Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/75015/Gau-21634.inp -scrdir=/home/scan-user-1/run/75015/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21635. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4091094.cx1b/rwf ---------------------------------------------------- # opt=modredundant rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- TSunfreeze ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.35079 -0.82493 -0.91716 C -0.25139 0.60773 -1.12191 C -1.59795 -1.10215 -0.17257 O -2.11874 -2.14409 0.12027 C -1.39277 1.18297 -0.26887 O -1.67193 2.30615 0.07841 O -2.13896 0.12028 0.23499 C 1.62111 1.16454 -0.35139 C 2.50577 0.12988 -0.78983 C 2.24433 -1.14035 -0.34729 C 1.10815 -1.31266 0.51239 C 0.94941 -0.27448 1.62489 C 1.09132 1.17372 1.10504 H 1.75128 2.15488 -0.78352 H 3.23388 0.31542 -1.57621 H 0.0026 -0.41607 2.1569 H 1.64626 1.83972 1.76699 H 0.15777 1.55624 0.75822 H 1.74196 -0.48793 2.35482 H -0.07634 -1.54215 -1.6807 H -0.15706 1.02803 -2.11917 H 2.75127 -2.00515 -0.76922 H 0.82225 -2.32726 0.78269 The following ModRedundant input section has been read: B 1 11 D B 2 8 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4506 estimate D2E/DX2 ! ! R2 R(1,3) 1.4787 estimate D2E/DX2 ! ! R3 R(1,11) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R4 R(1,20) 1.0829 estimate D2E/DX2 ! ! R5 R(2,5) 1.5367 estimate D2E/DX2 ! ! R6 R(2,8) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R7 R(2,21) 1.0863 estimate D2E/DX2 ! ! R8 R(3,4) 1.2011 estimate D2E/DX2 ! ! R9 R(3,7) 1.3976 estimate D2E/DX2 ! ! R10 R(5,6) 1.2083 estimate D2E/DX2 ! ! R11 R(5,7) 1.3928 estimate D2E/DX2 ! ! R12 R(8,9) 1.4302 estimate D2E/DX2 ! ! R13 R(8,13) 1.5498 estimate D2E/DX2 ! ! R14 R(8,14) 1.0883 estimate D2E/DX2 ! ! R15 R(9,10) 1.3703 estimate D2E/DX2 ! ! R16 R(9,15) 1.0876 estimate D2E/DX2 ! ! R17 R(10,11) 1.4351 estimate D2E/DX2 ! ! R18 R(10,22) 1.0876 estimate D2E/DX2 ! ! R19 R(11,12) 1.5299 estimate D2E/DX2 ! ! R20 R(11,23) 1.0882 estimate D2E/DX2 ! ! R21 R(12,13) 1.5452 estimate D2E/DX2 ! ! R22 R(12,16) 1.0952 estimate D2E/DX2 ! ! R23 R(12,19) 1.0984 estimate D2E/DX2 ! ! R24 R(13,17) 1.0907 estimate D2E/DX2 ! ! R25 R(13,18) 1.0668 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3013 estimate D2E/DX2 ! ! A2 A(2,1,11) 106.1322 estimate D2E/DX2 ! ! A3 A(2,1,20) 122.4938 estimate D2E/DX2 ! ! A4 A(3,1,11) 101.5152 estimate D2E/DX2 ! ! A5 A(3,1,20) 116.3982 estimate D2E/DX2 ! ! A6 A(11,1,20) 98.6316 estimate D2E/DX2 ! ! A7 A(1,2,5) 103.9131 estimate D2E/DX2 ! ! A8 A(1,2,8) 105.7339 estimate D2E/DX2 ! ! A9 A(1,2,21) 121.1738 estimate D2E/DX2 ! ! A10 A(5,2,8) 111.0611 estimate D2E/DX2 ! ! A11 A(5,2,21) 115.4224 estimate D2E/DX2 ! ! A12 A(8,2,21) 99.0227 estimate D2E/DX2 ! ! A13 A(1,3,4) 130.6244 estimate D2E/DX2 ! ! A14 A(1,3,7) 108.0202 estimate D2E/DX2 ! ! A15 A(4,3,7) 121.3211 estimate D2E/DX2 ! ! A16 A(2,5,6) 132.7737 estimate D2E/DX2 ! ! A17 A(2,5,7) 108.2485 estimate D2E/DX2 ! ! A18 A(6,5,7) 118.7809 estimate D2E/DX2 ! ! A19 A(3,7,5) 110.7614 estimate D2E/DX2 ! ! A20 A(2,8,9) 104.3148 estimate D2E/DX2 ! ! A21 A(2,8,13) 92.3822 estimate D2E/DX2 ! ! A22 A(2,8,14) 101.6674 estimate D2E/DX2 ! ! A23 A(9,8,13) 120.2542 estimate D2E/DX2 ! ! A24 A(9,8,14) 117.5555 estimate D2E/DX2 ! ! A25 A(13,8,14) 114.1188 estimate D2E/DX2 ! ! A26 A(8,9,10) 116.9752 estimate D2E/DX2 ! ! A27 A(8,9,15) 120.8195 estimate D2E/DX2 ! ! A28 A(10,9,15) 121.2894 estimate D2E/DX2 ! ! A29 A(9,10,11) 117.1164 estimate D2E/DX2 ! ! A30 A(9,10,22) 121.5244 estimate D2E/DX2 ! ! A31 A(11,10,22) 120.3929 estimate D2E/DX2 ! ! A32 A(1,11,10) 96.5661 estimate D2E/DX2 ! ! A33 A(1,11,12) 105.3858 estimate D2E/DX2 ! ! A34 A(1,11,23) 101.7184 estimate D2E/DX2 ! ! A35 A(10,11,12) 115.8652 estimate D2E/DX2 ! ! A36 A(10,11,23) 117.9514 estimate D2E/DX2 ! ! A37 A(12,11,23) 115.138 estimate D2E/DX2 ! ! A38 A(11,12,13) 112.446 estimate D2E/DX2 ! ! A39 A(11,12,16) 110.8052 estimate D2E/DX2 ! ! A40 A(11,12,19) 106.0511 estimate D2E/DX2 ! ! A41 A(13,12,16) 111.3445 estimate D2E/DX2 ! ! A42 A(13,12,19) 109.8418 estimate D2E/DX2 ! ! A43 A(16,12,19) 106.0124 estimate D2E/DX2 ! ! A44 A(8,13,12) 109.9985 estimate D2E/DX2 ! ! A45 A(8,13,17) 113.5787 estimate D2E/DX2 ! ! A46 A(8,13,18) 89.7573 estimate D2E/DX2 ! ! A47 A(12,13,17) 114.508 estimate D2E/DX2 ! ! A48 A(12,13,18) 111.411 estimate D2E/DX2 ! ! A49 A(17,13,18) 115.0603 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 8.5614 estimate D2E/DX2 ! ! D2 D(3,1,2,8) 125.5894 estimate D2E/DX2 ! ! D3 D(3,1,2,21) -123.2569 estimate D2E/DX2 ! ! D4 D(11,1,2,5) -99.7721 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 17.2559 estimate D2E/DX2 ! ! D6 D(11,1,2,21) 128.4096 estimate D2E/DX2 ! ! D7 D(20,1,2,5) 148.5458 estimate D2E/DX2 ! ! D8 D(20,1,2,8) -94.4262 estimate D2E/DX2 ! ! D9 D(20,1,2,21) 16.7275 estimate D2E/DX2 ! ! D10 D(2,1,3,4) 173.8233 estimate D2E/DX2 ! ! D11 D(2,1,3,7) -8.3333 estimate D2E/DX2 ! ! D12 D(11,1,3,4) -74.7045 estimate D2E/DX2 ! ! D13 D(11,1,3,7) 103.139 estimate D2E/DX2 ! ! D14 D(20,1,3,4) 31.0858 estimate D2E/DX2 ! ! D15 D(20,1,3,7) -151.0707 estimate D2E/DX2 ! ! D16 D(2,1,11,10) -72.3628 estimate D2E/DX2 ! ! D17 D(2,1,11,12) 46.7895 estimate D2E/DX2 ! ! D18 D(2,1,11,23) 167.2569 estimate D2E/DX2 ! ! D19 D(3,1,11,10) 174.5253 estimate D2E/DX2 ! ! D20 D(3,1,11,12) -66.3224 estimate D2E/DX2 ! ! D21 D(3,1,11,23) 54.145 estimate D2E/DX2 ! ! D22 D(20,1,11,10) 55.1937 estimate D2E/DX2 ! ! D23 D(20,1,11,12) 174.346 estimate D2E/DX2 ! ! D24 D(20,1,11,23) -65.1866 estimate D2E/DX2 ! ! D25 D(1,2,5,6) 168.5514 estimate D2E/DX2 ! ! D26 D(1,2,5,7) -6.124 estimate D2E/DX2 ! ! D27 D(8,2,5,6) 55.3006 estimate D2E/DX2 ! ! D28 D(8,2,5,7) -119.3748 estimate D2E/DX2 ! ! D29 D(21,2,5,6) -56.36 estimate D2E/DX2 ! ! D30 D(21,2,5,7) 128.9646 estimate D2E/DX2 ! ! D31 D(1,2,8,9) 41.743 estimate D2E/DX2 ! ! D32 D(1,2,8,13) -80.3332 estimate D2E/DX2 ! ! D33 D(1,2,8,14) 164.44 estimate D2E/DX2 ! ! D34 D(5,2,8,9) 153.8404 estimate D2E/DX2 ! ! D35 D(5,2,8,13) 31.7641 estimate D2E/DX2 ! ! D36 D(5,2,8,14) -83.4626 estimate D2E/DX2 ! ! D37 D(21,2,8,9) -84.3614 estimate D2E/DX2 ! ! D38 D(21,2,8,13) 153.5624 estimate D2E/DX2 ! ! D39 D(21,2,8,14) 38.3356 estimate D2E/DX2 ! ! D40 D(1,3,7,5) 4.3096 estimate D2E/DX2 ! ! D41 D(4,3,7,5) -177.6063 estimate D2E/DX2 ! ! D42 D(2,5,7,3) 1.1443 estimate D2E/DX2 ! ! D43 D(6,5,7,3) -174.3983 estimate D2E/DX2 ! ! D44 D(2,8,9,10) -61.6874 estimate D2E/DX2 ! ! D45 D(2,8,9,15) 107.4978 estimate D2E/DX2 ! ! D46 D(13,8,9,10) 39.7617 estimate D2E/DX2 ! ! D47 D(13,8,9,15) -151.0531 estimate D2E/DX2 ! ! D48 D(14,8,9,10) -173.3144 estimate D2E/DX2 ! ! D49 D(14,8,9,15) -4.1293 estimate D2E/DX2 ! ! D50 D(2,8,13,12) 76.3756 estimate D2E/DX2 ! ! D51 D(2,8,13,17) -153.7959 estimate D2E/DX2 ! ! D52 D(2,8,13,18) -36.3887 estimate D2E/DX2 ! ! D53 D(9,8,13,12) -31.7287 estimate D2E/DX2 ! ! D54 D(9,8,13,17) 98.0998 estimate D2E/DX2 ! ! D55 D(9,8,13,18) -144.493 estimate D2E/DX2 ! ! D56 D(14,8,13,12) -179.7148 estimate D2E/DX2 ! ! D57 D(14,8,13,17) -49.8864 estimate D2E/DX2 ! ! D58 D(14,8,13,18) 67.5208 estimate D2E/DX2 ! ! D59 D(8,9,10,11) 0.0551 estimate D2E/DX2 ! ! D60 D(8,9,10,22) 168.8452 estimate D2E/DX2 ! ! D61 D(15,9,10,11) -169.0758 estimate D2E/DX2 ! ! D62 D(15,9,10,22) -0.2857 estimate D2E/DX2 ! ! D63 D(9,10,11,1) 66.3498 estimate D2E/DX2 ! ! D64 D(9,10,11,12) -44.2971 estimate D2E/DX2 ! ! D65 D(9,10,11,23) 173.3585 estimate D2E/DX2 ! ! D66 D(22,10,11,1) -102.574 estimate D2E/DX2 ! ! D67 D(22,10,11,12) 146.7791 estimate D2E/DX2 ! ! D68 D(22,10,11,23) 4.4347 estimate D2E/DX2 ! ! D69 D(1,11,12,13) -57.0879 estimate D2E/DX2 ! ! D70 D(1,11,12,16) 68.2396 estimate D2E/DX2 ! ! D71 D(1,11,12,19) -177.1542 estimate D2E/DX2 ! ! D72 D(10,11,12,13) 48.2919 estimate D2E/DX2 ! ! D73 D(10,11,12,16) 173.6195 estimate D2E/DX2 ! ! D74 D(10,11,12,19) -71.7744 estimate D2E/DX2 ! ! D75 D(23,11,12,13) -168.2997 estimate D2E/DX2 ! ! D76 D(23,11,12,16) -42.9722 estimate D2E/DX2 ! ! D77 D(23,11,12,19) 71.634 estimate D2E/DX2 ! ! D78 D(11,12,13,8) -10.6998 estimate D2E/DX2 ! ! D79 D(11,12,13,17) -140.0268 estimate D2E/DX2 ! ! D80 D(11,12,13,18) 87.2245 estimate D2E/DX2 ! ! D81 D(16,12,13,8) -135.7325 estimate D2E/DX2 ! ! D82 D(16,12,13,17) 94.9405 estimate D2E/DX2 ! ! D83 D(16,12,13,18) -37.8082 estimate D2E/DX2 ! ! D84 D(19,12,13,8) 107.147 estimate D2E/DX2 ! ! D85 D(19,12,13,17) -22.1799 estimate D2E/DX2 ! ! D86 D(19,12,13,18) -154.9287 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350789 -0.824932 -0.917155 2 6 0 -0.251387 0.607733 -1.121910 3 6 0 -1.597948 -1.102153 -0.172575 4 8 0 -2.118743 -2.144089 0.120274 5 6 0 -1.392771 1.182965 -0.268868 6 8 0 -1.671933 2.306150 0.078408 7 8 0 -2.138960 0.120282 0.234993 8 6 0 1.621115 1.164536 -0.351386 9 6 0 2.505766 0.129876 -0.789834 10 6 0 2.244332 -1.140350 -0.347288 11 6 0 1.108155 -1.312659 0.512392 12 6 0 0.949410 -0.274483 1.624890 13 6 0 1.091318 1.173719 1.105036 14 1 0 1.751284 2.154884 -0.783525 15 1 0 3.233881 0.315418 -1.576211 16 1 0 0.002603 -0.416072 2.156898 17 1 0 1.646257 1.839722 1.766986 18 1 0 0.157768 1.556241 0.758222 19 1 0 1.741962 -0.487925 2.354820 20 1 0 -0.076338 -1.542154 -1.680702 21 1 0 -0.157056 1.028025 -2.119168 22 1 0 2.751271 -2.005147 -0.769217 23 1 0 0.822254 -2.327260 0.782689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450632 0.000000 3 C 1.478735 2.374485 0.000000 4 O 2.437642 3.550009 1.201090 0.000000 5 C 2.353222 1.536662 2.296331 3.427500 0.000000 6 O 3.541220 2.518598 3.418332 4.472808 1.208336 7 O 2.327752 2.375232 1.397553 2.267365 1.392828 8 C 2.857705 2.100000 3.941094 5.015575 3.015072 9 C 3.014594 2.817892 4.328900 5.233096 4.071731 10 C 2.675611 3.143954 3.846440 4.501392 4.316534 11 C 2.100000 2.864822 2.799372 3.355280 3.618444 12 C 2.907835 3.124921 3.225671 3.895236 3.346085 13 C 3.188030 2.661295 3.747537 4.720392 2.838732 14 H 3.649092 2.553208 4.711572 5.854496 3.330853 15 H 3.818981 3.526887 5.227454 6.130076 4.885458 16 H 3.121195 3.444311 2.908421 3.410864 3.223093 17 H 4.277054 3.669410 4.789717 5.723429 3.716412 18 H 2.955588 2.145221 3.319033 4.391118 1.896950 19 H 3.898590 4.154704 4.233202 4.758269 4.416126 20 H 1.082929 2.228207 2.187086 2.788774 3.339543 21 H 2.217164 1.086309 3.225377 4.350359 2.230383 22 H 3.322284 3.995934 4.481862 4.952528 5.252379 23 H 2.553917 3.659835 2.875899 3.020233 4.281797 6 7 8 9 10 6 O 0.000000 7 O 2.240681 0.000000 8 C 3.511719 3.946197 0.000000 9 C 4.789905 4.756453 1.430163 0.000000 10 C 5.234187 4.597988 2.387659 1.370281 0.000000 11 C 4.583995 3.560060 2.673151 2.393746 1.435144 12 C 3.990328 3.409646 2.535277 2.901145 2.513172 13 C 3.157835 3.507336 1.549818 2.584726 2.965401 14 H 3.533303 4.506771 1.088337 2.161004 3.360352 15 H 5.546873 5.673268 2.195954 1.087643 2.146794 16 H 3.812439 2.927062 3.377779 3.904756 3.438150 17 H 3.752231 4.430728 2.223513 3.193690 3.702523 18 H 2.091009 2.758751 1.877777 3.153425 3.584341 19 H 4.964231 4.463759 3.173135 3.294530 2.824787 20 H 4.522150 3.269249 3.460433 3.202591 2.706464 21 H 2.959357 3.208429 2.511091 3.108765 3.688913 22 H 6.234620 5.425887 3.390977 2.149190 1.087605 23 H 5.308999 3.880622 3.757252 3.368169 2.169772 11 12 13 14 15 11 C 0.000000 12 C 1.529922 0.000000 13 C 2.556088 1.545210 0.000000 14 H 3.757242 3.513586 2.228206 0.000000 15 H 3.395823 3.976662 3.537845 2.492003 0.000000 16 H 2.174974 1.095228 2.195256 4.279461 4.991227 17 H 3.435268 2.230616 1.090731 2.572054 4.002627 18 H 3.032202 2.174709 1.066826 2.296660 4.056068 19 H 2.115759 1.098405 2.178614 4.102894 4.280677 20 H 2.503068 3.685931 4.061985 4.220571 3.797241 21 H 3.742281 4.115673 3.460514 2.587570 3.507288 22 H 2.195881 3.460296 4.046413 4.278555 2.503832 23 H 1.088217 2.222468 3.526069 4.837948 4.285337 16 17 18 19 20 16 H 0.000000 17 H 2.818198 0.000000 18 H 2.422889 1.820320 0.000000 19 H 1.752058 2.402634 3.039311 0.000000 20 H 4.000183 5.127472 3.950089 4.550060 0.000000 21 H 4.516155 4.360388 2.942363 5.091262 2.608561 22 H 4.317694 4.736707 4.662918 3.616666 3.006748 23 H 2.492572 4.360225 3.940015 2.588554 2.737180 21 22 23 21 H 0.000000 22 H 4.413713 0.000000 23 H 4.542881 2.496653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350789 -0.824932 -0.917155 2 6 0 -0.251387 0.607733 -1.121910 3 6 0 -1.597948 -1.102153 -0.172575 4 8 0 -2.118743 -2.144088 0.120274 5 6 0 -1.392771 1.182965 -0.268868 6 8 0 -1.671933 2.306150 0.078408 7 8 0 -2.138960 0.120282 0.234993 8 6 0 1.621115 1.164536 -0.351386 9 6 0 2.505766 0.129876 -0.789834 10 6 0 2.244332 -1.140350 -0.347288 11 6 0 1.108155 -1.312659 0.512392 12 6 0 0.949410 -0.274483 1.624890 13 6 0 1.091318 1.173719 1.105036 14 1 0 1.751284 2.154884 -0.783525 15 1 0 3.233881 0.315418 -1.576211 16 1 0 0.002603 -0.416072 2.156898 17 1 0 1.646257 1.839722 1.766986 18 1 0 0.157768 1.556241 0.758222 19 1 0 1.741962 -0.487925 2.354820 20 1 0 -0.076338 -1.542154 -1.680702 21 1 0 -0.157056 1.028025 -2.119168 22 1 0 2.751271 -2.005147 -0.769217 23 1 0 0.822254 -2.327260 0.782689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318687 0.8518461 0.6503915 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 816.3613789857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.651658731 A.U. after 15 cycles Convg = 0.6199D-08 -V/T = 2.0094 ********************************************************************** 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 -- -19.20947 -19.15894 -19.15126 -10.33698 -10.32863 Alpha occ. eigenvalues -- -10.23896 -10.23459 -10.23117 -10.23039 -10.21213 Alpha occ. eigenvalues -- -10.20867 -10.20841 -10.19530 -1.13088 -1.06517 Alpha occ. eigenvalues -- -1.02499 -0.87161 -0.80735 -0.77001 -0.76248 Alpha occ. eigenvalues -- -0.68822 -0.63324 -0.62214 -0.62069 -0.56815 Alpha occ. eigenvalues -- -0.53142 -0.51922 -0.49973 -0.48659 -0.46383 Alpha occ. eigenvalues -- -0.46022 -0.43750 -0.43469 -0.43407 -0.42225 Alpha occ. eigenvalues -- -0.41539 -0.41270 -0.39482 -0.37741 -0.36341 Alpha occ. eigenvalues -- -0.34629 -0.33412 -0.31885 -0.30374 -0.27866 Alpha occ. eigenvalues -- -0.26036 -0.25218 Alpha virt. eigenvalues -- -0.07075 -0.04409 0.01037 0.04805 0.07658 Alpha virt. eigenvalues -- 0.09578 0.10645 0.12253 0.12441 0.12879 Alpha virt. eigenvalues -- 0.14408 0.15947 0.16872 0.17248 0.18354 Alpha virt. eigenvalues -- 0.18949 0.20157 0.22436 0.23633 0.24804 Alpha virt. eigenvalues -- 0.25571 0.27145 0.31330 0.34909 0.36786 Alpha virt. eigenvalues -- 0.38579 0.40149 0.41573 0.46770 0.47502 Alpha virt. eigenvalues -- 0.49734 0.51157 0.52508 0.52860 0.54164 Alpha virt. eigenvalues -- 0.55023 0.56989 0.58225 0.59891 0.60801 Alpha virt. eigenvalues -- 0.61075 0.63571 0.64624 0.65075 0.67219 Alpha virt. eigenvalues -- 0.67354 0.69796 0.74234 0.76068 0.76523 Alpha virt. eigenvalues -- 0.77667 0.79489 0.80075 0.81115 0.82159 Alpha virt. eigenvalues -- 0.83048 0.83937 0.84330 0.85601 0.85760 Alpha virt. eigenvalues -- 0.87042 0.88195 0.90240 0.92144 0.93143 Alpha virt. eigenvalues -- 0.94784 0.98128 0.98592 1.00390 1.02612 Alpha virt. eigenvalues -- 1.02893 1.05621 1.07043 1.08984 1.10343 Alpha virt. eigenvalues -- 1.14078 1.14718 1.20834 1.22923 1.24052 Alpha virt. eigenvalues -- 1.26488 1.28192 1.35191 1.38959 1.40936 Alpha virt. eigenvalues -- 1.42512 1.43722 1.44785 1.45642 1.49772 Alpha virt. eigenvalues -- 1.52035 1.52940 1.55620 1.62909 1.64930 Alpha virt. eigenvalues -- 1.67452 1.69830 1.71231 1.73287 1.74937 Alpha virt. eigenvalues -- 1.76051 1.78385 1.80090 1.81386 1.83325 Alpha virt. eigenvalues -- 1.84383 1.86563 1.87115 1.89249 1.91526 Alpha virt. eigenvalues -- 1.94588 1.95380 1.97334 1.98138 2.01228 Alpha virt. eigenvalues -- 2.01593 2.02644 2.05386 2.08495 2.11248 Alpha virt. eigenvalues -- 2.13453 2.15551 2.20484 2.21003 2.24972 Alpha virt. eigenvalues -- 2.26062 2.26436 2.29106 2.34583 2.35764 Alpha virt. eigenvalues -- 2.37447 2.38227 2.41915 2.42388 2.46186 Alpha virt. eigenvalues -- 2.51342 2.54340 2.56190 2.59679 2.63184 Alpha virt. eigenvalues -- 2.63766 2.65374 2.66124 2.68490 2.70727 Alpha virt. eigenvalues -- 2.72660 2.75176 2.78831 2.83008 2.88556 Alpha virt. eigenvalues -- 2.98915 2.99179 3.04321 3.14012 3.21160 Alpha virt. eigenvalues -- 4.05696 4.08689 4.10783 4.20878 4.23443 Alpha virt. eigenvalues -- 4.33412 4.35627 4.41991 4.49380 4.54833 Alpha virt. eigenvalues -- 4.59394 4.75194 4.87635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.415794 0.296065 0.313922 -0.075329 -0.043327 0.002436 2 C 0.296065 5.471907 -0.027945 0.003660 0.320001 -0.067079 3 C 0.313922 -0.027945 4.320300 0.609253 -0.020286 0.000831 4 O -0.075329 0.003660 0.609253 7.976437 0.000078 -0.000031 5 C -0.043327 0.320001 -0.020286 0.000078 4.441525 0.534169 6 O 0.002436 -0.067079 0.000831 -0.000031 0.534169 8.024918 7 O -0.089984 -0.100664 0.202846 -0.065454 0.214709 -0.069591 8 C -0.026411 0.194303 0.001190 -0.000014 -0.005629 0.000754 9 C -0.029769 -0.014010 0.000815 0.000002 0.000601 0.000011 10 C -0.016425 -0.029296 0.001127 0.000125 0.000543 0.000001 11 C 0.191765 -0.018462 -0.007140 -0.002503 -0.000964 0.000070 12 C -0.010163 -0.019247 -0.004838 -0.000730 0.002527 0.000002 13 C -0.017629 -0.012750 0.002235 0.000025 -0.016198 -0.019210 14 H 0.001931 -0.018627 -0.000048 0.000000 0.000035 0.000703 15 H -0.000355 0.001892 0.000006 0.000000 -0.000024 0.000000 16 H -0.004634 0.001345 0.002688 0.000432 0.000226 -0.000004 17 H 0.000261 0.003818 -0.000039 0.000000 0.000509 -0.000056 18 H 0.001625 -0.045062 0.000085 0.000008 0.006096 0.028445 19 H 0.002675 0.000084 0.000108 -0.000020 -0.000117 -0.000011 20 H 0.361374 -0.030856 -0.027855 0.000312 0.004087 -0.000037 21 H -0.027928 0.361694 0.002615 -0.000023 -0.028212 0.000006 22 H 0.001479 -0.000059 -0.000041 -0.000001 0.000000 0.000000 23 H -0.022134 0.001907 0.000128 0.003670 0.000056 0.000002 7 8 9 10 11 12 1 C -0.089984 -0.026411 -0.029769 -0.016425 0.191765 -0.010163 2 C -0.100664 0.194303 -0.014010 -0.029296 -0.018462 -0.019247 3 C 0.202846 0.001190 0.000815 0.001127 -0.007140 -0.004838 4 O -0.065454 -0.000014 0.000002 0.000125 -0.002503 -0.000730 5 C 0.214709 -0.005629 0.000601 0.000543 -0.000964 0.002527 6 O -0.069591 0.000754 0.000011 0.000001 0.000070 0.000002 7 O 8.347260 0.000467 -0.000025 -0.000035 -0.002536 0.002833 8 C 0.000467 5.043848 0.478029 -0.034510 -0.025192 -0.037485 9 C -0.000025 0.478029 4.865298 0.582556 -0.044870 -0.026581 10 C -0.000035 -0.034510 0.582556 4.918019 0.457256 -0.032235 11 C -0.002536 -0.025192 -0.044870 0.457256 5.011768 0.368841 12 C 0.002833 -0.037485 -0.026581 -0.032235 0.368841 5.066192 13 C -0.001148 0.353111 -0.028312 -0.027720 -0.030319 0.341826 14 H -0.000003 0.362911 -0.039548 0.006924 0.000253 0.005509 15 H 0.000000 -0.049891 0.370313 -0.049216 0.005902 -0.000298 16 H 0.001823 0.003446 0.000617 0.003921 -0.032058 0.368972 17 H -0.000006 -0.030962 -0.001257 0.000703 0.002903 -0.031804 18 H -0.003471 -0.072315 0.005169 0.001534 0.000753 -0.031968 19 H 0.000040 -0.000763 0.002775 -0.005883 -0.039907 0.371617 20 H 0.002801 0.001207 -0.000098 -0.004541 -0.014216 0.001466 21 H 0.002040 -0.013666 -0.003845 0.000675 0.001488 0.000278 22 H 0.000000 0.005445 -0.044882 0.369522 -0.049166 0.004381 23 H 0.000052 0.000498 0.006489 -0.036843 0.363419 -0.040748 13 14 15 16 17 18 1 C -0.017629 0.001931 -0.000355 -0.004634 0.000261 0.001625 2 C -0.012750 -0.018627 0.001892 0.001345 0.003818 -0.045062 3 C 0.002235 -0.000048 0.000006 0.002688 -0.000039 0.000085 4 O 0.000025 0.000000 0.000000 0.000432 0.000000 0.000008 5 C -0.016198 0.000035 -0.000024 0.000226 0.000509 0.006096 6 O -0.019210 0.000703 0.000000 -0.000004 -0.000056 0.028445 7 O -0.001148 -0.000003 0.000000 0.001823 -0.000006 -0.003471 8 C 0.353111 0.362911 -0.049891 0.003446 -0.030962 -0.072315 9 C -0.028312 -0.039548 0.370313 0.000617 -0.001257 0.005169 10 C -0.027720 0.006924 -0.049216 0.003921 0.000703 0.001534 11 C -0.030319 0.000253 0.005902 -0.032058 0.002903 0.000753 12 C 0.341826 0.005509 -0.000298 0.368972 -0.031804 -0.031968 13 C 5.109281 -0.043519 0.004680 -0.031375 0.377212 0.354585 14 H -0.043519 0.579907 -0.006550 -0.000134 -0.002903 0.001256 15 H 0.004680 -0.006550 0.588971 0.000015 -0.000010 -0.000331 16 H -0.031375 -0.000134 0.000015 0.557322 0.002417 -0.009012 17 H 0.377212 -0.002903 -0.000010 0.002417 0.555121 -0.025016 18 H 0.354585 0.001256 -0.000331 -0.009012 -0.025016 0.576867 19 H -0.031925 -0.000096 -0.000051 -0.036043 -0.007702 0.004398 20 H 0.000058 -0.000048 -0.000005 0.000044 0.000007 -0.000190 21 H 0.000889 -0.000730 -0.000002 -0.000025 -0.000102 0.002885 22 H -0.000060 -0.000135 -0.006787 -0.000146 0.000010 0.000022 23 H 0.004479 -0.000009 -0.000113 -0.001539 -0.000090 -0.000178 19 20 21 22 23 1 C 0.002675 0.361374 -0.027928 0.001479 -0.022134 2 C 0.000084 -0.030856 0.361694 -0.000059 0.001907 3 C 0.000108 -0.027855 0.002615 -0.000041 0.000128 4 O -0.000020 0.000312 -0.000023 -0.000001 0.003670 5 C -0.000117 0.004087 -0.028212 0.000000 0.000056 6 O -0.000011 -0.000037 0.000006 0.000000 0.000002 7 O 0.000040 0.002801 0.002040 0.000000 0.000052 8 C -0.000763 0.001207 -0.013666 0.005445 0.000498 9 C 0.002775 -0.000098 -0.003845 -0.044882 0.006489 10 C -0.005883 -0.004541 0.000675 0.369522 -0.036843 11 C -0.039907 -0.014216 0.001488 -0.049166 0.363419 12 C 0.371617 0.001466 0.000278 0.004381 -0.040748 13 C -0.031925 0.000058 0.000889 -0.000060 0.004479 14 H -0.000096 -0.000048 -0.000730 -0.000135 -0.000009 15 H -0.000051 -0.000005 -0.000002 -0.006787 -0.000113 16 H -0.036043 0.000044 -0.000025 -0.000146 -0.001539 17 H -0.007702 0.000007 -0.000102 0.000010 -0.000090 18 H 0.004398 -0.000190 0.002885 0.000022 -0.000178 19 H 0.578730 -0.000046 0.000011 0.000138 -0.001519 20 H -0.000046 0.533235 -0.003582 0.000974 -0.000217 21 H 0.000011 -0.003582 0.522700 0.000029 -0.000058 22 H 0.000138 0.000974 0.000029 0.578726 -0.006088 23 H -0.001519 -0.000217 -0.000058 -0.006088 0.561137 Mulliken atomic charges: 1 1 C -0.225239 2 C -0.272621 3 C 0.630041 4 O -0.449898 5 C 0.589594 6 O -0.436332 7 O -0.441954 8 C -0.148371 9 C -0.079480 10 C -0.106203 11 C -0.137086 12 C -0.298346 13 C -0.288216 14 H 0.152919 15 H 0.141853 16 H 0.171704 17 H 0.156984 18 H 0.203816 19 H 0.163505 20 H 0.176126 21 H 0.182864 22 H 0.146640 23 H 0.167699 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049113 2 C -0.089757 3 C 0.630041 4 O -0.449898 5 C 0.589594 6 O -0.436332 7 O -0.441954 8 C 0.004548 9 C 0.062373 10 C 0.040437 11 C 0.030614 12 C 0.036864 13 C 0.072584 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1900.1557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1821 Y= -0.4665 Z= -1.7287 Tot= 5.4827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.2786 YY= -81.9521 ZZ= -69.0208 XY= -1.2686 XZ= 1.9562 YZ= -0.6592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8615 YY= -4.5349 ZZ= 8.3964 XY= -1.2686 XZ= 1.9562 YZ= -0.6592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0216 YYY= -5.5605 ZZZ= 0.2507 XYY= 26.5739 XXY= 4.6621 XXZ= -11.4161 XZZ= -3.4750 YZZ= 0.8079 YYZ= -4.1764 XYZ= 0.8061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1279.5631 YYYY= -840.5554 ZZZZ= -383.5249 XXXY= -16.7636 XXXZ= -11.4439 YYYX= -5.1613 YYYZ= -0.3834 ZZZX= -0.4753 ZZZY= -2.7074 XXYY= -372.4585 XXZZ= -256.1796 YYZZ= -186.0797 XXYZ= 2.9399 YYXZ= 2.1150 ZZXY= 3.1612 N-N= 8.163613789857D+02 E-N=-3.059836984140D+03 KE= 6.069696246542D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015760277 -0.005652353 0.015010247 2 6 0.010777505 0.002910510 0.003967542 3 6 -0.000306159 0.000531968 -0.000173195 4 8 -0.000262233 -0.000095743 -0.000448447 5 6 -0.003000360 -0.000869903 -0.001997668 6 8 0.003802544 -0.006544830 -0.015385589 7 8 0.000750049 -0.000535592 0.001732880 8 6 -0.010741195 -0.003061949 -0.003659113 9 6 -0.000228368 0.000184345 0.000022393 10 6 -0.000627762 0.000471891 -0.000199797 11 6 -0.015091239 0.005753995 -0.015519672 12 6 -0.000302839 -0.000172245 0.000606465 13 6 0.006832162 -0.012783932 -0.030532903 14 1 -0.000067574 0.000156527 0.000336126 15 1 0.000123512 -0.000044541 0.000093273 16 1 -0.000349692 0.000248391 -0.000231995 17 1 -0.000454471 0.000114148 0.000261062 18 1 -0.006290373 0.019812930 0.046012674 19 1 -0.000001099 -0.000019676 0.000028669 20 1 -0.000754486 -0.000335034 0.000102521 21 1 0.000249482 -0.000093134 0.000051911 22 1 0.000132810 0.000043127 0.000137716 23 1 0.000049507 -0.000018899 -0.000215102 ------------------------------------------------------------------- Cartesian Forces: Max 0.046012674 RMS 0.008758096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025561016 RMS 0.006295609 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060197 RMS(Int)= 0.00015196 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349895 -0.825053 -0.916477 2 6 0 -0.250956 0.607684 -1.121609 3 6 0 -1.597028 -1.102321 -0.171841 4 8 0 -2.117651 -2.144297 0.121174 5 6 0 -1.392407 1.182836 -0.268620 6 8 0 -1.671794 2.306023 0.078467 7 8 0 -2.138310 0.120080 0.235491 8 6 0 1.621244 1.164630 -0.351350 9 6 0 2.505661 0.129939 -0.789949 10 6 0 2.243749 -1.140226 -0.347699 11 6 0 1.107295 -1.312407 0.511675 12 6 0 0.948714 -0.274388 1.624398 13 6 0 1.091107 1.173830 1.104893 14 1 0 1.751674 2.154994 -0.783375 15 1 0 3.233899 0.315401 -1.576232 16 1 0 0.001783 -0.415887 2.156209 17 1 0 1.646047 1.839695 1.766980 18 1 0 0.157668 1.556536 0.757984 19 1 0 1.741091 -0.488140 2.354427 20 1 0 -0.075285 -1.542337 -1.679908 21 1 0 -0.156774 1.027837 -2.118939 22 1 0 2.750515 -2.005108 -0.769659 23 1 0 0.821103 -2.326991 0.781731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450725 0.000000 3 C 1.478751 2.374466 0.000000 4 O 2.437639 3.549994 1.201090 0.000000 5 C 2.353331 1.536653 2.296341 3.427496 0.000000 6 O 3.541323 2.518595 3.418342 4.472802 1.208336 7 O 2.327818 2.375202 1.397559 2.267354 1.392821 8 C 2.857201 2.099672 3.940631 5.015138 3.014842 9 C 3.013672 2.817299 4.328115 5.232332 4.071279 10 C 2.673917 3.142877 3.844988 4.499978 4.315611 11 C 2.097745 2.863427 2.797266 3.353327 3.617127 12 C 2.906142 3.123750 3.223779 3.893435 3.344827 13 C 3.187154 2.660633 3.746596 4.719512 2.838038 14 H 3.648971 2.553253 4.711463 5.854381 3.330962 15 H 3.818309 3.526517 5.226864 6.129468 4.885182 16 H 3.119694 3.443206 2.906408 3.408924 3.221720 17 H 4.276167 3.668844 4.788739 5.722437 3.715822 18 H 2.955234 2.144799 3.318593 4.390759 1.896391 19 H 3.896736 4.153543 4.231110 4.756066 4.414901 20 H 1.082929 2.228261 2.187141 2.788818 3.339628 21 H 2.217299 1.086309 3.225384 4.350354 2.230358 22 H 3.320637 3.994919 4.480351 4.950959 5.251460 23 H 2.551659 3.658460 2.873408 3.017612 4.280391 6 7 8 9 10 6 O 0.000000 7 O 2.240679 0.000000 8 C 3.511641 3.945848 0.000000 9 C 4.789636 4.755848 1.430086 0.000000 10 C 5.233519 4.596838 2.387444 1.370220 0.000000 11 C 4.583017 3.558405 2.672952 2.393745 1.435165 12 C 3.989422 3.407988 2.535084 2.901143 2.513156 13 C 3.157377 3.506477 1.549766 2.584781 2.965377 14 H 3.533513 4.506766 1.088337 2.160876 3.360122 15 H 5.546749 5.672840 2.195946 1.087643 2.146750 16 H 3.811386 2.925135 3.377653 3.904763 3.438115 17 H 3.751879 4.429886 2.223432 3.193757 3.702573 18 H 2.090551 2.758246 1.877836 3.153465 3.584242 19 H 4.963379 4.462015 3.172892 3.294494 2.824778 20 H 4.522235 3.269321 3.459906 3.201533 2.704513 21 H 2.959331 3.208404 2.510863 3.108214 3.687858 22 H 6.233939 5.424699 3.390793 2.149138 1.087605 23 H 5.307912 3.878744 3.757062 3.368148 2.169780 11 12 13 14 15 11 C 0.000000 12 C 1.529962 0.000000 13 C 2.556080 1.545153 0.000000 14 H 3.757027 3.513404 2.228135 0.000000 15 H 3.395815 3.976675 3.537921 2.491930 0.000000 16 H 2.174947 1.095228 2.195243 4.279334 4.991239 17 H 3.435374 2.230684 1.090731 2.571940 4.002725 18 H 3.032045 2.174560 1.066826 2.296692 4.056128 19 H 2.115857 1.098405 2.178523 4.102691 4.280681 20 H 2.500880 3.684387 4.061176 4.220404 3.796398 21 H 3.740956 4.114665 3.460002 2.587738 3.506959 22 H 2.195865 3.460258 4.046384 4.278355 2.503793 23 H 1.088217 2.222510 3.526057 4.837738 4.285301 16 17 18 19 20 16 H 0.000000 17 H 2.818289 0.000000 18 H 2.422764 1.820308 0.000000 19 H 1.752057 2.402696 3.039172 0.000000 20 H 3.998827 5.126613 3.949759 4.548232 0.000000 21 H 4.515127 4.360005 2.941952 5.090294 2.608675 22 H 4.317621 4.736761 4.662817 3.616634 3.004639 23 H 2.492547 4.360335 3.939859 2.588653 2.734750 21 22 23 21 H 0.000000 22 H 4.412669 0.000000 23 H 4.541476 2.496608 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349769 -0.824934 -0.916783 2 6 0 -0.250567 0.607801 -1.121796 3 6 0 -1.597248 -1.102089 -0.172684 4 8 0 -2.118122 -2.144015 0.120056 5 6 0 -1.392303 1.183049 -0.269253 6 8 0 -1.671696 2.306252 0.077778 7 8 0 -2.138548 0.120357 0.234488 8 6 0 1.621380 1.164474 -0.350723 9 6 0 2.505852 0.129697 -0.789008 10 6 0 2.243598 -1.140459 -0.346937 11 6 0 1.106763 -1.312547 0.511952 12 6 0 0.947846 -0.274569 1.624665 13 6 0 1.090635 1.173660 1.105298 14 1 0 1.752114 2.154845 -0.782640 15 1 0 3.234442 0.315111 -1.574976 16 1 0 0.000674 -0.415979 2.156072 17 1 0 1.645380 1.839421 1.767653 18 1 0 0.157388 1.556501 0.758019 19 1 0 1.739891 -0.488458 2.355014 20 1 0 -0.074928 -1.542211 -1.680138 21 1 0 -0.155915 1.027997 -2.119064 22 1 0 2.750433 -2.005381 -0.768732 23 1 0 0.820332 -2.327109 0.781833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2320358 0.8523080 0.6506129 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 816.4672745762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.651755234 A.U. after 10 cycles Convg = 0.3915D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015831535 -0.005729088 0.015090814 2 6 0.010847022 0.003010656 0.003951134 3 6 -0.000412068 0.000519846 -0.000213973 4 8 -0.000241243 -0.000084641 -0.000438131 5 6 -0.003002620 -0.000865992 -0.002034468 6 8 0.003789614 -0.006546845 -0.015389741 7 8 0.000753974 -0.000566544 0.001732695 8 6 -0.010908860 -0.002989769 -0.003689831 9 6 -0.000167898 0.000055829 0.000020114 10 6 -0.000463451 0.000477737 -0.000246642 11 6 -0.015261827 0.005813608 -0.015562681 12 6 -0.000250522 -0.000206598 0.000680456 13 6 0.006864829 -0.012760981 -0.030500749 14 1 -0.000078768 0.000161739 0.000333791 15 1 0.000129544 -0.000038386 0.000104091 16 1 -0.000346733 0.000253432 -0.000227222 17 1 -0.000453633 0.000100996 0.000280487 18 1 -0.006246055 0.019833231 0.046019177 19 1 -0.000006042 -0.000024534 0.000028289 20 1 -0.000818795 -0.000322412 0.000065993 21 1 0.000220607 -0.000110864 0.000042143 22 1 0.000141420 0.000042499 0.000141629 23 1 0.000079970 -0.000022921 -0.000187372 ------------------------------------------------------------------- Cartesian Forces: Max 0.046019177 RMS 0.008772273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025545014 RMS 0.006301769 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059406 RMS(Int)= 0.00015332 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350270 -0.824851 -0.916968 2 6 0 -0.250323 0.607904 -1.121468 3 6 0 -1.597499 -1.101940 -0.172512 4 8 0 -2.118547 -2.143801 0.120153 5 6 0 -1.391716 1.183167 -0.268421 6 8 0 -1.670721 2.306355 0.078970 7 8 0 -2.138201 0.120566 0.235220 8 6 0 1.620128 1.164257 -0.351760 9 6 0 2.505107 0.129750 -0.790077 10 6 0 2.244180 -1.140469 -0.347342 11 6 0 1.108228 -1.312774 0.512485 12 6 0 0.949123 -0.274574 1.624839 13 6 0 1.090548 1.173539 1.104727 14 1 0 1.750005 2.154573 -0.784059 15 1 0 3.233090 0.315434 -1.576543 16 1 0 0.002341 -0.416249 2.156869 17 1 0 1.645343 1.839766 1.766572 18 1 0 0.156894 1.555777 0.757881 19 1 0 1.741703 -0.487803 2.354801 20 1 0 -0.075949 -1.542009 -1.680622 21 1 0 -0.155789 1.028276 -2.118673 22 1 0 2.751269 -2.005186 -0.769253 23 1 0 0.822504 -2.327380 0.782952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450723 0.000000 3 C 1.478707 2.374651 0.000000 4 O 2.437632 3.550178 1.201090 0.000000 5 C 2.353159 1.536683 2.296357 3.427533 0.000000 6 O 3.541177 2.518595 3.418344 4.472821 1.208336 7 O 2.327670 2.375328 1.397542 2.267373 1.392844 8 C 2.856305 2.097752 3.939658 5.014343 3.013056 9 C 3.013394 2.816176 4.327797 5.232182 4.070263 10 C 2.674932 3.143028 3.845849 4.500957 4.315698 11 C 2.099672 2.864345 2.799042 3.355087 3.617908 12 C 2.907235 3.124043 3.224948 3.894700 3.344991 13 C 3.186969 2.659666 3.746297 4.719366 2.836770 14 H 3.647710 2.550949 4.710059 5.853145 3.328652 15 H 3.817821 3.525166 5.226361 6.129162 4.883951 16 H 3.120860 3.443868 2.907865 3.410398 3.222353 17 H 4.275984 3.667670 4.788497 5.722443 3.714302 18 H 2.954611 2.143885 3.317678 4.389898 1.894816 19 H 3.898003 4.153696 4.232582 4.757889 4.414946 20 H 1.082929 2.228269 2.187047 2.788754 3.339481 21 H 2.217205 1.086309 3.225506 4.350498 2.230457 22 H 3.321830 3.995228 4.481489 4.952309 5.251738 23 H 2.553962 3.659736 2.875940 3.020395 4.281599 6 7 8 9 10 6 O 0.000000 7 O 2.240675 0.000000 8 C 3.509929 3.944473 0.000000 9 C 4.788569 4.755168 1.430214 0.000000 10 C 5.233430 4.597265 2.387723 1.370239 0.000000 11 C 4.583513 3.559584 2.672947 2.393494 1.435054 12 C 3.989297 3.408628 2.535237 2.901100 2.513254 13 C 3.155956 3.505655 1.549805 2.584715 2.965468 14 H 3.531179 4.504915 1.088337 2.161047 3.360392 15 H 5.545435 5.671968 2.195960 1.087643 2.146749 16 H 3.811742 2.926230 3.377640 3.904669 3.438228 17 H 3.749932 4.428983 2.223573 3.193712 3.702572 18 H 2.089131 2.756894 1.877670 3.153384 3.584414 19 H 4.963000 4.462778 3.173257 3.294604 2.824896 20 H 4.522098 3.269172 3.459252 3.201515 2.705895 21 H 2.959415 3.208537 2.508854 3.106909 3.687942 22 H 6.234009 5.425376 3.391040 2.149182 1.087605 23 H 5.308791 3.880492 3.757034 3.367946 2.169674 11 12 13 14 15 11 C 0.000000 12 C 1.529871 0.000000 13 C 2.555937 1.545169 0.000000 14 H 3.757047 3.513540 2.228189 0.000000 15 H 3.395606 3.976615 3.537801 2.491988 0.000000 16 H 2.175027 1.095228 2.195136 4.279313 4.991139 17 H 3.435074 2.230525 1.090731 2.572115 4.002617 18 H 3.032135 2.174725 1.066826 2.296550 4.055980 19 H 2.115655 1.098405 2.178703 4.103007 4.280759 20 H 2.502908 3.685545 4.061168 4.219319 3.796138 21 H 3.741824 4.114867 3.459012 2.584915 3.505217 22 H 2.195876 3.460408 4.046490 4.278592 2.503827 23 H 1.088217 2.222345 3.525878 4.837736 4.285161 16 17 18 19 20 16 H 0.000000 17 H 2.818047 0.000000 18 H 2.422796 1.820326 0.000000 19 H 1.752049 2.402681 3.039407 0.000000 20 H 3.999976 5.126635 3.949278 4.549709 0.000000 21 H 4.515741 4.358637 2.941189 5.090279 2.608568 22 H 4.317814 4.736785 4.662980 3.616820 3.006375 23 H 2.492537 4.360009 3.939870 2.588374 2.737376 21 22 23 21 H 0.000000 22 H 4.412914 0.000000 23 H 4.542787 2.496654 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350074 -0.825013 -0.917066 2 6 0 -0.250352 0.607750 -1.121621 3 6 0 -1.597426 -1.102299 -0.172889 4 8 0 -2.118343 -2.144243 0.119710 5 6 0 -1.392056 1.182841 -0.268874 6 8 0 -1.671358 2.305996 0.078390 7 8 0 -2.138457 0.120125 0.234649 8 6 0 1.619811 1.164502 -0.351503 9 6 0 2.505091 0.130141 -0.789554 10 6 0 2.244302 -1.140104 -0.346812 11 6 0 1.108180 -1.312579 0.512757 12 6 0 0.948615 -0.274349 1.625017 13 6 0 1.089886 1.173762 1.104859 14 1 0 1.749601 2.154820 -0.783825 15 1 0 3.233223 0.315920 -1.575859 16 1 0 0.001735 -0.416176 2.156832 17 1 0 1.644398 1.840131 1.766799 18 1 0 0.156241 1.555803 0.757773 19 1 0 1.741064 -0.487387 2.355178 20 1 0 -0.075436 -1.542159 -1.680617 21 1 0 -0.155663 1.028086 -2.118826 22 1 0 2.751655 -2.004748 -0.768556 23 1 0 0.822586 -2.327225 0.783212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319571 0.8523245 0.6506626 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 816.4715167482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.651681804 A.U. after 9 cycles Convg = 0.9380D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015771556 -0.005770502 0.015064191 2 6 0.010905493 0.002942040 0.003941210 3 6 -0.000303012 0.000524799 -0.000226555 4 8 -0.000264236 -0.000090626 -0.000440743 5 6 -0.003136537 -0.000859292 -0.002031539 6 8 0.003766260 -0.006538585 -0.015414410 7 8 0.000753341 -0.000488843 0.001726794 8 6 -0.010961138 -0.003052689 -0.003710409 9 6 -0.000107954 0.000090753 -0.000005282 10 6 -0.000507617 0.000576138 -0.000269604 11 6 -0.015276673 0.005725137 -0.015520532 12 6 -0.000271462 -0.000166161 0.000620170 13 6 0.006923640 -0.012740629 -0.030420193 14 1 -0.000027299 0.000164079 0.000359489 15 1 0.000134386 -0.000043682 0.000101429 16 1 -0.000348025 0.000227447 -0.000236698 17 1 -0.000453577 0.000115473 0.000263482 18 1 -0.006185386 0.019811140 0.046114068 19 1 0.000002767 -0.000000302 0.000034665 20 1 -0.000761328 -0.000332979 0.000097707 21 1 0.000168151 -0.000114643 0.000024806 22 1 0.000138452 0.000044663 0.000151030 23 1 0.000040197 -0.000022737 -0.000223075 ------------------------------------------------------------------- Cartesian Forces: Max 0.046114068 RMS 0.008773887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025584678 RMS 0.006317705 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.05756 -0.00037 0.00461 0.00629 0.00992 Eigenvalues --- 0.01227 0.01294 0.01911 0.01969 0.02097 Eigenvalues --- 0.02390 0.03113 0.03453 0.03584 0.03644 Eigenvalues --- 0.04229 0.04542 0.04826 0.05195 0.05321 Eigenvalues --- 0.05914 0.06568 0.06647 0.07124 0.07399 Eigenvalues --- 0.08236 0.08313 0.08618 0.09945 0.10359 Eigenvalues --- 0.11270 0.12745 0.14350 0.14816 0.15735 Eigenvalues --- 0.15756 0.19789 0.22830 0.24897 0.24984 Eigenvalues --- 0.25473 0.26463 0.28350 0.28820 0.31270 Eigenvalues --- 0.33685 0.33859 0.34215 0.34729 0.35006 Eigenvalues --- 0.35020 0.35087 0.35091 0.35244 0.35643 Eigenvalues --- 0.35920 0.37849 0.39699 0.43032 0.45225 Eigenvalues --- 0.47485 1.00744 1.04278 RFO step: Lambda=-8.42688504D-02 EMin=-5.75569695D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.04196235 RMS(Int)= 0.00433604 Iteration 2 RMS(Cart)= 0.00705432 RMS(Int)= 0.00024738 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00024726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74130 0.00450 0.00000 0.02697 0.02708 2.76838 R2 2.79440 0.00100 0.00000 0.00687 0.00697 2.80138 R3 3.96843 -0.01935 0.00000 -0.25675 -0.25693 3.71149 R4 2.04644 -0.00004 0.00000 0.00013 0.00013 2.04656 R5 2.90387 -0.01238 0.00000 -0.01002 -0.01000 2.89387 R6 3.96842 -0.00470 0.00000 -0.07526 -0.07504 3.89338 R7 2.05283 -0.00006 0.00000 0.00014 0.00014 2.05297 R8 2.26973 0.00009 0.00000 -0.00085 -0.00085 2.26888 R9 2.64099 -0.00160 0.00000 -0.00312 -0.00329 2.63770 R10 2.28342 -0.01138 0.00000 -0.00379 -0.00379 2.27963 R11 2.63206 -0.00119 0.00000 0.00072 0.00050 2.63256 R12 2.70262 -0.00093 0.00000 0.01365 0.01352 2.71613 R13 2.92873 0.01546 0.00000 0.02003 0.01990 2.94863 R14 2.05666 0.00000 0.00000 0.00070 0.00070 2.05735 R15 2.58946 -0.00655 0.00000 -0.01677 -0.01707 2.57238 R16 2.05535 0.00001 0.00000 -0.00035 -0.00035 2.05500 R17 2.71203 -0.00551 0.00000 0.01368 0.01354 2.72557 R18 2.05527 -0.00003 0.00000 0.00030 0.00030 2.05558 R19 2.89113 0.00158 0.00000 0.01084 0.01119 2.90232 R20 2.05643 -0.00005 0.00000 0.00045 0.00045 2.05688 R21 2.92002 0.00224 0.00000 -0.00163 -0.00124 2.91879 R22 2.06968 0.00016 0.00000 0.00000 0.00000 2.06968 R23 2.07569 0.00002 0.00000 -0.00033 -0.00033 2.07535 R24 2.06118 0.00000 0.00000 0.00069 0.00069 2.06187 R25 2.01601 -0.00235 0.00000 -0.01011 -0.01011 2.00590 A1 1.89021 -0.00205 0.00000 -0.00626 -0.00649 1.88372 A2 1.85236 0.00212 0.00000 0.02495 0.02457 1.87692 A3 2.13792 0.00209 0.00000 -0.00612 -0.00634 2.13158 A4 1.77177 0.00480 0.00000 0.01805 0.01796 1.78973 A5 2.03153 -0.00098 0.00000 -0.01423 -0.01455 2.01698 A6 1.72145 -0.00496 0.00000 -0.00321 -0.00279 1.71866 A7 1.81363 -0.00084 0.00000 -0.00478 -0.00479 1.80883 A8 1.84540 -0.00060 0.00000 -0.01127 -0.01125 1.83415 A9 2.11488 0.00194 0.00000 0.00508 0.00520 2.12008 A10 1.93838 0.00481 0.00000 0.02455 0.02461 1.96299 A11 2.01450 -0.00479 0.00000 -0.01659 -0.01680 1.99770 A12 1.72827 0.00063 0.00000 0.00767 0.00770 1.73597 A13 2.27983 -0.00050 0.00000 -0.00232 -0.00244 2.27738 A14 1.88531 0.00080 0.00000 0.00168 0.00183 1.88714 A15 2.11745 -0.00022 0.00000 0.00014 0.00001 2.11746 A16 2.31734 -0.01254 0.00000 -0.01319 -0.01324 2.30410 A17 1.88929 0.00593 0.00000 0.00842 0.00851 1.89780 A18 2.07312 0.00675 0.00000 0.00438 0.00432 2.07744 A19 1.93315 -0.00338 0.00000 -0.00046 -0.00058 1.93257 A20 1.82064 -0.01448 0.00000 -0.03477 -0.03414 1.78650 A21 1.61237 0.01877 0.00000 0.04278 0.04228 1.65465 A22 1.77443 0.00189 0.00000 0.01459 0.01405 1.78848 A23 2.09883 -0.00375 0.00000 -0.01027 -0.01026 2.08857 A24 2.05173 -0.00012 0.00000 -0.00671 -0.00676 2.04497 A25 1.99175 0.00112 0.00000 0.00650 0.00627 1.99802 A26 2.04160 0.00400 0.00000 0.00180 0.00157 2.04317 A27 2.10870 -0.00173 0.00000 0.00059 0.00075 2.10945 A28 2.11690 -0.00222 0.00000 -0.00192 -0.00183 2.11507 A29 2.04407 -0.00032 0.00000 -0.01086 -0.01113 2.03294 A30 2.12100 0.00038 0.00000 0.00490 0.00505 2.12605 A31 2.10125 0.00003 0.00000 0.00452 0.00460 2.10585 A32 1.68540 -0.00922 0.00000 -0.00039 -0.00007 1.68533 A33 1.83933 0.01659 0.00000 0.05988 0.05983 1.89916 A34 1.77532 -0.00182 0.00000 -0.00056 -0.00049 1.77483 A35 2.02223 -0.00400 0.00000 -0.01974 -0.02030 2.00193 A36 2.05864 0.00130 0.00000 -0.00734 -0.00793 2.05071 A37 2.00954 -0.00078 0.00000 -0.01040 -0.01120 1.99834 A38 1.96255 0.00591 0.00000 0.00326 0.00316 1.96571 A39 1.93392 0.00487 0.00000 0.01236 0.01250 1.94642 A40 1.85094 -0.00858 0.00000 -0.01381 -0.01385 1.83709 A41 1.94333 -0.00697 0.00000 -0.00896 -0.00901 1.93432 A42 1.91710 0.00334 0.00000 0.00729 0.00737 1.92447 A43 1.85027 0.00114 0.00000 -0.00050 -0.00046 1.84981 A44 1.91984 -0.00910 0.00000 -0.01654 -0.01709 1.90274 A45 1.98232 0.00081 0.00000 0.00571 0.00600 1.98833 A46 1.56656 0.02556 0.00000 0.05812 0.05819 1.62475 A47 1.99854 0.00498 0.00000 0.00417 0.00419 2.00273 A48 1.94449 -0.00702 0.00000 -0.00809 -0.00782 1.93667 A49 2.00818 -0.01207 0.00000 -0.03369 -0.03434 1.97384 D1 0.14942 -0.00314 0.00000 0.00517 0.00509 0.15451 D2 2.19195 0.00162 0.00000 0.02583 0.02580 2.21774 D3 -2.15124 0.00302 0.00000 0.02987 0.02991 -2.12133 D4 -1.74135 -0.00867 0.00000 -0.02376 -0.02363 -1.76498 D5 0.30117 -0.00390 0.00000 -0.00310 -0.00292 0.29825 D6 2.24117 -0.00251 0.00000 0.00095 0.00119 2.24236 D7 2.59261 -0.00503 0.00000 -0.03605 -0.03603 2.55658 D8 -1.64805 -0.00026 0.00000 -0.01540 -0.01532 -1.66337 D9 0.29195 0.00114 0.00000 -0.01135 -0.01121 0.28074 D10 3.03379 -0.00081 0.00000 0.00284 0.00304 3.03682 D11 -0.14544 0.00195 0.00000 -0.01270 -0.01258 -0.15802 D12 -1.30384 0.00292 0.00000 0.03621 0.03596 -1.26788 D13 1.80012 0.00568 0.00000 0.02067 0.02035 1.82046 D14 0.54255 -0.00048 0.00000 0.03779 0.03765 0.58020 D15 -2.63668 0.00228 0.00000 0.02225 0.02203 -2.61465 D16 -1.26297 -0.00139 0.00000 -0.00839 -0.00861 -1.27158 D17 0.81663 -0.00446 0.00000 -0.01270 -0.01266 0.80397 D18 2.91918 0.00055 0.00000 -0.00040 -0.00012 2.91906 D19 3.04604 -0.00179 0.00000 -0.01737 -0.01792 3.02812 D20 -1.15754 -0.00487 0.00000 -0.02169 -0.02197 -1.17952 D21 0.94501 0.00014 0.00000 -0.00938 -0.00944 0.93557 D22 0.96331 -0.00056 0.00000 -0.00646 -0.00676 0.95656 D23 3.04291 -0.00363 0.00000 -0.01078 -0.01081 3.03211 D24 -1.13772 0.00137 0.00000 0.00153 0.00173 -1.13599 D25 2.94178 0.00550 0.00000 -0.00142 -0.00150 2.94028 D26 -0.10688 0.00305 0.00000 0.00332 0.00327 -0.10361 D27 0.96518 0.00454 0.00000 0.00345 0.00341 0.96858 D28 -2.08348 0.00209 0.00000 0.00819 0.00818 -2.07530 D29 -0.98367 0.00344 0.00000 -0.01252 -0.01226 -0.99593 D30 2.25086 0.00099 0.00000 -0.00779 -0.00749 2.24337 D31 0.72855 0.00678 0.00000 0.02163 0.02174 0.75029 D32 -1.40208 0.00762 0.00000 0.02571 0.02663 -1.37545 D33 2.87002 0.00155 0.00000 0.00631 0.00637 2.87639 D34 2.68502 0.00770 0.00000 0.02139 0.02132 2.70635 D35 0.55439 0.00854 0.00000 0.02547 0.02622 0.58061 D36 -1.45670 0.00246 0.00000 0.00608 0.00595 -1.45074 D37 -1.47238 0.00457 0.00000 0.01694 0.01695 -1.45544 D38 2.68017 0.00541 0.00000 0.02101 0.02184 2.70201 D39 0.66908 -0.00066 0.00000 0.00162 0.00157 0.67066 D40 0.07522 0.00042 0.00000 0.01594 0.01583 0.09105 D41 -3.09982 0.00286 0.00000 0.00207 0.00186 -3.09796 D42 0.01997 -0.00205 0.00000 -0.01148 -0.01140 0.00858 D43 -3.04382 -0.00290 0.00000 -0.00638 -0.00621 -3.05003 D44 -1.07665 -0.00598 0.00000 0.00285 0.00299 -1.07366 D45 1.87619 -0.00588 0.00000 0.00543 0.00565 1.88184 D46 0.69397 0.00609 0.00000 0.02857 0.02855 0.72253 D47 -2.63637 0.00619 0.00000 0.03115 0.03121 -2.60516 D48 -3.02491 0.00136 0.00000 0.01122 0.01115 -3.01375 D49 -0.07207 0.00146 0.00000 0.01380 0.01381 -0.05826 D50 1.33301 -0.01018 0.00000 -0.04756 -0.04736 1.28564 D51 -2.68424 -0.01058 0.00000 -0.05145 -0.05147 -2.73572 D52 -0.63510 -0.01133 0.00000 -0.05925 -0.05894 -0.69405 D53 -0.55377 -0.00396 0.00000 -0.03091 -0.03091 -0.58467 D54 1.71216 -0.00436 0.00000 -0.03481 -0.03501 1.67715 D55 -2.52188 -0.00511 0.00000 -0.04261 -0.04248 -2.56436 D56 -3.13662 0.00094 0.00000 -0.01025 -0.01008 3.13649 D57 -0.87068 0.00053 0.00000 -0.01414 -0.01419 -0.88488 D58 1.17846 -0.00022 0.00000 -0.02194 -0.02166 1.15680 D59 0.00096 0.00047 0.00000 0.01599 0.01628 0.01724 D60 2.94691 0.00103 0.00000 0.00818 0.00837 2.95528 D61 -2.95093 0.00030 0.00000 0.01311 0.01331 -2.93762 D62 -0.00499 0.00087 0.00000 0.00530 0.00540 0.00042 D63 1.15802 0.00778 0.00000 0.01644 0.01628 1.17430 D64 -0.77313 -0.00494 0.00000 -0.04634 -0.04608 -0.81921 D65 3.02568 0.00058 0.00000 0.01348 0.01345 3.03912 D66 -1.79025 0.00718 0.00000 0.02408 0.02401 -1.76624 D67 2.56178 -0.00554 0.00000 -0.03869 -0.03835 2.52343 D68 0.07740 -0.00002 0.00000 0.02113 0.02117 0.09858 D69 -0.99637 0.00820 0.00000 0.01422 0.01444 -0.98193 D70 1.19101 0.00724 0.00000 0.01445 0.01470 1.20570 D71 -3.09192 0.00625 0.00000 0.01233 0.01255 -3.07937 D72 0.84285 0.00517 0.00000 0.04015 0.03983 0.88269 D73 3.03023 0.00421 0.00000 0.04038 0.04009 3.07032 D74 -1.25270 0.00322 0.00000 0.03826 0.03795 -1.21475 D75 -2.93738 0.00064 0.00000 -0.01668 -0.01649 -2.95387 D76 -0.75001 -0.00032 0.00000 -0.01645 -0.01623 -0.76624 D77 1.25025 -0.00131 0.00000 -0.01856 -0.01838 1.23187 D78 -0.18675 0.00043 0.00000 -0.00110 -0.00095 -0.18769 D79 -2.44393 0.00318 0.00000 0.00214 0.00235 -2.44158 D80 1.52235 0.02290 0.00000 0.05517 0.05512 1.57747 D81 -2.36898 -0.00513 0.00000 -0.01302 -0.01291 -2.38189 D82 1.65703 -0.00238 0.00000 -0.00978 -0.00962 1.64741 D83 -0.65988 0.01734 0.00000 0.04325 0.04315 -0.61673 D84 1.87007 -0.00440 0.00000 -0.01153 -0.01144 1.85862 D85 -0.38711 -0.00165 0.00000 -0.00829 -0.00815 -0.39526 D86 -2.70402 0.01807 0.00000 0.04474 0.04462 -2.65940 Item Value Threshold Converged? Maximum Force 0.025561 0.000450 NO RMS Force 0.006296 0.000300 NO Maximum Displacement 0.248187 0.001800 NO RMS Displacement 0.043811 0.001200 NO Predicted change in Energy=-2.205716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299627 -0.839218 -0.877686 2 6 0 -0.222194 0.604083 -1.116443 3 6 0 -1.573872 -1.117508 -0.173104 4 8 0 -2.085711 -2.160636 0.129288 5 6 0 -1.401083 1.166117 -0.316794 6 8 0 -1.704969 2.292581 -0.010261 7 8 0 -2.142661 0.103159 0.193972 8 6 0 1.599064 1.178650 -0.343344 9 6 0 2.471175 0.131186 -0.799546 10 6 0 2.198963 -1.131907 -0.371190 11 6 0 1.045843 -1.287406 0.481091 12 6 0 0.951957 -0.268202 1.626174 13 6 0 1.114178 1.188745 1.139715 14 1 0 1.738373 2.166557 -0.779131 15 1 0 3.198466 0.314228 -1.587016 16 1 0 0.023881 -0.387683 2.195321 17 1 0 1.709712 1.825653 1.795590 18 1 0 0.173669 1.612535 0.889556 19 1 0 1.765423 -0.531937 2.315250 20 1 0 -0.013844 -1.563681 -1.630255 21 1 0 -0.125830 1.008572 -2.120104 22 1 0 2.695314 -2.001209 -0.796843 23 1 0 0.755225 -2.300349 0.753527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464964 0.000000 3 C 1.482425 2.383442 0.000000 4 O 2.439311 3.559242 1.200639 0.000000 5 C 2.355669 1.531372 2.294657 3.425637 0.000000 6 O 3.540562 2.504653 3.416491 4.471641 1.206329 7 O 2.330944 2.378299 1.395813 2.265434 1.393090 8 C 2.821762 2.060289 3.920312 4.995175 3.000290 9 C 2.936858 2.752870 4.279495 5.184630 4.037141 10 C 2.566156 3.071004 3.778059 4.434770 4.271323 11 C 1.964036 2.781684 2.705503 3.270004 3.555818 12 C 2.856893 3.108289 3.215360 3.879356 3.371823 13 C 3.190828 2.686628 3.777289 4.741160 2.906624 14 H 3.632883 2.529611 4.703544 5.845805 3.327284 15 H 3.751031 3.465021 5.179211 6.082201 4.847166 16 H 3.122805 3.465823 2.948711 3.444159 3.279563 17 H 4.276142 3.701950 4.829066 5.750852 3.817616 18 H 3.059126 2.279851 3.411200 4.463141 2.033326 19 H 3.814930 4.125249 4.205436 4.718296 4.453965 20 H 1.082995 2.237546 2.180836 2.782980 3.331878 21 H 2.233414 1.086385 3.226121 4.352559 2.214276 22 H 3.213476 3.924480 4.404081 4.872508 5.200276 23 H 2.430734 3.589966 2.771723 2.912062 4.220383 6 7 8 9 10 6 O 0.000000 7 O 2.242065 0.000000 8 C 3.502631 3.930126 0.000000 9 C 4.768100 4.719676 1.437316 0.000000 10 C 5.205581 4.549120 2.387326 1.361247 0.000000 11 C 4.541443 3.490368 2.658416 2.384115 1.442307 12 C 4.036680 3.430127 2.528068 2.889923 2.508082 13 C 3.238594 3.560888 1.560347 2.592413 2.974058 14 H 3.530390 4.501885 1.088705 2.163365 3.355358 15 H 5.517582 5.634190 2.202732 1.087458 2.137415 16 H 3.877799 2.990021 3.373339 3.902269 3.445552 17 H 3.890908 4.513639 2.237386 3.191516 3.698847 18 H 2.191213 2.850866 1.933921 3.213408 3.636381 19 H 5.042770 4.491802 3.165739 3.261867 2.786554 20 H 4.511656 3.261598 3.431907 3.120572 2.582283 21 H 2.931518 3.200364 2.482148 3.042714 3.611788 22 H 6.198213 5.368061 3.393955 2.144145 1.087764 23 H 5.266016 3.806270 3.744145 3.356916 2.171319 11 12 13 14 15 11 C 0.000000 12 C 1.535841 0.000000 13 C 2.563157 1.544555 0.000000 14 H 3.741339 3.511694 2.242255 0.000000 15 H 3.387636 3.963662 3.541765 2.493125 0.000000 16 H 2.189176 1.095230 2.188189 4.279134 4.987658 17 H 3.443801 2.233186 1.091094 2.597350 3.992846 18 H 3.055682 2.164604 1.061477 2.353669 4.119272 19 H 2.110134 1.098230 2.183289 4.105825 4.242321 20 H 2.378455 3.635295 4.064605 4.208248 3.721202 21 H 3.662042 4.101997 3.492349 2.571846 3.437621 22 H 2.205308 3.451611 4.052907 4.276251 2.497756 23 H 1.088455 2.220324 3.528705 4.823781 4.275930 16 17 18 19 20 16 H 0.000000 17 H 2.810812 0.000000 18 H 2.393393 1.796035 0.000000 19 H 1.751617 2.414826 3.027383 0.000000 20 H 4.002427 5.118071 4.058690 4.449415 0.000000 21 H 4.538153 4.401079 3.084238 5.061854 2.620874 22 H 4.323548 4.726204 4.718240 3.564910 2.868021 23 H 2.504381 4.361288 3.958203 2.566468 2.610855 21 22 23 21 H 0.000000 22 H 4.332281 0.000000 23 H 4.470231 2.501415 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314701 -0.823586 -0.873788 2 6 0 -0.221537 0.621178 -1.097613 3 6 0 -1.586252 -1.093949 -0.161296 4 8 0 -2.108308 -2.133979 0.134220 5 6 0 -1.386590 1.188825 -0.281816 6 8 0 -1.673975 2.315511 0.039464 7 8 0 -2.136837 0.129504 0.223821 8 6 0 1.613150 1.164992 -0.334082 9 6 0 2.468399 0.111986 -0.809060 10 6 0 2.184304 -1.152280 -0.392031 11 6 0 1.036630 -1.302958 0.468428 12 6 0 0.965016 -0.295221 1.625211 13 6 0 1.141025 1.164849 1.153124 14 1 0 1.760908 2.155814 -0.760366 15 1 0 3.191180 0.294699 -1.600747 16 1 0 0.040401 -0.409550 2.201011 17 1 0 1.749898 1.787249 1.810678 18 1 0 0.203716 1.602799 0.915667 19 1 0 1.780991 -0.576369 2.304364 20 1 0 -0.044254 -1.543242 -1.636567 21 1 0 -0.128719 1.035373 -2.097643 22 1 0 2.666287 -2.022891 -0.831302 23 1 0 0.735886 -2.315183 0.732410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315745 0.8636356 0.6571367 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 818.8457285125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.670840714 A.U. after 14 cycles Convg = 0.4411D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020776175 -0.009977749 0.021874020 2 6 0.017042387 0.008100885 0.010768096 3 6 -0.003678667 0.001224538 -0.000346025 4 8 0.000334369 -0.000162440 -0.000617278 5 6 0.003044398 0.000685046 -0.000028157 6 8 0.003847946 -0.004517938 -0.011955640 7 8 0.000314644 -0.001293192 0.000998202 8 6 -0.024754203 -0.002066649 -0.002293599 9 6 0.004265838 -0.002292308 -0.000934825 10 6 0.006811697 0.001146763 -0.001888806 11 6 -0.025437905 0.006995955 -0.018723403 12 6 0.001205763 -0.001362950 0.002664373 13 6 0.010032262 -0.014142092 -0.032636066 14 1 0.000036386 0.000213454 0.001146097 15 1 0.000825705 0.000811480 0.000718317 16 1 -0.000739281 -0.001064219 -0.001131341 17 1 0.001164812 -0.000863888 0.000038813 18 1 -0.012481846 0.018931447 0.033413235 19 1 -0.000208006 0.001106472 0.000389682 20 1 -0.003581317 0.000461177 -0.002430387 21 1 -0.000769516 -0.001688054 -0.000803137 22 1 0.000593720 0.000151396 0.000778939 23 1 0.001354638 -0.000397135 0.000998887 ------------------------------------------------------------------- Cartesian Forces: Max 0.033413235 RMS 0.009687920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023769768 RMS 0.004822118 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.92D-02 DEPred=-2.21D-02 R= 8.70D-01 SS= 1.41D+00 RLast= 3.70D-01 DXNew= 5.0454D-01 1.1093D+00 Trust test= 8.70D-01 RLast= 3.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08032474 RMS(Int)= 0.02347283 Iteration 2 RMS(Cart)= 0.03040976 RMS(Int)= 0.00524773 Iteration 3 RMS(Cart)= 0.00827068 RMS(Int)= 0.00147753 Iteration 4 RMS(Cart)= 0.00002045 RMS(Int)= 0.00147746 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00147746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76838 0.00503 0.05416 0.00000 0.05471 2.82309 R2 2.80138 0.00187 0.01394 0.00000 0.01454 2.81592 R3 3.71149 -0.02377 -0.51387 0.00000 -0.51460 3.19689 R4 2.04656 0.00044 0.00025 0.00000 0.00025 2.04681 R5 2.89387 -0.01262 -0.02000 0.00000 -0.01988 2.87399 R6 3.89338 -0.01717 -0.15009 0.00000 -0.14918 3.74421 R7 2.05297 0.00005 0.00029 0.00000 0.00029 2.05326 R8 2.26888 -0.00016 -0.00170 0.00000 -0.00170 2.26717 R9 2.63770 -0.00057 -0.00658 0.00000 -0.00756 2.63015 R10 2.27963 -0.00823 -0.00758 0.00000 -0.00758 2.27205 R11 2.63256 0.00114 0.00099 0.00000 -0.00027 2.63229 R12 2.71613 0.00388 0.02703 0.00000 0.02628 2.74241 R13 2.94863 0.00313 0.03979 0.00000 0.03897 2.98760 R14 2.05735 -0.00026 0.00139 0.00000 0.00139 2.05874 R15 2.57238 -0.00452 -0.03414 0.00000 -0.03594 2.53644 R16 2.05500 0.00017 -0.00070 0.00000 -0.00070 2.05430 R17 2.72557 0.00303 0.02707 0.00000 0.02625 2.75182 R18 2.05558 -0.00016 0.00060 0.00000 0.00060 2.05618 R19 2.90232 -0.00033 0.02237 0.00000 0.02439 2.92671 R20 2.05688 0.00026 0.00090 0.00000 0.00090 2.05778 R21 2.91879 0.00172 -0.00248 0.00000 -0.00016 2.91862 R22 2.06968 0.00016 0.00001 0.00000 0.00001 2.06969 R23 2.07535 -0.00018 -0.00066 0.00000 -0.00066 2.07469 R24 2.06187 0.00015 0.00137 0.00000 0.00137 2.06324 R25 2.00590 0.01074 -0.02022 0.00000 -0.02022 1.98569 A1 1.88372 -0.00164 -0.01298 0.00000 -0.01426 1.86947 A2 1.87692 0.00059 0.04913 0.00000 0.04690 1.92383 A3 2.13158 0.00013 -0.01268 0.00000 -0.01405 2.11753 A4 1.78973 0.00324 0.03592 0.00000 0.03533 1.82507 A5 2.01698 -0.00029 -0.02911 0.00000 -0.03102 1.98596 A6 1.71866 -0.00102 -0.00558 0.00000 -0.00307 1.71559 A7 1.80883 0.00011 -0.00959 0.00000 -0.00967 1.79916 A8 1.83415 0.00195 -0.02251 0.00000 -0.02267 1.81148 A9 2.12008 0.00000 0.01040 0.00000 0.01119 2.13127 A10 1.96299 0.00054 0.04922 0.00000 0.04961 2.01261 A11 1.99770 -0.00281 -0.03360 0.00000 -0.03483 1.96287 A12 1.73597 0.00076 0.01539 0.00000 0.01566 1.75163 A13 2.27738 -0.00036 -0.00488 0.00000 -0.00555 2.27183 A14 1.88714 -0.00071 0.00367 0.00000 0.00449 1.89163 A15 2.11746 0.00113 0.00001 0.00000 -0.00080 2.11666 A16 2.30410 -0.01045 -0.02647 0.00000 -0.02671 2.27740 A17 1.89780 0.00427 0.01702 0.00000 0.01755 1.91535 A18 2.07744 0.00640 0.00864 0.00000 0.00825 2.08568 A19 1.93257 -0.00188 -0.00116 0.00000 -0.00179 1.93079 A20 1.78650 -0.00632 -0.06828 0.00000 -0.06422 1.72227 A21 1.65465 0.00884 0.08455 0.00000 0.08109 1.73574 A22 1.78848 0.00193 0.02810 0.00000 0.02488 1.81336 A23 2.08857 -0.00192 -0.02052 0.00000 -0.02057 2.06800 A24 2.04497 -0.00115 -0.01352 0.00000 -0.01389 2.03108 A25 1.99802 0.00079 0.01255 0.00000 0.01133 2.00935 A26 2.04317 0.00200 0.00313 0.00000 0.00164 2.04481 A27 2.10945 -0.00130 0.00150 0.00000 0.00245 2.11190 A28 2.11507 -0.00070 -0.00366 0.00000 -0.00309 2.11198 A29 2.03294 -0.00169 -0.02226 0.00000 -0.02397 2.00896 A30 2.12605 0.00092 0.01009 0.00000 0.01104 2.13709 A31 2.10585 0.00078 0.00919 0.00000 0.00964 2.11548 A32 1.68533 -0.00256 -0.00013 0.00000 0.00193 1.68726 A33 1.89916 0.00782 0.11967 0.00000 0.11912 2.01828 A34 1.77483 0.00011 -0.00099 0.00000 -0.00071 1.77412 A35 2.00193 -0.00371 -0.04060 0.00000 -0.04382 1.95811 A36 2.05071 0.00087 -0.01586 0.00000 -0.01952 2.03119 A37 1.99834 -0.00085 -0.02239 0.00000 -0.02722 1.97113 A38 1.96571 0.00339 0.00632 0.00000 0.00561 1.97132 A39 1.94642 0.00272 0.02500 0.00000 0.02588 1.97229 A40 1.83709 -0.00514 -0.02769 0.00000 -0.02788 1.80921 A41 1.93432 -0.00411 -0.01802 0.00000 -0.01820 1.91612 A42 1.92447 0.00218 0.01473 0.00000 0.01513 1.93960 A43 1.84981 0.00085 -0.00092 0.00000 -0.00067 1.84913 A44 1.90274 -0.00464 -0.03418 0.00000 -0.03732 1.86543 A45 1.98833 -0.00079 0.01201 0.00000 0.01358 2.00191 A46 1.62475 0.01933 0.11638 0.00000 0.11670 1.74145 A47 2.00273 0.00240 0.00838 0.00000 0.00847 2.01120 A48 1.93667 -0.00492 -0.01563 0.00000 -0.01358 1.92309 A49 1.97384 -0.00885 -0.06867 0.00000 -0.07228 1.90157 D1 0.15451 -0.00117 0.01018 0.00000 0.00975 0.16427 D2 2.21774 0.00030 0.05159 0.00000 0.05140 2.26914 D3 -2.12133 0.00277 0.05981 0.00000 0.05998 -2.06136 D4 -1.76498 -0.00441 -0.04725 0.00000 -0.04646 -1.81144 D5 0.29825 -0.00294 -0.00584 0.00000 -0.00481 0.29344 D6 2.24236 -0.00047 0.00238 0.00000 0.00377 2.24613 D7 2.55658 -0.00361 -0.07206 0.00000 -0.07181 2.48477 D8 -1.66337 -0.00214 -0.03065 0.00000 -0.03017 -1.69354 D9 0.28074 0.00033 -0.02243 0.00000 -0.02159 0.25915 D10 3.03682 -0.00080 0.00607 0.00000 0.00719 3.04402 D11 -0.15802 0.00051 -0.02516 0.00000 -0.02447 -0.18249 D12 -1.26788 0.00069 0.07193 0.00000 0.07052 -1.19735 D13 1.82046 0.00200 0.04069 0.00000 0.03886 1.85932 D14 0.58020 0.00121 0.07530 0.00000 0.07441 0.65461 D15 -2.61465 0.00252 0.04407 0.00000 0.04275 -2.57189 D16 -1.27158 0.00108 -0.01722 0.00000 -0.01863 -1.29022 D17 0.80397 -0.00167 -0.02532 0.00000 -0.02505 0.77891 D18 2.91906 0.00092 -0.00025 0.00000 0.00148 2.92054 D19 3.02812 0.00125 -0.03585 0.00000 -0.03914 2.98898 D20 -1.17952 -0.00150 -0.04395 0.00000 -0.04556 -1.22507 D21 0.93557 0.00109 -0.01887 0.00000 -0.01902 0.91655 D22 0.95656 0.00096 -0.01351 0.00000 -0.01529 0.94127 D23 3.03211 -0.00179 -0.02161 0.00000 -0.02171 3.01040 D24 -1.13599 0.00080 0.00347 0.00000 0.00483 -1.13116 D25 2.94028 0.00483 -0.00300 0.00000 -0.00361 2.93667 D26 -0.10361 0.00150 0.00654 0.00000 0.00619 -0.09742 D27 0.96858 0.00225 0.00682 0.00000 0.00679 0.97538 D28 -2.07530 -0.00107 0.01636 0.00000 0.01659 -2.05871 D29 -0.99593 0.00271 -0.02452 0.00000 -0.02289 -1.01881 D30 2.24337 -0.00061 -0.01498 0.00000 -0.01309 2.23028 D31 0.75029 0.00442 0.04347 0.00000 0.04423 0.79452 D32 -1.37545 0.00519 0.05327 0.00000 0.05870 -1.31675 D33 2.87639 0.00142 0.01273 0.00000 0.01330 2.88969 D34 2.70635 0.00588 0.04265 0.00000 0.04225 2.74859 D35 0.58061 0.00664 0.05244 0.00000 0.05671 0.63732 D36 -1.45074 0.00287 0.01191 0.00000 0.01132 -1.43943 D37 -1.45544 0.00328 0.03389 0.00000 0.03402 -1.42142 D38 2.70201 0.00405 0.04369 0.00000 0.04849 2.75050 D39 0.67066 0.00028 0.00315 0.00000 0.00309 0.67375 D40 0.09105 0.00084 0.03166 0.00000 0.03095 0.12199 D41 -3.09796 0.00196 0.00372 0.00000 0.00245 -3.09550 D42 0.00858 -0.00141 -0.02279 0.00000 -0.02223 -0.01365 D43 -3.05003 -0.00315 -0.01242 0.00000 -0.01131 -3.06134 D44 -1.07366 -0.00132 0.00598 0.00000 0.00693 -1.06673 D45 1.88184 -0.00140 0.01130 0.00000 0.01269 1.89453 D46 0.72253 0.00464 0.05710 0.00000 0.05682 0.77934 D47 -2.60516 0.00456 0.06242 0.00000 0.06258 -2.54258 D48 -3.01375 0.00086 0.02230 0.00000 0.02198 -2.99177 D49 -0.05826 0.00078 0.02762 0.00000 0.02775 -0.03051 D50 1.28564 -0.00557 -0.09473 0.00000 -0.09347 1.19217 D51 -2.73572 -0.00693 -0.10295 0.00000 -0.10301 -2.83873 D52 -0.69405 -0.00701 -0.11789 0.00000 -0.11604 -0.81008 D53 -0.58467 -0.00310 -0.06181 0.00000 -0.06151 -0.64618 D54 1.67715 -0.00446 -0.07003 0.00000 -0.07105 1.60610 D55 -2.56436 -0.00454 -0.08497 0.00000 -0.08408 -2.64844 D56 3.13649 0.00117 -0.02017 0.00000 -0.01912 3.11736 D57 -0.88488 -0.00019 -0.02839 0.00000 -0.02866 -0.91354 D58 1.15680 -0.00027 -0.04333 0.00000 -0.04169 1.11510 D59 0.01724 0.00059 0.03256 0.00000 0.03416 0.05140 D60 2.95528 0.00071 0.01674 0.00000 0.01785 2.97312 D61 -2.93762 0.00073 0.02662 0.00000 0.02777 -2.90985 D62 0.00042 0.00085 0.01080 0.00000 0.01145 0.01187 D63 1.17430 0.00262 0.03256 0.00000 0.03172 1.20602 D64 -0.81921 -0.00372 -0.09215 0.00000 -0.09034 -0.90955 D65 3.03912 0.00151 0.02689 0.00000 0.02665 3.06577 D66 -1.76624 0.00248 0.04802 0.00000 0.04757 -1.71867 D67 2.52343 -0.00386 -0.07670 0.00000 -0.07449 2.44894 D68 0.09858 0.00137 0.04235 0.00000 0.04250 0.14108 D69 -0.98193 0.00531 0.02888 0.00000 0.02979 -0.95214 D70 1.20570 0.00461 0.02939 0.00000 0.03060 1.23630 D71 -3.07937 0.00405 0.02510 0.00000 0.02614 -3.05323 D72 0.88269 0.00495 0.07966 0.00000 0.07756 0.96024 D73 3.07032 0.00425 0.08018 0.00000 0.07836 -3.13450 D74 -1.21475 0.00369 0.07589 0.00000 0.07391 -1.14085 D75 -2.95387 0.00064 -0.03298 0.00000 -0.03171 -2.98558 D76 -0.76624 -0.00005 -0.03246 0.00000 -0.03090 -0.79714 D77 1.23187 -0.00061 -0.03675 0.00000 -0.03536 1.19651 D78 -0.18769 -0.00088 -0.00189 0.00000 -0.00095 -0.18865 D79 -2.44158 0.00229 0.00470 0.00000 0.00601 -2.43557 D80 1.57747 0.01717 0.11024 0.00000 0.11005 1.68752 D81 -2.38189 -0.00387 -0.02583 0.00000 -0.02522 -2.40711 D82 1.64741 -0.00070 -0.01923 0.00000 -0.01826 1.62915 D83 -0.61673 0.01419 0.08630 0.00000 0.08578 -0.53095 D84 1.85862 -0.00376 -0.02289 0.00000 -0.02245 1.83618 D85 -0.39526 -0.00059 -0.01630 0.00000 -0.01549 -0.41075 D86 -2.65940 0.01430 0.08924 0.00000 0.08856 -2.57084 Item Value Threshold Converged? Maximum Force 0.023770 0.000450 NO RMS Force 0.004822 0.000300 NO Maximum Displacement 0.485932 0.001800 NO RMS Displacement 0.085838 0.001200 NO Predicted change in Energy=-2.945725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202320 -0.861307 -0.791732 2 6 0 -0.167011 0.599526 -1.102367 3 6 0 -1.526806 -1.145695 -0.170995 4 8 0 -2.021861 -2.189692 0.152051 5 6 0 -1.414202 1.128701 -0.411368 6 8 0 -1.763276 2.257258 -0.187606 7 8 0 -2.148050 0.067038 0.112694 8 6 0 1.552713 1.205760 -0.327272 9 6 0 2.402700 0.136241 -0.816856 10 6 0 2.110896 -1.110822 -0.415290 11 6 0 0.922149 -1.229526 0.417360 12 6 0 0.952720 -0.257404 1.622628 13 6 0 1.158539 1.214858 1.203741 14 1 0 1.707674 2.188637 -0.770919 15 1 0 3.129801 0.315081 -1.604953 16 1 0 0.067520 -0.340612 2.262186 17 1 0 1.828948 1.791589 1.844055 18 1 0 0.232644 1.708419 1.146701 19 1 0 1.795790 -0.618816 2.225911 20 1 0 0.105636 -1.599849 -1.521721 21 1 0 -0.065565 0.971757 -2.118102 22 1 0 2.588455 -1.989151 -0.844708 23 1 0 0.624358 -2.239663 0.694330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493913 0.000000 3 C 1.490118 2.400478 0.000000 4 O 2.442552 3.576839 1.199737 0.000000 5 C 2.360819 1.520852 2.289833 3.420296 0.000000 6 O 3.539350 2.476474 3.411200 4.467393 1.202316 7 O 2.337878 2.384205 1.391814 2.260599 1.392947 8 C 2.751115 1.981348 3.877783 4.953426 2.969107 9 C 2.789599 2.626702 4.183481 5.091707 3.964611 10 C 2.356891 2.930226 3.646063 4.308772 4.176338 11 C 1.691721 2.615583 2.520034 3.107974 3.421486 12 C 2.743711 3.068179 3.186565 3.839852 3.414784 13 C 3.185013 2.730174 3.830560 4.776186 3.038914 14 H 3.598704 2.479833 4.683966 5.825038 3.316452 15 H 3.626052 3.347009 5.086659 5.991709 4.768080 16 H 3.109719 3.501298 3.018345 3.498182 3.391501 17 H 4.255735 3.753168 4.893787 5.791563 4.005544 18 H 3.248109 2.539227 3.602493 4.611659 2.340033 19 H 3.627315 4.051467 4.130667 4.619849 4.507007 20 H 1.083128 2.255537 2.166930 2.770500 3.314782 21 H 2.266735 1.086538 3.226462 4.356082 2.180916 22 H 3.010525 3.789489 4.254489 4.721096 5.092155 23 H 2.188982 3.451866 2.563798 2.701673 4.089520 6 7 8 9 10 6 O 0.000000 7 O 2.243946 0.000000 8 C 3.481513 3.896909 0.000000 9 C 4.716993 4.645231 1.451221 0.000000 10 C 5.138581 4.450252 2.384506 1.342226 0.000000 11 C 4.442427 3.346643 2.623492 2.362338 1.456199 12 C 4.120329 3.464092 2.510568 2.865044 2.494555 13 C 3.399919 3.666252 1.580967 2.606561 2.989487 14 H 3.520292 4.488715 1.089441 2.167372 3.342976 15 H 5.451892 5.555857 2.216526 1.087087 2.118175 16 H 4.012758 3.113719 3.361898 3.893707 3.455067 17 H 4.153140 4.667783 2.265869 3.185877 3.688919 18 H 2.462782 3.070994 2.041530 3.322114 3.730385 19 H 5.173376 4.526583 3.147525 3.193256 2.705052 20 H 4.488872 3.244831 3.375231 2.964345 2.341880 21 H 2.874291 3.183035 2.425006 2.912672 3.460302 22 H 6.115663 5.251572 3.398229 2.133675 1.088082 23 H 5.167292 3.653138 3.711665 3.330330 2.171482 11 12 13 14 15 11 C 0.000000 12 C 1.548749 0.000000 13 C 2.578621 1.544468 0.000000 14 H 3.703093 3.504588 2.269157 0.000000 15 H 3.368871 3.935060 3.547427 2.495650 0.000000 16 H 2.218996 1.095235 2.174883 4.276322 4.976170 17 H 3.461918 2.239459 1.091819 2.647724 3.970888 18 H 3.104654 2.146970 1.050780 2.466493 4.231608 19 H 2.099303 1.097878 2.193919 4.107377 4.162604 20 H 2.136322 3.522306 4.057009 4.181250 3.580427 21 H 3.499971 4.067038 3.548545 2.537730 3.302258 22 H 2.224055 3.429624 4.062816 4.270261 2.486064 23 H 1.088930 2.213348 3.532501 4.788566 4.253313 16 17 18 19 20 16 H 0.000000 17 H 2.797095 0.000000 18 H 2.338825 1.743963 0.000000 19 H 1.750894 2.440689 3.004022 0.000000 20 H 3.988118 5.079380 4.252205 4.226558 0.000000 21 H 4.574599 4.467661 3.360139 4.986484 2.645399 22 H 4.327307 4.701094 4.815348 3.454683 2.602747 23 H 2.524804 4.361639 3.993173 2.518956 2.364174 21 22 23 21 H 0.000000 22 H 4.175204 0.000000 23 H 4.324233 2.507802 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251608 -0.816657 -0.785994 2 6 0 -0.163207 0.652031 -1.044679 3 6 0 -1.569276 -1.069135 -0.137566 4 8 0 -2.098883 -2.103147 0.161941 5 6 0 -1.367368 1.206060 -0.298998 6 8 0 -1.662138 2.338930 -0.024631 7 8 0 -2.130658 0.156767 0.207632 8 6 0 1.601343 1.157614 -0.298699 9 6 0 2.391541 0.072944 -0.851076 10 6 0 2.058515 -1.175118 -0.486377 11 6 0 0.889266 -1.275649 0.375751 12 6 0 0.994156 -0.351151 1.613865 13 6 0 1.250342 1.125951 1.242487 14 1 0 1.785378 2.149103 -0.710964 15 1 0 3.103505 0.250883 -1.653075 16 1 0 0.124233 -0.421562 2.275541 17 1 0 1.961946 1.650332 1.883355 18 1 0 0.344903 1.659026 1.230284 19 1 0 1.837545 -0.769202 2.178901 20 1 0 0.004593 -1.539576 -1.550791 21 1 0 -0.074219 1.057316 -2.048865 22 1 0 2.486498 -2.055786 -0.960907 23 1 0 0.556829 -2.282266 0.624701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2349469 0.8864662 0.6714436 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 825.1520875735 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.696274150 A.U. after 14 cycles Convg = 0.4119D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014760671 -0.010092724 0.021278682 2 6 0.024422939 0.013798054 0.019037862 3 6 -0.011601696 0.002676552 -0.000540324 4 8 0.001454447 -0.000265016 -0.001197399 5 6 0.010121171 0.005724458 0.005668250 6 8 0.001287826 0.000021695 -0.007391939 7 8 -0.000802131 -0.002678310 -0.000824784 8 6 -0.044611477 0.000209512 0.000161003 9 6 0.014456199 0.000273666 -0.004032811 10 6 0.020208525 -0.004148697 -0.000388383 11 6 -0.026370336 0.004139433 -0.011052018 12 6 0.003083730 -0.003555696 0.005475398 13 6 0.017467534 -0.019691708 -0.036969220 14 1 0.000189918 0.000281055 0.002345969 15 1 0.002250634 0.002498412 0.001797702 16 1 -0.001888052 -0.003344531 -0.002413044 17 1 0.004973620 -0.003109374 -0.001284807 18 1 -0.023693767 0.018893550 0.014539605 19 1 -0.000555080 0.003341551 0.001535169 20 1 -0.010948893 0.001845584 -0.010025862 21 1 -0.001420829 -0.004830495 -0.002479706 22 1 0.001143157 0.000224047 0.001595246 23 1 0.006071889 -0.002211017 0.005165411 ------------------------------------------------------------------- Cartesian Forces: Max 0.044611477 RMS 0.011693793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030002483 RMS 0.005327691 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00480 0.00665 0.00973 0.01236 Eigenvalues --- 0.01301 0.01901 0.02018 0.02097 0.02394 Eigenvalues --- 0.02460 0.03091 0.03371 0.03816 0.03824 Eigenvalues --- 0.04491 0.04689 0.04971 0.05557 0.05798 Eigenvalues --- 0.06014 0.06524 0.06926 0.07222 0.07664 Eigenvalues --- 0.08054 0.08427 0.08934 0.09320 0.10542 Eigenvalues --- 0.11623 0.12605 0.15003 0.15745 0.15836 Eigenvalues --- 0.17146 0.19782 0.23425 0.24914 0.25179 Eigenvalues --- 0.25982 0.28097 0.28922 0.29782 0.33333 Eigenvalues --- 0.33859 0.34216 0.34654 0.34731 0.35007 Eigenvalues --- 0.35026 0.35087 0.35091 0.35244 0.35644 Eigenvalues --- 0.36203 0.39343 0.42967 0.45057 0.46174 Eigenvalues --- 0.50548 1.01731 1.04281 RFO step: Lambda=-3.10872253D-02 EMin= 5.65060641D-04 Quartic linear search produced a step of 0.26269. Iteration 1 RMS(Cart)= 0.08323371 RMS(Int)= 0.01653820 Iteration 2 RMS(Cart)= 0.02490483 RMS(Int)= 0.00130844 Iteration 3 RMS(Cart)= 0.00013023 RMS(Int)= 0.00130470 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00130470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82309 0.00559 0.01437 0.03403 0.04939 2.87248 R2 2.81592 0.00555 0.00382 0.01239 0.01635 2.83227 R3 3.19689 -0.00619 -0.13518 0.07728 -0.05732 3.13957 R4 2.04681 0.00238 0.00007 0.00638 0.00644 2.05326 R5 2.87399 -0.00805 -0.00522 -0.02718 -0.03235 2.84164 R6 3.74421 -0.03000 -0.03919 -0.36658 -0.40667 3.33754 R7 2.05326 0.00053 0.00008 0.00320 0.00328 2.05654 R8 2.26717 -0.00070 -0.00045 -0.00019 -0.00064 2.26654 R9 2.63015 0.00116 -0.00199 0.00479 0.00245 2.63259 R10 2.27205 -0.00172 -0.00199 -0.00785 -0.00984 2.26221 R11 2.63229 0.00484 -0.00007 -0.00047 -0.00100 2.63128 R12 2.74241 0.01196 0.00690 0.04103 0.04625 2.78866 R13 2.98760 -0.01756 0.01024 -0.01068 0.00135 2.98895 R14 2.05874 -0.00068 0.00037 -0.00193 -0.00157 2.05718 R15 2.53644 0.00550 -0.00944 -0.00354 -0.01459 2.52185 R16 2.05430 0.00061 -0.00018 0.00228 0.00210 2.05640 R17 2.75182 0.01777 0.00690 0.03480 0.04201 2.79383 R18 2.05618 -0.00030 0.00016 -0.00191 -0.00176 2.05442 R19 2.92671 -0.00430 0.00641 -0.01702 -0.01118 2.91553 R20 2.05778 0.00171 0.00024 0.00508 0.00532 2.06310 R21 2.91862 0.00000 -0.00004 0.00150 0.00285 2.92148 R22 2.06969 0.00037 0.00000 0.00118 0.00118 2.07087 R23 2.07469 -0.00068 -0.00017 -0.00098 -0.00115 2.07354 R24 2.06324 0.00066 0.00036 0.00183 0.00219 2.06543 R25 1.98569 0.02895 -0.00531 0.05133 0.04602 2.03171 A1 1.86947 -0.00104 -0.00375 -0.01477 -0.01957 1.84990 A2 1.92383 -0.00306 0.01232 -0.04182 -0.03054 1.89329 A3 2.11753 -0.00374 -0.00369 -0.01693 -0.01962 2.09791 A4 1.82507 0.00298 0.00928 0.06050 0.07122 1.89629 A5 1.98596 -0.00004 -0.00815 -0.00765 -0.01888 1.96708 A6 1.71559 0.00633 -0.00081 0.03586 0.03442 1.75001 A7 1.79916 0.00126 -0.00254 0.00499 0.00302 1.80218 A8 1.81148 0.00713 -0.00596 0.07581 0.06851 1.87999 A9 2.13127 -0.00369 0.00294 -0.03295 -0.03146 2.09982 A10 2.01261 -0.00556 0.01303 -0.02338 -0.01249 2.00011 A11 1.96287 0.00009 -0.00915 -0.03076 -0.04138 1.92149 A12 1.75163 0.00045 0.00411 0.01147 0.01773 1.76936 A13 2.27183 -0.00071 -0.00146 -0.00567 -0.00789 2.26395 A14 1.89163 -0.00256 0.00118 0.00644 0.00812 1.89975 A15 2.11666 0.00323 -0.00021 0.00328 0.00225 2.11891 A16 2.27740 -0.00562 -0.00702 -0.03517 -0.04391 2.23348 A17 1.91535 0.00118 0.00461 0.01207 0.01598 1.93133 A18 2.08568 0.00493 0.00217 0.03221 0.03267 2.11835 A19 1.93079 0.00080 -0.00047 -0.00391 -0.00389 1.92690 A20 1.72227 0.00932 -0.01687 0.03309 0.01856 1.74083 A21 1.73574 -0.00559 0.02130 0.06712 0.08772 1.82346 A22 1.81336 0.00062 0.00654 -0.00465 0.00125 1.81461 A23 2.06800 -0.00228 -0.00540 -0.05069 -0.05784 2.01016 A24 2.03108 -0.00243 -0.00365 -0.01715 -0.02240 2.00868 A25 2.00935 0.00196 0.00298 0.00845 0.00775 2.01710 A26 2.04481 -0.00087 0.00043 0.00322 0.00180 2.04661 A27 2.11190 -0.00131 0.00064 -0.01256 -0.01104 2.10086 A28 2.11198 0.00212 -0.00081 0.00995 0.01002 2.12201 A29 2.00896 -0.00429 -0.00630 -0.01207 -0.01845 1.99051 A30 2.13709 0.00169 0.00290 0.00380 0.00663 2.14372 A31 2.11548 0.00239 0.00253 0.01095 0.01354 2.12902 A32 1.68726 0.00890 0.00051 0.00028 0.00356 1.69082 A33 2.01828 -0.00794 0.03129 -0.00824 0.02088 2.03916 A34 1.77412 0.00596 -0.00019 0.06313 0.06300 1.83712 A35 1.95811 -0.00408 -0.01151 -0.03316 -0.04654 1.91157 A36 2.03119 -0.00020 -0.00513 0.00777 -0.00084 2.03034 A37 1.97113 -0.00098 -0.00715 -0.01735 -0.02569 1.94544 A38 1.97132 -0.00132 0.00147 -0.00064 -0.00172 1.96960 A39 1.97229 -0.00068 0.00680 0.00605 0.01337 1.98566 A40 1.80921 0.00085 -0.00732 -0.01345 -0.01958 1.78963 A41 1.91612 0.00105 -0.00478 -0.00654 -0.01009 1.90603 A42 1.93960 0.00011 0.00398 0.00830 0.01245 1.95205 A43 1.84913 0.00004 -0.00018 0.00700 0.00655 1.85568 A44 1.86543 0.00574 -0.00980 0.00587 -0.00467 1.86076 A45 2.00191 -0.00427 0.00357 -0.02665 -0.02347 1.97844 A46 1.74145 0.00638 0.03066 0.14958 0.18107 1.92252 A47 2.01120 -0.00302 0.00222 -0.01951 -0.01823 1.99297 A48 1.92309 -0.00197 -0.00357 -0.03163 -0.03979 1.88330 A49 1.90157 -0.00162 -0.01899 -0.05585 -0.07753 1.82404 D1 0.16427 0.00155 0.00256 -0.02335 -0.02105 0.14322 D2 2.26914 -0.00114 0.01350 -0.01572 -0.00336 2.26579 D3 -2.06136 0.00305 0.01576 0.04079 0.05550 -2.00586 D4 -1.81144 0.00011 -0.01220 -0.06590 -0.07898 -1.89042 D5 0.29344 -0.00258 -0.00126 -0.05827 -0.06128 0.23215 D6 2.24613 0.00161 0.00099 -0.00177 -0.00243 2.24370 D7 2.48477 -0.00338 -0.01886 -0.06829 -0.08740 2.39737 D8 -1.69354 -0.00607 -0.00793 -0.06067 -0.06970 -1.76325 D9 0.25915 -0.00188 -0.00567 -0.00416 -0.01085 0.24830 D10 3.04402 -0.00122 0.00189 -0.03202 -0.02921 3.01481 D11 -0.18249 -0.00155 -0.00643 0.02433 0.01884 -0.16365 D12 -1.19735 -0.00375 0.01852 -0.05734 -0.03941 -1.23677 D13 1.85932 -0.00408 0.01021 -0.00099 0.00864 1.86796 D14 0.65461 0.00518 0.01955 0.01362 0.03182 0.68643 D15 -2.57189 0.00485 0.01123 0.06997 0.07987 -2.49203 D16 -1.29022 0.00564 -0.00489 0.07166 0.06461 -1.22561 D17 0.77891 0.00313 -0.00658 0.02954 0.01996 0.79888 D18 2.92054 0.00171 0.00039 0.04785 0.04727 2.96781 D19 2.98898 0.00667 -0.01028 0.07605 0.06508 3.05407 D20 -1.22507 0.00416 -0.01197 0.03393 0.02044 -1.20463 D21 0.91655 0.00275 -0.00500 0.05224 0.04775 0.96430 D22 0.94127 0.00350 -0.00402 0.05303 0.04686 0.98813 D23 3.01040 0.00099 -0.00570 0.01092 0.00222 3.01262 D24 -1.13116 -0.00042 0.00127 0.02922 0.02953 -1.10163 D25 2.93667 0.00527 -0.00095 0.12012 0.11732 3.05399 D26 -0.09742 -0.00068 0.00163 0.01475 0.01602 -0.08140 D27 0.97538 -0.00151 0.00178 0.03710 0.03916 1.01454 D28 -2.05871 -0.00746 0.00436 -0.06827 -0.06214 -2.12085 D29 -1.01881 0.00155 -0.00601 0.05955 0.05270 -0.96611 D30 2.23028 -0.00440 -0.00344 -0.04582 -0.04860 2.18169 D31 0.79452 -0.00014 0.01162 0.03372 0.04690 0.84142 D32 -1.31675 0.00115 0.01542 0.05890 0.07521 -1.24154 D33 2.88969 0.00093 0.00349 0.02611 0.03009 2.91978 D34 2.74859 0.00317 0.01110 0.07521 0.08719 2.83578 D35 0.63732 0.00446 0.01490 0.10038 0.11550 0.75282 D36 -1.43943 0.00424 0.00297 0.06760 0.07038 -1.36905 D37 -1.42142 0.00081 0.00894 0.03383 0.04264 -1.37877 D38 2.75050 0.00210 0.01274 0.05901 0.07095 2.82145 D39 0.67375 0.00187 0.00081 0.02623 0.02583 0.69958 D40 0.12199 0.00149 0.00813 -0.01274 -0.00604 0.11595 D41 -3.09550 0.00100 0.00064 0.03709 0.03664 -3.05887 D42 -0.01365 -0.00060 -0.00584 -0.00096 -0.00580 -0.01945 D43 -3.06134 -0.00508 -0.00297 -0.08837 -0.09397 3.12788 D44 -1.06673 0.00440 0.00182 -0.01668 -0.01355 -1.08028 D45 1.89453 0.00427 0.00333 -0.01179 -0.00756 1.88697 D46 0.77934 0.00276 0.01493 0.06678 0.08046 0.85980 D47 -2.54258 0.00262 0.01644 0.07168 0.08645 -2.45613 D48 -2.99177 -0.00093 0.00577 -0.02467 -0.01777 -3.00954 D49 -0.03051 -0.00106 0.00729 -0.01977 -0.01178 -0.04229 D50 1.19217 0.00335 -0.02455 0.01413 -0.01172 1.18046 D51 -2.83873 0.00086 -0.02706 -0.02745 -0.05643 -2.89516 D52 -0.81008 0.00098 -0.03048 -0.01498 -0.04843 -0.85851 D53 -0.64618 -0.00353 -0.01616 -0.04954 -0.06404 -0.71022 D54 1.60610 -0.00602 -0.01866 -0.09111 -0.10875 1.49735 D55 -2.64844 -0.00590 -0.02209 -0.07865 -0.10074 -2.74918 D56 3.11736 0.00161 -0.00502 0.04940 0.04533 -3.12049 D57 -0.91354 -0.00087 -0.00753 0.00782 0.00062 -0.91292 D58 1.11510 -0.00076 -0.01095 0.02029 0.00862 1.12373 D59 0.05140 0.00000 0.00897 -0.02722 -0.01847 0.03293 D60 2.97312 -0.00078 0.00469 -0.01255 -0.00828 2.96484 D61 -2.90985 0.00051 0.00729 -0.02965 -0.02222 -2.93207 D62 0.01187 -0.00027 0.00301 -0.01498 -0.01203 -0.00017 D63 1.20602 -0.00805 0.00833 -0.04935 -0.04233 1.16370 D64 -0.90955 -0.00225 -0.02373 -0.02733 -0.05051 -0.96006 D65 3.06577 0.00366 0.00700 0.02539 0.03213 3.09790 D66 -1.71867 -0.00719 0.01250 -0.06289 -0.05152 -1.77019 D67 2.44894 -0.00140 -0.01957 -0.04086 -0.05970 2.38924 D68 0.14108 0.00451 0.01117 0.01186 0.02294 0.16402 D69 -0.95214 0.00114 0.00783 0.06896 0.07602 -0.87612 D70 1.23630 0.00093 0.00804 0.06451 0.07182 1.30812 D71 -3.05323 0.00116 0.00687 0.06779 0.07421 -2.97902 D72 0.96024 0.00491 0.02037 0.04264 0.06204 1.02228 D73 -3.13450 0.00471 0.02059 0.03819 0.05784 -3.07666 D74 -1.14085 0.00493 0.01941 0.04147 0.06023 -1.08062 D75 -2.98558 -0.00034 -0.00833 0.00457 -0.00335 -2.98893 D76 -0.79714 -0.00054 -0.00812 0.00012 -0.00755 -0.80469 D77 1.19651 -0.00031 -0.00929 0.00340 -0.00516 1.19136 D78 -0.18865 -0.00206 -0.00025 0.00093 0.00071 -0.18794 D79 -2.43557 0.00113 0.00158 0.04678 0.04880 -2.38678 D80 1.68752 0.00719 0.02891 0.16211 0.18942 1.87694 D81 -2.40711 -0.00099 -0.00663 -0.00139 -0.00765 -2.41477 D82 1.62915 0.00220 -0.00480 0.04446 0.04043 1.66958 D83 -0.53095 0.00826 0.02253 0.15979 0.18106 -0.34989 D84 1.83618 -0.00176 -0.00590 -0.01094 -0.01688 1.81930 D85 -0.41075 0.00144 -0.00407 0.03492 0.03121 -0.37954 D86 -2.57084 0.00750 0.02326 0.15024 0.17184 -2.39900 Item Value Threshold Converged? Maximum Force 0.030002 0.000450 NO RMS Force 0.005328 0.000300 NO Maximum Displacement 0.509989 0.001800 NO RMS Displacement 0.085812 0.001200 NO Predicted change in Energy=-2.611165D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196141 -0.893858 -0.744820 2 6 0 -0.094746 0.588202 -1.066963 3 6 0 -1.569043 -1.100713 -0.180312 4 8 0 -2.135319 -2.119059 0.104050 5 6 0 -1.351027 1.157956 -0.468344 6 8 0 -1.677122 2.307568 -0.396773 7 8 0 -2.156989 0.142825 0.040337 8 6 0 1.401441 1.193015 -0.349388 9 6 0 2.340968 0.157276 -0.820773 10 6 0 2.124288 -1.095215 -0.414309 11 6 0 0.921417 -1.254931 0.430295 12 6 0 1.003900 -0.291546 1.632551 13 6 0 1.122646 1.190109 1.207527 14 1 0 1.531714 2.174656 -0.801588 15 1 0 3.069408 0.386940 -1.595888 16 1 0 0.175050 -0.397932 2.341493 17 1 0 1.856537 1.762855 1.780213 18 1 0 0.183653 1.670221 1.416576 19 1 0 1.903564 -0.639649 2.155454 20 1 0 0.065026 -1.635340 -1.494859 21 1 0 0.012088 0.920132 -2.097858 22 1 0 2.655159 -1.949134 -0.827708 23 1 0 0.684980 -2.272046 0.748857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520052 0.000000 3 C 1.498773 2.410837 0.000000 4 O 2.445835 3.586707 1.199399 0.000000 5 C 2.370683 1.503731 2.287374 3.417832 0.000000 6 O 3.544512 2.430903 3.416858 4.478369 1.197108 7 O 2.352893 2.382713 1.393109 2.262884 1.392416 8 C 2.657757 1.766150 3.756801 4.866632 2.755260 9 C 2.747285 2.485762 4.157033 5.106285 3.841405 10 C 2.352482 2.860762 3.700740 4.411485 4.142163 11 C 1.661387 2.582926 2.568855 3.193241 3.434178 12 C 2.730342 3.044397 3.249808 3.940915 3.472823 13 C 3.145438 2.649083 3.797256 4.773111 2.988083 14 H 3.522000 2.287495 4.552881 5.718680 3.074886 15 H 3.609511 3.214365 5.072692 6.021545 4.626670 16 H 3.147865 3.558486 3.145673 3.647771 3.555965 17 H 4.200881 3.646057 4.876298 5.814954 3.963633 18 H 3.374963 2.723277 3.646926 4.632386 2.484066 19 H 3.589564 3.985578 4.210389 4.765447 4.550611 20 H 1.086537 2.269969 2.164265 2.762610 3.295670 21 H 2.272582 1.088272 3.203245 4.323938 2.137746 22 H 3.041445 3.749306 4.356928 4.883208 5.082586 23 H 2.215140 3.476520 2.704809 2.897113 4.170349 6 7 8 9 10 6 O 0.000000 7 O 2.259967 0.000000 8 C 3.274450 3.730577 0.000000 9 C 4.576962 4.579666 1.475693 0.000000 10 C 5.101956 4.479819 2.400566 1.334503 0.000000 11 C 4.486407 3.403289 2.613573 2.361064 1.478432 12 C 4.249874 3.565816 2.507996 2.829839 2.467952 13 C 3.414849 3.635264 1.581683 2.581677 2.975962 14 H 3.237000 4.294614 1.088612 2.173726 3.345622 15 H 5.258920 5.481976 2.232854 1.088198 2.118057 16 H 4.271811 3.320564 3.357974 3.872903 3.446762 17 H 4.186016 4.664768 2.251007 3.094783 3.613334 18 H 2.675244 3.115378 2.197581 3.456694 3.842634 19 H 5.293511 4.644790 3.144045 3.111967 2.619148 20 H 4.448303 3.233581 3.331321 2.974522 2.387443 21 H 2.769855 3.143403 2.249869 2.763436 3.370066 22 H 6.088832 5.318511 3.416680 2.129725 1.087153 23 H 5.278717 3.796102 3.704876 3.332813 2.193055 11 12 13 14 15 11 C 0.000000 12 C 1.542832 0.000000 13 C 2.573481 1.545978 0.000000 14 H 3.694870 3.505106 2.274470 0.000000 15 H 3.378613 3.892234 3.506295 2.488242 0.000000 16 H 2.223552 1.095859 2.169260 4.282254 4.949374 17 H 3.435659 2.229206 1.092979 2.634537 3.842169 18 H 3.173886 2.137283 1.075135 2.644233 4.364554 19 H 2.078305 1.097269 2.203727 4.099107 4.060252 20 H 2.141107 3.531000 4.050262 4.140999 3.623001 21 H 3.456781 4.045714 3.497398 2.358688 3.143799 22 H 2.251744 3.395162 4.042973 4.274162 2.493781 23 H 1.091745 2.192032 3.519723 4.784767 4.272415 16 17 18 19 20 16 H 0.000000 17 H 2.794894 0.000000 18 H 2.265569 1.714454 0.000000 19 H 1.755220 2.432086 2.973135 0.000000 20 H 4.032478 5.048103 4.406502 4.206710 0.000000 21 H 4.633754 4.376255 3.597681 4.909303 2.626185 22 H 4.312887 4.606291 4.923909 3.343486 2.693018 23 H 2.511736 4.326276 4.029720 2.475516 2.413296 21 22 23 21 H 0.000000 22 H 4.102657 0.000000 23 H 4.329730 2.543901 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240928 -0.833695 -0.753279 2 6 0 -0.130152 0.669161 -0.952548 3 6 0 -1.580588 -1.069111 -0.123825 4 8 0 -2.148434 -2.100084 0.106832 5 6 0 -1.336006 1.202682 -0.229721 6 8 0 -1.634345 2.346278 -0.039329 7 8 0 -2.129273 0.158840 0.239261 8 6 0 1.418742 1.187649 -0.280695 9 6 0 2.307066 0.183446 -0.897239 10 6 0 2.090929 -1.096416 -0.587178 11 6 0 0.938998 -1.311695 0.314193 12 6 0 1.113805 -0.457868 1.587280 13 6 0 1.235603 1.053289 1.284594 14 1 0 1.540504 2.202939 -0.654105 15 1 0 2.991175 0.469180 -1.693810 16 1 0 0.327887 -0.613602 2.334934 17 1 0 2.014287 1.563410 1.857333 18 1 0 0.320806 1.526850 1.592495 19 1 0 2.036689 -0.863060 2.020990 20 1 0 -0.040780 -1.510780 -1.579148 21 1 0 -0.079975 1.087966 -1.955753 22 1 0 2.578576 -1.918673 -1.104860 23 1 0 0.702423 -2.349165 0.558318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377524 0.8954887 0.6758738 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 827.9248765564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.723620417 A.U. after 14 cycles Convg = 0.4332D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013195771 -0.005192396 0.025035887 2 6 0.031106291 0.007075827 0.017789377 3 6 -0.007251383 -0.000385332 -0.002902215 4 8 0.001707951 0.001054581 0.000548517 5 6 0.001428763 0.005177393 -0.001755709 6 8 -0.003540379 0.004649603 0.001123551 7 8 0.000465523 0.000842096 0.001130139 8 6 -0.051569661 -0.004420731 -0.000511315 9 6 0.018148346 0.004886924 -0.005491988 10 6 0.012799856 -0.005964591 0.000286608 11 6 -0.020946995 0.001127796 -0.015905888 12 6 0.002786163 -0.002615871 0.007371216 13 6 0.009590252 -0.010912220 -0.021691809 14 1 0.003171965 0.002364262 0.004726223 15 1 0.002407728 0.002003647 0.003085263 16 1 -0.001749229 -0.004418938 -0.002672039 17 1 0.006906844 -0.004414305 -0.002218378 18 1 -0.010204874 0.009736719 -0.002683347 19 1 -0.000782838 0.004513477 0.003427542 20 1 -0.009328036 0.003075772 -0.007711973 21 1 -0.004378313 -0.006998519 -0.004263299 22 1 0.001700514 -0.000257945 0.002449258 23 1 0.004335742 -0.000927249 0.000834377 ------------------------------------------------------------------- Cartesian Forces: Max 0.051569661 RMS 0.010544845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026424226 RMS 0.004796987 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.73D-02 DEPred=-2.61D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 7.64D-01 DXNew= 8.4853D-01 2.2915D+00 Trust test= 1.05D+00 RLast= 7.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00490 0.00652 0.00944 0.01234 Eigenvalues --- 0.01328 0.01709 0.02072 0.02076 0.02145 Eigenvalues --- 0.02514 0.03121 0.03368 0.03823 0.03987 Eigenvalues --- 0.04475 0.04820 0.05006 0.05520 0.05794 Eigenvalues --- 0.05907 0.06296 0.06748 0.07034 0.07815 Eigenvalues --- 0.08219 0.08527 0.08948 0.09008 0.11010 Eigenvalues --- 0.11276 0.12099 0.15132 0.15759 0.15996 Eigenvalues --- 0.17278 0.19700 0.23203 0.24357 0.24996 Eigenvalues --- 0.25975 0.27138 0.28361 0.29655 0.33523 Eigenvalues --- 0.33858 0.34215 0.34724 0.35005 0.35022 Eigenvalues --- 0.35085 0.35090 0.35228 0.35400 0.35595 Eigenvalues --- 0.35739 0.38442 0.42078 0.43110 0.45307 Eigenvalues --- 0.48189 1.02202 1.04287 RFO step: Lambda=-2.39111367D-02 EMin= 1.31142703D-03 Quartic linear search produced a step of 0.73326. Iteration 1 RMS(Cart)= 0.08693307 RMS(Int)= 0.02158569 Iteration 2 RMS(Cart)= 0.03138400 RMS(Int)= 0.00350961 Iteration 3 RMS(Cart)= 0.00248593 RMS(Int)= 0.00314513 Iteration 4 RMS(Cart)= 0.00000555 RMS(Int)= 0.00314512 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00314512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87248 0.00167 0.03622 0.03500 0.07089 2.94337 R2 2.83227 0.00313 0.01199 0.03154 0.04501 2.87728 R3 3.13957 -0.01020 -0.04203 -0.39493 -0.43691 2.70266 R4 2.05326 0.00098 0.00472 0.00479 0.00951 2.06277 R5 2.84164 0.00459 -0.02372 -0.01965 -0.04472 2.79692 R6 3.33754 -0.02642 -0.29819 -0.01674 -0.31669 3.02085 R7 2.05654 0.00147 0.00240 0.00542 0.00782 2.06436 R8 2.26654 -0.00157 -0.00047 -0.00366 -0.00413 2.26240 R9 2.63259 0.00299 0.00179 0.00232 0.00466 2.63725 R10 2.26221 0.00550 -0.00722 -0.00174 -0.00896 2.25325 R11 2.63128 0.00227 -0.00074 0.00827 0.00637 2.63766 R12 2.78866 0.01233 0.03391 0.05031 0.08104 2.86969 R13 2.98895 -0.02228 0.00099 -0.08771 -0.08258 2.90637 R14 2.05718 0.00055 -0.00115 0.00277 0.00162 2.05880 R15 2.52185 0.00799 -0.01070 0.00166 -0.00866 2.51319 R16 2.05640 -0.00016 0.00154 -0.00111 0.00043 2.05682 R17 2.79383 0.01315 0.03081 0.07217 0.10653 2.90037 R18 2.05442 0.00010 -0.00129 0.00107 -0.00022 2.05420 R19 2.91553 -0.00054 -0.00820 0.01412 0.00303 2.91856 R20 2.06310 0.00017 0.00390 0.00139 0.00529 2.06839 R21 2.92148 -0.00017 0.00209 0.01415 0.01675 2.93822 R22 2.07087 0.00002 0.00087 0.00040 0.00126 2.07214 R23 2.07354 -0.00044 -0.00084 -0.00288 -0.00372 2.06981 R24 2.06543 0.00116 0.00161 0.00578 0.00739 2.07282 R25 2.03171 0.01274 0.03375 0.05730 0.09104 2.12275 A1 1.84990 -0.00035 -0.01435 -0.02967 -0.04854 1.80136 A2 1.89329 0.00070 -0.02239 0.04198 0.01760 1.91089 A3 2.09791 -0.00436 -0.01439 -0.05441 -0.07040 2.02751 A4 1.89629 -0.00026 0.05222 0.02610 0.08410 1.98039 A5 1.96708 0.00018 -0.01384 -0.02489 -0.05048 1.91660 A6 1.75001 0.00462 0.02524 0.05799 0.08238 1.83239 A7 1.80218 0.00174 0.00222 0.01522 0.02187 1.82405 A8 1.87999 0.00421 0.05024 -0.01296 0.03376 1.91375 A9 2.09982 -0.00466 -0.02307 -0.02694 -0.05604 2.04377 A10 2.00011 -0.00503 -0.00916 -0.05676 -0.06916 1.93096 A11 1.92149 -0.00006 -0.03034 -0.00335 -0.03457 1.88692 A12 1.76936 0.00316 0.01300 0.07604 0.09464 1.86399 A13 2.26395 -0.00024 -0.00578 -0.00986 -0.01716 2.24679 A14 1.89975 -0.00109 0.00595 0.00044 0.00751 1.90726 A15 2.11891 0.00131 0.00165 0.00651 0.00641 2.12532 A16 2.23348 0.00398 -0.03220 -0.00921 -0.04139 2.19209 A17 1.93133 -0.00285 0.01172 -0.00274 0.00550 1.93683 A18 2.11835 -0.00113 0.02396 0.01141 0.03541 2.15377 A19 1.92690 0.00225 -0.00285 0.00265 -0.00084 1.92606 A20 1.74083 0.01145 0.01361 0.05063 0.06360 1.80443 A21 1.82346 -0.00791 0.06432 -0.05811 0.00946 1.83292 A22 1.81461 0.00302 0.00091 0.07526 0.07693 1.89154 A23 2.01016 -0.00223 -0.04241 -0.02565 -0.07220 1.93796 A24 2.00868 -0.00273 -0.01643 -0.00996 -0.03158 1.97709 A25 2.01710 0.00037 0.00569 -0.01230 -0.01492 2.00218 A26 2.04661 -0.00300 0.00132 -0.01553 -0.02025 2.02636 A27 2.10086 0.00037 -0.00809 0.00131 -0.00411 2.09675 A28 2.12201 0.00251 0.00735 0.01619 0.02673 2.14874 A29 1.99051 -0.00312 -0.01353 -0.01509 -0.02850 1.96201 A30 2.14372 0.00130 0.00486 0.01158 0.01592 2.15964 A31 2.12902 0.00169 0.00993 0.00794 0.01789 2.14691 A32 1.69082 0.01025 0.00261 0.13057 0.13486 1.82568 A33 2.03916 -0.01078 0.01531 -0.00794 0.00869 2.04785 A34 1.83712 0.00434 0.04620 -0.00201 0.04476 1.88188 A35 1.91157 -0.00228 -0.03412 -0.05180 -0.09073 1.82085 A36 2.03034 -0.00193 -0.00062 -0.02365 -0.03681 1.99354 A37 1.94544 0.00084 -0.01883 -0.02584 -0.04805 1.89739 A38 1.96960 -0.00511 -0.00126 -0.03155 -0.03849 1.93111 A39 1.98566 -0.00246 0.00980 -0.01769 -0.00741 1.97825 A40 1.78963 0.00549 -0.01436 0.03543 0.02424 1.81386 A41 1.90603 0.00475 -0.00740 0.02159 0.01679 1.92282 A42 1.95205 -0.00152 0.00913 -0.00459 0.00491 1.95696 A43 1.85568 -0.00113 0.00480 -0.00166 0.00218 1.85786 A44 1.86076 0.00888 -0.00342 0.02284 0.01747 1.87823 A45 1.97844 -0.00309 -0.01721 -0.02831 -0.04616 1.93228 A46 1.92252 -0.00681 0.13277 0.00194 0.13590 2.05842 A47 1.99297 -0.00490 -0.01336 -0.01739 -0.03136 1.96161 A48 1.88330 0.00180 -0.02918 0.01987 -0.01980 1.86350 A49 1.82404 0.00368 -0.05685 0.00297 -0.05433 1.76971 D1 0.14322 0.00093 -0.01544 0.05166 0.03428 0.17749 D2 2.26579 -0.00197 -0.00246 -0.01192 -0.01803 2.24776 D3 -2.00586 0.00262 0.04069 0.06103 0.09682 -1.90904 D4 -1.89042 0.00107 -0.05791 0.01622 -0.04619 -1.93661 D5 0.23215 -0.00183 -0.04494 -0.04736 -0.09850 0.13366 D6 2.24370 0.00275 -0.00178 0.02559 0.01635 2.26005 D7 2.39737 -0.00283 -0.06409 -0.05906 -0.12170 2.27567 D8 -1.76325 -0.00573 -0.05111 -0.12264 -0.17401 -1.93725 D9 0.24830 -0.00114 -0.00796 -0.04970 -0.05916 0.18914 D10 3.01481 -0.00099 -0.02142 0.00847 -0.00999 3.00482 D11 -0.16365 -0.00180 0.01382 -0.08384 -0.06694 -0.23059 D12 -1.23677 -0.00048 -0.02890 0.05461 0.02467 -1.21210 D13 1.86796 -0.00130 0.00633 -0.03771 -0.03228 1.83568 D14 0.68643 0.00501 0.02333 0.12626 0.14587 0.83230 D15 -2.49203 0.00420 0.05856 0.03394 0.08893 -2.40310 D16 -1.22561 0.00485 0.04737 0.06017 0.10613 -1.11947 D17 0.79888 0.00442 0.01464 0.07700 0.08867 0.88755 D18 2.96781 0.00172 0.03466 0.03624 0.06755 3.03537 D19 3.05407 0.00503 0.04772 0.05937 0.10773 -3.12139 D20 -1.20463 0.00460 0.01499 0.07620 0.09027 -1.11436 D21 0.96430 0.00190 0.03501 0.03543 0.06915 1.03345 D22 0.98813 0.00269 0.03436 0.04931 0.08070 1.06882 D23 3.01262 0.00227 0.00163 0.06614 0.06323 3.07585 D24 -1.10163 -0.00044 0.02165 0.02538 0.04211 -1.05952 D25 3.05399 0.00193 0.08602 -0.10455 -0.01953 3.03446 D26 -0.08140 0.00049 0.01175 -0.00453 0.00742 -0.07397 D27 1.01454 -0.00175 0.02871 -0.07040 -0.03861 0.97593 D28 -2.12085 -0.00319 -0.04556 0.02962 -0.01166 -2.13251 D29 -0.96611 -0.00266 0.03864 -0.12944 -0.09341 -1.05952 D30 2.18169 -0.00410 -0.03563 -0.02942 -0.06646 2.11523 D31 0.84142 -0.00104 0.03439 0.01114 0.04234 0.88376 D32 -1.24154 -0.00040 0.05515 0.03905 0.09234 -1.14921 D33 2.91978 0.00137 0.02206 0.04479 0.06665 2.98642 D34 2.83578 0.00103 0.06393 -0.01008 0.05085 2.88663 D35 0.75282 0.00166 0.08469 0.01783 0.10085 0.85366 D36 -1.36905 0.00343 0.05161 0.02357 0.07516 -1.29389 D37 -1.37877 0.00054 0.03127 0.00672 0.03180 -1.34697 D38 2.82145 0.00118 0.05203 0.03463 0.08180 2.90325 D39 0.69958 0.00295 0.01894 0.04036 0.05611 0.75569 D40 0.11595 0.00234 -0.00443 0.08699 0.08128 0.19723 D41 -3.05887 0.00157 0.02687 0.00340 0.02845 -3.03042 D42 -0.01945 -0.00186 -0.00425 -0.05168 -0.05525 -0.07470 D43 3.12788 -0.00321 -0.06890 0.04076 -0.02869 3.09919 D44 -1.08028 0.00669 -0.00993 0.10221 0.09236 -0.98792 D45 1.88697 0.00619 -0.00554 0.11621 0.11047 1.99744 D46 0.85980 0.00320 0.05900 0.05406 0.10953 0.96934 D47 -2.45613 0.00270 0.06339 0.06806 0.12764 -2.32848 D48 -3.00954 -0.00230 -0.01303 -0.01016 -0.02176 -3.03130 D49 -0.04229 -0.00280 -0.00864 0.00384 -0.00365 -0.04594 D50 1.18046 0.00365 -0.00859 -0.02331 -0.03424 1.14621 D51 -2.89516 0.00193 -0.04138 -0.04797 -0.09183 -2.98699 D52 -0.85851 0.00007 -0.03551 -0.06071 -0.10248 -0.96099 D53 -0.71022 -0.00437 -0.04695 -0.03858 -0.08264 -0.79286 D54 1.49735 -0.00609 -0.07974 -0.06325 -0.14023 1.35712 D55 -2.74918 -0.00795 -0.07387 -0.07598 -0.15088 -2.90007 D56 -3.12049 0.00247 0.03324 0.02500 0.05821 -3.06228 D57 -0.91292 0.00075 0.00045 0.00034 0.00062 -0.91230 D58 1.12373 -0.00111 0.00632 -0.01240 -0.01003 1.11369 D59 0.03293 -0.00105 -0.01355 0.00006 -0.01479 0.01815 D60 2.96484 -0.00159 -0.00607 0.02371 0.01646 2.98130 D61 -2.93207 -0.00031 -0.01629 -0.01249 -0.03002 -2.96209 D62 -0.00017 -0.00084 -0.00882 0.01117 0.00122 0.00106 D63 1.16370 -0.00908 -0.03104 -0.01386 -0.04725 1.11645 D64 -0.96006 -0.00122 -0.03704 -0.05041 -0.08417 -1.04423 D65 3.09790 0.00125 0.02356 0.05142 0.07191 -3.11337 D66 -1.77019 -0.00851 -0.03778 -0.03782 -0.07802 -1.84821 D67 2.38924 -0.00065 -0.04378 -0.07437 -0.11494 2.27430 D68 0.16402 0.00182 0.01682 0.02747 0.04114 0.20516 D69 -0.87612 -0.00212 0.05574 -0.05749 -0.00228 -0.87839 D70 1.30812 -0.00191 0.05266 -0.06888 -0.01659 1.29154 D71 -2.97902 -0.00112 0.05442 -0.05798 -0.00315 -2.98216 D72 1.02228 0.00328 0.04549 0.06705 0.10901 1.13129 D73 -3.07666 0.00349 0.04241 0.05566 0.09470 -2.98196 D74 -1.08062 0.00429 0.04416 0.06655 0.10814 -0.97248 D75 -2.98893 -0.00048 -0.00245 -0.02732 -0.02935 -3.01828 D76 -0.80469 -0.00027 -0.00553 -0.03871 -0.04366 -0.84835 D77 1.19136 0.00052 -0.00378 -0.02782 -0.03022 1.16114 D78 -0.18794 -0.00028 0.00052 -0.02762 -0.02818 -0.21612 D79 -2.38678 0.00028 0.03578 0.00358 0.03874 -2.34804 D80 1.87694 -0.00264 0.13890 -0.00310 0.13265 2.00959 D81 -2.41477 0.00308 -0.00561 0.00269 -0.00262 -2.41739 D82 1.66958 0.00364 0.02965 0.03389 0.06430 1.73389 D83 -0.34989 0.00072 0.13276 0.02721 0.15821 -0.19168 D84 1.81930 0.00238 -0.01238 -0.00615 -0.01922 1.80008 D85 -0.37954 0.00294 0.02289 0.02504 0.04770 -0.33183 D86 -2.39900 0.00002 0.12600 0.01836 0.14161 -2.25739 Item Value Threshold Converged? Maximum Force 0.026424 0.000450 NO RMS Force 0.004797 0.000300 NO Maximum Displacement 0.347468 0.001800 NO RMS Displacement 0.090554 0.001200 NO Predicted change in Energy=-2.890970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156983 -0.945143 -0.642156 2 6 0 -0.042434 0.556258 -1.040511 3 6 0 -1.574159 -1.053089 -0.096038 4 8 0 -2.181958 -2.034572 0.221120 5 6 0 -1.254062 1.185146 -0.468620 6 8 0 -1.493250 2.353268 -0.463656 7 8 0 -2.085016 0.228174 0.116140 8 6 0 1.277352 1.184855 -0.393638 9 6 0 2.365698 0.203442 -0.791635 10 6 0 2.176880 -1.060546 -0.423705 11 6 0 0.850670 -1.261035 0.322355 12 6 0 0.963852 -0.340345 1.557182 13 6 0 1.031993 1.151460 1.124279 14 1 0 1.422817 2.181158 -0.809764 15 1 0 3.161047 0.513731 -1.466770 16 1 0 0.155766 -0.486640 2.283796 17 1 0 1.815145 1.705527 1.656111 18 1 0 0.103588 1.646035 1.518351 19 1 0 1.885806 -0.669946 2.048144 20 1 0 -0.014397 -1.668889 -1.446759 21 1 0 -0.011601 0.786973 -2.107836 22 1 0 2.796682 -1.886910 -0.762259 23 1 0 0.678013 -2.286582 0.663638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557567 0.000000 3 C 1.522591 2.414168 0.000000 4 O 2.456140 3.589105 1.197212 0.000000 5 C 2.402463 1.480068 2.291501 3.421011 0.000000 6 O 3.563284 2.380520 3.427092 4.494038 1.192369 7 O 2.380966 2.370152 1.395575 2.267254 1.395789 8 C 2.579916 1.598566 3.637041 4.765444 2.532524 9 C 2.775880 2.446532 4.193471 5.168709 3.764405 10 C 2.346903 2.814224 3.765331 4.512648 4.100794 11 C 1.430186 2.440818 2.469431 3.131364 3.322550 12 C 2.541483 2.926520 3.111693 3.814654 3.368997 13 C 2.988260 2.488971 3.625084 4.614756 2.786486 14 H 3.506797 2.200115 4.466724 5.641764 2.876473 15 H 3.717207 3.231996 5.172621 6.155528 4.576056 16 H 2.978125 3.489690 2.996183 3.480758 3.515434 17 H 4.024596 3.470330 4.708223 5.659008 3.768993 18 H 3.383768 2.785087 3.564597 4.522543 2.450242 19 H 3.389164 3.842067 4.088480 4.663359 4.431054 20 H 1.091570 2.262101 2.153256 2.759323 3.261754 21 H 2.273672 1.092412 3.142411 4.253892 2.095061 22 H 3.102497 3.755938 4.499262 5.076977 5.092375 23 H 2.049822 3.391888 2.677851 2.904955 4.131322 6 7 8 9 10 6 O 0.000000 7 O 2.280872 0.000000 8 C 3.007711 3.532793 0.000000 9 C 4.429538 4.542414 1.518575 0.000000 10 C 5.012542 4.485086 2.419066 1.329920 0.000000 11 C 4.378923 3.298260 2.584005 2.383480 1.534808 12 C 4.168536 3.419855 2.496041 2.788874 2.431880 13 C 3.216012 3.403607 1.537983 2.519571 2.932575 14 H 2.941575 4.120235 1.089468 2.191054 3.350567 15 H 5.104177 5.487106 2.269433 1.088424 2.129534 16 H 4.281685 3.198561 3.349702 3.849453 3.427073 17 H 3.982268 4.445822 2.182154 2.924180 3.479605 18 H 2.641671 2.960829 2.290439 3.540375 3.923736 19 H 5.183337 4.506294 3.126149 3.009560 2.519391 20 H 4.396731 3.213871 3.304774 3.098332 2.493675 21 H 2.711437 3.091501 2.181326 2.779289 3.322510 22 H 6.039188 5.392230 3.446735 2.134521 1.087038 23 H 5.245320 3.775987 3.678031 3.341604 2.220830 11 12 13 14 15 11 C 0.000000 12 C 1.544434 0.000000 13 C 2.548743 1.554841 0.000000 14 H 3.668479 3.488705 2.225656 0.000000 15 H 3.418860 3.834240 3.413665 2.496681 0.000000 16 H 2.220322 1.096527 2.189891 4.276994 4.909093 17 H 3.392581 2.218125 1.096888 2.541788 3.603362 18 H 3.231036 2.165010 1.123313 2.728891 4.420533 19 H 2.097437 1.095299 2.213604 4.063348 3.921983 20 H 2.011082 3.427194 3.957213 4.158631 3.853268 21 H 3.292974 3.956604 3.415920 2.384596 3.248281 22 H 2.314102 3.336306 3.988088 4.294059 2.528275 23 H 1.094546 2.160546 3.486778 4.763019 4.306489 16 17 18 19 20 16 H 0.000000 17 H 2.820128 0.000000 18 H 2.266480 1.718122 0.000000 19 H 1.755611 2.408642 2.969974 0.000000 20 H 3.917104 4.935758 4.449103 4.101586 0.000000 21 H 4.575646 4.283462 3.728336 4.795304 2.543283 22 H 4.267744 4.440443 4.993560 3.195163 2.901420 23 H 2.477386 4.267904 4.065215 2.447270 2.305374 21 22 23 21 H 0.000000 22 H 4.104471 0.000000 23 H 4.195638 2.584895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187835 -0.873860 -0.714192 2 6 0 -0.041009 0.664231 -0.911000 3 6 0 -1.598887 -1.020777 -0.161353 4 8 0 -2.226693 -2.021414 0.033337 5 6 0 -1.227393 1.239103 -0.238232 6 8 0 -1.436564 2.401335 -0.073282 7 8 0 -2.073584 0.232186 0.228999 8 6 0 1.304031 1.169820 -0.210529 9 6 0 2.360813 0.225314 -0.755683 10 6 0 2.145355 -1.071761 -0.556028 11 6 0 0.825887 -1.339207 0.180935 12 6 0 0.981205 -0.594692 1.525126 13 6 0 1.080876 0.939590 1.293660 14 1 0 1.468590 2.209137 -0.492810 15 1 0 3.153530 0.604433 -1.397971 16 1 0 0.180724 -0.817916 2.240509 17 1 0 1.885876 1.399214 1.880076 18 1 0 0.171471 1.398556 1.767121 19 1 0 1.901756 -1.008338 1.950757 20 1 0 -0.075963 -1.486707 -1.610534 21 1 0 -0.020433 1.034736 -1.938456 22 1 0 2.738657 -1.859680 -1.013004 23 1 0 0.632270 -2.396861 0.385657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2717095 0.9426845 0.6944440 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 840.2598247552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986026. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.730041173 A.U. after 14 cycles Convg = 0.5410D-08 -V/T = 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.049607886 0.026875329 -0.048521931 2 6 0.019063458 -0.006222664 -0.004009789 3 6 0.001999350 0.000708441 0.007201100 4 8 -0.001080533 0.001100628 -0.001557937 5 6 -0.005528789 0.000490732 -0.000207842 6 8 -0.012994066 0.010587115 0.003731284 7 8 -0.003297239 0.001647345 -0.004238127 8 6 -0.020806906 -0.009872492 -0.007316305 9 6 0.005311293 0.011336560 -0.006422142 10 6 -0.008061163 -0.007708024 -0.000811596 11 6 0.060248064 -0.025476707 0.048472630 12 6 0.001017715 0.001382510 0.008031937 13 6 0.000910647 0.003920892 0.024427916 14 1 0.000836440 0.002068597 0.003147128 15 1 0.002299573 0.001300109 0.004347700 16 1 -0.001913747 -0.002081424 -0.002429303 17 1 0.005053766 -0.005349786 -0.001182543 18 1 0.010651775 -0.002732037 -0.020310252 19 1 -0.001276625 0.004271289 0.003686875 20 1 -0.008875887 0.003908640 -0.008043264 21 1 -0.001960441 -0.007055315 -0.002818522 22 1 0.000937453 -0.000493559 0.003995683 23 1 0.007073749 -0.002606179 0.000827300 ------------------------------------------------------------------- Cartesian Forces: Max 0.060248064 RMS 0.015017908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077340828 RMS 0.007749465 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.42D-03 DEPred=-2.89D-02 R= 2.22D-01 Trust test= 2.22D-01 RLast= 9.83D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00489 0.00740 0.01034 0.01270 Eigenvalues --- 0.01343 0.01900 0.02054 0.02101 0.02495 Eigenvalues --- 0.03087 0.03343 0.03616 0.04226 0.04399 Eigenvalues --- 0.04744 0.04966 0.05046 0.05310 0.05793 Eigenvalues --- 0.06045 0.06176 0.06752 0.07708 0.07922 Eigenvalues --- 0.08226 0.08385 0.08844 0.09853 0.10369 Eigenvalues --- 0.11744 0.14741 0.15536 0.15792 0.16689 Eigenvalues --- 0.17555 0.19434 0.23419 0.24786 0.25113 Eigenvalues --- 0.25802 0.26834 0.28899 0.29891 0.32459 Eigenvalues --- 0.33690 0.33872 0.34218 0.34729 0.35001 Eigenvalues --- 0.35055 0.35081 0.35094 0.35139 0.35262 Eigenvalues --- 0.35700 0.37704 0.40589 0.43027 0.45244 Eigenvalues --- 0.47368 1.01881 1.04272 RFO step: Lambda=-3.62114974D-02 EMin= 2.80297584D-03 Quartic linear search produced a step of -0.37516. Iteration 1 RMS(Cart)= 0.05045018 RMS(Int)= 0.02022342 Iteration 2 RMS(Cart)= 0.02777719 RMS(Int)= 0.00270789 Iteration 3 RMS(Cart)= 0.00373825 RMS(Int)= 0.00134928 Iteration 4 RMS(Cart)= 0.00000520 RMS(Int)= 0.00134927 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94337 -0.00774 -0.02660 -0.00260 -0.03169 2.91168 R2 2.87728 0.00193 -0.01689 0.00876 -0.00870 2.86858 R3 2.70266 0.07734 0.16391 0.31485 0.47830 3.18096 R4 2.06277 0.00218 -0.00357 0.00659 0.00302 2.06579 R5 2.79692 0.02264 0.01678 0.02560 0.04292 2.83985 R6 3.02085 0.00718 0.11881 -0.36686 -0.24894 2.77191 R7 2.06436 0.00121 -0.00294 0.00998 0.00705 2.07141 R8 2.26240 -0.00076 0.00155 -0.00187 -0.00032 2.26209 R9 2.63725 -0.00014 -0.00175 0.01455 0.01252 2.64977 R10 2.25325 0.01299 0.00336 0.00165 0.00501 2.25826 R11 2.63766 -0.00130 -0.00239 -0.00499 -0.00701 2.63065 R12 2.86969 0.00308 -0.03040 0.05480 0.02582 2.89551 R13 2.90637 0.00361 0.03098 -0.05541 -0.02459 2.88177 R14 2.05880 0.00080 -0.00061 0.00276 0.00215 2.06095 R15 2.51319 0.01001 0.00325 0.02715 0.03062 2.54380 R16 2.05682 -0.00064 -0.00016 -0.00064 -0.00080 2.05602 R17 2.90037 -0.00594 -0.03997 0.02477 -0.01654 2.88382 R18 2.05420 -0.00034 0.00008 -0.00142 -0.00134 2.05287 R19 2.91856 0.00626 -0.00114 -0.00931 -0.00896 2.90960 R20 2.06839 0.00158 -0.00199 0.00202 0.00004 2.06843 R21 2.93822 0.00048 -0.00628 0.01275 0.00864 2.94687 R22 2.07214 0.00008 -0.00047 0.00063 0.00016 2.07230 R23 2.06981 -0.00071 0.00140 -0.00178 -0.00038 2.06943 R24 2.07282 0.00033 -0.00277 0.00546 0.00269 2.07551 R25 2.12275 -0.01713 -0.03416 0.03194 -0.00221 2.12054 A1 1.80136 0.00295 0.01821 -0.00394 0.01599 1.81735 A2 1.91089 -0.00507 -0.00660 -0.04412 -0.05186 1.85903 A3 2.02751 -0.00274 0.02641 -0.03689 -0.00913 2.01838 A4 1.98039 0.00175 -0.03155 0.04256 0.00948 1.98987 A5 1.91660 -0.00257 0.01894 -0.00528 0.01680 1.93340 A6 1.83239 0.00547 -0.03091 0.04764 0.01688 1.84927 A7 1.82405 -0.00164 -0.00820 0.01165 0.00094 1.82499 A8 1.91375 0.00196 -0.01267 0.06797 0.05452 1.96827 A9 2.04377 -0.00391 0.02102 -0.07843 -0.05553 1.98824 A10 1.93096 0.00221 0.02595 -0.03250 -0.00529 1.92567 A11 1.88692 -0.00089 0.01297 -0.03523 -0.02355 1.86338 A12 1.86399 0.00242 -0.03550 0.06131 0.02561 1.88960 A13 2.24679 0.00025 0.00644 -0.00122 0.00524 2.25202 A14 1.90726 0.00212 -0.00282 0.00697 0.00260 1.90987 A15 2.12532 -0.00208 -0.00241 -0.00192 -0.00431 2.12101 A16 2.19209 0.01445 0.01553 0.00242 0.01754 2.20963 A17 1.93683 -0.00392 -0.00206 -0.00735 -0.00871 1.92811 A18 2.15377 -0.01047 -0.01328 0.00533 -0.00837 2.14540 A19 1.92606 0.00137 0.00031 0.00106 0.00136 1.92742 A20 1.80443 0.00882 -0.02386 0.09822 0.07720 1.88163 A21 1.83292 0.00516 -0.00355 0.07376 0.06932 1.90224 A22 1.89154 -0.00555 -0.02886 0.01098 -0.01743 1.87411 A23 1.93796 -0.00669 0.02709 -0.08221 -0.05889 1.87907 A24 1.97709 -0.00008 0.01185 -0.04073 -0.02992 1.94718 A25 2.00218 -0.00019 0.00560 -0.03137 -0.02500 1.97718 A26 2.02636 0.00035 0.00760 -0.00975 0.00188 2.02824 A27 2.09675 -0.00117 0.00154 -0.00768 -0.00799 2.08876 A28 2.14874 0.00110 -0.01003 0.01895 0.00684 2.15557 A29 1.96201 -0.00038 0.01069 -0.01311 -0.00110 1.96091 A30 2.15964 0.00088 -0.00597 0.00978 0.00325 2.16288 A31 2.14691 -0.00005 -0.00671 0.00975 0.00212 2.14903 A32 1.82568 -0.00236 -0.05059 0.01628 -0.03456 1.79112 A33 2.04785 -0.00770 -0.00326 -0.07512 -0.07897 1.96888 A34 1.88188 0.00776 -0.01679 0.07113 0.05394 1.93582 A35 1.82085 0.00431 0.03404 -0.01925 0.01183 1.83268 A36 1.99354 -0.00225 0.01381 -0.00456 0.01331 2.00685 A37 1.89739 -0.00042 0.01803 0.00607 0.02694 1.92432 A38 1.93111 -0.00504 0.01444 -0.03171 -0.01408 1.91703 A39 1.97825 0.00008 0.00278 -0.00563 -0.00324 1.97501 A40 1.81386 0.00416 -0.00909 0.02609 0.01527 1.82914 A41 1.92282 0.00403 -0.00630 0.02522 0.01803 1.94086 A42 1.95696 -0.00228 -0.00184 -0.01295 -0.01558 1.94138 A43 1.85786 -0.00095 -0.00082 -0.00077 -0.00098 1.85689 A44 1.87823 0.00754 -0.00656 0.03915 0.03471 1.91294 A45 1.93228 0.00285 0.01732 -0.02405 -0.00667 1.92560 A46 2.05842 -0.01631 -0.05098 0.02805 -0.02460 2.03382 A47 1.96161 -0.00750 0.01176 -0.04637 -0.03530 1.92631 A48 1.86350 0.00729 0.00743 0.01264 0.02275 1.88624 A49 1.76971 0.00519 0.02038 -0.01605 0.00427 1.77398 D1 0.17749 -0.00332 -0.01286 -0.05448 -0.06654 0.11095 D2 2.24776 -0.00068 0.00676 -0.05281 -0.04422 2.20354 D3 -1.90904 0.00130 -0.03632 0.02771 -0.00777 -1.91680 D4 -1.93661 -0.00453 0.01733 -0.08046 -0.06107 -1.99768 D5 0.13366 -0.00189 0.03695 -0.07879 -0.03874 0.09491 D6 2.26005 0.00010 -0.00613 0.00174 -0.00229 2.25775 D7 2.27567 -0.00598 0.04566 -0.08442 -0.03937 2.23629 D8 -1.93725 -0.00334 0.06528 -0.08275 -0.01705 -1.95430 D9 0.18914 -0.00135 0.02219 -0.00223 0.01940 0.20854 D10 3.00482 -0.00062 0.00375 -0.01322 -0.00975 2.99506 D11 -0.23059 0.00283 0.02511 0.03368 0.05826 -0.17232 D12 -1.21210 -0.00400 -0.00926 -0.04726 -0.05741 -1.26951 D13 1.83568 -0.00055 0.01211 -0.00037 0.01060 1.84629 D14 0.83230 0.00225 -0.05473 0.03581 -0.01795 0.81435 D15 -2.40310 0.00570 -0.03336 0.08270 0.05007 -2.35303 D16 -1.11947 0.00217 -0.03982 0.09328 0.05221 -1.06726 D17 0.88755 0.00183 -0.03327 0.04091 0.00795 0.89550 D18 3.03537 0.00214 -0.02534 0.05368 0.02866 3.06402 D19 -3.12139 0.00073 -0.04042 0.10136 0.06005 -3.06134 D20 -1.11436 0.00039 -0.03387 0.04899 0.01579 -1.09858 D21 1.03345 0.00070 -0.02594 0.06176 0.03650 1.06995 D22 1.06882 -0.00068 -0.03027 0.05284 0.02218 1.09100 D23 3.07585 -0.00102 -0.02372 0.00047 -0.02208 3.05376 D24 -1.05952 -0.00071 -0.01580 0.01325 -0.00137 -1.06089 D25 3.03446 0.00345 0.00733 0.07306 0.07972 3.11418 D26 -0.07397 0.00206 -0.00278 0.05987 0.05640 -0.01758 D27 0.97593 0.00098 0.01449 0.00252 0.01733 0.99326 D28 -2.13251 -0.00041 0.00437 -0.01067 -0.00599 -2.13850 D29 -1.05952 -0.00264 0.03504 -0.03265 0.00318 -1.05634 D30 2.11523 -0.00403 0.02493 -0.04583 -0.02014 2.09509 D31 0.88376 -0.00135 -0.01589 0.02938 0.01803 0.90179 D32 -1.14921 0.00033 -0.03464 0.05007 0.01614 -1.13307 D33 2.98642 0.00058 -0.02500 0.03916 0.01562 3.00205 D34 2.88663 -0.00095 -0.01908 0.06443 0.04871 2.93534 D35 0.85366 0.00073 -0.03783 0.08511 0.04682 0.90048 D36 -1.29389 0.00098 -0.02820 0.07421 0.04630 -1.24759 D37 -1.34697 0.00058 -0.01193 0.04053 0.03246 -1.31451 D38 2.90325 0.00226 -0.03069 0.06121 0.03057 2.93382 D39 0.75569 0.00251 -0.02105 0.05031 0.03005 0.78574 D40 0.19723 -0.00232 -0.03049 0.00335 -0.02709 0.17015 D41 -3.03042 0.00097 -0.01067 0.04637 0.03547 -2.99495 D42 -0.07470 0.00011 0.02073 -0.04112 -0.01980 -0.09450 D43 3.09919 -0.00180 0.01076 -0.05391 -0.04269 3.05650 D44 -0.98792 -0.00585 -0.03465 -0.00762 -0.04134 -1.02927 D45 1.99744 -0.00384 -0.04144 0.00456 -0.03563 1.96181 D46 0.96934 0.00183 -0.04109 0.09340 0.05130 1.02064 D47 -2.32848 0.00383 -0.04789 0.10558 0.05701 -2.27147 D48 -3.03130 -0.00452 0.00816 -0.06027 -0.05160 -3.08291 D49 -0.04594 -0.00252 0.00137 -0.04810 -0.04589 -0.09183 D50 1.14621 0.00718 0.01285 0.03518 0.04859 1.19481 D51 -2.98699 0.00465 0.03445 -0.01153 0.02327 -2.96372 D52 -0.96099 0.00262 0.03845 -0.03229 0.00756 -0.95344 D53 -0.79286 -0.00277 0.03101 -0.08063 -0.04883 -0.84169 D54 1.35712 -0.00530 0.05261 -0.12734 -0.07414 1.28298 D55 -2.90007 -0.00733 0.05661 -0.14810 -0.08986 -2.98993 D56 -3.06228 0.00369 -0.02184 0.08085 0.05906 -3.00322 D57 -0.91230 0.00116 -0.00023 0.03414 0.03375 -0.87856 D58 1.11369 -0.00087 0.00376 0.01338 0.01803 1.13172 D59 0.01815 -0.00509 0.00555 -0.06335 -0.05713 -0.03898 D60 2.98130 -0.00238 -0.00617 -0.02380 -0.02889 2.95240 D61 -2.96209 -0.00694 0.01126 -0.07319 -0.06160 -3.02369 D62 0.00106 -0.00422 -0.00046 -0.03365 -0.03336 -0.03230 D63 1.11645 -0.00644 0.01772 -0.08994 -0.07067 1.04578 D64 -1.04423 0.00139 0.03158 -0.00281 0.02845 -1.01579 D65 -3.11337 0.00029 -0.02698 0.00476 -0.02045 -3.13382 D66 -1.84821 -0.00924 0.02927 -0.12918 -0.09878 -1.94699 D67 2.27430 -0.00141 0.04312 -0.04205 0.00034 2.27463 D68 0.20516 -0.00251 -0.01543 -0.03448 -0.04856 0.15660 D69 -0.87839 0.00082 0.00085 0.04302 0.04288 -0.83551 D70 1.29154 0.00228 0.00622 0.04743 0.05332 1.34485 D71 -2.98216 0.00366 0.00118 0.05931 0.05969 -2.92248 D72 1.13129 -0.00318 -0.04090 0.01052 -0.02970 1.10160 D73 -2.98196 -0.00172 -0.03553 0.01493 -0.01926 -3.00123 D74 -0.97248 -0.00033 -0.04057 0.02681 -0.01289 -0.98537 D75 -3.01828 -0.00361 0.01101 -0.00251 0.00794 -3.01034 D76 -0.84835 -0.00215 0.01638 0.00190 0.01837 -0.82997 D77 1.16114 -0.00077 0.01134 0.01378 0.02474 1.18588 D78 -0.21612 0.00644 0.01057 0.04345 0.05450 -0.16163 D79 -2.34804 0.00244 -0.01453 0.07612 0.06217 -2.28587 D80 2.00959 -0.00415 -0.04976 0.11009 0.06194 2.07153 D81 -2.41739 0.00705 0.00098 0.05535 0.05586 -2.36153 D82 1.73389 0.00305 -0.02412 0.08802 0.06353 1.79742 D83 -0.19168 -0.00354 -0.05935 0.12199 0.06330 -0.12837 D84 1.80008 0.00703 0.00721 0.04791 0.05529 1.85537 D85 -0.33183 0.00304 -0.01790 0.08058 0.06296 -0.26887 D86 -2.25739 -0.00356 -0.05313 0.11455 0.06273 -2.19466 Item Value Threshold Converged? Maximum Force 0.077341 0.000450 NO RMS Force 0.007749 0.000300 NO Maximum Displacement 0.303907 0.001800 NO RMS Displacement 0.076832 0.001200 NO Predicted change in Energy=-3.485935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238651 -0.928256 -0.697377 2 6 0 -0.035133 0.562217 -1.030733 3 6 0 -1.645282 -0.992347 -0.130315 4 8 0 -2.303895 -1.953166 0.145324 5 6 0 -1.259951 1.241853 -0.486427 6 8 0 -1.494575 2.413381 -0.509913 7 8 0 -2.121473 0.308984 0.084026 8 6 0 1.173655 1.121559 -0.416268 9 6 0 2.348575 0.205947 -0.775387 10 6 0 2.244026 -1.077272 -0.382368 11 6 0 0.964058 -1.340374 0.405857 12 6 0 1.029353 -0.377065 1.605202 13 6 0 1.015659 1.098292 1.100316 14 1 0 1.309744 2.125431 -0.820180 15 1 0 3.132467 0.569651 -1.436430 16 1 0 0.236207 -0.551449 2.342134 17 1 0 1.821361 1.672879 1.576741 18 1 0 0.102630 1.600340 1.516881 19 1 0 1.973798 -0.616395 2.105180 20 1 0 -0.126844 -1.620224 -1.536246 21 1 0 -0.005384 0.777258 -2.105163 22 1 0 2.912273 -1.868292 -0.710766 23 1 0 0.838833 -2.370623 0.753681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540797 0.000000 3 C 1.517986 2.412468 0.000000 4 O 2.454754 3.585741 1.197046 0.000000 5 C 2.407681 1.502782 2.294983 3.420098 0.000000 6 O 3.574776 2.414132 3.430130 4.488993 1.195022 7 O 2.384612 2.378998 1.402199 2.270320 1.392078 8 C 2.505069 1.466834 3.535078 4.675753 2.437587 9 C 2.825993 2.423674 4.219351 5.211041 3.765377 10 C 2.507014 2.881470 3.898393 4.661462 4.203216 11 C 1.683294 2.584962 2.686496 3.335103 3.522824 12 C 2.685799 2.993917 3.247193 3.965587 3.498102 13 C 2.985279 2.435757 3.600810 4.608995 2.777906 14 H 3.426019 2.072840 4.350705 5.534034 2.737779 15 H 3.762228 3.193483 5.193521 6.198433 4.543974 16 H 3.099372 3.562318 3.138056 3.639080 3.668130 17 H 4.022582 3.388077 4.694154 5.675816 3.733220 18 H 3.378345 2.754455 3.534188 4.505545 2.449160 19 H 3.584204 3.906262 4.270424 4.891487 4.541657 20 H 1.093170 2.242097 2.162527 2.770934 3.252312 21 H 2.223747 1.096141 3.117819 4.219366 2.100022 22 H 3.288186 3.833661 4.677127 5.286634 5.208722 23 H 2.312351 3.542528 2.975218 3.228174 4.358067 6 7 8 9 10 6 O 0.000000 7 O 2.274698 0.000000 8 C 2.965977 3.430517 0.000000 9 C 4.439937 4.553081 1.532237 0.000000 10 C 5.116450 4.604000 2.445752 1.346123 0.000000 11 C 4.579759 3.513469 2.604024 2.388166 1.526053 12 C 4.316307 3.565438 2.520523 2.783425 2.432315 13 C 3.259381 3.390789 1.524969 2.468037 2.905222 14 H 2.836086 3.986266 1.090606 2.183024 3.364798 15 H 5.066289 5.475730 2.276462 1.088000 2.147727 16 H 4.463182 3.376101 3.359545 3.841183 3.425016 17 H 3.987216 4.431066 2.166924 2.821764 3.402953 18 H 2.705548 2.944030 2.261281 3.499014 3.919482 19 H 5.296023 4.659682 3.165188 3.019002 2.544273 20 H 4.381097 3.213358 3.234660 3.168833 2.692073 21 H 2.727528 3.080530 2.088311 2.763299 3.386318 22 H 6.147631 5.541735 3.471129 2.150441 1.086330 23 H 5.470663 4.048722 3.698138 3.355009 2.222146 11 12 13 14 15 11 C 0.000000 12 C 1.539694 0.000000 13 C 2.536145 1.559415 0.000000 14 H 3.692488 3.496224 2.197681 0.000000 15 H 3.426983 3.817183 3.345955 2.474375 0.000000 16 H 2.213897 1.096612 2.207103 4.279999 4.891087 17 H 3.344493 2.197807 1.098311 2.492345 3.466311 18 H 3.259484 2.185577 1.122141 2.682293 4.354800 19 H 2.105094 1.095095 2.206340 4.064026 3.910527 20 H 2.245027 3.570844 3.955641 4.075103 3.927929 21 H 3.424822 4.021187 3.379450 2.279981 3.215029 22 H 2.306748 3.336594 3.959518 4.304636 2.553162 23 H 1.094566 2.176157 3.490673 4.786783 4.324645 16 17 18 19 20 16 H 0.000000 17 H 2.836578 0.000000 18 H 2.308481 1.721302 0.000000 19 H 1.754875 2.354414 2.959946 0.000000 20 H 4.039296 4.932617 4.443678 4.322077 0.000000 21 H 4.647825 4.206607 3.715957 4.856585 2.467050 22 H 4.267974 4.354615 4.988780 3.221418 3.158985 23 H 2.489124 4.241780 4.110112 2.488375 2.596035 21 22 23 21 H 0.000000 22 H 4.178037 0.000000 23 H 4.335302 2.587682 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198531 -0.863817 -0.770812 2 6 0 -0.105911 0.670554 -0.876562 3 6 0 -1.564154 -1.111027 -0.155798 4 8 0 -2.145990 -2.145955 -0.003125 5 6 0 -1.337191 1.172613 -0.176389 6 8 0 -1.644069 2.314889 -0.005779 7 8 0 -2.106213 0.106168 0.280976 8 6 0 1.099268 1.211899 -0.239311 9 6 0 2.305781 0.445473 -0.791277 10 6 0 2.302477 -0.886831 -0.598922 11 6 0 1.087811 -1.355228 0.197338 12 6 0 1.161935 -0.584152 1.527978 13 6 0 1.029295 0.946459 1.260747 14 1 0 1.150490 2.272658 -0.487483 15 1 0 3.027158 0.959263 -1.423241 16 1 0 0.424049 -0.923530 2.264799 17 1 0 1.824030 1.495986 1.782959 18 1 0 0.112344 1.314548 1.792643 19 1 0 2.146107 -0.831006 1.939928 20 1 0 -0.092336 -1.410162 -1.711688 21 1 0 -0.150395 1.048659 -1.904465 22 1 0 2.998199 -1.570220 -1.077528 23 1 0 1.045848 -2.432675 0.385548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2675147 0.9083871 0.6763704 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 833.0468702599 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986026. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.735806475 A.U. after 14 cycles Convg = 0.3915D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019969792 -0.003609779 0.025201889 2 6 -0.032238907 -0.024288536 -0.026540207 3 6 0.005552578 -0.001699527 0.002783645 4 8 -0.000927277 0.001226926 0.000780768 5 6 -0.008109960 -0.001669222 -0.002032826 6 8 -0.006684714 0.004972598 0.002685925 7 8 -0.000223647 0.000096169 -0.003381324 8 6 0.041723582 0.011801890 0.011844716 9 6 -0.000567182 -0.003223425 -0.006957098 10 6 -0.013864645 0.009474398 -0.006324249 11 6 -0.011011800 0.003087172 -0.021505096 12 6 -0.003164872 0.002211061 0.001452983 13 6 -0.000181321 0.007885139 0.035395503 14 1 0.003638084 0.003820030 0.005293013 15 1 0.001858660 0.000024382 0.003085943 16 1 -0.002021418 -0.000755213 -0.002910197 17 1 0.002748065 -0.003608498 -0.002775934 18 1 0.008535940 -0.005261374 -0.016580390 19 1 -0.000846228 0.002648412 0.002714327 20 1 -0.002484912 0.001770966 0.001004026 21 1 -0.002624909 -0.005355316 -0.002109551 22 1 0.001941444 0.000043261 0.004398067 23 1 -0.001016355 0.000408486 -0.005523934 ------------------------------------------------------------------- Cartesian Forces: Max 0.041723582 RMS 0.011111220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049868668 RMS 0.005893654 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.77D-03 DEPred=-3.49D-02 R= 1.65D-01 Trust test= 1.65D-01 RLast= 7.12D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.00681 0.00750 0.01063 0.01289 Eigenvalues --- 0.01373 0.01887 0.02059 0.02096 0.02506 Eigenvalues --- 0.03057 0.03322 0.03563 0.04252 0.04393 Eigenvalues --- 0.04718 0.05017 0.05081 0.05370 0.05762 Eigenvalues --- 0.05843 0.06197 0.06613 0.07671 0.07742 Eigenvalues --- 0.08117 0.08497 0.09105 0.10327 0.10646 Eigenvalues --- 0.11161 0.15358 0.15815 0.16123 0.17024 Eigenvalues --- 0.19405 0.21334 0.22804 0.23999 0.25057 Eigenvalues --- 0.25907 0.26698 0.28246 0.29771 0.32279 Eigenvalues --- 0.33703 0.33867 0.34218 0.34732 0.35006 Eigenvalues --- 0.35036 0.35085 0.35091 0.35183 0.35273 Eigenvalues --- 0.35700 0.37357 0.39417 0.43098 0.45287 Eigenvalues --- 0.47471 1.01411 1.04269 RFO step: Lambda=-3.76856084D-02 EMin= 4.39837963D-03 Quartic linear search produced a step of -0.46089. Iteration 1 RMS(Cart)= 0.07484347 RMS(Int)= 0.03578507 Iteration 2 RMS(Cart)= 0.03224499 RMS(Int)= 0.01566281 Iteration 3 RMS(Cart)= 0.02531043 RMS(Int)= 0.00129961 Iteration 4 RMS(Cart)= 0.00012619 RMS(Int)= 0.00129593 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00129593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91168 -0.00382 0.01461 -0.08618 -0.06998 2.84170 R2 2.86858 -0.00155 0.00401 -0.01101 -0.00648 2.86209 R3 3.18096 -0.02416 -0.22045 0.29103 0.07143 3.25240 R4 2.06579 -0.00215 -0.00139 -0.00162 -0.00301 2.06278 R5 2.83985 0.01291 -0.01978 0.07483 0.05469 2.89454 R6 2.77191 0.04987 0.11473 0.56649 0.68064 3.45256 R7 2.07141 0.00094 -0.00325 -0.00179 -0.00504 2.06636 R8 2.26209 -0.00029 0.00015 0.00101 0.00116 2.26325 R9 2.64977 -0.00179 -0.00577 -0.00805 -0.01382 2.63595 R10 2.25826 0.00614 -0.00231 0.02036 0.01805 2.27632 R11 2.63065 -0.00286 0.00323 0.00143 0.00414 2.63478 R12 2.89551 -0.00466 -0.01190 -0.05862 -0.07231 2.82319 R13 2.88177 0.00946 0.01133 0.01990 0.03398 2.91576 R14 2.06095 0.00201 -0.00099 0.00315 0.00216 2.06310 R15 2.54380 -0.00624 -0.01411 0.03752 0.02231 2.56611 R16 2.05602 -0.00053 0.00037 -0.00254 -0.00218 2.05385 R17 2.88382 -0.00397 0.00762 -0.05823 -0.04974 2.83408 R18 2.05287 -0.00017 0.00062 -0.00004 0.00058 2.05344 R19 2.90960 0.00767 0.00413 0.02524 0.02688 2.93648 R20 2.06843 -0.00202 -0.00002 -0.00177 -0.00179 2.06664 R21 2.94687 -0.00373 -0.00398 -0.00437 -0.00822 2.93864 R22 2.07230 -0.00038 -0.00007 -0.00067 -0.00074 2.07155 R23 2.06943 -0.00007 0.00018 -0.00127 -0.00109 2.06834 R24 2.07551 -0.00107 -0.00124 -0.00448 -0.00572 2.06979 R25 2.12054 -0.01546 0.00102 -0.05438 -0.05336 2.06718 A1 1.81735 -0.00049 -0.00737 0.02857 0.01998 1.83732 A2 1.85903 0.00726 0.02390 0.02138 0.04604 1.90506 A3 2.01838 -0.00206 0.00421 -0.02409 -0.01891 1.99946 A4 1.98987 -0.00185 -0.00437 -0.04328 -0.04667 1.94320 A5 1.93340 -0.00025 -0.00774 -0.01396 -0.02178 1.91162 A6 1.84927 -0.00241 -0.00778 0.02856 0.01925 1.86852 A7 1.82499 0.00015 -0.00043 -0.00395 -0.00432 1.82067 A8 1.96827 -0.00979 -0.02513 -0.06247 -0.08741 1.88086 A9 1.98824 0.00021 0.02560 0.00661 0.03053 2.01877 A10 1.92567 0.00640 0.00244 0.01462 0.01386 1.93953 A11 1.86338 -0.00185 0.01085 0.04414 0.05478 1.91815 A12 1.88960 0.00538 -0.01180 0.00749 -0.00389 1.88571 A13 2.25202 0.00039 -0.00241 0.00912 0.00663 2.25865 A14 1.90987 0.00297 -0.00120 -0.00279 -0.00306 1.90680 A15 2.12101 -0.00329 0.00199 -0.00613 -0.00428 2.11673 A16 2.20963 0.00888 -0.00808 0.07552 0.06777 2.27740 A17 1.92811 -0.00365 0.00402 -0.02259 -0.01913 1.90899 A18 2.14540 -0.00525 0.00386 -0.05282 -0.04863 2.09677 A19 1.92742 0.00117 -0.00063 0.00473 0.00379 1.93121 A20 1.88163 -0.00483 -0.03558 0.00105 -0.03491 1.84672 A21 1.90224 -0.00387 -0.03195 -0.08943 -0.12052 1.78171 A22 1.87411 0.00807 0.00803 0.00391 0.01183 1.88595 A23 1.87907 0.00467 0.02714 0.04119 0.06671 1.94578 A24 1.94718 -0.00101 0.01379 0.03752 0.05074 1.99792 A25 1.97718 -0.00338 0.01152 0.00165 0.00856 1.98574 A26 2.02824 -0.00452 -0.00087 -0.00076 -0.00449 2.02375 A27 2.08876 0.00374 0.00368 0.00926 0.01389 2.10265 A28 2.15557 0.00115 -0.00315 -0.00182 -0.00410 2.15147 A29 1.96091 0.00719 0.00051 0.04037 0.04082 2.00173 A30 2.16288 -0.00198 -0.00150 -0.00903 -0.01064 2.15224 A31 2.14903 -0.00479 -0.00098 -0.02644 -0.02737 2.12167 A32 1.79112 0.00241 0.01593 0.01491 0.03383 1.82495 A33 1.96888 0.00511 0.03640 -0.04612 -0.01357 1.95530 A34 1.93582 -0.00746 -0.02486 -0.00886 -0.03415 1.90167 A35 1.83268 -0.00130 -0.00545 0.04685 0.04164 1.87432 A36 2.00685 0.00060 -0.00614 -0.01640 -0.02349 1.98336 A37 1.92432 0.00127 -0.01241 0.00989 -0.00112 1.92321 A38 1.91703 0.00194 0.00649 0.00283 0.00442 1.92144 A39 1.97501 -0.00482 0.00149 -0.01976 -0.01721 1.95780 A40 1.82914 0.00424 -0.00704 0.02799 0.02294 1.85208 A41 1.94086 0.00387 -0.00831 0.03065 0.02473 1.96558 A42 1.94138 -0.00604 0.00718 -0.04526 -0.03755 1.90383 A43 1.85689 0.00046 0.00045 0.00102 0.00089 1.85778 A44 1.91294 -0.00377 -0.01600 0.02949 0.01420 1.92715 A45 1.92560 0.00093 0.00308 0.01251 0.01524 1.94084 A46 2.03382 -0.00619 0.01134 -0.16509 -0.15213 1.88169 A47 1.92631 0.00173 0.01627 -0.03378 -0.01835 1.90796 A48 1.88624 0.00528 -0.01048 0.08620 0.07389 1.96013 A49 1.77398 0.00285 -0.00197 0.07393 0.07088 1.84486 D1 0.11095 -0.00049 0.03067 0.01920 0.04984 0.16079 D2 2.20354 0.00207 0.02038 0.00061 0.02004 2.22357 D3 -1.91680 0.00155 0.00358 -0.03493 -0.03121 -1.94801 D4 -1.99768 -0.00155 0.02815 0.04451 0.07088 -1.92680 D5 0.09491 0.00101 0.01786 0.02592 0.04108 0.13599 D6 2.25775 0.00049 0.00106 -0.00961 -0.01017 2.24758 D7 2.23629 -0.00238 0.01815 0.00792 0.02554 2.26183 D8 -1.95430 0.00018 0.00786 -0.01067 -0.00427 -1.95857 D9 0.20854 -0.00034 -0.00894 -0.04621 -0.05551 0.15302 D10 2.99506 -0.00257 0.00450 -0.00108 0.00327 2.99833 D11 -0.17232 0.00053 -0.02685 0.00768 -0.01931 -0.19163 D12 -1.26951 0.00494 0.02646 0.02081 0.04674 -1.22277 D13 1.84629 0.00804 -0.00489 0.02957 0.02416 1.87045 D14 0.81435 0.00039 0.00827 0.01788 0.02602 0.84037 D15 -2.35303 0.00349 -0.02308 0.02664 0.00344 -2.34959 D16 -1.06726 0.00001 -0.02406 -0.00318 -0.02968 -1.09694 D17 0.89550 0.00195 -0.00366 0.04023 0.03200 0.92749 D18 3.06402 0.00172 -0.01321 0.01192 -0.00395 3.06008 D19 -3.06134 -0.00294 -0.02768 -0.02841 -0.05644 -3.11777 D20 -1.09858 -0.00101 -0.00728 0.01499 0.00524 -1.09334 D21 1.06995 -0.00124 -0.01682 -0.01331 -0.03071 1.03924 D22 1.09100 0.00021 -0.01022 -0.00431 -0.01450 1.07650 D23 3.05376 0.00215 0.01018 0.03910 0.04718 3.10094 D24 -1.06089 0.00191 0.00063 0.01079 0.01123 -1.04966 D25 3.11418 -0.00176 -0.03674 -0.02970 -0.06663 3.04755 D26 -0.01758 -0.00014 -0.02599 -0.04196 -0.06759 -0.08517 D27 0.99326 0.00641 -0.00799 0.03933 0.03212 1.02538 D28 -2.13850 0.00803 0.00276 0.02706 0.03116 -2.10734 D29 -1.05634 -0.00235 -0.00147 -0.00271 -0.00465 -1.06100 D30 2.09509 -0.00072 0.00928 -0.01497 -0.00561 2.08947 D31 0.90179 0.00021 -0.00831 -0.03707 -0.04416 0.85763 D32 -1.13307 -0.00062 -0.00744 -0.03887 -0.04676 -1.17983 D33 3.00205 0.00084 -0.00720 0.01017 0.00295 3.00499 D34 2.93534 -0.00152 -0.02245 -0.07141 -0.09303 2.84232 D35 0.90048 -0.00235 -0.02158 -0.07321 -0.09563 0.80486 D36 -1.24759 -0.00089 -0.02134 -0.02416 -0.04592 -1.29350 D37 -1.31451 0.00292 -0.01496 -0.00595 -0.02074 -1.33525 D38 2.93382 0.00208 -0.01409 -0.00774 -0.02334 2.91048 D39 0.78574 0.00354 -0.01385 0.04130 0.02637 0.81212 D40 0.17015 -0.00053 0.01248 -0.03822 -0.02701 0.14314 D41 -2.99495 0.00235 -0.01635 -0.02998 -0.04722 -3.04217 D42 -0.09450 0.00069 0.00913 0.05050 0.05932 -0.03518 D43 3.05650 0.00214 0.01968 0.03792 0.05772 3.11422 D44 -1.02927 0.00356 0.01905 0.00646 0.02648 -1.00278 D45 1.96181 0.00624 0.01642 0.05336 0.06998 2.03179 D46 1.02064 -0.00106 -0.02364 -0.07630 -0.10008 0.92056 D47 -2.27147 0.00162 -0.02627 -0.02941 -0.05658 -2.32806 D48 -3.08291 -0.00271 0.02378 -0.02032 0.00546 -3.07744 D49 -0.09183 -0.00004 0.02115 0.02657 0.04896 -0.04287 D50 1.19481 -0.00559 -0.02240 0.01738 -0.00647 1.18834 D51 -2.96372 -0.00530 -0.01073 0.00268 -0.00995 -2.97367 D52 -0.95344 -0.00493 -0.00348 0.00080 -0.00543 -0.95887 D53 -0.84169 -0.00037 0.02250 0.04102 0.06544 -0.77625 D54 1.28298 -0.00009 0.03417 0.02632 0.06195 1.34493 D55 -2.98993 0.00028 0.04142 0.02444 0.06647 -2.92346 D56 -3.00322 -0.00023 -0.02722 -0.03823 -0.06446 -3.06768 D57 -0.87856 0.00006 -0.01555 -0.05293 -0.06795 -0.94650 D58 1.13172 0.00043 -0.00831 -0.05481 -0.06342 1.06830 D59 -0.03898 0.00263 0.02633 0.01509 0.04053 0.00155 D60 2.95240 0.00527 0.01332 0.04851 0.06068 3.01308 D61 -3.02369 -0.00038 0.02839 -0.03484 -0.00602 -3.02971 D62 -0.03230 0.00226 0.01538 -0.00142 0.01413 -0.01817 D63 1.04578 0.00702 0.03257 0.02147 0.05257 1.09835 D64 -1.01579 0.00084 -0.01311 0.04769 0.03415 -0.98163 D65 -3.13382 -0.00018 0.00943 0.01187 0.02055 -3.11328 D66 -1.94699 0.00414 0.04553 -0.01332 0.03129 -1.91570 D67 2.27463 -0.00204 -0.00015 0.01290 0.01287 2.28750 D68 0.15660 -0.00306 0.02238 -0.02292 -0.00074 0.15586 D69 -0.83551 -0.00861 -0.01976 -0.10555 -0.12658 -0.96209 D70 1.34485 -0.00559 -0.02457 -0.07766 -0.10347 1.24138 D71 -2.92248 -0.00489 -0.02751 -0.06946 -0.09746 -3.01994 D72 1.10160 -0.00421 0.01369 -0.08281 -0.06939 1.03221 D73 -3.00123 -0.00118 0.00888 -0.05492 -0.04628 -3.04750 D74 -0.98537 -0.00048 0.00594 -0.04672 -0.04027 -1.02564 D75 -3.01034 -0.00357 -0.00366 -0.06743 -0.07200 -3.08234 D76 -0.82997 -0.00055 -0.00847 -0.03954 -0.04889 -0.87886 D77 1.18588 0.00015 -0.01140 -0.03134 -0.04288 1.14300 D78 -0.16163 -0.00025 -0.02512 0.02004 -0.00512 -0.16674 D79 -2.28587 -0.00006 -0.02865 0.00696 -0.02141 -2.30728 D80 2.07153 -0.00697 -0.02855 -0.10785 -0.13746 1.93407 D81 -2.36153 0.00174 -0.02575 0.02124 -0.00430 -2.36583 D82 1.79742 0.00193 -0.02928 0.00815 -0.02059 1.77683 D83 -0.12837 -0.00498 -0.02918 -0.10665 -0.13664 -0.26502 D84 1.85537 0.00257 -0.02548 0.02945 0.00348 1.85885 D85 -0.26887 0.00277 -0.02902 0.01637 -0.01281 -0.28168 D86 -2.19466 -0.00415 -0.02891 -0.09844 -0.12886 -2.32352 Item Value Threshold Converged? Maximum Force 0.049869 0.000450 NO RMS Force 0.005894 0.000300 NO Maximum Displacement 0.464454 0.001800 NO RMS Displacement 0.100873 0.001200 NO Predicted change in Energy=-3.519746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275698 -0.902873 -0.738881 2 6 0 -0.159589 0.549975 -1.109090 3 6 0 -1.644940 -1.045426 -0.107430 4 8 0 -2.231598 -2.036748 0.220439 5 6 0 -1.378881 1.206306 -0.454309 6 8 0 -1.697416 2.365623 -0.380020 7 8 0 -2.177648 0.222280 0.126763 8 6 0 1.395476 1.185674 -0.391007 9 6 0 2.453399 0.204191 -0.777576 10 6 0 2.244958 -1.079253 -0.386048 11 6 0 0.972850 -1.302973 0.376113 12 6 0 0.990186 -0.345601 1.599961 13 6 0 1.098920 1.130241 1.122163 14 1 0 1.555523 2.196415 -0.771401 15 1 0 3.275399 0.504988 -1.421841 16 1 0 0.135979 -0.511034 2.266788 17 1 0 1.878541 1.640872 1.697574 18 1 0 0.179436 1.694309 1.303849 19 1 0 1.885813 -0.602711 2.174167 20 1 0 -0.187821 -1.593712 -1.579452 21 1 0 -0.151051 0.766404 -2.180896 22 1 0 2.873708 -1.908346 -0.699185 23 1 0 0.835907 -2.336274 0.707087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503763 0.000000 3 C 1.514554 2.398936 0.000000 4 O 2.455913 3.570995 1.197658 0.000000 5 C 2.397212 1.531725 2.293776 3.420498 0.000000 6 O 3.582335 2.488580 3.422326 4.475128 1.204575 7 O 2.373335 2.388991 1.394884 2.261613 1.394267 8 C 2.697382 1.827015 3.781845 4.890147 2.775155 9 C 2.945345 2.656534 4.336706 5.288387 3.974305 10 C 2.551334 2.993161 3.900010 4.617810 4.284932 11 C 1.721094 2.630905 2.674503 3.291070 3.537897 12 C 2.717204 3.076198 3.216959 3.891394 3.498702 13 C 3.080034 2.626603 3.711360 4.683511 2.937779 14 H 3.600002 2.401334 4.603624 5.765908 3.113131 15 H 3.880567 3.449489 5.323645 6.283671 4.805235 16 H 3.058932 3.551008 3.015652 3.481489 3.556463 17 H 4.128885 3.636123 4.784261 5.709646 3.928135 18 H 3.335452 2.691971 3.581368 4.572488 2.399503 19 H 3.639790 4.036350 4.227043 4.777717 4.565046 20 H 1.091578 2.194865 2.142583 2.759150 3.244175 21 H 2.209396 1.093473 3.132682 4.237068 2.163835 22 H 3.306254 3.925844 4.638210 5.189060 5.276887 23 H 2.319726 3.552456 2.912787 3.120277 4.336358 6 7 8 9 10 6 O 0.000000 7 O 2.254190 0.000000 8 C 3.310344 3.736767 0.000000 9 C 4.696711 4.718554 1.493970 0.000000 10 C 5.235409 4.638578 2.418995 1.357928 0.000000 11 C 4.600071 3.509161 2.638267 2.407191 1.499733 12 C 4.300496 3.539488 2.544212 2.845337 2.461083 13 C 3.406203 3.542755 1.542952 2.510217 2.910321 14 H 3.280765 4.317461 1.091747 2.185218 3.369543 15 H 5.410752 5.675722 2.249459 1.086849 2.155109 16 H 4.317649 3.235789 3.395442 3.892317 3.436307 17 H 4.198706 4.575207 2.191512 2.919054 3.445986 18 H 2.609339 3.017987 2.147090 3.423987 3.848996 19 H 5.307957 4.624304 3.165260 3.112239 2.628835 20 H 4.403845 3.188794 3.412363 3.294162 2.758133 21 H 2.862149 3.119047 2.402339 3.011403 3.516928 22 H 6.266087 5.544182 3.442834 2.155370 1.086636 23 H 5.450446 3.995559 3.731360 3.357747 2.181850 11 12 13 14 15 11 C 0.000000 12 C 1.553919 0.000000 13 C 2.548139 1.555063 0.000000 14 H 3.728541 3.522046 2.220541 0.000000 15 H 3.435563 3.882910 3.405872 2.498394 0.000000 16 H 2.214085 1.096219 2.220632 4.309987 4.949166 17 H 3.351530 2.178251 1.095286 2.551236 3.601693 18 H 3.236340 2.215000 1.093907 2.540155 4.292884 19 H 2.134681 1.094516 2.174635 4.076834 4.011137 20 H 2.292580 3.613053 4.046523 4.249384 4.052565 21 H 3.476172 4.102908 3.550352 2.635147 3.519241 22 H 2.266276 3.357961 3.962347 4.311832 2.551033 23 H 1.093621 2.187191 3.501170 4.821726 4.307694 16 17 18 19 20 16 H 0.000000 17 H 2.826876 0.000000 18 H 2.406799 1.744945 0.000000 19 H 1.754679 2.293656 2.990899 0.000000 20 H 4.008816 5.046909 4.388551 4.401329 0.000000 21 H 4.636392 4.463906 3.621280 4.998986 2.435824 22 H 4.271374 4.396789 4.924466 3.307078 3.201067 23 H 2.500813 4.229165 4.127066 2.501972 2.612983 21 22 23 21 H 0.000000 22 H 4.301037 0.000000 23 H 4.352142 2.512639 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250977 -0.833254 -0.801305 2 6 0 -0.185782 0.657825 -0.984975 3 6 0 -1.592682 -1.096649 -0.149902 4 8 0 -2.141422 -2.139018 0.066282 5 6 0 -1.397526 1.187954 -0.212434 6 8 0 -1.743107 2.318115 0.020615 7 8 0 -2.149330 0.114057 0.262451 8 6 0 1.376927 1.243315 -0.241251 9 6 0 2.445438 0.351704 -0.784628 10 6 0 2.284378 -0.976953 -0.555065 11 6 0 1.046474 -1.334574 0.212334 12 6 0 1.082659 -0.541310 1.548032 13 6 0 1.136053 0.986085 1.260918 14 1 0 1.497095 2.298744 -0.493327 15 1 0 3.235881 0.757062 -1.410829 16 1 0 0.257343 -0.816332 2.215049 17 1 0 1.922221 1.442365 1.871983 18 1 0 0.209343 1.494254 1.543062 19 1 0 2.004546 -0.842466 2.055372 20 1 0 -0.175281 -1.408073 -1.726180 21 1 0 -0.221074 1.009564 -2.019730 22 1 0 2.922809 -1.739853 -0.992292 23 1 0 0.948210 -2.405355 0.411781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541565 0.8605437 0.6512940 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 820.0968589879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.728405462 A.U. after 14 cycles Convg = 0.5204D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021821970 -0.012648653 0.022343876 2 6 0.032126657 0.024146489 0.018847490 3 6 0.003166877 0.000968735 0.005593264 4 8 0.000129074 -0.000733778 -0.000744652 5 6 0.000513760 0.007521772 -0.002176598 6 8 0.005903339 -0.009128210 -0.003325693 7 8 0.002695074 -0.001528383 -0.002762846 8 6 -0.037138124 -0.017235623 -0.012277283 9 6 -0.006762441 -0.012596219 -0.000496357 10 6 -0.003564015 0.014992579 -0.009222547 11 6 -0.016898429 0.004004931 -0.015483154 12 6 -0.002905576 0.000906677 -0.006675639 13 6 -0.000047561 0.002623885 0.002806817 14 1 -0.002865364 -0.001033465 0.000744891 15 1 0.001178799 -0.000264367 0.001315367 16 1 -0.001663805 0.001261343 -0.002574470 17 1 0.001987813 0.000880850 -0.002743301 18 1 0.000504163 -0.000747489 0.003293791 19 1 -0.000913445 -0.001081714 0.001052963 20 1 0.001379093 -0.001621096 0.002330677 21 1 0.002340380 0.000515308 0.001892475 22 1 0.001413080 0.000335051 0.002096985 23 1 -0.002401319 0.000461377 -0.003836056 ------------------------------------------------------------------- Cartesian Forces: Max 0.037138124 RMS 0.009645082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045549991 RMS 0.005293729 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 7.40D-03 DEPred=-3.52D-02 R=-2.10D-01 Trust test=-2.10D-01 RLast= 9.08D-01 DXMaxT set to 4.24D-01 ITU= -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.64799. Iteration 1 RMS(Cart)= 0.05238947 RMS(Int)= 0.01792540 Iteration 2 RMS(Cart)= 0.02797811 RMS(Int)= 0.00067325 Iteration 3 RMS(Cart)= 0.00096627 RMS(Int)= 0.00031362 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00031362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84170 0.00707 0.04535 0.00000 0.04527 2.88697 R2 2.86209 -0.00324 0.00420 0.00000 0.00409 2.86618 R3 3.25240 -0.03973 -0.04629 0.00000 -0.04641 3.20599 R4 2.06278 -0.00066 0.00195 0.00000 0.00195 2.06473 R5 2.89454 -0.01035 -0.03544 0.00000 -0.03537 2.85917 R6 3.45256 -0.04555 -0.44105 0.00000 -0.44084 3.01172 R7 2.06636 -0.00174 0.00327 0.00000 0.00327 2.06963 R8 2.26325 0.00034 -0.00075 0.00000 -0.00075 2.26250 R9 2.63595 -0.00020 0.00896 0.00000 0.00897 2.64492 R10 2.27632 -0.01055 -0.01170 0.00000 -0.01170 2.26462 R11 2.63478 0.00075 -0.00268 0.00000 -0.00256 2.63222 R12 2.82319 -0.00069 0.04686 0.00000 0.04720 2.87040 R13 2.91576 -0.00135 -0.02202 0.00000 -0.02273 2.89302 R14 2.06310 -0.00164 -0.00140 0.00000 -0.00140 2.06171 R15 2.56611 -0.01397 -0.01446 0.00000 -0.01427 2.55184 R16 2.05385 0.00004 0.00141 0.00000 0.00141 2.05526 R17 2.83408 -0.00290 0.03223 0.00000 0.03204 2.86612 R18 2.05344 -0.00004 -0.00038 0.00000 -0.00038 2.05307 R19 2.93648 -0.00362 -0.01742 0.00000 -0.01690 2.91958 R20 2.06664 -0.00130 0.00116 0.00000 0.00116 2.06780 R21 2.93864 -0.00287 0.00533 0.00000 0.00512 2.94376 R22 2.07155 -0.00046 0.00048 0.00000 0.00048 2.07204 R23 2.06834 0.00006 0.00071 0.00000 0.00071 2.06905 R24 2.06979 0.00039 0.00370 0.00000 0.00370 2.07349 R25 2.06718 -0.00026 0.03457 0.00000 0.03457 2.10176 A1 1.83732 -0.00047 -0.01294 0.00000 -0.01269 1.82463 A2 1.90506 0.00099 -0.02983 0.00000 -0.02981 1.87525 A3 1.99946 0.00089 0.01225 0.00000 0.01199 2.01145 A4 1.94320 -0.00083 0.03024 0.00000 0.02998 1.97318 A5 1.91162 0.00146 0.01411 0.00000 0.01419 1.92581 A6 1.86852 -0.00202 -0.01248 0.00000 -0.01214 1.85638 A7 1.82067 0.00068 0.00280 0.00000 0.00289 1.82356 A8 1.88086 0.00158 0.05664 0.00000 0.05680 1.93766 A9 2.01877 -0.00008 -0.01978 0.00000 -0.01941 1.99936 A10 1.93953 -0.00126 -0.00898 0.00000 -0.00836 1.93116 A11 1.91815 -0.00002 -0.03550 0.00000 -0.03533 1.88283 A12 1.88571 -0.00090 0.00252 0.00000 0.00231 1.88802 A13 2.25865 0.00021 -0.00430 0.00000 -0.00424 2.25442 A14 1.90680 -0.00209 0.00199 0.00000 0.00190 1.90870 A15 2.11673 0.00194 0.00277 0.00000 0.00285 2.11958 A16 2.27740 -0.00477 -0.04391 0.00000 -0.04400 2.23340 A17 1.90899 0.00003 0.01239 0.00000 0.01256 1.92155 A18 2.09677 0.00474 0.03151 0.00000 0.03143 2.12820 A19 1.93121 0.00216 -0.00246 0.00000 -0.00234 1.92886 A20 1.84672 -0.00330 0.02262 0.00000 0.02243 1.86915 A21 1.78171 0.00264 0.07810 0.00000 0.07792 1.85963 A22 1.88595 -0.00046 -0.00767 0.00000 -0.00770 1.87825 A23 1.94578 0.00216 -0.04323 0.00000 -0.04238 1.90340 A24 1.99792 0.00069 -0.03288 0.00000 -0.03248 1.96544 A25 1.98574 -0.00180 -0.00555 0.00000 -0.00433 1.98141 A26 2.02375 0.00149 0.00291 0.00000 0.00334 2.02710 A27 2.10265 0.00004 -0.00900 0.00000 -0.00911 2.09353 A28 2.15147 -0.00146 0.00266 0.00000 0.00257 2.15404 A29 2.00173 -0.00034 -0.02645 0.00000 -0.02658 1.97515 A30 2.15224 0.00007 0.00689 0.00000 0.00700 2.15924 A31 2.12167 0.00036 0.01773 0.00000 0.01782 2.13949 A32 1.82495 -0.00335 -0.02192 0.00000 -0.02261 1.80234 A33 1.95530 -0.00070 0.00880 0.00000 0.00967 1.96497 A34 1.90167 -0.00019 0.02213 0.00000 0.02222 1.92389 A35 1.87432 0.00195 -0.02698 0.00000 -0.02659 1.84773 A36 1.98336 0.00148 0.01522 0.00000 0.01543 1.99879 A37 1.92321 0.00063 0.00072 0.00000 0.00024 1.92345 A38 1.92144 0.00195 -0.00286 0.00000 -0.00193 1.91951 A39 1.95780 0.00061 0.01115 0.00000 0.01094 1.96874 A40 1.85208 -0.00223 -0.01486 0.00000 -0.01521 1.83686 A41 1.96558 -0.00209 -0.01602 0.00000 -0.01654 1.94904 A42 1.90383 0.00099 0.02433 0.00000 0.02428 1.92812 A43 1.85778 0.00073 -0.00058 0.00000 -0.00048 1.85729 A44 1.92715 -0.00471 -0.00920 0.00000 -0.00951 1.91764 A45 1.94084 0.00008 -0.00987 0.00000 -0.00980 1.93104 A46 1.88169 0.00276 0.09858 0.00000 0.09837 1.98006 A47 1.90796 0.00333 0.01189 0.00000 0.01215 1.92011 A48 1.96013 -0.00051 -0.04788 0.00000 -0.04749 1.91264 A49 1.84486 -0.00077 -0.04593 0.00000 -0.04570 1.79916 D1 0.16079 -0.00122 -0.03230 0.00000 -0.03230 0.12849 D2 2.22357 -0.00160 -0.01298 0.00000 -0.01288 2.21069 D3 -1.94801 -0.00163 0.02022 0.00000 0.02027 -1.92775 D4 -1.92680 -0.00049 -0.04593 0.00000 -0.04559 -1.97238 D5 0.13599 -0.00087 -0.02662 0.00000 -0.02617 0.10982 D6 2.24758 -0.00090 0.00659 0.00000 0.00698 2.25456 D7 2.26183 0.00079 -0.01655 0.00000 -0.01641 2.24542 D8 -1.95857 0.00041 0.00277 0.00000 0.00301 -1.95557 D9 0.15302 0.00038 0.03597 0.00000 0.03615 0.18918 D10 2.99833 0.00022 -0.00212 0.00000 -0.00216 2.99617 D11 -0.19163 0.00179 0.01251 0.00000 0.01249 -0.17914 D12 -1.22277 0.00069 -0.03029 0.00000 -0.03004 -1.25281 D13 1.87045 0.00226 -0.01566 0.00000 -0.01539 1.85506 D14 0.84037 -0.00139 -0.01686 0.00000 -0.01681 0.82357 D15 -2.34959 0.00018 -0.00223 0.00000 -0.00215 -2.35175 D16 -1.09694 0.00055 0.01923 0.00000 0.01990 -1.07705 D17 0.92749 0.00058 -0.02073 0.00000 -0.01971 0.90778 D18 3.06008 0.00079 0.00256 0.00000 0.00322 3.06329 D19 -3.11777 0.00100 0.03657 0.00000 0.03670 -3.08107 D20 -1.09334 0.00104 -0.00339 0.00000 -0.00291 -1.09625 D21 1.03924 0.00125 0.01990 0.00000 0.02002 1.05927 D22 1.07650 0.00097 0.00940 0.00000 0.00949 1.08600 D23 3.10094 0.00100 -0.03057 0.00000 -0.03012 3.07082 D24 -1.04966 0.00121 -0.00728 0.00000 -0.00718 -1.05685 D25 3.04755 0.00084 0.04317 0.00000 0.04328 3.09083 D26 -0.08517 0.00104 0.04380 0.00000 0.04377 -0.04139 D27 1.02538 -0.00080 -0.02081 0.00000 -0.02113 1.00424 D28 -2.10734 -0.00059 -0.02019 0.00000 -0.02064 -2.12798 D29 -1.06100 0.00114 0.00302 0.00000 0.00311 -1.05789 D30 2.08947 0.00135 0.00364 0.00000 0.00360 2.09308 D31 0.85763 0.00171 0.02862 0.00000 0.02806 0.88569 D32 -1.17983 -0.00053 0.03030 0.00000 0.03049 -1.14934 D33 3.00499 0.00039 -0.00191 0.00000 -0.00202 3.00297 D34 2.84232 0.00275 0.06028 0.00000 0.05988 2.90220 D35 0.80486 0.00051 0.06196 0.00000 0.06231 0.86717 D36 -1.29350 0.00143 0.02975 0.00000 0.02980 -1.26371 D37 -1.33525 0.00138 0.01344 0.00000 0.01322 -1.32203 D38 2.91048 -0.00086 0.01512 0.00000 0.01565 2.92613 D39 0.81212 0.00006 -0.01709 0.00000 -0.01686 0.79525 D40 0.14314 -0.00073 0.01750 0.00000 0.01780 0.16094 D41 -3.04217 0.00065 0.03060 0.00000 0.03088 -3.01129 D42 -0.03518 -0.00009 -0.03844 0.00000 -0.03844 -0.07362 D43 3.11422 0.00015 -0.03740 0.00000 -0.03754 3.07668 D44 -1.00278 -0.00127 -0.01716 0.00000 -0.01745 -1.02024 D45 2.03179 -0.00068 -0.04535 0.00000 -0.04550 1.98628 D46 0.92056 0.00103 0.06485 0.00000 0.06511 0.98567 D47 -2.32806 0.00163 0.03666 0.00000 0.03706 -2.29099 D48 -3.07744 0.00113 -0.00354 0.00000 -0.00409 -3.08153 D49 -0.04287 0.00173 -0.03172 0.00000 -0.03214 -0.07501 D50 1.18834 -0.00164 0.00419 0.00000 0.00448 1.19281 D51 -2.97367 -0.00059 0.00645 0.00000 0.00685 -2.96682 D52 -0.95887 0.00013 0.00352 0.00000 0.00411 -0.95476 D53 -0.77625 -0.00007 -0.04240 0.00000 -0.04299 -0.81924 D54 1.34493 0.00098 -0.04014 0.00000 -0.04061 1.30432 D55 -2.92346 0.00170 -0.04307 0.00000 -0.04335 -2.96681 D56 -3.06768 -0.00143 0.04177 0.00000 0.04158 -3.02610 D57 -0.94650 -0.00038 0.04403 0.00000 0.04396 -0.90254 D58 1.06830 0.00035 0.04110 0.00000 0.04122 1.10951 D59 0.00155 0.00016 -0.02626 0.00000 -0.02611 -0.02456 D60 3.01308 0.00097 -0.03932 0.00000 -0.03915 2.97394 D61 -3.02971 -0.00056 0.00390 0.00000 0.00380 -3.02591 D62 -0.01817 0.00025 -0.00916 0.00000 -0.00923 -0.02741 D63 1.09835 -0.00028 -0.03407 0.00000 -0.03382 1.06454 D64 -0.98163 0.00128 -0.02213 0.00000 -0.02212 -1.00375 D65 -3.11328 -0.00186 -0.01331 0.00000 -0.01320 -3.12648 D66 -1.91570 -0.00106 -0.02027 0.00000 -0.02011 -1.93581 D67 2.28750 0.00051 -0.00834 0.00000 -0.00841 2.27909 D68 0.15586 -0.00264 0.00048 0.00000 0.00050 0.15636 D69 -0.96209 0.00141 0.08202 0.00000 0.08244 -0.87965 D70 1.24138 0.00062 0.06705 0.00000 0.06737 1.30875 D71 -3.01994 0.00049 0.06315 0.00000 0.06333 -2.95661 D72 1.03221 -0.00184 0.04497 0.00000 0.04508 1.07728 D73 -3.04750 -0.00262 0.02999 0.00000 0.03000 -3.01750 D74 -1.02564 -0.00276 0.02610 0.00000 0.02597 -0.99967 D75 -3.08234 0.00168 0.04666 0.00000 0.04693 -3.03541 D76 -0.87886 0.00089 0.03168 0.00000 0.03185 -0.84701 D77 1.14300 0.00076 0.02779 0.00000 0.02782 1.17082 D78 -0.16674 0.00200 0.00332 0.00000 0.00330 -0.16344 D79 -2.30728 0.00277 0.01387 0.00000 0.01377 -2.29351 D80 1.93407 0.00191 0.08907 0.00000 0.08923 2.02330 D81 -2.36583 0.00125 0.00279 0.00000 0.00278 -2.36305 D82 1.77683 0.00202 0.01334 0.00000 0.01324 1.79007 D83 -0.26502 0.00116 0.08854 0.00000 0.08871 -0.17631 D84 1.85885 0.00098 -0.00225 0.00000 -0.00215 1.85671 D85 -0.28168 0.00174 0.00830 0.00000 0.00831 -0.27337 D86 -2.32352 0.00089 0.08350 0.00000 0.08378 -2.23974 Item Value Threshold Converged? Maximum Force 0.045550 0.000450 NO RMS Force 0.005294 0.000300 NO Maximum Displacement 0.302834 0.001800 NO RMS Displacement 0.065631 0.001200 NO Predicted change in Energy=-9.350404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251904 -0.919986 -0.711080 2 6 0 -0.078816 0.557346 -1.059578 3 6 0 -1.645543 -1.011023 -0.119542 4 8 0 -2.279450 -1.982635 0.176374 5 6 0 -1.301911 1.229713 -0.475491 6 8 0 -1.566930 2.398388 -0.466087 7 8 0 -2.141183 0.279196 0.101004 8 6 0 1.251180 1.146318 -0.408264 9 6 0 2.384366 0.205043 -0.778533 10 6 0 2.243712 -1.079144 -0.385346 11 6 0 0.967560 -1.327703 0.395674 12 6 0 1.017808 -0.366284 1.604022 13 6 0 1.046865 1.110300 1.108537 14 1 0 1.395269 2.152560 -0.804512 15 1 0 3.181456 0.546624 -1.434912 16 1 0 0.203326 -0.537933 2.317751 17 1 0 1.845658 1.662267 1.619625 18 1 0 0.124708 1.634173 1.443464 19 1 0 1.946455 -0.612321 2.129254 20 1 0 -0.149652 -1.611906 -1.550477 21 1 0 -0.057531 0.772217 -2.133285 22 1 0 2.897701 -1.884027 -0.709087 23 1 0 0.838306 -2.358856 0.738259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527718 0.000000 3 C 1.516719 2.407921 0.000000 4 O 2.455146 3.580764 1.197261 0.000000 5 C 2.404001 1.513008 2.294707 3.420481 0.000000 6 O 3.577838 2.440522 3.427880 4.484842 1.198385 7 O 2.380524 2.382787 1.399630 2.267306 1.392913 8 C 2.573047 1.593734 3.623325 4.753682 2.555337 9 C 2.867082 2.504071 4.260663 5.239176 3.838023 10 C 2.521812 2.920074 3.898923 4.646593 4.232067 11 C 1.696535 2.601168 2.682171 3.319654 3.528427 12 C 2.697861 3.024970 3.237252 3.939884 3.500382 13 C 3.019911 2.504723 3.641050 4.636760 2.835516 14 H 3.487470 2.186937 4.441169 5.618322 2.869614 15 H 3.803004 3.281824 5.239884 6.230160 4.635481 16 H 3.086587 3.561685 3.095566 3.582854 3.632150 17 H 4.062017 3.478876 4.728600 5.690764 3.805759 18 H 3.362681 2.732435 3.545960 4.524024 2.425122 19 H 3.604849 3.954554 4.256582 4.852811 4.552984 20 H 1.092609 2.225231 2.155533 2.766856 3.249321 21 H 2.219008 1.095202 3.123601 4.226186 2.122749 22 H 3.293841 3.865592 4.663772 5.253253 5.233229 23 H 2.315057 3.546487 2.953300 3.190245 4.351039 6 7 8 9 10 6 O 0.000000 7 O 2.267672 0.000000 8 C 3.084278 3.538274 0.000000 9 C 4.530025 4.610822 1.518949 0.000000 10 C 5.159530 4.616160 2.436868 1.350377 0.000000 11 C 4.588031 3.511871 2.616779 2.394872 1.516687 12 C 4.313889 3.557378 2.528185 2.805435 2.443071 13 C 3.312180 3.445215 1.530923 2.483834 2.908228 14 H 2.991586 4.103163 1.091008 2.184447 3.367413 15 H 5.187950 5.546264 2.267070 1.087595 2.150366 16 H 4.416509 3.328422 3.371329 3.859525 3.429697 17 H 4.066673 4.484863 2.175302 2.857423 3.419603 18 H 2.663090 2.961828 2.221675 3.476455 3.898309 19 H 5.305096 4.649450 3.164682 3.052061 2.574781 20 H 4.389423 3.204660 3.297693 3.212234 2.714693 21 H 2.775295 3.094627 2.197356 2.849544 3.431989 22 H 6.191208 5.543116 3.461866 2.152336 1.086437 23 H 5.465069 4.030232 3.710959 3.356269 2.208011 11 12 13 14 15 11 C 0.000000 12 C 1.544978 0.000000 13 C 2.541322 1.557770 0.000000 14 H 3.706158 3.505437 2.206229 0.000000 15 H 3.430085 3.840559 3.367987 2.483324 0.000000 16 H 2.214084 1.096474 2.211432 4.290456 4.912027 17 H 3.347989 2.191026 1.097246 2.513897 3.515567 18 H 3.252840 2.196642 1.112202 2.633714 4.337226 19 H 2.115492 1.094891 2.195119 4.068827 3.946094 20 H 2.261954 3.586837 3.989036 4.136961 3.971006 21 H 3.443270 4.052160 3.441423 2.404499 3.321093 22 H 2.292475 3.344849 3.961735 4.308183 2.552528 23 H 1.094234 2.179933 3.495088 4.800336 4.319124 16 17 18 19 20 16 H 0.000000 17 H 2.832934 0.000000 18 H 2.342777 1.730171 0.000000 19 H 1.754868 2.333159 2.972508 0.000000 20 H 4.030037 4.975039 4.424475 4.351236 0.000000 21 H 4.647178 4.301005 3.683655 4.909393 2.456052 22 H 4.270056 4.371029 4.969980 3.252428 3.173066 23 H 2.492740 4.238041 4.117137 2.492638 2.602366 21 22 23 21 H 0.000000 22 H 4.221063 0.000000 23 H 4.341878 2.561519 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217298 -0.853057 -0.781876 2 6 0 -0.133111 0.666492 -0.915310 3 6 0 -1.574677 -1.105644 -0.154057 4 8 0 -2.145674 -2.143347 0.020783 5 6 0 -1.357736 1.178516 -0.189141 6 8 0 -1.678368 2.317048 0.003383 7 8 0 -2.121085 0.109591 0.274437 8 6 0 1.196658 1.226949 -0.238857 9 6 0 2.354958 0.413276 -0.789751 10 6 0 2.295919 -0.920178 -0.584972 11 6 0 1.072544 -1.349426 0.202073 12 6 0 1.134410 -0.572413 1.536006 13 6 0 1.067840 0.959814 1.263065 14 1 0 1.272459 2.286465 -0.487814 15 1 0 3.101903 0.889934 -1.420411 16 1 0 0.364642 -0.890491 2.249125 17 1 0 1.862673 1.474834 1.817090 18 1 0 0.138613 1.377907 1.708858 19 1 0 2.098184 -0.840616 1.980971 20 1 0 -0.122271 -1.409032 -1.717641 21 1 0 -0.174165 1.035874 -1.945523 22 1 0 2.971777 -1.632260 -1.050269 23 1 0 1.010161 -2.424938 0.393719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615531 0.8914165 0.6674318 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 828.1056976151 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.743483599 A.U. after 13 cycles Convg = 0.6707D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021031110 -0.006764139 0.024381618 2 6 0.011248027 0.002768738 0.000195052 3 6 0.004635803 -0.000750911 0.003574181 4 8 -0.000497218 0.000561808 0.000275592 5 6 -0.003816959 0.001947158 -0.001911322 6 8 -0.002202688 -0.000598822 0.000883260 7 8 0.000915257 -0.000347315 -0.003229274 8 6 -0.008045958 -0.008188688 -0.007514320 9 6 -0.002892893 -0.007127374 -0.004519725 10 6 -0.010195702 0.012060526 -0.007519325 11 6 -0.013381050 0.003711533 -0.019718270 12 6 -0.003151715 0.001620451 -0.001468058 13 6 -0.001164525 0.006360648 0.023248004 14 1 0.000901248 0.001687358 0.003390341 15 1 0.001666664 -0.000097379 0.002588392 16 1 -0.001880864 -0.000049828 -0.002772743 17 1 0.002338579 -0.002112749 -0.002674033 18 1 0.006860679 -0.004171803 -0.009360222 19 1 -0.000884327 0.001328081 0.002112239 20 1 -0.001185138 0.000530923 0.001571816 21 1 -0.000559895 -0.002951683 -0.000246221 22 1 0.001774744 0.000151317 0.003641672 23 1 -0.001513177 0.000432151 -0.004928653 ------------------------------------------------------------------- Cartesian Forces: Max 0.024381618 RMS 0.006928764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032874840 RMS 0.003452589 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00707 0.00885 0.01165 0.01324 Eigenvalues --- 0.01850 0.02048 0.02092 0.02494 0.02986 Eigenvalues --- 0.03321 0.03389 0.03951 0.04269 0.04491 Eigenvalues --- 0.04976 0.05074 0.05154 0.05563 0.05789 Eigenvalues --- 0.05919 0.06683 0.06884 0.07686 0.07793 Eigenvalues --- 0.08147 0.08337 0.09224 0.09989 0.10375 Eigenvalues --- 0.12281 0.14540 0.15482 0.15846 0.16300 Eigenvalues --- 0.19450 0.20317 0.23473 0.24963 0.25132 Eigenvalues --- 0.25842 0.28164 0.28821 0.29984 0.32315 Eigenvalues --- 0.33852 0.33939 0.34220 0.34733 0.35022 Eigenvalues --- 0.35036 0.35087 0.35090 0.35250 0.35305 Eigenvalues --- 0.35674 0.37681 0.40447 0.43096 0.45264 Eigenvalues --- 0.47455 1.01469 1.04269 RFO step: Lambda=-1.91335064D-02 EMin= 4.60840404D-03 Quartic linear search produced a step of -0.01279. Iteration 1 RMS(Cart)= 0.05202054 RMS(Int)= 0.01072382 Iteration 2 RMS(Cart)= 0.01739692 RMS(Int)= 0.00049832 Iteration 3 RMS(Cart)= 0.00006866 RMS(Int)= 0.00049438 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00049438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88697 0.00125 0.00032 0.03890 0.03838 2.92535 R2 2.86618 -0.00258 0.00003 0.00303 0.00349 2.86967 R3 3.20599 -0.03287 -0.00032 -0.34521 -0.34507 2.86091 R4 2.06473 -0.00166 0.00001 -0.00376 -0.00374 2.06099 R5 2.85917 0.00389 -0.00025 0.02072 0.01996 2.87913 R6 3.01172 -0.00733 -0.00307 -0.02264 -0.02662 2.98510 R7 2.06963 -0.00035 0.00002 -0.00155 -0.00153 2.06810 R8 2.26250 -0.00012 -0.00001 -0.00062 -0.00062 2.26187 R9 2.64492 -0.00113 0.00006 -0.01312 -0.01263 2.63229 R10 2.26462 -0.00009 -0.00008 -0.00068 -0.00076 2.26386 R11 2.63222 -0.00150 -0.00002 -0.00607 -0.00619 2.62603 R12 2.87040 -0.00281 0.00032 -0.01239 -0.01215 2.85825 R13 2.89302 0.00543 -0.00014 0.07398 0.07377 2.96679 R14 2.06171 0.00045 -0.00001 0.00249 0.00248 2.06418 R15 2.55184 -0.00996 -0.00010 -0.05014 -0.04982 2.50202 R16 2.05526 -0.00037 0.00001 -0.00125 -0.00124 2.05401 R17 2.86612 -0.00450 0.00023 -0.00369 -0.00303 2.86309 R18 2.05307 -0.00013 0.00000 -0.00063 -0.00063 2.05244 R19 2.91958 0.00266 -0.00013 0.02750 0.02764 2.94722 R20 2.06780 -0.00177 0.00001 -0.00317 -0.00316 2.06464 R21 2.94376 -0.00394 0.00004 -0.01374 -0.01351 2.93025 R22 2.07204 -0.00041 0.00000 -0.00106 -0.00106 2.07098 R23 2.06905 -0.00003 0.00000 -0.00093 -0.00093 2.06812 R24 2.07349 -0.00060 0.00003 -0.00296 -0.00293 2.07056 R25 2.10176 -0.01048 0.00024 -0.05660 -0.05636 2.04540 A1 1.82463 0.00006 -0.00009 -0.00645 -0.00718 1.81744 A2 1.87525 0.00386 -0.00021 0.04379 0.04321 1.91847 A3 2.01145 -0.00092 0.00009 -0.01314 -0.01320 1.99826 A4 1.97318 -0.00152 0.00021 0.01072 0.01110 1.98428 A5 1.92581 0.00037 0.00010 -0.02070 -0.02096 1.90485 A6 1.85638 -0.00180 -0.00009 -0.01175 -0.01164 1.84474 A7 1.82356 -0.00036 0.00002 -0.00873 -0.00796 1.81560 A8 1.93766 -0.00285 0.00039 -0.03857 -0.03859 1.89907 A9 1.99936 -0.00032 -0.00014 -0.00447 -0.00462 1.99474 A10 1.93116 0.00247 -0.00007 0.04917 0.04908 1.98024 A11 1.88283 -0.00072 -0.00025 -0.02969 -0.03093 1.85189 A12 1.88802 0.00189 0.00002 0.03360 0.03379 1.92181 A13 2.25442 0.00056 -0.00003 -0.00195 -0.00358 2.25084 A14 1.90870 0.00067 0.00001 0.01373 0.01314 1.92184 A15 2.11958 -0.00116 0.00002 -0.00907 -0.01062 2.10896 A16 2.23340 0.00370 -0.00030 0.01020 0.01029 2.24369 A17 1.92155 -0.00190 0.00008 0.00307 0.00237 1.92392 A18 2.12820 -0.00181 0.00022 -0.01328 -0.01267 2.11552 A19 1.92886 0.00176 -0.00002 0.00653 0.00675 1.93561 A20 1.86915 -0.00343 0.00016 -0.04930 -0.04941 1.81974 A21 1.85963 -0.00045 0.00055 0.04072 0.04159 1.90122 A22 1.87825 0.00371 -0.00005 0.04720 0.04709 1.92534 A23 1.90340 0.00311 -0.00031 0.01299 0.01279 1.91619 A24 1.96544 -0.00037 -0.00023 -0.02052 -0.02003 1.94541 A25 1.98141 -0.00269 -0.00005 -0.02879 -0.03027 1.95113 A26 2.02710 -0.00202 0.00001 -0.01969 -0.02019 2.00691 A27 2.09353 0.00210 -0.00006 0.01926 0.01909 2.11262 A28 2.15404 0.00012 0.00002 0.00577 0.00562 2.15966 A29 1.97515 0.00349 -0.00018 0.01280 0.01241 1.98756 A30 2.15924 -0.00099 0.00005 0.00257 0.00211 2.16136 A31 2.13949 -0.00227 0.00012 -0.00842 -0.00888 2.13060 A32 1.80234 -0.00115 -0.00014 -0.00008 -0.00069 1.80165 A33 1.96497 0.00133 0.00005 0.04409 0.04411 2.00908 A34 1.92389 -0.00285 0.00015 -0.03447 -0.03457 1.88933 A35 1.84773 0.00132 -0.00019 0.00274 0.00240 1.85012 A36 1.99879 0.00079 0.00010 -0.00618 -0.00624 1.99255 A37 1.92345 0.00069 0.00001 -0.00260 -0.00221 1.92124 A38 1.91951 0.00072 -0.00003 0.00823 0.00866 1.92817 A39 1.96874 -0.00189 0.00008 -0.01548 -0.01600 1.95275 A40 1.83686 0.00174 -0.00010 0.01612 0.01637 1.85323 A41 1.94904 0.00140 -0.00010 -0.00748 -0.00751 1.94153 A42 1.92812 -0.00247 0.00017 -0.00780 -0.00814 1.91997 A43 1.85729 0.00040 -0.00001 0.00755 0.00766 1.86495 A44 1.91764 -0.00353 -0.00006 -0.04106 -0.04138 1.87626 A45 1.93104 0.00109 -0.00007 0.01534 0.01525 1.94629 A46 1.98006 -0.00374 0.00069 -0.00975 -0.00953 1.97053 A47 1.92011 0.00178 0.00008 0.03580 0.03637 1.95648 A48 1.91264 0.00331 -0.00034 -0.00874 -0.01034 1.90230 A49 1.79916 0.00161 -0.00032 0.01399 0.01373 1.81289 D1 0.12849 -0.00110 -0.00022 -0.03916 -0.03914 0.08935 D2 2.21069 0.00016 -0.00009 -0.00564 -0.00537 2.20532 D3 -1.92775 0.00018 0.00014 0.00520 0.00573 -1.92201 D4 -1.97238 -0.00125 -0.00032 -0.06945 -0.06997 -2.04235 D5 0.10982 0.00001 -0.00019 -0.03593 -0.03620 0.07362 D6 2.25456 0.00004 0.00004 -0.02508 -0.02509 2.22947 D7 2.24542 -0.00114 -0.00012 -0.07745 -0.07750 2.16792 D8 -1.95557 0.00012 0.00002 -0.04393 -0.04373 -1.99929 D9 0.18918 0.00015 0.00025 -0.03308 -0.03262 0.15656 D10 2.99617 -0.00110 -0.00001 -0.05078 -0.05079 2.94539 D11 -0.17914 0.00119 0.00009 0.04281 0.04311 -0.13603 D12 -1.25281 0.00280 -0.00021 0.00314 0.00267 -1.25015 D13 1.85506 0.00509 -0.00011 0.09672 0.09656 1.95162 D14 0.82357 -0.00024 -0.00012 -0.01905 -0.01929 0.80428 D15 -2.35175 0.00205 -0.00002 0.07453 0.07461 -2.27714 D16 -1.07705 0.00032 0.00013 0.00998 0.01039 -1.06665 D17 0.90778 0.00181 -0.00016 0.03256 0.03306 0.94084 D18 3.06329 0.00154 0.00001 0.03520 0.03525 3.09854 D19 -3.08107 -0.00130 0.00025 -0.01490 -0.01487 -3.09595 D20 -1.09625 0.00019 -0.00003 0.00768 0.00779 -1.08846 D21 1.05927 -0.00008 0.00014 0.01032 0.00998 1.06924 D22 1.08600 0.00038 0.00006 0.01231 0.01236 1.09836 D23 3.07082 0.00187 -0.00022 0.03489 0.03502 3.10585 D24 -1.05685 0.00160 -0.00005 0.03753 0.03721 -1.01964 D25 3.09083 -0.00003 0.00030 0.02111 0.02100 3.11183 D26 -0.04139 0.00068 0.00030 0.02237 0.02267 -0.01872 D27 1.00424 0.00229 -0.00014 0.04675 0.04673 1.05097 D28 -2.12798 0.00301 -0.00013 0.04801 0.04841 -2.07957 D29 -1.05789 -0.00097 0.00002 -0.00400 -0.00347 -1.06136 D30 2.09308 -0.00025 0.00003 -0.00273 -0.00180 2.09128 D31 0.88569 0.00117 0.00021 0.05401 0.05378 0.93948 D32 -1.14934 -0.00053 0.00021 0.04294 0.04395 -1.10538 D33 3.00297 0.00087 -0.00001 0.02823 0.02709 3.03006 D34 2.90220 0.00051 0.00042 0.04989 0.04916 2.95136 D35 0.86717 -0.00119 0.00043 0.03882 0.03933 0.90650 D36 -1.26371 0.00021 0.00021 0.02411 0.02247 -1.24124 D37 -1.32203 0.00219 0.00010 0.06221 0.06274 -1.25929 D38 2.92613 0.00049 0.00010 0.05114 0.05291 2.97904 D39 0.79525 0.00189 -0.00012 0.03643 0.03604 0.83130 D40 0.16094 -0.00066 0.00012 -0.02919 -0.02944 0.13149 D41 -3.01129 0.00146 0.00021 0.05597 0.05568 -2.95561 D42 -0.07362 0.00011 -0.00027 0.00487 0.00450 -0.06912 D43 3.07668 0.00074 -0.00026 0.00590 0.00589 3.08257 D44 -1.02024 0.00104 -0.00012 -0.00149 -0.00133 -1.02157 D45 1.98628 0.00259 -0.00031 0.04100 0.04130 2.02759 D46 0.98567 0.00027 0.00045 0.02682 0.02724 1.01291 D47 -2.29099 0.00182 0.00025 0.06931 0.06988 -2.22112 D48 -3.08153 -0.00112 -0.00002 -0.01619 -0.01703 -3.09856 D49 -0.07501 0.00044 -0.00022 0.02629 0.02561 -0.04940 D50 1.19281 -0.00331 0.00003 -0.07104 -0.07084 1.12197 D51 -2.96682 -0.00271 0.00004 -0.04338 -0.04328 -3.01010 D52 -0.95476 -0.00230 0.00002 -0.02180 -0.02193 -0.97669 D53 -0.81924 -0.00061 -0.00029 -0.04118 -0.04135 -0.86059 D54 1.30432 0.00000 -0.00027 -0.01352 -0.01380 1.29052 D55 -2.96681 0.00041 -0.00030 0.00806 0.00755 -2.95925 D56 -3.02610 -0.00058 0.00029 -0.00274 -0.00289 -3.02899 D57 -0.90254 0.00002 0.00031 0.02492 0.02467 -0.87787 D58 1.10951 0.00044 0.00028 0.04650 0.04602 1.15553 D59 -0.02456 0.00082 -0.00018 0.00872 0.00869 -0.01587 D60 2.97394 0.00248 -0.00028 0.06125 0.06136 3.03530 D61 -3.02591 -0.00095 0.00003 -0.03644 -0.03631 -3.06222 D62 -0.02741 0.00071 -0.00006 0.01608 0.01636 -0.01105 D63 1.06454 0.00224 -0.00024 0.03650 0.03642 1.10095 D64 -1.00375 0.00070 -0.00015 -0.01410 -0.01405 -1.01780 D65 -3.12648 -0.00159 -0.00009 -0.00898 -0.00914 -3.13562 D66 -1.93581 0.00048 -0.00014 -0.01634 -0.01620 -1.95201 D67 2.27909 -0.00105 -0.00006 -0.06695 -0.06667 2.21242 D68 0.15636 -0.00334 0.00000 -0.06182 -0.06176 0.09460 D69 -0.87965 -0.00314 0.00056 -0.03699 -0.03677 -0.91642 D70 1.30875 -0.00214 0.00046 -0.05199 -0.05181 1.25694 D71 -2.95661 -0.00158 0.00044 -0.04113 -0.04113 -2.99773 D72 1.07728 -0.00312 0.00031 -0.01455 -0.01432 1.06296 D73 -3.01750 -0.00212 0.00021 -0.02955 -0.02936 -3.04686 D74 -0.99967 -0.00156 0.00018 -0.01870 -0.01868 -1.01835 D75 -3.03541 -0.00090 0.00032 -0.02189 -0.02172 -3.05713 D76 -0.84701 0.00010 0.00022 -0.03689 -0.03676 -0.88377 D77 1.17082 0.00066 0.00019 -0.02604 -0.02608 1.14474 D78 -0.16344 0.00151 0.00002 0.02917 0.02803 -0.13540 D79 -2.29351 0.00130 0.00010 0.01351 0.01325 -2.28026 D80 2.02330 -0.00337 0.00062 -0.01767 -0.01735 2.00595 D81 -2.36305 0.00240 0.00002 0.04868 0.04788 -2.31516 D82 1.79007 0.00218 0.00009 0.03302 0.03310 1.82317 D83 -0.17631 -0.00249 0.00061 0.00184 0.00250 -0.17381 D84 1.85671 0.00261 -0.00002 0.04909 0.04832 1.90502 D85 -0.27337 0.00239 0.00006 0.03343 0.03354 -0.23983 D86 -2.23974 -0.00228 0.00058 0.00225 0.00293 -2.23681 Item Value Threshold Converged? Maximum Force 0.032875 0.000450 NO RMS Force 0.003453 0.000300 NO Maximum Displacement 0.274458 0.001800 NO RMS Displacement 0.060211 0.001200 NO Predicted change in Energy=-1.215820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187055 -0.919661 -0.637031 2 6 0 -0.049084 0.565735 -1.050495 3 6 0 -1.586684 -1.014191 -0.055527 4 8 0 -2.218105 -1.989623 0.231669 5 6 0 -1.334709 1.210071 -0.547235 6 8 0 -1.668963 2.358692 -0.611324 7 8 0 -2.145624 0.256753 0.056665 8 6 0 1.254538 1.160498 -0.385576 9 6 0 2.354424 0.212298 -0.808525 10 6 0 2.175991 -1.048544 -0.445971 11 6 0 0.905626 -1.285375 0.344950 12 6 0 1.002694 -0.364869 1.600183 13 6 0 1.092256 1.123783 1.175541 14 1 0 1.437953 2.173593 -0.750484 15 1 0 3.172626 0.548898 -1.439934 16 1 0 0.170377 -0.530573 2.293594 17 1 0 1.913924 1.646840 1.677356 18 1 0 0.206378 1.642069 1.519264 19 1 0 1.916517 -0.660143 2.125017 20 1 0 -0.093256 -1.628746 -1.460360 21 1 0 -0.029313 0.732026 -2.131999 22 1 0 2.824272 -1.863829 -0.753641 23 1 0 0.756669 -2.323375 0.651632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548028 0.000000 3 C 1.518566 2.418748 0.000000 4 O 2.454511 3.588657 1.196931 0.000000 5 C 2.420936 1.523572 2.291857 3.409564 0.000000 6 O 3.597820 2.455927 3.419359 4.463188 1.197983 7 O 2.387709 2.390973 1.392946 2.254349 1.389637 8 C 2.543322 1.579649 3.593153 4.729008 2.594763 9 C 2.787446 2.441375 4.195665 5.180587 3.830603 10 C 2.374258 2.814659 3.783034 4.544547 4.175717 11 C 1.513931 2.507059 2.538805 3.204137 3.470208 12 C 2.593920 2.999725 3.141317 3.858265 3.543344 13 C 3.016243 2.563067 3.641865 4.641410 2.977509 14 H 3.495961 2.210541 4.448973 5.627056 2.942336 15 H 3.753502 3.245206 5.197197 6.188565 4.642212 16 H 2.977870 3.526044 2.973132 3.476378 3.655876 17 H 4.044432 3.530348 4.726333 5.691006 3.961463 18 H 3.371478 2.797753 3.570820 4.552495 2.613808 19 H 3.481562 3.930680 4.141562 4.737867 4.605334 20 H 1.090628 2.232865 2.140458 2.740106 3.230152 21 H 2.233356 1.094392 3.128324 4.217240 2.108094 22 H 3.158028 3.774530 4.545963 5.139283 5.175769 23 H 2.126424 3.448685 2.775849 3.022754 4.277427 6 7 8 9 10 6 O 0.000000 7 O 2.256449 0.000000 8 C 3.167568 3.545904 0.000000 9 C 4.564377 4.582680 1.512520 0.000000 10 C 5.140066 4.542334 2.394283 1.324012 0.000000 11 C 4.563134 3.430946 2.576374 2.381711 1.515082 12 C 4.409795 3.561006 2.516626 2.821731 2.455765 13 C 3.513149 3.533764 1.569959 2.521982 2.919382 14 H 3.115535 4.143403 1.092318 2.165632 3.319578 15 H 5.234781 5.532535 2.272617 1.086937 2.129100 16 H 4.491055 3.314753 3.348594 3.865884 3.434530 17 H 4.310669 4.586818 2.219686 2.903714 3.441263 18 H 2.927432 3.096806 2.226874 3.475191 3.870520 19 H 5.427393 4.649706 3.171125 3.091697 2.613075 20 H 4.370741 3.173119 3.278962 3.131368 2.552470 21 H 2.765311 3.081380 2.209492 2.775590 3.297952 22 H 6.167585 5.463820 3.427257 2.129337 1.086102 23 H 5.422223 3.928657 3.668930 3.333844 2.201000 11 12 13 14 15 11 C 0.000000 12 C 1.559603 0.000000 13 C 2.555143 1.550621 0.000000 14 H 3.667125 3.486957 2.220626 0.000000 15 H 3.419015 3.845242 3.391039 2.474685 0.000000 16 H 2.215294 1.095915 2.199272 4.264467 4.911007 17 H 3.374886 2.209812 1.095694 2.529510 3.536567 18 H 3.230772 2.160663 1.082380 2.636485 4.330186 19 H 2.140433 1.094400 2.182499 4.065414 3.968434 20 H 2.091606 3.487896 3.991219 4.160085 3.925371 21 H 3.328558 4.024599 3.514429 2.477815 3.280992 22 H 2.285326 3.332494 3.955686 4.268802 2.532509 23 H 1.092559 2.189982 3.502855 4.759495 4.296679 16 17 18 19 20 16 H 0.000000 17 H 2.856718 0.000000 18 H 2.306785 1.714855 0.000000 19 H 1.759037 2.350017 2.931159 0.000000 20 H 3.920160 4.960191 4.434656 4.222832 0.000000 21 H 4.606507 4.373127 3.770338 4.883296 2.455286 22 H 4.255158 4.366151 4.930598 3.249546 3.011094 23 H 2.500783 4.260746 4.096383 2.506481 2.380209 21 22 23 21 H 0.000000 22 H 4.096497 0.000000 23 H 4.207356 2.541841 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148629 -0.834827 -0.732687 2 6 0 -0.107089 0.706406 -0.871480 3 6 0 -1.507297 -1.114979 -0.114967 4 8 0 -2.073022 -2.161569 0.016374 5 6 0 -1.392738 1.172441 -0.199772 6 8 0 -1.786078 2.292079 -0.035887 7 8 0 -2.120876 0.079623 0.254823 8 6 0 1.200799 1.245964 -0.168916 9 6 0 2.320632 0.456200 -0.809201 10 6 0 2.224871 -0.857729 -0.677193 11 6 0 1.013783 -1.307990 0.114013 12 6 0 1.135386 -0.626315 1.511472 13 6 0 1.127867 0.917309 1.364524 14 1 0 1.313571 2.317404 -0.349077 15 1 0 3.084806 0.949017 -1.404687 16 1 0 0.352200 -0.963438 2.199946 17 1 0 1.949558 1.387853 1.915846 18 1 0 0.238152 1.311927 1.838054 19 1 0 2.090470 -0.957889 1.930501 20 1 0 -0.066184 -1.376115 -1.675916 21 1 0 -0.155883 1.066943 -1.903626 22 1 0 2.894250 -1.564344 -1.159111 23 1 0 0.933349 -2.391303 0.230840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2645412 0.8994729 0.6753383 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.1152548222 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.748055040 A.U. after 14 cycles Convg = 0.4826D-08 -V/T = 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016285818 0.011831705 -0.006143589 2 6 -0.001079550 0.002010923 0.006812793 3 6 -0.006223527 -0.001004442 -0.007329234 4 8 0.002127605 -0.001904136 0.004756571 5 6 0.002188957 0.003273945 0.002306733 6 8 0.000051500 0.000221597 -0.000319319 7 8 0.001237594 -0.000504648 -0.000396379 8 6 -0.005181168 0.004797826 0.001193327 9 6 0.004516934 0.013868802 -0.005591776 10 6 0.001617068 -0.016373748 0.002891444 11 6 0.019256752 -0.006328572 0.013838677 12 6 0.000149188 -0.002013826 0.000971653 13 6 0.005140367 -0.007760906 -0.006411375 14 1 -0.002787558 0.000990585 0.001168330 15 1 0.000992083 0.000889698 0.001802090 16 1 -0.001389449 -0.000702023 -0.001217167 17 1 0.003671433 -0.003289869 -0.004029575 18 1 -0.009302855 0.006529094 -0.004848728 19 1 -0.001410096 -0.000924549 0.001686709 20 1 -0.005778490 0.001182502 -0.004002603 21 1 0.003246034 -0.002603234 -0.000267592 22 1 0.001523226 -0.000765648 0.002516434 23 1 0.003719771 -0.001421074 0.000612575 ------------------------------------------------------------------- Cartesian Forces: Max 0.019256752 RMS 0.005726764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024945682 RMS 0.003505045 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.57D-03 DEPred=-1.22D-02 R= 3.76D-01 Trust test= 3.76D-01 RLast= 5.33D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00698 0.00909 0.01219 0.01325 Eigenvalues --- 0.01823 0.02074 0.02155 0.02486 0.02990 Eigenvalues --- 0.03173 0.03425 0.04191 0.04320 0.04463 Eigenvalues --- 0.05033 0.05050 0.05415 0.05686 0.05962 Eigenvalues --- 0.06037 0.06420 0.07515 0.07732 0.07923 Eigenvalues --- 0.08108 0.08548 0.09135 0.10433 0.10883 Eigenvalues --- 0.13773 0.15698 0.15888 0.16248 0.17660 Eigenvalues --- 0.19407 0.21389 0.23977 0.24973 0.25112 Eigenvalues --- 0.25885 0.28159 0.28889 0.29762 0.33010 Eigenvalues --- 0.33833 0.33904 0.34219 0.34715 0.34987 Eigenvalues --- 0.35028 0.35048 0.35089 0.35101 0.35335 Eigenvalues --- 0.35675 0.36923 0.40541 0.43106 0.45308 Eigenvalues --- 0.48604 1.01472 1.04280 RFO step: Lambda=-6.33980028D-03 EMin= 4.61793736D-03 Quartic linear search produced a step of -0.33970. Iteration 1 RMS(Cart)= 0.04966881 RMS(Int)= 0.00133732 Iteration 2 RMS(Cart)= 0.00164928 RMS(Int)= 0.00045262 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00045262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92535 -0.00106 -0.01304 0.00365 -0.00920 2.91615 R2 2.86967 0.00077 -0.00119 0.00395 0.00251 2.87218 R3 2.86091 0.02495 0.11722 -0.01569 0.10075 2.96166 R4 2.06099 0.00176 0.00127 0.00215 0.00342 2.06441 R5 2.87913 -0.00007 -0.00678 -0.00759 -0.01415 2.86499 R6 2.98510 -0.00368 0.00904 -0.00995 0.00005 2.98515 R7 2.06810 -0.00007 0.00052 0.00022 0.00074 2.06884 R8 2.26187 0.00157 0.00021 0.00046 0.00068 2.26255 R9 2.63229 0.00083 0.00429 -0.00013 0.00407 2.63635 R10 2.26386 0.00021 0.00026 -0.00283 -0.00257 2.26129 R11 2.62603 0.00195 0.00210 0.00179 0.00405 2.63008 R12 2.85825 0.00460 0.00413 0.00358 0.00773 2.86598 R13 2.96679 -0.01149 -0.02506 -0.01269 -0.03750 2.92930 R14 2.06418 0.00006 -0.00084 0.00097 0.00013 2.06431 R15 2.50202 0.01698 0.01693 0.00891 0.02531 2.52733 R16 2.05401 -0.00002 0.00042 -0.00056 -0.00013 2.05388 R17 2.86309 0.00243 0.00103 0.00790 0.00847 2.87156 R18 2.05244 0.00077 0.00022 0.00097 0.00119 2.05362 R19 2.94722 -0.00336 -0.00939 -0.00554 -0.01502 2.93221 R20 2.06464 0.00101 0.00108 -0.00015 0.00093 2.06557 R21 2.93025 0.00237 0.00459 0.00537 0.01031 2.94055 R22 2.07098 0.00039 0.00036 0.00040 0.00076 2.07174 R23 2.06812 -0.00012 0.00032 -0.00099 -0.00067 2.06744 R24 2.07056 -0.00066 0.00100 -0.00154 -0.00054 2.07002 R25 2.04540 0.00920 0.01914 0.01613 0.03527 2.08068 A1 1.81744 0.00214 0.00244 0.00115 0.00402 1.82146 A2 1.91847 -0.00210 -0.01468 0.00332 -0.01228 1.90618 A3 1.99826 -0.00151 0.00448 -0.01304 -0.00818 1.99008 A4 1.98428 -0.00036 -0.00377 0.00478 0.00131 1.98559 A5 1.90485 -0.00158 0.00712 -0.01816 -0.01118 1.89367 A6 1.84474 0.00322 0.00395 0.02082 0.02512 1.86985 A7 1.81560 -0.00029 0.00270 0.00347 0.00574 1.82134 A8 1.89907 0.00387 0.01311 0.00449 0.01748 1.91656 A9 1.99474 -0.00205 0.00157 -0.02360 -0.02171 1.97302 A10 1.98024 -0.00284 -0.01667 -0.01237 -0.02866 1.95158 A11 1.85189 0.00222 0.01051 0.01145 0.02222 1.87411 A12 1.92181 -0.00111 -0.01148 0.01470 0.00339 1.92520 A13 2.25084 -0.00021 0.00122 -0.00207 -0.00040 2.25044 A14 1.92184 -0.00254 -0.00446 -0.00279 -0.00744 1.91440 A15 2.10896 0.00290 0.00361 0.00507 0.00914 2.11810 A16 2.24369 0.00012 -0.00349 -0.00460 -0.00840 2.23529 A17 1.92392 -0.00078 -0.00081 -0.00174 -0.00239 1.92153 A18 2.11552 0.00068 0.00431 0.00664 0.01064 2.12617 A19 1.93561 0.00136 -0.00229 0.00590 0.00364 1.93925 A20 1.81974 0.00716 0.01679 0.01042 0.02764 1.84738 A21 1.90122 -0.00546 -0.01413 -0.00403 -0.01917 1.88206 A22 1.92534 -0.00096 -0.01600 0.01897 0.00271 1.92805 A23 1.91619 -0.00219 -0.00434 -0.01047 -0.01442 1.90176 A24 1.94541 -0.00046 0.00680 0.00654 0.01239 1.95780 A25 1.95113 0.00203 0.01028 -0.01948 -0.00826 1.94287 A26 2.00691 -0.00043 0.00686 -0.00930 -0.00244 2.00447 A27 2.11262 -0.00035 -0.00648 0.00660 -0.00033 2.11229 A28 2.15966 0.00083 -0.00191 0.00826 0.00591 2.16557 A29 1.98756 -0.00317 -0.00422 0.00820 0.00356 1.99112 A30 2.16136 0.00218 -0.00072 0.00448 0.00358 2.16494 A31 2.13060 0.00103 0.00302 -0.00693 -0.00411 2.12649 A32 1.80165 0.00427 0.00024 0.03467 0.03527 1.83691 A33 2.00908 -0.00901 -0.01498 -0.05270 -0.06839 1.94070 A34 1.88933 0.00411 0.01174 0.00448 0.01635 1.90567 A35 1.85012 0.00180 -0.00081 0.01912 0.01923 1.86935 A36 1.99255 -0.00255 0.00212 -0.01246 -0.01104 1.98151 A37 1.92124 0.00103 0.00075 0.00622 0.00692 1.92815 A38 1.92817 -0.00259 -0.00294 -0.00736 -0.01152 1.91665 A39 1.95275 -0.00013 0.00543 -0.01557 -0.00915 1.94360 A40 1.85323 0.00090 -0.00556 0.01577 0.00992 1.86315 A41 1.94153 0.00157 0.00255 -0.00263 -0.00057 1.94096 A42 1.91997 0.00101 0.00277 0.00794 0.01180 1.93177 A43 1.86495 -0.00068 -0.00260 0.00354 0.00077 1.86572 A44 1.87626 0.00728 0.01406 0.01633 0.02994 1.90620 A45 1.94629 -0.00270 -0.00518 -0.02643 -0.03096 1.91533 A46 1.97053 -0.00780 0.00324 -0.02353 -0.02103 1.94951 A47 1.95648 -0.00338 -0.01235 -0.00503 -0.01713 1.93935 A48 1.90230 0.00214 0.00351 0.01465 0.01898 1.92128 A49 1.81289 0.00402 -0.00466 0.02381 0.01877 1.83166 D1 0.08935 0.00049 0.01330 -0.03385 -0.02081 0.06854 D2 2.20532 -0.00106 0.00182 -0.04415 -0.04245 2.16288 D3 -1.92201 -0.00099 -0.00195 -0.03820 -0.04022 -1.96223 D4 -2.04235 0.00077 0.02377 -0.04194 -0.01826 -2.06062 D5 0.07362 -0.00078 0.01230 -0.05224 -0.03990 0.03372 D6 2.22947 -0.00071 0.00852 -0.04629 -0.03767 2.19180 D7 2.16792 -0.00085 0.02633 -0.06240 -0.03622 2.13170 D8 -1.99929 -0.00240 0.01485 -0.07270 -0.05786 -2.05715 D9 0.15656 -0.00233 0.01108 -0.06675 -0.05563 0.10093 D10 2.94539 0.00238 0.01725 0.04637 0.06392 3.00931 D11 -0.13603 -0.00068 -0.01464 0.04206 0.02751 -0.10852 D12 -1.25015 0.00101 -0.00091 0.05374 0.05226 -1.19788 D13 1.95162 -0.00205 -0.03280 0.04943 0.01585 1.96747 D14 0.80428 0.00376 0.00655 0.07058 0.07704 0.88132 D15 -2.27714 0.00070 -0.02534 0.06626 0.04063 -2.23651 D16 -1.06665 0.00174 -0.00353 0.05651 0.05327 -1.01338 D17 0.94084 0.00228 -0.01123 0.07606 0.06405 1.00488 D18 3.09854 0.00047 -0.01197 0.05043 0.03830 3.13684 D19 -3.09595 0.00069 0.00505 0.04988 0.05561 -3.04034 D20 -1.08846 0.00123 -0.00265 0.06943 0.06638 -1.02207 D21 1.06924 -0.00058 -0.00339 0.04380 0.04064 1.10988 D22 1.09836 0.00070 -0.00420 0.05569 0.05177 1.15012 D23 3.10585 0.00124 -0.01190 0.07524 0.06254 -3.11480 D24 -1.01964 -0.00057 -0.01264 0.04961 0.03680 -0.98284 D25 3.11183 0.00113 -0.00713 0.04879 0.04157 -3.12979 D26 -0.01872 0.00005 -0.00770 0.01710 0.00933 -0.00939 D27 1.05097 -0.00188 -0.01587 0.04757 0.03179 1.08277 D28 -2.07957 -0.00297 -0.01644 0.01588 -0.00044 -2.08001 D29 -1.06136 -0.00031 0.00118 0.02890 0.03002 -1.03134 D30 2.09128 -0.00139 0.00061 -0.00279 -0.00221 2.08907 D31 0.93948 -0.00182 -0.01827 0.02973 0.01213 0.95161 D32 -1.10538 -0.00048 -0.01493 0.03830 0.02371 -1.08167 D33 3.03006 0.00125 -0.00920 0.05297 0.04474 3.07480 D34 2.95136 -0.00136 -0.01670 0.02971 0.01340 2.96476 D35 0.90650 -0.00001 -0.01336 0.03827 0.02498 0.93148 D36 -1.24124 0.00171 -0.00763 0.05295 0.04600 -1.19524 D37 -1.25929 -0.00117 -0.02131 0.04639 0.02510 -1.23419 D38 2.97904 0.00017 -0.01797 0.05496 0.03668 3.01572 D39 0.83130 0.00190 -0.01224 0.06963 0.05770 0.88900 D40 0.13149 0.00069 0.01000 -0.03278 -0.02290 0.10860 D41 -2.95561 -0.00197 -0.01892 -0.03643 -0.05574 -3.01135 D42 -0.06912 -0.00060 -0.00153 0.00886 0.00765 -0.06147 D43 3.08257 -0.00159 -0.00200 -0.02004 -0.02208 3.06049 D44 -1.02157 0.00160 0.00045 0.00529 0.00620 -1.01537 D45 2.02759 0.00234 -0.01403 0.06982 0.05611 2.08370 D46 1.01291 -0.00195 -0.00925 0.00127 -0.00837 1.00454 D47 -2.22112 -0.00121 -0.02374 0.06580 0.04154 -2.17958 D48 -3.09856 -0.00125 0.00578 -0.02673 -0.02074 -3.11930 D49 -0.04940 -0.00051 -0.00870 0.03780 0.02917 -0.02023 D50 1.12197 0.00378 0.02406 -0.04433 -0.02036 1.10161 D51 -3.01010 0.00278 0.01470 -0.05633 -0.04158 -3.05168 D52 -0.97669 0.00098 0.00745 -0.05918 -0.05114 -1.02783 D53 -0.86059 -0.00061 0.01405 -0.04896 -0.03528 -0.89588 D54 1.29052 -0.00160 0.00469 -0.06096 -0.05650 1.23402 D55 -2.95925 -0.00340 -0.00257 -0.06381 -0.06607 -3.02532 D56 -3.02899 0.00014 0.00098 -0.03597 -0.03507 -3.06406 D57 -0.87787 -0.00086 -0.00838 -0.04797 -0.05629 -0.93416 D58 1.15553 -0.00266 -0.01563 -0.05083 -0.06585 1.08968 D59 -0.01587 -0.00117 -0.00295 0.00489 0.00198 -0.01390 D60 3.03530 -0.00059 -0.02084 0.07520 0.05454 3.08984 D61 -3.06222 -0.00186 0.01234 -0.06147 -0.04927 -3.11149 D62 -0.01105 -0.00128 -0.00556 0.00885 0.00329 -0.00776 D63 1.10095 -0.00616 -0.01237 -0.02783 -0.04028 1.06068 D64 -1.01780 0.00120 0.00477 0.00668 0.01164 -1.00616 D65 -3.13562 0.00019 0.00311 -0.00691 -0.00372 -3.13934 D66 -1.95201 -0.00680 0.00550 -0.09740 -0.09198 -2.04399 D67 2.21242 0.00055 0.02265 -0.06289 -0.04006 2.17236 D68 0.09460 -0.00045 0.02098 -0.07648 -0.05542 0.03918 D69 -0.91642 -0.00120 0.01249 -0.08303 -0.06916 -0.98558 D70 1.25694 -0.00119 0.01760 -0.10329 -0.08477 1.17217 D71 -2.99773 -0.00154 0.01397 -0.09786 -0.08283 -3.08056 D72 1.06296 0.00050 0.00486 -0.05580 -0.05040 1.01256 D73 -3.04686 0.00051 0.00997 -0.07606 -0.06601 -3.11287 D74 -1.01835 0.00017 0.00634 -0.07063 -0.06407 -1.08242 D75 -3.05713 -0.00085 0.00738 -0.05518 -0.04731 -3.10445 D76 -0.88377 -0.00084 0.01249 -0.07545 -0.06293 -0.94670 D77 1.14474 -0.00119 0.00886 -0.07002 -0.06098 1.08376 D78 -0.13540 0.00123 -0.00952 0.06520 0.05685 -0.07855 D79 -2.28026 0.00176 -0.00450 0.09032 0.08633 -2.19393 D80 2.00595 -0.00252 0.00589 0.05535 0.06186 2.06781 D81 -2.31516 0.00217 -0.01627 0.09269 0.07732 -2.23785 D82 1.82317 0.00270 -0.01125 0.11781 0.10680 1.92997 D83 -0.17381 -0.00158 -0.00085 0.08284 0.08233 -0.09148 D84 1.90502 0.00139 -0.01641 0.08489 0.06914 1.97417 D85 -0.23983 0.00193 -0.01139 0.11000 0.09863 -0.14120 D86 -2.23681 -0.00235 -0.00100 0.07503 0.07415 -2.16266 Item Value Threshold Converged? Maximum Force 0.024946 0.000450 NO RMS Force 0.003505 0.000300 NO Maximum Displacement 0.233956 0.001800 NO RMS Displacement 0.050053 0.001200 NO Predicted change in Energy=-5.712497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217832 -0.922046 -0.643906 2 6 0 -0.060712 0.556803 -1.055808 3 6 0 -1.595618 -0.991379 -0.005957 4 8 0 -2.209988 -1.953366 0.355473 5 6 0 -1.314886 1.228267 -0.531692 6 8 0 -1.632062 2.377972 -0.629072 7 8 0 -2.130232 0.292959 0.098754 8 6 0 1.244851 1.159009 -0.401423 9 6 0 2.377428 0.238810 -0.814473 10 6 0 2.224844 -1.038865 -0.449898 11 6 0 0.948269 -1.313722 0.327202 12 6 0 0.968807 -0.395822 1.578072 13 6 0 1.078063 1.092804 1.138272 14 1 0 1.403278 2.185461 -0.739951 15 1 0 3.215987 0.609602 -1.398091 16 1 0 0.086612 -0.559543 2.208023 17 1 0 1.926774 1.586510 1.623926 18 1 0 0.192373 1.652830 1.476247 19 1 0 1.841013 -0.688886 2.169936 20 1 0 -0.188088 -1.622609 -1.481614 21 1 0 -0.042401 0.699794 -2.141060 22 1 0 2.921185 -1.832366 -0.707672 23 1 0 0.833786 -2.359888 0.622481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543160 0.000000 3 C 1.519895 2.419709 0.000000 4 O 2.455822 3.593334 1.197289 0.000000 5 C 2.416602 1.516085 2.298268 3.422142 0.000000 6 O 3.590318 2.442928 3.426678 4.479265 1.196622 7 O 2.384335 2.384436 1.395099 2.262353 1.391779 8 C 2.555197 1.579673 3.584526 4.711229 2.563985 9 C 2.848167 2.470606 4.236999 5.217163 3.833038 10 C 2.453152 2.852552 3.846462 4.599203 4.204315 11 C 1.567244 2.535670 2.585781 3.222504 3.510168 12 C 2.573366 2.984080 3.072477 3.745054 3.507709 13 C 2.985821 2.529446 3.577939 4.550077 2.921188 14 H 3.506255 2.212592 4.429948 5.602279 2.889293 15 H 3.834822 3.294951 5.258586 6.251799 4.654268 16 H 2.890950 3.452612 2.813910 3.263288 3.559002 17 H 4.004405 3.491615 4.659322 5.590393 3.909398 18 H 3.360551 2.770674 3.519330 4.475725 2.546351 19 H 3.494413 3.946357 4.078781 4.615386 4.575366 20 H 1.092440 2.224268 2.134749 2.751794 3.209286 21 H 2.214184 1.094784 3.135477 4.239147 2.118624 22 H 3.268973 3.836801 4.647707 5.241551 5.229029 23 H 2.185641 3.481934 2.858279 3.082388 4.338636 6 7 8 9 10 6 O 0.000000 7 O 2.263886 0.000000 8 C 3.132782 3.520142 0.000000 9 C 4.548230 4.599556 1.516611 0.000000 10 C 5.155831 4.587097 2.406945 1.337404 0.000000 11 C 4.604473 3.480055 2.594851 2.399223 1.519563 12 C 4.396582 3.502405 2.532213 2.848025 2.470586 13 C 3.481370 3.466050 1.550117 2.496171 2.895065 14 H 3.043459 4.095202 1.092385 2.178066 3.339966 15 H 5.217480 5.560833 2.276087 1.086866 2.144500 16 H 4.430794 3.176503 3.332289 3.875654 3.444754 17 H 4.285758 4.523132 2.179408 2.822265 3.358896 18 H 2.878674 3.023447 2.208442 3.467178 3.884095 19 H 5.413161 4.585259 3.222114 3.170972 2.670832 20 H 4.337802 3.152600 3.310214 3.239109 2.688389 21 H 2.762138 3.088902 2.212291 2.797841 3.320145 22 H 6.202030 5.539327 3.442704 2.144026 1.086731 23 H 5.485809 4.012143 3.687816 3.346774 2.197757 11 12 13 14 15 11 C 0.000000 12 C 1.551657 0.000000 13 C 2.542842 1.556074 0.000000 14 H 3.686479 3.496429 2.197131 0.000000 15 H 3.437784 3.862414 3.352215 2.490460 0.000000 16 H 2.201983 1.096317 2.203995 4.237831 4.915684 17 H 3.324201 2.202146 1.095407 2.494134 3.427683 18 H 3.269880 2.193215 1.101046 2.580993 4.300278 19 H 2.140813 1.094045 2.195642 4.113505 4.038248 20 H 2.158364 3.493578 3.980000 4.193316 4.071544 21 H 3.335864 4.006851 3.487680 2.502059 3.343236 22 H 2.287434 3.331676 3.919340 4.295115 2.554760 23 H 1.093050 2.188364 3.499541 4.779198 4.309926 16 17 18 19 20 16 H 0.000000 17 H 2.886679 0.000000 18 H 2.332654 1.741940 0.000000 19 H 1.759575 2.341562 2.946668 0.000000 20 H 3.849544 4.941201 4.429694 4.280527 0.000000 21 H 4.529580 4.340396 3.748107 4.905137 2.418605 22 H 4.261005 4.256045 4.935839 3.279474 3.211007 23 H 2.512659 4.215634 4.152376 2.490255 2.452554 21 22 23 21 H 0.000000 22 H 4.153225 0.000000 23 H 4.215034 2.530774 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156052 -0.815140 -0.782999 2 6 0 -0.109712 0.725237 -0.863221 3 6 0 -1.504938 -1.119393 -0.152112 4 8 0 -2.042845 -2.178159 0.000107 5 6 0 -1.387603 1.175669 -0.183060 6 8 0 -1.782508 2.293487 -0.020462 7 8 0 -2.118986 0.070054 0.240903 8 6 0 1.174037 1.261903 -0.115326 9 6 0 2.350572 0.536528 -0.739590 10 6 0 2.294025 -0.797396 -0.661496 11 6 0 1.064069 -1.324795 0.058317 12 6 0 1.064841 -0.701961 1.479483 13 6 0 1.061900 0.850600 1.375015 14 1 0 1.253737 2.346022 -0.223202 15 1 0 3.143658 1.084078 -1.242066 16 1 0 0.216151 -1.061119 2.073320 17 1 0 1.891675 1.285877 1.942400 18 1 0 0.152789 1.259252 1.842801 19 1 0 1.973103 -1.054005 1.977538 20 1 0 -0.107555 -1.312726 -1.754329 21 1 0 -0.135975 1.101856 -1.890850 22 1 0 3.032210 -1.464236 -1.098978 23 1 0 1.028088 -2.415571 0.118922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2665893 0.9034477 0.6733028 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 831.6670664202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753921755 A.U. after 13 cycles Convg = 0.4069D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002742016 0.002654057 0.003340680 2 6 0.003760755 0.000704711 0.003519155 3 6 -0.000501006 0.000016850 -0.002478986 4 8 0.000994313 0.000310649 0.002383652 5 6 -0.001352946 -0.000937543 -0.004109296 6 8 -0.001666550 0.002263094 0.002395651 7 8 -0.000292844 -0.000191578 0.000315705 8 6 -0.003598938 -0.002754233 -0.004225685 9 6 -0.000514315 0.001677775 -0.000883498 10 6 -0.002346980 -0.001585877 0.000419233 11 6 0.001047675 -0.000909741 -0.001724355 12 6 0.001004304 0.000171667 -0.000258417 13 6 -0.000219096 0.000068909 0.006189567 14 1 -0.002330844 0.000243192 -0.000093929 15 1 0.000457858 -0.000022278 0.000921381 16 1 -0.000570058 -0.000689950 -0.001117254 17 1 0.001270845 -0.001690709 -0.001402894 18 1 0.001768911 -0.000611632 -0.004788030 19 1 -0.000776572 0.000736830 0.001848711 20 1 -0.002255054 0.001030895 -0.001577981 21 1 0.001867750 -0.000173308 0.000483568 22 1 0.000408452 0.000007234 0.001490899 23 1 0.001102327 -0.000319015 -0.000647877 ------------------------------------------------------------------- Cartesian Forces: Max 0.006189567 RMS 0.001928982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005080568 RMS 0.001003729 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.87D-03 DEPred=-5.71D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 5.02D-01 DXNew= 7.1352D-01 1.5056D+00 Trust test= 1.03D+00 RLast= 5.02D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00735 0.00830 0.01179 0.01302 Eigenvalues --- 0.01765 0.02072 0.02164 0.02465 0.03032 Eigenvalues --- 0.03234 0.03454 0.04265 0.04383 0.04477 Eigenvalues --- 0.05044 0.05059 0.05360 0.05640 0.05815 Eigenvalues --- 0.05949 0.06549 0.07568 0.07736 0.07996 Eigenvalues --- 0.08030 0.08773 0.09406 0.10172 0.11090 Eigenvalues --- 0.13483 0.15792 0.15946 0.16150 0.17348 Eigenvalues --- 0.19504 0.22211 0.24792 0.24972 0.25433 Eigenvalues --- 0.26182 0.28322 0.29270 0.29678 0.31900 Eigenvalues --- 0.33796 0.33865 0.34219 0.34704 0.35025 Eigenvalues --- 0.35030 0.35086 0.35095 0.35193 0.35315 Eigenvalues --- 0.35667 0.37723 0.41442 0.43110 0.45314 Eigenvalues --- 0.48176 1.01514 1.04286 RFO step: Lambda=-2.45675109D-03 EMin= 4.48749151D-03 Quartic linear search produced a step of 0.23229. Iteration 1 RMS(Cart)= 0.03772843 RMS(Int)= 0.00121535 Iteration 2 RMS(Cart)= 0.00119358 RMS(Int)= 0.00045089 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00045089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91615 -0.00083 -0.00214 -0.00003 -0.00223 2.91392 R2 2.87218 -0.00043 0.00058 -0.00068 -0.00038 2.87181 R3 2.96166 -0.00010 0.02340 -0.01389 0.00927 2.97094 R4 2.06441 0.00049 0.00080 0.00167 0.00246 2.06688 R5 2.86499 0.00294 -0.00329 0.00756 0.00446 2.86945 R6 2.98515 -0.00508 0.00001 -0.01563 -0.01531 2.96984 R7 2.06884 -0.00047 0.00017 -0.00184 -0.00167 2.06718 R8 2.26255 -0.00004 0.00016 0.00005 0.00021 2.26276 R9 2.63635 -0.00043 0.00094 -0.00293 -0.00196 2.63439 R10 2.26129 0.00242 -0.00060 0.00118 0.00058 2.26187 R11 2.63008 0.00016 0.00094 -0.00053 0.00068 2.63076 R12 2.86598 -0.00048 0.00180 -0.00442 -0.00258 2.86339 R13 2.92930 -0.00044 -0.00871 0.01376 0.00514 2.93443 R14 2.06431 -0.00008 0.00003 -0.00023 -0.00020 2.06411 R15 2.52733 0.00122 0.00588 -0.00312 0.00260 2.52993 R16 2.05388 -0.00015 -0.00003 -0.00043 -0.00046 2.05342 R17 2.87156 -0.00244 0.00197 -0.00935 -0.00756 2.86400 R18 2.05362 -0.00010 0.00028 -0.00057 -0.00029 2.05333 R19 2.93221 0.00010 -0.00349 0.00168 -0.00186 2.93034 R20 2.06557 0.00001 0.00022 0.00007 0.00028 2.06585 R21 2.94055 -0.00102 0.00239 -0.00162 0.00083 2.94139 R22 2.07174 -0.00008 0.00018 -0.00023 -0.00005 2.07169 R23 2.06744 0.00018 -0.00016 0.00046 0.00031 2.06775 R24 2.07002 -0.00040 -0.00013 -0.00196 -0.00209 2.06793 R25 2.08068 -0.00320 0.00819 -0.01183 -0.00363 2.07704 A1 1.82146 0.00040 0.00093 0.00006 0.00113 1.82259 A2 1.90618 0.00065 -0.00285 0.00656 0.00327 1.90946 A3 1.99008 -0.00080 -0.00190 -0.00629 -0.00816 1.98191 A4 1.98559 -0.00073 0.00030 -0.00945 -0.00907 1.97652 A5 1.89367 -0.00022 -0.00260 -0.00739 -0.01008 1.88358 A6 1.86985 0.00062 0.00583 0.01522 0.02125 1.89110 A7 1.82134 -0.00026 0.00133 -0.00109 0.00042 1.82177 A8 1.91656 -0.00008 0.00406 -0.00464 -0.00087 1.91569 A9 1.97302 0.00010 -0.00504 0.00392 -0.00105 1.97197 A10 1.95158 0.00065 -0.00666 0.01665 0.01000 1.96158 A11 1.87411 0.00033 0.00516 0.00324 0.00834 1.88245 A12 1.92520 -0.00067 0.00079 -0.01622 -0.01536 1.90984 A13 2.25044 -0.00007 -0.00009 -0.00007 -0.00148 2.24896 A14 1.91440 0.00043 -0.00173 0.00320 0.00052 1.91493 A15 2.11810 -0.00035 0.00212 -0.00147 -0.00067 2.11743 A16 2.23529 0.00287 -0.00195 0.00881 0.00394 2.23923 A17 1.92153 -0.00078 -0.00056 -0.00065 -0.00270 1.91883 A18 2.12617 -0.00206 0.00247 -0.00565 -0.00603 2.12014 A19 1.93925 0.00022 0.00085 -0.00129 0.00069 1.93994 A20 1.84738 0.00158 0.00642 0.00079 0.00752 1.85490 A21 1.88206 -0.00065 -0.00445 0.01225 0.00739 1.88945 A22 1.92805 -0.00089 0.00063 -0.01742 -0.01688 1.91116 A23 1.90176 -0.00084 -0.00335 -0.00975 -0.01304 1.88872 A24 1.95780 0.00047 0.00288 0.01522 0.01786 1.97567 A25 1.94287 0.00034 -0.00192 -0.00100 -0.00263 1.94024 A26 2.00447 -0.00036 -0.00057 -0.00202 -0.00281 2.00166 A27 2.11229 0.00037 -0.00008 0.00369 0.00312 2.11541 A28 2.16557 0.00000 0.00137 -0.00035 0.00054 2.16611 A29 1.99112 -0.00003 0.00083 0.00364 0.00414 1.99526 A30 2.16494 0.00044 0.00083 0.00297 0.00353 2.16847 A31 2.12649 -0.00041 -0.00095 -0.00581 -0.00704 2.11945 A32 1.83691 0.00030 0.00819 0.00499 0.01335 1.85027 A33 1.94070 -0.00149 -0.01589 -0.01497 -0.03123 1.90947 A34 1.90567 0.00099 0.00380 0.00743 0.01130 1.91697 A35 1.86935 0.00077 0.00447 0.00824 0.01303 1.88238 A36 1.98151 -0.00071 -0.00257 -0.00832 -0.01124 1.97027 A37 1.92815 0.00008 0.00161 0.00202 0.00382 1.93197 A38 1.91665 -0.00119 -0.00268 -0.00047 -0.00420 1.91245 A39 1.94360 -0.00055 -0.00212 -0.01278 -0.01449 1.92911 A40 1.86315 0.00149 0.00230 0.01673 0.01915 1.88230 A41 1.94096 0.00099 -0.00013 -0.00372 -0.00400 1.93696 A42 1.93177 -0.00028 0.00274 0.00248 0.00570 1.93747 A43 1.86572 -0.00041 0.00018 -0.00139 -0.00126 1.86445 A44 1.90620 0.00129 0.00695 -0.00043 0.00580 1.91200 A45 1.91533 0.00015 -0.00719 -0.00473 -0.01156 1.90377 A46 1.94951 -0.00367 -0.00488 -0.01709 -0.02207 1.92743 A47 1.93935 -0.00073 -0.00398 -0.00092 -0.00459 1.93475 A48 1.92128 0.00149 0.00441 0.01030 0.01499 1.93626 A49 1.83166 0.00140 0.00436 0.01306 0.01707 1.84873 D1 0.06854 -0.00051 -0.00483 -0.02947 -0.03433 0.03421 D2 2.16288 0.00006 -0.00986 -0.01284 -0.02276 2.14012 D3 -1.96223 -0.00080 -0.00934 -0.03463 -0.04404 -2.00627 D4 -2.06062 -0.00022 -0.00424 -0.02177 -0.02598 -2.08659 D5 0.03372 0.00035 -0.00927 -0.00514 -0.01440 0.01932 D6 2.19180 -0.00051 -0.00875 -0.02692 -0.03568 2.15612 D7 2.13170 -0.00095 -0.00841 -0.04175 -0.05009 2.08161 D8 -2.05715 -0.00038 -0.01344 -0.02513 -0.03851 -2.09566 D9 0.10093 -0.00123 -0.01292 -0.04691 -0.05979 0.04114 D10 3.00931 0.00090 0.01485 0.09293 0.10789 3.11720 D11 -0.10852 0.00017 0.00639 0.01149 0.01806 -0.09046 D12 -1.19788 0.00156 0.01214 0.09589 0.10775 -1.09013 D13 1.96747 0.00082 0.00368 0.01445 0.01792 1.98539 D14 0.88132 0.00173 0.01790 0.10404 0.12187 1.00319 D15 -2.23651 0.00100 0.00944 0.02260 0.03204 -2.20447 D16 -1.01338 0.00023 0.01237 0.01010 0.02260 -0.99078 D17 1.00488 0.00058 0.01488 0.01529 0.02988 1.03477 D18 3.13684 0.00037 0.00890 0.01306 0.02184 -3.12451 D19 -3.04034 -0.00026 0.01292 0.01139 0.02451 -3.01583 D20 -1.02207 0.00009 0.01542 0.01659 0.03179 -0.99028 D21 1.10988 -0.00012 0.00944 0.01436 0.02375 1.13363 D22 1.15012 0.00003 0.01203 0.01596 0.02820 1.17833 D23 -3.11480 0.00038 0.01453 0.02116 0.03549 -3.07931 D24 -0.98284 0.00017 0.00855 0.01893 0.02744 -0.95540 D25 -3.12979 -0.00079 0.00966 -0.09688 -0.08746 3.06593 D26 -0.00939 0.00067 0.00217 0.03902 0.04105 0.03166 D27 1.08277 -0.00087 0.00739 -0.09919 -0.09184 0.99093 D28 -2.08001 0.00059 -0.00010 0.03670 0.03668 -2.04333 D29 -1.03134 -0.00066 0.00697 -0.09137 -0.08443 -1.11577 D30 2.08907 0.00080 -0.00051 0.04452 0.04408 2.13315 D31 0.95161 -0.00079 0.00282 0.00418 0.00720 0.95881 D32 -1.08167 -0.00030 0.00551 0.00919 0.01493 -1.06674 D33 3.07480 0.00024 0.01039 0.01323 0.02375 3.09854 D34 2.96476 -0.00078 0.00311 0.00979 0.01311 2.97787 D35 0.93148 -0.00029 0.00580 0.01480 0.02083 0.95231 D36 -1.19524 0.00025 0.01069 0.01883 0.02966 -1.16558 D37 -1.23419 -0.00039 0.00583 0.01386 0.01973 -1.21446 D38 3.01572 0.00009 0.00852 0.01886 0.02746 3.04318 D39 0.88900 0.00064 0.01340 0.02290 0.03628 0.92528 D40 0.10860 0.00024 -0.00532 0.01334 0.00788 0.11647 D41 -3.01135 -0.00043 -0.01295 -0.06086 -0.07398 -3.08533 D42 -0.06147 -0.00056 0.00178 -0.03353 -0.03155 -0.09303 D43 3.06049 0.00086 -0.00513 0.09257 0.08680 -3.13589 D44 -1.01537 0.00023 0.00144 -0.01206 -0.01048 -1.02584 D45 2.08370 0.00045 0.01303 0.02110 0.03441 2.11811 D46 1.00454 -0.00011 -0.00194 -0.00212 -0.00434 1.00020 D47 -2.17958 0.00011 0.00965 0.03105 0.04054 -2.13904 D48 -3.11930 0.00004 -0.00482 0.00002 -0.00499 -3.12429 D49 -0.02023 0.00026 0.00678 0.03319 0.03990 0.01966 D50 1.10161 0.00053 -0.00473 -0.03244 -0.03725 1.06436 D51 -3.05168 0.00055 -0.00966 -0.03687 -0.04656 -3.09823 D52 -1.02783 0.00019 -0.01188 -0.03387 -0.04549 -1.07332 D53 -0.89588 -0.00055 -0.00820 -0.03482 -0.04322 -0.93910 D54 1.23402 -0.00053 -0.01312 -0.03924 -0.05253 1.18149 D55 -3.02532 -0.00090 -0.01535 -0.03625 -0.05146 -3.07678 D56 -3.06406 -0.00079 -0.00815 -0.04661 -0.05492 -3.11899 D57 -0.93416 -0.00077 -0.01307 -0.05103 -0.06423 -0.99839 D58 1.08968 -0.00114 -0.01530 -0.04803 -0.06316 1.02652 D59 -0.01390 -0.00029 0.00046 0.01566 0.01611 0.00221 D60 3.08984 -0.00012 0.01267 0.03931 0.05224 -3.14111 D61 -3.11149 -0.00053 -0.01145 -0.01877 -0.03033 3.14137 D62 -0.00776 -0.00036 0.00076 0.00489 0.00580 -0.00196 D63 1.06068 -0.00158 -0.00936 -0.01882 -0.02814 1.03254 D64 -1.00616 -0.00038 0.00270 -0.00802 -0.00510 -1.01126 D65 -3.13934 -0.00057 -0.00086 -0.01110 -0.01191 3.13193 D66 -2.04399 -0.00176 -0.02137 -0.04210 -0.06339 -2.10738 D67 2.17236 -0.00056 -0.00931 -0.03130 -0.04035 2.13201 D68 0.03918 -0.00075 -0.01287 -0.03438 -0.04716 -0.00798 D69 -0.98558 -0.00016 -0.01606 -0.03556 -0.05105 -1.03662 D70 1.17217 -0.00013 -0.01969 -0.04951 -0.06883 1.10334 D71 -3.08056 -0.00004 -0.01924 -0.04815 -0.06699 3.13564 D72 1.01256 -0.00013 -0.01171 -0.03267 -0.04417 0.96840 D73 -3.11287 -0.00010 -0.01533 -0.04661 -0.06195 3.10836 D74 -1.08242 -0.00001 -0.01488 -0.04526 -0.06011 -1.14252 D75 -3.10445 -0.00046 -0.01099 -0.03627 -0.04703 3.13171 D76 -0.94670 -0.00043 -0.01462 -0.05021 -0.06481 -1.01151 D77 1.08376 -0.00034 -0.01417 -0.04885 -0.06297 1.02079 D78 -0.07855 0.00097 0.01321 0.04801 0.06150 -0.01706 D79 -2.19393 0.00039 0.02005 0.05480 0.07504 -2.11889 D80 2.06781 -0.00179 0.01437 0.03311 0.04755 2.11536 D81 -2.23785 0.00183 0.01796 0.06724 0.08549 -2.15235 D82 1.92997 0.00126 0.02481 0.07403 0.09903 2.02900 D83 -0.09148 -0.00093 0.01912 0.05233 0.07154 -0.01994 D84 1.97417 0.00190 0.01606 0.06977 0.08596 2.06013 D85 -0.14120 0.00132 0.02291 0.07656 0.09950 -0.04170 D86 -2.16266 -0.00086 0.01722 0.05486 0.07201 -2.09064 Item Value Threshold Converged? Maximum Force 0.005081 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.229038 0.001800 NO RMS Displacement 0.037867 0.001200 NO Predicted change in Energy=-1.544749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218988 -0.920882 -0.651964 2 6 0 -0.062976 0.556138 -1.066417 3 6 0 -1.583491 -0.985170 0.013972 4 8 0 -2.149641 -1.933403 0.476675 5 6 0 -1.328223 1.225611 -0.559824 6 8 0 -1.616302 2.386951 -0.590571 7 8 0 -2.121147 0.297488 0.109441 8 6 0 1.234496 1.156849 -0.414076 9 6 0 2.376079 0.249613 -0.825988 10 6 0 2.237008 -1.028609 -0.452974 11 6 0 0.959638 -1.321179 0.308381 12 6 0 0.934425 -0.409715 1.562645 13 6 0 1.084304 1.077772 1.129455 14 1 0 1.364589 2.189531 -0.745311 15 1 0 3.229371 0.633817 -1.378284 16 1 0 0.008791 -0.561948 2.129987 17 1 0 1.961979 1.533420 1.598035 18 1 0 0.221941 1.672566 1.462060 19 1 0 1.759070 -0.713445 2.214562 20 1 0 -0.224400 -1.614032 -1.498008 21 1 0 -0.021977 0.693462 -2.150891 22 1 0 2.961367 -1.809996 -0.666014 23 1 0 0.865539 -2.372509 0.592878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541979 0.000000 3 C 1.519695 2.419677 0.000000 4 O 2.454882 3.596264 1.197399 0.000000 5 C 2.417917 1.518447 2.298251 3.424678 0.000000 6 O 3.591381 2.447678 3.426040 4.482066 1.196931 7 O 2.383773 2.384451 1.394059 2.261094 1.392140 8 C 2.546797 1.571572 3.565463 4.668563 2.567781 9 C 2.852143 2.469971 4.231834 5.190822 3.839957 10 C 2.466398 2.859661 3.849174 4.574450 4.219455 11 C 1.572151 2.541678 2.582070 3.173446 3.531887 12 C 2.548754 2.973154 3.011551 3.607272 3.506956 13 C 2.977692 2.531839 3.552065 4.466732 2.948865 14 H 3.491576 2.192949 4.398456 5.553525 2.866144 15 H 3.851729 3.307998 5.265277 6.242216 4.668165 16 H 2.814244 3.387073 2.681791 3.045186 3.495434 17 H 3.980291 3.486377 4.628489 5.493790 3.946711 18 H 3.374832 2.778629 3.524217 4.427007 2.586656 19 H 3.488942 3.961882 4.011128 4.448210 4.581324 20 H 1.093744 2.218550 2.128069 2.776315 3.187818 21 H 2.211719 1.093903 3.153214 4.281527 2.126254 22 H 3.302329 3.860772 4.668881 5.238642 5.256117 23 H 2.198420 3.491758 2.873602 3.049201 4.368956 6 7 8 9 10 6 O 0.000000 7 O 2.260694 0.000000 8 C 3.109880 3.503271 0.000000 9 C 4.534616 4.593731 1.515243 0.000000 10 C 5.151017 4.590028 2.404739 1.338780 0.000000 11 C 4.603673 3.485814 2.595788 2.400101 1.515563 12 C 4.354754 3.456654 2.539998 2.866819 2.478401 13 C 3.459149 3.453142 1.552836 2.485617 2.875700 14 H 2.991426 4.057188 1.092278 2.189270 3.347088 15 H 5.212919 5.563676 2.276574 1.086624 2.145843 16 H 4.328783 3.059064 3.305884 3.873044 3.443023 17 H 4.280491 4.518335 2.172470 2.774081 3.293367 18 H 2.846537 3.034877 2.193425 3.449677 3.876105 19 H 5.373486 4.528753 3.268472 3.248557 2.728278 20 H 4.332285 3.136152 3.313770 3.269140 2.737398 21 H 2.800781 3.110049 2.193167 2.775436 3.309300 22 H 6.210886 5.556506 3.442052 2.147124 1.086576 23 H 5.496594 4.035206 3.688693 3.342220 2.186504 11 12 13 14 15 11 C 0.000000 12 C 1.550671 0.000000 13 C 2.538636 1.556514 0.000000 14 H 3.687727 3.502539 2.197570 0.000000 15 H 3.437810 3.873603 3.329740 2.509644 0.000000 16 H 2.190614 1.096289 2.201471 4.204302 4.910189 17 H 3.288864 2.198385 1.094301 2.505718 3.357684 18 H 3.292063 2.203099 1.099124 2.538775 4.265113 19 H 2.154520 1.094206 2.200278 4.164580 4.109190 20 H 2.179621 3.487241 3.982723 4.190290 4.122583 21 H 3.327215 3.990244 3.483134 2.477185 3.342416 22 H 2.279321 3.322078 3.884106 4.307226 2.559566 23 H 1.093201 2.190377 3.498602 4.780377 4.302462 16 17 18 19 20 16 H 0.000000 17 H 2.913500 0.000000 18 H 2.341925 1.750880 0.000000 19 H 1.758857 2.338735 2.936336 0.000000 20 H 3.784654 4.926681 4.445553 4.304461 0.000000 21 H 4.461268 4.323893 3.751206 4.920233 2.406607 22 H 4.253580 4.159702 4.915423 3.308422 3.298443 23 H 2.524847 4.179570 4.187162 2.486112 2.476905 21 22 23 21 H 0.000000 22 H 4.168033 0.000000 23 H 4.209053 2.508729 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139141 -0.795780 -0.819579 2 6 0 -0.107962 0.745165 -0.866651 3 6 0 -1.483513 -1.128343 -0.193851 4 8 0 -1.964883 -2.202568 0.025439 5 6 0 -1.414433 1.168731 -0.219035 6 8 0 -1.794658 2.276263 0.028852 7 8 0 -2.120176 0.046051 0.204722 8 6 0 1.147584 1.275365 -0.084136 9 6 0 2.351253 0.589043 -0.697411 10 6 0 2.320453 -0.748266 -0.642765 11 6 0 1.082633 -1.317475 0.021114 12 6 0 1.004568 -0.738266 1.457430 13 6 0 1.028504 0.816797 1.394659 14 1 0 1.189676 2.364382 -0.157216 15 1 0 3.162384 1.162375 -1.137988 16 1 0 0.103073 -1.096654 1.968032 17 1 0 1.874317 1.216601 1.962332 18 1 0 0.126800 1.242518 1.857007 19 1 0 1.860973 -1.121371 2.020536 20 1 0 -0.102581 -1.264083 -1.807319 21 1 0 -0.095129 1.141217 -1.886259 22 1 0 3.101373 -1.394365 -1.034385 23 1 0 1.077167 -2.410412 0.044486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2678176 0.9133051 0.6777437 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 833.0885350489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754913722 A.U. after 13 cycles Convg = 0.4956D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001386246 -0.000552028 -0.000530805 2 6 0.000307395 -0.001672251 -0.001676935 3 6 0.003558132 0.000976271 0.006411098 4 8 -0.001033161 -0.000464186 -0.001394774 5 6 0.005994883 0.001569010 0.009335760 6 8 -0.003558982 0.001319909 -0.003290077 7 8 -0.003046419 -0.001170300 -0.005295900 8 6 -0.003526185 -0.001716914 -0.001822844 9 6 0.000179325 0.000851236 0.000106740 10 6 -0.001305375 0.000478444 0.000156435 11 6 -0.002301796 -0.000760851 -0.002388519 12 6 0.000659176 0.001125726 0.000179588 13 6 -0.000097205 0.000809390 0.003245121 14 1 0.000018348 0.000110802 0.000179907 15 1 0.000194518 -0.000070810 0.000207049 16 1 0.000144021 -0.000743891 -0.000380644 17 1 0.000658040 -0.000509431 -0.000555135 18 1 0.001485317 -0.001002617 -0.001856393 19 1 -0.000408280 0.000838092 0.000892180 20 1 0.000027944 0.000753669 -0.000739928 21 1 0.001150495 -0.000510569 -0.000366897 22 1 0.000141301 0.000178010 0.000207298 23 1 -0.000627739 0.000163290 -0.000622326 ------------------------------------------------------------------- Cartesian Forces: Max 0.009335760 RMS 0.002138313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003040072 RMS 0.000757074 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -9.92D-04 DEPred=-1.54D-03 R= 6.42D-01 SS= 1.41D+00 RLast= 4.92D-01 DXNew= 1.2000D+00 1.4773D+00 Trust test= 6.42D-01 RLast= 4.92D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.00660 0.01006 0.01087 0.01726 Eigenvalues --- 0.02066 0.02129 0.02452 0.02676 0.03085 Eigenvalues --- 0.03245 0.03549 0.04336 0.04411 0.04462 Eigenvalues --- 0.05041 0.05089 0.05349 0.05643 0.05751 Eigenvalues --- 0.05881 0.06586 0.07523 0.07766 0.07922 Eigenvalues --- 0.08023 0.08781 0.09269 0.10104 0.10998 Eigenvalues --- 0.13330 0.15851 0.15944 0.16037 0.17357 Eigenvalues --- 0.19541 0.22203 0.24843 0.24863 0.25281 Eigenvalues --- 0.26156 0.28007 0.29155 0.29645 0.31332 Eigenvalues --- 0.33774 0.33861 0.34219 0.34689 0.35025 Eigenvalues --- 0.35033 0.35085 0.35093 0.35193 0.35328 Eigenvalues --- 0.35661 0.36871 0.41005 0.43089 0.45305 Eigenvalues --- 0.48218 1.01223 1.04290 RFO step: Lambda=-2.18143333D-03 EMin= 3.75994364D-03 Quartic linear search produced a step of -0.21486. Iteration 1 RMS(Cart)= 0.02804623 RMS(Int)= 0.00114532 Iteration 2 RMS(Cart)= 0.00092565 RMS(Int)= 0.00055024 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00055024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91392 -0.00070 0.00048 -0.00405 -0.00369 2.91023 R2 2.87181 -0.00007 0.00008 0.00057 -0.00015 2.87165 R3 2.97094 -0.00304 -0.00199 -0.00803 -0.01011 2.96083 R4 2.06688 0.00010 -0.00053 0.00257 0.00204 2.06892 R5 2.86945 0.00148 -0.00096 0.00982 0.00965 2.87910 R6 2.96984 -0.00229 0.00329 -0.02506 -0.02174 2.94810 R7 2.06718 0.00034 0.00036 -0.00036 0.00000 2.06718 R8 2.26276 0.00032 -0.00004 0.00017 0.00013 2.26288 R9 2.63439 -0.00002 0.00042 -0.00112 -0.00115 2.63324 R10 2.26187 0.00222 -0.00013 0.00232 0.00219 2.26407 R11 2.63076 0.00025 -0.00015 0.00037 0.00070 2.63146 R12 2.86339 -0.00087 0.00056 -0.00062 0.00008 2.86347 R13 2.93443 0.00030 -0.00110 0.00270 0.00152 2.93596 R14 2.06411 0.00005 0.00004 0.00051 0.00055 2.06466 R15 2.52993 -0.00041 -0.00056 0.00270 0.00226 2.53218 R16 2.05342 0.00002 0.00010 -0.00072 -0.00063 2.05280 R17 2.86400 -0.00078 0.00162 -0.00929 -0.00771 2.85629 R18 2.05333 -0.00008 0.00006 -0.00031 -0.00025 2.05309 R19 2.93034 0.00127 0.00040 0.00394 0.00440 2.93474 R20 2.06585 -0.00027 -0.00006 -0.00066 -0.00072 2.06513 R21 2.94139 -0.00056 -0.00018 0.00109 0.00088 2.94226 R22 2.07169 -0.00022 0.00001 -0.00056 -0.00054 2.07114 R23 2.06775 -0.00001 -0.00007 0.00028 0.00021 2.06796 R24 2.06793 0.00008 0.00045 -0.00161 -0.00116 2.06677 R25 2.07704 -0.00226 0.00078 -0.01060 -0.00981 2.06723 A1 1.82259 0.00028 -0.00024 0.00308 0.00222 1.82482 A2 1.90946 0.00032 -0.00070 0.00913 0.00856 1.91802 A3 1.98191 -0.00055 0.00175 -0.01532 -0.01358 1.96834 A4 1.97652 -0.00060 0.00195 -0.01284 -0.01051 1.96601 A5 1.88358 0.00027 0.00217 -0.00819 -0.00592 1.87767 A6 1.89110 0.00024 -0.00457 0.02203 0.01744 1.90854 A7 1.82177 0.00011 -0.00009 -0.00013 -0.00002 1.82175 A8 1.91569 0.00019 0.00019 -0.00478 -0.00470 1.91099 A9 1.97197 -0.00039 0.00023 -0.00410 -0.00406 1.96791 A10 1.96158 -0.00033 -0.00215 0.00773 0.00566 1.96724 A11 1.88245 0.00049 -0.00179 0.01468 0.01285 1.89530 A12 1.90984 -0.00008 0.00330 -0.01217 -0.00891 1.90093 A13 2.24896 0.00021 0.00032 -0.00103 -0.00008 2.24888 A14 1.91493 0.00008 -0.00011 0.00516 0.00303 1.91795 A15 2.11743 -0.00015 0.00015 -0.00188 -0.00110 2.11633 A16 2.23923 0.00194 -0.00085 0.01606 0.01140 2.25063 A17 1.91883 -0.00060 0.00058 0.00055 -0.00168 1.91715 A18 2.12014 -0.00100 0.00129 -0.00376 -0.00618 2.11396 A19 1.93994 0.00037 -0.00015 0.00397 0.00298 1.94292 A20 1.85490 0.00007 -0.00162 0.01420 0.01257 1.86747 A21 1.88945 0.00016 -0.00159 0.00703 0.00548 1.89493 A22 1.91116 0.00026 0.00363 -0.01231 -0.00871 1.90245 A23 1.88872 -0.00015 0.00280 -0.01601 -0.01326 1.87546 A24 1.97567 -0.00016 -0.00384 0.01416 0.01028 1.98595 A25 1.94024 -0.00016 0.00057 -0.00627 -0.00567 1.93458 A26 2.00166 -0.00039 0.00060 -0.00373 -0.00308 1.99857 A27 2.11541 0.00033 -0.00067 0.00378 0.00299 2.11840 A28 2.16611 0.00006 -0.00012 -0.00014 -0.00037 2.16574 A29 1.99526 0.00040 -0.00089 0.00301 0.00198 1.99724 A30 2.16847 -0.00032 -0.00076 0.00375 0.00293 2.17140 A31 2.11945 -0.00009 0.00151 -0.00670 -0.00524 2.11421 A32 1.85027 -0.00012 -0.00287 0.01373 0.01074 1.86101 A33 1.90947 0.00022 0.00671 -0.02741 -0.02072 1.88875 A34 1.91697 -0.00023 -0.00243 0.00551 0.00318 1.92015 A35 1.88238 -0.00030 -0.00280 0.00702 0.00429 1.88667 A36 1.97027 0.00019 0.00241 -0.00816 -0.00570 1.96457 A37 1.93197 0.00023 -0.00082 0.00839 0.00750 1.93948 A38 1.91245 -0.00047 0.00090 -0.00569 -0.00486 1.90759 A39 1.92911 -0.00048 0.00311 -0.01915 -0.01601 1.91311 A40 1.88230 0.00100 -0.00412 0.02801 0.02391 1.90621 A41 1.93696 0.00060 0.00086 0.00044 0.00113 1.93808 A42 1.93747 -0.00036 -0.00122 0.00186 0.00067 1.93815 A43 1.86445 -0.00028 0.00027 -0.00477 -0.00442 1.86003 A44 1.91200 0.00010 -0.00125 0.00382 0.00243 1.91443 A45 1.90377 0.00003 0.00248 -0.00973 -0.00718 1.89659 A46 1.92743 -0.00101 0.00474 -0.03729 -0.03247 1.89496 A47 1.93475 0.00013 0.00099 -0.00041 0.00061 1.93537 A48 1.93626 0.00030 -0.00322 0.01772 0.01438 1.95064 A49 1.84873 0.00045 -0.00367 0.02551 0.02160 1.87034 D1 0.03421 -0.00004 0.00738 -0.02398 -0.01644 0.01777 D2 2.14012 -0.00026 0.00489 -0.01738 -0.01218 2.12794 D3 -2.00627 -0.00050 0.00946 -0.03941 -0.02976 -2.03603 D4 -2.08659 0.00034 0.00558 -0.01532 -0.00975 -2.09634 D5 0.01932 0.00011 0.00309 -0.00871 -0.00549 0.01383 D6 2.15612 -0.00012 0.00767 -0.03075 -0.02307 2.13305 D7 2.08161 0.00018 0.01076 -0.03982 -0.02907 2.05254 D8 -2.09566 -0.00005 0.00827 -0.03322 -0.02481 -2.12047 D9 0.04114 -0.00028 0.01285 -0.05526 -0.04239 -0.00125 D10 3.11720 -0.00121 -0.02318 0.03988 0.01666 3.13385 D11 -0.09046 0.00135 -0.00388 0.07947 0.07539 -0.01507 D12 -1.09013 -0.00096 -0.02315 0.04607 0.02282 -1.06731 D13 1.98539 0.00160 -0.00385 0.08565 0.08156 2.06695 D14 1.00319 -0.00085 -0.02618 0.06011 0.03412 1.03731 D15 -2.20447 0.00170 -0.00688 0.09969 0.09285 -2.11162 D16 -0.99078 0.00023 -0.00486 0.01908 0.01412 -0.97666 D17 1.03477 -0.00008 -0.00642 0.02112 0.01453 1.04930 D18 -3.12451 0.00020 -0.00469 0.01744 0.01259 -3.11191 D19 -3.01583 0.00003 -0.00527 0.01703 0.01218 -3.00365 D20 -0.99028 -0.00028 -0.00683 0.01907 0.01259 -0.97770 D21 1.13363 0.00000 -0.00510 0.01539 0.01065 1.14428 D22 1.17833 -0.00009 -0.00606 0.02031 0.01439 1.19272 D23 -3.07931 -0.00040 -0.00762 0.02235 0.01480 -3.06451 D24 -0.95540 -0.00013 -0.00590 0.01867 0.01286 -0.94253 D25 3.06593 0.00229 0.01879 0.09891 0.11813 -3.09912 D26 0.03166 -0.00130 -0.00882 -0.03848 -0.04723 -0.01557 D27 0.99093 0.00216 0.01973 0.10070 0.12084 1.11178 D28 -2.04333 -0.00142 -0.00788 -0.03669 -0.04452 -2.08786 D29 -1.11577 0.00214 0.01814 0.10124 0.11971 -0.99606 D30 2.13315 -0.00145 -0.00947 -0.03616 -0.04565 2.08749 D31 0.95881 -0.00006 -0.00155 0.00013 -0.00153 0.95728 D32 -1.06674 0.00000 -0.00321 0.00804 0.00472 -1.06202 D33 3.09854 -0.00005 -0.00510 0.01877 0.01351 3.11205 D34 2.97787 0.00001 -0.00282 0.00158 -0.00115 2.97671 D35 0.95231 0.00006 -0.00448 0.00949 0.00510 0.95741 D36 -1.16558 0.00001 -0.00637 0.02021 0.01388 -1.15170 D37 -1.21446 0.00036 -0.00424 0.01678 0.01260 -1.20186 D38 3.04318 0.00042 -0.00590 0.02468 0.01885 3.06203 D39 0.92528 0.00037 -0.00780 0.03541 0.02763 0.95291 D40 0.11647 -0.00226 -0.00169 -0.10932 -0.11080 0.00567 D41 -3.08533 0.00009 0.01590 -0.07323 -0.05727 3.14058 D42 -0.09303 0.00226 0.00678 0.09310 0.09960 0.00658 D43 -3.13589 -0.00125 -0.01865 -0.03470 -0.05184 3.09545 D44 -1.02584 0.00041 0.00225 -0.00241 -0.00015 -1.02599 D45 2.11811 0.00024 -0.00739 0.03643 0.02912 2.14723 D46 1.00020 0.00056 0.00093 0.00519 0.00605 1.00625 D47 -2.13904 0.00039 -0.00871 0.04404 0.03532 -2.10372 D48 -3.12429 0.00014 0.00107 -0.00497 -0.00401 -3.12830 D49 0.01966 -0.00004 -0.00857 0.03388 0.02525 0.04492 D50 1.06436 -0.00050 0.00800 -0.02954 -0.02160 1.04276 D51 -3.09823 -0.00027 0.01000 -0.03377 -0.02385 -3.12208 D52 -1.07332 -0.00028 0.00977 -0.02976 -0.02003 -1.09335 D53 -0.93910 -0.00060 0.00929 -0.04155 -0.03226 -0.97136 D54 1.18149 -0.00036 0.01129 -0.04579 -0.03450 1.14699 D55 -3.07678 -0.00037 0.01106 -0.04177 -0.03068 -3.10747 D56 -3.11899 -0.00019 0.01180 -0.04402 -0.03227 3.13193 D57 -0.99839 0.00005 0.01380 -0.04826 -0.03452 -1.03291 D58 1.02652 0.00004 0.01357 -0.04424 -0.03070 0.99582 D59 0.00221 -0.00007 -0.00346 0.00949 0.00601 0.00822 D60 -3.14111 -0.00016 -0.01122 0.04655 0.03540 -3.10571 D61 3.14137 0.00011 0.00652 -0.03063 -0.02416 3.11721 D62 -0.00196 0.00002 -0.00125 0.00642 0.00523 0.00328 D63 1.03254 -0.00021 0.00605 -0.02691 -0.02086 1.01168 D64 -1.01126 -0.00025 0.00110 -0.00557 -0.00440 -1.01566 D65 3.13193 -0.00045 0.00256 -0.01584 -0.01320 3.11873 D66 -2.10738 -0.00012 0.01362 -0.06282 -0.04920 -2.15657 D67 2.13201 -0.00016 0.00867 -0.04148 -0.03274 2.09927 D68 -0.00798 -0.00037 0.01013 -0.05175 -0.04154 -0.04952 D69 -1.03662 0.00012 0.01097 -0.03869 -0.02757 -1.06419 D70 1.10334 0.00024 0.01479 -0.05464 -0.03972 1.06362 D71 3.13564 0.00022 0.01439 -0.05462 -0.04019 3.09545 D72 0.96840 -0.00007 0.00949 -0.03292 -0.02338 0.94501 D73 3.10836 0.00005 0.01331 -0.04887 -0.03553 3.07283 D74 -1.14252 0.00003 0.01291 -0.04885 -0.03601 -1.17853 D75 3.13171 0.00011 0.01010 -0.03298 -0.02274 3.10897 D76 -1.01151 0.00024 0.01392 -0.04893 -0.03489 -1.04640 D77 1.02079 0.00022 0.01353 -0.04891 -0.03536 0.98543 D78 -0.01706 0.00017 -0.01321 0.05199 0.03882 0.02176 D79 -2.11889 -0.00002 -0.01612 0.06187 0.04578 -2.07311 D80 2.11536 -0.00084 -0.01022 0.01936 0.00903 2.12439 D81 -2.15235 0.00069 -0.01837 0.07969 0.06141 -2.09094 D82 2.02900 0.00051 -0.02128 0.08958 0.06837 2.09738 D83 -0.01994 -0.00032 -0.01537 0.04707 0.03163 0.01169 D84 2.06013 0.00089 -0.01847 0.08418 0.06578 2.12590 D85 -0.04170 0.00070 -0.02138 0.09406 0.07274 0.03104 D86 -2.09064 -0.00013 -0.01547 0.05155 0.03599 -2.05465 Item Value Threshold Converged? Maximum Force 0.003040 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.123116 0.001800 NO RMS Displacement 0.027979 0.001200 NO Predicted change in Energy=-1.412065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216311 -0.909751 -0.643782 2 6 0 -0.063722 0.566460 -1.055130 3 6 0 -1.565932 -0.974874 0.051565 4 8 0 -2.116694 -1.921640 0.535528 5 6 0 -1.330684 1.236218 -0.537973 6 8 0 -1.681452 2.375889 -0.654324 7 8 0 -2.146258 0.291664 0.079878 8 6 0 1.232288 1.153796 -0.415440 9 6 0 2.378311 0.253448 -0.830278 10 6 0 2.242658 -1.026490 -0.457601 11 6 0 0.966739 -1.326635 0.295084 12 6 0 0.926931 -0.422326 1.557007 13 6 0 1.105411 1.064402 1.130429 14 1 0 1.348712 2.191597 -0.736573 15 1 0 3.242600 0.645300 -1.358946 16 1 0 -0.022259 -0.569051 2.084953 17 1 0 2.004642 1.494075 1.580887 18 1 0 0.259417 1.681528 1.446867 19 1 0 1.718589 -0.731105 2.246549 20 1 0 -0.253833 -1.587437 -1.502835 21 1 0 -0.016070 0.700677 -2.139721 22 1 0 2.981470 -1.801356 -0.642276 23 1 0 0.876897 -2.382059 0.563900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540029 0.000000 3 C 1.519614 2.420149 0.000000 4 O 2.454821 3.596600 1.197466 0.000000 5 C 2.420372 1.523555 2.300397 3.426701 0.000000 6 O 3.597524 2.460026 3.426257 4.480395 1.198093 7 O 2.385744 2.387616 1.393449 2.259913 1.392509 8 C 2.531562 1.560067 3.546741 4.645248 2.567223 9 C 2.849540 2.472258 4.224154 5.177017 3.848106 10 C 2.468769 2.865993 3.842821 4.559775 4.230257 11 C 1.566802 2.543370 2.568552 3.149508 3.541235 12 C 2.527461 2.963503 2.964124 3.543306 3.498076 13 C 2.965140 2.528138 3.529684 4.433093 2.957641 14 H 3.475093 2.176584 4.375255 5.526844 2.851553 15 H 3.859236 3.321187 5.266544 6.237006 4.683813 16 H 2.756761 3.339345 2.585012 2.935451 3.442486 17 H 3.957293 3.476662 4.602557 5.453925 3.959855 18 H 3.363310 2.758221 3.512156 4.411265 2.581920 19 H 3.482782 3.970062 3.957961 4.365131 4.574056 20 H 1.094823 2.208133 2.124382 2.781522 3.172316 21 H 2.207127 1.093903 3.164061 4.294896 2.140236 22 H 3.319754 3.879457 4.673687 5.233829 5.275642 23 H 2.195744 3.492819 2.865322 3.028923 4.379436 6 7 8 9 10 6 O 0.000000 7 O 2.258116 0.000000 8 C 3.168668 3.521815 0.000000 9 C 4.584473 4.615362 1.515284 0.000000 10 C 5.197453 4.614000 2.403388 1.339974 0.000000 11 C 4.650051 3.515103 2.593819 2.399090 1.511486 12 C 4.418558 3.483703 2.543217 2.874422 2.480886 13 C 3.559768 3.503445 1.553641 2.474326 2.861293 14 H 3.036878 4.060930 1.092571 2.196651 3.351574 15 H 5.266661 5.588833 2.278184 1.086293 2.146436 16 H 4.350774 3.045082 3.285431 3.864947 3.435649 17 H 4.400120 4.574799 2.167404 2.737243 3.250435 18 H 2.943487 3.096393 2.166372 3.422647 3.859223 19 H 5.443231 4.547259 3.297807 3.297187 2.770258 20 H 4.297210 3.101173 3.302323 3.281672 2.763990 21 H 2.790382 3.103484 2.176433 2.765451 3.303708 22 H 6.260380 5.585322 3.441513 2.149736 1.086446 23 H 5.537805 4.064792 3.686147 3.338244 2.178608 11 12 13 14 15 11 C 0.000000 12 C 1.553000 0.000000 13 C 2.536550 1.556979 0.000000 14 H 3.686214 3.502999 2.194415 0.000000 15 H 3.435678 3.873619 3.307598 2.522933 0.000000 16 H 2.180753 1.096001 2.202482 4.178726 4.898407 17 H 3.269088 2.198778 1.093685 2.507469 3.300844 18 H 3.297871 2.209957 1.093930 2.492818 4.224421 19 H 2.174431 1.094319 2.201263 4.192614 4.149300 20 H 2.188681 3.480563 3.976665 4.175692 4.151007 21 H 3.317255 3.976957 3.476190 2.460548 3.351359 22 H 2.272255 3.310543 3.856766 4.314912 2.562797 23 H 1.092819 2.197570 3.500180 4.778302 4.296369 16 17 18 19 20 16 H 0.000000 17 H 2.935797 0.000000 18 H 2.356184 1.760372 0.000000 19 H 1.755827 2.340162 2.930780 0.000000 20 H 3.736704 4.909762 4.432865 4.322225 0.000000 21 H 4.411363 4.307631 3.728482 4.929342 2.386969 22 H 4.240134 4.093471 4.889229 3.329506 3.354624 23 H 2.531616 4.162990 4.204004 2.503078 2.486235 21 22 23 21 H 0.000000 22 H 4.181837 0.000000 23 H 4.196453 2.494254 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116943 -0.767618 -0.830261 2 6 0 -0.124457 0.772390 -0.832848 3 6 0 -1.437944 -1.154865 -0.186659 4 8 0 -1.878927 -2.248048 0.024074 5 6 0 -1.441977 1.145425 -0.164863 6 8 0 -1.909565 2.232242 0.023861 7 8 0 -2.143740 -0.008696 0.173686 8 6 0 1.118037 1.300318 -0.050985 9 6 0 2.340956 0.666532 -0.682546 10 6 0 2.344474 -0.673321 -0.664883 11 6 0 1.121961 -1.293396 -0.028050 12 6 0 1.016659 -0.765630 1.428722 13 6 0 1.033501 0.791193 1.414431 14 1 0 1.121184 2.392400 -0.083537 15 1 0 3.149437 1.272272 -1.081884 16 1 0 0.098713 -1.145044 1.892013 17 1 0 1.893479 1.176972 1.969192 18 1 0 0.135805 1.210805 1.877841 19 1 0 1.850024 -1.162305 2.016673 20 1 0 -0.103194 -1.193116 -1.838923 21 1 0 -0.113582 1.193829 -1.842252 22 1 0 3.154439 -1.290240 -1.044004 23 1 0 1.145948 -2.385723 -0.050433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2730706 0.9091226 0.6740213 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.9710605882 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755303060 A.U. after 13 cycles Convg = 0.6212D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057502 -0.001494542 0.000524651 2 6 0.001572347 -0.001112294 0.003849573 3 6 -0.000925135 0.000060904 -0.000177993 4 8 -0.000058033 -0.000295935 0.000154206 5 6 -0.004614034 -0.001303052 -0.009007058 6 8 0.002448296 0.000261053 0.002719038 7 8 0.001682469 -0.000002334 0.001641606 8 6 0.000918067 -0.001073408 -0.000662612 9 6 0.000458482 -0.000060084 -0.000103093 10 6 0.000573871 0.002151470 -0.000254300 11 6 -0.001566236 -0.000629722 -0.001508292 12 6 -0.000296754 0.001712990 0.000350013 13 6 0.000508824 -0.000327099 -0.000868723 14 1 0.001680289 0.000034515 0.000128323 15 1 0.000136658 -0.000045521 -0.000315114 16 1 0.000313950 -0.000127803 0.000616136 17 1 -0.000344565 0.000352151 0.000493925 18 1 -0.000510045 0.000295580 0.003012791 19 1 0.000104893 0.000269536 -0.000457319 20 1 0.000570599 0.000112344 0.000343415 21 1 -0.001605629 0.000633163 0.000070922 22 1 0.000179479 0.000349421 -0.000727633 23 1 -0.001285294 0.000238667 0.000177538 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007058 RMS 0.001622923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002371084 RMS 0.000716893 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -3.89D-04 DEPred=-1.41D-03 R= 2.76D-01 Trust test= 2.76D-01 RLast= 4.09D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 0 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00457 0.00727 0.01015 0.01164 0.01752 Eigenvalues --- 0.02073 0.02191 0.02451 0.02925 0.03068 Eigenvalues --- 0.03340 0.03812 0.04347 0.04472 0.04568 Eigenvalues --- 0.05059 0.05077 0.05335 0.05637 0.05781 Eigenvalues --- 0.05886 0.06614 0.07542 0.07771 0.07838 Eigenvalues --- 0.08023 0.08890 0.09479 0.10033 0.11015 Eigenvalues --- 0.13383 0.15865 0.15954 0.15995 0.17405 Eigenvalues --- 0.19543 0.22266 0.24693 0.24939 0.25339 Eigenvalues --- 0.26074 0.27892 0.29106 0.29664 0.31806 Eigenvalues --- 0.33810 0.33870 0.34219 0.34695 0.35025 Eigenvalues --- 0.35034 0.35086 0.35099 0.35230 0.35333 Eigenvalues --- 0.35666 0.37111 0.40952 0.43144 0.45325 Eigenvalues --- 0.48241 1.01199 1.04287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.41436088D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59973 0.40027 Iteration 1 RMS(Cart)= 0.01326136 RMS(Int)= 0.00023118 Iteration 2 RMS(Cart)= 0.00018809 RMS(Int)= 0.00013845 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013845 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91023 0.00035 0.00148 -0.00079 0.00072 2.91096 R2 2.87165 0.00037 0.00006 0.00189 0.00215 2.87380 R3 2.96083 -0.00153 0.00405 -0.01223 -0.00815 2.95268 R4 2.06892 -0.00036 -0.00082 -0.00007 -0.00088 2.06803 R5 2.87910 -0.00111 -0.00386 -0.00077 -0.00483 2.87427 R6 2.94810 0.00237 0.00870 -0.00402 0.00467 2.95277 R7 2.06718 -0.00006 0.00000 0.00055 0.00055 2.06772 R8 2.26288 0.00032 -0.00005 0.00032 0.00027 2.26315 R9 2.63324 -0.00034 0.00046 0.00002 0.00059 2.63383 R10 2.26407 -0.00073 -0.00088 0.00055 -0.00033 2.26374 R11 2.63146 0.00000 -0.00028 0.00071 0.00032 2.63178 R12 2.86347 -0.00078 -0.00003 -0.00059 -0.00067 2.86280 R13 2.93596 0.00222 -0.00061 0.00140 0.00082 2.93677 R14 2.06466 0.00017 -0.00022 0.00053 0.00031 2.06497 R15 2.53218 -0.00170 -0.00090 0.00011 -0.00086 2.53133 R16 2.05280 0.00025 0.00025 0.00045 0.00070 2.05349 R17 2.85629 0.00162 0.00308 0.00490 0.00798 2.86428 R18 2.05309 0.00000 0.00010 0.00002 0.00012 2.05321 R19 2.93474 0.00133 -0.00176 0.00476 0.00298 2.93773 R20 2.06513 -0.00008 0.00029 -0.00022 0.00007 2.06520 R21 2.94226 -0.00086 -0.00035 -0.00192 -0.00225 2.94002 R22 2.07114 0.00004 0.00022 -0.00011 0.00011 2.07125 R23 2.06796 -0.00029 -0.00009 -0.00061 -0.00070 2.06726 R24 2.06677 0.00006 0.00047 0.00019 0.00065 2.06742 R25 2.06723 0.00143 0.00393 0.00230 0.00623 2.07345 A1 1.82482 0.00003 -0.00089 -0.00077 -0.00140 1.82342 A2 1.91802 -0.00043 -0.00343 -0.00186 -0.00533 1.91269 A3 1.96834 0.00033 0.00543 -0.00547 -0.00006 1.96828 A4 1.96601 0.00046 0.00421 0.00310 0.00713 1.97315 A5 1.87767 0.00000 0.00237 0.00297 0.00531 1.88297 A6 1.90854 -0.00034 -0.00698 0.00197 -0.00503 1.90351 A7 1.82175 -0.00002 0.00001 0.00235 0.00237 1.82412 A8 1.91099 -0.00008 0.00188 0.00328 0.00517 1.91616 A9 1.96791 0.00042 0.00163 -0.00343 -0.00179 1.96612 A10 1.96724 0.00106 -0.00227 0.00480 0.00245 1.96969 A11 1.89530 -0.00136 -0.00514 -0.00869 -0.01386 1.88144 A12 1.90093 0.00001 0.00357 0.00160 0.00521 1.90614 A13 2.24888 0.00012 0.00003 0.00023 0.00003 2.24892 A14 1.91795 -0.00045 -0.00121 -0.00092 -0.00141 1.91654 A15 2.11633 0.00033 0.00044 0.00101 0.00122 2.11755 A16 2.25063 -0.00085 -0.00456 0.00136 -0.00250 2.24813 A17 1.91715 0.00017 0.00067 -0.00219 -0.00071 1.91644 A18 2.11396 0.00082 0.00247 0.00132 0.00451 2.11847 A19 1.94292 0.00030 -0.00119 0.00187 0.00119 1.94412 A20 1.86747 -0.00060 -0.00503 0.00103 -0.00397 1.86350 A21 1.89493 0.00067 -0.00219 0.00322 0.00100 1.89592 A22 1.90245 0.00064 0.00349 0.00904 0.01252 1.91497 A23 1.87546 0.00047 0.00531 -0.00275 0.00256 1.87802 A24 1.98595 -0.00077 -0.00412 -0.00763 -0.01173 1.97422 A25 1.93458 -0.00035 0.00227 -0.00248 -0.00027 1.93431 A26 1.99857 -0.00035 0.00123 -0.00381 -0.00258 1.99599 A27 2.11840 0.00028 -0.00120 0.00213 0.00096 2.11936 A28 2.16574 0.00008 0.00015 0.00180 0.00198 2.16772 A29 1.99724 0.00056 -0.00079 0.00211 0.00137 1.99861 A30 2.17140 -0.00098 -0.00117 -0.00385 -0.00500 2.16640 A31 2.11421 0.00043 0.00210 0.00172 0.00384 2.11806 A32 1.86101 -0.00024 -0.00430 0.00445 0.00021 1.86122 A33 1.88875 0.00147 0.00829 0.00217 0.01046 1.89921 A34 1.92015 -0.00096 -0.00127 -0.00547 -0.00678 1.91338 A35 1.88667 -0.00090 -0.00172 -0.00626 -0.00800 1.87867 A36 1.96457 0.00078 0.00228 0.00589 0.00815 1.97271 A37 1.93948 -0.00011 -0.00300 -0.00066 -0.00361 1.93587 A38 1.90759 0.00054 0.00195 0.00015 0.00212 1.90971 A39 1.91311 0.00009 0.00641 -0.00110 0.00528 1.91838 A40 1.90621 -0.00027 -0.00957 0.00351 -0.00607 1.90014 A41 1.93808 -0.00009 -0.00045 0.00481 0.00440 1.94249 A42 1.93815 -0.00031 -0.00027 -0.00462 -0.00490 1.93324 A43 1.86003 0.00002 0.00177 -0.00277 -0.00102 1.85901 A44 1.91443 -0.00095 -0.00097 -0.00109 -0.00202 1.91241 A45 1.89659 -0.00003 0.00287 -0.00356 -0.00071 1.89588 A46 1.89496 0.00231 0.01300 0.00849 0.02148 1.91644 A47 1.93537 0.00046 -0.00024 -0.00194 -0.00222 1.93315 A48 1.95064 -0.00104 -0.00576 -0.00166 -0.00742 1.94322 A49 1.87034 -0.00068 -0.00865 -0.00007 -0.00867 1.86167 D1 0.01777 -0.00089 0.00658 -0.01648 -0.00996 0.00781 D2 2.12794 0.00030 0.00488 -0.00782 -0.00304 2.12490 D3 -2.03603 0.00053 0.01191 -0.00575 0.00609 -2.02994 D4 -2.09634 -0.00123 0.00390 -0.01874 -0.01481 -2.11115 D5 0.01383 -0.00004 0.00220 -0.01008 -0.00790 0.00593 D6 2.13305 0.00019 0.00923 -0.00801 0.00123 2.13428 D7 2.05254 -0.00071 0.01164 -0.01613 -0.00448 2.04806 D8 -2.12047 0.00048 0.00993 -0.00747 0.00243 -2.11804 D9 -0.00125 0.00071 0.01697 -0.00540 0.01156 0.01030 D10 3.13385 0.00039 -0.00667 -0.02049 -0.02714 3.10672 D11 -0.01507 0.00027 -0.03018 0.03038 0.00024 -0.01483 D12 -1.06731 0.00013 -0.00914 -0.02157 -0.03066 -1.09797 D13 2.06695 0.00001 -0.03264 0.02930 -0.00329 2.06366 D14 1.03731 -0.00001 -0.01366 -0.01522 -0.02891 1.00839 D15 -2.11162 -0.00013 -0.03716 0.03565 -0.00154 -2.11316 D16 -0.97666 0.00015 -0.00565 0.00953 0.00389 -0.97277 D17 1.04930 -0.00030 -0.00582 0.00560 -0.00014 1.04916 D18 -3.11191 -0.00009 -0.00504 0.00282 -0.00216 -3.11407 D19 -3.00365 0.00011 -0.00487 0.00980 0.00475 -2.99890 D20 -0.97770 -0.00034 -0.00504 0.00587 0.00072 -0.97698 D21 1.14428 -0.00014 -0.00426 0.00309 -0.00130 1.14298 D22 1.19272 0.00005 -0.00576 0.00274 -0.00308 1.18964 D23 -3.06451 -0.00040 -0.00592 -0.00119 -0.00712 -3.07162 D24 -0.94253 -0.00019 -0.00515 -0.00397 -0.00914 -0.95167 D25 -3.09912 -0.00146 -0.04729 -0.01189 -0.05928 3.12478 D26 -0.01557 0.00128 0.01891 -0.00193 0.01695 0.00138 D27 1.11178 -0.00190 -0.04837 -0.01980 -0.06829 1.04349 D28 -2.08786 0.00084 0.01782 -0.00984 0.00795 -2.07991 D29 -0.99606 -0.00166 -0.04792 -0.01892 -0.06690 -1.06296 D30 2.08749 0.00108 0.01827 -0.00896 0.00934 2.09683 D31 0.95728 0.00075 0.00061 0.00730 0.00792 0.96520 D32 -1.06202 0.00019 -0.00189 0.00836 0.00650 -1.05552 D33 3.11205 -0.00017 -0.00541 0.00404 -0.00136 3.11069 D34 2.97671 0.00130 0.00046 0.01514 0.01565 2.99236 D35 0.95741 0.00073 -0.00204 0.01620 0.01422 0.97163 D36 -1.15170 0.00038 -0.00556 0.01189 0.00637 -1.14534 D37 -1.20186 0.00028 -0.00504 0.00838 0.00332 -1.19853 D38 3.06203 -0.00028 -0.00755 0.00944 0.00190 3.06393 D39 0.95291 -0.00064 -0.01106 0.00513 -0.00596 0.94695 D40 0.00567 0.00056 0.04435 -0.03339 0.01095 0.01662 D41 3.14058 0.00045 0.02292 0.01295 0.03590 -3.10670 D42 0.00658 -0.00118 -0.03987 0.02199 -0.01782 -0.01124 D43 3.09545 0.00125 0.02075 0.03105 0.05151 -3.13622 D44 -1.02599 -0.00019 0.00006 0.00637 0.00643 -1.01956 D45 2.14723 -0.00024 -0.01166 0.00210 -0.00957 2.13766 D46 1.00625 0.00052 -0.00242 0.00926 0.00686 1.01311 D47 -2.10372 0.00047 -0.01414 0.00498 -0.00914 -2.11286 D48 -3.12830 -0.00010 0.00161 -0.00099 0.00066 -3.12764 D49 0.04492 -0.00015 -0.01011 -0.00526 -0.01534 0.02958 D50 1.04276 -0.00053 0.00865 -0.00342 0.00529 1.04804 D51 -3.12208 -0.00056 0.00955 -0.00869 0.00089 -3.12119 D52 -1.09335 -0.00013 0.00802 -0.00609 0.00193 -1.09141 D53 -0.97136 -0.00041 0.01291 -0.00483 0.00809 -0.96327 D54 1.14699 -0.00044 0.01381 -0.01010 0.00370 1.15069 D55 -3.10747 -0.00001 0.01228 -0.00751 0.00474 -3.10273 D56 3.13193 0.00046 0.01292 0.00822 0.02118 -3.13008 D57 -1.03291 0.00043 0.01382 0.00294 0.01678 -1.01613 D58 0.99582 0.00086 0.01229 0.00554 0.01783 1.01365 D59 0.00822 0.00023 -0.00240 -0.00520 -0.00758 0.00064 D60 -3.10571 0.00010 -0.01417 -0.00479 -0.01896 -3.12467 D61 3.11721 0.00029 0.00967 -0.00079 0.00891 3.12612 D62 0.00328 0.00016 -0.00209 -0.00039 -0.00247 0.00081 D63 1.01168 0.00095 0.00835 0.00188 0.01022 1.02190 D64 -1.01566 -0.00019 0.00176 0.00018 0.00192 -1.01375 D65 3.11873 0.00007 0.00529 0.00155 0.00683 3.12556 D66 -2.15657 0.00104 0.01969 0.00139 0.02110 -2.13548 D67 2.09927 -0.00010 0.01311 -0.00031 0.01280 2.11206 D68 -0.04952 0.00016 0.01663 0.00107 0.01770 -0.03182 D69 -1.06419 -0.00014 0.01104 0.00078 0.01176 -1.05243 D70 1.06362 0.00015 0.01590 0.00613 0.02199 1.08560 D71 3.09545 0.00007 0.01609 0.00417 0.02025 3.11570 D72 0.94501 -0.00014 0.00936 0.00387 0.01321 0.95822 D73 3.07283 0.00015 0.01422 0.00922 0.02343 3.09626 D74 -1.17853 0.00008 0.01441 0.00727 0.02169 -1.15684 D75 3.10897 0.00016 0.00910 0.00654 0.01561 3.12459 D76 -1.04640 0.00045 0.01397 0.01189 0.02584 -1.02056 D77 0.98543 0.00037 0.01415 0.00994 0.02410 1.00953 D78 0.02176 -0.00051 -0.01554 -0.00365 -0.01919 0.00256 D79 -2.07311 -0.00016 -0.01832 0.00271 -0.01561 -2.08872 D80 2.12439 0.00108 -0.00362 0.00521 0.00162 2.12601 D81 -2.09094 -0.00092 -0.02458 -0.00546 -0.03007 -2.12101 D82 2.09738 -0.00057 -0.02737 0.00090 -0.02649 2.07089 D83 0.01169 0.00067 -0.01266 0.00340 -0.00926 0.00243 D84 2.12590 -0.00069 -0.02633 -0.00211 -0.02845 2.09745 D85 0.03104 -0.00034 -0.02912 0.00425 -0.02487 0.00617 D86 -2.05465 0.00090 -0.01441 0.00675 -0.00764 -2.06229 Item Value Threshold Converged? Maximum Force 0.002371 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.052975 0.001800 NO RMS Displacement 0.013249 0.001200 NO Predicted change in Energy=-4.720289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219897 -0.916961 -0.639647 2 6 0 -0.062672 0.557574 -1.056656 3 6 0 -1.574172 -0.974670 0.049762 4 8 0 -2.141444 -1.922051 0.513375 5 6 0 -1.334148 1.230900 -0.563283 6 8 0 -1.654377 2.382296 -0.645426 7 8 0 -2.149493 0.294683 0.067795 8 6 0 1.229540 1.154639 -0.412269 9 6 0 2.378565 0.258120 -0.825798 10 6 0 2.240007 -1.022582 -0.458483 11 6 0 0.961705 -1.325133 0.297681 12 6 0 0.935813 -0.419132 1.560696 13 6 0 1.098795 1.068061 1.133873 14 1 0 1.356899 2.191147 -0.733986 15 1 0 3.238766 0.650238 -1.361643 16 1 0 0.001805 -0.574779 2.112734 17 1 0 1.994376 1.505164 1.585294 18 1 0 0.248804 1.675248 1.469642 19 1 0 1.746623 -0.721707 2.229844 20 1 0 -0.249078 -1.598424 -1.495436 21 1 0 -0.015945 0.685768 -2.142308 22 1 0 2.974907 -1.797233 -0.659335 23 1 0 0.866074 -2.378838 0.571343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540412 0.000000 3 C 1.520749 2.420034 0.000000 4 O 2.456015 3.596503 1.197608 0.000000 5 C 2.420888 1.520999 2.301733 3.428122 0.000000 6 O 3.597619 2.456063 3.429131 4.484134 1.197917 7 O 2.385770 2.385021 1.393763 2.261088 1.392677 8 C 2.538522 1.562540 3.550807 4.656863 2.569264 9 C 2.857879 2.470344 4.232081 5.193940 3.847006 10 C 2.468827 2.856052 3.848191 4.577190 4.226554 11 C 1.562488 2.535381 2.571957 3.167391 3.541963 12 C 2.534760 2.966725 2.981874 3.581223 3.519463 13 C 2.970629 2.531407 3.534516 4.452521 2.970870 14 H 3.486477 2.188118 4.384956 5.541906 2.862333 15 H 3.865196 3.316790 5.272264 6.251322 4.678258 16 H 2.782417 3.366216 2.626685 2.994429 3.493754 17 H 3.964853 3.479838 4.608901 5.477209 3.971231 18 H 3.374660 2.779999 3.515874 4.423606 2.614568 19 H 3.484151 3.963734 3.980506 4.416351 4.594060 20 H 1.094357 2.208076 2.128985 2.778688 3.170388 21 H 2.206428 1.094192 3.160743 4.286154 2.127945 22 H 3.313916 3.863918 4.676917 5.250512 5.267521 23 H 2.186987 3.483599 2.863309 3.042561 4.377050 6 7 8 9 10 6 O 0.000000 7 O 2.260962 0.000000 8 C 3.143004 3.519637 0.000000 9 C 4.561718 4.615534 1.514929 0.000000 10 C 5.176328 4.613011 2.400723 1.339521 0.000000 11 C 4.634475 3.515139 2.593266 2.403411 1.515710 12 C 4.407273 3.501057 2.540791 2.869766 2.478337 13 C 3.531724 3.505141 1.554074 2.476717 2.865092 14 H 3.018636 4.066229 1.092736 2.188338 3.344225 15 H 5.239832 5.585969 2.278755 1.086661 2.147451 16 H 4.369746 3.092867 3.297553 3.870100 3.438201 17 H 4.365646 4.575994 2.167510 2.741548 3.259886 18 H 2.931812 3.102090 2.185055 3.437031 3.867925 19 H 5.428518 4.570254 3.281586 3.270530 2.749737 20 H 4.306217 3.104693 3.307403 3.286286 2.757247 21 H 2.793443 3.096697 2.182683 2.765819 3.292878 22 H 6.236900 5.582500 3.438153 2.146581 1.086510 23 H 5.522825 4.061394 3.685791 3.345621 2.188073 11 12 13 14 15 11 C 0.000000 12 C 1.554579 0.000000 13 C 2.538777 1.555791 0.000000 14 H 3.685748 3.500919 2.194730 0.000000 15 H 3.440996 3.871332 3.313858 2.511927 0.000000 16 H 2.186059 1.096058 2.204650 4.194096 4.904068 17 H 3.276421 2.196377 1.094031 2.501202 3.311170 18 H 3.299092 2.206060 1.097225 2.519922 4.243430 19 H 2.171054 1.093949 2.196384 4.173835 4.124016 20 H 2.180814 3.483480 3.979971 4.185668 4.152040 21 H 3.309541 3.979809 3.481688 2.476739 3.347214 22 H 2.278539 3.314454 3.865915 4.304730 2.559877 23 H 1.092854 2.196390 3.500245 4.778029 4.305973 16 17 18 19 20 16 H 0.000000 17 H 2.928257 0.000000 18 H 2.353125 1.757648 0.000000 19 H 1.754904 2.331475 2.926903 0.000000 20 H 3.758946 4.914900 4.444828 4.316152 0.000000 21 H 4.437868 4.313678 3.754376 4.919689 2.385440 22 H 4.244772 4.111645 4.901256 3.318553 3.336566 23 H 2.525366 4.169728 4.198045 2.504411 2.474709 21 22 23 21 H 0.000000 22 H 4.160492 0.000000 23 H 4.187322 2.509982 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130351 -0.780400 -0.821038 2 6 0 -0.117050 0.759856 -0.838418 3 6 0 -1.457782 -1.141762 -0.172948 4 8 0 -1.926091 -2.225851 0.026312 5 6 0 -1.432814 1.159783 -0.188601 6 8 0 -1.857949 2.257762 0.032096 7 8 0 -2.145314 0.019680 0.174800 8 6 0 1.129991 1.286923 -0.058276 9 6 0 2.345900 0.640284 -0.689490 10 6 0 2.332473 -0.699020 -0.669452 11 6 0 1.104409 -1.305945 -0.020701 12 6 0 1.025165 -0.766084 1.434973 13 6 0 1.042827 0.789428 1.411434 14 1 0 1.155456 2.378638 -0.098058 15 1 0 3.154580 1.236903 -1.102909 16 1 0 0.121921 -1.146553 1.925620 17 1 0 1.905097 1.175856 1.962856 18 1 0 0.149117 1.206183 1.892578 19 1 0 1.875082 -1.155074 2.003349 20 1 0 -0.117047 -1.215513 -1.825089 21 1 0 -0.106840 1.169744 -1.852886 22 1 0 3.129854 -1.322563 -1.064271 23 1 0 1.111001 -2.398724 -0.031741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708515 0.9080535 0.6736675 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5572020276 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755711277 A.U. after 12 cycles Convg = 0.4493D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878173 0.000907605 0.000959620 2 6 -0.000067988 -0.000127019 -0.000052556 3 6 -0.001859409 -0.000684344 -0.003504833 4 8 0.000812105 0.000491211 0.001421780 5 6 0.000421533 0.000346752 0.000551215 6 8 -0.000177806 -0.000538569 -0.000273186 7 8 0.000240958 -0.000121548 0.000414409 8 6 0.000089701 0.000092738 -0.000311761 9 6 -0.000755875 -0.000799332 0.000060313 10 6 -0.000173871 0.000416154 -0.000251391 11 6 0.000643078 -0.000416175 -0.000180714 12 6 0.000003037 0.000529386 -0.000069268 13 6 -0.000309157 0.000415512 0.000914506 14 1 -0.000085905 -0.000036420 -0.000070336 15 1 -0.000023518 -0.000153680 0.000073160 16 1 -0.000122482 0.000033251 0.000060030 17 1 -0.000160357 0.000119034 0.000191261 18 1 0.000717696 -0.000421462 0.000046591 19 1 0.000055615 -0.000180436 -0.000100145 20 1 -0.000320456 -0.000036092 0.000264957 21 1 0.000116513 0.000106724 -0.000126224 22 1 0.000061746 0.000014905 -0.000047302 23 1 0.000016670 0.000041807 0.000029872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003504833 RMS 0.000632701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000895142 RMS 0.000240146 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -4.08D-04 DEPred=-4.72D-04 R= 8.65D-01 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.0182D+00 5.5510D-01 Trust test= 8.65D-01 RLast= 1.85D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 0 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00454 0.00725 0.00992 0.01647 0.01744 Eigenvalues --- 0.02074 0.02185 0.02472 0.02939 0.03206 Eigenvalues --- 0.03361 0.03797 0.04313 0.04489 0.04724 Eigenvalues --- 0.05035 0.05076 0.05454 0.05654 0.05739 Eigenvalues --- 0.05921 0.06555 0.07459 0.07780 0.07875 Eigenvalues --- 0.08026 0.08649 0.09396 0.09948 0.11057 Eigenvalues --- 0.13159 0.15784 0.15923 0.16006 0.17582 Eigenvalues --- 0.19964 0.22310 0.24421 0.24971 0.25255 Eigenvalues --- 0.25945 0.27847 0.29027 0.29343 0.31091 Eigenvalues --- 0.33780 0.33862 0.34223 0.34699 0.35024 Eigenvalues --- 0.35036 0.35086 0.35102 0.35226 0.35385 Eigenvalues --- 0.35663 0.37193 0.40950 0.43144 0.45323 Eigenvalues --- 0.47729 1.01258 1.04315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-3.46181478D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61296 0.20786 0.17917 Iteration 1 RMS(Cart)= 0.00504205 RMS(Int)= 0.00008708 Iteration 2 RMS(Cart)= 0.00005302 RMS(Int)= 0.00006591 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91096 -0.00012 0.00038 -0.00055 -0.00013 2.91082 R2 2.87380 -0.00002 -0.00080 0.00049 -0.00020 2.87360 R3 2.95268 0.00020 0.00497 -0.00819 -0.00321 2.94947 R4 2.06803 -0.00018 -0.00002 -0.00054 -0.00056 2.06747 R5 2.87427 -0.00011 0.00014 0.00019 0.00022 2.87449 R6 2.95277 -0.00002 0.00209 -0.00328 -0.00120 2.95157 R7 2.06772 0.00014 -0.00021 0.00054 0.00032 2.06805 R8 2.26315 -0.00022 -0.00013 0.00011 -0.00001 2.26314 R9 2.63383 -0.00039 -0.00002 -0.00070 -0.00066 2.63317 R10 2.26374 -0.00045 -0.00026 0.00008 -0.00019 2.26355 R11 2.63178 -0.00015 -0.00025 0.00015 -0.00017 2.63161 R12 2.86280 -0.00014 0.00025 -0.00117 -0.00095 2.86185 R13 2.93677 0.00087 -0.00059 0.00486 0.00427 2.94105 R14 2.06497 -0.00002 -0.00022 0.00029 0.00007 2.06505 R15 2.53133 -0.00078 -0.00007 -0.00176 -0.00185 2.52947 R16 2.05349 -0.00011 -0.00016 0.00008 -0.00008 2.05341 R17 2.86428 -0.00043 -0.00171 0.00096 -0.00075 2.86353 R18 2.05321 0.00004 0.00000 0.00009 0.00009 2.05330 R19 2.93773 0.00029 -0.00194 0.00408 0.00213 2.93986 R20 2.06520 -0.00004 0.00010 -0.00027 -0.00017 2.06503 R21 2.94002 -0.00015 0.00071 -0.00197 -0.00125 2.93877 R22 2.07125 0.00013 0.00006 0.00016 0.00022 2.07146 R23 2.06726 0.00003 0.00023 -0.00030 -0.00007 2.06719 R24 2.06742 -0.00001 -0.00004 0.00003 -0.00002 2.06740 R25 2.07345 -0.00077 -0.00065 -0.00182 -0.00247 2.07098 A1 1.82342 -0.00010 0.00014 0.00018 0.00044 1.82386 A2 1.91269 -0.00004 0.00053 -0.00034 0.00016 1.91285 A3 1.96828 0.00026 0.00245 -0.00096 0.00148 1.96976 A4 1.97315 0.00048 -0.00088 0.00474 0.00379 1.97694 A5 1.88297 -0.00037 -0.00099 -0.00221 -0.00322 1.87975 A6 1.90351 -0.00020 -0.00118 -0.00127 -0.00243 1.90109 A7 1.82412 -0.00005 -0.00091 0.00041 -0.00049 1.82362 A8 1.91616 -0.00006 -0.00116 0.00110 -0.00003 1.91613 A9 1.96612 0.00009 0.00142 -0.00090 0.00054 1.96666 A10 1.96969 0.00014 -0.00196 0.00461 0.00262 1.97230 A11 1.88144 -0.00002 0.00306 -0.00471 -0.00165 1.87980 A12 1.90614 -0.00009 -0.00042 -0.00048 -0.00090 1.90524 A13 2.24892 -0.00001 0.00000 0.00052 0.00033 2.24925 A14 1.91654 0.00014 0.00000 -0.00063 -0.00036 1.91618 A15 2.11755 -0.00011 -0.00028 0.00047 0.00000 2.11755 A16 2.24813 0.00011 -0.00107 0.00142 0.00072 2.24885 A17 1.91644 0.00009 0.00058 -0.00091 -0.00001 1.91643 A18 2.11847 -0.00020 -0.00064 -0.00033 -0.00059 2.11788 A19 1.94412 -0.00009 -0.00100 0.00114 0.00033 1.94444 A20 1.86350 -0.00048 -0.00072 -0.00248 -0.00320 1.86031 A21 1.89592 0.00054 -0.00137 0.00408 0.00271 1.89864 A22 1.91497 -0.00011 -0.00328 0.00464 0.00135 1.91633 A23 1.87802 -0.00003 0.00138 -0.00025 0.00115 1.87918 A24 1.97422 0.00019 0.00270 -0.00448 -0.00177 1.97245 A25 1.93431 -0.00010 0.00112 -0.00131 -0.00018 1.93413 A26 1.99599 0.00034 0.00155 -0.00094 0.00061 1.99660 A27 2.11936 -0.00004 -0.00091 0.00139 0.00050 2.11986 A28 2.16772 -0.00030 -0.00070 -0.00043 -0.00111 2.16661 A29 1.99861 -0.00008 -0.00088 0.00076 -0.00010 1.99851 A30 2.16640 -0.00003 0.00141 -0.00250 -0.00108 2.16532 A31 2.11806 0.00012 -0.00055 0.00174 0.00120 2.11926 A32 1.86122 -0.00029 -0.00201 -0.00147 -0.00345 1.85777 A33 1.89921 0.00028 -0.00034 0.00421 0.00387 1.90308 A34 1.91338 -0.00002 0.00205 -0.00338 -0.00134 1.91204 A35 1.87867 0.00007 0.00233 -0.00299 -0.00066 1.87800 A36 1.97271 0.00004 -0.00213 0.00406 0.00192 1.97463 A37 1.93587 -0.00007 0.00005 -0.00035 -0.00029 1.93557 A38 1.90971 0.00024 0.00005 0.00180 0.00187 1.91158 A39 1.91838 0.00002 0.00083 -0.00007 0.00074 1.91913 A40 1.90014 -0.00027 -0.00193 -0.00014 -0.00208 1.89806 A41 1.94249 -0.00012 -0.00191 0.00190 0.00001 1.94250 A42 1.93324 0.00005 0.00178 -0.00214 -0.00037 1.93287 A43 1.85901 0.00006 0.00119 -0.00147 -0.00030 1.85871 A44 1.91241 -0.00045 0.00034 -0.00300 -0.00263 1.90979 A45 1.89588 0.00025 0.00156 0.00084 0.00239 1.89827 A46 1.91644 0.00027 -0.00249 0.00409 0.00158 1.91802 A47 1.93315 0.00011 0.00075 0.00103 0.00177 1.93492 A48 1.94322 0.00005 0.00030 -0.00243 -0.00213 1.94110 A49 1.86167 -0.00020 -0.00052 -0.00030 -0.00079 1.86088 D1 0.00781 0.00026 0.00680 -0.00291 0.00388 0.01169 D2 2.12490 0.00037 0.00336 0.00336 0.00667 2.13157 D3 -2.02994 0.00027 0.00298 0.00292 0.00587 -2.02407 D4 -2.11115 -0.00022 0.00748 -0.00844 -0.00095 -2.11210 D5 0.00593 -0.00011 0.00404 -0.00218 0.00185 0.00778 D6 2.13428 -0.00021 0.00366 -0.00262 0.00105 2.13533 D7 2.04806 -0.00011 0.00694 -0.00592 0.00104 2.04909 D8 -2.11804 0.00000 0.00351 0.00034 0.00383 -2.11421 D9 0.01030 -0.00010 0.00312 -0.00010 0.00303 0.01333 D10 3.10672 0.00076 0.00752 0.02907 0.03660 -3.13987 D11 -0.01483 -0.00035 -0.01360 0.00838 -0.00519 -0.02003 D12 -1.09797 0.00090 0.00778 0.03130 0.03910 -1.05887 D13 2.06366 -0.00021 -0.01334 0.01061 -0.00269 2.06097 D14 1.00839 0.00069 0.00508 0.03116 0.03622 1.04461 D15 -2.11316 -0.00042 -0.01604 0.01048 -0.00557 -2.11873 D16 -0.97277 -0.00016 -0.00404 0.00069 -0.00332 -0.97609 D17 1.04916 -0.00009 -0.00255 -0.00147 -0.00399 1.04517 D18 -3.11407 -0.00002 -0.00142 -0.00136 -0.00275 -3.11682 D19 -2.99890 -0.00030 -0.00402 -0.00219 -0.00628 -3.00518 D20 -0.97698 -0.00022 -0.00253 -0.00435 -0.00695 -0.98393 D21 1.14298 -0.00015 -0.00140 -0.00423 -0.00571 1.13727 D22 1.18964 0.00000 -0.00139 -0.00158 -0.00297 1.18667 D23 -3.07162 0.00007 0.00010 -0.00374 -0.00364 -3.07526 D24 -0.95167 0.00015 0.00123 -0.00362 -0.00240 -0.95407 D25 3.12478 0.00012 0.00178 0.00760 0.00934 3.13412 D26 0.00138 -0.00011 0.00190 -0.00338 -0.00148 -0.00010 D27 1.04349 0.00015 0.00478 0.00356 0.00828 1.05177 D28 -2.07991 -0.00008 0.00490 -0.00742 -0.00254 -2.08244 D29 -1.06296 0.00018 0.00444 0.00449 0.00890 -1.05405 D30 2.09683 -0.00004 0.00457 -0.00648 -0.00191 2.09492 D31 0.96520 0.00008 -0.00279 0.00298 0.00020 0.96540 D32 -1.05552 0.00009 -0.00336 0.00253 -0.00083 -1.05635 D33 3.11069 -0.00005 -0.00189 -0.00126 -0.00314 3.10755 D34 2.99236 0.00006 -0.00585 0.00700 0.00116 2.99352 D35 0.97163 0.00007 -0.00642 0.00655 0.00013 0.97177 D36 -1.14534 -0.00007 -0.00495 0.00276 -0.00218 -1.14752 D37 -1.19853 0.00007 -0.00354 0.00369 0.00014 -1.19839 D38 3.06393 0.00008 -0.00411 0.00324 -0.00088 3.06304 D39 0.94695 -0.00006 -0.00265 -0.00055 -0.00320 0.94376 D40 0.01662 0.00029 0.01561 -0.01109 0.00452 0.02114 D41 -3.10670 -0.00071 -0.00363 -0.02995 -0.03357 -3.14027 D42 -0.01124 -0.00011 -0.01095 0.00908 -0.00186 -0.01309 D43 -3.13622 -0.00032 -0.01065 -0.00096 -0.01174 3.13522 D44 -1.01956 -0.00032 -0.00246 0.00082 -0.00164 -1.02120 D45 2.13766 -0.00024 -0.00151 -0.00029 -0.00181 2.13585 D46 1.01311 0.00005 -0.00374 0.00418 0.00046 1.01357 D47 -2.11286 0.00014 -0.00279 0.00307 0.00029 -2.11257 D48 -3.12764 0.00003 0.00046 -0.00057 -0.00010 -3.12774 D49 0.02958 0.00011 0.00141 -0.00168 -0.00027 0.02931 D50 1.04804 -0.00016 0.00182 -0.00212 -0.00028 1.04776 D51 -3.12119 -0.00014 0.00393 -0.00218 0.00176 -3.11942 D52 -1.09141 -0.00010 0.00284 0.00021 0.00306 -1.08836 D53 -0.96327 0.00015 0.00265 -0.00117 0.00148 -0.96179 D54 1.15069 0.00016 0.00475 -0.00122 0.00352 1.15421 D55 -3.10273 0.00021 0.00366 0.00116 0.00482 -3.09791 D56 -3.13008 -0.00001 -0.00241 0.00542 0.00302 -3.12706 D57 -1.01613 0.00000 -0.00031 0.00537 0.00507 -1.01106 D58 1.01365 0.00005 -0.00140 0.00776 0.00636 1.02001 D59 0.00064 0.00005 0.00186 -0.00166 0.00020 0.00084 D60 -3.12467 0.00008 0.00099 -0.00209 -0.00111 -3.12578 D61 3.12612 -0.00003 0.00088 -0.00050 0.00039 3.12651 D62 0.00081 0.00000 0.00002 -0.00093 -0.00092 -0.00011 D63 1.02190 0.00020 -0.00022 0.00281 0.00260 1.02450 D64 -1.01375 -0.00002 0.00005 0.00015 0.00019 -1.01356 D65 3.12556 0.00001 -0.00028 0.00007 -0.00022 3.12533 D66 -2.13548 0.00017 0.00065 0.00319 0.00385 -2.13163 D67 2.11206 -0.00005 0.00091 0.00052 0.00143 2.11349 D68 -0.03182 -0.00002 0.00059 0.00044 0.00102 -0.03080 D69 -1.05243 0.00009 0.00039 0.00306 0.00342 -1.04901 D70 1.08560 0.00011 -0.00139 0.00656 0.00515 1.09075 D71 3.11570 0.00005 -0.00064 0.00467 0.00402 3.11972 D72 0.95822 -0.00007 -0.00092 0.00193 0.00100 0.95922 D73 3.09626 -0.00005 -0.00270 0.00542 0.00273 3.09898 D74 -1.15684 -0.00011 -0.00195 0.00353 0.00160 -1.15524 D75 3.12459 -0.00003 -0.00197 0.00475 0.00275 3.12734 D76 -1.02056 0.00000 -0.00375 0.00824 0.00448 -1.01608 D77 1.00953 -0.00007 -0.00299 0.00635 0.00335 1.01288 D78 0.00256 0.00012 0.00047 -0.00224 -0.00177 0.00080 D79 -2.08872 0.00004 -0.00216 -0.00200 -0.00416 -2.09288 D80 2.12601 0.00018 -0.00225 -0.00072 -0.00295 2.12306 D81 -2.12101 0.00001 0.00064 -0.00460 -0.00398 -2.12499 D82 2.07089 -0.00008 -0.00200 -0.00436 -0.00637 2.06451 D83 0.00243 0.00007 -0.00208 -0.00309 -0.00516 -0.00273 D84 2.09745 -0.00003 -0.00077 -0.00259 -0.00338 2.09408 D85 0.00617 -0.00011 -0.00341 -0.00235 -0.00577 0.00040 D86 -2.06229 0.00003 -0.00349 -0.00108 -0.00456 -2.06685 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.026356 0.001800 NO RMS Displacement 0.005039 0.001200 NO Predicted change in Energy=-8.988340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218944 -0.915800 -0.641069 2 6 0 -0.061338 0.559233 -1.055902 3 6 0 -1.577943 -0.977074 0.038437 4 8 0 -2.132001 -1.919549 0.527322 5 6 0 -1.335432 1.230464 -0.566083 6 8 0 -1.661261 2.379673 -0.655106 7 8 0 -2.152663 0.292126 0.059176 8 6 0 1.229759 1.155137 -0.409750 9 6 0 2.375731 0.256834 -0.826023 10 6 0 2.236020 -1.023098 -0.460041 11 6 0 0.958950 -1.324280 0.297959 12 6 0 0.937573 -0.418229 1.562410 13 6 0 1.100660 1.069189 1.138839 14 1 0 1.360416 2.191215 -0.731665 15 1 0 3.235841 0.647018 -1.363339 16 1 0 0.005898 -0.573951 2.118580 17 1 0 1.995152 1.507333 1.591384 18 1 0 0.250717 1.673139 1.476293 19 1 0 1.750929 -0.723179 2.227316 20 1 0 -0.243644 -1.597533 -1.496404 21 1 0 -0.012735 0.689431 -2.141405 22 1 0 2.969566 -1.798126 -0.664616 23 1 0 0.860203 -2.377647 0.571458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540341 0.000000 3 C 1.520644 2.420311 0.000000 4 O 2.456102 3.597027 1.197601 0.000000 5 C 2.420458 1.521114 2.301626 3.428212 0.000000 6 O 3.597307 2.456500 3.428658 4.483642 1.197819 7 O 2.385099 2.385034 1.393414 2.260772 1.392586 8 C 2.537919 1.561904 3.553925 4.651154 2.571054 9 C 2.853352 2.466494 4.230999 5.185348 3.845550 10 C 2.463967 2.852486 3.846675 4.567069 4.224341 11 C 1.560790 2.534078 2.573661 3.156095 3.540830 12 C 2.537800 2.967964 2.993763 3.570386 3.523524 13 C 2.974829 2.535188 3.545841 4.444840 2.977803 14 H 3.486565 2.188579 4.389198 5.538990 2.866715 15 H 3.860002 3.312644 5.270215 6.243044 4.676811 16 H 2.789817 3.371344 2.645383 2.985523 3.501784 17 H 3.969590 3.483700 4.620706 5.468925 3.977952 18 H 3.377338 2.783913 3.526337 4.414215 2.623571 19 H 3.484987 3.963383 3.992122 4.404364 4.598415 20 H 1.094060 2.208827 2.126278 2.786585 3.170972 21 H 2.206876 1.094364 3.158928 4.291873 2.126942 22 H 3.308422 3.859615 4.674211 5.240368 5.264511 23 H 2.184440 3.481782 2.861865 3.027390 4.374160 6 7 8 9 10 6 O 0.000000 7 O 2.260427 0.000000 8 C 3.149235 3.522138 0.000000 9 C 4.564314 4.614237 1.514426 0.000000 10 C 5.177422 4.610850 2.399959 1.338540 0.000000 11 C 4.636066 3.514530 2.592624 2.402191 1.515315 12 C 4.415831 3.509113 2.539737 2.868557 2.478334 13 C 3.544547 3.514770 1.556335 2.479196 2.867599 14 H 3.028515 4.071080 1.092776 2.186687 3.342495 15 H 5.242641 5.584396 2.278570 1.086619 2.145898 16 H 4.381398 3.106544 3.298490 3.870013 3.438672 17 H 4.379161 4.585712 2.171268 2.748172 3.266412 18 H 2.949188 3.113142 2.187236 3.438352 3.867882 19 H 5.438666 4.579269 3.279299 3.267060 2.747208 20 H 4.305297 3.104029 3.305893 3.278599 2.748228 21 H 2.789917 3.095110 2.181583 2.760823 3.288867 22 H 6.236879 5.579450 3.437099 2.145123 1.086558 23 H 5.522167 4.058014 3.685093 3.345186 2.188987 11 12 13 14 15 11 C 0.000000 12 C 1.555706 0.000000 13 C 2.540837 1.555128 0.000000 14 H 3.685106 3.500111 2.196634 0.000000 15 H 3.439500 3.869986 3.316341 2.510135 0.000000 16 H 2.187684 1.096172 2.204157 4.195803 4.903780 17 H 3.280959 2.197067 1.094022 2.503426 3.318108 18 H 3.297663 2.202954 1.095916 2.524858 4.245868 19 H 2.170476 1.093911 2.195499 4.171542 4.120098 20 H 2.177301 3.484591 3.982846 4.184787 4.142768 21 H 3.309034 3.980985 3.484805 2.475534 3.340723 22 H 2.278960 3.315533 3.868689 4.302175 2.556921 23 H 1.092765 2.197110 3.501489 4.777326 4.305310 16 17 18 19 20 16 H 0.000000 17 H 2.926912 0.000000 18 H 2.349869 1.756072 0.000000 19 H 1.754772 2.332218 2.925237 0.000000 20 H 3.765382 4.918011 4.447315 4.313804 0.000000 21 H 4.443417 4.316745 3.758301 4.918506 2.387373 22 H 4.245953 4.118869 4.901562 3.317207 3.325181 23 H 2.525221 4.173899 4.195124 2.504501 2.470447 21 22 23 21 H 0.000000 22 H 4.154873 0.000000 23 H 4.186719 2.512596 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128161 -0.776455 -0.823799 2 6 0 -0.118956 0.763826 -0.833785 3 6 0 -1.458073 -1.145109 -0.185216 4 8 0 -1.909581 -2.231882 0.036847 5 6 0 -1.437281 1.156423 -0.184418 6 8 0 -1.870763 2.251590 0.033466 7 8 0 -2.147698 0.012359 0.170154 8 6 0 1.126902 1.290192 -0.052555 9 6 0 2.340677 0.647920 -0.691085 10 6 0 2.329903 -0.690498 -0.676617 11 6 0 1.105834 -1.302207 -0.025735 12 6 0 1.031990 -0.767370 1.433277 13 6 0 1.045279 0.787627 1.418141 14 1 0 1.152461 2.382061 -0.089006 15 1 0 3.146987 1.246789 -1.105767 16 1 0 0.133105 -1.153037 1.928109 17 1 0 1.906198 1.175295 1.970785 18 1 0 0.151566 1.196624 1.902942 19 1 0 1.886628 -1.156723 1.994206 20 1 0 -0.110783 -1.208095 -1.828962 21 1 0 -0.109947 1.179216 -1.846209 22 1 0 3.127016 -1.309909 -1.078550 23 1 0 1.112429 -2.394852 -0.040536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2699769 0.9077911 0.6739204 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4946117226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755763559 A.U. after 11 cycles Convg = 0.7672D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501884 0.000688552 -0.000526090 2 6 -0.000421429 0.000092246 0.000099618 3 6 0.000719516 0.000529798 0.001483482 4 8 -0.000151784 -0.000042002 -0.000435717 5 6 -0.000210442 0.000046374 -0.000647171 6 8 0.000184028 -0.000261260 0.000221255 7 8 -0.000336184 -0.000297819 -0.000330660 8 6 0.000352664 0.000596478 0.000391791 9 6 -0.000146634 0.000042419 0.000020716 10 6 0.000105104 -0.000619033 -0.000011536 11 6 0.000587780 -0.000388160 0.000620867 12 6 -0.000095277 -0.000039395 0.000008169 13 6 -0.000114303 -0.000338124 -0.000498505 14 1 -0.000291130 -0.000020265 -0.000061518 15 1 -0.000019602 -0.000049334 0.000054182 16 1 -0.000101435 -0.000014511 -0.000128153 17 1 -0.000017380 0.000005875 -0.000057654 18 1 0.000026193 0.000200694 -0.000006017 19 1 0.000065331 -0.000236748 -0.000051223 20 1 0.000033091 0.000060966 -0.000282307 21 1 0.000103333 0.000096032 -0.000016126 22 1 -0.000007999 -0.000059411 0.000031614 23 1 0.000238443 0.000006629 0.000120982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483482 RMS 0.000341989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000677398 RMS 0.000146687 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -5.23D-05 DEPred=-8.99D-05 R= 5.82D-01 SS= 1.41D+00 RLast= 8.21D-02 DXNew= 2.0182D+00 2.4636D-01 Trust test= 5.82D-01 RLast= 8.21D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 0 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00459 0.00687 0.00901 0.01726 0.01947 Eigenvalues --- 0.02075 0.02207 0.02478 0.02972 0.03356 Eigenvalues --- 0.03597 0.03756 0.04354 0.04514 0.04859 Eigenvalues --- 0.05048 0.05133 0.05472 0.05664 0.05755 Eigenvalues --- 0.05907 0.06428 0.07666 0.07826 0.07895 Eigenvalues --- 0.08069 0.08942 0.09293 0.10103 0.11139 Eigenvalues --- 0.13114 0.15892 0.15972 0.16437 0.17648 Eigenvalues --- 0.20196 0.22304 0.24797 0.24966 0.25261 Eigenvalues --- 0.26192 0.28088 0.29119 0.29241 0.31277 Eigenvalues --- 0.33770 0.33875 0.34221 0.34701 0.35026 Eigenvalues --- 0.35037 0.35085 0.35108 0.35244 0.35391 Eigenvalues --- 0.35708 0.37166 0.41034 0.43101 0.45307 Eigenvalues --- 0.48155 1.01196 1.04314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-9.75153553D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71882 0.24752 0.02653 0.00713 Iteration 1 RMS(Cart)= 0.00255733 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91082 -0.00016 0.00004 -0.00102 -0.00098 2.90984 R2 2.87360 -0.00001 -0.00002 -0.00032 -0.00034 2.87326 R3 2.94947 0.00068 0.00125 0.00268 0.00393 2.95340 R4 2.06747 0.00018 0.00017 0.00012 0.00029 2.06776 R5 2.87449 -0.00010 0.00003 -0.00001 0.00003 2.87452 R6 2.95157 0.00014 0.00034 -0.00061 -0.00028 2.95129 R7 2.06805 0.00003 -0.00011 0.00022 0.00011 2.06816 R8 2.26314 -0.00007 -0.00001 -0.00004 -0.00004 2.26309 R9 2.63317 -0.00020 0.00017 -0.00063 -0.00045 2.63272 R10 2.26355 -0.00032 0.00005 -0.00026 -0.00021 2.26334 R11 2.63161 0.00008 0.00003 0.00015 0.00019 2.63179 R12 2.86185 0.00027 0.00029 -0.00001 0.00028 2.86213 R13 2.94105 -0.00034 -0.00124 0.00115 -0.00009 2.94096 R14 2.06505 -0.00004 -0.00004 -0.00003 -0.00007 2.06498 R15 2.52947 0.00040 0.00053 -0.00002 0.00052 2.53000 R16 2.05341 -0.00006 0.00000 -0.00017 -0.00017 2.05324 R17 2.86353 -0.00014 0.00000 -0.00113 -0.00114 2.86239 R18 2.05330 0.00003 -0.00003 0.00011 0.00008 2.05338 R19 2.93986 -0.00036 -0.00073 0.00005 -0.00068 2.93918 R20 2.06503 0.00000 0.00005 -0.00013 -0.00008 2.06495 R21 2.93877 0.00022 0.00042 -0.00013 0.00028 2.93905 R22 2.07146 0.00002 -0.00006 0.00015 0.00009 2.07156 R23 2.06719 0.00008 0.00004 0.00015 0.00019 2.06739 R24 2.06740 -0.00004 -0.00001 -0.00013 -0.00014 2.06726 R25 2.07098 0.00009 0.00056 -0.00102 -0.00047 2.07051 A1 1.82386 -0.00005 -0.00009 0.00048 0.00037 1.82423 A2 1.91285 0.00026 0.00007 0.00136 0.00143 1.91429 A3 1.96976 -0.00011 -0.00032 -0.00077 -0.00108 1.96868 A4 1.97694 -0.00018 -0.00123 -0.00049 -0.00171 1.97523 A5 1.87975 0.00015 0.00077 -0.00005 0.00072 1.88048 A6 1.90109 -0.00008 0.00073 -0.00055 0.00017 1.90126 A7 1.82362 0.00001 0.00006 -0.00021 -0.00016 1.82347 A8 1.91613 -0.00016 -0.00013 -0.00052 -0.00065 1.91548 A9 1.96666 0.00007 -0.00006 0.00058 0.00053 1.96718 A10 1.97230 0.00015 -0.00086 0.00378 0.00293 1.97524 A11 1.87980 -0.00008 0.00084 -0.00161 -0.00077 1.87903 A12 1.90524 0.00002 0.00014 -0.00184 -0.00170 1.90354 A13 2.24925 -0.00008 -0.00009 0.00004 0.00001 2.24926 A14 1.91618 0.00013 0.00013 -0.00001 0.00013 1.91631 A15 2.11755 -0.00004 -0.00003 -0.00001 0.00001 2.11757 A16 2.24885 -0.00003 -0.00020 0.00054 0.00038 2.24923 A17 1.91643 0.00006 0.00004 0.00003 0.00009 1.91651 A18 2.11788 -0.00004 0.00006 -0.00060 -0.00051 2.11738 A19 1.94444 -0.00014 -0.00015 -0.00005 -0.00024 1.94421 A20 1.86031 0.00006 0.00094 -0.00171 -0.00077 1.85954 A21 1.89864 -0.00005 -0.00084 0.00132 0.00048 1.89912 A22 1.91633 -0.00015 -0.00074 -0.00121 -0.00195 1.91438 A23 1.87918 -0.00015 -0.00032 -0.00032 -0.00064 1.87854 A24 1.97245 0.00016 0.00082 0.00123 0.00206 1.97451 A25 1.93413 0.00012 0.00010 0.00066 0.00076 1.93489 A26 1.99660 0.00018 -0.00006 0.00141 0.00135 1.99795 A27 2.11986 -0.00005 -0.00020 -0.00002 -0.00022 2.11965 A28 2.16661 -0.00013 0.00025 -0.00141 -0.00116 2.16545 A29 1.99851 -0.00021 -0.00003 -0.00047 -0.00050 1.99801 A30 2.16532 0.00016 0.00045 -0.00005 0.00040 2.16572 A31 2.11926 0.00004 -0.00043 0.00050 0.00007 2.11933 A32 1.85777 -0.00004 0.00089 -0.00125 -0.00037 1.85741 A33 1.90308 -0.00028 -0.00129 -0.00130 -0.00259 1.90049 A34 1.91204 0.00026 0.00058 0.00133 0.00191 1.91395 A35 1.87800 0.00020 0.00043 0.00077 0.00119 1.87920 A36 1.97463 -0.00014 -0.00077 0.00043 -0.00034 1.97429 A37 1.93557 -0.00001 0.00015 -0.00011 0.00004 1.93561 A38 1.91158 -0.00003 -0.00056 0.00060 0.00004 1.91162 A39 1.91913 0.00003 -0.00027 -0.00082 -0.00109 1.91803 A40 1.89806 -0.00020 0.00062 -0.00145 -0.00083 1.89723 A41 1.94250 -0.00002 -0.00016 -0.00013 -0.00029 1.94221 A42 1.93287 0.00018 0.00027 0.00137 0.00163 1.93450 A43 1.85871 0.00004 0.00015 0.00037 0.00052 1.85923 A44 1.90979 0.00018 0.00079 0.00002 0.00081 1.91060 A45 1.89827 -0.00003 -0.00060 0.00018 -0.00042 1.89785 A46 1.91802 -0.00017 -0.00094 -0.00083 -0.00177 1.91625 A47 1.93492 -0.00008 -0.00043 0.00043 0.00000 1.93492 A48 1.94110 0.00009 0.00075 0.00040 0.00114 1.94224 A49 1.86088 -0.00001 0.00036 -0.00021 0.00015 1.86103 D1 0.01169 -0.00021 -0.00064 -0.00621 -0.00685 0.00484 D2 2.13157 -0.00011 -0.00169 -0.00213 -0.00381 2.12776 D3 -2.02407 -0.00015 -0.00164 -0.00446 -0.00610 -2.03017 D4 -2.11210 -0.00011 0.00083 -0.00662 -0.00579 -2.11789 D5 0.00778 -0.00001 -0.00022 -0.00254 -0.00275 0.00503 D6 2.13533 -0.00005 -0.00017 -0.00487 -0.00504 2.13028 D7 2.04909 -0.00012 0.00007 -0.00637 -0.00630 2.04279 D8 -2.11421 -0.00002 -0.00098 -0.00228 -0.00326 -2.11747 D9 0.01333 -0.00006 -0.00094 -0.00461 -0.00555 0.00778 D10 -3.13987 -0.00028 -0.00950 0.00918 -0.00031 -3.14018 D11 -0.02003 0.00027 0.00091 0.01021 0.01113 -0.00890 D12 -1.05887 -0.00009 -0.01013 0.01087 0.00075 -1.05812 D13 2.06097 0.00046 0.00028 0.01190 0.01219 2.07316 D14 1.04461 -0.00019 -0.00945 0.00984 0.00039 1.04500 D15 -2.11873 0.00036 0.00096 0.01087 0.01183 -2.10690 D16 -0.97609 -0.00008 0.00070 0.00143 0.00213 -0.97396 D17 1.04517 0.00000 0.00102 0.00103 0.00205 1.04721 D18 -3.11682 -0.00003 0.00076 0.00090 0.00166 -3.11517 D19 -3.00518 -0.00008 0.00152 0.00024 0.00177 -3.00341 D20 -0.98393 0.00000 0.00184 -0.00016 0.00169 -0.98224 D21 1.13727 -0.00003 0.00157 -0.00029 0.00130 1.13857 D22 1.18667 -0.00010 0.00084 0.00100 0.00183 1.18850 D23 -3.07526 -0.00003 0.00116 0.00059 0.00175 -3.07351 D24 -0.95407 -0.00006 0.00089 0.00047 0.00136 -0.95270 D25 3.13412 -0.00010 -0.00147 -0.00309 -0.00456 3.12955 D26 -0.00010 0.00009 0.00018 0.00048 0.00066 0.00056 D27 1.05177 0.00001 -0.00089 -0.00435 -0.00524 1.04653 D28 -2.08244 0.00020 0.00076 -0.00078 -0.00002 -2.08246 D29 -1.05405 -0.00006 -0.00111 -0.00330 -0.00441 -1.05846 D30 2.09492 0.00013 0.00055 0.00027 0.00082 2.09573 D31 0.96540 -0.00013 -0.00031 0.00167 0.00136 0.96676 D32 -1.05635 0.00004 -0.00002 0.00229 0.00227 -1.05408 D33 3.10755 0.00001 0.00083 0.00140 0.00224 3.10978 D34 2.99352 -0.00013 -0.00084 0.00338 0.00253 2.99604 D35 0.97177 0.00003 -0.00055 0.00400 0.00344 0.97520 D36 -1.14752 0.00001 0.00030 0.00311 0.00341 -1.14412 D37 -1.19839 -0.00012 -0.00024 0.00251 0.00227 -1.19613 D38 3.06304 0.00004 0.00005 0.00313 0.00318 3.06622 D39 0.94376 0.00002 0.00090 0.00224 0.00315 0.94690 D40 0.02114 -0.00023 -0.00085 -0.01051 -0.01136 0.00979 D41 -3.14027 0.00027 0.00864 -0.00957 -0.00093 -3.14120 D42 -0.01309 0.00009 0.00041 0.00622 0.00664 -0.00646 D43 3.13522 0.00026 0.00194 0.00947 0.01140 -3.13657 D44 -1.02120 -0.00004 0.00024 -0.00134 -0.00110 -1.02230 D45 2.13585 -0.00002 0.00062 -0.00001 0.00061 2.13646 D46 1.01357 -0.00014 -0.00040 -0.00084 -0.00124 1.01233 D47 -2.11257 -0.00012 -0.00003 0.00049 0.00046 -2.11210 D48 -3.12774 0.00001 0.00003 0.00057 0.00060 -3.12714 D49 0.02931 0.00003 0.00041 0.00190 0.00231 0.03162 D50 1.04776 0.00009 0.00006 -0.00034 -0.00029 1.04747 D51 -3.11942 0.00009 -0.00036 0.00031 -0.00005 -3.11947 D52 -1.08836 -0.00003 -0.00078 -0.00031 -0.00109 -1.08945 D53 -0.96179 0.00012 -0.00046 0.00116 0.00070 -0.96109 D54 1.15421 0.00012 -0.00087 0.00181 0.00094 1.15515 D55 -3.09791 0.00000 -0.00129 0.00119 -0.00010 -3.09801 D56 -3.12706 -0.00005 -0.00133 -0.00058 -0.00192 -3.12897 D57 -1.01106 -0.00005 -0.00174 0.00007 -0.00167 -1.01273 D58 1.02001 -0.00017 -0.00217 -0.00055 -0.00272 1.01729 D59 0.00084 -0.00007 0.00016 -0.00023 -0.00007 0.00077 D60 -3.12578 -0.00004 0.00070 0.00074 0.00143 -3.12434 D61 3.12651 -0.00009 -0.00024 -0.00158 -0.00182 3.12469 D62 -0.00011 -0.00006 0.00030 -0.00062 -0.00032 -0.00043 D63 1.02450 -0.00017 -0.00093 -0.00086 -0.00179 1.02271 D64 -1.01356 0.00007 -0.00009 0.00090 0.00081 -1.01275 D65 3.12533 0.00004 -0.00007 0.00021 0.00013 3.12547 D66 -2.13163 -0.00019 -0.00144 -0.00180 -0.00324 -2.13487 D67 2.11349 0.00005 -0.00060 -0.00004 -0.00064 2.11285 D68 -0.03080 0.00001 -0.00059 -0.00073 -0.00132 -0.03212 D69 -1.04901 0.00010 -0.00116 0.00103 -0.00013 -1.04914 D70 1.09075 0.00007 -0.00190 0.00073 -0.00117 1.08958 D71 3.11972 0.00002 -0.00153 -0.00011 -0.00164 3.11808 D72 0.95922 0.00002 -0.00056 -0.00069 -0.00125 0.95797 D73 3.09898 0.00000 -0.00130 -0.00099 -0.00230 3.09669 D74 -1.15524 -0.00005 -0.00092 -0.00184 -0.00276 -1.15800 D75 3.12734 -0.00003 -0.00114 0.00029 -0.00084 3.12650 D76 -1.01608 -0.00006 -0.00188 -0.00001 -0.00189 -1.01797 D77 1.01288 -0.00011 -0.00150 -0.00085 -0.00235 1.01053 D78 0.00080 0.00012 0.00087 0.00049 0.00135 0.00215 D79 -2.09288 0.00009 0.00137 -0.00002 0.00135 -2.09153 D80 2.12306 0.00009 0.00071 -0.00029 0.00042 2.12348 D81 -2.12499 0.00012 0.00169 0.00120 0.00289 -2.12210 D82 2.06451 0.00009 0.00220 0.00069 0.00289 2.06740 D83 -0.00273 0.00009 0.00154 0.00042 0.00196 -0.00077 D84 2.09408 -0.00003 0.00144 -0.00006 0.00137 2.09545 D85 0.00040 -0.00006 0.00194 -0.00057 0.00137 0.00177 D86 -2.06685 -0.00006 0.00128 -0.00084 0.00045 -2.06640 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.012658 0.001800 NO RMS Displacement 0.002557 0.001200 NO Predicted change in Energy=-1.803372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219242 -0.914023 -0.640126 2 6 0 -0.061441 0.560192 -1.055859 3 6 0 -1.576029 -0.974202 0.043483 4 8 0 -2.129360 -1.916215 0.534021 5 6 0 -1.337923 1.230687 -0.571223 6 8 0 -1.663055 2.380101 -0.658604 7 8 0 -2.156208 0.292383 0.052931 8 6 0 1.229296 1.155662 -0.408943 9 6 0 2.374821 0.256952 -0.826113 10 6 0 2.236607 -1.023591 -0.460684 11 6 0 0.960939 -1.325510 0.298178 12 6 0 0.938222 -0.420028 1.562572 13 6 0 1.100960 1.067742 1.139551 14 1 0 1.357732 2.192078 -0.730539 15 1 0 3.235184 0.647366 -1.362676 16 1 0 0.005344 -0.576353 2.116649 17 1 0 1.995598 1.505734 1.591774 18 1 0 0.251407 1.672158 1.476346 19 1 0 1.750584 -0.726478 2.228171 20 1 0 -0.246531 -1.595289 -1.495950 21 1 0 -0.009777 0.689900 -2.141339 22 1 0 2.970994 -1.797904 -0.665171 23 1 0 0.863328 -2.379034 0.571320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539820 0.000000 3 C 1.520465 2.420102 0.000000 4 O 2.455923 3.596749 1.197578 0.000000 5 C 2.419912 1.521132 2.301324 3.427963 0.000000 6 O 3.596691 2.456633 3.428097 4.483094 1.197706 7 O 2.384865 2.385202 1.393174 2.260548 1.392686 8 C 2.536790 1.561758 3.551177 4.648245 2.573437 9 C 2.852181 2.465788 4.228612 5.182689 3.846765 10 C 2.464833 2.853704 3.846144 4.565948 4.227440 11 C 1.562871 2.536641 2.573809 3.155075 3.546091 12 C 2.536855 2.969232 2.989348 3.564625 3.529699 13 C 2.972806 2.535470 3.540786 4.439103 2.983529 14 H 3.484664 2.186992 4.385361 5.535069 2.866392 15 H 3.859155 3.312019 5.268258 6.240813 4.677603 16 H 2.786444 3.370609 2.637621 2.976056 3.506339 17 H 3.967635 3.483594 4.615605 5.462954 3.983286 18 H 3.374803 2.783237 3.520773 4.408226 2.629335 19 H 3.484612 3.965326 3.987554 4.397680 4.604995 20 H 1.094213 2.207723 2.126774 2.787260 3.167397 21 H 2.206827 1.094422 3.161618 4.294417 2.126426 22 H 3.310511 3.861207 4.675050 5.240769 5.267633 23 H 2.187652 3.484532 2.864024 3.028494 4.379612 6 7 8 9 10 6 O 0.000000 7 O 2.260099 0.000000 8 C 3.150758 3.524233 0.000000 9 C 4.565114 4.615648 1.514576 0.000000 10 C 5.179928 4.614371 2.401353 1.338817 0.000000 11 C 4.640294 3.520558 2.593887 2.401516 1.514714 12 C 4.420519 3.515970 2.540550 2.868438 2.478640 13 C 3.549003 3.520095 1.556288 2.478697 2.867772 14 H 3.027487 4.070680 1.092738 2.188222 3.344513 15 H 5.243170 5.585434 2.278499 1.086530 2.145424 16 H 4.384770 3.112225 3.297961 3.868936 3.438197 17 H 4.383431 4.591052 2.170861 2.747626 3.266214 18 H 2.953703 3.118734 2.185715 3.437007 3.867837 19 H 5.444010 4.586151 3.281549 3.268862 2.748533 20 H 4.302490 3.099872 3.305660 3.278867 2.750380 21 H 2.790808 3.095159 2.180237 2.757457 3.287384 22 H 6.239405 5.583294 3.438418 2.145637 1.086600 23 H 5.526725 4.064825 3.686316 3.344526 2.188185 11 12 13 14 15 11 C 0.000000 12 C 1.555346 0.000000 13 C 2.540702 1.555278 0.000000 14 H 3.686343 3.501063 2.197111 0.000000 15 H 3.438440 3.869424 3.315534 2.512082 0.000000 16 H 2.186603 1.096221 2.204119 4.195192 4.902556 17 H 3.280222 2.197148 1.093948 2.504213 3.316948 18 H 3.298109 2.203723 1.095668 2.522818 4.244192 19 H 2.169620 1.094014 2.196892 4.174478 4.121367 20 H 2.179372 3.484169 3.981624 4.183738 4.143623 21 H 3.309896 3.981155 3.484356 2.473251 3.337349 22 H 2.278491 3.315651 3.868589 4.304282 2.556493 23 H 1.092725 2.196791 3.501374 4.778528 4.304084 16 17 18 19 20 16 H 0.000000 17 H 2.927745 0.000000 18 H 2.350816 1.755911 0.000000 19 H 1.755231 2.334054 2.926812 0.000000 20 H 3.761987 4.917066 4.445076 4.314207 0.000000 21 H 4.442307 4.315466 3.757751 4.919107 2.386351 22 H 4.245679 4.118158 4.901386 3.317948 3.329221 23 H 2.524646 4.173103 4.195912 2.502662 2.473793 21 22 23 21 H 0.000000 22 H 4.153701 0.000000 23 H 4.187982 2.511748 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126010 -0.773207 -0.824848 2 6 0 -0.121718 0.766594 -0.831011 3 6 0 -1.452333 -1.148171 -0.182911 4 8 0 -1.899424 -2.237080 0.037497 5 6 0 -1.443646 1.153135 -0.185305 6 8 0 -1.880028 2.245972 0.037800 7 8 0 -2.151227 0.005795 0.164713 8 6 0 1.122249 1.293983 -0.047752 9 6 0 2.337596 0.657624 -0.689560 10 6 0 2.332844 -0.681151 -0.680053 11 6 0 1.112463 -1.299827 -0.030229 12 6 0 1.035878 -0.770558 1.430289 13 6 0 1.043586 0.784672 1.420732 14 1 0 1.141908 2.386058 -0.080332 15 1 0 3.142051 1.260556 -1.101716 16 1 0 0.137207 -1.160950 1.921903 17 1 0 1.903478 1.173414 1.974074 18 1 0 0.148944 1.189786 1.906517 19 1 0 1.891115 -1.160552 1.990057 20 1 0 -0.110046 -1.201262 -1.831733 21 1 0 -0.111233 1.185066 -1.842213 22 1 0 3.132706 -1.295858 -1.083854 23 1 0 1.123853 -2.392332 -0.048900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701850 0.9073963 0.6736400 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4278489511 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.755781957 A.U. after 10 cycles Convg = 0.3419D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177651 -0.000023636 0.000254233 2 6 -0.000390091 -0.000044108 -0.000121519 3 6 -0.000048346 0.000122291 -0.000028023 4 8 0.000033619 -0.000022181 0.000057213 5 6 0.000175123 0.000129504 0.000216706 6 8 0.000056092 -0.000101123 -0.000147084 7 8 -0.000103315 -0.000155581 -0.000056148 8 6 0.000158895 0.000277364 0.000458419 9 6 0.000116137 -0.000005839 -0.000028408 10 6 0.000135274 -0.000125881 0.000026720 11 6 -0.000106844 0.000019599 -0.000093875 12 6 -0.000068012 -0.000022155 0.000022127 13 6 -0.000016284 -0.000267379 -0.000585477 14 1 0.000006489 -0.000021784 0.000016866 15 1 0.000002500 0.000017061 -0.000040805 16 1 -0.000005261 -0.000001820 -0.000043257 17 1 0.000009693 0.000024664 -0.000005535 18 1 -0.000126337 0.000185644 0.000221902 19 1 0.000030268 -0.000005024 -0.000006154 20 1 -0.000085505 0.000010160 -0.000100776 21 1 0.000066539 -0.000025325 -0.000020866 22 1 -0.000015154 0.000016880 -0.000018233 23 1 -0.000003131 0.000018671 0.000021972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585477 RMS 0.000141888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000301479 RMS 0.000053920 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.84D-05 DEPred=-1.80D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 3.61D-02 DXNew= 2.0182D+00 1.0843D-01 Trust test= 1.02D+00 RLast= 3.61D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 1 0 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00452 0.00528 0.00941 0.01716 0.01943 Eigenvalues --- 0.02076 0.02255 0.02477 0.02968 0.03370 Eigenvalues --- 0.03700 0.04009 0.04402 0.04544 0.04853 Eigenvalues --- 0.05035 0.05069 0.05533 0.05656 0.05770 Eigenvalues --- 0.05927 0.06494 0.07683 0.07832 0.07962 Eigenvalues --- 0.08417 0.08841 0.09214 0.10066 0.11257 Eigenvalues --- 0.13105 0.15911 0.15976 0.16501 0.18178 Eigenvalues --- 0.20776 0.22362 0.24716 0.24987 0.25398 Eigenvalues --- 0.26046 0.27841 0.29094 0.29271 0.31358 Eigenvalues --- 0.33779 0.33865 0.34230 0.34713 0.35026 Eigenvalues --- 0.35040 0.35088 0.35124 0.35248 0.35352 Eigenvalues --- 0.35667 0.37339 0.40912 0.43103 0.45212 Eigenvalues --- 0.48075 1.01015 1.04342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.28372600D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00348 0.00671 0.01399 -0.00424 -0.01994 Iteration 1 RMS(Cart)= 0.00256784 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90984 -0.00002 -0.00006 -0.00007 -0.00014 2.90970 R2 2.87326 0.00003 0.00005 0.00030 0.00034 2.87360 R3 2.95340 -0.00010 -0.00042 -0.00162 -0.00204 2.95136 R4 2.06776 0.00007 0.00001 0.00030 0.00032 2.06808 R5 2.87452 -0.00013 0.00008 -0.00076 -0.00067 2.87385 R6 2.95129 0.00020 -0.00033 0.00096 0.00063 2.95192 R7 2.06816 0.00002 0.00002 0.00011 0.00013 2.06828 R8 2.26309 0.00003 0.00001 -0.00002 -0.00001 2.26309 R9 2.63272 -0.00005 -0.00002 -0.00026 -0.00028 2.63244 R10 2.26334 -0.00010 0.00003 -0.00020 -0.00017 2.26317 R11 2.63179 0.00010 0.00002 0.00031 0.00033 2.63213 R12 2.86213 0.00014 -0.00002 0.00057 0.00055 2.86269 R13 2.94096 -0.00030 0.00009 -0.00149 -0.00139 2.93956 R14 2.06498 -0.00002 0.00002 -0.00008 -0.00006 2.06492 R15 2.53000 0.00009 0.00001 0.00025 0.00026 2.53026 R16 2.05324 0.00003 0.00000 0.00003 0.00004 2.05328 R17 2.86239 0.00012 0.00003 0.00056 0.00059 2.86298 R18 2.05338 -0.00002 0.00000 -0.00003 -0.00003 2.05334 R19 2.93918 -0.00008 0.00018 -0.00039 -0.00021 2.93896 R20 2.06495 -0.00001 -0.00001 -0.00003 -0.00005 2.06490 R21 2.93905 0.00001 -0.00005 0.00005 0.00000 2.93905 R22 2.07156 -0.00002 -0.00001 -0.00001 -0.00001 2.07154 R23 2.06739 0.00002 -0.00001 0.00008 0.00006 2.06745 R24 2.06726 0.00002 -0.00001 0.00004 0.00003 2.06730 R25 2.07051 0.00027 -0.00007 0.00109 0.00102 2.07153 A1 1.82423 -0.00002 0.00002 -0.00039 -0.00039 1.82384 A2 1.91429 0.00003 0.00005 0.00066 0.00071 1.91500 A3 1.96868 -0.00002 -0.00026 -0.00096 -0.00122 1.96746 A4 1.97523 0.00001 0.00000 0.00023 0.00023 1.97546 A5 1.88048 -0.00001 -0.00002 -0.00038 -0.00040 1.88007 A6 1.90126 0.00001 0.00020 0.00075 0.00095 1.90221 A7 1.82347 0.00003 0.00005 0.00036 0.00041 1.82387 A8 1.91548 -0.00001 0.00003 -0.00032 -0.00030 1.91518 A9 1.96718 -0.00001 -0.00012 -0.00022 -0.00034 1.96685 A10 1.97524 -0.00004 0.00021 0.00009 0.00031 1.97555 A11 1.87903 0.00001 -0.00010 -0.00016 -0.00026 1.87877 A12 1.90354 0.00002 -0.00007 0.00024 0.00018 1.90371 A13 2.24926 -0.00004 0.00000 -0.00030 -0.00029 2.24897 A14 1.91631 0.00002 0.00002 0.00023 0.00022 1.91653 A15 2.11757 0.00002 0.00001 0.00005 0.00007 2.11764 A16 2.24923 -0.00012 0.00018 -0.00045 -0.00030 2.24893 A17 1.91651 0.00002 -0.00005 0.00004 -0.00004 1.91647 A18 2.11738 0.00010 -0.00002 0.00040 0.00036 2.11773 A19 1.94421 -0.00005 0.00009 -0.00022 -0.00016 1.94405 A20 1.85954 0.00000 0.00012 -0.00022 -0.00010 1.85944 A21 1.89912 -0.00009 0.00016 -0.00057 -0.00041 1.89871 A22 1.91438 0.00004 0.00014 0.00044 0.00058 1.91495 A23 1.87854 0.00004 -0.00019 -0.00010 -0.00029 1.87825 A24 1.97451 -0.00002 -0.00009 0.00024 0.00015 1.97466 A25 1.93489 0.00002 -0.00012 0.00014 0.00002 1.93491 A26 1.99795 -0.00002 -0.00011 0.00017 0.00005 1.99801 A27 2.11965 -0.00001 0.00009 -0.00013 -0.00004 2.11960 A28 2.16545 0.00002 0.00003 -0.00003 -0.00001 2.16544 A29 1.99801 -0.00003 0.00007 -0.00020 -0.00014 1.99788 A30 2.16572 0.00000 -0.00007 0.00000 -0.00007 2.16565 A31 2.11933 0.00003 0.00000 0.00020 0.00020 2.11953 A32 1.85741 0.00008 0.00018 0.00140 0.00158 1.85898 A33 1.90049 -0.00007 -0.00013 -0.00162 -0.00175 1.89874 A34 1.91395 -0.00001 -0.00011 0.00039 0.00028 1.91424 A35 1.87920 -0.00001 -0.00011 0.00024 0.00013 1.87932 A36 1.97429 -0.00002 0.00010 -0.00005 0.00005 1.97434 A37 1.93561 0.00002 0.00006 -0.00037 -0.00031 1.93530 A38 1.91162 0.00001 -0.00003 -0.00039 -0.00042 1.91121 A39 1.91803 -0.00001 -0.00019 -0.00058 -0.00077 1.91727 A40 1.89723 -0.00002 0.00031 0.00001 0.00031 1.89754 A41 1.94221 0.00000 0.00013 0.00019 0.00032 1.94253 A42 1.93450 0.00000 -0.00010 0.00029 0.00019 1.93469 A43 1.85923 0.00002 -0.00011 0.00049 0.00038 1.85961 A44 1.91060 0.00006 -0.00002 0.00082 0.00080 1.91139 A45 1.89785 -0.00005 -0.00014 -0.00112 -0.00125 1.89660 A46 1.91625 0.00007 -0.00012 0.00144 0.00132 1.91757 A47 1.93492 -0.00001 -0.00002 -0.00058 -0.00060 1.93432 A48 1.94224 -0.00003 0.00009 0.00036 0.00045 1.94268 A49 1.86103 -0.00003 0.00021 -0.00099 -0.00077 1.86025 D1 0.00484 0.00002 -0.00055 -0.00278 -0.00334 0.00150 D2 2.12776 -0.00002 -0.00026 -0.00263 -0.00289 2.12487 D3 -2.03017 -0.00001 -0.00041 -0.00270 -0.00311 -2.03328 D4 -2.11789 0.00000 -0.00058 -0.00317 -0.00376 -2.12165 D5 0.00503 -0.00003 -0.00029 -0.00302 -0.00331 0.00172 D6 2.13028 -0.00003 -0.00044 -0.00309 -0.00353 2.12675 D7 2.04279 -0.00002 -0.00070 -0.00396 -0.00466 2.03813 D8 -2.11747 -0.00005 -0.00041 -0.00381 -0.00421 -2.12169 D9 0.00778 -0.00005 -0.00055 -0.00388 -0.00443 0.00335 D10 -3.14018 0.00000 0.00005 0.00496 0.00501 -3.13517 D11 -0.00890 0.00001 0.00149 0.00327 0.00476 -0.00413 D12 -1.05812 0.00003 0.00011 0.00564 0.00575 -1.05237 D13 2.07316 0.00004 0.00156 0.00395 0.00551 2.07867 D14 1.04500 0.00005 0.00035 0.00646 0.00681 1.05182 D15 -2.10690 0.00005 0.00180 0.00477 0.00657 -2.10033 D16 -0.97396 0.00001 0.00035 0.00254 0.00289 -0.97107 D17 1.04721 0.00001 0.00025 0.00275 0.00300 1.05021 D18 -3.11517 -0.00001 0.00018 0.00152 0.00169 -3.11348 D19 -3.00341 0.00001 0.00030 0.00246 0.00277 -3.00065 D20 -0.98224 0.00001 0.00020 0.00267 0.00288 -0.97936 D21 1.13857 -0.00001 0.00013 0.00143 0.00157 1.14013 D22 1.18850 0.00001 0.00019 0.00228 0.00247 1.19097 D23 -3.07351 0.00001 0.00009 0.00249 0.00258 -3.07093 D24 -0.95270 -0.00001 0.00002 0.00125 0.00127 -0.95144 D25 3.12955 0.00005 0.00100 0.00138 0.00239 3.13194 D26 0.00056 -0.00004 -0.00054 0.00152 0.00098 0.00154 D27 1.04653 0.00007 0.00082 0.00150 0.00233 1.04886 D28 -2.08246 -0.00002 -0.00072 0.00163 0.00092 -2.08154 D29 -1.05846 0.00006 0.00084 0.00124 0.00209 -1.05637 D30 2.09573 -0.00003 -0.00070 0.00138 0.00068 2.09641 D31 0.96676 0.00001 0.00017 0.00164 0.00181 0.96857 D32 -1.05408 0.00000 0.00025 0.00215 0.00240 -1.05169 D33 3.10978 0.00001 0.00021 0.00206 0.00227 3.11205 D34 2.99604 0.00001 0.00038 0.00194 0.00231 2.99835 D35 0.97520 0.00001 0.00046 0.00244 0.00290 0.97810 D36 -1.14412 0.00001 0.00042 0.00236 0.00277 -1.14134 D37 -1.19613 0.00002 0.00034 0.00197 0.00231 -1.19382 D38 3.06622 0.00002 0.00042 0.00247 0.00290 3.06912 D39 0.94690 0.00002 0.00039 0.00238 0.00277 0.94967 D40 0.00979 -0.00003 -0.00194 -0.00246 -0.00440 0.00539 D41 -3.14120 -0.00003 -0.00062 -0.00400 -0.00462 3.13736 D42 -0.00646 0.00004 0.00156 0.00054 0.00210 -0.00436 D43 -3.13657 -0.00004 0.00013 0.00068 0.00082 -3.13574 D44 -1.02230 0.00004 0.00013 0.00052 0.00066 -1.02164 D45 2.13646 0.00004 0.00033 0.00030 0.00063 2.13709 D46 1.01233 -0.00004 0.00029 -0.00029 -0.00001 1.01232 D47 -2.11210 -0.00004 0.00049 -0.00051 -0.00003 -2.11213 D48 -3.12714 0.00000 -0.00006 -0.00002 -0.00008 -3.12722 D49 0.03162 0.00000 0.00014 -0.00024 -0.00010 0.03151 D50 1.04747 0.00000 -0.00031 -0.00025 -0.00056 1.04692 D51 -3.11947 -0.00001 -0.00044 -0.00114 -0.00158 -3.12105 D52 -1.08945 -0.00004 -0.00033 -0.00216 -0.00249 -1.09194 D53 -0.96109 0.00002 -0.00043 0.00035 -0.00008 -0.96117 D54 1.15515 0.00002 -0.00056 -0.00055 -0.00111 1.15405 D55 -3.09801 -0.00001 -0.00045 -0.00157 -0.00202 -3.10003 D56 -3.12897 0.00001 -0.00011 0.00002 -0.00009 -3.12907 D57 -1.01273 0.00000 -0.00024 -0.00088 -0.00112 -1.01385 D58 1.01729 -0.00003 -0.00013 -0.00190 -0.00203 1.01526 D59 0.00077 0.00002 -0.00006 -0.00028 -0.00034 0.00043 D60 -3.12434 0.00002 0.00024 -0.00004 0.00020 -3.12415 D61 3.12469 0.00003 -0.00027 -0.00005 -0.00032 3.12437 D62 -0.00043 0.00002 0.00003 0.00018 0.00022 -0.00021 D63 1.02271 -0.00001 -0.00015 -0.00071 -0.00086 1.02185 D64 -1.01275 0.00004 -0.00004 0.00034 0.00031 -1.01244 D65 3.12547 0.00003 -0.00010 0.00068 0.00058 3.12605 D66 -2.13487 0.00000 -0.00044 -0.00094 -0.00139 -2.13626 D67 2.11285 0.00004 -0.00033 0.00011 -0.00022 2.11263 D68 -0.03212 0.00003 -0.00039 0.00045 0.00005 -0.03207 D69 -1.04914 -0.00003 -0.00023 -0.00091 -0.00114 -1.05027 D70 1.08958 -0.00003 -0.00021 -0.00131 -0.00152 1.08807 D71 3.11808 -0.00003 -0.00028 -0.00104 -0.00131 3.11677 D72 0.95797 0.00002 -0.00014 0.00002 -0.00012 0.95785 D73 3.09669 0.00002 -0.00012 -0.00037 -0.00049 3.09619 D74 -1.15800 0.00003 -0.00019 -0.00010 -0.00029 -1.15829 D75 3.12650 0.00001 -0.00005 -0.00011 -0.00016 3.12634 D76 -1.01797 0.00001 -0.00003 -0.00051 -0.00054 -1.01851 D77 1.01053 0.00001 -0.00010 -0.00024 -0.00033 1.01020 D78 0.00215 -0.00003 0.00030 -0.00013 0.00017 0.00232 D79 -2.09153 0.00000 0.00050 0.00109 0.00159 -2.08994 D80 2.12348 0.00007 0.00019 0.00247 0.00266 2.12614 D81 -2.12210 -0.00003 0.00047 0.00074 0.00121 -2.12090 D82 2.06740 0.00001 0.00067 0.00196 0.00263 2.07003 D83 -0.00077 0.00007 0.00036 0.00334 0.00370 0.00293 D84 2.09545 -0.00005 0.00059 -0.00019 0.00041 2.09586 D85 0.00177 -0.00001 0.00080 0.00103 0.00183 0.00360 D86 -2.06640 0.00005 0.00049 0.00241 0.00290 -2.06350 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.017905 0.001800 NO RMS Displacement 0.002568 0.001200 NO Predicted change in Energy=-2.998639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219279 -0.913740 -0.638899 2 6 0 -0.061349 0.559999 -1.056001 3 6 0 -1.575120 -0.972025 0.047145 4 8 0 -2.126198 -1.912308 0.543496 5 6 0 -1.338226 1.231016 -0.574247 6 8 0 -1.663800 2.379894 -0.665703 7 8 0 -2.156997 0.293646 0.051065 8 6 0 1.228996 1.156105 -0.408090 9 6 0 2.375437 0.258189 -0.825518 10 6 0 2.237569 -1.022969 -0.461607 11 6 0 0.961414 -1.326141 0.296557 12 6 0 0.937544 -0.421890 1.561670 13 6 0 1.099985 1.066151 1.139489 14 1 0 1.357099 2.192961 -0.728287 15 1 0 3.236001 0.649625 -1.361052 16 1 0 0.003974 -0.579374 2.114238 17 1 0 1.995218 1.503219 1.591474 18 1 0 0.251093 1.671300 1.478377 19 1 0 1.749437 -0.728506 2.227821 20 1 0 -0.249693 -1.594576 -1.495174 21 1 0 -0.008445 0.688200 -2.141667 22 1 0 2.972587 -1.796596 -0.666332 23 1 0 0.864205 -2.379854 0.569012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539748 0.000000 3 C 1.520644 2.419820 0.000000 4 O 2.455918 3.596428 1.197574 0.000000 5 C 2.419959 1.520778 2.301225 3.427934 0.000000 6 O 3.596580 2.456054 3.428028 4.483188 1.197616 7 O 2.385075 2.385012 1.393025 2.260458 1.392862 8 C 2.536737 1.562089 3.549541 4.645213 2.573684 9 C 2.853207 2.466199 4.228695 5.181695 3.847183 10 C 2.465657 2.853790 3.846820 4.565481 4.228409 11 C 1.561790 2.536332 2.573248 3.152446 3.547632 12 C 2.534297 2.968855 2.984948 3.555916 3.531766 13 C 2.970368 2.534771 3.536038 4.431104 2.984786 14 H 3.484903 2.187683 4.383644 5.532090 2.865980 15 H 3.860644 3.312643 5.268742 6.240511 4.677673 16 H 2.782337 3.369399 2.630700 2.963372 3.508128 17 H 3.964877 3.482565 4.610759 5.454370 3.984506 18 H 3.374395 2.784904 3.517193 4.400882 2.633069 19 H 3.482562 3.965184 3.983382 4.388495 4.607057 20 H 1.094381 2.206930 2.126752 2.788978 3.164961 21 H 2.206576 1.094488 3.162549 4.296233 2.125976 22 H 3.311827 3.861367 4.676602 5.241629 5.268588 23 H 2.186887 3.484258 2.864373 3.026840 4.381338 6 7 8 9 10 6 O 0.000000 7 O 2.260405 0.000000 8 C 3.151554 3.524147 0.000000 9 C 4.565371 4.616559 1.514868 0.000000 10 C 5.180909 4.616116 2.401759 1.338956 0.000000 11 C 4.642455 3.522565 2.594161 2.401794 1.515025 12 C 4.424724 3.517116 2.540663 2.868573 2.478913 13 C 3.552907 3.519853 1.555550 2.478071 2.867408 14 H 3.027324 4.069848 1.092706 2.188564 3.344929 15 H 5.242651 5.586163 2.278755 1.086549 2.145562 16 H 4.389397 3.112658 3.297681 3.868787 3.438125 17 H 4.387690 4.590949 2.169295 2.745272 3.264276 18 H 2.960744 3.119944 2.186431 3.437682 3.868942 19 H 5.448378 4.587297 3.281866 3.269300 2.749183 20 H 4.299318 3.097426 3.306738 3.282145 2.753446 21 H 2.789355 3.095162 2.180708 2.756819 3.285617 22 H 6.240125 5.585374 3.438785 2.145709 1.086583 23 H 5.529062 4.067374 3.686571 3.344817 2.188479 11 12 13 14 15 11 C 0.000000 12 C 1.555233 0.000000 13 C 2.540235 1.555278 0.000000 14 H 3.686591 3.501054 2.196451 0.000000 15 H 3.438759 3.869541 3.314930 2.512479 0.000000 16 H 2.185935 1.096214 2.204342 4.194846 4.902455 17 H 3.278847 2.196726 1.093966 2.502844 3.314449 18 H 3.299380 2.204450 1.096206 2.522844 4.244508 19 H 2.169776 1.094047 2.197054 4.174623 4.121787 20 H 2.179252 3.482674 3.980270 4.185132 4.147829 21 H 3.308041 3.980189 3.483884 2.475209 3.337256 22 H 2.278882 3.315902 3.868197 4.304673 2.556564 23 H 1.092699 2.196445 3.500854 4.778762 4.304451 16 17 18 19 20 16 H 0.000000 17 H 2.928400 0.000000 18 H 2.351791 1.755851 0.000000 19 H 1.755501 2.333654 2.926734 0.000000 20 H 3.758036 4.915623 4.445081 4.313617 0.000000 21 H 4.440678 4.314541 3.760129 4.918296 2.384790 22 H 4.245687 4.116032 4.902307 3.318589 3.333298 23 H 2.523776 4.171675 4.196987 2.502445 2.473518 21 22 23 21 H 0.000000 22 H 4.151792 0.000000 23 H 4.185959 2.512278 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124261 -0.770815 -0.826683 2 6 0 -0.122949 0.768931 -0.828485 3 6 0 -1.449262 -1.149630 -0.183855 4 8 0 -1.892010 -2.239947 0.038329 5 6 0 -1.446439 1.151593 -0.184506 6 8 0 -1.885622 2.243236 0.038471 7 8 0 -2.152380 0.002042 0.162259 8 6 0 1.119203 1.296182 -0.041600 9 6 0 2.336923 0.665634 -0.685333 10 6 0 2.335246 -0.673318 -0.682503 11 6 0 1.115479 -1.297972 -0.036533 12 6 0 1.036222 -0.775862 1.426296 13 6 0 1.040482 0.779408 1.423489 14 1 0 1.136323 2.388420 -0.068586 15 1 0 3.140449 1.272465 -1.093611 16 1 0 0.137530 -1.170698 1.914295 17 1 0 1.900035 1.167040 1.978168 18 1 0 0.145463 1.181079 1.912642 19 1 0 1.891584 -1.166587 1.985428 20 1 0 -0.110183 -1.194819 -1.835490 21 1 0 -0.111526 1.189968 -1.838684 22 1 0 3.137071 -1.284091 -1.088330 23 1 0 1.129491 -2.390329 -0.060031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705065 0.9076037 0.6736394 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4804895855 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.755784402 A.U. after 9 cycles Convg = 0.3884D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073935 -0.000001655 -0.000192773 2 6 -0.000117230 0.000021395 -0.000228622 3 6 -0.000000131 0.000036328 -0.000030571 4 8 -0.000032646 -0.000059792 0.000022667 5 6 0.000110696 0.000011093 0.000118969 6 8 -0.000028810 0.000012279 -0.000061517 7 8 -0.000046777 -0.000046608 -0.000012074 8 6 0.000007070 0.000006957 0.000198824 9 6 -0.000007542 -0.000089443 -0.000012654 10 6 -0.000046687 0.000062055 0.000030731 11 6 0.000140536 -0.000059015 0.000134434 12 6 0.000025266 -0.000016410 0.000049537 13 6 -0.000003920 0.000039905 -0.000060132 14 1 -0.000010143 -0.000024121 -0.000037394 15 1 -0.000011348 0.000016133 -0.000033838 16 1 0.000048667 0.000035843 0.000008899 17 1 -0.000006179 0.000034869 0.000076501 18 1 0.000053854 -0.000036016 0.000029487 19 1 0.000001850 0.000038156 0.000001913 20 1 -0.000077166 0.000011600 -0.000026457 21 1 0.000087344 0.000013713 0.000030065 22 1 -0.000027087 0.000002187 -0.000013635 23 1 0.000014319 -0.000009455 0.000007641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228622 RMS 0.000065364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000255310 RMS 0.000036747 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -2.44D-06 DEPred=-3.00D-06 R= 8.15D-01 SS= 1.41D+00 RLast= 2.45D-02 DXNew= 2.0182D+00 7.3466D-02 Trust test= 8.15D-01 RLast= 2.45D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 1 1 0 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00416 0.00564 0.00952 0.01681 0.01944 Eigenvalues --- 0.02076 0.02281 0.02469 0.02972 0.03375 Eigenvalues --- 0.03548 0.04044 0.04404 0.04645 0.04813 Eigenvalues --- 0.04963 0.05069 0.05502 0.05615 0.05757 Eigenvalues --- 0.05960 0.06520 0.07688 0.07907 0.07979 Eigenvalues --- 0.08381 0.08780 0.09133 0.10835 0.11287 Eigenvalues --- 0.13128 0.15918 0.15997 0.16847 0.19090 Eigenvalues --- 0.20972 0.22393 0.24321 0.25040 0.25417 Eigenvalues --- 0.25902 0.27734 0.29118 0.29540 0.32772 Eigenvalues --- 0.33818 0.33999 0.34284 0.34739 0.35012 Eigenvalues --- 0.35069 0.35089 0.35141 0.35293 0.35366 Eigenvalues --- 0.35640 0.37354 0.40756 0.43237 0.45073 Eigenvalues --- 0.48318 1.01040 1.04435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.10480122D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83059 0.25847 -0.05754 -0.03406 0.00254 Iteration 1 RMS(Cart)= 0.00096865 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90970 0.00003 -0.00007 -0.00005 -0.00012 2.90958 R2 2.87360 0.00002 -0.00010 0.00004 -0.00006 2.87354 R3 2.95136 0.00026 0.00062 0.00057 0.00118 2.95254 R4 2.06808 0.00002 -0.00004 0.00010 0.00006 2.06814 R5 2.87385 -0.00001 0.00014 -0.00018 -0.00004 2.87381 R6 2.95192 0.00008 -0.00018 0.00051 0.00033 2.95225 R7 2.06828 -0.00002 0.00000 -0.00003 -0.00004 2.06825 R8 2.26309 0.00007 0.00000 0.00006 0.00006 2.26315 R9 2.63244 -0.00001 -0.00001 -0.00005 -0.00006 2.63237 R10 2.26317 0.00002 0.00000 0.00000 0.00000 2.26317 R11 2.63213 0.00005 -0.00005 0.00020 0.00016 2.63228 R12 2.86269 0.00000 -0.00010 0.00013 0.00004 2.86272 R13 2.93956 0.00004 0.00036 -0.00056 -0.00019 2.93937 R14 2.06492 -0.00001 0.00001 -0.00006 -0.00005 2.06486 R15 2.53026 -0.00007 -0.00005 0.00002 -0.00003 2.53023 R16 2.05328 0.00001 -0.00003 0.00007 0.00004 2.05332 R17 2.86298 -0.00007 -0.00024 0.00001 -0.00023 2.86275 R18 2.05334 -0.00002 0.00002 -0.00006 -0.00005 2.05330 R19 2.93896 0.00009 0.00004 0.00015 0.00018 2.93915 R20 2.06490 0.00001 0.00000 -0.00001 -0.00001 2.06489 R21 2.93905 0.00001 -0.00001 -0.00014 -0.00015 2.93890 R22 2.07154 -0.00004 0.00002 -0.00012 -0.00011 2.07144 R23 2.06745 -0.00001 0.00001 0.00001 0.00001 2.06746 R24 2.06730 0.00004 -0.00002 0.00012 0.00010 2.06740 R25 2.07153 -0.00005 -0.00031 0.00019 -0.00012 2.07141 A1 1.82384 0.00002 0.00012 0.00002 0.00014 1.82398 A2 1.91500 -0.00006 0.00003 -0.00003 0.00000 1.91500 A3 1.96746 0.00001 0.00016 -0.00026 -0.00010 1.96737 A4 1.97546 0.00003 -0.00009 0.00012 0.00003 1.97549 A5 1.88007 -0.00005 0.00002 -0.00029 -0.00027 1.87981 A6 1.90221 0.00004 -0.00021 0.00040 0.00019 1.90240 A7 1.82387 -0.00002 -0.00010 0.00002 -0.00008 1.82379 A8 1.91518 0.00001 -0.00002 -0.00009 -0.00011 1.91507 A9 1.96685 0.00002 0.00013 0.00015 0.00027 1.96712 A10 1.97555 0.00000 0.00028 0.00007 0.00036 1.97590 A11 1.87877 0.00002 -0.00004 0.00023 0.00019 1.87896 A12 1.90371 -0.00003 -0.00022 -0.00036 -0.00058 1.90313 A13 2.24897 0.00000 0.00006 -0.00005 0.00001 2.24898 A14 1.91653 -0.00001 -0.00003 -0.00001 -0.00005 1.91648 A15 2.11764 0.00001 -0.00001 0.00006 0.00004 2.11768 A16 2.24893 -0.00002 0.00011 -0.00014 -0.00002 2.24891 A17 1.91647 0.00002 0.00002 0.00002 0.00004 1.91651 A18 2.11773 0.00000 -0.00014 0.00012 -0.00001 2.11772 A19 1.94405 -0.00001 0.00001 -0.00006 -0.00004 1.94401 A20 1.85944 -0.00006 -0.00014 -0.00051 -0.00065 1.85879 A21 1.89871 0.00012 0.00019 0.00023 0.00043 1.89914 A22 1.91495 -0.00005 -0.00026 -0.00018 -0.00044 1.91452 A23 1.87825 -0.00001 0.00002 0.00043 0.00045 1.87870 A24 1.97466 0.00001 0.00013 -0.00023 -0.00010 1.97456 A25 1.93491 -0.00001 0.00006 0.00026 0.00031 1.93523 A26 1.99801 0.00001 0.00014 -0.00003 0.00011 1.99811 A27 2.11960 -0.00002 0.00000 -0.00009 -0.00009 2.11951 A28 2.16544 0.00002 -0.00014 0.00014 0.00000 2.16544 A29 1.99788 0.00003 -0.00003 0.00000 -0.00003 1.99784 A30 2.16565 -0.00001 0.00003 -0.00007 -0.00004 2.16561 A31 2.11953 -0.00002 0.00000 0.00008 0.00009 2.11962 A32 1.85898 -0.00006 -0.00041 -0.00020 -0.00061 1.85837 A33 1.89874 0.00008 0.00016 0.00039 0.00055 1.89929 A34 1.91424 0.00000 0.00010 0.00001 0.00011 1.91434 A35 1.87932 -0.00003 0.00008 -0.00026 -0.00018 1.87915 A36 1.97434 0.00001 0.00000 0.00011 0.00011 1.97445 A37 1.93530 0.00000 0.00006 -0.00004 0.00002 1.93532 A38 1.91121 0.00000 0.00013 -0.00001 0.00012 1.91132 A39 1.91727 0.00002 0.00004 0.00023 0.00027 1.91754 A40 1.89754 0.00002 -0.00018 0.00013 -0.00005 1.89750 A41 1.94253 -0.00002 -0.00009 -0.00008 -0.00017 1.94236 A42 1.93469 -0.00002 0.00011 -0.00031 -0.00020 1.93449 A43 1.85961 0.00000 -0.00002 0.00005 0.00003 1.85964 A44 1.91139 -0.00002 -0.00014 0.00011 -0.00003 1.91136 A45 1.89660 0.00004 0.00025 0.00028 0.00053 1.89713 A46 1.91757 0.00003 -0.00039 0.00042 0.00004 1.91761 A47 1.93432 -0.00001 0.00016 -0.00011 0.00005 1.93438 A48 1.94268 -0.00001 -0.00002 -0.00016 -0.00018 1.94251 A49 1.86025 -0.00003 0.00014 -0.00054 -0.00040 1.85985 D1 0.00150 0.00001 0.00010 -0.00080 -0.00070 0.00080 D2 2.12487 0.00000 0.00037 -0.00075 -0.00038 2.12449 D3 -2.03328 -0.00001 0.00015 -0.00116 -0.00101 -2.03429 D4 -2.12165 0.00000 0.00013 -0.00094 -0.00081 -2.12247 D5 0.00172 -0.00001 0.00039 -0.00089 -0.00049 0.00122 D6 2.12675 -0.00003 0.00018 -0.00131 -0.00113 2.12563 D7 2.03813 -0.00002 0.00027 -0.00126 -0.00098 2.03714 D8 -2.12169 -0.00003 0.00054 -0.00120 -0.00066 -2.12235 D9 0.00335 -0.00005 0.00032 -0.00162 -0.00130 0.00205 D10 -3.13517 0.00001 0.00035 0.00044 0.00079 -3.13438 D11 -0.00413 0.00001 0.00002 0.00126 0.00128 -0.00285 D12 -1.05237 -0.00004 0.00040 0.00049 0.00089 -1.05148 D13 2.07867 -0.00004 0.00008 0.00131 0.00138 2.08005 D14 1.05182 0.00000 0.00010 0.00086 0.00096 1.05278 D15 -2.10033 0.00000 -0.00023 0.00168 0.00145 -2.09888 D16 -0.97107 -0.00002 -0.00041 0.00035 -0.00007 -0.97114 D17 1.05021 -0.00005 -0.00045 0.00014 -0.00031 1.04990 D18 -3.11348 0.00000 -0.00022 0.00034 0.00012 -3.11336 D19 -3.00065 -0.00003 -0.00052 0.00026 -0.00026 -3.00090 D20 -0.97936 -0.00005 -0.00056 0.00005 -0.00051 -0.97987 D21 1.14013 0.00000 -0.00033 0.00025 -0.00007 1.14006 D22 1.19097 -0.00002 -0.00034 0.00027 -0.00007 1.19090 D23 -3.07093 -0.00004 -0.00038 0.00006 -0.00032 -3.07125 D24 -0.95144 0.00001 -0.00015 0.00026 0.00012 -0.95132 D25 3.13194 0.00003 -0.00037 0.00137 0.00101 3.13295 D26 0.00154 -0.00002 -0.00020 0.00012 -0.00008 0.00146 D27 1.04886 0.00003 -0.00043 0.00142 0.00100 1.04985 D28 -2.08154 -0.00002 -0.00026 0.00017 -0.00009 -2.08163 D29 -1.05637 0.00005 -0.00030 0.00167 0.00137 -1.05500 D30 2.09641 0.00000 -0.00013 0.00041 0.00029 2.09670 D31 0.96857 0.00004 -0.00020 0.00091 0.00071 0.96928 D32 -1.05169 0.00002 -0.00025 0.00056 0.00032 -1.05137 D33 3.11205 -0.00001 -0.00028 0.00021 -0.00007 3.11199 D34 2.99835 0.00002 -0.00017 0.00093 0.00076 2.99911 D35 0.97810 0.00000 -0.00022 0.00058 0.00036 0.97846 D36 -1.14134 -0.00003 -0.00025 0.00023 -0.00002 -1.14137 D37 -1.19382 0.00003 -0.00019 0.00102 0.00083 -1.19299 D38 3.06912 0.00001 -0.00024 0.00067 0.00043 3.06955 D39 0.94967 -0.00002 -0.00027 0.00032 0.00005 0.94972 D40 0.00539 -0.00002 -0.00015 -0.00126 -0.00141 0.00398 D41 3.13736 -0.00002 -0.00045 -0.00051 -0.00096 3.13640 D42 -0.00436 0.00003 0.00022 0.00070 0.00093 -0.00343 D43 -3.13574 -0.00002 0.00037 -0.00044 -0.00006 -3.13580 D44 -1.02164 -0.00008 -0.00028 -0.00035 -0.00063 -1.02227 D45 2.13709 -0.00008 -0.00009 -0.00138 -0.00147 2.13562 D46 1.01232 0.00002 -0.00011 -0.00013 -0.00024 1.01208 D47 -2.11213 0.00002 0.00008 -0.00116 -0.00108 -2.11321 D48 -3.12722 0.00001 0.00006 0.00035 0.00042 -3.12680 D49 0.03151 0.00001 0.00025 -0.00068 -0.00043 0.03109 D50 1.04692 -0.00001 0.00005 0.00087 0.00091 1.04783 D51 -3.12105 -0.00001 0.00032 0.00097 0.00129 -3.11976 D52 -1.09194 0.00000 0.00042 0.00072 0.00113 -1.09081 D53 -0.96117 0.00001 0.00010 0.00112 0.00122 -0.95995 D54 1.15405 0.00001 0.00037 0.00123 0.00160 1.15565 D55 -3.10003 0.00002 0.00047 0.00097 0.00144 -3.09859 D56 -3.12907 0.00000 -0.00011 0.00096 0.00084 -3.12822 D57 -1.01385 0.00000 0.00016 0.00106 0.00122 -1.01262 D58 1.01526 0.00001 0.00026 0.00081 0.00106 1.01633 D59 0.00043 0.00001 0.00008 -0.00021 -0.00014 0.00029 D60 -3.12415 0.00001 0.00011 -0.00096 -0.00086 -3.12500 D61 3.12437 0.00001 -0.00012 0.00085 0.00073 3.12510 D62 -0.00021 0.00000 -0.00009 0.00010 0.00001 -0.00020 D63 1.02185 0.00004 0.00004 0.00033 0.00037 1.02222 D64 -1.01244 -0.00001 0.00002 0.00010 0.00012 -1.01232 D65 3.12605 0.00001 -0.00011 0.00027 0.00016 3.12620 D66 -2.13626 0.00005 0.00001 0.00105 0.00107 -2.13519 D67 2.11263 0.00000 -0.00001 0.00083 0.00082 2.11345 D68 -0.03207 0.00001 -0.00014 0.00099 0.00085 -0.03121 D69 -1.05027 0.00004 0.00026 0.00116 0.00142 -1.04885 D70 1.08807 0.00003 0.00026 0.00121 0.00147 1.08953 D71 3.11677 0.00005 0.00015 0.00147 0.00162 3.11839 D72 0.95785 0.00000 -0.00009 0.00099 0.00090 0.95875 D73 3.09619 -0.00002 -0.00009 0.00103 0.00094 3.09713 D74 -1.15829 0.00001 -0.00020 0.00130 0.00110 -1.15719 D75 3.12634 -0.00001 0.00000 0.00092 0.00092 3.12726 D76 -1.01851 -0.00002 0.00000 0.00097 0.00096 -1.01755 D77 1.01020 0.00000 -0.00011 0.00123 0.00112 1.01132 D78 0.00232 0.00000 0.00008 -0.00146 -0.00138 0.00094 D79 -2.08994 -0.00003 -0.00024 -0.00181 -0.00205 -2.09199 D80 2.12614 0.00002 -0.00051 -0.00096 -0.00147 2.12468 D81 -2.12090 -0.00002 0.00000 -0.00169 -0.00168 -2.12258 D82 2.07003 -0.00004 -0.00032 -0.00204 -0.00236 2.06767 D83 0.00293 0.00000 -0.00059 -0.00118 -0.00177 0.00115 D84 2.09586 0.00001 0.00002 -0.00150 -0.00148 2.09437 D85 0.00360 -0.00001 -0.00031 -0.00185 -0.00216 0.00144 D86 -2.06350 0.00003 -0.00058 -0.00100 -0.00157 -2.06508 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004290 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-8.463120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219494 -0.913452 -0.638909 2 6 0 -0.061191 0.560188 -1.055982 3 6 0 -1.575428 -0.971661 0.046891 4 8 0 -2.126367 -1.911790 0.543765 5 6 0 -1.338497 1.231142 -0.575349 6 8 0 -1.664447 2.379821 -0.667973 7 8 0 -2.157872 0.293715 0.049272 8 6 0 1.229027 1.156119 -0.407236 9 6 0 2.375084 0.258002 -0.825351 10 6 0 2.237185 -1.023216 -0.461727 11 6 0 0.961498 -1.326289 0.297021 12 6 0 0.938696 -0.422078 1.562302 13 6 0 1.099897 1.066043 1.140223 14 1 0 1.357143 2.192875 -0.727658 15 1 0 3.235136 0.649303 -1.361854 16 1 0 0.006014 -0.579875 2.116167 17 1 0 1.994350 1.504137 1.592889 18 1 0 0.250359 1.670232 1.479002 19 1 0 1.751676 -0.728251 2.227342 20 1 0 -0.250154 -1.594201 -1.495285 21 1 0 -0.007008 0.688562 -2.141545 22 1 0 2.971656 -1.797004 -0.667673 23 1 0 0.864188 -2.379997 0.569435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539683 0.000000 3 C 1.520614 2.419877 0.000000 4 O 2.455924 3.596501 1.197606 0.000000 5 C 2.419812 1.520755 2.301230 3.427999 0.000000 6 O 3.596440 2.456022 3.428030 4.483258 1.197617 7 O 2.384985 2.385091 1.392991 2.260480 1.392945 8 C 2.536732 1.562264 3.549457 4.644905 2.574115 9 C 2.852876 2.465755 4.228407 5.181269 3.847101 10 C 2.465504 2.853566 3.846734 4.565213 4.228538 11 C 1.562415 2.536791 2.573775 3.152555 3.548444 12 C 2.535386 2.969854 2.986524 3.556862 3.533878 13 C 2.970606 2.535217 3.536237 4.430804 2.986001 14 H 3.484670 2.187495 4.383399 5.531694 2.866113 15 H 3.859963 3.311687 5.268169 6.239895 4.677097 16 H 2.784344 3.371467 2.633696 2.965383 3.511659 17 H 3.965699 3.483218 4.611182 5.454313 3.985430 18 H 3.373682 2.784852 3.516254 4.399361 2.633936 19 H 3.483562 3.965700 3.985377 4.390263 4.609063 20 H 1.094413 2.206828 2.126550 2.789044 3.164386 21 H 2.206697 1.094469 3.163153 4.297023 2.126082 22 H 3.311334 3.860739 4.676298 5.241241 5.268359 23 H 2.187514 3.484680 2.864993 3.027093 4.382085 6 7 8 9 10 6 O 0.000000 7 O 2.260475 0.000000 8 C 3.152400 3.524659 0.000000 9 C 4.565600 4.616701 1.514887 0.000000 10 C 5.181306 4.616487 2.401844 1.338939 0.000000 11 C 4.643496 3.523671 2.594205 2.401651 1.514902 12 C 4.427316 3.519993 2.540488 2.868207 2.478736 13 C 3.554882 3.521323 1.555447 2.478410 2.867868 14 H 3.027957 4.070105 1.092678 2.188488 3.344911 15 H 5.242335 5.585897 2.278734 1.086572 2.145566 16 H 4.393367 3.117309 3.298029 3.868729 3.438053 17 H 4.389205 4.592257 2.169640 2.746943 3.266179 18 H 2.963022 3.120658 2.186320 3.437862 3.868923 19 H 5.450950 4.590530 3.281008 3.268068 2.748420 20 H 4.298549 3.096655 3.306976 3.281973 2.753384 21 H 2.789064 3.095448 2.180417 2.755378 3.284566 22 H 6.240138 5.585443 3.438825 2.145649 1.086559 23 H 5.530013 4.068433 3.686612 3.344739 2.188440 11 12 13 14 15 11 C 0.000000 12 C 1.555330 0.000000 13 C 2.540353 1.555198 0.000000 14 H 3.686600 3.500999 2.196566 0.000000 15 H 3.438642 3.869390 3.315615 2.512304 0.000000 16 H 2.186178 1.096158 2.204108 4.195358 4.902523 17 H 3.279843 2.196736 1.094021 2.503064 3.316745 18 H 3.298778 2.204203 1.096143 2.523385 4.245191 19 H 2.169832 1.094055 2.196847 4.173806 4.120757 20 H 2.179963 3.483687 3.980633 4.185045 4.147091 21 H 3.308207 3.980748 3.483924 2.474458 3.334809 22 H 2.278803 3.316042 3.868980 4.304577 2.556507 23 H 1.092693 2.196539 3.500935 4.778767 4.304408 16 17 18 19 20 16 H 0.000000 17 H 2.927526 0.000000 18 H 2.351311 1.755580 0.000000 19 H 1.755480 2.333447 2.926890 0.000000 20 H 3.759929 4.916739 4.444482 4.314528 0.000000 21 H 4.442658 4.314695 3.760089 4.918079 2.384907 22 H 4.245728 4.118592 4.902591 3.318388 3.332587 23 H 2.523744 4.172676 4.196243 2.502910 2.474329 21 22 23 21 H 0.000000 22 H 4.150033 0.000000 23 H 4.186221 2.512318 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124254 -0.770271 -0.826788 2 6 0 -0.123655 0.769412 -0.827731 3 6 0 -1.448748 -1.150255 -0.183673 4 8 0 -1.890466 -2.240990 0.038687 5 6 0 -1.447521 1.150974 -0.183927 6 8 0 -1.887745 2.242268 0.038713 7 8 0 -2.153073 0.000801 0.161895 8 6 0 1.118458 1.296700 -0.040464 9 6 0 2.335901 0.667329 -0.685916 10 6 0 2.335141 -0.671609 -0.684122 11 6 0 1.116637 -1.297502 -0.037257 12 6 0 1.038864 -0.776236 1.426056 13 6 0 1.040780 0.778960 1.424230 14 1 0 1.134806 2.388932 -0.067096 15 1 0 3.138253 1.275038 -1.095258 16 1 0 0.141664 -1.172541 1.915481 17 1 0 1.899497 1.167613 1.979598 18 1 0 0.145189 1.178768 1.913720 19 1 0 1.895811 -1.165828 1.983564 20 1 0 -0.110674 -1.193620 -1.835912 21 1 0 -0.111814 1.191286 -1.837555 22 1 0 3.136621 -1.281466 -1.091939 23 1 0 1.131308 -2.389830 -0.061408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703350 0.9073183 0.6735260 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4188672860 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.755785261 A.U. after 8 cycles Convg = 0.6312D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050487 -0.000087857 0.000007366 2 6 -0.000057235 0.000026521 -0.000101587 3 6 -0.000027096 0.000008149 -0.000044701 4 8 -0.000005795 -0.000019657 0.000014628 5 6 0.000040588 0.000003127 0.000017376 6 8 -0.000009296 0.000008084 -0.000013583 7 8 0.000002486 0.000006024 0.000036258 8 6 -0.000015890 -0.000011595 0.000101041 9 6 0.000045818 -0.000036293 -0.000012748 10 6 -0.000010221 0.000065240 0.000007497 11 6 -0.000000355 0.000012382 0.000009157 12 6 -0.000018071 -0.000042121 -0.000001655 13 6 0.000009588 0.000047522 -0.000056409 14 1 0.000008543 0.000004537 -0.000011150 15 1 -0.000012815 0.000009274 -0.000012673 16 1 0.000004328 0.000006900 0.000010212 17 1 -0.000002758 0.000009554 0.000017002 18 1 0.000002064 -0.000005482 0.000019039 19 1 -0.000005268 0.000006382 -0.000013447 20 1 -0.000034700 0.000000717 0.000010757 21 1 0.000044220 0.000001742 0.000025601 22 1 -0.000006481 -0.000008200 -0.000004019 23 1 -0.000002141 -0.000004952 -0.000003961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101587 RMS 0.000030481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000040901 RMS 0.000010791 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -8.58D-07 DEPred=-8.46D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.68D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 0 1 1 0 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00381 0.00564 0.01025 0.01605 0.01988 Eigenvalues --- 0.02077 0.02287 0.02468 0.02980 0.03387 Eigenvalues --- 0.03772 0.04029 0.04394 0.04661 0.04813 Eigenvalues --- 0.04911 0.05071 0.05393 0.05604 0.05749 Eigenvalues --- 0.05888 0.06540 0.07710 0.07891 0.07968 Eigenvalues --- 0.08470 0.08671 0.09088 0.10611 0.11385 Eigenvalues --- 0.12989 0.15908 0.15996 0.16494 0.19105 Eigenvalues --- 0.21841 0.22386 0.24311 0.25042 0.25327 Eigenvalues --- 0.25781 0.27706 0.29144 0.29997 0.32664 Eigenvalues --- 0.33877 0.33939 0.34312 0.34704 0.35041 Eigenvalues --- 0.35050 0.35078 0.35117 0.35191 0.35380 Eigenvalues --- 0.35730 0.37254 0.40645 0.43162 0.45020 Eigenvalues --- 0.48208 1.01082 1.04299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.77881614D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22540 -0.18464 -0.09207 0.04171 0.00960 Iteration 1 RMS(Cart)= 0.00047251 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90958 0.00004 0.00002 0.00015 0.00017 2.90975 R2 2.87354 0.00001 0.00002 0.00005 0.00007 2.87361 R3 2.95254 -0.00001 0.00001 0.00007 0.00009 2.95262 R4 2.06814 -0.00001 0.00002 -0.00002 -0.00001 2.06814 R5 2.87381 -0.00001 -0.00004 -0.00005 -0.00009 2.87372 R6 2.95225 0.00002 0.00013 0.00015 0.00027 2.95252 R7 2.06825 -0.00002 -0.00001 -0.00007 -0.00008 2.06817 R8 2.26315 0.00002 0.00002 0.00002 0.00003 2.26318 R9 2.63237 0.00001 0.00000 0.00000 0.00001 2.63238 R10 2.26317 0.00001 0.00001 0.00000 0.00001 2.26317 R11 2.63228 0.00002 0.00004 0.00003 0.00007 2.63235 R12 2.86272 0.00002 0.00003 0.00002 0.00005 2.86277 R13 2.93937 -0.00002 -0.00014 -0.00012 -0.00025 2.93912 R14 2.06486 0.00001 -0.00001 0.00003 0.00002 2.06488 R15 2.53023 -0.00002 -0.00001 -0.00004 -0.00005 2.53018 R16 2.05332 0.00000 0.00002 -0.00002 0.00000 2.05332 R17 2.86275 0.00001 0.00004 0.00001 0.00004 2.86279 R18 2.05330 0.00000 -0.00002 0.00002 0.00000 2.05330 R19 2.93915 0.00000 0.00005 -0.00010 -0.00006 2.93909 R20 2.06489 0.00000 0.00000 0.00001 0.00001 2.06490 R21 2.93890 0.00003 -0.00004 0.00016 0.00012 2.93902 R22 2.07144 0.00000 -0.00003 0.00002 -0.00001 2.07143 R23 2.06746 -0.00001 0.00000 -0.00003 -0.00004 2.06743 R24 2.06740 0.00001 0.00003 0.00002 0.00005 2.06745 R25 2.07141 0.00000 0.00006 -0.00002 0.00004 2.07145 A1 1.82398 0.00000 -0.00001 -0.00006 -0.00007 1.82391 A2 1.91500 -0.00002 -0.00005 -0.00001 -0.00006 1.91494 A3 1.96737 0.00000 -0.00003 0.00012 0.00009 1.96745 A4 1.97549 0.00001 0.00007 -0.00007 0.00000 1.97549 A5 1.87981 -0.00001 -0.00008 -0.00009 -0.00017 1.87964 A6 1.90240 0.00001 0.00010 0.00011 0.00020 1.90260 A7 1.82379 0.00000 0.00001 0.00002 0.00003 1.82382 A8 1.91507 0.00000 0.00000 -0.00005 -0.00005 1.91502 A9 1.96712 0.00000 0.00002 0.00019 0.00020 1.96732 A10 1.97590 -0.00002 -0.00008 -0.00021 -0.00029 1.97561 A11 1.87896 0.00002 0.00009 0.00026 0.00035 1.87931 A12 1.90313 -0.00001 -0.00003 -0.00019 -0.00022 1.90292 A13 2.24898 0.00000 -0.00001 -0.00003 -0.00004 2.24894 A14 1.91648 -0.00001 0.00000 0.00004 0.00003 1.91651 A15 2.11768 0.00001 0.00001 -0.00001 0.00001 2.11769 A16 2.24891 0.00000 -0.00004 0.00003 -0.00002 2.24889 A17 1.91651 0.00000 0.00000 0.00002 0.00002 1.91653 A18 2.11772 0.00000 0.00004 -0.00005 -0.00001 2.11772 A19 1.94401 0.00001 -0.00001 -0.00001 -0.00002 1.94399 A20 1.85879 -0.00002 -0.00008 -0.00018 -0.00026 1.85853 A21 1.89914 0.00002 0.00003 0.00010 0.00013 1.89927 A22 1.91452 0.00000 0.00001 -0.00014 -0.00013 1.91439 A23 1.87870 0.00001 0.00011 0.00015 0.00026 1.87896 A24 1.97456 -0.00001 -0.00011 -0.00003 -0.00014 1.97442 A25 1.93523 0.00000 0.00003 0.00009 0.00013 1.93535 A26 1.99811 -0.00001 -0.00005 -0.00006 -0.00011 1.99801 A27 2.11951 -0.00001 -0.00002 -0.00004 -0.00006 2.11945 A28 2.16544 0.00002 0.00007 0.00010 0.00017 2.16561 A29 1.99784 0.00002 0.00001 0.00008 0.00010 1.99794 A30 2.16561 0.00000 -0.00002 0.00002 0.00000 2.16561 A31 2.11962 -0.00002 0.00001 -0.00011 -0.00009 2.11952 A32 1.85837 0.00000 -0.00002 0.00002 0.00000 1.85837 A33 1.89929 0.00001 0.00015 -0.00010 0.00005 1.89934 A34 1.91434 -0.00001 -0.00005 0.00004 -0.00001 1.91434 A35 1.87915 -0.00001 -0.00009 0.00006 -0.00003 1.87912 A36 1.97445 0.00001 0.00003 -0.00005 -0.00002 1.97443 A37 1.93532 0.00000 -0.00001 0.00003 0.00002 1.93534 A38 1.91132 0.00001 -0.00001 0.00001 0.00000 1.91132 A39 1.91754 0.00000 0.00008 0.00011 0.00019 1.91773 A40 1.89750 0.00000 0.00006 -0.00021 -0.00014 1.89735 A41 1.94236 0.00000 -0.00001 0.00001 0.00000 1.94236 A42 1.93449 -0.00001 -0.00012 0.00003 -0.00009 1.93441 A43 1.85964 0.00000 0.00000 0.00004 0.00004 1.85967 A44 1.91136 -0.00001 0.00001 -0.00003 -0.00002 1.91135 A45 1.89713 0.00001 0.00007 0.00012 0.00018 1.89732 A46 1.91761 0.00002 0.00014 0.00003 0.00017 1.91777 A47 1.93438 0.00000 -0.00003 0.00004 0.00001 1.93439 A48 1.94251 -0.00001 -0.00006 -0.00006 -0.00012 1.94239 A49 1.85985 -0.00001 -0.00012 -0.00010 -0.00022 1.85963 D1 0.00080 0.00001 0.00002 -0.00040 -0.00038 0.00042 D2 2.12449 -0.00001 -0.00007 -0.00066 -0.00074 2.12376 D3 -2.03429 -0.00001 -0.00010 -0.00082 -0.00091 -2.03520 D4 -2.12247 0.00001 -0.00003 -0.00027 -0.00030 -2.12277 D5 0.00122 -0.00001 -0.00012 -0.00054 -0.00066 0.00056 D6 2.12563 -0.00001 -0.00015 -0.00069 -0.00084 2.12479 D7 2.03714 0.00000 -0.00010 -0.00048 -0.00058 2.03656 D8 -2.12235 -0.00002 -0.00019 -0.00075 -0.00094 -2.12329 D9 0.00205 -0.00002 -0.00022 -0.00090 -0.00111 0.00094 D10 -3.13438 0.00001 0.00005 0.00011 0.00015 -3.13423 D11 -0.00285 -0.00001 -0.00004 -0.00004 -0.00008 -0.00293 D12 -1.05148 -0.00001 0.00002 0.00001 0.00003 -1.05145 D13 2.08005 -0.00003 -0.00006 -0.00014 -0.00020 2.07985 D14 1.05278 0.00001 0.00013 0.00005 0.00017 1.05295 D15 -2.09888 -0.00001 0.00004 -0.00010 -0.00006 -2.09894 D16 -0.97114 0.00000 0.00003 0.00037 0.00040 -0.97074 D17 1.04990 0.00000 -0.00002 0.00040 0.00038 1.05028 D18 -3.11336 0.00000 0.00004 0.00039 0.00043 -3.11293 D19 -3.00090 0.00001 0.00002 0.00050 0.00053 -3.00038 D20 -0.97987 0.00000 -0.00002 0.00053 0.00051 -0.97936 D21 1.14006 0.00001 0.00004 0.00053 0.00056 1.14062 D22 1.19090 0.00001 0.00002 0.00058 0.00060 1.19150 D23 -3.07125 0.00000 -0.00002 0.00061 0.00058 -3.07066 D24 -0.95132 0.00001 0.00003 0.00060 0.00063 -0.95068 D25 3.13295 0.00000 0.00047 0.00029 0.00076 3.13371 D26 0.00146 0.00000 0.00000 0.00073 0.00074 0.00220 D27 1.04985 0.00000 0.00051 0.00046 0.00096 1.05082 D28 -2.08163 0.00000 0.00004 0.00090 0.00094 -2.08069 D29 -1.05500 0.00001 0.00053 0.00064 0.00118 -1.05383 D30 2.09670 0.00001 0.00007 0.00109 0.00115 2.09785 D31 0.96928 0.00002 0.00016 0.00048 0.00064 0.96992 D32 -1.05137 0.00000 0.00006 0.00034 0.00040 -1.05097 D33 3.11199 0.00000 -0.00001 0.00025 0.00024 3.11223 D34 2.99911 0.00001 0.00012 0.00034 0.00046 2.99958 D35 0.97846 -0.00001 0.00002 0.00020 0.00022 0.97869 D36 -1.14137 -0.00001 -0.00005 0.00011 0.00007 -1.14130 D37 -1.19299 0.00001 0.00016 0.00040 0.00057 -1.19242 D38 3.06955 0.00000 0.00006 0.00027 0.00033 3.06988 D39 0.94972 0.00000 -0.00001 0.00018 0.00017 0.94989 D40 0.00398 0.00001 0.00004 0.00053 0.00057 0.00456 D41 3.13640 -0.00001 -0.00004 0.00039 0.00036 3.13676 D42 -0.00343 0.00000 -0.00003 -0.00081 -0.00084 -0.00426 D43 -3.13580 -0.00001 -0.00045 -0.00040 -0.00086 -3.13666 D44 -1.02227 -0.00001 -0.00004 -0.00015 -0.00019 -1.02246 D45 2.13562 -0.00001 -0.00032 -0.00047 -0.00079 2.13483 D46 1.01208 0.00000 0.00001 -0.00004 -0.00004 1.01204 D47 -2.11321 0.00000 -0.00027 -0.00037 -0.00064 -2.11385 D48 -3.12680 0.00000 0.00006 0.00016 0.00022 -3.12658 D49 0.03109 0.00000 -0.00022 -0.00016 -0.00038 0.03070 D50 1.04783 0.00000 0.00020 0.00007 0.00027 1.04810 D51 -3.11976 0.00000 0.00021 0.00018 0.00039 -3.11937 D52 -1.09081 0.00000 0.00018 0.00014 0.00032 -1.09049 D53 -0.95995 0.00000 0.00022 0.00015 0.00037 -0.95958 D54 1.15565 0.00000 0.00023 0.00025 0.00049 1.15614 D55 -3.09859 0.00000 0.00020 0.00022 0.00042 -3.09817 D56 -3.12822 0.00000 0.00026 0.00002 0.00028 -3.12794 D57 -1.01262 0.00000 0.00027 0.00013 0.00040 -1.01223 D58 1.01633 0.00001 0.00024 0.00009 0.00033 1.01665 D59 0.00029 0.00001 -0.00004 -0.00005 -0.00009 0.00020 D60 -3.12500 0.00001 -0.00025 -0.00024 -0.00049 -3.12549 D61 3.12510 0.00001 0.00024 0.00029 0.00053 3.12563 D62 -0.00020 0.00001 0.00004 0.00009 0.00013 -0.00007 D63 1.02222 0.00001 0.00011 0.00003 0.00014 1.02237 D64 -1.01232 0.00000 0.00000 0.00011 0.00011 -1.01221 D65 3.12620 0.00000 0.00005 0.00007 0.00012 3.12632 D66 -2.13519 0.00002 0.00031 0.00022 0.00053 -2.13466 D67 2.11345 0.00001 0.00020 0.00030 0.00049 2.11395 D68 -0.03121 0.00001 0.00025 0.00026 0.00051 -0.03070 D69 -1.04885 -0.00001 0.00025 -0.00002 0.00023 -1.04862 D70 1.08953 0.00000 0.00028 0.00007 0.00035 1.08988 D71 3.11839 0.00000 0.00036 0.00007 0.00042 3.11882 D72 0.95875 -0.00001 0.00025 -0.00002 0.00024 0.95899 D73 3.09713 0.00000 0.00028 0.00007 0.00036 3.09749 D74 -1.15719 0.00000 0.00036 0.00007 0.00043 -1.15676 D75 3.12726 0.00000 0.00022 -0.00002 0.00020 3.12745 D76 -1.01755 0.00000 0.00025 0.00007 0.00032 -1.01723 D77 1.01132 0.00000 0.00033 0.00006 0.00039 1.01171 D78 0.00094 0.00000 -0.00036 -0.00014 -0.00050 0.00045 D79 -2.09199 0.00000 -0.00043 -0.00029 -0.00072 -2.09271 D80 2.12468 0.00001 -0.00022 -0.00016 -0.00038 2.12430 D81 -2.12258 -0.00001 -0.00044 -0.00029 -0.00073 -2.12331 D82 2.06767 -0.00001 -0.00051 -0.00045 -0.00096 2.06671 D83 0.00115 0.00000 -0.00030 -0.00031 -0.00061 0.00054 D84 2.09437 -0.00001 -0.00036 -0.00037 -0.00072 2.09365 D85 0.00144 -0.00001 -0.00043 -0.00052 -0.00095 0.00049 D86 -2.06508 0.00001 -0.00022 -0.00039 -0.00060 -2.06568 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002763 0.001800 NO RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-1.384786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219560 -0.913554 -0.638869 2 6 0 -0.061046 0.560078 -1.056210 3 6 0 -1.575399 -0.971290 0.047242 4 8 0 -2.126388 -1.911200 0.544514 5 6 0 -1.338298 1.231259 -0.575908 6 8 0 -1.664387 2.379829 -0.669435 7 8 0 -2.157501 0.294248 0.049642 8 6 0 1.228996 1.156130 -0.406876 9 6 0 2.375128 0.258170 -0.825217 10 6 0 2.237192 -1.023087 -0.461838 11 6 0 0.961567 -1.326390 0.296967 12 6 0 0.938824 -0.422370 1.562348 13 6 0 1.099543 1.065911 1.140412 14 1 0 1.357068 2.192896 -0.727313 15 1 0 3.234868 0.649607 -1.362119 16 1 0 0.006434 -0.580434 2.116615 17 1 0 1.993608 1.504411 1.593516 18 1 0 0.249672 1.669666 1.479201 19 1 0 1.752188 -0.728392 2.226955 20 1 0 -0.250760 -1.594471 -1.495089 21 1 0 -0.006143 0.688413 -2.141699 22 1 0 2.971447 -1.796945 -0.668302 23 1 0 0.864397 -2.380156 0.569231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539771 0.000000 3 C 1.520651 2.419909 0.000000 4 O 2.455949 3.596550 1.197623 0.000000 5 C 2.419869 1.520706 2.301251 3.428044 0.000000 6 O 3.596503 2.455970 3.428052 4.483308 1.197620 7 O 2.385047 2.385099 1.392994 2.260502 1.392981 8 C 2.536874 1.562408 3.549193 4.644595 2.573950 9 C 2.853081 2.465654 4.228406 5.181310 3.846894 10 C 2.465557 2.853346 3.846778 4.565339 4.228382 11 C 1.562460 2.536845 2.573841 3.152578 3.548642 12 C 2.535444 2.970150 2.986333 3.556421 3.534391 13 C 2.970548 2.535346 3.535608 4.430002 2.985995 14 H 3.484768 2.187535 4.383077 5.531330 2.865775 15 H 3.860005 3.311290 5.268043 6.239876 4.676569 16 H 2.784732 3.372260 2.633870 2.965025 3.512865 17 H 3.965881 3.483448 4.610626 5.453547 3.985299 18 H 3.373340 2.784966 3.515116 4.397943 2.633880 19 H 3.483536 3.965746 3.985347 4.390103 4.609488 20 H 1.094410 2.206964 2.126454 2.788956 3.164235 21 H 2.206886 1.094428 3.163643 4.297577 2.126269 22 H 3.311159 3.860317 4.676272 5.241365 5.268060 23 H 2.187553 3.484750 2.865307 3.027429 4.382412 6 7 8 9 10 6 O 0.000000 7 O 2.260505 0.000000 8 C 3.152466 3.524147 0.000000 9 C 4.565456 4.616427 1.514912 0.000000 10 C 5.181240 4.616309 2.401763 1.338913 0.000000 11 C 4.643880 3.523665 2.594189 2.401725 1.514925 12 C 4.428305 3.519808 2.540415 2.868200 2.478699 13 C 3.555452 3.520451 1.555313 2.478560 2.867989 14 H 3.027785 4.069486 1.092687 2.188424 3.344793 15 H 5.241772 5.585426 2.278722 1.086572 2.145639 16 H 4.395097 3.117701 3.298230 3.868894 3.438116 17 H 4.389559 4.591268 2.169677 2.747534 3.266811 18 H 2.963881 3.119278 2.186340 3.438056 3.868951 19 H 5.451890 4.590441 3.280582 3.267585 2.748032 20 H 4.298268 3.096629 3.307520 3.282726 2.753905 21 H 2.788947 3.096076 2.180353 2.754757 3.283857 22 H 6.239904 5.585216 3.438769 2.145627 1.086561 23 H 5.530507 4.068695 3.686603 3.344781 2.188449 11 12 13 14 15 11 C 0.000000 12 C 1.555301 0.000000 13 C 2.540382 1.555262 0.000000 14 H 3.686590 3.501013 2.196545 0.000000 15 H 3.438754 3.869555 3.315959 2.512141 0.000000 16 H 2.186287 1.096151 2.204158 4.195652 4.902793 17 H 3.280180 2.196821 1.094046 2.503086 3.317708 18 H 3.298609 2.204191 1.096165 2.523648 4.245587 19 H 2.169686 1.094035 2.196826 4.173457 4.120518 20 H 2.180153 3.483799 3.980806 4.185539 4.147670 21 H 3.308018 3.980800 3.483863 2.474328 3.333677 22 H 2.278768 3.316145 3.869292 4.304478 2.556636 23 H 1.092700 2.196531 3.500988 4.778761 4.304499 16 17 18 19 20 16 H 0.000000 17 H 2.927298 0.000000 18 H 2.351257 1.755474 0.000000 19 H 1.755484 2.333439 2.927007 0.000000 20 H 3.760163 4.917289 4.444257 4.314569 0.000000 21 H 4.443352 4.314706 3.760216 4.917744 2.385268 22 H 4.245818 4.119580 4.902777 3.318269 3.332745 23 H 2.523786 4.173025 4.196068 2.502907 2.474327 21 22 23 21 H 0.000000 22 H 4.148969 0.000000 23 H 4.186060 2.512227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124116 -0.770105 -0.827167 2 6 0 -0.123756 0.769666 -0.827606 3 6 0 -1.448446 -1.150410 -0.183816 4 8 0 -1.889911 -2.241285 0.038444 5 6 0 -1.447712 1.150841 -0.183873 6 8 0 -1.888401 2.242022 0.038410 7 8 0 -2.152778 0.000457 0.162386 8 6 0 1.118033 1.296860 -0.039477 9 6 0 2.335710 0.668378 -0.685414 10 6 0 2.335296 -0.670535 -0.684531 11 6 0 1.117057 -1.297329 -0.037987 12 6 0 1.039213 -0.777015 1.425630 13 6 0 1.040190 0.778247 1.424756 14 1 0 1.134020 2.389118 -0.065580 15 1 0 3.137554 1.276727 -1.094800 16 1 0 0.142454 -1.174156 1.915171 17 1 0 1.898379 1.167101 1.980849 18 1 0 0.144194 1.177101 1.914334 19 1 0 1.896626 -1.166337 1.982570 20 1 0 -0.110928 -1.193206 -1.836396 21 1 0 -0.111314 1.192061 -1.837161 22 1 0 3.136730 -1.279908 -1.093166 23 1 0 1.132185 -2.389642 -0.062839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702706 0.9073478 0.6735478 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4166238319 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.755785455 A.U. after 7 cycles Convg = 0.7586D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031442 -0.000035286 0.000006312 2 6 -0.000014640 0.000012193 -0.000025817 3 6 -0.000010303 0.000002567 0.000001561 4 8 0.000000357 0.000001103 -0.000005401 5 6 0.000005874 -0.000003269 -0.000007269 6 8 -0.000004545 0.000002430 0.000000596 7 8 0.000009692 0.000003691 0.000014421 8 6 -0.000021779 -0.000016797 0.000012643 9 6 0.000013928 -0.000007989 0.000000460 10 6 -0.000004671 0.000017525 -0.000002079 11 6 -0.000013604 0.000013182 -0.000008380 12 6 -0.000000275 -0.000011952 -0.000004791 13 6 -0.000000871 0.000030746 0.000009132 14 1 0.000000743 0.000005218 -0.000001050 15 1 -0.000003300 -0.000000074 0.000000719 16 1 0.000000464 0.000001341 0.000001774 17 1 -0.000002442 -0.000006279 -0.000002286 18 1 0.000003167 -0.000010405 -0.000004157 19 1 0.000000534 0.000003060 0.000001550 20 1 -0.000009674 0.000004332 0.000003738 21 1 0.000020514 0.000000309 0.000009820 22 1 -0.000000850 -0.000006111 0.000001479 23 1 0.000000240 0.000000465 -0.000002977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035286 RMS 0.000010739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018261 RMS 0.000003688 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.94D-07 DEPred=-1.38D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.21D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 0 1 1 0 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00321 0.00557 0.00880 0.01649 0.01947 Eigenvalues --- 0.02081 0.02276 0.02485 0.02995 0.03395 Eigenvalues --- 0.03755 0.03918 0.04387 0.04647 0.04839 Eigenvalues --- 0.04962 0.05066 0.05373 0.05631 0.05731 Eigenvalues --- 0.05831 0.06507 0.07709 0.07895 0.07960 Eigenvalues --- 0.08420 0.08766 0.09184 0.10581 0.11334 Eigenvalues --- 0.12928 0.15817 0.15997 0.16521 0.19137 Eigenvalues --- 0.21593 0.22407 0.24816 0.25042 0.25606 Eigenvalues --- 0.25890 0.27818 0.29151 0.29715 0.32698 Eigenvalues --- 0.33873 0.33989 0.34312 0.34822 0.34940 Eigenvalues --- 0.35049 0.35086 0.35110 0.35234 0.35389 Eigenvalues --- 0.35773 0.37618 0.40792 0.43194 0.45021 Eigenvalues --- 0.48148 1.01065 1.04477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.47863 -0.53373 0.04379 0.01710 -0.00579 Iteration 1 RMS(Cart)= 0.00030817 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90975 0.00001 0.00008 0.00000 0.00008 2.90983 R2 2.87361 0.00001 0.00003 0.00002 0.00005 2.87366 R3 2.95262 -0.00002 0.00002 -0.00007 -0.00005 2.95257 R4 2.06814 -0.00001 -0.00001 0.00000 -0.00001 2.06812 R5 2.87372 0.00000 -0.00003 -0.00001 -0.00004 2.87368 R6 2.95252 -0.00001 0.00010 -0.00006 0.00004 2.95256 R7 2.06817 -0.00001 -0.00004 -0.00001 -0.00004 2.06812 R8 2.26318 0.00000 0.00001 -0.00001 0.00000 2.26318 R9 2.63238 0.00000 0.00001 -0.00002 -0.00001 2.63237 R10 2.26317 0.00000 0.00000 0.00000 0.00000 2.26318 R11 2.63235 0.00000 0.00002 -0.00001 0.00001 2.63237 R12 2.86277 0.00001 0.00002 0.00003 0.00004 2.86281 R13 2.93912 0.00000 -0.00010 0.00001 -0.00008 2.93903 R14 2.06488 0.00001 0.00001 0.00001 0.00002 2.06490 R15 2.53018 -0.00001 -0.00002 0.00000 -0.00002 2.53016 R16 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 R17 2.86279 0.00000 0.00002 -0.00002 0.00000 2.86280 R18 2.05330 0.00000 0.00001 0.00001 0.00001 2.05332 R19 2.93909 0.00000 -0.00004 0.00002 -0.00002 2.93907 R20 2.06490 0.00000 0.00001 -0.00001 0.00000 2.06490 R21 2.93902 0.00000 0.00007 -0.00003 0.00004 2.93906 R22 2.07143 0.00000 0.00000 -0.00001 -0.00001 2.07142 R23 2.06743 0.00000 -0.00002 0.00002 0.00000 2.06743 R24 2.06745 -0.00001 0.00002 -0.00003 -0.00001 2.06744 R25 2.07145 -0.00001 0.00001 -0.00002 -0.00001 2.07144 A1 1.82391 0.00000 -0.00004 -0.00002 -0.00005 1.82386 A2 1.91494 0.00000 -0.00003 0.00002 -0.00001 1.91493 A3 1.96745 0.00000 0.00005 -0.00006 -0.00001 1.96745 A4 1.97549 0.00000 -0.00002 -0.00001 -0.00003 1.97546 A5 1.87964 0.00000 -0.00006 0.00000 -0.00006 1.87958 A6 1.90260 0.00000 0.00008 0.00007 0.00015 1.90275 A7 1.82382 0.00000 0.00001 0.00001 0.00002 1.82384 A8 1.91502 0.00000 -0.00002 -0.00004 -0.00006 1.91496 A9 1.96732 0.00000 0.00009 0.00001 0.00010 1.96742 A10 1.97561 -0.00001 -0.00015 -0.00001 -0.00016 1.97546 A11 1.87931 0.00001 0.00015 0.00008 0.00024 1.87955 A12 1.90292 0.00000 -0.00008 -0.00005 -0.00013 1.90278 A13 2.24894 0.00000 -0.00002 -0.00001 -0.00002 2.24891 A14 1.91651 0.00000 0.00002 0.00001 0.00002 1.91653 A15 2.11769 0.00000 0.00000 0.00000 0.00000 2.11769 A16 2.24889 0.00000 0.00000 0.00002 0.00001 2.24891 A17 1.91653 0.00000 0.00001 -0.00001 0.00000 1.91654 A18 2.11772 0.00000 -0.00001 -0.00001 -0.00002 2.11770 A19 1.94399 0.00000 0.00000 0.00001 0.00000 1.94399 A20 1.85853 0.00000 -0.00009 0.00001 -0.00008 1.85845 A21 1.89927 0.00000 0.00005 0.00005 0.00010 1.89937 A22 1.91439 0.00000 -0.00005 -0.00001 -0.00006 1.91432 A23 1.87896 0.00000 0.00010 -0.00001 0.00009 1.87905 A24 1.97442 0.00000 -0.00005 0.00001 -0.00004 1.97438 A25 1.93535 0.00000 0.00005 -0.00005 0.00000 1.93535 A26 1.99801 0.00000 -0.00005 0.00000 -0.00005 1.99796 A27 2.11945 0.00000 -0.00002 0.00002 -0.00001 2.11945 A28 2.16561 0.00000 0.00008 -0.00001 0.00006 2.16567 A29 1.99794 0.00000 0.00005 -0.00004 0.00001 1.99795 A30 2.16561 0.00000 0.00001 0.00005 0.00005 2.16566 A31 2.11952 -0.00001 -0.00005 -0.00001 -0.00006 2.11946 A32 1.85837 0.00000 0.00001 0.00003 0.00004 1.85841 A33 1.89934 0.00000 0.00000 0.00005 0.00005 1.89939 A34 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A35 1.87912 0.00000 0.00000 -0.00003 -0.00003 1.87908 A36 1.97443 0.00000 -0.00002 -0.00004 -0.00006 1.97437 A37 1.93534 0.00000 0.00001 -0.00001 0.00001 1.93534 A38 1.91132 0.00000 0.00000 -0.00001 -0.00001 1.91131 A39 1.91773 0.00000 0.00008 -0.00003 0.00005 1.91778 A40 1.89735 0.00000 -0.00007 0.00010 0.00002 1.89738 A41 1.94236 0.00000 0.00000 -0.00003 -0.00002 1.94233 A42 1.93441 0.00000 -0.00002 -0.00002 -0.00004 1.93437 A43 1.85967 0.00000 0.00002 -0.00001 0.00001 1.85968 A44 1.91135 -0.00001 -0.00001 -0.00002 -0.00003 1.91132 A45 1.89732 0.00000 0.00007 -0.00004 0.00003 1.89734 A46 1.91777 0.00000 0.00005 0.00001 0.00006 1.91783 A47 1.93439 0.00000 0.00001 -0.00005 -0.00004 1.93435 A48 1.94239 0.00000 -0.00005 0.00001 -0.00004 1.94235 A49 1.85963 0.00000 -0.00007 0.00010 0.00002 1.85965 D1 0.00042 0.00000 -0.00015 -0.00016 -0.00031 0.00011 D2 2.12376 0.00000 -0.00032 -0.00019 -0.00051 2.12325 D3 -2.03520 -0.00001 -0.00038 -0.00028 -0.00066 -2.03586 D4 -2.12277 0.00000 -0.00009 -0.00015 -0.00024 -2.12301 D5 0.00056 0.00000 -0.00027 -0.00018 -0.00045 0.00012 D6 2.12479 -0.00001 -0.00033 -0.00026 -0.00059 2.12420 D7 2.03656 0.00000 -0.00021 -0.00021 -0.00042 2.03615 D8 -2.12329 -0.00001 -0.00038 -0.00024 -0.00062 -2.12391 D9 0.00094 -0.00001 -0.00044 -0.00032 -0.00076 0.00017 D10 -3.13423 0.00000 -0.00003 -0.00003 -0.00006 -3.13429 D11 -0.00293 0.00000 -0.00010 0.00003 -0.00007 -0.00301 D12 -1.05145 0.00000 -0.00009 -0.00002 -0.00012 -1.05156 D13 2.07985 -0.00001 -0.00017 0.00003 -0.00013 2.07972 D14 1.05295 0.00000 -0.00004 0.00005 0.00001 1.05296 D15 -2.09894 0.00000 -0.00012 0.00011 -0.00001 -2.09895 D16 -0.97074 0.00000 0.00017 0.00009 0.00026 -0.97048 D17 1.05028 0.00000 0.00018 0.00009 0.00027 1.05054 D18 -3.11293 0.00000 0.00019 0.00011 0.00030 -3.11262 D19 -3.00038 0.00000 0.00025 0.00010 0.00035 -3.00003 D20 -0.97936 0.00000 0.00025 0.00011 0.00035 -0.97900 D21 1.14062 0.00000 0.00026 0.00013 0.00039 1.14101 D22 1.19150 0.00000 0.00027 0.00007 0.00034 1.19184 D23 -3.07066 0.00000 0.00028 0.00007 0.00035 -3.07032 D24 -0.95068 0.00000 0.00029 0.00009 0.00038 -0.95030 D25 3.13371 0.00000 0.00026 0.00021 0.00046 3.13417 D26 0.00220 0.00000 0.00035 0.00026 0.00061 0.00281 D27 1.05082 0.00000 0.00035 0.00025 0.00060 1.05142 D28 -2.08069 0.00000 0.00044 0.00030 0.00075 -2.07994 D29 -1.05383 0.00000 0.00044 0.00026 0.00070 -1.05313 D30 2.09785 0.00001 0.00053 0.00031 0.00085 2.09870 D31 0.96992 0.00000 0.00025 0.00012 0.00037 0.97030 D32 -1.05097 0.00000 0.00016 0.00010 0.00026 -1.05070 D33 3.11223 0.00000 0.00011 0.00014 0.00024 3.11247 D34 2.99958 0.00000 0.00017 0.00010 0.00027 2.99985 D35 0.97869 0.00000 0.00007 0.00008 0.00016 0.97885 D36 -1.14130 0.00000 0.00002 0.00012 0.00014 -1.14116 D37 -1.19242 0.00000 0.00021 0.00017 0.00038 -1.19204 D38 3.06988 0.00000 0.00012 0.00015 0.00027 3.07014 D39 0.94989 0.00000 0.00007 0.00018 0.00025 0.95013 D40 0.00456 0.00001 0.00034 0.00014 0.00048 0.00504 D41 3.13676 0.00000 0.00027 0.00019 0.00046 3.13722 D42 -0.00426 0.00000 -0.00044 -0.00026 -0.00069 -0.00496 D43 -3.13666 0.00000 -0.00035 -0.00021 -0.00056 -3.13722 D44 -1.02246 0.00000 -0.00007 0.00006 -0.00001 -1.02247 D45 2.13483 0.00000 -0.00030 0.00002 -0.00028 2.13455 D46 1.01204 0.00000 -0.00001 0.00012 0.00011 1.01215 D47 -2.11385 0.00000 -0.00024 0.00008 -0.00016 -2.11402 D48 -3.12658 0.00000 0.00009 0.00006 0.00015 -3.12643 D49 0.03070 0.00000 -0.00014 0.00002 -0.00012 0.03058 D50 1.04810 0.00000 0.00008 0.00014 0.00022 1.04832 D51 -3.11937 0.00000 0.00013 0.00003 0.00017 -3.11920 D52 -1.09049 0.00000 0.00011 0.00013 0.00024 -1.09024 D53 -0.95958 0.00000 0.00011 0.00010 0.00022 -0.95936 D54 1.15614 0.00000 0.00016 0.00000 0.00017 1.15630 D55 -3.09817 0.00000 0.00014 0.00010 0.00024 -3.09792 D56 -3.12794 0.00000 0.00008 0.00013 0.00020 -3.12774 D57 -1.01223 0.00000 0.00013 0.00003 0.00015 -1.01208 D58 1.01665 0.00000 0.00011 0.00012 0.00023 1.01688 D59 0.00020 0.00000 -0.00003 -0.00015 -0.00018 0.00002 D60 -3.12549 0.00000 -0.00018 -0.00002 -0.00020 -3.12570 D61 3.12563 0.00000 0.00021 -0.00011 0.00009 3.12572 D62 -0.00007 0.00000 0.00006 0.00002 0.00008 0.00001 D63 1.02237 0.00000 0.00005 0.00008 0.00013 1.02250 D64 -1.01221 0.00000 0.00004 0.00003 0.00007 -1.01214 D65 3.12632 0.00000 0.00004 0.00008 0.00012 3.12645 D66 -2.13466 0.00000 0.00019 -0.00004 0.00015 -2.13451 D67 2.11395 0.00000 0.00019 -0.00010 0.00009 2.11404 D68 -0.03070 0.00000 0.00019 -0.00005 0.00014 -0.03056 D69 -1.04862 0.00000 0.00004 0.00015 0.00020 -1.04842 D70 1.08988 0.00000 0.00010 0.00009 0.00019 1.09008 D71 3.11882 0.00000 0.00012 0.00012 0.00024 3.11906 D72 0.95899 0.00000 0.00006 0.00020 0.00026 0.95925 D73 3.09749 0.00000 0.00011 0.00014 0.00025 3.09774 D74 -1.15676 0.00000 0.00013 0.00017 0.00030 -1.15646 D75 3.12745 0.00000 0.00004 0.00013 0.00017 3.12762 D76 -1.01723 0.00000 0.00009 0.00007 0.00016 -1.01707 D77 1.01171 0.00000 0.00011 0.00010 0.00021 1.01192 D78 0.00045 0.00000 -0.00016 -0.00021 -0.00036 0.00008 D79 -2.09271 0.00000 -0.00024 -0.00011 -0.00036 -2.09307 D80 2.12430 0.00000 -0.00013 -0.00020 -0.00033 2.12397 D81 -2.12331 0.00000 -0.00026 -0.00015 -0.00040 -2.12372 D82 2.06671 0.00000 -0.00034 -0.00005 -0.00039 2.06632 D83 0.00054 0.00000 -0.00023 -0.00014 -0.00037 0.00017 D84 2.09365 0.00000 -0.00026 -0.00011 -0.00037 2.09328 D85 0.00049 0.00000 -0.00035 -0.00001 -0.00036 0.00013 D86 -2.06568 0.00000 -0.00023 -0.00010 -0.00034 -2.06602 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001811 0.001800 NO RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-3.132580D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219600 -0.913595 -0.638831 2 6 0 -0.060973 0.560016 -1.056369 3 6 0 -1.575339 -0.971005 0.047559 4 8 0 -2.126400 -1.910784 0.545003 5 6 0 -1.338209 1.231343 -0.576298 6 8 0 -1.664413 2.379836 -0.670394 7 8 0 -2.157196 0.294639 0.050011 8 6 0 1.228911 1.156109 -0.406710 9 6 0 2.375154 0.258276 -0.825101 10 6 0 2.237188 -1.023032 -0.461953 11 6 0 0.961596 -1.326438 0.296870 12 6 0 0.938951 -0.422567 1.562348 13 6 0 1.099289 1.065806 1.140516 14 1 0 1.356927 2.192912 -0.727083 15 1 0 3.234810 0.649819 -1.362050 16 1 0 0.006729 -0.580833 2.116832 17 1 0 1.993175 1.504497 1.593774 18 1 0 0.249200 1.669262 1.479273 19 1 0 1.752541 -0.728457 2.226741 20 1 0 -0.251168 -1.594576 -1.494978 21 1 0 -0.005606 0.688269 -2.141821 22 1 0 2.971363 -1.796929 -0.668591 23 1 0 0.864523 -2.380242 0.569021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539815 0.000000 3 C 1.520676 2.419914 0.000000 4 O 2.455959 3.596558 1.197624 0.000000 5 C 2.419908 1.520684 2.301253 3.428050 0.000000 6 O 3.596549 2.455960 3.428049 4.483307 1.197622 7 O 2.385080 2.385089 1.392989 2.260499 1.392988 8 C 2.536876 1.562429 3.548914 4.644319 2.573815 9 C 2.853197 2.465614 4.228365 5.181312 3.846795 10 C 2.465577 2.853229 3.846774 4.565409 4.228326 11 C 1.562434 2.536851 2.573816 3.152578 3.548770 12 C 2.535456 2.970353 2.986139 3.556143 3.534782 13 C 2.970450 2.535416 3.535080 4.429423 2.986009 14 H 3.484769 2.187515 4.382765 5.531012 2.865503 15 H 3.860085 3.311147 5.267979 6.239880 4.676332 16 H 2.784894 3.372732 2.633831 2.964735 3.513657 17 H 3.965863 3.483508 4.610118 5.452977 3.985216 18 H 3.373024 2.784980 3.514222 4.396938 2.633821 19 H 3.483550 3.965829 3.985279 4.390024 4.609834 20 H 1.094404 2.206993 2.126427 2.788907 3.164088 21 H 2.206975 1.094404 3.163959 4.297891 2.126411 22 H 3.311104 3.860133 4.676272 5.241465 5.267956 23 H 2.187529 3.484760 2.865450 3.027637 4.382617 6 7 8 9 10 6 O 0.000000 7 O 2.260501 0.000000 8 C 3.152516 3.523697 0.000000 9 C 4.565419 4.616204 1.514935 0.000000 10 C 5.181258 4.616164 2.401734 1.338903 0.000000 11 C 4.644135 3.523591 2.594132 2.401726 1.514927 12 C 4.429006 3.519612 2.540370 2.868125 2.478663 13 C 3.555856 3.519743 1.555270 2.478626 2.868094 14 H 3.027647 4.068953 1.092698 2.188427 3.344764 15 H 5.241538 5.585140 2.278735 1.086567 2.145659 16 H 4.396237 3.117815 3.298326 3.868916 3.438113 17 H 4.389832 4.590484 2.169656 2.747713 3.267102 18 H 2.964439 3.118192 2.186342 3.438124 3.868966 19 H 5.452563 4.590307 3.280371 3.267266 2.747859 20 H 4.298040 3.096622 3.307753 3.283195 2.754219 21 H 2.788931 3.096516 2.180256 2.754390 3.283387 22 H 6.239854 5.585084 3.438772 2.145653 1.086568 23 H 5.530823 4.068801 3.686544 3.344751 2.188409 11 12 13 14 15 11 C 0.000000 12 C 1.555291 0.000000 13 C 2.540380 1.555283 0.000000 14 H 3.686543 3.500990 2.196514 0.000000 15 H 3.438766 3.869507 3.316072 2.512123 0.000000 16 H 2.186312 1.096147 2.204155 4.195777 4.902818 17 H 3.280291 2.196805 1.094041 2.503019 3.317985 18 H 3.298455 2.204179 1.096159 2.523742 4.245732 19 H 2.169695 1.094036 2.196816 4.173246 4.120216 20 H 2.180233 3.483853 3.980854 4.185774 4.148135 21 H 3.307830 3.980831 3.483829 2.474254 3.333139 22 H 2.278737 3.316121 3.869468 4.304493 2.556730 23 H 1.092699 2.196527 3.500995 4.778712 4.304482 16 17 18 19 20 16 H 0.000000 17 H 2.927142 0.000000 18 H 2.351212 1.755479 0.000000 19 H 1.755486 2.333374 2.927079 0.000000 20 H 3.760234 4.917491 4.444005 4.314650 0.000000 21 H 4.443748 4.314629 3.760266 4.917573 2.385390 22 H 4.245766 4.120019 4.902853 3.318148 3.332952 23 H 2.523768 4.173149 4.195910 2.502999 2.474294 21 22 23 21 H 0.000000 22 H 4.148368 0.000000 23 H 4.185875 2.512113 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123966 -0.769975 -0.827412 2 6 0 -0.123863 0.769840 -0.827530 3 6 0 -1.448143 -1.150564 -0.183857 4 8 0 -1.889433 -2.241547 0.038230 5 6 0 -1.447926 1.150689 -0.183876 6 8 0 -1.889001 2.241759 0.038195 7 8 0 -2.152521 0.000131 0.162796 8 6 0 1.117633 1.296999 -0.038875 9 6 0 2.335569 0.669170 -0.685011 10 6 0 2.335442 -0.669732 -0.684814 11 6 0 1.117383 -1.297133 -0.038515 12 6 0 1.039500 -0.777487 1.425327 13 6 0 1.039722 0.777795 1.425100 14 1 0 1.133305 2.389283 -0.064539 15 1 0 3.137181 1.277953 -1.094194 16 1 0 0.143019 -1.175240 1.914871 17 1 0 1.897617 1.166790 1.981541 18 1 0 0.143435 1.175973 1.914681 19 1 0 1.897200 -1.166584 1.981984 20 1 0 -0.111015 -1.192854 -1.836731 21 1 0 -0.111029 1.192536 -1.836928 22 1 0 3.136948 -1.278777 -1.093816 23 1 0 1.132867 -2.389429 -0.063853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702552 0.9073740 0.6735678 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4206911909 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 ints in memory in canonical form, NReq=274985880. SCF Done: E(RB3LYP) = -612.755785492 A.U. after 7 cycles Convg = 0.6844D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005600 0.000001780 0.000002479 2 6 0.000000160 -0.000002230 0.000002508 3 6 -0.000002137 -0.000000578 0.000006109 4 8 0.000000741 0.000002586 -0.000003894 5 6 -0.000002402 -0.000001608 -0.000004736 6 8 -0.000000872 -0.000000106 0.000000823 7 8 0.000005983 0.000000359 0.000000166 8 6 -0.000004479 -0.000003263 -0.000012456 9 6 -0.000004756 0.000001835 -0.000000896 10 6 0.000001342 0.000002614 0.000000394 11 6 -0.000002570 -0.000003062 -0.000005445 12 6 -0.000003816 0.000002126 -0.000001673 13 6 0.000001851 0.000006221 0.000017864 14 1 0.000000613 0.000000736 0.000000731 15 1 0.000001771 -0.000000597 0.000002502 16 1 -0.000001824 -0.000001592 0.000001014 17 1 -0.000001615 -0.000000890 -0.000002145 18 1 0.000002066 -0.000004745 -0.000006221 19 1 -0.000000166 -0.000001542 -0.000001508 20 1 0.000001587 0.000000166 0.000001281 21 1 0.000003865 0.000000826 0.000000601 22 1 0.000000753 0.000000959 0.000002186 23 1 -0.000001699 0.000000003 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017864 RMS 0.000003731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007800 RMS 0.000001539 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -3.75D-08 DEPred=-3.13D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.29D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 1 1 0 1 1 0 0 -1 0 0 1 0 1 0 Eigenvalues --- 0.00291 0.00565 0.00811 0.01673 0.01928 Eigenvalues --- 0.02076 0.02275 0.02486 0.03009 0.03397 Eigenvalues --- 0.03748 0.03874 0.04402 0.04670 0.04844 Eigenvalues --- 0.04959 0.05030 0.05369 0.05634 0.05731 Eigenvalues --- 0.05801 0.06548 0.07709 0.07913 0.08000 Eigenvalues --- 0.08433 0.08753 0.09165 0.10749 0.11361 Eigenvalues --- 0.12974 0.15886 0.15995 0.16619 0.19156 Eigenvalues --- 0.21460 0.22427 0.24620 0.25044 0.25540 Eigenvalues --- 0.25890 0.27750 0.29188 0.29657 0.32659 Eigenvalues --- 0.33880 0.33971 0.34330 0.34787 0.34996 Eigenvalues --- 0.35066 0.35086 0.35121 0.35207 0.35352 Eigenvalues --- 0.35691 0.37466 0.40749 0.43381 0.45011 Eigenvalues --- 0.48146 1.01066 1.04530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17089 -0.19961 0.00877 0.01604 0.00390 Iteration 1 RMS(Cart)= 0.00006582 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90983 0.00000 0.00001 -0.00001 0.00000 2.90983 R2 2.87366 0.00000 0.00001 0.00000 0.00001 2.87367 R3 2.95257 -0.00001 -0.00003 0.00000 -0.00003 2.95255 R4 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 R5 2.87368 0.00000 0.00000 -0.00001 -0.00001 2.87367 R6 2.95256 -0.00001 -0.00001 -0.00001 -0.00002 2.95255 R7 2.06812 0.00000 -0.00001 0.00000 0.00000 2.06812 R8 2.26318 0.00000 0.00000 0.00000 0.00000 2.26318 R9 2.63237 0.00000 0.00000 -0.00001 -0.00001 2.63236 R10 2.26318 0.00000 0.00000 0.00000 0.00000 2.26318 R11 2.63237 0.00000 0.00000 0.00000 -0.00001 2.63236 R12 2.86281 0.00000 0.00000 -0.00001 -0.00001 2.86280 R13 2.93903 0.00001 0.00000 0.00003 0.00004 2.93907 R14 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R15 2.53016 0.00000 0.00000 0.00000 0.00000 2.53016 R16 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R17 2.86280 0.00000 0.00000 0.00000 0.00000 2.86280 R18 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 R19 2.93907 0.00000 0.00000 0.00000 0.00000 2.93907 R20 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R21 2.93906 0.00000 0.00001 0.00000 0.00001 2.93907 R22 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R23 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R24 2.06744 0.00000 -0.00001 0.00000 -0.00001 2.06743 R25 2.07144 -0.00001 0.00000 -0.00002 -0.00002 2.07142 A1 1.82386 0.00000 -0.00001 0.00000 -0.00001 1.82385 A2 1.91493 0.00000 0.00000 0.00001 0.00001 1.91494 A3 1.96745 0.00000 0.00000 0.00000 0.00000 1.96745 A4 1.97546 0.00000 -0.00001 -0.00001 -0.00002 1.97544 A5 1.87958 0.00000 0.00000 0.00000 0.00001 1.87958 A6 1.90275 0.00000 0.00001 -0.00001 0.00000 1.90275 A7 1.82384 0.00000 0.00000 0.00000 0.00000 1.82385 A8 1.91496 0.00000 0.00000 0.00000 -0.00001 1.91495 A9 1.96742 0.00000 0.00001 0.00001 0.00002 1.96744 A10 1.97546 0.00000 -0.00003 0.00001 -0.00002 1.97544 A11 1.87955 0.00000 0.00003 0.00001 0.00004 1.87958 A12 1.90278 0.00000 -0.00001 -0.00002 -0.00003 1.90276 A13 2.24891 0.00000 0.00000 0.00000 0.00000 2.24891 A14 1.91653 0.00000 0.00000 -0.00001 0.00000 1.91653 A15 2.11769 0.00000 0.00000 0.00000 0.00000 2.11769 A16 2.24891 0.00000 0.00000 0.00000 0.00001 2.24891 A17 1.91654 0.00000 0.00000 0.00000 0.00000 1.91653 A18 2.11770 0.00000 0.00000 0.00000 0.00000 2.11769 A19 1.94399 0.00000 0.00000 0.00001 0.00001 1.94400 A20 1.85845 0.00000 0.00001 -0.00001 -0.00001 1.85844 A21 1.89937 0.00000 0.00001 0.00001 0.00001 1.89938 A22 1.91432 0.00000 0.00000 0.00001 0.00000 1.91433 A23 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A24 1.97438 0.00000 0.00000 0.00000 0.00000 1.97438 A25 1.93535 0.00000 -0.00001 0.00000 -0.00001 1.93535 A26 1.99796 0.00000 -0.00001 0.00000 -0.00001 1.99795 A27 2.11945 0.00000 0.00000 0.00001 0.00001 2.11945 A28 2.16567 0.00000 0.00001 -0.00001 0.00000 2.16567 A29 1.99795 0.00000 0.00000 0.00001 0.00001 1.99796 A30 2.16566 0.00000 0.00001 -0.00001 0.00000 2.16566 A31 2.11946 0.00000 -0.00001 0.00000 -0.00001 2.11945 A32 1.85841 0.00000 0.00001 0.00001 0.00003 1.85844 A33 1.89939 0.00000 0.00000 -0.00002 -0.00001 1.89938 A34 1.91434 0.00000 0.00000 0.00000 0.00000 1.91433 A35 1.87908 0.00000 0.00000 -0.00001 -0.00002 1.87907 A36 1.97437 0.00000 -0.00001 0.00002 0.00001 1.97438 A37 1.93534 0.00000 0.00000 -0.00001 0.00000 1.93534 A38 1.91131 0.00000 0.00000 0.00000 0.00000 1.91131 A39 1.91778 0.00000 0.00000 0.00001 0.00001 1.91778 A40 1.89738 0.00000 0.00001 -0.00003 -0.00003 1.89735 A41 1.94233 0.00000 0.00000 0.00002 0.00002 1.94235 A42 1.93437 0.00000 0.00000 0.00000 0.00000 1.93437 A43 1.85968 0.00000 0.00000 0.00000 0.00000 1.85968 A44 1.91132 0.00000 -0.00001 0.00000 -0.00001 1.91131 A45 1.89734 0.00000 -0.00001 0.00001 0.00000 1.89734 A46 1.91783 0.00000 0.00000 -0.00003 -0.00003 1.91780 A47 1.93435 0.00000 -0.00001 0.00002 0.00002 1.93437 A48 1.94235 0.00000 0.00000 -0.00001 -0.00001 1.94234 A49 1.85965 0.00000 0.00002 0.00001 0.00003 1.85968 D1 0.00011 0.00000 -0.00002 -0.00007 -0.00008 0.00003 D2 2.12325 0.00000 -0.00005 -0.00006 -0.00011 2.12314 D3 -2.03586 0.00000 -0.00005 -0.00009 -0.00014 -2.03600 D4 -2.12301 0.00000 0.00000 -0.00006 -0.00007 -2.12308 D5 0.00012 0.00000 -0.00003 -0.00006 -0.00009 0.00003 D6 2.12420 0.00000 -0.00004 -0.00008 -0.00012 2.12408 D7 2.03615 0.00000 -0.00002 -0.00006 -0.00008 2.03607 D8 -2.12391 0.00000 -0.00005 -0.00006 -0.00011 -2.12401 D9 0.00017 0.00000 -0.00006 -0.00008 -0.00014 0.00004 D10 -3.13429 0.00000 -0.00005 0.00003 -0.00002 -3.13431 D11 -0.00301 0.00000 -0.00005 0.00006 0.00000 -0.00301 D12 -1.05156 0.00000 -0.00006 0.00004 -0.00002 -1.05158 D13 2.07972 0.00000 -0.00007 0.00007 0.00000 2.07972 D14 1.05296 0.00000 -0.00005 0.00003 -0.00002 1.05293 D15 -2.09895 0.00000 -0.00005 0.00006 0.00000 -2.09895 D16 -0.97048 0.00000 0.00002 0.00006 0.00008 -0.97040 D17 1.05054 0.00000 0.00003 0.00004 0.00007 1.05061 D18 -3.11262 0.00000 0.00003 0.00002 0.00005 -3.11257 D19 -3.00003 0.00000 0.00004 0.00006 0.00009 -2.99994 D20 -0.97900 0.00000 0.00004 0.00004 0.00008 -0.97892 D21 1.14101 0.00000 0.00005 0.00002 0.00007 1.14108 D22 1.19184 0.00000 0.00003 0.00006 0.00009 1.19194 D23 -3.07032 0.00000 0.00004 0.00004 0.00008 -3.07024 D24 -0.95030 0.00000 0.00004 0.00003 0.00007 -0.95023 D25 3.13417 0.00000 0.00003 0.00007 0.00010 3.13426 D26 0.00281 0.00000 0.00008 0.00006 0.00014 0.00295 D27 1.05142 0.00000 0.00005 0.00007 0.00011 1.05153 D28 -2.07994 0.00000 0.00010 0.00006 0.00016 -2.07978 D29 -1.05313 0.00000 0.00005 0.00009 0.00014 -1.05299 D30 2.09870 0.00000 0.00010 0.00008 0.00019 2.09889 D31 0.97030 0.00000 0.00002 0.00004 0.00007 0.97036 D32 -1.05070 0.00000 0.00002 0.00005 0.00006 -1.05064 D33 3.11247 0.00000 0.00003 0.00003 0.00006 3.11253 D34 2.99985 0.00000 0.00001 0.00005 0.00005 2.99990 D35 0.97885 0.00000 0.00000 0.00005 0.00005 0.97890 D36 -1.14116 0.00000 0.00001 0.00004 0.00005 -1.14111 D37 -1.19204 0.00000 0.00002 0.00004 0.00007 -1.19198 D38 3.07014 0.00000 0.00002 0.00005 0.00006 3.07021 D39 0.95013 0.00000 0.00003 0.00003 0.00006 0.95019 D40 0.00504 0.00000 0.00011 -0.00002 0.00009 0.00513 D41 3.13722 0.00000 0.00011 0.00001 0.00011 3.13734 D42 -0.00496 0.00000 -0.00012 -0.00003 -0.00015 -0.00511 D43 -3.13722 0.00000 -0.00007 -0.00003 -0.00011 -3.13733 D44 -1.02247 0.00000 0.00001 -0.00002 -0.00001 -1.02248 D45 2.13455 0.00000 0.00000 0.00003 0.00003 2.13458 D46 1.01215 0.00000 0.00002 -0.00002 0.00000 1.01215 D47 -2.11402 0.00000 0.00001 0.00003 0.00004 -2.11398 D48 -3.12643 0.00000 0.00001 -0.00002 -0.00001 -3.12644 D49 0.03058 0.00000 0.00000 0.00003 0.00003 0.03061 D50 1.04832 0.00000 0.00001 0.00000 0.00001 1.04833 D51 -3.11920 0.00000 0.00000 0.00003 0.00002 -3.11917 D52 -1.09024 0.00000 0.00002 0.00003 0.00005 -1.09020 D53 -0.95936 0.00000 0.00000 0.00001 0.00001 -0.95935 D54 1.15630 0.00000 -0.00001 0.00004 0.00003 1.15633 D55 -3.09792 0.00000 0.00001 0.00004 0.00005 -3.09788 D56 -3.12774 0.00000 0.00001 0.00001 0.00002 -3.12772 D57 -1.01208 0.00000 -0.00001 0.00004 0.00004 -1.01204 D58 1.01688 0.00000 0.00002 0.00004 0.00006 1.01694 D59 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 D60 -3.12570 0.00000 0.00000 0.00004 0.00003 -3.12566 D61 3.12572 0.00000 -0.00001 -0.00003 -0.00004 3.12568 D62 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D63 1.02250 0.00000 0.00001 -0.00005 -0.00003 1.02247 D64 -1.01214 0.00000 0.00001 -0.00002 -0.00002 -1.01216 D65 3.12645 0.00000 0.00001 -0.00002 -0.00001 3.12644 D66 -2.13451 0.00000 -0.00001 -0.00006 -0.00006 -2.13457 D67 2.11404 0.00000 -0.00001 -0.00004 -0.00005 2.11399 D68 -0.03056 0.00000 -0.00001 -0.00003 -0.00004 -0.03060 D69 -1.04842 0.00000 0.00000 0.00001 0.00001 -1.04841 D70 1.09008 0.00000 0.00000 0.00004 0.00004 1.09011 D71 3.11906 0.00000 0.00000 0.00002 0.00003 3.11909 D72 0.95925 0.00000 0.00002 0.00000 0.00002 0.95927 D73 3.09774 0.00000 0.00002 0.00003 0.00005 3.09779 D74 -1.15646 0.00000 0.00002 0.00002 0.00004 -1.15642 D75 3.12762 0.00000 0.00001 0.00002 0.00003 3.12765 D76 -1.01707 0.00000 0.00000 0.00005 0.00005 -1.01702 D77 1.01192 0.00000 0.00000 0.00004 0.00004 1.01196 D78 0.00008 0.00000 -0.00002 -0.00001 -0.00003 0.00005 D79 -2.09307 0.00000 -0.00001 -0.00003 -0.00003 -2.09310 D80 2.12397 0.00000 -0.00003 -0.00005 -0.00008 2.12389 D81 -2.12372 0.00000 -0.00002 -0.00003 -0.00005 -2.12377 D82 2.06632 0.00000 0.00000 -0.00005 -0.00005 2.06626 D83 0.00017 0.00000 -0.00002 -0.00007 -0.00010 0.00007 D84 2.09328 0.00000 -0.00001 -0.00004 -0.00006 2.09322 D85 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D86 -2.06602 0.00000 -0.00002 -0.00009 -0.00011 -2.06613 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-2.069256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5398 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5207 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5624 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5207 -DE/DX = 0.0 ! ! R6 R(2,8) 1.5624 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.1976 -DE/DX = 0.0 ! ! R9 R(3,7) 1.393 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1976 -DE/DX = 0.0 ! ! R11 R(5,7) 1.393 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5149 -DE/DX = 0.0 ! ! R13 R(8,13) 1.5553 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0927 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3389 -DE/DX = 0.0 ! ! R16 R(9,15) 1.0866 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5149 -DE/DX = 0.0 ! ! R18 R(10,22) 1.0866 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5553 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0927 -DE/DX = 0.0 ! ! R21 R(12,13) 1.5553 -DE/DX = 0.0 ! ! R22 R(12,16) 1.0961 -DE/DX = 0.0 ! ! R23 R(12,19) 1.094 -DE/DX = 0.0 ! ! R24 R(13,17) 1.094 -DE/DX = 0.0 ! ! R25 R(13,18) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.4993 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.7174 -DE/DX = 0.0 ! ! A3 A(2,1,20) 112.7263 -DE/DX = 0.0 ! ! A4 A(3,1,11) 113.1855 -DE/DX = 0.0 ! ! A5 A(3,1,20) 107.6919 -DE/DX = 0.0 ! ! A6 A(11,1,20) 109.0194 -DE/DX = 0.0 ! ! A7 A(1,2,5) 104.4985 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.7193 -DE/DX = 0.0 ! ! A9 A(1,2,21) 112.7249 -DE/DX = 0.0 ! ! A10 A(5,2,8) 113.1853 -DE/DX = 0.0 ! ! A11 A(5,2,21) 107.6901 -DE/DX = 0.0 ! ! A12 A(8,2,21) 109.0215 -DE/DX = 0.0 ! ! A13 A(1,3,4) 128.8532 -DE/DX = 0.0 ! ! A14 A(1,3,7) 109.8093 -DE/DX = 0.0 ! ! A15 A(4,3,7) 121.3348 -DE/DX = 0.0 ! ! A16 A(2,5,6) 128.8528 -DE/DX = 0.0 ! ! A17 A(2,5,7) 109.8095 -DE/DX = 0.0 ! ! A18 A(6,5,7) 121.3352 -DE/DX = 0.0 ! ! A19 A(3,7,5) 111.3826 -DE/DX = 0.0 ! ! A20 A(2,8,9) 106.4813 -DE/DX = 0.0 ! ! A21 A(2,8,13) 108.8258 -DE/DX = 0.0 ! ! A22 A(2,8,14) 109.6827 -DE/DX = 0.0 ! ! A23 A(9,8,13) 107.6618 -DE/DX = 0.0 ! ! A24 A(9,8,14) 113.1239 -DE/DX = 0.0 ! ! A25 A(13,8,14) 110.8876 -DE/DX = 0.0 ! ! A26 A(8,9,10) 114.4744 -DE/DX = 0.0 ! ! A27 A(8,9,15) 121.4353 -DE/DX = 0.0 ! ! A28 A(10,9,15) 124.0839 -DE/DX = 0.0 ! ! A29 A(9,10,11) 114.4743 -DE/DX = 0.0 ! ! A30 A(9,10,22) 124.0832 -DE/DX = 0.0 ! ! A31 A(11,10,22) 121.4361 -DE/DX = 0.0 ! ! A32 A(1,11,10) 106.4792 -DE/DX = 0.0 ! ! A33 A(1,11,12) 108.827 -DE/DX = 0.0 ! ! A34 A(1,11,23) 109.6834 -DE/DX = 0.0 ! ! A35 A(10,11,12) 107.6635 -DE/DX = 0.0 ! ! A36 A(10,11,23) 113.123 -DE/DX = 0.0 ! ! A37 A(12,11,23) 110.887 -DE/DX = 0.0 ! ! A38 A(11,12,13) 109.51 -DE/DX = 0.0 ! ! A39 A(11,12,16) 109.8806 -DE/DX = 0.0 ! ! A40 A(11,12,19) 108.7117 -DE/DX = 0.0 ! ! A41 A(13,12,16) 111.2874 -DE/DX = 0.0 ! ! A42 A(13,12,19) 110.8311 -DE/DX = 0.0 ! ! A43 A(16,12,19) 106.5519 -DE/DX = 0.0 ! ! A44 A(8,13,12) 109.5105 -DE/DX = 0.0 ! ! A45 A(8,13,17) 108.7098 -DE/DX = 0.0 ! ! A46 A(8,13,18) 109.8837 -DE/DX = 0.0 ! ! A47 A(12,13,17) 110.83 -DE/DX = 0.0 ! ! A48 A(12,13,18) 111.2886 -DE/DX = 0.0 ! ! A49 A(17,13,18) 106.55 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0066 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 121.653 -DE/DX = 0.0 ! ! D3 D(3,1,2,21) -116.6462 -DE/DX = 0.0 ! ! D4 D(11,1,2,5) -121.6396 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 0.0069 -DE/DX = 0.0 ! ! D6 D(11,1,2,21) 121.7077 -DE/DX = 0.0 ! ! D7 D(20,1,2,5) 116.6626 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -121.6909 -DE/DX = 0.0 ! ! D9 D(20,1,2,21) 0.0099 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) -179.5814 -DE/DX = 0.0 ! ! D11 D(2,1,3,7) -0.1723 -DE/DX = 0.0 ! ! D12 D(11,1,3,4) -60.2501 -DE/DX = 0.0 ! ! D13 D(11,1,3,7) 119.1589 -DE/DX = 0.0 ! ! D14 D(20,1,3,4) 60.33 -DE/DX = 0.0 ! ! D15 D(20,1,3,7) -120.261 -DE/DX = 0.0 ! ! D16 D(2,1,11,10) -55.6045 -DE/DX = 0.0 ! ! D17 D(2,1,11,12) 60.1917 -DE/DX = 0.0 ! ! D18 D(2,1,11,23) -178.3402 -DE/DX = 0.0 ! ! D19 D(3,1,11,10) -171.8891 -DE/DX = 0.0 ! ! D20 D(3,1,11,12) -56.0928 -DE/DX = 0.0 ! ! D21 D(3,1,11,23) 65.3752 -DE/DX = 0.0 ! ! D22 D(20,1,11,10) 68.2876 -DE/DX = 0.0 ! ! D23 D(20,1,11,12) -175.9162 -DE/DX = 0.0 ! ! D24 D(20,1,11,23) -54.4481 -DE/DX = 0.0 ! ! D25 D(1,2,5,6) 179.5747 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) 0.161 -DE/DX = 0.0 ! ! D27 D(8,2,5,6) 60.2417 -DE/DX = 0.0 ! ! D28 D(8,2,5,7) -119.1719 -DE/DX = 0.0 ! ! D29 D(21,2,5,6) -60.3396 -DE/DX = 0.0 ! ! D30 D(21,2,5,7) 120.2467 -DE/DX = 0.0 ! ! D31 D(1,2,8,9) 55.5939 -DE/DX = 0.0 ! ! D32 D(1,2,8,13) -60.2009 -DE/DX = 0.0 ! ! D33 D(1,2,8,14) 178.3316 -DE/DX = 0.0 ! ! D34 D(5,2,8,9) 171.8786 -DE/DX = 0.0 ! ! D35 D(5,2,8,13) 56.0838 -DE/DX = 0.0 ! ! D36 D(5,2,8,14) -65.3837 -DE/DX = 0.0 ! ! D37 D(21,2,8,9) -68.299 -DE/DX = 0.0 ! ! D38 D(21,2,8,13) 175.9062 -DE/DX = 0.0 ! ! D39 D(21,2,8,14) 54.4387 -DE/DX = 0.0 ! ! D40 D(1,3,7,5) 0.2885 -DE/DX = 0.0 ! ! D41 D(4,3,7,5) 179.7497 -DE/DX = 0.0 ! ! D42 D(2,5,7,3) -0.284 -DE/DX = 0.0 ! ! D43 D(6,5,7,3) -179.7494 -DE/DX = 0.0 ! ! D44 D(2,8,9,10) -58.583 -DE/DX = 0.0 ! ! D45 D(2,8,9,15) 122.3006 -DE/DX = 0.0 ! ! D46 D(13,8,9,10) 57.9921 -DE/DX = 0.0 ! ! D47 D(13,8,9,15) -121.1243 -DE/DX = 0.0 ! ! D48 D(14,8,9,10) -179.1315 -DE/DX = 0.0 ! ! D49 D(14,8,9,15) 1.7521 -DE/DX = 0.0 ! ! D50 D(2,8,13,12) 60.0644 -DE/DX = 0.0 ! ! D51 D(2,8,13,17) -178.717 -DE/DX = 0.0 ! ! D52 D(2,8,13,18) -62.4663 -DE/DX = 0.0 ! ! D53 D(9,8,13,12) -54.9673 -DE/DX = 0.0 ! ! D54 D(9,8,13,17) 66.2513 -DE/DX = 0.0 ! ! D55 D(9,8,13,18) -177.498 -DE/DX = 0.0 ! ! D56 D(14,8,13,12) -179.2064 -DE/DX = 0.0 ! ! D57 D(14,8,13,17) -57.9877 -DE/DX = 0.0 ! ! D58 D(14,8,13,18) 58.263 -DE/DX = 0.0 ! ! D59 D(8,9,10,11) 0.0009 -DE/DX = 0.0 ! ! D60 D(8,9,10,22) -179.0893 -DE/DX = 0.0 ! ! D61 D(15,9,10,11) 179.0906 -DE/DX = 0.0 ! ! D62 D(15,9,10,22) 0.0004 -DE/DX = 0.0 ! ! D63 D(9,10,11,1) 58.5849 -DE/DX = 0.0 ! ! D64 D(9,10,11,12) -57.9913 -DE/DX = 0.0 ! ! D65 D(9,10,11,23) 179.1323 -DE/DX = 0.0 ! ! D66 D(22,10,11,1) -122.2984 -DE/DX = 0.0 ! ! D67 D(22,10,11,12) 121.1254 -DE/DX = 0.0 ! ! D68 D(22,10,11,23) -1.7509 -DE/DX = 0.0 ! ! D69 D(1,11,12,13) -60.07 -DE/DX = 0.0 ! ! D70 D(1,11,12,16) 62.4568 -DE/DX = 0.0 ! ! D71 D(1,11,12,19) 178.7091 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) 54.9607 -DE/DX = 0.0 ! ! D73 D(10,11,12,16) 177.4875 -DE/DX = 0.0 ! ! D74 D(10,11,12,19) -66.2602 -DE/DX = 0.0 ! ! D75 D(23,11,12,13) 179.1995 -DE/DX = 0.0 ! ! D76 D(23,11,12,16) -58.2737 -DE/DX = 0.0 ! ! D77 D(23,11,12,19) 57.9785 -DE/DX = 0.0 ! ! D78 D(11,12,13,8) 0.0047 -DE/DX = 0.0 ! ! D79 D(11,12,13,17) -119.924 -DE/DX = 0.0 ! ! D80 D(11,12,13,18) 121.6944 -DE/DX = 0.0 ! ! D81 D(16,12,13,8) -121.6801 -DE/DX = 0.0 ! ! D82 D(16,12,13,17) 118.3912 -DE/DX = 0.0 ! ! D83 D(16,12,13,18) 0.0097 -DE/DX = 0.0 ! ! D84 D(19,12,13,8) 119.9361 -DE/DX = 0.0 ! ! D85 D(19,12,13,17) 0.0073 -DE/DX = 0.0 ! ! D86 D(19,12,13,18) -118.3742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219600 -0.913595 -0.638831 2 6 0 -0.060973 0.560016 -1.056369 3 6 0 -1.575339 -0.971005 0.047559 4 8 0 -2.126400 -1.910784 0.545003 5 6 0 -1.338209 1.231343 -0.576298 6 8 0 -1.664413 2.379836 -0.670394 7 8 0 -2.157196 0.294639 0.050011 8 6 0 1.228911 1.156109 -0.406710 9 6 0 2.375154 0.258276 -0.825101 10 6 0 2.237188 -1.023032 -0.461953 11 6 0 0.961596 -1.326438 0.296870 12 6 0 0.938951 -0.422567 1.562348 13 6 0 1.099289 1.065806 1.140516 14 1 0 1.356927 2.192912 -0.727083 15 1 0 3.234810 0.649819 -1.362050 16 1 0 0.006729 -0.580833 2.116832 17 1 0 1.993175 1.504497 1.593774 18 1 0 0.249200 1.669262 1.479273 19 1 0 1.752541 -0.728457 2.226741 20 1 0 -0.251168 -1.594576 -1.494978 21 1 0 -0.005606 0.688269 -2.141821 22 1 0 2.971363 -1.796929 -0.668591 23 1 0 0.864523 -2.380242 0.569021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539815 0.000000 3 C 1.520676 2.419914 0.000000 4 O 2.455959 3.596558 1.197624 0.000000 5 C 2.419908 1.520684 2.301253 3.428050 0.000000 6 O 3.596549 2.455960 3.428049 4.483307 1.197622 7 O 2.385080 2.385089 1.392989 2.260499 1.392988 8 C 2.536876 1.562429 3.548914 4.644319 2.573815 9 C 2.853197 2.465614 4.228365 5.181312 3.846795 10 C 2.465577 2.853229 3.846774 4.565409 4.228326 11 C 1.562434 2.536851 2.573816 3.152578 3.548770 12 C 2.535456 2.970353 2.986139 3.556143 3.534782 13 C 2.970450 2.535416 3.535080 4.429423 2.986009 14 H 3.484769 2.187515 4.382765 5.531012 2.865503 15 H 3.860085 3.311147 5.267979 6.239880 4.676332 16 H 2.784894 3.372732 2.633831 2.964735 3.513657 17 H 3.965863 3.483508 4.610118 5.452977 3.985216 18 H 3.373024 2.784980 3.514222 4.396938 2.633821 19 H 3.483550 3.965829 3.985279 4.390024 4.609834 20 H 1.094404 2.206993 2.126427 2.788907 3.164088 21 H 2.206975 1.094404 3.163959 4.297891 2.126411 22 H 3.311104 3.860133 4.676272 5.241465 5.267956 23 H 2.187529 3.484760 2.865450 3.027637 4.382617 6 7 8 9 10 6 O 0.000000 7 O 2.260501 0.000000 8 C 3.152516 3.523697 0.000000 9 C 4.565419 4.616204 1.514935 0.000000 10 C 5.181258 4.616164 2.401734 1.338903 0.000000 11 C 4.644135 3.523591 2.594132 2.401726 1.514927 12 C 4.429006 3.519612 2.540370 2.868125 2.478663 13 C 3.555856 3.519743 1.555270 2.478626 2.868094 14 H 3.027647 4.068953 1.092698 2.188427 3.344764 15 H 5.241538 5.585140 2.278735 1.086567 2.145659 16 H 4.396237 3.117815 3.298326 3.868916 3.438113 17 H 4.389832 4.590484 2.169656 2.747713 3.267102 18 H 2.964439 3.118192 2.186342 3.438124 3.868966 19 H 5.452563 4.590307 3.280371 3.267266 2.747859 20 H 4.298040 3.096622 3.307753 3.283195 2.754219 21 H 2.788931 3.096516 2.180256 2.754390 3.283387 22 H 6.239854 5.585084 3.438772 2.145653 1.086568 23 H 5.530823 4.068801 3.686544 3.344751 2.188409 11 12 13 14 15 11 C 0.000000 12 C 1.555291 0.000000 13 C 2.540380 1.555283 0.000000 14 H 3.686543 3.500990 2.196514 0.000000 15 H 3.438766 3.869507 3.316072 2.512123 0.000000 16 H 2.186312 1.096147 2.204155 4.195777 4.902818 17 H 3.280291 2.196805 1.094041 2.503019 3.317985 18 H 3.298455 2.204179 1.096159 2.523742 4.245732 19 H 2.169695 1.094036 2.196816 4.173246 4.120216 20 H 2.180233 3.483853 3.980854 4.185774 4.148135 21 H 3.307830 3.980831 3.483829 2.474254 3.333139 22 H 2.278737 3.316121 3.869468 4.304493 2.556730 23 H 1.092699 2.196527 3.500995 4.778712 4.304482 16 17 18 19 20 16 H 0.000000 17 H 2.927142 0.000000 18 H 2.351212 1.755479 0.000000 19 H 1.755486 2.333374 2.927079 0.000000 20 H 3.760234 4.917491 4.444005 4.314650 0.000000 21 H 4.443748 4.314629 3.760266 4.917573 2.385390 22 H 4.245766 4.120019 4.902853 3.318148 3.332952 23 H 2.523768 4.173149 4.195910 2.502999 2.474294 21 22 23 21 H 0.000000 22 H 4.148368 0.000000 23 H 4.185875 2.512113 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123966 -0.769975 -0.827412 2 6 0 -0.123863 0.769840 -0.827530 3 6 0 -1.448143 -1.150564 -0.183857 4 8 0 -1.889433 -2.241547 0.038230 5 6 0 -1.447926 1.150689 -0.183876 6 8 0 -1.889001 2.241759 0.038195 7 8 0 -2.152521 0.000131 0.162796 8 6 0 1.117633 1.296999 -0.038875 9 6 0 2.335569 0.669170 -0.685011 10 6 0 2.335442 -0.669732 -0.684814 11 6 0 1.117383 -1.297133 -0.038515 12 6 0 1.039500 -0.777487 1.425327 13 6 0 1.039722 0.777795 1.425100 14 1 0 1.133305 2.389283 -0.064539 15 1 0 3.137181 1.277953 -1.094194 16 1 0 0.143019 -1.175240 1.914871 17 1 0 1.897617 1.166790 1.981541 18 1 0 0.143435 1.175973 1.914681 19 1 0 1.897200 -1.166584 1.981984 20 1 0 -0.111015 -1.192854 -1.836731 21 1 0 -0.111029 1.192536 -1.836928 22 1 0 3.136948 -1.278777 -1.093816 23 1 0 1.132867 -2.389429 -0.063853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702552 0.9073740 0.6735678 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22043 -19.16119 -19.16119 -10.33625 -10.33623 Alpha occ. eigenvalues -- -10.22815 -10.22794 -10.21948 -10.21945 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20046 -1.13835 -1.07385 Alpha occ. eigenvalues -- -1.03466 -0.89385 -0.79623 -0.78103 -0.75889 Alpha occ. eigenvalues -- -0.68887 -0.63766 -0.63504 -0.60872 -0.56760 Alpha occ. eigenvalues -- -0.54156 -0.51264 -0.51214 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46035 -0.43990 -0.43847 -0.42618 -0.42171 Alpha occ. eigenvalues -- -0.40776 -0.40619 -0.40229 -0.37925 -0.37770 Alpha occ. eigenvalues -- -0.33378 -0.33008 -0.32985 -0.32216 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26434 Alpha virt. eigenvalues -- -0.03117 -0.00782 0.00139 0.06851 0.09688 Alpha virt. eigenvalues -- 0.10859 0.12219 0.12632 0.14254 0.14453 Alpha virt. eigenvalues -- 0.15694 0.16545 0.17181 0.17863 0.18640 Alpha virt. eigenvalues -- 0.18914 0.20842 0.21273 0.22502 0.24734 Alpha virt. eigenvalues -- 0.25032 0.27228 0.33493 0.33959 0.34175 Alpha virt. eigenvalues -- 0.36546 0.39370 0.41766 0.45279 0.47233 Alpha virt. eigenvalues -- 0.49939 0.52031 0.53934 0.55502 0.57754 Alpha virt. eigenvalues -- 0.58035 0.59495 0.59960 0.61231 0.62183 Alpha virt. eigenvalues -- 0.62474 0.62549 0.63939 0.66104 0.67601 Alpha virt. eigenvalues -- 0.70109 0.70118 0.70216 0.74757 0.75651 Alpha virt. eigenvalues -- 0.77332 0.79172 0.80720 0.81535 0.82992 Alpha virt. eigenvalues -- 0.83153 0.83516 0.84014 0.85495 0.85845 Alpha virt. eigenvalues -- 0.85969 0.87642 0.89150 0.90612 0.94620 Alpha virt. eigenvalues -- 0.94730 0.97308 0.98021 1.00592 1.01370 Alpha virt. eigenvalues -- 1.02123 1.06461 1.07394 1.07650 1.11042 Alpha virt. eigenvalues -- 1.12723 1.17549 1.19632 1.22351 1.24054 Alpha virt. eigenvalues -- 1.28444 1.33084 1.36370 1.39462 1.39564 Alpha virt. eigenvalues -- 1.45517 1.48295 1.52910 1.56840 1.60440 Alpha virt. eigenvalues -- 1.60814 1.62710 1.66305 1.67765 1.68145 Alpha virt. eigenvalues -- 1.70416 1.71801 1.72576 1.72918 1.76188 Alpha virt. eigenvalues -- 1.76450 1.77684 1.78930 1.80592 1.84451 Alpha virt. eigenvalues -- 1.85315 1.86648 1.88106 1.89116 1.89878 Alpha virt. eigenvalues -- 1.95071 1.97355 1.98921 1.99851 2.00291 Alpha virt. eigenvalues -- 2.02220 2.04292 2.05549 2.05655 2.11062 Alpha virt. eigenvalues -- 2.14020 2.16960 2.20938 2.22364 2.24394 Alpha virt. eigenvalues -- 2.26601 2.31773 2.33406 2.34510 2.38655 Alpha virt. eigenvalues -- 2.41850 2.44113 2.44562 2.45639 2.49760 Alpha virt. eigenvalues -- 2.53178 2.58686 2.60770 2.61398 2.64844 Alpha virt. eigenvalues -- 2.65891 2.69561 2.71377 2.73220 2.73637 Alpha virt. eigenvalues -- 2.74194 2.80633 2.81069 2.84856 2.88760 Alpha virt. eigenvalues -- 2.95469 2.98662 3.00498 3.13790 3.22299 Alpha virt. eigenvalues -- 4.04334 4.11540 4.12404 4.23887 4.25431 Alpha virt. eigenvalues -- 4.34734 4.41115 4.43044 4.52480 4.59060 Alpha virt. eigenvalues -- 4.63934 4.87440 4.97907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.427676 0.242116 0.281854 -0.075052 -0.039997 0.003333 2 C 0.242116 5.427686 -0.039996 0.003333 0.281861 -0.075054 3 C 0.281854 -0.039996 4.385667 0.598805 -0.015394 -0.000011 4 O -0.075052 0.003333 0.598805 7.969814 -0.000011 -0.000031 5 C -0.039997 0.281861 -0.015394 -0.000011 4.385666 0.598794 6 O 0.003333 -0.075054 -0.000011 -0.000031 0.598794 7.969827 7 O -0.091152 -0.091156 0.208924 -0.064896 0.208935 -0.064895 8 C -0.036457 0.341976 0.000229 -0.000012 -0.024667 0.002071 9 C -0.027335 -0.038510 0.000899 -0.000008 0.003903 0.000079 10 C -0.038512 -0.027338 0.003904 0.000079 0.000899 -0.000008 11 C 0.341983 -0.036458 -0.024662 0.002069 0.000227 -0.000012 12 C -0.039347 -0.022895 -0.006731 -0.002610 0.001738 0.000036 13 C -0.022894 -0.039351 0.001737 0.000036 -0.006732 -0.002612 14 H 0.005691 -0.040441 -0.000080 0.000001 -0.002349 0.003687 15 H 0.000050 0.003103 0.000012 0.000000 -0.000113 0.000001 16 H -0.010560 0.001811 0.009802 0.001690 -0.000545 -0.000002 17 H 0.000128 0.005469 -0.000042 -0.000001 0.000107 -0.000007 18 H 0.001810 -0.010560 -0.000544 -0.000002 0.009802 0.001693 19 H 0.005468 0.000128 0.000107 -0.000007 -0.000042 -0.000001 20 H 0.356983 -0.028812 -0.028601 -0.000880 0.003705 -0.000037 21 H -0.028813 0.356982 0.003705 -0.000036 -0.028602 -0.000881 22 H 0.003103 0.000050 -0.000113 0.000001 0.000012 0.000000 23 H -0.040443 0.005691 -0.002349 0.003687 -0.000080 0.000001 7 8 9 10 11 12 1 C -0.091152 -0.036457 -0.027335 -0.038512 0.341983 -0.039347 2 C -0.091156 0.341976 -0.038510 -0.027338 -0.036458 -0.022895 3 C 0.208924 0.000229 0.000899 0.003904 -0.024662 -0.006731 4 O -0.064896 -0.000012 -0.000008 0.000079 0.002069 -0.002610 5 C 0.208935 -0.024667 0.003903 0.000899 0.000227 0.001738 6 O -0.064895 0.002071 0.000079 -0.000008 -0.000012 0.000036 7 O 8.336591 0.000163 -0.000119 -0.000119 0.000161 0.001001 8 C 0.000163 4.932280 0.382189 -0.045181 -0.002637 -0.039977 9 C -0.000119 0.382189 4.941959 0.663005 -0.045183 -0.031614 10 C -0.000119 -0.045181 0.663005 4.941963 0.382185 -0.036238 11 C 0.000161 -0.002637 -0.045183 0.382185 4.932297 0.373570 12 C 0.001001 -0.039977 -0.031614 -0.036238 0.373570 5.102597 13 C 0.001000 0.373579 -0.036241 -0.031613 -0.039973 0.344818 14 H 0.000087 0.371795 -0.032810 0.006238 -0.000119 0.005095 15 H 0.000000 -0.045120 0.369383 -0.045123 0.005426 -0.000171 16 H -0.000533 0.001194 0.000992 0.004613 -0.031849 0.364686 17 H 0.000015 -0.030658 -0.003986 0.001937 0.001431 -0.029380 18 H -0.000534 -0.031844 0.004614 0.000992 0.001196 -0.032674 19 H 0.000015 0.001432 0.001936 -0.003986 -0.030652 0.371889 20 H 0.001873 0.002397 0.000372 -0.003666 -0.024724 0.004893 21 H 0.001873 -0.024718 -0.003666 0.000372 0.002397 0.000050 22 H 0.000000 0.005425 -0.045123 0.369383 -0.045120 0.003508 23 H 0.000087 -0.000119 0.006238 -0.032811 0.371796 -0.037228 13 14 15 16 17 18 1 C -0.022894 0.005691 0.000050 -0.010560 0.000128 0.001810 2 C -0.039351 -0.040441 0.003103 0.001811 0.005469 -0.010560 3 C 0.001737 -0.000080 0.000012 0.009802 -0.000042 -0.000544 4 O 0.000036 0.000001 0.000000 0.001690 -0.000001 -0.000002 5 C -0.006732 -0.002349 -0.000113 -0.000545 0.000107 0.009802 6 O -0.002612 0.003687 0.000001 -0.000002 -0.000007 0.001693 7 O 0.001000 0.000087 0.000000 -0.000533 0.000015 -0.000534 8 C 0.373579 0.371795 -0.045120 0.001194 -0.030658 -0.031844 9 C -0.036241 -0.032810 0.369383 0.000992 -0.003986 0.004614 10 C -0.031613 0.006238 -0.045123 0.004613 0.001937 0.000992 11 C -0.039973 -0.000119 0.005426 -0.031849 0.001431 0.001196 12 C 0.344818 0.005095 -0.000171 0.364686 -0.029380 -0.032674 13 C 5.102604 -0.037227 0.003508 -0.032675 0.371886 0.364684 14 H -0.037227 0.582261 -0.005361 -0.000129 -0.002651 -0.001352 15 H 0.003508 -0.005361 0.579947 0.000018 0.000543 -0.000169 16 H -0.032675 -0.000129 0.000018 0.566161 0.003836 -0.007228 17 H 0.371886 -0.002651 0.000543 0.003836 0.569875 -0.032940 18 H 0.364684 -0.001352 -0.000169 -0.007228 -0.032940 0.566151 19 H -0.029379 -0.000138 -0.000011 -0.032939 -0.010146 0.003835 20 H 0.000050 -0.000129 -0.000010 0.000081 0.000012 -0.000015 21 H 0.004893 -0.003494 0.000683 -0.000015 -0.000150 0.000081 22 H -0.000171 -0.000122 -0.006436 -0.000169 -0.000011 0.000018 23 H 0.005095 -0.000001 -0.000122 -0.001351 -0.000138 -0.000129 19 20 21 22 23 1 C 0.005468 0.356983 -0.028813 0.003103 -0.040443 2 C 0.000128 -0.028812 0.356982 0.000050 0.005691 3 C 0.000107 -0.028601 0.003705 -0.000113 -0.002349 4 O -0.000007 -0.000880 -0.000036 0.000001 0.003687 5 C -0.000042 0.003705 -0.028602 0.000012 -0.000080 6 O -0.000001 -0.000037 -0.000881 0.000000 0.000001 7 O 0.000015 0.001873 0.001873 0.000000 0.000087 8 C 0.001432 0.002397 -0.024718 0.005425 -0.000119 9 C 0.001936 0.000372 -0.003666 -0.045123 0.006238 10 C -0.003986 -0.003666 0.000372 0.369383 -0.032811 11 C -0.030652 -0.024724 0.002397 -0.045120 0.371796 12 C 0.371889 0.004893 0.000050 0.003508 -0.037228 13 C -0.029379 0.000050 0.004893 -0.000171 0.005095 14 H -0.000138 -0.000129 -0.003494 -0.000122 -0.000001 15 H -0.000011 -0.000010 0.000683 -0.006436 -0.000122 16 H -0.032939 0.000081 -0.000015 -0.000169 -0.001351 17 H -0.010146 0.000012 -0.000150 -0.000011 -0.000138 18 H 0.003835 -0.000015 0.000081 0.000018 -0.000129 19 H 0.569860 -0.000150 0.000012 0.000542 -0.002651 20 H -0.000150 0.539898 -0.006647 0.000684 -0.003493 21 H 0.000012 -0.006647 0.539893 -0.000010 -0.000129 22 H 0.000542 0.000684 -0.000010 0.579947 -0.005362 23 H -0.002651 -0.003493 -0.000129 -0.005362 0.582261 Mulliken atomic charges: 1 1 C -0.219631 2 C -0.219635 3 C 0.622880 4 O -0.435969 5 C 0.622884 6 O -0.435970 7 O -0.447321 8 C -0.133339 9 C -0.110975 10 C -0.110977 11 C -0.133348 12 C -0.295018 13 C -0.295021 14 H 0.151549 15 H 0.139964 16 H 0.163111 17 H 0.154872 18 H 0.163115 19 H 0.154878 20 H 0.186215 21 H 0.186219 22 H 0.139965 23 H 0.151550 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033416 2 C -0.033415 3 C 0.622880 4 O -0.435969 5 C 0.622884 6 O -0.435970 7 O -0.447321 8 C 0.018210 9 C 0.028990 10 C 0.028988 11 C 0.018203 12 C 0.022971 13 C 0.022967 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1834.0745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5533 Y= -0.0003 Z= -1.3864 Tot= 4.7597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1674 YY= -82.5535 ZZ= -70.1428 XY= -0.0006 XZ= 2.0140 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2128 YY= -4.5989 ZZ= 7.8118 XY= -0.0006 XZ= 2.0140 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1306 YYY= -0.0053 ZZZ= -0.2654 XYY= 25.4829 XXY= 0.0040 XXZ= -7.5370 XZZ= -8.7757 YZZ= 0.0011 YYZ= -3.3387 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.9296 YYYY= -841.2168 ZZZZ= -365.8097 XXXY= -0.0107 XXXZ= -5.4136 YYYX= -0.0021 YYYZ= -0.0004 ZZZX= 5.7417 ZZZY= -0.0023 XXYY= -360.9370 XXZZ= -248.0642 YYZZ= -182.7298 XXYZ= -0.0010 YYXZ= -0.5777 ZZXY= 0.0010 N-N= 8.324206911909D+02 E-N=-3.092114541978D+03 KE= 6.072039284158D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\21-Mar-2 013\0\\# opt=modredundant rb3lyp/6-31g(d) geom=connectivity\\TSunfreez e\\0,1\C,-0.2196003962,-0.9135949188,-0.6388311626\C,-0.0609734507,0.5 600157533,-1.0563689188\C,-1.5753393141,-0.9710047964,0.0475588711\O,- 2.126399533,-1.9107838629,0.5450032106\C,-1.3382091682,1.2313433581,-0 .5762977682\O,-1.6644126386,2.3798357239,-0.6703937318\O,-2.1571958226 ,0.2946390268,0.0500110363\C,1.2289107215,1.1561088804,-0.4067096204\C ,2.3751544782,0.2582761866,-0.8251006033\C,2.2371877507,-1.0230315202, -0.4619531011\C,0.9615958097,-1.3264382068,0.2968700697\C,0.938950726, -0.4225669086,1.5623479313\C,1.0992885737,1.0658059423,1.1405160134\H, 1.3569267434,2.1929124734,-0.7270831725\H,3.2348097785,0.649819424,-1. 3620496888\H,0.006729068,-0.5808325607,2.1168319957\H,1.9931754328,1.5 044972352,1.5937736374\H,0.2492004235,1.6692620086,1.4792730975\H,1.75 25405449,-0.7284567391,2.2267405282\H,-0.2511684967,-1.5945759744,-1.4 949780971\H,-0.0056058971,0.6882689523,-2.1418210939\H,2.9713629376,-1 .7969289312,-0.66859099\H,0.864523249,-2.380241786,0.5690208973\\Versi on=EM64L-G09RevC.01\State=1-A\HF=-612.7557855\RMSD=6.844e-09\RMSF=3.73 1e-06\Dipole=1.7813721,-0.3266207,-0.4760827\Quadrupole=-2.3969696,-2. 8052129,5.2021825,0.3057061,1.4690626,2.2837861\PG=C01 [X(C10H10O3)]\\ @ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 2 hours 19 minutes 14.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 19:33:16 2013.