 4.861193 3.452486 4.117397 3.364421 18 C 3.181741 3.441460 2.819545 2.768992 4.634488 19 H 4.255098 4.492462 3.862167 3.748812 5.574306 20 H 3.333089 3.435635 2.799518 2.346713 4.958530 21 C 2.821141 2.769133 3.182632 3.444095 4.634851 22 H 3.864519 3.749829 4.255876 4.494622 5.575314 23 H 2.799947 2.345636 3.334508 3.439317 4.958138 11 12 13 14 15 11 C 0.000000 12 C 2.283553 0.000000 13 O 1.201743 3.418298 0.000000 14 C 2.991769 3.485038 3.566279 0.000000 15 H 3.137638 3.936800 3.411619 1.086681 0.000000 16 C 3.486188 2.990032 4.360075 1.403082 2.159572 17 H 3.938309 3.134765 4.771780 2.159588 2.482351 18 C 4.368041 3.940270 5.316311 2.915380 4.001076 19 H 5.374418 4.865024 6.286237 3.462622 4.498724 20 H 4.688390 4.077514 5.694111 3.848874 4.929233 21 C 3.940358 4.369082 4.612989 2.512833 3.484612 22 H 4.866238 5.375497 5.411616 2.965175 3.818266 23 H 4.076062 4.689596 4.677823 3.393379 4.296751 16 17 18 19 20 16 C 0.000000 17 H 1.086651 0.000000 18 C 2.512465 3.484127 0.000000 19 H 2.963656 3.816489 1.098001 0.000000 20 H 3.393530 4.296775 1.095116 1.748013 0.000000 21 C 2.915470 4.001139 1.558213 2.182867 2.204738 22 H 3.463416 4.499552 2.182774 2.284073 2.901829 23 H 3.848618 4.928926 2.204864 2.902696 2.350051 21 22 23 21 C 0.000000 22 H 1.098025 0.000000 23 H 1.095106 1.747951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309682 -1.365646 0.295978 2 6 0 1.312303 1.365256 0.300205 3 1 0 1.159386 2.439972 0.235212 4 1 0 1.156907 -2.440289 0.229324 5 8 0 -1.937345 -2.241691 0.016436 6 6 0 -0.381873 0.697033 -1.056112 7 1 0 -0.004334 1.342984 -1.837194 8 6 0 -0.381626 -0.696858 -1.055400 9 1 0 -0.005891 -1.342794 -1.837393 10 8 0 -2.070057 0.000693 0.377639 11 6 0 -1.508349 1.142326 -0.206977 12 6 0 -1.509010 -1.141227 -0.206289 13 8 0 -1.936454 2.242986 0.015422 14 6 0 0.934833 0.699869 1.462090 15 1 0 0.429304 1.238630 2.258992 16 6 0 0.934485 -0.703212 1.460374 17 1 0 0.428585 -1.243718 2.255818 18 6 0 2.396587 -0.778880 -0.581441 19 1 0 3.355989 -1.142914 -0.190758 20 1 0 2.322668 -1.173469 -1.600320 21 6 0 2.397518 0.779332 -0.579617 22 1 0 3.357857 1.141158 -0.189116 23 1 0 2.323073 1.176579 -1.597413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240453 0.8476553 0.6466957 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 813.3639052739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 275827195. SCF Done: E(RB+HF-LYP) = -612.683396523 A.U. after 16 cycles Convg = 0.6129D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085258 -0.000067495 -0.000133774 2 6 0.000078976 0.000001595 0.000044680 3 1 -0.000008446 0.000003457 0.000002532 4 1 0.000010436 -0.000023776 -0.000006125 5 8 0.000001488 0.000002560 -0.000037765 6 6 -0.000018433 0.000038504 0.000027251 7 1 0.000017265 -0.000007803 0.000014844 8 6 0.000042172 0.000006553 -0.000013339 9 1 0.000017394 -0.000016355 -0.000036152 10 8 -0.000037679 -0.000036718 -0.000004885 11 6 0.000026032 0.000064969 0.000039951 12 6 -0.000006480 0.000035440 0.000022217 13 8 -0.000009956 -0.000003215 -0.000001868 14 6 -0.000063188 0.000001709 0.000007659 15 1 -0.000009770 -0.000019541 0.000015174 16 6 0.000090636 0.000069943 0.000071939 17 1 -0.000016748 0.000012823 -0.000005800 18 6 0.000009361 -0.000036567 0.000014433 19 1 0.000007277 -0.000005445 -0.000004106 20 1 -0.000001443 -0.000004038 -0.000016001 21 6 -0.000041797 -0.000011057 -0.000028366 22 1 0.000006478 -0.000002841 0.000016440 23 1 -0.000008317 -0.000002704 0.000011059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133774 RMS 0.000035534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127528 RMS 0.000019267 Search for a saddle point. Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 Eigenvalues --- -0.01412 0.00212 0.00604 0.00865 0.01234 Eigenvalues --- 0.01392 0.01425 0.01568 0.01780 0.01916 Eigenvalues --- 0.02038 0.02089 0.02179 0.02185 0.02293 Eigenvalues --- 0.02393 0.03012 0.03325 0.04657 0.05063 Eigenvalues --- 0.05388 0.05749 0.07617 0.09263 0.09381 Eigenvalues --- 0.09453 0.10825 0.12175 0.12247 0.14351 Eigenvalues --- 0.14535 0.15428 0.15642 0.15940 0.19179 Eigenvalues --- 0.19274 0.21707 0.24208 0.24997 0.25047 Eigenvalues --- 0.25377 0.25609 0.27827 0.30351 0.30963 Eigenvalues --- 0.32110 0.33752 0.33922 0.33927 0.33947 Eigenvalues --- 0.34023 0.34491 0.35200 0.35203 0.35877 Eigenvalues --- 0.38216 0.39140 0.40591 0.43932 0.44491 Eigenvalues --- 0.45359 1.04037 1.041171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00357 0.36408 0.14670 0.16135 -0.06937 R6 R7 R8 R9 R10 1 -0.01307 -0.00309 0.36896 0.16208 0.16810 R11 R12 R13 R14 R15 1 -0.06903 -0.01198 0.24531 0.24393 0.00047 R16 R17 R18 R19 R20 1 -0.00757 -0.08046 -0.00411 0.16386 0.15811 R21 R22 R23 R24 R25 1 0.01589 0.00182 -0.00736 -0.00467 0.15989 R26 R27 R28 R29 R30 1 0.15387 0.01267 -0.01324 -0.00089 -0.00587 R31 R32 R33 R34 R35 1 -0.00092 -0.00033 0.06287 0.00000 0.00103 R36 R37 R38 R39 A1 1 -0.00013 0.00026 0.00073 -0.00015 0.01995 A2 A3 A4 A5 A6 1 0.00907 0.04465 0.02081 0.00872 0.04447 A7 A8 A9 A10 A11 1 0.04625 0.02236 0.01194 0.04556 0.01237 A12 A13 A14 A15 A16 1 0.02510 -0.00833 -0.00421 0.00141 0.00286 A17 A18 A19 A20 A21 1 -0.00161 0.00452 -0.00286 -0.00169 0.01626 A22 A23 A24 A25 A26 1 -0.01592 0.01613 -0.00182 -0.01600 -0.00981 A27 A28 A29 A30 A31 1 -0.00100 0.01557 -0.00534 -0.00459 0.00315 A32 A33 A34 A35 A36 1 0.01515 -0.01062 -0.00137 -0.00391 0.00342 A37 D1 D2 D3 D4 1 -0.00464 0.04829 0.03856 -0.13655 -0.14628 D5 D6 D7 D8 D9 1 -0.05613 -0.06837 -0.05325 0.12696 0.11472 D10 D11 D12 D13 D14 1 0.12984 -0.04054 -0.04876 0.14708 0.13886 D15 D16 D17 D18 D19 1 0.05617 0.05900 0.07104 -0.12987 -0.12704 D20 D21 D22 D23 D24 1 -0.11500 0.00403 -0.18195 0.18540 -0.00059 D25 D26 D27 D28 D29 1 0.14667 0.15524 -0.02831 -0.01974 0.02225 D30 D31 D32 D33 D34 1 0.02908 -0.15604 -0.14921 0.04908 0.04145 D35 D36 D37 D38 D39 1 -0.04333 -0.04938 -0.00161 0.00599 -0.00771 D40 D41 D42 D43 D44 1 -0.00011 -0.00059 -0.00699 -0.01302 0.00498 D45 D46 D47 D48 D49 1 -0.00142 -0.00745 0.01244 0.00604 0.00000 RFO step: Lambda0=1.341852043D-09 Lambda=-5.83371667D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073840 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R2 4.28181 0.00000 0.00000 0.00309 0.00309 4.28490 R3 4.73659 0.00000 0.00000 0.00288 0.00288 4.73947 R4 5.42706 -0.00002 0.00000 0.00112 0.00112 5.42818 R5 2.62897 0.00013 0.00000 0.00014 0.00014 2.62911 R6 2.86312 0.00000 0.00000 -0.00004 -0.00004 2.86308 R7 2.05505 0.00000 0.00000 0.00000 0.00000 2.05504 R8 4.29112 -0.00001 0.00000 -0.00282 -0.00282 4.28830 R9 4.74412 -0.00002 0.00000 -0.00180 -0.00180 4.74232 R10 5.43210 -0.00001 0.00000 -0.00178 -0.00178 5.43033 R11 2.62883 0.00000 0.00000 0.00009 0.00009 2.62892 R12 2.86285 0.00003 0.00000 0.00010 0.00010 2.86295 R13 5.02853 0.00001 0.00000 -0.00228 -0.00228 5.02625 R14 5.02011 0.00001 0.00000 0.00309 0.00309 5.02321 R15 2.27090 0.00003 0.00000 0.00004 0.00004 2.27093 R16 2.04394 0.00002 0.00000 0.00008 0.00008 2.04402 R17 2.63407 0.00006 0.00000 0.00009 0.00009 2.63417 R18 2.79543 0.00003 0.00000 0.00030 0.00030 2.79573 R19 5.36997 -0.00002 0.00000 -0.00201 -0.00201 5.36796 R20 5.33118 0.00000 0.00000 -0.00047 -0.00047 5.33071 R21 5.29113 0.00001 0.00000 0.00031 0.00031 5.29144 R22 5.23290 0.00003 0.00000 0.00118 0.00118 5.23408 R23 2.04398 0.00003 0.00000 0.00005 0.00005 2.04403 R24 2.79619 0.00001 0.00000 -0.00019 -0.00019 2.79600 R25 5.36539 0.00001 0.00000 0.00060 0.00060 5.36599 R26 5.32817 0.00000 0.00000 0.00146 0.00146 5.32962 R27 5.29032 0.00002 0.00000 0.00123 0.00123 5.29155 R28 5.23264 0.00002 0.00000 0.00119 0.00119 5.23382 R29 2.64603 0.00000 0.00000 -0.00019 -0.00019 2.64584 R30 2.64543 0.00000 0.00000 0.00017 0.00017 2.64560 R31 2.27097 -0.00001 0.00000 -0.00002 -0.00002 2.27095 R32 2.05353 -0.00001 0.00000 -0.00002 -0.00002 2.05351 R33 2.65144 0.00004 0.00000 0.00010 0.00010 2.65154 R34 2.05347 0.00001 0.00000 0.00004 0.00004 2.05351 R35 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R36 2.06947 0.00000 0.00000 -0.00001 -0.00001 2.06946 R37 2.94460 0.00004 0.00000 0.00010 0.00010 2.94470 R38 2.07497 0.00000 0.00000 -0.00001 -0.00001 2.07496 R39 2.06945 -0.00001 0.00000 -0.00001 -0.00001 2.06944 A1 2.07596 0.00003 0.00000 0.00032 0.00032 2.07627 A2 2.03531 0.00000 0.00000 0.00010 0.00010 2.03541 A3 2.08722 -0.00003 0.00000 0.00019 0.00019 2.08741 A4 2.07654 0.00000 0.00000 -0.00013 -0.00013 2.07641 A5 2.03559 0.00001 0.00000 -0.00007 -0.00007 2.03552 A6 2.08799 -0.00002 0.00000 -0.00030 -0.00030 2.08768 A7 2.21120 0.00000 0.00000 -0.00025 -0.00025 2.21095 A8 2.09504 0.00000 0.00000 -0.00020 -0.00021 2.09484 A9 1.87639 0.00000 0.00000 -0.00013 -0.00013 1.87626 A10 2.21040 0.00002 0.00000 0.00031 0.00030 2.21071 A11 1.87598 -0.00001 0.00000 0.00013 0.00013 1.87612 A12 2.09463 -0.00001 0.00000 0.00006 0.00006 2.09470 A13 1.90725 0.00004 0.00000 0.00010 0.00010 1.90735 A14 1.87519 -0.00003 0.00000 -0.00004 -0.00004 1.87515 A15 2.28261 0.00000 0.00000 -0.00012 -0.00012 2.28248 A16 2.12536 0.00003 0.00000 0.00017 0.00017 2.12552 A17 2.28226 -0.00002 0.00000 0.00007 0.00007 2.28234 A18 2.12566 0.00002 0.00000 -0.00002 -0.00002 2.12564 A19 1.87523 -0.00001 0.00000 -0.00005 -0.00005 1.87517 A20 2.09623 -0.00003 0.00000 -0.00017 -0.00017 2.09606 A21 2.06844 0.00001 0.00000 -0.00002 -0.00002 2.06842 A22 2.09044 0.00002 0.00000 0.00007 0.00007 2.09051 A23 2.06817 0.00001 0.00000 0.00021 0.00021 2.06838 A24 2.09600 0.00000 0.00000 0.00006 0.00006 2.09606 A25 2.09050 -0.00001 0.00000 0.00000 0.00000 2.09050 A26 1.86750 0.00000 0.00000 -0.00008 -0.00008 1.86742 A27 1.92926 -0.00002 0.00000 -0.00008 -0.00008 1.92918 A28 1.96820 0.00001 0.00000 0.00009 0.00009 1.96829 A29 1.84477 0.00000 0.00000 -0.00006 -0.00006 1.84471 A30 1.90774 0.00000 0.00000 -0.00002 -0.00002 1.90772 A31 1.94062 0.00002 0.00000 0.00013 0.00013 1.94075 A32 1.96819 0.00003 0.00000 0.00011 0.00011 1.96830 A33 1.86766 -0.00002 0.00000 -0.00012 -0.00012 1.86754 A34 1.92919 -0.00001 0.00000 -0.00011 -0.00011 1.92908 A35 1.90759 0.00001 0.00000 0.00009 0.00009 1.90768 A36 1.94080 0.00000 0.00000 0.00001 0.00001 1.94081 A37 1.84466 0.00000 0.00000 0.00001 0.00001 1.84467 D1 -2.96711 -0.00001 0.00000 0.00001 0.00001 -2.96711 D2 -0.08027 0.00002 0.00000 0.00119 0.00119 -0.07908 D3 0.61921 -0.00004 0.00000 -0.00153 -0.00153 0.61768 D4 -2.77712 -0.00001 0.00000 -0.00035 -0.00035 -2.77747 D5 -1.19467 -0.00001 0.00000 -0.00053 -0.00053 -1.19521 D6 0.80590 -0.00002 0.00000 -0.00069 -0.00069 0.80521 D7 2.99035 -0.00001 0.00000 -0.00051 -0.00051 2.98984 D8 1.51226 0.00002 0.00000 0.00103 0.00103 1.51328 D9 -2.77035 0.00001 0.00000 0.00087 0.00087 -2.76949 D10 -0.58590 0.00003 0.00000 0.00105 0.00105 -0.58485 D11 0.07730 0.00000 0.00000 0.00079 0.00079 0.07809 D12 2.96602 0.00000 0.00000 0.00028 0.00028 2.96631 D13 2.77829 0.00000 0.00000 -0.00048 -0.00048 2.77781 D14 -0.61618 -0.00001 0.00000 -0.00099 -0.00099 -0.61716 D15 -2.98862 0.00000 0.00000 -0.00072 -0.00072 -2.98934 D16 1.19650 -0.00001 0.00000 -0.00083 -0.00083 1.19567 D17 -0.80400 0.00001 0.00000 -0.00072 -0.00072 -0.80471 D18 0.58353 0.00001 0.00000 0.00053 0.00053 0.58406 D19 -1.51454 -0.00001 0.00000 0.00043 0.00043 -1.51411 D20 2.76815 0.00001 0.00000 0.00054 0.00054 2.76869 D21 -0.00290 0.00000 0.00000 0.00192 0.00192 -0.00098 D22 -2.66669 0.00000 0.00000 0.00083 0.00083 -2.66586 D23 2.66452 0.00000 0.00000 0.00058 0.00058 2.66510 D24 0.00073 0.00000 0.00000 -0.00051 -0.00051 0.00022 D25 2.80089 0.00000 0.00000 -0.00084 -0.00084 2.80005 D26 -0.34908 0.00000 0.00000 -0.00101 -0.00101 -0.35009 D27 0.09597 0.00000 0.00000 0.00041 0.00041 0.09638 D28 -3.05399 0.00000 0.00000 0.00024 0.00024 -3.05375 D29 3.05328 0.00000 0.00000 0.00030 0.00030 3.05358 D30 -0.09720 0.00000 0.00000 0.00045 0.00045 -0.09675 D31 0.35183 -0.00001 0.00000 -0.00079 -0.00079 0.35104 D32 -2.79865 -0.00001 0.00000 -0.00063 -0.00063 -2.79929 D33 -0.15938 0.00000 0.00000 -0.00013 -0.00013 -0.15951 D34 2.98967 0.00000 0.00000 0.00002 0.00002 2.98969 D35 -2.98969 0.00000 0.00000 -0.00004 -0.00004 -2.98973 D36 0.15982 0.00000 0.00000 -0.00018 -0.00018 0.15964 D37 -0.00174 0.00003 0.00000 0.00152 0.00152 -0.00022 D38 -2.88941 0.00000 0.00000 0.00033 0.00033 -2.88908 D39 2.88784 0.00002 0.00000 0.00098 0.00098 2.88882 D40 0.00017 -0.00001 0.00000 -0.00021 -0.00021 -0.00004 D41 0.00102 0.00000 0.00000 -0.00055 -0.00055 0.00047 D42 2.07599 0.00000 0.00000 -0.00056 -0.00056 2.07543 D43 -2.17728 0.00000 0.00000 -0.00049 -0.00049 -2.17777 D44 -2.07387 0.00001 0.00000 -0.00049 -0.00049 -2.07435 D45 0.00111 0.00000 0.00000 -0.00050 -0.00050 0.00060 D46 2.03102 0.00000 0.00000 -0.00043 -0.00043 2.03059 D47 2.17928 0.00000 0.00000 -0.00048 -0.00048 2.17881 D48 -2.02893 -0.00001 0.00000 -0.00049 -0.00049 -2.02942 D49 0.00099 0.00000 0.00000 -0.00042 -0.00042 0.00056 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003022 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-2.910029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032481 0.011566 -0.008132 2 6 0 -0.033390 0.012023 2.723117 3 1 0 0.132933 0.006990 3.797793 4 1 0 0.133597 0.006416 -1.082856 5 8 0 3.090351 0.944425 -0.885116 6 6 0 2.039289 -0.625090 2.054034 7 1 0 1.976492 -1.490492 2.699872 8 6 0 2.038785 -0.624646 0.660093 9 1 0 1.976353 -1.489856 0.013957 10 8 0 3.081652 1.329057 1.357366 11 6 0 2.774816 0.578933 2.499075 12 6 0 2.774355 0.579675 0.215452 13 8 0 3.091385 0.943133 3.599669 14 6 0 -0.110220 1.231952 2.058884 15 1 0 0.067353 2.158323 2.598477 16 6 0 -0.109894 1.231766 0.655749 17 1 0 0.067896 2.158003 0.116001 18 6 0 -0.720082 -1.204439 0.578378 19 1 0 -1.756256 -1.193532 0.215275 20 1 0 -0.277144 -2.124429 0.182531 21 6 0 -0.720253 -1.204332 2.136644 22 1 0 -1.756541 -1.193999 2.499479 23 1 0 -0.276900 -2.123987 2.532771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731249 0.000000 3 H 3.809520 1.087482 0.000000 4 H 1.087493 3.809638 4.880649 0.000000 5 O 3.375116 4.862764 5.617361 3.108272 0.000000 6 C 2.991671 2.269269 2.659777 3.724317 3.493811 7 H 3.691265 2.509525 2.616600 4.466097 4.474555 8 C 2.267473 2.992545 3.725104 2.658166 2.440378 9 H 2.508022 3.692459 4.467232 2.614876 2.824013 10 O 3.646668 3.647374 4.049504 4.049084 2.275246 11 C 3.806430 2.873604 2.998888 4.487097 3.418464 12 C 2.872467 3.807104 4.487565 2.997971 1.201726 13 O 4.862363 3.376318 3.109349 5.617115 4.484785 14 C 2.401653 1.391163 2.140902 3.381111 4.358149 15 H 3.378304 2.152275 2.463918 4.264657 4.769432 16 C 1.391265 2.401591 3.381048 2.140915 3.563481 17 H 2.152365 3.378246 4.264585 2.463919 3.407380 18 C 1.515076 2.559537 3.543985 2.225901 4.612898 19 H 2.115082 3.272751 4.224302 2.587773 5.410298 20 H 2.158399 3.328426 4.216779 2.512053 4.679504 21 C 2.559590 1.515008 2.225903 3.544030 5.316850 22 H 3.273207 2.115125 2.588070 4.224541 6.286550 23 H 3.328140 2.158255 2.511833 4.216620 5.695216 6 7 8 9 10 6 C 0.000000 7 H 1.081651 0.000000 8 C 1.393942 2.216815 0.000000 9 H 2.216686 2.685915 1.081655 0.000000 10 O 2.321757 3.312636 2.321792 3.312507 0.000000 11 C 1.479436 2.227141 2.317801 3.330652 1.400119 12 C 2.317793 3.330843 1.479580 2.227188 1.399990 13 O 2.440331 2.824031 3.493852 4.474378 2.275292 14 C 2.840602 3.489547 3.165722 3.992963 3.269496 15 H 3.454322 4.119337 3.922855 4.861403 3.363634 16 C 3.165771 3.992760 2.839561 3.488775 3.269204 17 H 3.922751 4.861136 3.453053 4.118191 3.363162 18 C 3.182347 3.442975 2.820315 2.769620 4.634501 19 H 4.255623 4.493864 3.863137 3.749761 5.574332 20 H 3.334127 3.437697 2.800168 2.347200 4.958660 21 C 2.820890 2.769756 3.182535 3.443691 4.634632 22 H 3.863989 3.750147 4.255820 4.494425 5.574795 23 H 2.800109 2.346703 3.334268 3.438560 4.958322 11 12 13 14 15 11 C 0.000000 12 C 2.283623 0.000000 13 O 1.201734 3.418411 0.000000 14 C 2.990591 3.484893 3.564787 0.000000 15 H 3.136034 3.936851 3.409375 1.086672 0.000000 16 C 3.485053 2.989645 4.358688 1.403135 2.159657 17 H 3.936994 3.134634 4.770045 2.159651 2.482477 18 C 4.368501 3.940287 5.316722 2.915446 4.001127 19 H 5.374755 4.865254 6.286420 3.462846 4.498904 20 H 4.689243 4.077365 5.695064 3.848877 4.929243 21 C 3.940418 4.368746 4.613093 2.512700 3.484402 22 H 4.865849 5.375102 5.411112 2.964748 3.817650 23 H 4.076748 4.689340 4.678764 3.393328 4.296627 16 17 18 19 20 16 C 0.000000 17 H 1.086670 0.000000 18 C 2.512650 3.484353 0.000000 19 H 2.964220 3.817090 1.098008 0.000000 20 H 3.393516 4.296825 1.095112 1.747974 0.000000 21 C 2.915503 4.001184 1.558266 2.182906 2.204877 22 H 3.463398 4.499495 2.182885 2.284204 2.902165 23 H 3.848660 4.929006 2.204911 2.902590 2.350240 21 22 23 21 C 0.000000 22 H 1.098021 0.000000 23 H 1.095100 1.747949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310438 -1.365676 0.297368 2 6 0 1.311417 1.365572 0.298829 3 1 0 1.158720 2.440282 0.233257 4 1 0 1.157775 -2.440366 0.231223 5 8 0 -1.936709 -2.242230 0.016132 6 6 0 -0.381762 0.697025 -1.056078 7 1 0 -0.005024 1.343022 -1.837568 8 6 0 -0.381610 -0.696917 -1.055838 9 1 0 -0.005425 -1.342893 -1.837617 10 8 0 -2.069829 0.000174 0.377583 11 6 0 -1.508497 1.141971 -0.206830 12 6 0 -1.508593 -1.141652 -0.206558 13 8 0 -1.936700 2.242555 0.015703 14 6 0 0.934133 0.701081 1.461346 15 1 0 0.428371 1.240526 2.257625 16 6 0 0.933743 -0.702054 1.460692 17 1 0 0.427709 -1.241951 2.256489 18 6 0 2.397127 -0.779061 -0.580383 19 1 0 3.356631 -1.142370 -0.189258 20 1 0 2.323535 -1.174638 -1.598898 21 6 0 2.397419 0.779205 -0.579820 22 1 0 3.357319 1.141834 -0.189000 23 1 0 2.323404 1.175602 -1.597973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240275 0.8477648 0.6467197 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 813.3705641566 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 275827195. SCF Done: E(RB+HF-LYP) = -612.683396728 A.U. after 8 cycles Convg = 0.4046D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015256 0.000023747 0.000011862 2 6 0.000021220 -0.000000317 -0.000000158 3 1 -0.000000351 -0.000003789 0.000004702 4 1 0.000011148 -0.000005699 0.000002161 5 8 0.000001522 0.000006751 -0.000005123 6 6 0.000019235 0.000009357 0.000004161 7 1 0.000006144 0.000005912 0.000005339 8 6 0.000041217 0.000008119 0.000001908 9 1 0.000008630 -0.000000355 -0.000011848 10 8 -0.000020470 -0.000002268 0.000000191 11 6 0.000000953 0.000016715 0.000003119 12 6 -0.000003746 0.000005872 0.000008299 13 8 -0.000002939 0.000005647 -0.000003158 14 6 -0.000017171 0.000014219 -0.000047464 15 1 -0.000003496 -0.000004688 -0.000000068 16 6 -0.000028295 -0.000003804 0.000032679 17 1 -0.000007006 -0.000005443 -0.000002067 18 6 -0.000002398 -0.000009116 0.000021548 19 1 0.000000645 -0.000010848 0.000000134 20 1 0.000000408 -0.000008403 -0.000004406 21 6 -0.000009923 -0.000018749 -0.000027731 22 1 0.000004933 -0.000005711 0.000004200 23 1 -0.000005005 -0.000017149 0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047464 RMS 0.000013313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040161 RMS 0.000006058 Search for a saddle point. Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 13 Eigenvalues --- -0.01429 0.00095 0.00589 0.00811 0.01253 Eigenvalues --- 0.01387 0.01425 0.01549 0.01790 0.01917 Eigenvalues --- 0.02037 0.02092 0.02183 0.02204 0.02322 Eigenvalues --- 0.02474 0.03019 0.03325 0.04656 0.05063 Eigenvalues --- 0.05392 0.05747 0.07623 0.09264 0.09378 Eigenvalues --- 0.09458 0.10831 0.12180 0.12243 0.14357 Eigenvalues --- 0.14533 0.15431 0.15642 0.15943 0.19191 Eigenvalues --- 0.19275 0.21707 0.24211 0.24995 0.25046 Eigenvalues --- 0.25371 0.25619 0.27826 0.30349 0.30951 Eigenvalues --- 0.32097 0.33752 0.33922 0.33927 0.33947 Eigenvalues --- 0.34023 0.34492 0.35200 0.35204 0.35885 Eigenvalues --- 0.38204 0.39190 0.40610 0.43932 0.44479 Eigenvalues --- 0.45381 1.04036 1.041031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00387 0.37410 0.15769 0.16755 -0.07260 R6 R7 R8 R9 R10 1 -0.01365 -0.00305 0.36076 0.16058 0.16243 R11 R12 R13 R14 R15 1 -0.06988 -0.01238 0.23301 0.25476 0.00074 R16 R17 R18 R19 R20 1 -0.00790 -0.08210 -0.00487 0.15925 0.15819 R21 R22 R23 R24 R25 1 0.01937 0.00652 -0.00735 -0.00709 0.16529 R26 R27 R28 R29 R30 1 0.16144 0.01782 -0.00423 -0.00077 -0.00440 R31 R32 R33 R34 R35 1 -0.00078 -0.00025 0.06260 -0.00016 0.00125 R36 R37 R38 R39 A1 1 -0.00009 0.00004 0.00072 0.00015 0.01877 A2 A3 A4 A5 A6 1 0.00916 0.04545 0.02034 0.00894 0.04414 A7 A8 A9 A10 A11 1 0.04414 0.02187 0.01168 0.04516 0.01346 A12 A13 A14 A15 A16 1 0.02524 -0.00942 -0.00388 0.00162 0.00231 A17 A18 A19 A20 A21 1 -0.00048 0.00333 -0.00280 -0.00080 0.01582 A22 A23 A24 A25 A26 1 -0.01659 0.01572 -0.00134 -0.01635 -0.00879 A27 A28 A29 A30 A31 1 -0.00006 0.01532 -0.00552 -0.00472 0.00183 A32 A33 A34 A35 A36 1 0.01404 -0.00954 -0.00030 -0.00370 0.00208 A37 D1 D2 D3 D4 1 -0.00436 0.04917 0.03812 -0.13573 -0.14677 D5 D6 D7 D8 D9 1 -0.05453 -0.06594 -0.05201 0.12825 0.11684 D10 D11 D12 D13 D14 1 0.13077 -0.03997 -0.04925 0.14561 0.13633 D15 D16 D17 D18 D19 1 0.05799 0.06051 0.07109 -0.12590 -0.12338 D20 D21 D22 D23 D24 1 -0.11281 0.01002 -0.17840 0.18451 -0.00391 D25 D26 D27 D28 D29 1 0.14229 0.14899 -0.02585 -0.01915 0.02516 D30 D31 D32 D33 D34 1 0.03220 -0.15512 -0.14808 0.04877 0.04279 D35 D36 D37 D38 D39 1 -0.04486 -0.05111 -0.00162 0.00717 -0.00854 D40 D41 D42 D43 D44 1 0.00025 -0.00390 -0.00949 -0.01585 0.00064 D45 D46 D47 D48 D49 1 -0.00496 -0.01131 0.00916 0.00357 -0.00279 RFO step: Lambda0=8.937473964D-10 Lambda=-2.64816317D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098933 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R2 4.28490 0.00001 0.00000 0.00482 0.00482 4.28972 R3 4.73947 0.00001 0.00000 0.00411 0.00411 4.74358 R4 5.42818 0.00000 0.00000 0.00306 0.00306 5.43123 R5 2.62911 -0.00001 0.00000 -0.00036 -0.00036 2.62875 R6 2.86308 0.00001 0.00000 -0.00010 -0.00010 2.86298 R7 2.05504 0.00001 0.00000 0.00003 0.00003 2.05507 R8 4.28830 0.00000 0.00000 -0.00497 -0.00497 4.28332 R9 4.74232 0.00000 0.00000 -0.00344 -0.00344 4.73887 R10 5.43033 0.00000 0.00000 -0.00311 -0.00311 5.42721 R11 2.62892 0.00001 0.00000 0.00026 0.00026 2.62918 R12 2.86295 0.00001 0.00000 0.00020 0.00020 2.86315 R13 5.02625 -0.00001 0.00000 -0.00550 -0.00550 5.02075 R14 5.02321 -0.00001 0.00000 0.00416 0.00416 5.02737 R15 2.27093 0.00001 0.00000 0.00003 0.00003 2.27096 R16 2.04402 0.00000 0.00000 0.00006 0.00006 2.04409 R17 2.63417 0.00001 0.00000 0.00002 0.00002 2.63419 R18 2.79573 0.00000 0.00000 0.00032 0.00032 2.79604 R19 5.36796 0.00001 0.00000 -0.00218 -0.00218 5.36578 R20 5.33071 0.00001 0.00000 -0.00120 -0.00120 5.32951 R21 5.29144 0.00001 0.00000 0.00030 0.00030 5.29174 R22 5.23408 0.00000 0.00000 0.00049 0.00050 5.23458 R23 2.04403 0.00001 0.00000 0.00001 0.00001 2.04404 R24 2.79600 -0.00001 0.00000 -0.00044 -0.00044 2.79557 R25 5.36599 0.00001 0.00000 0.00345 0.00345 5.36944 R26 5.32962 0.00001 0.00000 0.00260 0.00260 5.33223 R27 5.29155 0.00000 0.00000 0.00197 0.00197 5.29352 R28 5.23382 0.00001 0.00000 0.00168 0.00168 5.23550 R29 2.64584 -0.00001 0.00000 -0.00032 -0.00032 2.64552 R30 2.64560 -0.00001 0.00000 0.00030 0.00030 2.64590 R31 2.27095 0.00000 0.00000 -0.00002 -0.00002 2.27093 R32 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R33 2.65154 -0.00004 0.00000 -0.00021 -0.00021 2.65134 R34 2.05351 0.00000 0.00000 -0.00001 -0.00001 2.05350 R35 2.07493 0.00000 0.00000 0.00005 0.00005 2.07498 R36 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R37 2.94470 -0.00002 0.00000 -0.00016 -0.00016 2.94453 R38 2.07496 0.00000 0.00000 -0.00002 -0.00002 2.07493 R39 2.06944 0.00000 0.00000 0.00004 0.00004 2.06948 A1 2.07627 0.00000 0.00000 0.00009 0.00009 2.07637 A2 2.03541 0.00000 0.00000 0.00012 0.00012 2.03553 A3 2.08741 0.00000 0.00000 0.00022 0.00022 2.08764 A4 2.07641 0.00000 0.00000 -0.00019 -0.00019 2.07622 A5 2.03552 0.00000 0.00000 -0.00016 -0.00016 2.03536 A6 2.08768 0.00000 0.00000 -0.00038 -0.00038 2.08731 A7 2.21095 0.00000 0.00000 -0.00037 -0.00037 2.21058 A8 2.09484 0.00000 0.00000 -0.00032 -0.00032 2.09452 A9 1.87626 0.00000 0.00000 -0.00027 -0.00027 1.87600 A10 2.21071 0.00001 0.00000 0.00035 0.00034 2.21105 A11 1.87612 0.00000 0.00000 0.00025 0.00025 1.87637 A12 2.09470 0.00000 0.00000 0.00020 0.00020 2.09490 A13 1.90735 0.00001 0.00000 -0.00002 -0.00002 1.90733 A14 1.87515 -0.00001 0.00000 0.00004 0.00004 1.87519 A15 2.28248 0.00000 0.00000 -0.00018 -0.00018 2.28230 A16 2.12552 0.00000 0.00000 0.00014 0.00014 2.12566 A17 2.28234 0.00000 0.00000 0.00024 0.00024 2.28258 A18 2.12564 0.00000 0.00000 -0.00018 -0.00018 2.12546 A19 1.87517 0.00000 0.00000 -0.00006 -0.00006 1.87511 A20 2.09606 0.00000 0.00000 0.00004 0.00004 2.09610 A21 2.06842 0.00000 0.00000 -0.00019 -0.00019 2.06823 A22 2.09051 0.00000 0.00000 0.00001 0.00001 2.09052 A23 2.06838 0.00000 0.00000 -0.00007 -0.00007 2.06832 A24 2.09606 0.00000 0.00000 -0.00002 -0.00002 2.09604 A25 2.09050 0.00000 0.00000 0.00001 0.00001 2.09052 A26 1.86742 0.00000 0.00000 0.00009 0.00009 1.86751 A27 1.92918 0.00000 0.00000 0.00007 0.00007 1.92926 A28 1.96829 0.00000 0.00000 -0.00010 -0.00010 1.96819 A29 1.84471 0.00000 0.00000 -0.00009 -0.00009 1.84462 A30 1.90772 0.00000 0.00000 -0.00002 -0.00002 1.90770 A31 1.94075 0.00000 0.00000 0.00005 0.00005 1.94080 A32 1.96830 -0.00001 0.00000 -0.00017 -0.00017 1.96813 A33 1.86754 0.00000 0.00000 -0.00006 -0.00006 1.86748 A34 1.92908 0.00001 0.00000 0.00020 0.00020 1.92927 A35 1.90768 0.00000 0.00000 0.00006 0.00006 1.90775 A36 1.94081 0.00000 0.00000 -0.00009 -0.00009 1.94072 A37 1.84467 0.00000 0.00000 0.00007 0.00007 1.84474 D1 -2.96711 0.00000 0.00000 0.00119 0.00119 -2.96592 D2 -0.07908 0.00000 0.00000 0.00086 0.00086 -0.07822 D3 0.61768 0.00001 0.00000 0.00006 0.00006 0.61774 D4 -2.77747 0.00000 0.00000 -0.00027 -0.00027 -2.77774 D5 -1.19521 0.00000 0.00000 -0.00089 -0.00089 -1.19610 D6 0.80521 0.00000 0.00000 -0.00091 -0.00091 0.80430 D7 2.98984 0.00000 0.00000 -0.00086 -0.00086 2.98898 D8 1.51328 0.00000 0.00000 0.00020 0.00020 1.51348 D9 -2.76949 0.00000 0.00000 0.00018 0.00018 -2.76931 D10 -0.58485 0.00000 0.00000 0.00022 0.00023 -0.58463 D11 0.07809 0.00000 0.00000 0.00123 0.00123 0.07933 D12 2.96631 0.00000 0.00000 0.00064 0.00064 2.96694 D13 2.77781 0.00000 0.00000 -0.00062 -0.00062 2.77719 D14 -0.61716 0.00000 0.00000 -0.00121 -0.00121 -0.61838 D15 -2.98934 0.00000 0.00000 -0.00039 -0.00039 -2.98973 D16 1.19567 0.00000 0.00000 -0.00033 -0.00033 1.19534 D17 -0.80471 0.00000 0.00000 -0.00048 -0.00048 -0.80519 D18 0.58406 0.00000 0.00000 0.00143 0.00143 0.58549 D19 -1.51411 0.00000 0.00000 0.00149 0.00149 -1.51262 D20 2.76869 0.00000 0.00000 0.00134 0.00134 2.77003 D21 -0.00098 0.00000 0.00000 0.00312 0.00312 0.00214 D22 -2.66586 0.00000 0.00000 0.00133 0.00132 -2.66454 D23 2.66510 0.00000 0.00000 0.00095 0.00095 2.66605 D24 0.00022 0.00000 0.00000 -0.00084 -0.00084 -0.00063 D25 2.80005 0.00000 0.00000 -0.00113 -0.00113 2.79892 D26 -0.35009 0.00000 0.00000 -0.00145 -0.00145 -0.35154 D27 0.09638 0.00000 0.00000 0.00089 0.00089 0.09727 D28 -3.05375 0.00000 0.00000 0.00056 0.00056 -3.05319 D29 3.05358 0.00000 0.00000 0.00026 0.00026 3.05383 D30 -0.09675 0.00000 0.00000 0.00054 0.00054 -0.09621 D31 0.35104 -0.00001 0.00000 -0.00144 -0.00144 0.34960 D32 -2.79929 -0.00001 0.00000 -0.00116 -0.00116 -2.80044 D33 -0.15951 0.00000 0.00000 -0.00055 -0.00055 -0.16006 D34 2.98969 0.00000 0.00000 -0.00026 -0.00026 2.98943 D35 -2.98973 0.00000 0.00000 0.00028 0.00028 -2.98945 D36 0.15964 0.00000 0.00000 0.00003 0.00003 0.15967 D37 -0.00022 0.00000 0.00000 0.00051 0.00051 0.00029 D38 -2.88908 0.00000 0.00000 0.00084 0.00084 -2.88824 D39 2.88882 0.00000 0.00000 -0.00008 -0.00008 2.88874 D40 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00022 D41 0.00047 0.00000 0.00000 -0.00099 -0.00099 -0.00051 D42 2.07543 0.00000 0.00000 -0.00112 -0.00112 2.07431 D43 -2.17777 0.00000 0.00000 -0.00105 -0.00105 -2.17882 D44 -2.07435 0.00000 0.00000 -0.00102 -0.00102 -2.07538 D45 0.00060 0.00000 0.00000 -0.00116 -0.00116 -0.00056 D46 2.03059 0.00000 0.00000 -0.00109 -0.00109 2.02950 D47 2.17881 0.00000 0.00000 -0.00093 -0.00093 2.17788 D48 -2.02942 0.00000 0.00000 -0.00106 -0.00106 -2.03049 D49 0.00056 0.00000 0.00000 -0.00099 -0.00099 -0.00043 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003354 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-1.319319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033742 0.012140 -0.008364 2 6 0 -0.031877 0.011309 2.722440 3 1 0 0.134708 0.006023 3.797089 4 1 0 0.132615 0.007189 -1.083044 5 8 0 3.091760 0.943038 -0.884933 6 6 0 2.038739 -0.624521 2.054670 7 1 0 1.976799 -1.489798 2.700814 8 6 0 2.039702 -0.625164 0.660718 9 1 0 1.976824 -1.490577 0.014888 10 8 0 3.081506 1.329211 1.357320 11 6 0 2.774386 0.579813 2.499221 12 6 0 2.774996 0.578876 0.215626 13 8 0 3.090432 0.944570 3.599770 14 6 0 -0.109986 1.231669 2.058860 15 1 0 0.067986 2.157850 2.598646 16 6 0 -0.110756 1.231977 0.655833 17 1 0 0.066822 2.158350 0.116262 18 6 0 -0.720696 -1.204230 0.578012 19 1 0 -1.757104 -1.193543 0.215488 20 1 0 -0.277785 -2.123993 0.181612 21 6 0 -0.720021 -1.204560 2.136192 22 1 0 -1.756068 -1.193450 2.499656 23 1 0 -0.277142 -2.124721 2.531738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730805 0.000000 3 H 3.809185 1.087496 0.000000 4 H 1.087491 3.809041 4.880134 0.000000 5 O 3.376937 4.861930 5.616358 3.109920 0.000000 6 C 2.992762 2.266638 2.656867 3.725267 3.493903 7 H 3.692931 2.507703 2.613924 4.467613 4.474305 8 C 2.270021 2.991193 3.723469 2.660368 2.440311 9 H 2.510194 3.690716 4.465226 2.617225 2.824047 10 O 3.647538 3.646035 4.048076 4.049578 2.275287 11 C 3.807337 2.871957 2.996931 4.487703 3.418355 12 C 2.874086 3.805888 4.486218 2.999258 1.201742 13 O 4.862974 3.374832 3.107428 5.617483 4.484703 14 C 2.401349 1.391301 2.140917 3.380794 4.358944 15 H 3.378005 2.152425 2.463955 4.264312 4.770146 16 C 1.391076 2.401482 3.380933 2.140802 3.565607 17 H 2.152176 3.378120 4.264459 2.463769 3.410223 18 C 1.515025 2.559411 3.543852 2.225934 4.613652 19 H 2.115127 3.273055 4.224427 2.588239 5.411782 20 H 2.158406 3.328032 4.216491 2.511916 4.679533 21 C 2.559386 1.515113 2.225905 3.543840 5.316864 22 H 3.272616 2.115163 2.587877 4.224263 6.286609 23 H 3.328294 2.158506 2.512131 4.216586 5.695111 6 7 8 9 10 6 C 0.000000 7 H 1.081685 0.000000 8 C 1.393953 2.216651 0.000000 9 H 2.216888 2.685926 1.081660 0.000000 10 O 2.321795 3.312426 2.321679 3.312650 0.000000 11 C 1.479603 2.227123 2.317720 3.330845 1.399949 12 C 2.317827 3.330569 1.479350 2.227108 1.400148 13 O 2.440377 2.823907 3.493727 4.474532 2.275216 14 C 2.839450 3.489006 3.166036 3.992896 3.269142 15 H 3.452733 4.118172 3.922804 4.861119 3.362860 16 C 3.166016 3.993482 2.841385 3.490144 3.269873 17 H 3.923041 4.861780 3.454944 4.119836 3.363928 18 C 3.182933 3.444462 2.821693 2.770508 4.634909 19 H 4.256148 4.495180 3.864844 3.751092 5.574963 20 H 3.335122 3.439728 2.801210 2.347823 4.959006 21 C 2.820257 2.770018 3.182577 3.443067 4.634463 22 H 3.862933 3.750011 4.255880 4.494089 5.574125 23 H 2.800267 2.347757 3.334240 3.437592 4.958772 11 12 13 14 15 11 C 0.000000 12 C 2.283595 0.000000 13 O 1.201724 3.418429 0.000000 14 C 2.989722 3.485221 3.563636 0.000000 15 H 3.134435 3.936984 3.407268 1.086671 0.000000 16 C 3.485318 2.991302 4.358551 1.403026 2.159562 17 H 3.937153 3.136689 4.769728 2.159557 2.482384 18 C 4.369148 3.940895 5.317242 2.915387 4.001070 19 H 5.375373 4.866354 6.286772 3.463044 4.499137 20 H 4.690163 4.077515 5.696031 3.848725 4.929076 21 C 3.940389 4.368565 4.613065 2.512635 3.484339 22 H 4.865129 5.374800 5.410170 2.963965 3.816829 23 H 4.077670 4.689281 4.679935 3.393657 4.296976 16 17 18 19 20 16 C 0.000000 17 H 1.086664 0.000000 18 C 2.512606 3.484300 0.000000 19 H 2.964375 3.817295 1.098034 0.000000 20 H 3.393424 4.296683 1.095110 1.747933 0.000000 21 C 2.915369 4.001050 1.558180 2.182834 2.204838 22 H 3.462576 4.498673 2.182848 2.284168 2.902509 23 H 3.848913 4.929253 2.204788 2.902137 2.350126 21 22 23 21 C 0.000000 22 H 1.098008 0.000000 23 H 1.095124 1.748004 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311940 1.365293 0.298935 2 6 0 -1.309791 -1.365510 0.296913 3 1 0 -1.156539 -2.440105 0.230516 4 1 0 -1.159343 2.440028 0.233378 5 8 0 1.936654 2.242777 0.015447 6 6 0 0.381751 -0.697015 -1.055657 7 1 0 0.006133 -1.343096 -1.837663 8 6 0 0.382043 0.696938 -1.056321 9 1 0 0.005162 1.342829 -1.837841 10 8 0 2.069717 0.000484 0.377869 11 6 0 1.508841 -1.141444 -0.206319 12 6 0 1.508461 1.142151 -0.206943 13 8 0 1.937164 -2.241926 0.016434 14 6 0 -0.933839 -0.702071 1.460625 15 1 0 -0.427610 -1.241888 2.256353 16 6 0 -0.934812 0.700955 1.461484 17 1 0 -0.429163 1.240496 2.257759 18 6 0 -2.397902 0.778813 -0.579715 19 1 0 -3.357858 1.141003 -0.188583 20 1 0 -2.324354 1.175442 -1.597822 21 6 0 -2.396986 -0.779367 -0.580591 22 1 0 -3.356258 -1.143164 -0.189349 23 1 0 -2.323405 -1.174684 -1.599221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240878 0.8476597 0.6466873 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 813.3638668092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 275827195. SCF Done: E(RB+HF-LYP) = -612.683396666 A.U. after 16 cycles Convg = 0.5460D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002808 -0.000085169 -0.000106593 2 6 -0.000013865 -0.000011305 0.000070750 3 1 -0.000008660 -0.000000169 -0.000000182 4 1 -0.000003522 -0.000010087 -0.000000634 5 8 -0.000010937 -0.000000558 0.000006411 6 6 0.000036234 -0.000005131 0.000012145 7 1 -0.000004271 0.000008838 0.000001840 8 6 -0.000059130 -0.000012003 -0.000038307 9 1 0.000005033 0.000009757 0.000002352 10 8 -0.000005749 -0.000003369 0.000007792 11 6 -0.000010386 0.000036921 -0.000003794 12 6 0.000005508 0.000039455 -0.000017203 13 8 -0.000000901 0.000003767 0.000012009 14 6 -0.000004938 0.000002918 0.000028166 15 1 -0.000014940 -0.000006904 0.000007732 16 6 0.000048333 0.000062795 0.000023190 17 1 -0.000015414 0.000005833 -0.000004345 18 6 0.000006405 -0.000022708 -0.000006288 19 1 0.000013626 -0.000002361 -0.000004795 20 1 0.000009221 -0.000001378 -0.000007394 21 6 0.000013402 -0.000005758 0.000003120 22 1 0.000007882 -0.000007484 0.000004096 23 1 0.000004259 0.000004101 0.000009931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106593 RMS 0.000025384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104930 RMS 0.000015255 Search for a saddle point. Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 13 14 Eigenvalues --- -0.01427 0.00180 0.00561 0.00806 0.01234 Eigenvalues --- 0.01382 0.01424 0.01522 0.01784 0.01921 Eigenvalues --- 0.02040 0.02090 0.02184 0.02213 0.02334 Eigenvalues --- 0.02501 0.03042 0.03326 0.04655 0.05063 Eigenvalues --- 0.05394 0.05740 0.07625 0.09263 0.09374 Eigenvalues --- 0.09457 0.10828 0.12178 0.12248 0.14358 Eigenvalues --- 0.14528 0.15429 0.15640 0.15944 0.19204 Eigenvalues --- 0.19275 0.21706 0.24211 0.24994 0.25044 Eigenvalues --- 0.25373 0.25623 0.27828 0.30341 0.30945 Eigenvalues --- 0.32089 0.33753 0.33922 0.33927 0.33946 Eigenvalues --- 0.34022 0.34490 0.35201 0.35204 0.35889 Eigenvalues --- 0.38199 0.39207 0.40613 0.43931 0.44462 Eigenvalues --- 0.45399 1.04032 1.040871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00412 0.36792 0.15383 0.16332 -0.07083 R6 R7 R8 R9 R10 1 -0.01364 -0.00368 0.36667 0.16579 0.16312 R11 R12 R13 R14 R15 1 -0.07051 -0.01359 0.23853 0.25309 0.00056 R16 R17 R18 R19 R20 1 -0.00809 -0.08231 -0.00555 0.15844 0.15826 R21 R22 R23 R24 R25 1 0.01867 0.00569 -0.00765 -0.00611 0.15725 R26 R27 R28 R29 R30 1 0.15760 0.01562 -0.00431 -0.00033 -0.00416 R31 R32 R33 R34 R35 1 -0.00051 -0.00017 0.06437 -0.00004 0.00096 R36 R37 R38 R39 A1 1 -0.00009 0.00204 0.00070 -0.00010 0.01894 A2 A3 A4 A5 A6 1 0.00928 0.04450 0.02112 0.01001 0.04444 A7 A8 A9 A10 A11 1 0.04428 0.02261 0.01225 0.04385 0.01295 A12 A13 A14 A15 A16 1 0.02516 -0.00978 -0.00355 0.00163 0.00198 A17 A18 A19 A20 A21 1 -0.00063 0.00324 -0.00256 -0.00099 0.01662 A22 A23 A24 A25 A26 1 -0.01668 0.01651 -0.00139 -0.01665 -0.00924 A27 A28 A29 A30 A31 1 -0.00032 0.01592 -0.00525 -0.00491 0.00182 A32 A33 A34 A35 A36 1 0.01513 -0.00947 -0.00113 -0.00473 0.00263 A37 D1 D2 D3 D4 1 -0.00432 0.04614 0.03701 -0.13770 -0.14683 D5 D6 D7 D8 D9 1 -0.05177 -0.06324 -0.04908 0.13000 0.11853 D10 D11 D12 D13 D14 1 0.13269 -0.04407 -0.05112 0.14623 0.13918 D15 D16 D17 D18 D19 1 0.05989 0.06298 0.07389 -0.12857 -0.12548 D20 D21 D22 D23 D24 1 -0.11457 0.00536 -0.17974 0.18229 -0.00281 D25 D26 D27 D28 D29 1 0.14268 0.15054 -0.02757 -0.01971 0.02516 D30 D31 D32 D33 D34 1 0.03206 -0.15163 -0.14473 0.05046 0.04345 D35 D36 D37 D38 D39 1 -0.04599 -0.05211 -0.00226 0.00458 -0.00696 D40 D41 D42 D43 D44 1 -0.00012 -0.00317 -0.00868 -0.01529 0.00167 D45 D46 D47 D48 D49 1 -0.00384 -0.01044 0.00999 0.00448 -0.00212 RFO step: Lambda0=1.464737095D-09 Lambda=-3.10298161D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056962 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R2 4.28972 -0.00002 0.00000 -0.00286 -0.00286 4.28685 R3 4.74358 -0.00002 0.00000 -0.00220 -0.00220 4.74138 R4 5.43123 -0.00002 0.00000 -0.00197 -0.00197 5.42926 R5 2.62875 0.00010 0.00000 0.00031 0.00031 2.62906 R6 2.86298 0.00000 0.00000 0.00009 0.00009 2.86307 R7 2.05507 -0.00001 0.00000 -0.00001 -0.00001 2.05506 R8 4.28332 0.00001 0.00000 0.00297 0.00297 4.28629 R9 4.73887 -0.00001 0.00000 0.00211 0.00211 4.74098 R10 5.42721 -0.00001 0.00000 0.00170 0.00170 5.42891 R11 2.62918 0.00002 0.00000 -0.00011 -0.00011 2.62907 R12 2.86315 0.00001 0.00000 -0.00008 -0.00008 2.86307 R13 5.02075 0.00002 0.00000 0.00345 0.00345 5.02420 R14 5.02737 0.00001 0.00000 -0.00253 -0.00253 5.02483 R15 2.27096 -0.00001 0.00000 -0.00002 -0.00002 2.27094 R16 2.04409 0.00000 0.00000 -0.00003 -0.00003 2.04406 R17 2.63419 0.00003 0.00000 0.00004 0.00004 2.63423 R18 2.79604 0.00002 0.00000 -0.00017 -0.00017 2.79588 R19 5.36578 -0.00001 0.00000 0.00119 0.00119 5.36698 R20 5.32951 -0.00001 0.00000 0.00098 0.00098 5.33049 R21 5.29174 0.00000 0.00000 0.00045 0.00045 5.29219 R22 5.23458 0.00001 0.00000 0.00020 0.00020 5.23478 R23 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 R24 2.79557 0.00003 0.00000 0.00028 0.00028 2.79584 R25 5.36944 0.00000 0.00000 -0.00218 -0.00218 5.36726 R26 5.33223 -0.00001 0.00000 -0.00145 -0.00145 5.33078 R27 5.29352 0.00001 0.00000 -0.00095 -0.00095 5.29257 R28 5.23550 0.00000 0.00000 -0.00063 -0.00063 5.23487 R29 2.64552 0.00000 0.00000 0.00017 0.00017 2.64569 R30 2.64590 0.00001 0.00000 -0.00018 -0.00018 2.64571 R31 2.27093 0.00001 0.00000 0.00001 0.00001 2.27094 R32 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R33 2.65134 0.00006 0.00000 0.00012 0.00012 2.65145 R34 2.05350 0.00001 0.00000 0.00002 0.00002 2.05351 R35 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R36 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R37 2.94453 0.00005 0.00000 0.00011 0.00011 2.94464 R38 2.07493 0.00000 0.00000 0.00001 0.00001 2.07495 R39 2.06948 -0.00001 0.00000 -0.00002 -0.00002 2.06946 A1 2.07637 0.00002 0.00000 0.00000 0.00000 2.07637 A2 2.03553 0.00001 0.00000 -0.00006 -0.00006 2.03547 A3 2.08764 -0.00003 0.00000 -0.00016 -0.00016 2.08748 A4 2.07622 0.00001 0.00000 0.00013 0.00013 2.07635 A5 2.03536 0.00001 0.00000 0.00009 0.00009 2.03545 A6 2.08731 -0.00001 0.00000 0.00016 0.00016 2.08747 A7 2.21058 0.00000 0.00000 0.00025 0.00025 2.21082 A8 2.09452 0.00000 0.00000 0.00018 0.00017 2.09469 A9 1.87600 0.00000 0.00000 0.00017 0.00017 1.87617 A10 2.21105 0.00000 0.00000 -0.00018 -0.00019 2.21087 A11 1.87637 -0.00001 0.00000 -0.00018 -0.00018 1.87619 A12 2.09490 0.00001 0.00000 -0.00016 -0.00016 2.09474 A13 1.90733 0.00001 0.00000 0.00004 0.00004 1.90737 A14 1.87519 0.00000 0.00000 -0.00004 -0.00004 1.87515 A15 2.28230 -0.00001 0.00000 0.00010 0.00010 2.28240 A16 2.12566 0.00001 0.00000 -0.00005 -0.00005 2.12561 A17 2.28258 -0.00001 0.00000 -0.00016 -0.00016 2.28242 A18 2.12546 0.00001 0.00000 0.00013 0.00013 2.12559 A19 1.87511 0.00000 0.00000 0.00003 0.00003 1.87514 A20 2.09610 -0.00001 0.00000 -0.00007 -0.00007 2.09604 A21 2.06823 0.00001 0.00000 0.00013 0.00013 2.06836 A22 2.09052 0.00001 0.00000 0.00002 0.00002 2.09053 A23 2.06832 0.00001 0.00000 0.00007 0.00007 2.06838 A24 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A25 2.09052 0.00000 0.00000 0.00001 0.00001 2.09052 A26 1.86751 -0.00001 0.00000 -0.00010 -0.00010 1.86741 A27 1.92926 -0.00001 0.00000 -0.00005 -0.00005 1.92921 A28 1.96819 0.00001 0.00000 0.00007 0.00007 1.96826 A29 1.84462 0.00000 0.00000 0.00004 0.00004 1.84465 A30 1.90770 0.00000 0.00000 0.00002 0.00002 1.90772 A31 1.94080 0.00001 0.00000 0.00002 0.00002 1.94082 A32 1.96813 0.00003 0.00000 0.00013 0.00013 1.96826 A33 1.86748 -0.00001 0.00000 -0.00005 -0.00005 1.86743 A34 1.92927 -0.00001 0.00000 -0.00009 -0.00009 1.92918 A35 1.90775 0.00000 0.00000 -0.00003 -0.00003 1.90771 A36 1.94072 0.00000 0.00000 0.00010 0.00010 1.94082 A37 1.84474 0.00000 0.00000 -0.00007 -0.00007 1.84467 D1 -2.96592 -0.00001 0.00000 -0.00070 -0.00070 -2.96662 D2 -0.07822 0.00001 0.00000 -0.00037 -0.00037 -0.07859 D3 0.61774 -0.00002 0.00000 -0.00013 -0.00013 0.61761 D4 -2.77774 0.00000 0.00000 0.00020 0.00020 -2.77754 D5 -1.19610 0.00000 0.00000 0.00049 0.00049 -1.19561 D6 0.80430 -0.00001 0.00000 0.00045 0.00045 0.80474 D7 2.98898 0.00000 0.00000 0.00048 0.00048 2.98946 D8 1.51348 0.00002 0.00000 -0.00005 -0.00005 1.51343 D9 -2.76931 0.00001 0.00000 -0.00009 -0.00009 -2.76940 D10 -0.58463 0.00002 0.00000 -0.00006 -0.00006 -0.58468 D11 0.07933 -0.00001 0.00000 -0.00066 -0.00066 0.07866 D12 2.96694 0.00000 0.00000 -0.00032 -0.00032 2.96662 D13 2.77719 0.00000 0.00000 0.00030 0.00030 2.77749 D14 -0.61838 0.00001 0.00000 0.00064 0.00064 -0.61773 D15 -2.98973 0.00000 0.00000 0.00016 0.00016 -2.98957 D16 1.19534 0.00000 0.00000 0.00016 0.00016 1.19550 D17 -0.80519 0.00001 0.00000 0.00032 0.00032 -0.80487 D18 0.58549 -0.00001 0.00000 -0.00079 -0.00079 0.58470 D19 -1.51262 -0.00001 0.00000 -0.00079 -0.00079 -1.51341 D20 2.77003 0.00001 0.00000 -0.00063 -0.00063 2.76940 D21 0.00214 -0.00001 0.00000 -0.00194 -0.00194 0.00021 D22 -2.66454 0.00000 0.00000 -0.00074 -0.00074 -2.66528 D23 2.66605 0.00000 0.00000 -0.00060 -0.00060 2.66545 D24 -0.00063 0.00001 0.00000 0.00059 0.00059 -0.00004 D25 2.79892 0.00000 0.00000 0.00069 0.00069 2.79961 D26 -0.35154 0.00001 0.00000 0.00092 0.00092 -0.35061 D27 0.09727 -0.00001 0.00000 -0.00057 -0.00057 0.09671 D28 -3.05319 0.00000 0.00000 -0.00033 -0.00033 -3.05352 D29 3.05383 0.00000 0.00000 -0.00028 -0.00028 3.05356 D30 -0.09621 0.00000 0.00000 -0.00043 -0.00043 -0.09664 D31 0.34960 0.00000 0.00000 0.00083 0.00083 0.35043 D32 -2.80044 0.00001 0.00000 0.00067 0.00067 -2.79977 D33 -0.16006 0.00000 0.00000 0.00029 0.00029 -0.15977 D34 2.98943 0.00000 0.00000 0.00008 0.00008 2.98951 D35 -2.98945 0.00000 0.00000 -0.00006 -0.00006 -2.98951 D36 0.15967 0.00000 0.00000 0.00008 0.00008 0.15975 D37 0.00029 0.00001 0.00000 -0.00020 -0.00020 0.00009 D38 -2.88824 -0.00001 0.00000 -0.00053 -0.00053 -2.88876 D39 2.88874 0.00001 0.00000 0.00013 0.00013 2.88887 D40 0.00022 0.00000 0.00000 -0.00020 -0.00020 0.00002 D41 -0.00051 0.00001 0.00000 0.00053 0.00053 0.00002 D42 2.07431 0.00000 0.00000 0.00052 0.00052 2.07483 D43 -2.17882 0.00000 0.00000 0.00048 0.00048 -2.17835 D44 -2.07538 0.00001 0.00000 0.00060 0.00060 -2.07478 D45 -0.00056 0.00000 0.00000 0.00059 0.00059 0.00004 D46 2.02950 0.00001 0.00000 0.00055 0.00055 2.03005 D47 2.17788 0.00000 0.00000 0.00053 0.00053 2.17841 D48 -2.03049 0.00000 0.00000 0.00053 0.00053 -2.02996 D49 -0.00043 0.00000 0.00000 0.00048 0.00048 0.00005 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002067 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-1.544180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032962 0.011771 -0.008254 2 6 0 -0.032722 0.011636 2.722901 3 1 0 0.133615 0.006470 3.797583 4 1 0 0.133267 0.006688 -1.082954 5 8 0 3.090900 0.943803 -0.885109 6 6 0 2.039146 -0.624849 2.054303 7 1 0 1.976816 -1.490169 2.700322 8 6 0 2.039180 -0.624896 0.660327 9 1 0 1.976705 -1.490216 0.014329 10 8 0 3.081383 1.329231 1.357261 11 6 0 2.774558 0.579434 2.499090 12 6 0 2.774556 0.579360 0.215467 13 8 0 3.090899 0.943926 3.599650 14 6 0 -0.110038 1.231775 2.058939 15 1 0 0.067701 2.158033 2.598668 16 6 0 -0.110108 1.231837 0.655850 17 1 0 0.067598 2.158146 0.116194 18 6 0 -0.720369 -1.204363 0.578204 19 1 0 -1.756628 -1.193446 0.215314 20 1 0 -0.277520 -2.124279 0.182080 21 6 0 -0.720220 -1.204446 2.136442 22 1 0 -1.756411 -1.193605 2.499522 23 1 0 -0.277249 -2.124380 2.532382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731155 0.000000 3 H 3.809484 1.087490 0.000000 4 H 1.087492 3.809476 4.880537 0.000000 5 O 3.375808 4.862477 5.617093 3.108845 0.000000 6 C 2.992166 2.268209 2.658691 3.724727 3.493851 7 H 3.692075 2.508819 2.615588 4.466814 4.474452 8 C 2.268506 2.992016 3.724536 2.659028 2.440349 9 H 2.509031 3.691844 4.466549 2.615915 2.823981 10 O 3.646845 3.646735 4.048976 4.049093 2.275274 11 C 3.806729 2.872857 2.998158 4.487259 3.418427 12 C 2.873042 3.806619 4.487129 2.998376 1.201732 13 O 4.862549 3.375627 3.108622 5.617186 4.484759 14 C 2.401590 1.391244 2.140939 3.381055 4.358481 15 H 3.378256 2.152332 2.463932 4.264613 4.769779 16 C 1.391239 2.401578 3.381036 2.140949 3.564263 17 H 2.152330 3.378238 4.264586 2.463948 3.408460 18 C 1.515071 2.559539 3.543981 2.225934 4.613206 19 H 2.115077 3.272930 4.224389 2.587957 5.410850 20 H 2.158412 3.328338 4.216750 2.511986 4.679559 21 C 2.559536 1.515072 2.225924 3.543981 5.316896 22 H 3.272941 2.115091 2.587921 4.224420 6.286546 23 H 3.328310 2.158393 2.511984 4.216709 5.695386 6 7 8 9 10 6 C 0.000000 7 H 1.081668 0.000000 8 C 1.393975 2.216791 0.000000 9 H 2.216811 2.685993 1.081664 0.000000 10 O 2.321756 3.312536 2.321748 3.312561 0.000000 11 C 1.479515 2.227137 2.317809 3.330774 1.400040 12 C 2.317814 3.330742 1.479497 2.227143 1.400051 13 O 2.440355 2.823966 3.493842 4.474483 2.275271 14 C 2.840082 3.489314 3.165830 3.993014 3.269101 15 H 3.453600 4.118790 3.922828 4.861360 3.363076 16 C 3.165793 3.993048 2.840231 3.489400 3.269109 17 H 3.922796 4.861382 3.453772 4.118933 3.363071 18 C 3.182707 3.443817 2.820928 2.770175 4.634581 19 H 4.255947 4.494654 3.863864 3.750499 5.574432 20 H 3.334734 3.438847 2.800709 2.347702 4.958831 21 C 2.820776 2.770127 3.182621 3.443607 4.634525 22 H 3.863671 3.750367 4.255887 4.494476 5.574379 23 H 2.800507 2.347603 3.334499 3.438468 4.958704 11 12 13 14 15 11 C 0.000000 12 C 2.283623 0.000000 13 O 1.201731 3.418432 0.000000 14 C 2.990013 3.484956 3.564077 0.000000 15 H 3.135118 3.936867 3.408187 1.086670 0.000000 16 C 3.484891 2.990142 4.358359 1.403089 2.159629 17 H 3.936771 3.135290 4.769606 2.159625 2.482475 18 C 4.368781 3.940526 5.316958 2.915450 4.001129 19 H 5.374978 4.865642 6.286541 3.462933 4.498996 20 H 4.689753 4.077493 5.695604 3.848863 4.929226 21 C 3.940459 4.368703 4.613144 2.512668 3.484356 22 H 4.865526 5.374939 5.410705 2.964308 3.817157 23 H 4.077407 4.689544 4.679528 3.393506 4.296795 16 17 18 19 20 16 C 0.000000 17 H 1.086672 0.000000 18 C 2.512672 3.484366 0.000000 19 H 2.964304 3.817170 1.098017 0.000000 20 H 3.393523 4.296814 1.095114 1.747946 0.000000 21 C 2.915453 4.001135 1.558238 2.182887 2.204905 22 H 3.462977 4.499055 2.182880 2.284209 2.902380 23 H 3.848832 4.929190 2.204904 2.902414 2.350302 21 22 23 21 C 0.000000 22 H 1.098015 0.000000 23 H 1.095112 1.747954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310943 1.365570 0.298120 2 6 0 -1.310778 -1.365585 0.297890 3 1 0 -1.158005 -2.440267 0.231900 4 1 0 -1.158232 2.440270 0.232260 5 8 0 1.936755 2.242416 0.015854 6 6 0 0.381758 -0.696984 -1.056018 7 1 0 0.005527 -1.342997 -1.837761 8 6 0 0.381777 0.696991 -1.056065 9 1 0 0.005415 1.342995 -1.837747 10 8 0 2.069659 0.000043 0.377752 11 6 0 1.508559 -1.141781 -0.206642 12 6 0 1.508538 1.141843 -0.206696 13 8 0 1.936783 -2.242343 0.015942 14 6 0 -0.933901 -0.701632 1.460942 15 1 0 -0.427940 -1.241367 2.256895 16 6 0 -0.933938 0.701457 1.461034 17 1 0 -0.427987 1.241107 2.257054 18 6 0 -2.397466 0.779121 -0.579939 19 1 0 -3.357070 1.142012 -0.188645 20 1 0 -2.324007 1.175251 -1.598251 21 6 0 -2.397363 -0.779117 -0.580081 22 1 0 -3.356934 -1.142196 -0.188886 23 1 0 -2.323801 -1.175051 -1.598460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240464 0.8477465 0.6467134 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 813.3686004078 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file: 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) 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 integrals in memory in canonical form, NReq= 275827195. SCF Done: E(RB+HF-LYP) = -612.683396767 A.U. after 8 cycles Convg = 0.3227D-08 -V/T = 2.0092 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003209 0.000000645 0.000004115 2 6 0.000000952 -0.000001263 0.000001251 3 1 -0.000000172 -0.000002579 -0.000000232 4 1 0.000002296 -0.000002539 0.000002664 5 8 -0.000002742 0.000008809 0.000000923 6 6 0.000014800 0.000004554 -0.000001688 7 1 0.000001071 0.000005958 0.000000872 8 6 0.000008475 0.000006732 0.000000933 9 1 0.000002963 0.000004943 -0.000001210 10 8 -0.000006262 0.000009551 0.000002168 11 6 -0.000003754 0.000006321 -0.000004044 12 6 -0.000006554 0.000005266 0.000000169 13 8 -0.000003056 0.000008849 -0.000000206 14 6 -0.000007920 -0.000002072 -0.000013469 15 1 -0.000007808 -0.000002691 -0.000000148 16 6 -0.000010654 -0.000003537 0.000008816 17 1 -0.000008763 -0.000003668 -0.000000217 18 6 0.000003964 -0.000005189 0.000005023 19 1 0.000002931 -0.000009808 0.000000805 20 1 0.000006480 -0.000004765 -0.000000392 21 6 0.000002784 -0.000006385 -0.000006897 22 1 0.000003193 -0.000009674 0.000000748 23 1 0.000004566 -0.000007458 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014800 RMS 0.000005471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012364 RMS 0.000001703 Search for a saddle point. Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 13 14 15 Eigenvalues --- -0.01437 0.00149 0.00558 0.00807 0.01237 Eigenvalues --- 0.01374 0.01423 0.01488 0.01770 0.01918 Eigenvalues --- 0.02032 0.02084 0.02183 0.02216 0.02337 Eigenvalues --- 0.02566 0.03054 0.03326 0.04651 0.05063 Eigenvalues --- 0.05395 0.05738 0.07635 0.09264 0.09381 Eigenvalues --- 0.09458 0.10831 0.12188 0.12243 0.14360 Eigenvalues --- 0.14529 0.15431 0.15640 0.15946 0.19206 Eigenvalues --- 0.19275 0.21709 0.24210 0.24997 0.25043 Eigenvalues --- 0.25374 0.25628 0.27832 0.30337 0.30957 Eigenvalues --- 0.32080 0.33753 0.33923 0.33927 0.33946 Eigenvalues --- 0.34023 0.34492 0.35201 0.35204 0.35896 Eigenvalues --- 0.38223 0.39241 0.40641 0.43928 0.44443 Eigenvalues --- 0.45413 1.04025 1.040721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00424 0.36217 0.14990 0.15978 -0.07326 R6 R7 R8 R9 R10 1 -0.01388 -0.00348 0.37345 0.17267 0.16876 R11 R12 R13 R14 R15 1 -0.07146 -0.01369 0.24244 0.24311 0.00071 R16 R17 R18 R19 R20 1 -0.00788 -0.08301 -0.00654 0.16619 0.16311 R21 R22 R23 R24 R25 1 0.02165 0.00870 -0.00733 -0.00665 0.15756 R26 R27 R28 R29 R30 1 0.15737 0.01568 -0.00284 -0.00011 -0.00467 R31 R32 R33 R34 R35 1 -0.00050 -0.00015 0.06242 -0.00021 0.00117 R36 R37 R38 R39 A1 1 -0.00009 0.00028 0.00089 0.00006 0.01773 A2 A3 A4 A5 A6 1 0.00911 0.04479 0.02061 0.00991 0.04514 A7 A8 A9 A10 A11 1 0.04453 0.02290 0.01229 0.04346 0.01309 A12 A13 A14 A15 A16 1 0.02466 -0.01005 -0.00358 0.00211 0.00153 A17 A18 A19 A20 A21 1 -0.00044 0.00317 -0.00267 -0.00064 0.01596 A22 A23 A24 A25 A26 1 -0.01675 0.01554 -0.00142 -0.01637 -0.00843 A27 A28 A29 A30 A31 1 0.00034 0.01521 -0.00507 -0.00504 0.00112 A32 A33 A34 A35 A36 1 0.01378 -0.00839 -0.00014 -0.00439 0.00180 A37 D1 D2 D3 D4 1 -0.00438 0.04727 0.03497 -0.13353 -0.14584 D5 D6 D7 D8 D9 1 -0.05234 -0.06281 -0.04959 0.12620 0.11573 D10 D11 D12 D13 D14 1 0.12895 -0.04412 -0.05285 0.14685 0.13812 D15 D16 D17 D18 D19 1 0.06157 0.06434 0.07422 -0.12743 -0.12466 D20 D21 D22 D23 D24 1 -0.11477 0.00142 -0.18141 0.18030 -0.00254 D25 D26 D27 D28 D29 1 0.14490 0.15254 -0.02710 -0.01945 0.02438 D30 D31 D32 D33 D34 1 0.03113 -0.15037 -0.14362 0.04940 0.04258 D35 D36 D37 D38 D39 1 -0.04493 -0.05093 -0.00402 0.00604 -0.01034 D40 D41 D42 D43 D44 1 -0.00029 -0.00224 -0.00702 -0.01399 0.00213 D45 D46 D47 D48 D49 1 -0.00266 -0.00962 0.01071 0.00593 -0.00103 RFO step: Lambda0=1.012637561D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011015 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R2 4.28685 0.00000 0.00000 -0.00050 -0.00050 4.28636 R3 4.74138 0.00000 0.00000 -0.00044 -0.00044 4.74094 R4 5.42926 0.00000 0.00000 -0.00031 -0.00031 5.42895 R5 2.62906 0.00000 0.00000 0.00000 0.00000 2.62906 R6 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R7 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R8 4.28629 0.00000 0.00000 0.00043 0.00043 4.28673 R9 4.74098 0.00000 0.00000 0.00026 0.00026 4.74124 R10 5.42891 0.00000 0.00000 0.00030 0.00030 5.42921 R11 2.62907 0.00000 0.00000 -0.00002 -0.00002 2.62905 R12 2.86307 0.00000 0.00000 0.00000 0.00000 2.86307 R13 5.02420 0.00000 0.00000 0.00038 0.00038 5.02458 R14 5.02483 0.00000 0.00000 -0.00060 -0.00060 5.02423 R15 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.63423 0.00000 0.00000 0.00000 0.00000 2.63423 R18 2.79588 0.00000 0.00000 -0.00004 -0.00004 2.79583 R19 5.36698 0.00000 0.00000 0.00035 0.00035 5.36732 R20 5.33049 0.00000 0.00000 0.00024 0.00024 5.33073 R21 5.29219 0.00000 0.00000 0.00024 0.00024 5.29243 R22 5.23478 0.00000 0.00000 0.00001 0.00001 5.23480 R23 2.04405 0.00000 0.00000 0.00001 0.00001 2.04405 R24 2.79584 0.00000 0.00000 0.00002 0.00002 2.79586 R25 5.36726 0.00000 0.00000 -0.00015 -0.00015 5.36711 R26 5.33078 0.00000 0.00000 -0.00015 -0.00015 5.33064 R27 5.29257 0.00000 0.00000 -0.00006 -0.00006 5.29252 R28 5.23487 0.00000 0.00000 -0.00007 -0.00007 5.23480 R29 2.64569 0.00000 0.00000 0.00003 0.00003 2.64572 R30 2.64571 0.00000 0.00000 -0.00003 -0.00003 2.64569 R31 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R32 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R33 2.65145 -0.00001 0.00000 -0.00004 -0.00004 2.65142 R34 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R35 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R36 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R37 2.94464 -0.00001 0.00000 -0.00003 -0.00003 2.94461 R38 2.07495 0.00000 0.00000 0.00001 0.00001 2.07495 R39 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 A1 2.07637 0.00000 0.00000 -0.00003 -0.00003 2.07634 A2 2.03547 0.00000 0.00000 -0.00001 -0.00001 2.03546 A3 2.08748 0.00000 0.00000 -0.00004 -0.00004 2.08744 A4 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A5 2.03545 0.00000 0.00000 0.00001 0.00001 2.03547 A6 2.08747 0.00000 0.00000 0.00001 0.00001 2.08748 A7 2.21082 0.00000 0.00000 0.00004 0.00004 2.21087 A8 2.09469 0.00000 0.00000 0.00004 0.00004 2.09473 A9 1.87617 0.00000 0.00000 0.00002 0.00002 1.87618 A10 2.21087 0.00000 0.00000 -0.00003 -0.00003 2.21084 A11 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87617 A12 2.09474 0.00000 0.00000 -0.00002 -0.00002 2.09472 A13 1.90737 0.00000 0.00000 -0.00001 -0.00001 1.90736 A14 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A15 2.28240 0.00000 0.00000 0.00002 0.00002 2.28242 A16 2.12561 0.00000 0.00000 -0.00002 -0.00002 2.12559 A17 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28240 A18 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 A19 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A20 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06835 A22 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A23 2.06838 0.00000 0.00000 -0.00003 -0.00003 2.06835 A24 2.09604 0.00000 0.00000 0.00000 0.00000 2.09604 A25 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A26 1.86741 0.00000 0.00000 0.00001 0.00001 1.86742 A27 1.92921 0.00000 0.00000 0.00001 0.00001 1.92922 A28 1.96826 0.00000 0.00000 -0.00002 -0.00002 1.96825 A29 1.84465 0.00000 0.00000 0.00001 0.00001 1.84466 A30 1.90772 0.00000 0.00000 -0.00001 -0.00001 1.90771 A31 1.94082 0.00000 0.00000 -0.00001 -0.00001 1.94081 A32 1.96826 0.00000 0.00000 -0.00002 -0.00002 1.96824 A33 1.86743 0.00000 0.00000 0.00001 0.00001 1.86744 A34 1.92918 0.00000 0.00000 0.00003 0.00003 1.92921 A35 1.90771 0.00000 0.00000 0.00000 0.00000 1.90772 A36 1.94082 0.00000 0.00000 0.00000 0.00000 1.94081 A37 1.84467 0.00000 0.00000 -0.00001 -0.00001 1.84466 D1 -2.96662 0.00000 0.00000 0.00000 0.00000 -2.96662 D2 -0.07859 0.00000 0.00000 -0.00010 -0.00010 -0.07869 D3 0.61761 0.00000 0.00000 0.00019 0.00019 0.61780 D4 -2.77754 0.00000 0.00000 0.00009 0.00009 -2.77745 D5 -1.19561 0.00000 0.00000 0.00002 0.00002 -1.19559 D6 0.80474 0.00000 0.00000 0.00004 0.00004 0.80479 D7 2.98946 0.00000 0.00000 0.00003 0.00003 2.98949 D8 1.51343 0.00000 0.00000 -0.00017 -0.00017 1.51326 D9 -2.76940 0.00000 0.00000 -0.00014 -0.00014 -2.76955 D10 -0.58468 0.00000 0.00000 -0.00016 -0.00016 -0.58484 D11 0.07866 0.00000 0.00000 -0.00007 -0.00007 0.07859 D12 2.96662 0.00000 0.00000 -0.00008 -0.00008 2.96654 D13 2.77749 0.00000 0.00000 0.00001 0.00001 2.77750 D14 -0.61773 0.00000 0.00000 0.00000 0.00000 -0.61773 D15 -2.98957 0.00000 0.00000 0.00010 0.00010 -2.98947 D16 1.19550 0.00000 0.00000 0.00010 0.00010 1.19560 D17 -0.80487 0.00000 0.00000 0.00010 0.00010 -0.80477 D18 0.58470 0.00000 0.00000 0.00002 0.00002 0.58472 D19 -1.51341 0.00000 0.00000 0.00002 0.00002 -1.51339 D20 2.76940 0.00000 0.00000 0.00002 0.00002 2.76942 D21 0.00021 0.00000 0.00000 -0.00032 -0.00032 -0.00011 D22 -2.66528 0.00000 0.00000 -0.00018 -0.00018 -2.66546 D23 2.66545 0.00000 0.00000 -0.00009 -0.00009 2.66536 D24 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D25 2.79961 0.00000 0.00000 0.00019 0.00019 2.79979 D26 -0.35061 0.00000 0.00000 0.00020 0.00020 -0.35041 D27 0.09671 0.00000 0.00000 -0.00002 -0.00002 0.09668 D28 -3.05352 0.00000 0.00000 -0.00001 -0.00001 -3.05352 D29 3.05356 0.00000 0.00000 -0.00004 -0.00004 3.05351 D30 -0.09664 0.00000 0.00000 -0.00006 -0.00006 -0.09671 D31 0.35043 0.00000 0.00000 0.00009 0.00009 0.35052 D32 -2.79977 0.00000 0.00000 0.00007 0.00007 -2.79970 D33 -0.15977 0.00000 0.00000 -0.00001 -0.00001 -0.15979 D34 2.98951 0.00000 0.00000 -0.00003 -0.00003 2.98948 D35 -2.98951 0.00000 0.00000 0.00003 0.00003 -2.98948 D36 0.15975 0.00000 0.00000 0.00005 0.00005 0.15980 D37 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D38 -2.88876 0.00000 0.00000 -0.00001 -0.00001 -2.88878 D39 2.88887 0.00000 0.00000 -0.00012 -0.00012 2.88875 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 0.00002 0.00000 0.00000 0.00006 0.00006 0.00007 D42 2.07483 0.00000 0.00000 0.00006 0.00006 2.07488 D43 -2.17835 0.00000 0.00000 0.00004 0.00004 -2.17831 D44 -2.07478 0.00000 0.00000 0.00006 0.00006 -2.07472 D45 0.00004 0.00000 0.00000 0.00006 0.00006 0.00009 D46 2.03005 0.00000 0.00000 0.00004 0.00004 2.03009 D47 2.17841 0.00000 0.00000 0.00005 0.00005 2.17847 D48 -2.02996 0.00000 0.00000 0.00005 0.00005 -2.02991 D49 0.00005 0.00000 0.00000 0.00004 0.00004 0.00009 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.280659D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,8) 2.2685 -DE/DX = 0.0 ! ! R3 R(1,9) 2.509 -DE/DX = 0.0 ! ! R4 R(1,12) 2.873 -DE/DX = 0.0 ! ! R5 R(1,16) 1.3912 -DE/DX = 0.0 ! ! R6 R(1,18) 1.5151 -DE/DX = 0.0 ! ! R7 R(2,3) 1.0875 -DE/DX = 0.0 ! ! R8 R(2,6) 2.2682 -DE/DX = 0.0 ! ! R9 R(2,7) 2.5088 -DE/DX = 0.0 ! ! R10 R(2,11) 2.8729 -DE/DX = 0.0 ! ! R11 R(2,14) 1.3912 -DE/DX = 0.0 ! ! R12 R(2,21) 1.5151 -DE/DX = 0.0 ! ! R13 R(3,6) 2.6587 -DE/DX = 0.0 ! ! R14 R(4,8) 2.659 -DE/DX = 0.0 ! ! R15 R(5,12) 1.2017 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0817 -DE/DX = 0.0 ! ! R17 R(6,8) 1.394 -DE/DX = 0.0 ! ! R18 R(6,11) 1.4795 -DE/DX = 0.0 ! ! R19 R(6,14) 2.8401 -DE/DX = 0.0 ! ! R20 R(6,21) 2.8208 -DE/DX = 0.0 ! ! R21 R(6,23) 2.8005 -DE/DX = 0.0 ! ! R22 R(7,21) 2.7701 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0817 -DE/DX = 0.0 ! ! R24 R(8,12) 1.4795 -DE/DX = 0.0 ! ! R25 R(8,16) 2.8402 -DE/DX = 0.0 ! ! R26 R(8,18) 2.8209 -DE/DX = 0.0 ! ! R27 R(8,20) 2.8007 -DE/DX = 0.0 ! ! R28 R(9,18) 2.7702 -DE/DX = 0.0 ! ! R29 R(10,11) 1.4 -DE/DX = 0.0 ! ! R30 R(10,12) 1.4001 -DE/DX = 0.0 ! ! R31 R(11,13) 1.2017 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R33 R(14,16) 1.4031 -DE/DX = 0.0 ! ! R34 R(16,17) 1.0867 -DE/DX = 0.0 ! ! R35 R(18,19) 1.098 -DE/DX = 0.0 ! ! R36 R(18,20) 1.0951 -DE/DX = 0.0 ! ! R37 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R38 R(21,22) 1.098 -DE/DX = 0.0 ! ! R39 R(21,23) 1.0951 -DE/DX = 0.0 ! ! A1 A(4,1,16) 118.9671 -DE/DX = 0.0 ! ! A2 A(4,1,18) 116.6238 -DE/DX = 0.0 ! ! A3 A(16,1,18) 119.6038 -DE/DX = 0.0 ! ! A4 A(3,2,14) 118.9659 -DE/DX = 0.0 ! ! A5 A(3,2,21) 116.6229 -DE/DX = 0.0 ! ! A6 A(14,2,21) 119.6031 -DE/DX = 0.0 ! ! A7 A(7,6,8) 126.6709 -DE/DX = 0.0 ! ! A8 A(7,6,11) 120.0172 -DE/DX = 0.0 ! ! A9 A(8,6,11) 107.4964 -DE/DX = 0.0 ! ! A10 A(6,8,9) 126.6733 -DE/DX = 0.0 ! ! A11 A(6,8,12) 107.4978 -DE/DX = 0.0 ! ! A12 A(9,8,12) 120.0195 -DE/DX = 0.0 ! ! A13 A(11,10,12) 109.2842 -DE/DX = 0.0 ! ! A14 A(6,11,10) 107.438 -DE/DX = 0.0 ! ! A15 A(6,11,13) 130.7719 -DE/DX = 0.0 ! ! A16 A(10,11,13) 121.7883 -DE/DX = 0.0 ! ! A17 A(5,12,8) 130.7729 -DE/DX = 0.0 ! ! A18 A(5,12,10) 121.7875 -DE/DX = 0.0 ! ! A19 A(8,12,10) 107.4378 -DE/DX = 0.0 ! ! A20 A(2,14,15) 120.0941 -DE/DX = 0.0 ! ! A21 A(2,14,16) 118.5082 -DE/DX = 0.0 ! ! A22 A(15,14,16) 119.7787 -DE/DX = 0.0 ! ! A23 A(1,16,14) 118.5095 -DE/DX = 0.0 ! ! A24 A(1,16,17) 120.0941 -DE/DX = 0.0 ! ! A25 A(14,16,17) 119.7782 -DE/DX = 0.0 ! ! A26 A(1,18,19) 106.9947 -DE/DX = 0.0 ! ! A27 A(1,18,20) 110.5353 -DE/DX = 0.0 ! ! A28 A(1,18,21) 112.773 -DE/DX = 0.0 ! ! A29 A(19,18,20) 105.6908 -DE/DX = 0.0 ! ! A30 A(19,18,21) 109.3044 -DE/DX = 0.0 ! ! A31 A(20,18,21) 111.2007 -DE/DX = 0.0 ! ! A32 A(2,21,18) 112.7731 -DE/DX = 0.0 ! ! A33 A(2,21,22) 106.9958 -DE/DX = 0.0 ! ! A34 A(2,21,23) 110.5338 -DE/DX = 0.0 ! ! A35 A(18,21,22) 109.3039 -DE/DX = 0.0 ! ! A36 A(18,21,23) 111.2007 -DE/DX = 0.0 ! ! A37 A(22,21,23) 105.6918 -DE/DX = 0.0 ! ! D1 D(4,1,16,14) -169.9749 -DE/DX = 0.0 ! ! D2 D(4,1,16,17) -4.5031 -DE/DX = 0.0 ! ! D3 D(18,1,16,14) 35.3867 -DE/DX = 0.0 ! ! D4 D(18,1,16,17) -159.1415 -DE/DX = 0.0 ! ! D5 D(4,1,18,19) -68.5035 -DE/DX = 0.0 ! ! D6 D(4,1,18,20) 46.1084 -DE/DX = 0.0 ! ! D7 D(4,1,18,21) 171.2836 -DE/DX = 0.0 ! ! D8 D(16,1,18,19) 86.7129 -DE/DX = 0.0 ! ! D9 D(16,1,18,20) -158.6752 -DE/DX = 0.0 ! ! D10 D(16,1,18,21) -33.5 -DE/DX = 0.0 ! ! D11 D(3,2,14,15) 4.507 -DE/DX = 0.0 ! ! D12 D(3,2,14,16) 169.975 -DE/DX = 0.0 ! ! D13 D(21,2,14,15) 159.1384 -DE/DX = 0.0 ! ! D14 D(21,2,14,16) -35.3936 -DE/DX = 0.0 ! ! D15 D(3,2,21,18) -171.2897 -DE/DX = 0.0 ! ! D16 D(3,2,21,22) 68.4973 -DE/DX = 0.0 ! ! D17 D(3,2,21,23) -46.1156 -DE/DX = 0.0 ! ! D18 D(14,2,21,18) 33.5008 -DE/DX = 0.0 ! ! D19 D(14,2,21,22) -86.7122 -DE/DX = 0.0 ! ! D20 D(14,2,21,23) 158.6749 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) 0.0119 -DE/DX = 0.0 ! ! D22 D(7,6,8,12) -152.7092 -DE/DX = 0.0 ! ! D23 D(11,6,8,9) 152.719 -DE/DX = 0.0 ! ! D24 D(11,6,8,12) -0.0021 -DE/DX = 0.0 ! ! D25 D(7,6,11,10) 160.4057 -DE/DX = 0.0 ! ! D26 D(7,6,11,13) -20.0886 -DE/DX = 0.0 ! ! D27 D(8,6,11,10) 5.5408 -DE/DX = 0.0 ! ! D28 D(8,6,11,13) -174.9536 -DE/DX = 0.0 ! ! D29 D(6,8,12,5) 174.9559 -DE/DX = 0.0 ! ! D30 D(6,8,12,10) -5.5373 -DE/DX = 0.0 ! ! D31 D(9,8,12,5) 20.0781 -DE/DX = 0.0 ! ! D32 D(9,8,12,10) -160.4151 -DE/DX = 0.0 ! ! D33 D(12,10,11,6) -9.1543 -DE/DX = 0.0 ! ! D34 D(12,10,11,13) 171.2862 -DE/DX = 0.0 ! ! D35 D(11,10,12,5) -171.2864 -DE/DX = 0.0 ! ! D36 D(11,10,12,8) 9.153 -DE/DX = 0.0 ! ! D37 D(2,14,16,1) 0.0049 -DE/DX = 0.0 ! ! D38 D(2,14,16,17) -165.5139 -DE/DX = 0.0 ! ! D39 D(15,14,16,1) 165.52 -DE/DX = 0.0 ! ! D40 D(15,14,16,17) 0.0011 -DE/DX = 0.0 ! ! D41 D(1,18,21,2) 0.001 -DE/DX = 0.0 ! ! D42 D(1,18,21,22) 118.879 -DE/DX = 0.0 ! ! D43 D(1,18,21,23) -124.81 -DE/DX = 0.0 ! ! D44 D(19,18,21,2) -118.876 -DE/DX = 0.0 ! ! D45 D(19,18,21,22) 0.002 -DE/DX = 0.0 ! ! D46 D(19,18,21,23) 116.3131 -DE/DX = 0.0 ! ! D47 D(20,18,21,2) 124.8139 -DE/DX = 0.0 ! ! D48 D(20,18,21,22) -116.3081 -DE/DX = 0.0 ! ! D49 D(20,18,21,23) 0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032962 0.011771 -0.008254 2 6 0 -0.032722 0.011636 2.722901 3 1 0 0.133615 0.006470 3.797583 4 1 0 0.133267 0.006688 -1.082954 5 8 0 3.090900 0.943803 -0.885109 6 6 0 2.039146 -0.624849 2.054303 7 1 0 1.976816 -1.490169 2.700322 8 6 0 2.039180 -0.624896 0.660327 9 1 0 1.976705 -1.490216 0.014329 10 8 0 3.081383 1.329231 1.357261 11 6 0 2.774558 0.579434 2.499090 12 6 0 2.774556 0.579360 0.215467 13 8 0 3.090899 0.943926 3.599650 14 6 0 -0.110038 1.231775 2.058939 15 1 0 0.067701 2.158033 2.598668 16 6 0 -0.110108 1.231837 0.655850 17 1 0 0.067598 2.158146 0.116194 18 6 0 -0.720369 -1.204363 0.578204 19 1 0 -1.756628 -1.193446 0.215314 20 1 0 -0.277520 -2.124279 0.182080 21 6 0 -0.720220 -1.204446 2.136442 22 1 0 -1.756411 -1.193605 2.499522 23 1 0 -0.277249 -2.124380 2.532382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731155 0.000000 3 H 3.809484 1.087490 0.000000 4 H 1.087492 3.809476 4.880537 0.000000 5 O 3.375808 4.862477 5.617093 3.108845 0.000000 6 C 2.992166 2.268209 2.658691 3.724727 3.493851 7 H 3.692075 2.508819 2.615588 4.466814 4.474452 8 C 2.268506 2.992016 3.724536 2.659028 2.440349 9 H 2.509031 3.691844 4.466549 2.615915 2.823981 10 O 3.646845 3.646735 4.048976 4.049093 2.275274 11 C 3.806729 2.872857 2.998158 4.487259 3.418427 12 C 2.873042 3.806619 4.487129 2.998376 1.201732 13 O 4.862549 3.375627 3.108622 5.617186 4.484759 14 C 2.401590 1.391244 2.140939 3.381055 4.358481 15 H 3.378256 2.152332 2.463932 4.264613 4.769779 16 C 1.391239 2.401578 3.381036 2.140949 3.564263 17 H 2.152330 3.378238 4.264586 2.463948 3.408460 18 C 1.515071 2.559539 3.543981 2.225934 4.613206 19 H 2.115077 3.272930 4.224389 2.587957 5.410850 20 H 2.158412 3.328338 4.216750 2.511986 4.679559 21 C 2.559536 1.515072 2.225924 3.543981 5.316896 22 H 3.272941 2.115091 2.587921 4.224420 6.286546 23 H 3.328310 2.158393 2.511984 4.216709 5.695386 6 7 8 9 10 6 C 0.000000 7 H 1.081668 0.000000 8 C 1.393975 2.216791 0.000000 9 H 2.216811 2.685993 1.081664 0.000000 10 O 2.321756 3.312536 2.321748 3.312561 0.000000 11 C 1.479515 2.227137 2.317809 3.330774 1.400040 12 C 2.317814 3.330742 1.479497 2.227143 1.400051 13 O 2.440355 2.823966 3.493842 4.474483 2.275271 14 C 2.840082 3.489314 3.165830 3.993014 3.269101 15 H 3.453600 4.118790 3.922828 4.861360 3.363076 16 C 3.165793 3.993048 2.840231 3.489400 3.269109 17 H 3.922796 4.861382 3.453772 4.118933 3.363071 18 C 3.182707 3.443817 2.820928 2.770175 4.634581 19 H 4.255947 4.494654 3.863864 3.750499 5.574432 20 H 3.334734 3.438847 2.800709 2.347702 4.958831 21 C 2.820776 2.770127 3.182621 3.443607 4.634525 22 H 3.863671 3.750367 4.255887 4.494476 5.574379 23 H 2.800507 2.347603 3.334499 3.438468 4.958704 11 12 13 14 15 11 C 0.000000 12 C 2.283623 0.000000 13 O 1.201731 3.418432 0.000000 14 C 2.990013 3.484956 3.564077 0.000000 15 H 3.135118 3.936867 3.408187 1.086670 0.000000 16 C 3.484891 2.990142 4.358359 1.403089 2.159629 17 H 3.936771 3.135290 4.769606 2.159625 2.482475 18 C 4.368781 3.940526 5.316958 2.915450 4.001129 19 H 5.374978 4.865642 6.286541 3.462933 4.498996 20 H 4.689753 4.077493 5.695604 3.848863 4.929226 21 C 3.940459 4.368703 4.613144 2.512668 3.484356 22 H 4.865526 5.374939 5.410705 2.964308 3.817157 23 H 4.077407 4.689544 4.679528 3.393506 4.296795 16 17 18 19 20 16 C 0.000000 17 H 1.086672 0.000000 18 C 2.512672 3.484366 0.000000 19 H 2.964304 3.817170 1.098017 0.000000 20 H 3.393523 4.296814 1.095114 1.747946 0.000000 21 C 2.915453 4.001135 1.558238 2.182887 2.204905 22 H 3.462977 4.499055 2.182880 2.284209 2.902380 23 H 3.848832 4.929190 2.204904 2.902414 2.350302 21 22 23 21 C 0.000000 22 H 1.098015 0.000000 23 H 1.095112 1.747954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310943 1.365570 0.298120 2 6 0 -1.310778 -1.365585 0.297890 3 1 0 -1.158005 -2.440267 0.231900 4 1 0 -1.158232 2.440270 0.232260 5 8 0 1.936755 2.242416 0.015854 6 6 0 0.381758 -0.696984 -1.056018 7 1 0 0.005527 -1.342997 -1.837761 8 6 0 0.381777 0.696991 -1.056065 9 1 0 0.005415 1.342995 -1.837747 10 8 0 2.069659 0.000043 0.377752 11 6 0 1.508559 -1.141781 -0.206642 12 6 0 1.508538 1.141843 -0.206696 13 8 0 1.936783 -2.242343 0.015942 14 6 0 -0.933901 -0.701632 1.460942 15 1 0 -0.427940 -1.241367 2.256895 16 6 0 -0.933938 0.701457 1.461034 17 1 0 -0.427987 1.241107 2.257054 18 6 0 -2.397466 0.779121 -0.579939 19 1 0 -3.357070 1.142012 -0.188645 20 1 0 -2.324007 1.175251 -1.598251 21 6 0 -2.397363 -0.779117 -0.580081 22 1 0 -3.356934 -1.142196 -0.188886 23 1 0 -2.323801 -1.175051 -1.598460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240464 0.8477465 0.6467134 ********************************************************************** 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 -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44301 0.45561 0.46119 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59322 0.61787 Alpha virt. eigenvalues -- 0.62010 0.63278 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77416 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82295 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89302 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94390 0.97258 0.99761 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04432 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14948 1.15944 1.18248 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24274 1.31788 1.35073 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38493 1.40376 1.43688 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50209 1.51623 1.52384 1.61585 1.63364 Alpha virt. eigenvalues -- 1.69144 1.71426 1.72023 1.73009 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77919 1.79645 1.80457 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85992 1.86526 1.89842 Alpha virt. eigenvalues -- 1.92883 1.95317 1.96029 1.98631 2.01078 Alpha virt. eigenvalues -- 2.04060 2.05343 2.07179 2.08685 2.08814 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29474 2.29540 2.31464 2.37116 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46730 Alpha virt. eigenvalues -- 2.52137 2.57991 2.58158 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67366 2.69211 2.69763 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89750 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08488 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09580 4.10947 4.17762 4.30262 Alpha virt. eigenvalues -- 4.34171 4.40755 4.41729 4.50918 4.54858 Alpha virt. eigenvalues -- 4.55467 4.74083 4.93952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989170 -0.021651 0.000227 0.364730 -0.002596 -0.018691 2 C -0.021651 4.989214 0.364728 0.000227 0.000023 0.100682 3 H 0.000227 0.364728 0.559473 -0.000004 0.000000 -0.013645 4 H 0.364730 0.000227 -0.000004 0.559468 0.002776 0.001415 5 O -0.002596 0.000023 0.000000 0.002776 7.984609 0.003664 6 C -0.018691 0.100682 -0.013645 0.001415 0.003664 5.397148 7 H 0.000943 -0.009888 -0.000242 -0.000042 -0.000034 0.356126 8 C 0.100649 -0.018700 0.001417 -0.013635 -0.074189 0.368485 9 H -0.009878 0.000943 -0.000042 -0.000241 0.000418 -0.030383 10 O -0.002027 -0.002027 0.000070 0.000070 -0.065069 -0.099417 11 C 0.000234 -0.005504 -0.000207 -0.000021 0.000059 0.325383 12 C -0.005496 0.000234 -0.000021 -0.000206 0.610140 -0.030438 13 O 0.000023 -0.002597 0.002778 0.000000 -0.000027 -0.074188 14 C -0.042797 0.546452 -0.038225 0.006671 0.000144 -0.003747 15 H 0.005500 -0.047015 -0.006575 -0.000121 0.000002 0.000664 16 C 0.546470 -0.042798 0.006671 -0.038224 -0.002276 -0.030019 17 H -0.047015 0.005500 -0.000121 -0.006575 0.000299 -0.000076 18 C 0.372819 -0.031952 0.004711 -0.045643 0.000089 -0.010359 19 H -0.035601 0.001682 -0.000094 -0.000718 -0.000001 0.000187 20 H -0.033834 0.001401 -0.000143 -0.001301 0.000004 0.001199 21 C -0.031952 0.372817 -0.045641 0.004711 0.000000 -0.012757 22 H 0.001682 -0.035597 -0.000719 -0.000094 0.000000 0.002102 23 H 0.001400 -0.033840 -0.001300 -0.000143 0.000000 -0.005208 7 8 9 10 11 12 1 C 0.000943 0.100649 -0.009878 -0.002027 0.000234 -0.005496 2 C -0.009888 -0.018700 0.000943 -0.002027 -0.005504 0.000234 3 H -0.000242 0.001417 -0.000042 0.000070 -0.000207 -0.000021 4 H -0.000042 -0.013635 -0.000241 0.000070 -0.000021 -0.000206 5 O -0.000034 -0.074189 0.000418 -0.065069 0.000059 0.610140 6 C 0.356126 0.368485 -0.030383 -0.099417 0.325383 -0.030438 7 H 0.527677 -0.030380 -0.002602 0.002655 -0.026619 0.003712 8 C -0.030380 5.397088 0.356129 -0.099414 -0.030442 0.325417 9 H -0.002602 0.356129 0.527680 0.002655 0.003712 -0.026620 10 O 0.002655 -0.099414 0.002655 8.360692 0.215551 0.215538 11 C -0.026619 -0.030442 0.003712 0.215551 4.305777 -0.025546 12 C 0.003712 0.325417 -0.026620 0.215538 -0.025546 4.305750 13 O 0.000418 0.003664 -0.000034 -0.065068 0.610133 0.000059 14 C 0.000292 -0.030026 0.000617 0.003592 -0.002571 -0.000912 15 H -0.000073 -0.000076 0.000007 -0.000306 0.001552 -0.000066 16 C 0.000618 -0.003732 0.000291 0.003591 -0.000913 -0.002570 17 H 0.000007 0.000664 -0.000073 -0.000306 -0.000066 0.001552 18 C -0.000388 -0.012743 -0.003139 -0.000007 0.000133 0.000741 19 H 0.000014 0.002101 0.000061 0.000000 0.000002 -0.000028 20 H -0.000242 -0.005207 0.004556 0.000000 -0.000019 0.000255 21 C -0.003142 -0.010362 -0.000388 -0.000007 0.000743 0.000133 22 H 0.000061 0.000187 0.000014 0.000000 -0.000028 0.000002 23 H 0.004558 0.001200 -0.000242 0.000000 0.000256 -0.000019 13 14 15 16 17 18 1 C 0.000023 -0.042797 0.005500 0.546470 -0.047015 0.372819 2 C -0.002597 0.546452 -0.047015 -0.042798 0.005500 -0.031952 3 H 0.002778 -0.038225 -0.006575 0.006671 -0.000121 0.004711 4 H 0.000000 0.006671 -0.000121 -0.038224 -0.006575 -0.045643 5 O -0.000027 0.000144 0.000002 -0.002276 0.000299 0.000089 6 C -0.074188 -0.003747 0.000664 -0.030019 -0.000076 -0.010359 7 H 0.000418 0.000292 -0.000073 0.000618 0.000007 -0.000388 8 C 0.003664 -0.030026 -0.000076 -0.003732 0.000664 -0.012743 9 H -0.000034 0.000617 0.000007 0.000291 -0.000073 -0.003139 10 O -0.065068 0.003592 -0.000306 0.003591 -0.000306 -0.000007 11 C 0.610133 -0.002571 0.001552 -0.000913 -0.000066 0.000133 12 C 0.000059 -0.000912 -0.000066 -0.002570 0.001552 0.000741 13 O 7.984609 -0.002277 0.000300 0.000144 0.000002 0.000000 14 C -0.002277 4.896000 0.372196 0.512281 -0.045388 -0.028367 15 H 0.000300 0.372196 0.557647 -0.045387 -0.006169 -0.000087 16 C 0.000144 0.512281 -0.045387 4.895966 0.372196 -0.031223 17 H 0.000002 -0.045388 -0.006169 0.372196 0.557651 0.005056 18 C 0.000000 -0.028367 -0.000087 -0.031223 0.005056 5.061501 19 H 0.000000 0.001668 -0.000002 -0.005805 -0.000088 0.375136 20 H 0.000000 0.000743 0.000012 0.003594 -0.000151 0.364450 21 C 0.000089 -0.031222 0.005056 -0.028368 -0.000087 0.327561 22 H -0.000001 -0.005805 -0.000088 0.001668 -0.000002 -0.032127 23 H 0.000004 0.003594 -0.000151 0.000743 0.000012 -0.029469 19 20 21 22 23 1 C -0.035601 -0.033834 -0.031952 0.001682 0.001400 2 C 0.001682 0.001401 0.372817 -0.035597 -0.033840 3 H -0.000094 -0.000143 -0.045641 -0.000719 -0.001300 4 H -0.000718 -0.001301 0.004711 -0.000094 -0.000143 5 O -0.000001 0.000004 0.000000 0.000000 0.000000 6 C 0.000187 0.001199 -0.012757 0.002102 -0.005208 7 H 0.000014 -0.000242 -0.003142 0.000061 0.004558 8 C 0.002101 -0.005207 -0.010362 0.000187 0.001200 9 H 0.000061 0.004556 -0.000388 0.000014 -0.000242 10 O 0.000000 0.000000 -0.000007 0.000000 0.000000 11 C 0.000002 -0.000019 0.000743 -0.000028 0.000256 12 C -0.000028 0.000255 0.000133 0.000002 -0.000019 13 O 0.000000 0.000000 0.000089 -0.000001 0.000004 14 C 0.001668 0.000743 -0.031222 -0.005805 0.003594 15 H -0.000002 0.000012 0.005056 -0.000088 -0.000151 16 C -0.005805 0.003594 -0.028368 0.001668 0.000743 17 H -0.000088 -0.000151 -0.000087 -0.000002 0.000012 18 C 0.375136 0.364450 0.327561 -0.032127 -0.029469 19 H 0.570714 -0.037924 -0.032127 -0.011443 0.004233 20 H -0.037924 0.587027 -0.029469 0.004233 -0.009550 21 C -0.032127 -0.029469 5.061504 0.375137 0.364449 22 H -0.011443 0.004233 0.375137 0.570709 -0.037923 23 H 0.004233 -0.009550 0.364449 -0.037923 0.587035 Mulliken atomic charges: 1 1 C -0.132310 2 C -0.132331 3 H 0.166905 4 H 0.166902 5 O -0.458033 6 C -0.228126 7 H 0.176573 8 C -0.228094 9 H 0.176560 10 O -0.470765 11 C 0.628402 12 C 0.628390 13 O -0.458030 14 C -0.112911 15 H 0.163181 16 C -0.112917 17 H 0.163179 18 C -0.286694 19 H 0.168036 20 H 0.150367 21 C -0.286676 22 H 0.168034 23 H 0.150361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034592 2 C 0.034573 3 H 0.000000 4 H 0.000000 5 O -0.458033 6 C -0.051553 7 H 0.000000 8 C -0.051535 9 H 0.000000 10 O -0.470765 11 C 0.628402 12 C 0.628390 13 O -0.458030 14 C 0.050270 15 H 0.000000 16 C 0.050262 17 H 0.000000 18 C 0.031708 19 H 0.000000 20 H 0.000000 21 C 0.031719 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1919.9107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9141 Y= -0.0002 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1741 YY= -82.0840 ZZ= -69.1609 XY= -0.0008 XZ= -0.6970 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7011 YY= -4.6110 ZZ= 8.3121 XY= -0.0008 XZ= -0.6970 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7875 YYY= -0.0013 ZZZ= 1.7506 XYY= -27.6196 XXY= 0.0006 XXZ= -9.5771 XZZ= 7.9246 YZZ= 0.0000 YYZ= -1.0034 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7255 YYYY= -846.9467 ZZZZ= -371.7373 XXXY= -0.0014 XXXZ= -3.5581 YYYX= -0.0058 YYYZ= 0.0027 ZZZX= 14.3654 ZZZY= -0.0004 XXYY= -393.4671 XXZZ= -282.7918 YYZZ= -183.2100 XXYZ= 0.0012 YYXZ= 1.2248 ZZXY= -0.0011 N-N= 8.133686004078D+02 E-N=-3.054108271695D+03 KE= 6.071004532395D+02 Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 C,2,B5,1,A4,5,D3,0 H,6,B6,2,A5,1,D4,0 C,6,B7,2,A6,1,D5,0 H,8,B8,6,A7,2,D6,0 O,5,B9,1,A8,8,D7,0 C,10,B10,5,A9,1,D8,0 C,5,B11,1,A10,8,D9,0 O,11,B12,10,A11,5,D10,0 C,2,B13,1,A12,8,D11,0 H,14,B14,2,A13,1,D12,0 C,14,B15,2,A14,1,D13,0 H,16,B16,14,A15,2,D14,0 C,1,B17,16,A16,14,D15,0 H,18,B18,1,A17,16,D16,0 H,18,B19,1,A18,16,D17,0 C,2,B20,1,A19,16,D18,0 H,21,B21,2,A20,1,D19,0 H,21,B22,2,A21,1,D20,0 Variables: B1=2.73115457 B2=1.08749023 B3=1.08749233 B4=3.37580777 B5=2.26820899 B6=1.08166762 B7=1.39397528 B8=1.08166353 B9=2.27527365 B10=1.40003968 B11=1.2017321 B12=1.20173079 B13=1.3912443 B14=1.08667028 B15=1.40308897 B16=1.08667192 B17=1.51507129 B18=1.09801699 B19=1.0951139 B20=1.51507234 B21=1.0980147 B22=1.09511207 A1=171.2026924 A2=171.19823988 A3=105.05101404 A4=72.86195731 A5=89.7594057 A6=107.14560157 A7=126.67334349 A8=77.69638399 A9=135.55882175 A10=55.58343705 A11=121.78827302 A12=61.4913641 A13=120.09409155 A14=118.508223 A15=119.77821328 A16=119.6037889 A17=106.99471327 A18=110.53534953 A19=67.22685439 A20=106.99577876 A21=110.53381268 D1=0.00708704 D2=-18.37357505 D3=-33.68933338 D4=-128.58988296 D5=-0.00277787 D6=-102.9460362 D7=-56.82026486 D8=53.14021863 D9=-32.05374494 D10=165.71179598 D11=110.70241128 D12=-165.4705406 D13=-0.00250576 D14=-165.51394209 D15=35.38670637 D16=86.71287584 D17=-158.6751874 D18=146.90062813 D19=-120.21354322 D20=125.17357872 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\25-Feb-20 09\0\\# opt=(ts,modredundant,noeigen) freq rb3lyp/6-31g(d) geom=connec tivity\\unfrozen TS calc DFT level endo\\0,1\C,-0.0329624151,0.0117710 899,-0.0082535288\C,-0.0327215886,0.0116364118,2.7229010261\H,0.133614 6568,0.0064701212,3.7975826374\H,0.1332674658,0.0066876387,-1.08295411 65\O,3.0909004405,0.943802701,-0.8851093026\C,2.039145941,-0.624848699 7,2.0543027354\H,1.9768164192,-1.490168918,2.7003219178\C,2.0391798541 ,-0.6248956995,0.6603274564\H,1.9767046843,-1.4902160296,0.0143293402\ O,3.0813828656,1.3292307827,1.357261046\C,2.7745583842,0.5794335679,2. 4990902707\C,2.7745561072,0.5793598735,0.2154667917\O,3.0908986699,0.9 43925538,3.599649818\C,-0.1100383446,1.2317747958,2.0589393274\H,0.067 7013602,2.1580325736,2.5986683634\C,-0.1101076123,1.2318373019,0.65585 03639\H,0.0675975939,2.158145852,0.1161938126\C,-0.720368771,-1.204362 7018,0.5782037359\H,-1.7566278734,-1.193445818,0.215313657\H,-0.277520 0459,-2.1242787073,0.182080006\C,-0.7202197494,-1.2044460463,2.1364422 207\H,-1.7564106852,-1.1936048429,2.4995222458\H,-0.2772491698,-2.1243 803282,2.532382152\\Version=EM64L-G03RevE.01\State=1-A\HF=-612.6833968 \RMSD=3.227e-09\RMSF=5.471e-06\Thermal=0.\Dipole=-1.9391512,-1.4234744 ,0.000102\PG=C01 [X(C10H10O3)]\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 1 hours 10 minutes 60.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 25 19:08:24 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------------------- unfrozen TS calc DFT level endo ------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0329624151,0.0117710899,-0.0082535288 C,0,-0.0327215886,0.0116364118,2.7229010261 H,0,0.1336146568,0.0064701212,3.7975826374 H,0,0.1332674658,0.0066876387,-1.0829541165 O,0,3.0909004405,0.943802701,-0.8851093026 C,0,2.039145941,-0.6248486997,2.0543027354 H,0,1.9768164192,-1.490168918,2.7003219178 C,0,2.0391798541,-0.6248956995,0.6603274564 H,0,1.9767046843,-1.4902160296,0.0143293402 O,0,3.0813828656,1.3292307827,1.357261046 C,0,2.7745583842,0.5794335679,2.4990902707 C,0,2.7745561072,0.5793598735,0.2154667917 O,0,3.0908986699,0.943925538,3.599649818 C,0,-0.1100383446,1.2317747958,2.0589393274 H,0,0.0677013602,2.1580325736,2.5986683634 C,0,-0.1101076123,1.2318373019,0.6558503639 H,0,0.0675975939,2.158145852,0.1161938126 C,0,-0.720368771,-1.2043627018,0.5782037359 H,0,-1.7566278734,-1.193445818,0.215313657 H,0,-0.2775200459,-2.1242787073,0.182080006 C,0,-0.7202197494,-1.2044460463,2.1364422207 H,0,-1.7564106852,-1.1936048429,2.4995222458 H,0,-0.2772491698,-2.1243803282,2.532382152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(1,8) 2.2685 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.509 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.873 calculate D2E/DX2 analytically ! ! R5 R(1,16) 1.3912 calculate D2E/DX2 analytically ! ! R6 R(1,18) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.2682 calculate D2E/DX2 analytically ! ! R9 R(2,7) 2.5088 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.8729 calculate D2E/DX2 analytically ! ! R11 R(2,14) 1.3912 calculate D2E/DX2 analytically ! ! R12 R(2,21) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(3,6) 2.6587 calculate D2E/DX2 analytically ! ! R14 R(4,8) 2.659 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.2017 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.394 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.4795 calculate D2E/DX2 analytically ! ! R19 R(6,14) 2.8401 calculate D2E/DX2 analytically ! ! R20 R(6,21) 2.8208 calculate D2E/DX2 analytically ! ! R21 R(6,23) 2.8005 calculate D2E/DX2 analytically ! ! R22 R(7,21) 2.7701 calculate D2E/DX2 analytically ! ! R23 R(8,9) 1.0817 calculate D2E/DX2 analytically ! ! R24 R(8,12) 1.4795 calculate D2E/DX2 analytically ! ! R25 R(8,16) 2.8402 calculate D2E/DX2 analytically ! ! R26 R(8,18) 2.8209 calculate D2E/DX2 analytically ! ! R27 R(8,20) 2.8007 calculate D2E/DX2 analytically ! ! R28 R(9,18) 2.7702 calculate D2E/DX2 analytically ! ! R29 R(10,11) 1.4 calculate D2E/DX2 analytically ! ! R30 R(10,12) 1.4001 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.2017 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0867 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.4031 calculate D2E/DX2 analytically ! ! R34 R(16,17) 1.0867 calculate D2E/DX2 analytically ! ! R35 R(18,19) 1.098 calculate D2E/DX2 analytically ! ! R36 R(18,20) 1.0951 calculate D2E/DX2 analytically ! ! R37 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R38 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R39 R(21,23) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(4,1,16) 118.9671 calculate D2E/DX2 analytically ! ! A2 A(4,1,18) 116.6238 calculate D2E/DX2 analytically ! ! A3 A(16,1,18) 119.6038 calculate D2E/DX2 analytically ! ! A4 A(3,2,14) 118.9659 calculate D2E/DX2 analytically ! ! A5 A(3,2,21) 116.6229 calculate D2E/DX2 analytically ! ! A6 A(14,2,21) 119.6031 calculate D2E/DX2 analytically ! ! A7 A(7,6,8) 126.6709 calculate D2E/DX2 analytically ! ! A8 A(7,6,11) 120.0172 calculate D2E/DX2 analytically ! ! A9 A(8,6,11) 107.4964 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 126.6733 calculate D2E/DX2 analytically ! ! A11 A(6,8,12) 107.4978 calculate D2E/DX2 analytically ! ! A12 A(9,8,12) 120.0195 calculate D2E/DX2 analytically ! ! A13 A(11,10,12) 109.2842 calculate D2E/DX2 analytically ! ! A14 A(6,11,10) 107.438 calculate D2E/DX2 analytically ! ! A15 A(6,11,13) 130.7719 calculate D2E/DX2 analytically ! ! A16 A(10,11,13) 121.7883 calculate D2E/DX2 analytically ! ! A17 A(5,12,8) 130.7729 calculate D2E/DX2 analytically ! ! A18 A(5,12,10) 121.7875 calculate D2E/DX2 analytically ! ! A19 A(8,12,10) 107.4378 calculate D2E/DX2 analytically ! ! A20 A(2,14,15) 120.0941 calculate D2E/DX2 analytically ! ! A21 A(2,14,16) 118.5082 calculate D2E/DX2 analytically ! ! A22 A(15,14,16) 119.7787 calculate D2E/DX2 analytically ! ! A23 A(1,16,14) 118.5095 calculate D2E/DX2 analytically ! ! A24 A(1,16,17) 120.0941 calculate D2E/DX2 analytically ! ! A25 A(14,16,17) 119.7782 calculate D2E/DX2 analytically ! ! A26 A(1,18,19) 106.9947 calculate D2E/DX2 analytically ! ! A27 A(1,18,20) 110.5353 calculate D2E/DX2 analytically ! ! A28 A(1,18,21) 112.773 calculate D2E/DX2 analytically ! ! A29 A(19,18,20) 105.6908 calculate D2E/DX2 analytically ! ! A30 A(19,18,21) 109.3044 calculate D2E/DX2 analytically ! ! A31 A(20,18,21) 111.2007 calculate D2E/DX2 analytically ! ! A32 A(2,21,18) 112.7731 calculate D2E/DX2 analytically ! ! A33 A(2,21,22) 106.9958 calculate D2E/DX2 analytically ! ! A34 A(2,21,23) 110.5338 calculate D2E/DX2 analytically ! ! A35 A(18,21,22) 109.3039 calculate D2E/DX2 analytically ! ! A36 A(18,21,23) 111.2007 calculate D2E/DX2 analytically ! ! A37 A(22,21,23) 105.6918 calculate D2E/DX2 analytically ! ! D1 D(4,1,16,14) -169.9749 calculate D2E/DX2 analytically ! ! D2 D(4,1,16,17) -4.5031 calculate D2E/DX2 analytically ! ! D3 D(18,1,16,14) 35.3867 calculate D2E/DX2 analytically ! ! D4 D(18,1,16,17) -159.1415 calculate D2E/DX2 analytically ! ! D5 D(4,1,18,19) -68.5035 calculate D2E/DX2 analytically ! ! D6 D(4,1,18,20) 46.1084 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,21) 171.2836 calculate D2E/DX2 analytically ! ! D8 D(16,1,18,19) 86.7129 calculate D2E/DX2 analytically ! ! D9 D(16,1,18,20) -158.6752 calculate D2E/DX2 analytically ! ! D10 D(16,1,18,21) -33.5 calculate D2E/DX2 analytically ! ! D11 D(3,2,14,15) 4.507 calculate D2E/DX2 analytically ! ! D12 D(3,2,14,16) 169.975 calculate D2E/DX2 analytically ! ! D13 D(21,2,14,15) 159.1384 calculate D2E/DX2 analytically ! ! D14 D(21,2,14,16) -35.3936 calculate D2E/DX2 analytically ! ! D15 D(3,2,21,18) -171.2897 calculate D2E/DX2 analytically ! ! D16 D(3,2,21,22) 68.4973 calculate D2E/DX2 analytically ! ! D17 D(3,2,21,23) -46.1156 calculate D2E/DX2 analytically ! ! D18 D(14,2,21,18) 33.5008 calculate D2E/DX2 analytically ! ! D19 D(14,2,21,22) -86.7122 calculate D2E/DX2 analytically ! ! D20 D(14,2,21,23) 158.6749 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) 0.0119 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,12) -152.7092 calculate D2E/DX2 analytically ! ! D23 D(11,6,8,9) 152.719 calculate D2E/DX2 analytically ! ! D24 D(11,6,8,12) -0.0021 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,10) 160.4057 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,13) -20.0886 calculate D2E/DX2 analytically ! ! D27 D(8,6,11,10) 5.5408 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,13) -174.9536 calculate D2E/DX2 analytically ! ! D29 D(6,8,12,5) 174.9559 calculate D2E/DX2 analytically ! ! D30 D(6,8,12,10) -5.5373 calculate D2E/DX2 analytically ! ! D31 D(9,8,12,5) 20.0781 calculate D2E/DX2 analytically ! ! D32 D(9,8,12,10) -160.4151 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,6) -9.1543 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,13) 171.2862 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,5) -171.2864 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,8) 9.153 calculate D2E/DX2 analytically ! ! D37 D(2,14,16,1) 0.0049 calculate D2E/DX2 analytically ! ! D38 D(2,14,16,17) -165.5139 calculate D2E/DX2 analytically ! ! D39 D(15,14,16,1) 165.52 calculate D2E/DX2 analytically ! ! D40 D(15,14,16,17) 0.0011 calculate D2E/DX2 analytically ! ! D41 D(1,18,21,2) 0.001 calculate D2E/DX2 analytically ! ! D42 D(1,18,21,22) 118.879 calculate D2E/DX2 analytically ! ! D43 D(1,18,21,23) -124.81 calculate D2E/DX2 analytically ! ! D44 D(19,18,21,2) -118.876 calculate D2E/DX2 analytically ! ! D45 D(19,18,21,22) 0.002 calculate D2E/DX2 analytically ! ! D46 D(19,18,21,23) 116.3131 calculate D2E/DX2 analytically ! ! D47 D(20,18,21,2) 124.8139 calculate D2E/DX2 analytically ! ! D48 D(20,18,21,22) -116.3081 calculate D2E/DX2 analytically ! ! D49 D(20,18,21,23) 0.0029 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.032962 0.011771 -0.008254 2 6 0 -0.032722 0.011636 2.722901 3 1 0 0.133615 0.006470 3.797583 4 1 0 0.133267 0.006688 -1.082954 5 8 0 3.090900 0.943803 -0.885109 6 6 0 2.039146 -0.624849 2.054303 7 1 0 1.976816 -1.490169 2.700322 8 6 0 2.039180 -0.624896 0.660327 9 1 0 1.976705 -1.490216 0.014329 10 8 0 3.081383 1.329231 1.357261 11 6 0 2.774558 0.579434 2.499090 12 6 0 2.774556 0.579360 0.215467 13 8 0 3.090899 0.943926 3.599650 14 6 0 -0.110038 1.231775 2.058939 15 1 0 0.067701 2.158033 2.598668 16 6 0 -0.110108 1.231837 0.655850 17 1 0 0.067598 2.158146 0.116194 18 6 0 -0.720369 -1.204363 0.578204 19 1 0 -1.756628 -1.193446 0.215314 20 1 0 -0.277520 -2.124279 0.182080 21 6 0 -0.720220 -1.204446 2.136442 22 1 0 -1.756411 -1.193605 2.499522 23 1 0 -0.277249 -2.124380 2.532382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731155 0.000000 3 H 3.809484 1.087490 0.000000 4 H 1.087492 3.809476 4.880537 0.000000 5 O 3.375808 4.862477 5.617093 3.108845 0.000000 6 C 2.992166 2.268209 2.658691 3.724727 3.493851 7 H 3.692075 2.508819 2.615588 4.466814 4.474452 8 C 2.268506 2.992016 3.724536 2.659028 2.440349 9 H 2.509031 3.691844 4.466549 2.615915 2.823981 10 O 3.646845 3.646735 4.048976 4.049093 2.275274 11 C 3.806729 2.872857 2.998158 4.487259 3.418427 12 C 2.873042 3.806619 4.487129 2.998376 1.201732 13 O 4.862549 3.375627 3.108622 5.617186 4.484759 14 C 2.401590 1.391244 2.140939 3.381055 4.358481 15 H 3.378256 2.152332 2.463932 4.264613 4.769779 16 C 1.391239 2.401578 3.381036 2.140949 3.564263 17 H 2.152330 3.378238 4.264586 2.463948 3.408460 18 C 1.515071 2.559539 3.543981 2.225934 4.613206 19 H 2.115077 3.272930 4.224389 2.587957 5.410850 20 H 2.158412 3.328338 4.216750 2.511986 4.679559 21 C 2.559536 1.515072 2.225924 3.543981 5.316896 22 H 3.272941 2.115091 2.587921 4.224420 6.286546 23 H 3.328310 2.158393 2.511984 4.216709 5.695386 6 7 8 9 10 6 C 0.000000 7 H 1.081668 0.000000 8 C 1.393975 2.216791 0.000000 9 H 2.216811 2.685993 1.081664 0.000000 10 O 2.321756 3.312536 2.321748 3.312561 0.000000 11 C 1.479515 2.227137 2.317809 3.330774 1.400040 12 C 2.317814 3.330742 1.479497 2.227143 1.400051 13 O 2.440355 2.823966 3.493842 4.474483 2.275271 14 C 2.840082 3.489314 3.165830 3.993014 3.269101 15 H 3.453600 4.118790 3.922828 4.861360 3.363076 16 C 3.165793 3.993048 2.840231 3.489400 3.269109 17 H 3.922796 4.861382 3.453772 4.118933 3.363071 18 C 3.182707 3.443817 2.820928 2.770175 4.634581 19 H 4.255947 4.494654 3.863864 3.750499 5.574432 20 H 3.334734 3.438847 2.800709 2.347702 4.958831 21 C 2.820776 2.770127 3.182621 3.443607 4.634525 22 H 3.863671 3.750367 4.255887 4.494476 5.574379 23 H 2.800507 2.347603 3.334499 3.438468 4.958704 11 12 13 14 15 11 C 0.000000 12 C 2.283623 0.000000 13 O 1.201731 3.418432 0.000000 14 C 2.990013 3.484956 3.564077 0.000000 15 H 3.135118 3.936867 3.408187 1.086670 0.000000 16 C 3.484891 2.990142 4.358359 1.403089 2.159629 17 H 3.936771 3.135290 4.769606 2.159625 2.482475 18 C 4.368781 3.940526 5.316958 2.915450 4.001129 19 H 5.374978 4.865642 6.286541 3.462933 4.498996 20 H 4.689753 4.077493 5.695604 3.848863 4.929226 21 C 3.940459 4.368703 4.613144 2.512668 3.484356 22 H 4.865526 5.374939 5.410705 2.964308 3.817157 23 H 4.077407 4.689544 4.679528 3.393506 4.296795 16 17 18 19 20 16 C 0.000000 17 H 1.086672 0.000000 18 C 2.512672 3.484366 0.000000 19 H 2.964304 3.817170 1.098017 0.000000 20 H 3.393523 4.296814 1.095114 1.747946 0.000000 21 C 2.915453 4.001135 1.558238 2.182887 2.204905 22 H 3.462977 4.499055 2.182880 2.284209 2.902380 23 H 3.848832 4.929190 2.204904 2.902414 2.350302 21 22 23 21 C 0.000000 22 H 1.098015 0.000000 23 H 1.095112 1.747954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310943 1.365570 0.298120 2 6 0 -1.310778 -1.365585 0.297890 3 1 0 -1.158005 -2.440267 0.231900 4 1 0 -1.158232 2.440270 0.232260 5 8 0 1.936755 2.242416 0.015854 6 6 0 0.381758 -0.696984 -1.056018 7 1 0 0.005527 -1.342997 -1.837761 8 6 0 0.381777 0.696991 -1.056065 9 1 0 0.005415 1.342995 -1.837747 10 8 0 2.069659 0.000043 0.377752 11 6 0 1.508559 -1.141781 -0.206642 12 6 0 1.508538 1.141843 -0.206696 13 8 0 1.936783 -2.242343 0.015942 14 6 0 -0.933901 -0.701632 1.460942 15 1 0 -0.427940 -1.241367 2.256895 16 6 0 -0.933938 0.701457 1.461034 17 1 0 -0.427987 1.241107 2.257054 18 6 0 -2.397466 0.779121 -0.579939 19 1 0 -3.357070 1.142012 -0.188645 20 1 0 -2.324007 1.175251 -1.598251 21 6 0 -2.397363 -0.779117 -0.580081 22 1 0 -3.356934 -1.142196 -0.188886 23 1 0 -2.323801 -1.175051 -1.598460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240464 0.8477465 0.6467134 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 813.3686004078 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: chk.chk 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) 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 integrals in memory in canonical form, NReq= 275827195. SCF Done: E(RB+HF-LYP) = -612.683396767 A.U. after 1 cycles Convg = 0.3295D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 270417748. There are 72 degrees of freedom in the 1st order CPHF. 69 vectors were produced by pass 0. AX will form 69 AO Fock derivatives at one time. 69 vectors were produced by pass 1. 69 vectors were produced by pass 2. 69 vectors were produced by pass 3. 69 vectors were produced by pass 4. 58 vectors were produced by pass 5. 6 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 412 with in-core refinement. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44301 0.45561 0.46119 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59322 0.61787 Alpha virt. eigenvalues -- 0.62010 0.63278 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77416 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82295 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89302 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94390 0.97258 0.99761 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04432 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14948 1.15944 1.18248 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24274 1.31788 1.35073 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38493 1.40376 1.43688 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50209 1.51623 1.52384 1.61585 1.63364 Alpha virt. eigenvalues -- 1.69144 1.71426 1.72023 1.73009 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77919 1.79645 1.80457 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85992 1.86526 1.89842 Alpha virt. eigenvalues -- 1.92883 1.95317 1.96029 1.98631 2.01078 Alpha virt. eigenvalues -- 2.04060 2.05343 2.07179 2.08685 2.08814 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29474 2.29540 2.31464 2.37116 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46730 Alpha virt. eigenvalues -- 2.52137 2.57991 2.58158 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67366 2.69211 2.69763 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89750 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08488 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09580 4.10947 4.17762 4.30262 Alpha virt. eigenvalues -- 4.34171 4.40755 4.41729 4.50918 4.54858 Alpha virt. eigenvalues -- 4.55467 4.74083 4.93952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989170 -0.021651 0.000227 0.364730 -0.002596 -0.018691 2 C -0.021651 4.989214 0.364728 0.000227 0.000023 0.100682 3 H 0.000227 0.364728 0.559473 -0.000004 0.000000 -0.013645 4 H 0.364730 0.000227 -0.000004 0.559468 0.002776 0.001415 5 O -0.002596 0.000023 0.000000 0.002776 7.984610 0.003664 6 C -0.018691 0.100682 -0.013645 0.001415 0.003664 5.397149 7 H 0.000943 -0.009888 -0.000242 -0.000042 -0.000034 0.356126 8 C 0.100649 -0.018700 0.001417 -0.013635 -0.074189 0.368485 9 H -0.009878 0.000943 -0.000042 -0.000241 0.000418 -0.030383 10 O -0.002027 -0.002027 0.000070 0.000070 -0.065069 -0.099417 11 C 0.000234 -0.005504 -0.000207 -0.000021 0.000059 0.325383 12 C -0.005496 0.000234 -0.000021 -0.000206 0.610140 -0.030438 13 O 0.000023 -0.002597 0.002778 0.000000 -0.000027 -0.074188 14 C -0.042797 0.546452 -0.038225 0.006671 0.000144 -0.003747 15 H 0.005500 -0.047015 -0.006575 -0.000121 0.000002 0.000664 16 C 0.546470 -0.042798 0.006671 -0.038224 -0.002276 -0.030019 17 H -0.047015 0.005500 -0.000121 -0.006575 0.000299 -0.000076 18 C 0.372819 -0.031952 0.004711 -0.045643 0.000089 -0.010359 19 H -0.035601 0.001682 -0.000094 -0.000718 -0.000001 0.000187 20 H -0.033834 0.001401 -0.000143 -0.001301 0.000004 0.001199 21 C -0.031952 0.372817 -0.045641 0.004711 0.000000 -0.012757 22 H 0.001682 -0.035597 -0.000719 -0.000094 0.000000 0.002102 23 H 0.001400 -0.033840 -0.001300 -0.000143 0.000000 -0.005208 7 8 9 10 11 12 1 C 0.000943 0.100649 -0.009878 -0.002027 0.000234 -0.005496 2 C -0.009888 -0.018700 0.000943 -0.002027 -0.005504 0.000234 3 H -0.000242 0.001417 -0.000042 0.000070 -0.000207 -0.000021 4 H -0.000042 -0.013635 -0.000241 0.000070 -0.000021 -0.000206 5 O -0.000034 -0.074189 0.000418 -0.065069 0.000059 0.610140 6 C 0.356126 0.368485 -0.030383 -0.099417 0.325383 -0.030438 7 H 0.527677 -0.030380 -0.002602 0.002655 -0.026619 0.003712 8 C -0.030380 5.397087 0.356129 -0.099414 -0.030442 0.325417 9 H -0.002602 0.356129 0.527681 0.002655 0.003712 -0.026620 10 O 0.002655 -0.099414 0.002655 8.360692 0.215551 0.215538 11 C -0.026619 -0.030442 0.003712 0.215551 4.305776 -0.025546 12 C 0.003712 0.325417 -0.026620 0.215538 -0.025546 4.305749 13 O 0.000418 0.003664 -0.000034 -0.065068 0.610133 0.000059 14 C 0.000292 -0.030026 0.000617 0.003592 -0.002571 -0.000912 15 H -0.000073 -0.000076 0.000007 -0.000306 0.001552 -0.000066 16 C 0.000618 -0.003732 0.000291 0.003591 -0.000913 -0.002570 17 H 0.000007 0.000664 -0.000073 -0.000306 -0.000066 0.001552 18 C -0.000388 -0.012743 -0.003139 -0.000007 0.000133 0.000741 19 H 0.000014 0.002101 0.000061 0.000000 0.000002 -0.000028 20 H -0.000242 -0.005207 0.004556 0.000000 -0.000019 0.000255 21 C -0.003142 -0.010362 -0.000388 -0.000007 0.000743 0.000133 22 H 0.000061 0.000187 0.000014 0.000000 -0.000028 0.000002 23 H 0.004558 0.001200 -0.000242 0.000000 0.000256 -0.000019 13 14 15 16 17 18 1 C 0.000023 -0.042797 0.005500 0.546470 -0.047015 0.372819 2 C -0.002597 0.546452 -0.047015 -0.042798 0.005500 -0.031952 3 H 0.002778 -0.038225 -0.006575 0.006671 -0.000121 0.004711 4 H 0.000000 0.006671 -0.000121 -0.038224 -0.006575 -0.045643 5 O -0.000027 0.000144 0.000002 -0.002276 0.000299 0.000089 6 C -0.074188 -0.003747 0.000664 -0.030019 -0.000076 -0.010359 7 H 0.000418 0.000292 -0.000073 0.000618 0.000007 -0.000388 8 C 0.003664 -0.030026 -0.000076 -0.003732 0.000664 -0.012743 9 H -0.000034 0.000617 0.000007 0.000291 -0.000073 -0.003139 10 O -0.065068 0.003592 -0.000306 0.003591 -0.000306 -0.000007 11 C 0.610133 -0.002571 0.001552 -0.000913 -0.000066 0.000133 12 C 0.000059 -0.000912 -0.000066 -0.002570 0.001552 0.000741 13 O 7.984610 -0.002277 0.000300 0.000144 0.000002 0.000000 14 C -0.002277 4.895999 0.372196 0.512281 -0.045388 -0.028367 15 H 0.000300 0.372196 0.557647 -0.045387 -0.006169 -0.000087 16 C 0.000144 0.512281 -0.045387 4.895966 0.372196 -0.031223 17 H 0.000002 -0.045388 -0.006169 0.372196 0.557650 0.005056 18 C 0.000000 -0.028367 -0.000087 -0.031223 0.005056 5.061501 19 H 0.000000 0.001668 -0.000002 -0.005805 -0.000088 0.375136 20 H 0.000000 0.000743 0.000012 0.003594 -0.000151 0.364450 21 C 0.000089 -0.031222 0.005056 -0.028368 -0.000087 0.327561 22 H -0.000001 -0.005805 -0.000088 0.001668 -0.000002 -0.032127 23 H 0.000004 0.003594 -0.000151 0.000743 0.000012 -0.029469 19 20 21 22 23 1 C -0.035601 -0.033834 -0.031952 0.001682 0.001400 2 C 0.001682 0.001401 0.372817 -0.035597 -0.033840 3 H -0.000094 -0.000143 -0.045641 -0.000719 -0.001300 4 H -0.000718 -0.001301 0.004711 -0.000094 -0.000143 5 O -0.000001 0.000004 0.000000 0.000000 0.000000 6 C 0.000187 0.001199 -0.012757 0.002102 -0.005208 7 H 0.000014 -0.000242 -0.003142 0.000061 0.004558 8 C 0.002101 -0.005207 -0.010362 0.000187 0.001200 9 H 0.000061 0.004556 -0.000388 0.000014 -0.000242 10 O 0.000000 0.000000 -0.000007 0.000000 0.000000 11 C 0.000002 -0.000019 0.000743 -0.000028 0.000256 12 C -0.000028 0.000255 0.000133 0.000002 -0.000019 13 O 0.000000 0.000000 0.000089 -0.000001 0.000004 14 C 0.001668 0.000743 -0.031222 -0.005805 0.003594 15 H -0.000002 0.000012 0.005056 -0.000088 -0.000151 16 C -0.005805 0.003594 -0.028368 0.001668 0.000743 17 H -0.000088 -0.000151 -0.000087 -0.000002 0.000012 18 C 0.375136 0.364450 0.327561 -0.032127 -0.029469 19 H 0.570713 -0.037924 -0.032127 -0.011443 0.004233 20 H -0.037924 0.587027 -0.029469 0.004233 -0.009550 21 C -0.032127 -0.029469 5.061504 0.375137 0.364449 22 H -0.011443 0.004233 0.375137 0.570709 -0.037923 23 H 0.004233 -0.009550 0.364449 -0.037923 0.587035 Mulliken atomic charges: 1 1 C -0.132309 2 C -0.132332 3 H 0.166905 4 H 0.166902 5 O -0.458034 6 C -0.228126 7 H 0.176573 8 C -0.228093 9 H 0.176559 10 O -0.470764 11 C 0.628402 12 C 0.628390 13 O -0.458031 14 C -0.112911 15 H 0.163181 16 C -0.112918 17 H 0.163179 18 C -0.286694 19 H 0.168036 20 H 0.150367 21 C -0.286676 22 H 0.168034 23 H 0.150361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034592 2 C 0.034573 3 H 0.000000 4 H 0.000000 5 O -0.458034 6 C -0.051553 7 H 0.000000 8 C -0.051534 9 H 0.000000 10 O -0.470764 11 C 0.628402 12 C 0.628390 13 O -0.458031 14 C 0.050270 15 H 0.000000 16 C 0.050261 17 H 0.000000 18 C 0.031708 19 H 0.000000 20 H 0.000000 21 C 0.031720 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.114633 2 C 0.114540 3 H 0.003855 4 H 0.003847 5 O -0.706671 6 C -0.140819 7 H 0.043488 8 C -0.140961 9 H 0.043503 10 O -0.752021 11 C 1.079602 12 C 1.079662 13 O -0.706643 14 C -0.096308 15 H 0.048044 16 C -0.096323 17 H 0.048037 18 C 0.074746 19 H -0.024409 20 H -0.020082 21 C 0.074777 22 H -0.024408 23 H -0.020088 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.118480 2 C 0.118395 3 H 0.000000 4 H 0.000000 5 O -0.706671 6 C -0.097331 7 H 0.000000 8 C -0.097458 9 H 0.000000 10 O -0.752021 11 C 1.079602 12 C 1.079662 13 O -0.706643 14 C -0.048264 15 H 0.000000 16 C -0.048286 17 H 0.000000 18 C 0.030255 19 H 0.000000 20 H 0.000000 21 C 0.030281 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1919.9107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9141 Y= -0.0002 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1741 YY= -82.0840 ZZ= -69.1609 XY= -0.0008 XZ= -0.6970 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7011 YY= -4.6110 ZZ= 8.3121 XY= -0.0008 XZ= -0.6970 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7875 YYY= -0.0013 ZZZ= 1.7506 XYY= -27.6197 XXY= 0.0006 XXZ= -9.5771 XZZ= 7.9246 YZZ= 0.0000 YYZ= -1.0034 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7255 YYYY= -846.9469 ZZZZ= -371.7373 XXXY= -0.0014 XXXZ= -3.5581 YYYX= -0.0057 YYYZ= 0.0027 ZZZX= 14.3654 ZZZY= -0.0004 XXYY= -393.4672 XXZZ= -282.7918 YYZZ= -183.2100 XXYZ= 0.0012 YYXZ= 1.2248 ZZXY= -0.0011 N-N= 8.133686004078D+02 E-N=-3.054108272469D+03 KE= 6.071004557551D+02 Exact polarizability: 116.714 0.000 120.937 -1.897 -0.001 93.072 Approx polarizability: 182.083 0.003 232.694 -16.757 -0.005 170.736 Full mass-weighted force constant matrix: Low frequencies --- -447.0294 -14.2245 -0.0009 -0.0007 0.0005 4.5954 Low frequencies --- 11.2606 59.6561 118.3583 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2480919 23.7341093 7.2774549 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -447.0288 59.6428 118.3368 Red. masses -- 7.5735 4.5307 6.0167 Frc consts -- 0.8917 0.0095 0.0496 IR Inten -- 1.4411 1.2846 0.2313 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.24 -0.05 0.03 -0.15 -0.18 -0.02 0.08 2 6 0.28 0.09 -0.24 0.05 0.02 0.15 0.18 -0.02 -0.08 3 1 0.16 0.07 -0.14 0.12 0.03 0.23 0.32 0.00 -0.14 4 1 0.16 -0.07 -0.14 -0.12 0.03 -0.23 -0.32 0.00 0.14 5 8 0.01 0.00 -0.01 0.00 -0.04 0.20 0.28 0.00 -0.10 6 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 -0.04 0.15 -0.02 7 1 0.13 0.07 -0.08 -0.08 0.10 -0.04 -0.03 0.20 -0.07 8 6 -0.27 0.08 0.25 0.01 0.05 0.04 0.04 0.15 0.02 9 1 0.13 -0.07 -0.08 0.08 0.10 0.04 0.03 0.20 0.07 10 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 11 6 -0.04 -0.01 0.02 -0.01 -0.03 -0.10 -0.10 0.05 0.02 12 6 -0.04 0.01 0.02 0.01 -0.03 0.10 0.10 0.05 -0.02 13 8 0.01 0.00 -0.01 0.00 -0.04 -0.20 -0.28 0.00 0.10 14 6 0.01 0.06 0.02 0.04 0.16 0.07 0.10 -0.04 -0.04 15 1 -0.23 -0.01 0.12 0.09 0.27 0.11 0.19 -0.01 -0.08 16 6 0.01 -0.06 0.02 -0.04 0.16 -0.07 -0.10 -0.04 0.04 17 1 -0.23 0.01 0.12 -0.09 0.27 -0.11 -0.19 -0.01 0.08 18 6 0.01 0.00 -0.01 0.01 -0.11 -0.12 -0.04 -0.12 -0.03 19 1 0.10 0.02 0.17 -0.02 -0.04 -0.25 -0.11 -0.16 -0.17 20 1 -0.13 -0.01 -0.02 0.08 -0.27 -0.18 0.07 -0.15 -0.03 21 6 0.01 0.00 -0.01 -0.01 -0.11 0.12 0.04 -0.12 0.03 22 1 0.10 -0.02 0.17 0.02 -0.04 0.25 0.11 -0.16 0.17 23 1 -0.13 0.01 -0.02 -0.08 -0.27 0.18 -0.07 -0.15 0.03 4 5 6 A A A Frequencies -- 126.1297 164.5565 175.4822 Red. masses -- 6.9821 4.9144 15.1605 Frc consts -- 0.0654 0.0784 0.2751 IR Inten -- 4.0320 0.0021 2.3972 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.05 0.23 -0.13 -0.12 -0.01 0.00 0.00 2 6 0.14 0.00 -0.05 -0.23 -0.13 0.12 -0.01 0.00 0.00 3 1 0.15 0.01 -0.08 -0.25 -0.14 0.09 0.01 0.01 -0.01 4 1 0.15 -0.01 -0.08 0.25 -0.14 -0.09 0.01 -0.01 -0.01 5 8 -0.21 0.01 0.15 0.08 0.07 -0.03 -0.26 0.08 0.31 6 6 0.03 0.00 -0.17 0.05 0.10 -0.08 0.00 0.00 0.03 7 1 0.06 -0.01 -0.17 -0.02 0.13 -0.06 -0.09 -0.02 0.09 8 6 0.03 0.00 -0.17 -0.05 0.10 0.08 0.00 0.00 0.03 9 1 0.06 0.01 -0.17 0.02 0.13 0.06 -0.09 0.02 0.09 10 8 -0.20 0.00 0.08 0.00 0.07 0.00 0.53 0.00 -0.55 11 6 -0.12 -0.01 0.01 -0.04 0.07 -0.02 0.08 -0.02 -0.06 12 6 -0.12 0.01 0.01 0.04 0.07 0.02 0.08 0.02 -0.06 13 8 -0.21 -0.01 0.15 -0.08 0.07 0.03 -0.26 -0.08 0.31 14 6 0.26 0.00 -0.09 -0.07 -0.11 0.04 -0.05 0.00 0.01 15 1 0.36 0.00 -0.16 -0.11 -0.13 0.05 -0.07 0.00 0.02 16 6 0.26 0.00 -0.09 0.07 -0.11 -0.04 -0.05 0.00 0.01 17 1 0.36 0.00 -0.15 0.11 -0.13 -0.05 -0.07 0.00 0.02 18 6 0.04 0.00 0.06 0.14 -0.05 -0.08 0.00 0.00 -0.02 19 1 0.09 0.00 0.17 0.19 0.16 -0.15 -0.01 0.00 -0.04 20 1 -0.06 0.00 0.06 0.23 -0.18 -0.13 0.02 0.00 -0.02 21 6 0.04 0.00 0.06 -0.14 -0.05 0.08 0.00 0.00 -0.02 22 1 0.09 0.00 0.17 -0.19 0.16 0.15 -0.01 0.00 -0.04 23 1 -0.06 0.00 0.06 -0.23 -0.18 0.13 0.02 0.00 -0.02 7 8 9 A A A Frequencies -- 208.6213 242.3462 365.1838 Red. masses -- 1.9730 3.9025 3.2799 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0724 2.7896 0.1422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.07 -0.08 -0.01 -0.10 -0.10 0.02 0.05 2 6 0.05 0.02 -0.07 -0.08 0.01 -0.10 -0.10 -0.02 0.05 3 1 0.03 0.02 -0.13 -0.10 0.00 -0.12 -0.17 -0.03 0.08 4 1 -0.03 0.02 0.13 -0.10 0.00 -0.12 -0.17 0.03 0.08 5 8 -0.05 0.00 0.00 0.10 -0.02 0.06 -0.04 0.02 -0.06 6 6 -0.02 -0.03 0.03 0.03 -0.01 0.04 -0.09 0.01 0.15 7 1 0.01 -0.04 0.02 0.07 0.01 0.00 -0.11 0.00 0.18 8 6 0.02 -0.03 -0.03 0.03 0.01 0.04 -0.09 -0.01 0.15 9 1 -0.01 -0.04 -0.02 0.07 -0.01 0.00 -0.11 0.00 0.18 10 8 0.00 0.00 0.00 0.07 0.00 0.02 0.05 0.00 0.02 11 6 0.02 -0.01 0.02 0.06 0.00 0.04 -0.03 0.00 0.05 12 6 -0.02 -0.01 -0.02 0.06 0.00 0.04 -0.03 0.00 0.05 13 8 0.05 0.00 0.00 0.10 0.02 0.06 -0.04 -0.02 -0.06 14 6 0.05 -0.04 -0.04 0.07 0.00 -0.15 0.17 0.00 -0.06 15 1 0.11 -0.05 -0.08 0.20 0.00 -0.23 0.36 -0.01 -0.19 16 6 -0.05 -0.04 0.04 0.07 0.00 -0.15 0.17 0.00 -0.06 17 1 -0.11 -0.05 0.08 0.20 0.00 -0.23 0.36 0.01 -0.19 18 6 0.09 0.05 -0.11 -0.23 0.00 0.08 0.03 0.00 -0.11 19 1 0.03 0.22 -0.42 -0.15 0.02 0.25 -0.04 0.01 -0.31 20 1 0.40 -0.09 -0.14 -0.40 0.00 0.06 0.23 0.00 -0.09 21 6 -0.09 0.05 0.11 -0.23 0.00 0.08 0.03 0.00 -0.11 22 1 -0.03 0.22 0.42 -0.15 -0.02 0.25 -0.04 -0.01 -0.31 23 1 -0.40 -0.09 0.14 -0.40 0.00 0.06 0.23 0.00 -0.09 10 11 12 A A A Frequencies -- 409.0529 414.8578 537.5445 Red. masses -- 9.1846 6.2817 4.5704 Frc consts -- 0.9055 0.6370 0.7781 IR Inten -- 7.9876 1.0992 0.4757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 0.02 -0.02 0.03 0.13 0.03 0.09 2 6 -0.05 0.00 0.06 -0.02 -0.02 -0.03 -0.13 0.03 -0.09 3 1 -0.12 -0.02 0.11 -0.04 -0.03 0.04 0.06 0.05 0.08 4 1 -0.12 0.02 0.11 0.04 -0.03 -0.04 -0.06 0.05 -0.08 5 8 0.25 -0.22 0.24 0.03 0.06 0.14 -0.03 0.00 -0.02 6 6 -0.18 -0.02 -0.07 -0.25 -0.03 0.29 -0.02 0.02 -0.01 7 1 -0.26 0.01 -0.06 -0.20 -0.14 0.36 -0.04 0.04 -0.02 8 6 -0.18 0.02 -0.07 0.25 -0.03 -0.29 0.02 0.02 0.01 9 1 -0.26 -0.01 -0.06 0.20 -0.14 -0.36 0.04 0.04 0.02 10 8 -0.20 0.00 -0.24 0.00 0.06 0.00 0.00 -0.03 0.00 11 6 -0.08 0.02 -0.09 -0.12 0.07 0.13 -0.01 -0.02 0.00 12 6 -0.08 -0.02 -0.09 0.12 0.07 -0.13 0.01 -0.02 0.00 13 8 0.25 0.22 0.24 -0.03 0.06 -0.14 0.03 0.00 0.02 14 6 0.06 0.00 0.02 -0.11 -0.02 0.03 0.06 0.16 -0.20 15 1 0.10 -0.02 -0.01 -0.23 -0.07 0.07 0.23 0.06 -0.38 16 6 0.06 0.00 0.02 0.11 -0.02 -0.03 -0.06 0.16 0.20 17 1 0.10 0.02 -0.01 0.23 -0.07 -0.07 -0.23 0.06 0.38 18 6 0.05 0.00 -0.07 0.04 -0.08 0.02 0.15 -0.16 0.11 19 1 -0.02 0.00 -0.23 0.04 -0.07 0.03 0.21 -0.10 0.18 20 1 0.20 0.00 -0.05 0.02 -0.06 0.03 0.11 -0.10 0.13 21 6 0.05 0.00 -0.07 -0.04 -0.08 -0.02 -0.15 -0.16 -0.11 22 1 -0.02 0.00 -0.23 -0.04 -0.07 -0.03 -0.21 -0.10 -0.18 23 1 0.20 0.00 -0.05 -0.02 -0.06 -0.03 -0.11 -0.10 -0.13 13 14 15 A A A Frequencies -- 552.2470 593.1850 600.6173 Red. masses -- 3.0961 6.0098 4.7773 Frc consts -- 0.5563 1.2459 1.0154 IR Inten -- 0.4125 0.1649 5.9011 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.10 0.02 0.31 -0.01 -0.01 0.02 0.06 2 6 -0.07 -0.05 0.10 0.02 -0.31 -0.01 0.01 0.02 -0.06 3 1 -0.05 -0.04 -0.02 0.12 -0.30 -0.01 0.00 0.01 0.04 4 1 0.05 -0.04 0.02 0.12 0.30 -0.01 0.00 0.01 -0.04 5 8 0.04 0.00 0.05 -0.01 -0.10 -0.02 0.15 -0.06 0.10 6 6 0.02 -0.04 0.06 -0.05 0.03 0.05 0.20 -0.12 0.02 7 1 0.00 -0.15 0.16 -0.11 -0.04 0.14 0.40 -0.33 0.09 8 6 -0.02 -0.04 -0.06 -0.05 -0.03 0.05 -0.20 -0.12 -0.02 9 1 0.00 -0.15 -0.16 -0.11 0.04 0.14 -0.40 -0.33 -0.10 10 8 0.00 0.04 0.00 0.05 0.00 -0.01 0.00 0.13 0.00 11 6 -0.01 0.03 0.05 -0.05 0.08 0.05 0.15 0.11 0.08 12 6 0.01 0.03 -0.05 -0.05 -0.08 0.05 -0.15 0.11 -0.08 13 8 -0.04 0.00 -0.05 -0.01 0.09 -0.02 -0.15 -0.06 -0.10 14 6 0.23 -0.04 -0.03 -0.10 -0.03 -0.21 -0.08 0.05 -0.03 15 1 0.48 0.04 -0.13 -0.06 0.21 -0.07 -0.17 -0.01 -0.01 16 6 -0.23 -0.04 0.03 -0.10 0.03 -0.21 0.08 0.05 0.03 17 1 -0.48 0.04 0.13 -0.06 -0.21 -0.07 0.17 -0.01 0.01 18 6 -0.02 0.08 -0.02 0.16 0.06 0.13 0.03 -0.04 0.01 19 1 0.06 0.06 0.19 0.13 -0.11 0.21 -0.01 0.00 -0.12 20 1 -0.21 0.09 -0.03 -0.08 -0.04 0.07 0.15 -0.05 0.02 21 6 0.02 0.08 0.02 0.16 -0.06 0.13 -0.03 -0.04 -0.01 22 1 -0.06 0.06 -0.19 0.13 0.11 0.21 0.01 0.00 0.12 23 1 0.21 0.09 0.03 -0.08 0.04 0.07 -0.15 -0.05 -0.02 16 17 18 A A A Frequencies -- 625.2093 717.7731 730.7721 Red. masses -- 9.3288 8.0410 4.1057 Frc consts -- 2.1485 2.4408 1.2918 IR Inten -- 3.6276 22.4914 17.3987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 2 6 -0.02 -0.14 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 3 1 -0.11 -0.16 0.09 0.12 0.03 -0.11 0.15 0.03 -0.09 4 1 -0.11 0.16 0.09 -0.12 0.03 0.11 0.15 -0.03 -0.09 5 8 0.10 0.35 0.07 -0.10 -0.18 0.00 -0.07 -0.02 0.05 6 6 -0.01 -0.05 0.07 0.14 0.35 0.14 -0.04 0.01 0.06 7 1 -0.26 0.22 -0.04 -0.01 0.29 0.28 -0.44 -0.04 0.30 8 6 -0.01 0.05 0.07 -0.14 0.35 -0.14 -0.04 -0.01 0.06 9 1 -0.26 -0.22 -0.04 0.01 0.29 -0.28 -0.44 0.04 0.30 10 8 -0.22 0.00 -0.09 0.00 -0.10 0.00 -0.06 0.00 0.15 11 6 0.04 -0.33 -0.08 0.12 -0.04 0.27 0.21 0.06 -0.23 12 6 0.04 0.33 -0.08 -0.12 -0.04 -0.27 0.21 -0.06 -0.23 13 8 0.10 -0.35 0.07 0.10 -0.18 0.00 -0.07 0.02 0.05 14 6 -0.02 0.00 -0.08 -0.02 -0.03 0.02 -0.03 0.00 0.00 15 1 -0.06 0.09 0.00 -0.03 -0.03 0.03 0.19 0.04 -0.11 16 6 -0.02 0.00 -0.08 0.02 -0.03 -0.02 -0.03 0.00 0.00 17 1 -0.06 -0.09 0.00 0.03 -0.03 -0.03 0.19 -0.04 -0.11 18 6 0.05 0.02 0.04 0.01 0.00 -0.01 0.00 0.01 0.00 19 1 0.02 -0.04 0.02 0.02 0.00 0.02 -0.01 0.02 -0.03 20 1 0.00 -0.03 0.02 -0.04 -0.02 -0.03 0.01 -0.01 -0.01 21 6 0.05 -0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 0.00 22 1 0.02 0.04 0.02 -0.02 0.00 -0.02 -0.01 -0.02 -0.03 23 1 0.00 0.03 0.02 0.04 -0.02 0.03 0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 746.9384 759.7901 814.3137 Red. masses -- 1.2786 8.4064 1.2311 Frc consts -- 0.4203 2.8592 0.4810 IR Inten -- 15.5457 1.8917 30.7553 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.00 -0.02 -0.01 -0.05 -0.01 2 6 0.01 0.03 0.00 -0.02 0.00 0.02 -0.01 0.05 -0.01 3 1 0.39 0.11 -0.25 0.00 0.00 -0.01 -0.10 0.04 0.02 4 1 0.40 -0.11 -0.25 0.00 0.00 0.01 -0.10 -0.04 0.02 5 8 0.02 0.01 -0.01 0.08 -0.06 -0.09 0.01 0.00 0.00 6 6 0.01 0.02 0.00 -0.13 0.05 0.21 0.02 0.02 -0.01 7 1 -0.14 -0.01 0.11 -0.28 0.11 0.23 -0.34 -0.10 0.28 8 6 0.01 -0.02 0.00 0.13 0.05 -0.21 0.02 -0.02 -0.01 9 1 -0.14 0.01 0.11 0.28 0.11 -0.23 -0.34 0.10 0.28 10 8 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 11 6 -0.04 -0.02 0.04 0.38 0.05 -0.32 -0.02 -0.01 0.02 12 6 -0.04 0.02 0.04 -0.38 0.05 0.32 -0.02 0.01 0.02 13 8 0.02 -0.01 -0.01 -0.08 -0.06 0.09 0.01 0.00 0.00 14 6 -0.06 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 -0.01 15 1 0.41 0.06 -0.23 0.07 0.00 -0.01 -0.13 -0.08 0.03 16 6 -0.06 0.01 0.02 -0.01 -0.02 -0.02 0.02 0.00 -0.01 17 1 0.41 -0.06 -0.23 -0.07 0.00 0.01 -0.13 0.08 0.03 18 6 0.01 0.02 0.00 0.04 0.00 0.00 0.05 -0.03 -0.04 19 1 -0.01 0.01 -0.02 0.08 0.01 0.10 0.11 -0.21 0.29 20 1 0.03 0.01 0.00 -0.06 0.01 0.00 -0.27 0.20 0.02 21 6 0.01 -0.02 0.00 -0.04 0.00 0.00 0.05 0.03 -0.04 22 1 -0.01 -0.01 -0.02 -0.08 0.01 -0.10 0.11 0.21 0.29 23 1 0.03 -0.01 0.00 0.06 0.01 0.00 -0.27 -0.20 0.02 22 23 24 A A A Frequencies -- 838.6418 847.2396 863.6599 Red. masses -- 2.7127 1.5549 1.3080 Frc consts -- 1.1241 0.6576 0.5748 IR Inten -- 0.6743 0.5543 20.6849 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 0.05 -0.02 -0.07 0.02 0.05 0.02 -0.01 2 6 0.05 -0.11 0.05 0.02 -0.07 -0.02 0.05 -0.02 -0.01 3 1 0.26 -0.09 0.12 -0.46 -0.16 0.33 0.14 -0.01 -0.03 4 1 0.26 0.09 0.12 0.46 -0.16 -0.33 0.14 0.01 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 -0.01 0.03 0.02 0.02 0.01 -0.03 7 1 0.08 0.04 -0.08 0.00 0.04 0.00 -0.34 -0.13 0.27 8 6 -0.01 0.00 0.00 0.01 0.03 -0.02 0.02 -0.01 -0.03 9 1 0.08 -0.04 -0.08 0.00 0.04 0.00 -0.34 0.13 0.27 10 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 11 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.03 12 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.03 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.04 -0.01 0.07 0.05 0.04 -0.09 0.04 -0.01 -0.01 15 1 0.05 0.04 0.10 -0.26 -0.02 0.06 -0.27 -0.03 0.17 16 6 0.04 0.01 0.07 -0.05 0.04 0.09 0.04 0.01 -0.01 17 1 0.05 -0.04 0.10 0.26 -0.02 -0.06 -0.27 0.03 0.17 18 6 -0.08 0.16 -0.14 -0.07 0.02 0.00 -0.07 0.03 0.01 19 1 -0.06 -0.09 0.14 -0.14 0.02 -0.16 -0.07 0.25 -0.20 20 1 -0.32 0.40 -0.07 0.11 0.01 0.01 0.14 -0.17 -0.06 21 6 -0.08 -0.16 -0.14 0.07 0.02 0.00 -0.07 -0.03 0.01 22 1 -0.06 0.09 0.14 0.14 0.02 0.16 -0.07 -0.25 -0.20 23 1 -0.32 -0.40 -0.07 -0.11 0.01 -0.01 0.14 0.17 -0.06 25 26 27 A A A Frequencies -- 893.8278 902.4637 915.4829 Red. masses -- 8.3368 3.5757 2.5851 Frc consts -- 3.9243 1.7158 1.2765 IR Inten -- 4.5934 135.8288 13.1712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 2 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 3 1 0.06 0.01 -0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 4 1 0.06 -0.01 -0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 5 8 -0.07 -0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 6 6 0.31 0.04 0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 7 1 0.29 0.15 0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 8 6 0.31 -0.04 0.28 -0.01 0.02 0.03 0.06 0.01 0.01 9 1 0.29 -0.15 0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 10 8 -0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 11 6 -0.01 0.08 -0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 12 6 -0.01 -0.08 -0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 13 8 -0.07 0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 14 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 15 1 -0.17 -0.04 0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 16 6 0.03 0.01 -0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 17 1 -0.17 0.04 0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 18 6 -0.03 0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 19 1 0.00 0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 20 1 -0.01 -0.02 -0.01 -0.01 -0.12 -0.06 0.13 0.21 0.14 21 6 -0.03 -0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 22 1 0.00 -0.08 0.01 0.14 -0.10 0.13 -0.18 0.16 -0.14 23 1 -0.01 0.02 -0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 28 29 30 A A A Frequencies -- 939.0464 983.4937 988.9915 Red. masses -- 1.4661 1.7898 1.2804 Frc consts -- 0.7617 1.0200 0.7379 IR Inten -- 0.2989 5.7645 4.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.01 0.00 0.09 0.00 0.07 -0.02 -0.01 2 6 -0.03 0.08 -0.01 0.00 0.09 0.00 0.07 0.02 -0.01 3 1 -0.24 0.05 0.01 -0.05 0.08 -0.03 -0.35 -0.07 0.41 4 1 0.24 0.05 -0.01 0.05 0.08 0.03 -0.35 0.07 0.41 5 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.07 -0.01 0.01 0.02 0.00 -0.02 0.02 -0.02 -0.01 7 1 0.39 0.19 -0.38 -0.10 -0.06 0.09 -0.03 -0.18 0.14 8 6 0.07 0.00 -0.01 -0.02 0.00 0.02 0.02 0.02 -0.01 9 1 -0.39 0.19 0.38 0.10 -0.06 -0.09 -0.03 0.18 0.14 10 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 11 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 12 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 13 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.01 -0.03 0.00 0.13 -0.04 0.02 -0.05 0.03 0.00 15 1 0.04 -0.09 -0.06 -0.51 -0.12 0.37 0.27 0.11 -0.16 16 6 -0.01 -0.03 0.00 -0.13 -0.04 -0.02 -0.05 -0.03 0.00 17 1 -0.04 -0.09 0.06 0.51 -0.12 -0.37 0.28 -0.11 -0.16 18 6 -0.02 -0.03 -0.05 0.07 -0.04 0.02 -0.02 0.04 0.00 19 1 -0.01 -0.11 0.04 0.09 -0.07 0.08 0.04 0.17 0.01 20 1 -0.20 -0.12 -0.10 -0.04 -0.04 0.01 0.01 -0.01 -0.02 21 6 0.02 -0.03 0.05 -0.07 -0.04 -0.02 -0.02 -0.04 0.00 22 1 0.01 -0.11 -0.04 -0.09 -0.07 -0.08 0.04 -0.17 0.01 23 1 0.20 -0.12 0.10 0.04 -0.04 -0.01 0.01 0.01 -0.02 31 32 33 A A A Frequencies -- 1024.4552 1029.0747 1053.0684 Red. masses -- 1.6596 2.6730 1.8127 Frc consts -- 1.0262 1.6678 1.1844 IR Inten -- 1.7064 2.4748 7.7517 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.02 -0.05 -0.13 0.04 -0.08 -0.02 0.05 2 6 -0.04 -0.07 0.02 -0.05 0.13 0.04 0.08 -0.02 -0.05 3 1 0.44 0.02 -0.26 0.25 0.17 0.24 -0.21 -0.07 0.16 4 1 -0.44 0.02 0.26 0.25 -0.17 0.24 0.21 -0.07 -0.16 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.01 -0.01 0.02 0.01 0.01 0.00 -0.04 7 1 0.10 0.05 -0.11 0.01 0.15 -0.11 -0.26 -0.02 0.10 8 6 0.03 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 9 1 -0.10 0.05 0.11 0.01 -0.15 -0.11 0.26 -0.02 -0.10 10 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 12 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.05 -0.10 -0.01 0.10 -0.13 -0.05 0.00 -0.03 15 1 -0.37 -0.05 0.07 -0.23 0.06 -0.04 0.02 0.01 -0.07 16 6 0.00 0.05 0.10 -0.01 -0.10 -0.13 0.05 0.00 0.03 17 1 0.37 -0.05 -0.07 -0.23 -0.06 -0.04 -0.02 0.01 0.07 18 6 -0.04 0.03 -0.08 0.04 0.15 0.05 0.07 0.01 -0.13 19 1 0.02 0.03 0.07 0.04 0.17 0.03 0.22 -0.07 0.32 20 1 -0.16 0.02 -0.10 0.21 0.31 0.13 -0.35 0.13 -0.11 21 6 0.04 0.03 0.08 0.04 -0.15 0.05 -0.07 0.01 0.13 22 1 -0.02 0.03 -0.07 0.04 -0.17 0.03 -0.22 -0.07 -0.32 23 1 0.16 0.02 0.10 0.21 -0.31 0.13 0.35 0.13 0.11 34 35 36 A A A Frequencies -- 1063.0503 1084.0459 1114.5729 Red. masses -- 1.2494 2.4697 1.7506 Frc consts -- 0.8319 1.7100 1.2813 IR Inten -- 6.4601 35.3631 0.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.01 0.07 2 6 0.04 0.00 -0.01 0.03 0.00 -0.02 0.04 0.01 0.07 3 1 -0.12 -0.03 0.08 -0.05 -0.02 0.04 0.26 0.03 0.24 4 1 -0.12 0.03 0.08 0.05 -0.02 -0.04 0.26 -0.03 0.24 5 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 6 6 0.03 0.07 0.02 0.09 0.07 0.11 0.00 0.00 0.00 7 1 -0.31 0.56 -0.21 0.54 -0.28 0.18 0.00 0.02 -0.01 8 6 0.03 -0.07 0.02 -0.09 0.07 -0.11 0.00 0.00 0.00 9 1 -0.31 -0.56 -0.21 -0.54 -0.28 -0.18 0.00 -0.02 -0.01 10 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 -0.01 -0.11 -0.09 -0.13 0.00 0.00 0.00 12 6 -0.03 0.01 -0.01 0.11 -0.09 0.13 0.00 0.00 0.00 13 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.10 -0.05 15 1 0.05 -0.02 -0.03 -0.01 0.01 -0.01 0.03 0.44 0.14 16 6 -0.01 0.02 0.01 0.01 0.00 0.01 -0.01 -0.10 -0.05 17 1 0.05 0.02 -0.03 0.01 0.01 0.01 0.03 -0.44 0.14 18 6 -0.01 -0.01 -0.01 0.04 0.00 -0.03 -0.04 -0.11 -0.03 19 1 0.03 0.08 0.01 0.07 -0.02 0.08 -0.10 -0.27 -0.06 20 1 -0.03 -0.07 -0.03 -0.10 0.04 -0.03 -0.11 -0.16 -0.05 21 6 -0.01 0.01 -0.01 -0.04 0.00 0.03 -0.04 0.11 -0.03 22 1 0.03 -0.08 0.01 -0.07 -0.02 -0.08 -0.10 0.27 -0.06 23 1 -0.03 0.07 -0.03 0.10 0.04 0.03 -0.11 0.16 -0.05 37 38 39 A A A Frequencies -- 1187.0507 1192.4013 1236.3645 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0126 IR Inten -- 1.0507 2.0918 19.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.06 0.00 0.00 -0.02 -0.04 -0.01 0.03 2 6 -0.03 -0.04 -0.06 0.00 0.00 -0.02 -0.04 0.01 0.03 3 1 -0.28 -0.05 -0.47 -0.25 -0.02 -0.32 0.02 0.03 -0.12 4 1 0.28 -0.05 0.47 -0.25 0.02 -0.32 0.02 -0.03 -0.12 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 7 1 -0.03 -0.01 0.03 -0.06 0.02 0.01 0.08 -0.04 0.00 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 9 1 0.03 -0.01 -0.03 -0.06 -0.02 0.01 0.08 0.04 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.04 0.03 0.01 0.02 0.01 0.01 0.02 0.00 15 1 0.07 0.36 0.21 0.08 0.41 0.23 0.02 0.18 0.10 16 6 -0.01 0.04 -0.03 0.01 -0.02 0.01 0.01 -0.02 0.00 17 1 -0.07 0.36 -0.21 0.08 -0.41 0.23 0.02 -0.18 0.10 18 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 -0.04 19 1 -0.04 -0.11 -0.01 -0.03 0.00 -0.03 0.29 0.43 0.24 20 1 -0.03 -0.05 -0.03 0.15 0.27 0.12 -0.18 -0.23 -0.14 21 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 -0.04 22 1 0.04 -0.11 0.01 -0.03 0.00 -0.03 0.29 -0.43 0.24 23 1 0.03 -0.05 0.03 0.15 -0.27 0.12 -0.18 0.23 -0.14 40 41 42 A A A Frequencies -- 1266.8999 1291.2301 1318.7766 Red. masses -- 7.5847 1.0895 1.9935 Frc consts -- 7.1725 1.0703 2.0427 IR Inten -- 254.4471 1.4088 3.5680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 0.00 -0.02 0.07 0.02 0.08 2 6 -0.01 -0.01 -0.03 -0.02 0.00 0.02 0.07 -0.02 0.08 3 1 0.03 -0.01 0.08 0.03 0.01 0.02 0.04 -0.01 -0.03 4 1 0.03 0.01 0.08 -0.03 0.01 -0.02 0.04 0.01 -0.03 5 8 0.03 -0.08 0.03 0.00 0.00 0.00 0.01 0.01 0.01 6 6 0.14 -0.07 0.10 0.00 0.00 0.01 -0.02 0.04 0.01 7 1 0.20 -0.24 0.22 0.00 0.04 -0.03 0.13 -0.06 0.02 8 6 0.14 0.07 0.10 0.00 0.00 -0.01 -0.02 -0.04 0.01 9 1 0.20 0.24 0.22 0.00 0.04 0.03 0.13 0.06 0.02 10 8 0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 -0.02 12 6 -0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 -0.02 13 8 0.03 0.08 0.03 0.00 0.00 0.00 0.01 -0.01 0.01 14 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.03 -0.06 -0.06 15 1 -0.02 -0.09 -0.04 0.01 -0.03 -0.02 -0.05 -0.15 -0.12 16 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 0.06 -0.06 17 1 -0.02 0.09 -0.04 -0.01 -0.03 0.02 -0.05 0.15 -0.12 18 6 0.00 0.01 0.02 0.04 0.01 -0.04 -0.06 -0.13 -0.04 19 1 -0.11 -0.18 -0.09 -0.18 -0.49 -0.13 0.16 0.29 0.13 20 1 0.03 0.02 0.03 0.11 0.42 0.13 0.24 0.42 0.19 21 6 0.00 -0.01 0.02 -0.04 0.01 0.04 -0.06 0.13 -0.04 22 1 -0.11 0.18 -0.09 0.18 -0.49 0.13 0.16 -0.29 0.13 23 1 0.03 -0.02 0.03 -0.11 0.42 -0.13 0.24 -0.42 0.19 43 44 45 A A A Frequencies -- 1340.4057 1371.5989 1407.2481 Red. masses -- 1.8404 1.3197 1.5851 Frc consts -- 1.9482 1.4628 1.8494 IR Inten -- 0.5783 0.4875 2.6843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.07 -0.04 -0.08 2 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.07 -0.04 0.08 3 1 -0.01 0.00 0.00 0.18 -0.01 0.27 -0.18 -0.05 -0.32 4 1 0.01 0.00 0.00 -0.18 -0.01 -0.27 0.18 -0.05 0.32 5 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 -0.01 0.00 -0.01 7 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 -0.03 0.01 8 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 0.01 0.00 0.01 9 1 0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 -0.03 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.06 0.01 15 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 -0.06 -0.39 -0.25 16 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.06 -0.01 17 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 0.06 -0.39 0.25 18 6 0.01 0.01 0.01 0.05 0.08 0.04 0.07 0.05 0.06 19 1 0.02 0.02 0.01 -0.15 -0.29 -0.11 -0.08 -0.19 -0.09 20 1 -0.03 -0.08 -0.03 -0.19 -0.35 -0.15 -0.12 -0.24 -0.06 21 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 -0.07 0.05 -0.06 22 1 -0.02 0.02 -0.01 0.15 -0.29 0.11 0.08 -0.19 0.09 23 1 0.03 -0.08 0.03 0.19 -0.35 0.15 0.12 -0.24 0.06 46 47 48 A A A Frequencies -- 1436.7018 1482.4211 1516.1149 Red. masses -- 3.0457 1.9538 1.1118 Frc consts -- 3.7040 2.5297 1.5058 IR Inten -- 26.2541 3.3244 3.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 0.08 -0.01 0.13 0.00 -0.01 0.02 2 6 0.06 0.06 0.05 0.08 0.01 0.13 0.00 -0.01 -0.02 3 1 -0.22 0.03 -0.14 -0.27 0.00 -0.46 0.02 -0.01 0.03 4 1 -0.22 -0.03 -0.14 -0.27 0.00 -0.46 -0.02 -0.01 -0.03 5 8 0.02 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.05 0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 7 1 0.35 -0.15 0.18 -0.06 0.03 -0.07 0.01 0.00 0.00 8 6 -0.05 -0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 9 1 0.35 0.15 0.18 -0.06 -0.03 -0.07 -0.01 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.01 -0.07 -0.04 -0.02 0.09 -0.05 0.01 0.01 0.03 15 1 -0.01 0.09 0.07 -0.08 -0.21 -0.23 -0.01 -0.07 -0.02 16 6 -0.01 0.07 -0.04 -0.02 -0.09 -0.05 -0.01 0.01 -0.03 17 1 -0.01 -0.09 0.06 -0.08 0.21 -0.23 0.01 -0.07 0.02 18 6 0.00 0.07 0.00 -0.01 0.04 -0.02 -0.03 0.04 -0.03 19 1 -0.14 -0.24 -0.06 -0.08 -0.10 -0.05 0.07 -0.23 0.42 20 1 -0.09 -0.22 -0.12 -0.12 -0.14 -0.10 0.44 -0.22 -0.07 21 6 0.00 -0.07 0.00 -0.01 -0.04 -0.02 0.03 0.04 0.03 22 1 -0.14 0.24 -0.06 -0.08 0.10 -0.05 -0.07 -0.23 -0.42 23 1 -0.09 0.22 -0.12 -0.12 0.14 -0.10 -0.44 -0.22 0.07 49 50 51 A A A Frequencies -- 1535.5070 1558.3199 1589.4619 Red. masses -- 1.3479 2.6233 3.3585 Frc consts -- 1.8724 3.7533 4.9992 IR Inten -- 7.8816 3.2416 9.4539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.03 0.08 -0.05 0.09 -0.08 0.19 2 6 -0.01 -0.02 -0.02 -0.03 -0.08 -0.05 -0.09 -0.08 -0.19 3 1 0.01 -0.02 -0.03 -0.01 -0.08 -0.08 0.17 -0.09 0.23 4 1 0.01 0.02 -0.03 -0.01 0.08 -0.08 -0.17 -0.09 -0.23 5 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.00 0.00 0.11 -0.01 0.01 0.00 0.00 7 1 0.05 -0.02 0.05 0.03 -0.03 0.10 -0.03 0.00 0.02 8 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 -0.01 0.00 0.00 9 1 0.05 0.02 0.05 0.03 0.03 0.10 0.03 0.00 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.08 0.03 0.02 0.21 0.07 0.08 0.11 0.20 15 1 -0.02 -0.08 -0.07 -0.03 -0.21 -0.19 0.00 -0.44 -0.11 16 6 0.00 -0.08 0.03 0.02 -0.21 0.07 -0.08 0.11 -0.20 17 1 -0.02 0.08 -0.07 -0.03 0.21 -0.19 0.00 -0.44 0.11 18 6 0.04 -0.04 0.03 -0.03 -0.01 -0.02 -0.01 0.00 -0.02 19 1 -0.05 0.25 -0.41 0.10 -0.10 0.35 -0.04 0.08 -0.15 20 1 -0.42 0.23 0.08 0.42 -0.07 0.00 -0.25 0.02 -0.04 21 6 0.04 0.04 0.03 -0.03 0.01 -0.02 0.01 0.00 0.02 22 1 -0.05 -0.25 -0.41 0.10 0.10 0.35 0.04 0.08 0.15 23 1 -0.42 -0.23 0.08 0.42 0.07 0.00 0.25 0.02 0.04 52 53 54 A A A Frequencies -- 1853.8631 1913.3647 3034.4709 Red. masses -- 12.7586 12.5317 1.0701 Frc consts -- 25.8350 27.0305 5.8055 IR Inten -- 570.0339 271.4719 16.8438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 4 1 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 5 8 -0.14 -0.34 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 6 6 0.03 -0.05 0.03 0.04 -0.05 0.02 0.00 0.00 0.00 7 1 -0.05 0.11 -0.04 -0.06 0.12 -0.03 0.00 0.00 0.00 8 6 -0.03 -0.05 -0.03 0.04 0.05 0.02 0.00 0.00 0.00 9 1 0.05 0.11 0.04 -0.06 -0.12 -0.03 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 11 6 -0.26 0.50 -0.15 -0.23 0.53 -0.13 0.00 0.00 0.00 12 6 0.26 0.50 0.15 -0.23 -0.53 -0.13 0.00 0.00 0.00 13 8 0.14 -0.34 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 19 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.59 -0.21 -0.25 20 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.18 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 22 1 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.59 -0.21 0.25 23 1 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 -0.18 55 56 57 A A A Frequencies -- 3050.6271 3076.2946 3095.5238 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8477 6.1041 6.1970 IR Inten -- 35.8569 9.0359 30.9159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 4 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.03 0.00 0.02 0.01 -0.06 -0.02 -0.01 0.06 19 1 0.57 -0.20 -0.25 -0.16 0.06 0.05 0.23 -0.09 -0.08 20 1 -0.03 -0.09 0.25 -0.05 -0.24 0.63 0.05 0.23 -0.61 21 6 -0.04 -0.03 0.00 -0.02 0.01 0.06 -0.02 0.01 0.06 22 1 0.57 0.20 -0.25 0.16 0.06 -0.05 0.23 0.09 -0.08 23 1 -0.03 0.09 0.25 0.05 -0.24 -0.63 0.05 -0.23 -0.61 58 59 60 A A A Frequencies -- 3185.4134 3189.8496 3200.6198 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5263 6.5928 IR Inten -- 1.6128 1.0657 10.2741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 3 1 -0.08 0.53 0.03 -0.10 0.64 0.04 -0.07 0.45 0.03 4 1 0.08 0.53 -0.03 -0.10 -0.64 0.04 0.07 0.45 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 15 1 0.21 -0.23 0.34 0.13 -0.14 0.20 -0.25 0.26 -0.39 16 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 17 1 -0.21 -0.23 -0.34 0.13 0.14 0.20 0.25 0.26 0.40 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3212.0421 3250.6534 3265.0234 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6696 6.7824 6.9023 IR Inten -- 5.6842 0.8539 0.6256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 4 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 7 1 0.00 0.00 0.00 0.26 0.42 0.51 0.25 0.42 0.50 8 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 9 1 0.00 0.00 0.00 -0.25 0.42 -0.50 0.25 -0.42 0.50 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1474.405912128.868952790.63534 X 0.99985 0.00000 0.01722 Y 0.00000 1.00000 0.00000 Z -0.01722 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84775 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475886.2 (Joules/Mol) 113.73954 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.81 170.26 181.47 236.76 252.48 (Kelvin) 300.16 348.68 525.42 588.54 596.89 773.41 794.56 853.46 864.15 899.54 1032.71 1051.42 1074.68 1093.17 1171.61 1206.62 1218.99 1242.61 1286.02 1298.44 1317.17 1351.08 1415.03 1422.94 1473.96 1480.61 1515.13 1529.49 1559.70 1603.62 1707.90 1715.60 1778.85 1822.78 1857.79 1897.42 1928.54 1973.42 2024.71 2067.09 2132.87 2181.35 2209.25 2242.07 2286.88 2667.29 2752.90 4365.92 4389.17 4426.10 4453.76 4583.09 4589.48 4604.97 4621.41 4676.96 4697.63 Zero-point correction= 0.181255 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.608 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187754D-66 -66.726412 -153.643241 Total V=0 0.441725D+17 16.645152 38.326878 Vib (Bot) 0.189754D-80 -80.721808 -185.868833 Vib (Bot) 1 0.346247D+01 0.539386 1.241982 Vib (Bot) 2 0.172758D+01 0.237437 0.546719 Vib (Bot) 3 0.161786D+01 0.208941 0.481105 Vib (Bot) 4 0.122680D+01 0.088775 0.204413 Vib (Bot) 5 0.114633D+01 0.059309 0.136564 Vib (Bot) 6 0.952567D+00 -0.021105 -0.048595 Vib (Bot) 7 0.808225D+00 -0.092468 -0.212914 Vib (Bot) 8 0.500173D+00 -0.300880 -0.692802 Vib (Bot) 9 0.432823D+00 -0.363690 -0.837427 Vib (Bot) 10 0.424909D+00 -0.371704 -0.855879 Vib (Bot) 11 0.295422D+00 -0.529557 -1.219350 Vib (Bot) 12 0.283558D+00 -0.547359 -1.260340 Vib (Bot) 13 0.253488D+00 -0.596042 -1.372438 Vib (Bot) 14 0.248453D+00 -0.604756 -1.392503 Vib (V=0) 0.446432D+03 2.649755 6.101287 Vib (V=0) 1 0.399839D+01 0.601885 1.385891 Vib (V=0) 2 0.229848D+01 0.361440 0.832247 Vib (V=0) 3 0.219336D+01 0.341110 0.785435 Vib (V=0) 4 0.182478D+01 0.261211 0.601461 Vib (V=0) 5 0.175063D+01 0.243194 0.559974 Vib (V=0) 6 0.157582D+01 0.197506 0.454774 Vib (V=0) 7 0.145038D+01 0.161483 0.371828 Vib (V=0) 8 0.120723D+01 0.081790 0.188328 Vib (V=0) 9 0.116131D+01 0.064950 0.149552 Vib (V=0) 10 0.115616D+01 0.063019 0.145106 Vib (V=0) 11 0.108075D+01 0.033727 0.077658 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106059D+01 0.025546 0.058821 Vib (V=0) 14 0.105833D+01 0.024620 0.056689 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105945D+07 6.025081 13.873262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003237 0.000000643 0.000004106 2 6 0.000000942 -0.000001234 0.000001238 3 1 -0.000000173 -0.000002580 -0.000000232 4 1 0.000002288 -0.000002538 0.000002669 5 8 -0.000002736 0.000008812 0.000000905 6 6 0.000014824 0.000004579 -0.000001709 7 1 0.000001070 0.000005950 0.000000879 8 6 0.000008521 0.000006768 0.000000884 9 1 0.000002958 0.000004958 -0.000001187 10 8 -0.000006295 0.000009465 0.000002174 11 6 -0.000003769 0.000006334 -0.000004259 12 6 -0.000006590 0.000005242 0.000000355 13 8 -0.000003040 0.000008865 -0.000000141 14 6 -0.000007918 -0.000002068 -0.000013439 15 1 -0.000007812 -0.000002701 -0.000000157 16 6 -0.000010658 -0.000003550 0.000008826 17 1 -0.000008763 -0.000003665 -0.000000221 18 6 0.000003964 -0.000005186 0.000005023 19 1 0.000002930 -0.000009809 0.000000805 20 1 0.000006477 -0.000004763 -0.000000392 21 6 0.000002790 -0.000006401 -0.000006883 22 1 0.000003193 -0.000009672 0.000000746 23 1 0.000004562 -0.000007450 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014824 RMS 0.000005475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012364 RMS 0.000001706 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01321 0.00141 0.00207 0.00660 0.00760 Eigenvalues --- 0.01054 0.01242 0.01341 0.01413 0.01716 Eigenvalues --- 0.01803 0.01875 0.01895 0.02286 0.02556 Eigenvalues --- 0.02720 0.03298 0.03348 0.04147 0.04631 Eigenvalues --- 0.04779 0.05635 0.06670 0.07342 0.07779 Eigenvalues --- 0.07977 0.08549 0.09014 0.10006 0.10978 Eigenvalues --- 0.11504 0.12035 0.12178 0.12983 0.14528 Eigenvalues --- 0.17910 0.18038 0.20054 0.21385 0.23670 Eigenvalues --- 0.23927 0.24818 0.25522 0.26449 0.28849 Eigenvalues --- 0.30302 0.31371 0.32468 0.32782 0.33046 Eigenvalues --- 0.33340 0.33784 0.34003 0.34609 0.36017 Eigenvalues --- 0.36210 0.36210 0.37591 0.41718 0.43688 Eigenvalues --- 0.45785 0.90827 0.918991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00496 0.36725 0.15401 0.16164 -0.06465 R6 R7 R8 R9 R10 1 -0.01348 -0.00496 0.36736 0.15407 0.16169 R11 R12 R13 R14 R15 1 -0.06467 -0.01349 0.25023 0.25019 0.00057 R16 R17 R18 R19 R20 1 -0.00561 -0.07527 -0.00771 0.16373 0.16386 R21 R22 R23 R24 R25 1 0.03129 -0.00031 -0.00560 -0.00768 0.16366 R26 R27 R28 R29 R30 1 0.16383 0.03129 -0.00029 -0.00005 -0.00006 R31 R32 R33 R34 R35 1 0.00057 -0.00006 0.06082 -0.00006 0.00075 R36 R37 R38 R39 A1 1 0.00014 0.00605 0.00075 0.00014 0.01885 A2 A3 A4 A5 A6 1 0.01274 0.03974 0.01887 0.01276 0.03976 A7 A8 A9 A10 A11 1 0.04266 0.02748 0.01249 0.04263 0.01248 A12 A13 A14 A15 A16 1 0.02746 -0.00864 -0.00379 0.00145 0.00241 A17 A18 A19 A20 A21 1 0.00144 0.00241 -0.00378 -0.00169 0.01795 A22 A23 A24 A25 A26 1 -0.01690 0.01795 -0.00169 -0.01690 -0.00760 A27 A28 A29 A30 A31 1 0.00174 0.01637 -0.00521 -0.00797 0.00068 A32 A33 A34 A35 A36 1 0.01637 -0.00761 0.00175 -0.00797 0.00068 A37 D1 D2 D3 D4 1 -0.00521 0.04648 0.04124 -0.13452 -0.13976 D5 D6 D7 D8 D9 1 -0.05606 -0.06552 -0.05093 0.12211 0.11264 D10 D11 D12 D13 D14 1 0.12724 -0.04128 -0.04652 0.13977 0.13454 D15 D16 D17 D18 D19 1 0.05097 0.05610 0.06558 -0.12726 -0.12213 D20 D21 D22 D23 D24 1 -0.11266 -0.00005 -0.18664 0.18660 0.00000 D25 D26 D27 D28 D29 1 0.14905 0.15832 -0.02812 -0.01885 0.01884 D30 D31 D32 D33 D34 1 0.02811 -0.15827 -0.14901 0.04833 0.04007 D35 D36 D37 D38 D39 1 -0.04007 -0.04832 -0.00001 0.00297 -0.00298 D40 D41 D42 D43 D44 1 0.00000 0.00001 -0.00456 -0.01535 0.00457 D45 D46 D47 D48 D49 1 0.00000 -0.01079 0.01537 0.01080 0.00000 Angle between quadratic step and forces= 72.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05506 R2 4.28685 0.00000 0.00000 -0.00031 -0.00031 4.28654 R3 4.74138 0.00000 0.00000 -0.00031 -0.00031 4.74107 R4 5.42926 0.00000 0.00000 -0.00022 -0.00022 5.42904 R5 2.62906 0.00000 0.00000 0.00002 0.00002 2.62908 R6 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R7 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R8 4.28629 0.00000 0.00000 0.00024 0.00024 4.28654 R9 4.74098 0.00000 0.00000 0.00008 0.00008 4.74106 R10 5.42891 0.00000 0.00000 0.00012 0.00012 5.42903 R11 2.62907 0.00000 0.00000 0.00001 0.00001 2.62908 R12 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R13 5.02420 0.00000 0.00000 0.00021 0.00021 5.02441 R14 5.02483 0.00000 0.00000 -0.00042 -0.00042 5.02442 R15 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R16 2.04406 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.63423 0.00000 0.00000 0.00000 0.00000 2.63424 R18 2.79588 0.00000 0.00000 -0.00003 -0.00003 2.79585 R19 5.36698 0.00000 0.00000 0.00020 0.00020 5.36718 R20 5.33049 0.00000 0.00000 0.00022 0.00022 5.33072 R21 5.29219 0.00000 0.00000 0.00039 0.00039 5.29259 R22 5.23478 0.00000 0.00000 0.00005 0.00005 5.23483 R23 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R24 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R25 5.36726 0.00000 0.00000 -0.00008 -0.00008 5.36718 R26 5.33078 0.00000 0.00000 -0.00007 -0.00007 5.33072 R27 5.29257 0.00000 0.00000 0.00000 0.00000 5.29257 R28 5.23487 0.00000 0.00000 -0.00004 -0.00004 5.23483 R29 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R30 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R31 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R32 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R33 2.65145 -0.00001 0.00000 -0.00003 -0.00003 2.65142 R34 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R35 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R36 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R37 2.94464 -0.00001 0.00000 -0.00002 -0.00002 2.94462 R38 2.07495 0.00000 0.00000 0.00001 0.00001 2.07495 R39 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 A1 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A2 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A3 2.08748 0.00000 0.00000 -0.00003 -0.00003 2.08745 A4 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A5 2.03545 0.00000 0.00000 0.00001 0.00001 2.03547 A6 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08744 A7 2.21082 0.00000 0.00000 0.00004 0.00004 2.21086 A8 2.09469 0.00000 0.00000 0.00003 0.00003 2.09473 A9 1.87617 0.00000 0.00000 0.00001 0.00001 1.87618 A10 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A11 1.87619 0.00000 0.00000 -0.00001 -0.00001 1.87618 A12 2.09474 0.00000 0.00000 -0.00001 -0.00001 2.09473 A13 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A14 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A15 2.28240 0.00000 0.00000 0.00001 0.00001 2.28241 A16 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A17 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A18 2.12559 0.00000 0.00000 0.00000 0.00000 2.12560 A19 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A20 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A22 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A23 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A24 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A25 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A26 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A27 1.92921 0.00000 0.00000 0.00001 0.00001 1.92922 A28 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A29 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A30 1.90772 0.00000 0.00000 -0.00001 -0.00001 1.90771 A31 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A32 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A33 1.86743 0.00000 0.00000 -0.00002 -0.00002 1.86741 A34 1.92918 0.00000 0.00000 0.00004 0.00004 1.92922 A35 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A36 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A37 1.84467 0.00000 0.00000 -0.00002 -0.00002 1.84465 D1 -2.96662 0.00000 0.00000 0.00004 0.00004 -2.96658 D2 -0.07859 0.00000 0.00000 -0.00003 -0.00003 -0.07862 D3 0.61761 0.00000 0.00000 0.00015 0.00015 0.61776 D4 -2.77754 0.00000 0.00000 0.00008 0.00008 -2.77746 D5 -1.19561 0.00000 0.00000 0.00001 0.00001 -1.19560 D6 0.80474 0.00000 0.00000 0.00001 0.00001 0.80476 D7 2.98946 0.00000 0.00000 0.00002 0.00002 2.98949 D8 1.51343 0.00000 0.00000 -0.00010 -0.00010 1.51333 D9 -2.76940 0.00000 0.00000 -0.00009 -0.00009 -2.76950 D10 -0.58468 0.00000 0.00000 -0.00008 -0.00008 -0.58477 D11 0.07866 0.00000 0.00000 -0.00004 -0.00004 0.07862 D12 2.96662 0.00000 0.00000 -0.00004 -0.00004 2.96659 D13 2.77749 0.00000 0.00000 -0.00003 -0.00003 2.77746 D14 -0.61773 0.00000 0.00000 -0.00003 -0.00003 -0.61776 D15 -2.98957 0.00000 0.00000 0.00009 0.00009 -2.98948 D16 1.19550 0.00000 0.00000 0.00011 0.00011 1.19561 D17 -0.80487 0.00000 0.00000 0.00012 0.00012 -0.80475 D18 0.58470 0.00000 0.00000 0.00008 0.00008 0.58478 D19 -1.51341 0.00000 0.00000 0.00010 0.00010 -1.51332 D20 2.76940 0.00000 0.00000 0.00011 0.00011 2.76951 D21 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D22 -2.66528 0.00000 0.00000 -0.00015 -0.00015 -2.66543 D23 2.66545 0.00000 0.00000 -0.00002 -0.00002 2.66543 D24 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D25 2.79961 0.00000 0.00000 0.00016 0.00016 2.79976 D26 -0.35061 0.00000 0.00000 0.00017 0.00017 -0.35044 D27 0.09671 0.00000 0.00000 -0.00002 -0.00002 0.09669 D28 -3.05352 0.00000 0.00000 0.00000 0.00000 -3.05352 D29 3.05356 0.00000 0.00000 -0.00004 -0.00004 3.05352 D30 -0.09664 0.00000 0.00000 -0.00004 -0.00004 -0.09669 D31 0.35043 0.00000 0.00000 0.00001 0.00001 0.35044 D32 -2.79977 0.00000 0.00000 0.00001 0.00001 -2.79976 D33 -0.15977 0.00000 0.00000 -0.00001 -0.00001 -0.15978 D34 2.98951 0.00000 0.00000 -0.00002 -0.00002 2.98948 D35 -2.98951 0.00000 0.00000 0.00003 0.00003 -2.98948 D36 0.15975 0.00000 0.00000 0.00003 0.00003 0.15978 D37 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D38 -2.88876 0.00000 0.00000 -0.00002 -0.00002 -2.88878 D39 2.88887 0.00000 0.00000 -0.00009 -0.00009 2.88878 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D42 2.07483 0.00000 0.00000 -0.00005 -0.00005 2.07478 D43 -2.17835 0.00000 0.00000 -0.00007 -0.00007 -2.17842 D44 -2.07478 0.00000 0.00000 -0.00001 -0.00001 -2.07479 D45 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D46 2.03005 0.00000 0.00000 -0.00006 -0.00006 2.02998 D47 2.17841 0.00000 0.00000 -0.00001 -0.00001 2.17840 D48 -2.02996 0.00000 0.00000 -0.00004 -0.00004 -2.03000 D49 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-2.993577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,8) 2.2685 -DE/DX = 0.0 ! ! R3 R(1,9) 2.509 -DE/DX = 0.0 ! ! R4 R(1,12) 2.873 -DE/DX = 0.0 ! ! R5 R(1,16) 1.3912 -DE/DX = 0.0 ! ! R6 R(1,18) 1.5151 -DE/DX = 0.0 ! ! R7 R(2,3) 1.0875 -DE/DX = 0.0 ! ! R8 R(2,6) 2.2682 -DE/DX = 0.0 ! ! R9 R(2,7) 2.5088 -DE/DX = 0.0 ! ! R10 R(2,11) 2.8729 -DE/DX = 0.0 ! ! R11 R(2,14) 1.3912 -DE/DX = 0.0 ! ! R12 R(2,21) 1.5151 -DE/DX = 0.0 ! ! R13 R(3,6) 2.6587 -DE/DX = 0.0 ! ! R14 R(4,8) 2.659 -DE/DX = 0.0 ! ! R15 R(5,12) 1.2017 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0817 -DE/DX = 0.0 ! ! R17 R(6,8) 1.394 -DE/DX = 0.0 ! ! R18 R(6,11) 1.4795 -DE/DX = 0.0 ! ! R19 R(6,14) 2.8401 -DE/DX = 0.0 ! ! R20 R(6,21) 2.8208 -DE/DX = 0.0 ! ! R21 R(6,23) 2.8005 -DE/DX = 0.0 ! ! R22 R(7,21) 2.7701 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0817 -DE/DX = 0.0 ! ! R24 R(8,12) 1.4795 -DE/DX = 0.0 ! ! R25 R(8,16) 2.8402 -DE/DX = 0.0 ! ! R26 R(8,18) 2.8209 -DE/DX = 0.0 ! ! R27 R(8,20) 2.8007 -DE/DX = 0.0 ! ! R28 R(9,18) 2.7702 -DE/DX = 0.0 ! ! R29 R(10,11) 1.4 -DE/DX = 0.0 ! ! R30 R(10,12) 1.4001 -DE/DX = 0.0 ! ! R31 R(11,13) 1.2017 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R33 R(14,16) 1.4031 -DE/DX = 0.0 ! ! R34 R(16,17) 1.0867 -DE/DX = 0.0 ! ! R35 R(18,19) 1.098 -DE/DX = 0.0 ! ! R36 R(18,20) 1.0951 -DE/DX = 0.0 ! ! R37 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R38 R(21,22) 1.098 -DE/DX = 0.0 ! ! R39 R(21,23) 1.0951 -DE/DX = 0.0 ! ! A1 A(4,1,16) 118.9671 -DE/DX = 0.0 ! ! A2 A(4,1,18) 116.6238 -DE/DX = 0.0 ! ! A3 A(16,1,18) 119.6038 -DE/DX = 0.0 ! ! A4 A(3,2,14) 118.9659 -DE/DX = 0.0 ! ! A5 A(3,2,21) 116.6229 -DE/DX = 0.0 ! ! A6 A(14,2,21) 119.6031 -DE/DX = 0.0 ! ! A7 A(7,6,8) 126.6709 -DE/DX = 0.0 ! ! A8 A(7,6,11) 120.0172 -DE/DX = 0.0 ! ! A9 A(8,6,11) 107.4964 -DE/DX = 0.0 ! ! A10 A(6,8,9) 126.6733 -DE/DX = 0.0 ! ! A11 A(6,8,12) 107.4978 -DE/DX = 0.0 ! ! A12 A(9,8,12) 120.0195 -DE/DX = 0.0 ! ! A13 A(11,10,12) 109.2842 -DE/DX = 0.0 ! ! A14 A(6,11,10) 107.438 -DE/DX = 0.0 ! ! A15 A(6,11,13) 130.7719 -DE/DX = 0.0 ! ! A16 A(10,11,13) 121.7883 -DE/DX = 0.0 ! ! A17 A(5,12,8) 130.7729 -DE/DX = 0.0 ! ! A18 A(5,12,10) 121.7875 -DE/DX = 0.0 ! ! A19 A(8,12,10) 107.4378 -DE/DX = 0.0 ! ! A20 A(2,14,15) 120.0941 -DE/DX = 0.0 ! ! A21 A(2,14,16) 118.5082 -DE/DX = 0.0 ! ! A22 A(15,14,16) 119.7787 -DE/DX = 0.0 ! ! A23 A(1,16,14) 118.5095 -DE/DX = 0.0 ! ! A24 A(1,16,17) 120.0941 -DE/DX = 0.0 ! ! A25 A(14,16,17) 119.7782 -DE/DX = 0.0 ! ! A26 A(1,18,19) 106.9947 -DE/DX = 0.0 ! ! A27 A(1,18,20) 110.5353 -DE/DX = 0.0 ! ! A28 A(1,18,21) 112.773 -DE/DX = 0.0 ! ! A29 A(19,18,20) 105.6908 -DE/DX = 0.0 ! ! A30 A(19,18,21) 109.3044 -DE/DX = 0.0 ! ! A31 A(20,18,21) 111.2007 -DE/DX = 0.0 ! ! A32 A(2,21,18) 112.7731 -DE/DX = 0.0 ! ! A33 A(2,21,22) 106.9958 -DE/DX = 0.0 ! ! A34 A(2,21,23) 110.5338 -DE/DX = 0.0 ! ! A35 A(18,21,22) 109.3039 -DE/DX = 0.0 ! ! A36 A(18,21,23) 111.2007 -DE/DX = 0.0 ! ! A37 A(22,21,23) 105.6918 -DE/DX = 0.0 ! ! D1 D(4,1,16,14) -169.9749 -DE/DX = 0.0 ! ! D2 D(4,1,16,17) -4.5031 -DE/DX = 0.0 ! ! D3 D(18,1,16,14) 35.3867 -DE/DX = 0.0 ! ! D4 D(18,1,16,17) -159.1415 -DE/DX = 0.0 ! ! D5 D(4,1,18,19) -68.5035 -DE/DX = 0.0 ! ! D6 D(4,1,18,20) 46.1084 -DE/DX = 0.0 ! ! D7 D(4,1,18,21) 171.2836 -DE/DX = 0.0 ! ! D8 D(16,1,18,19) 86.7129 -DE/DX = 0.0 ! ! D9 D(16,1,18,20) -158.6752 -DE/DX = 0.0 ! ! D10 D(16,1,18,21) -33.5 -DE/DX = 0.0 ! ! D11 D(3,2,14,15) 4.507 -DE/DX = 0.0 ! ! D12 D(3,2,14,16) 169.975 -DE/DX = 0.0 ! ! D13 D(21,2,14,15) 159.1384 -DE/DX = 0.0 ! ! D14 D(21,2,14,16) -35.3936 -DE/DX = 0.0 ! ! D15 D(3,2,21,18) -171.2897 -DE/DX = 0.0 ! ! D16 D(3,2,21,22) 68.4973 -DE/DX = 0.0 ! ! D17 D(3,2,21,23) -46.1156 -DE/DX = 0.0 ! ! D18 D(14,2,21,18) 33.5008 -DE/DX = 0.0 ! ! D19 D(14,2,21,22) -86.7122 -DE/DX = 0.0 ! ! D20 D(14,2,21,23) 158.6749 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) 0.0119 -DE/DX = 0.0 ! ! D22 D(7,6,8,12) -152.7092 -DE/DX = 0.0 ! ! D23 D(11,6,8,9) 152.719 -DE/DX = 0.0 ! ! D24 D(11,6,8,12) -0.0021 -DE/DX = 0.0 ! ! D25 D(7,6,11,10) 160.4057 -DE/DX = 0.0 ! ! D26 D(7,6,11,13) -20.0886 -DE/DX = 0.0 ! ! D27 D(8,6,11,10) 5.5408 -DE/DX = 0.0 ! ! D28 D(8,6,11,13) -174.9536 -DE/DX = 0.0 ! ! D29 D(6,8,12,5) 174.9559 -DE/DX = 0.0 ! ! D30 D(6,8,12,10) -5.5373 -DE/DX = 0.0 ! ! D31 D(9,8,12,5) 20.0781 -DE/DX = 0.0 ! ! D32 D(9,8,12,10) -160.4151 -DE/DX = 0.0 ! ! D33 D(12,10,11,6) -9.1543 -DE/DX = 0.0 ! ! D34 D(12,10,11,13) 171.2862 -DE/DX = 0.0 ! ! D35 D(11,10,12,5) -171.2864 -DE/DX = 0.0 ! ! D36 D(11,10,12,8) 9.153 -DE/DX = 0.0 ! ! D37 D(2,14,16,1) 0.0049 -DE/DX = 0.0 ! ! D38 D(2,14,16,17) -165.5139 -DE/DX = 0.0 ! ! D39 D(15,14,16,1) 165.52 -DE/DX = 0.0 ! ! D40 D(15,14,16,17) 0.0011 -DE/DX = 0.0 ! ! D41 D(1,18,21,2) 0.001 -DE/DX = 0.0 ! ! D42 D(1,18,21,22) 118.879 -DE/DX = 0.0 ! ! D43 D(1,18,21,23) -124.81 -DE/DX = 0.0 ! ! D44 D(19,18,21,2) -118.876 -DE/DX = 0.0 ! ! D45 D(19,18,21,22) 0.002 -DE/DX = 0.0 ! ! D46 D(19,18,21,23) 116.3131 -DE/DX = 0.0 ! ! D47 D(20,18,21,2) 124.8139 -DE/DX = 0.0 ! ! D48 D(20,18,21,22) -116.3081 -DE/DX = 0.0 ! ! D49 D(20,18,21,23) 0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\25-Feb-2 009\0\\#N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) F req\\unfrozen TS calc DFT level endo\\0,1\C,-0.0329624151,0.0117710899 ,-0.0082535288\C,-0.0327215886,0.0116364118,2.7229010261\H,0.133614656 8,0.0064701212,3.7975826374\H,0.1332674658,0.0066876387,-1.0829541165\ O,3.0909004405,0.943802701,-0.8851093026\C,2.039145941,-0.6248486997,2 .0543027354\H,1.9768164192,-1.490168918,2.7003219178\C,2.0391798541,-0 .6248956995,0.6603274564\H,1.9767046843,-1.4902160296,0.0143293402\O,3 .0813828656,1.3292307827,1.357261046\C,2.7745583842,0.5794335679,2.499 0902707\C,2.7745561072,0.5793598735,0.2154667917\O,3.0908986699,0.9439 25538,3.599649818\C,-0.1100383446,1.2317747958,2.0589393274\H,0.067701 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File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 25 19:56:46 2009.