Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385233/Gau-13280.inp" -scrdir="/scratch/webmo-13362/385233/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13281. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C9H11O3N L-tyrosine ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 H 11 B11 6 A10 5 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 3 A12 8 D11 0 H 2 B14 1 A13 3 D12 0 H 2 B15 1 A14 3 D13 0 N 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 17 B19 1 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 O 21 B21 1 A20 2 D19 0 O 21 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.54288 B2 1.51756 B3 1.34485 B4 1.34235 B5 1.34397 B6 1.34356 B7 1.34163 B8 1.10334 B9 1.10364 B10 1.36027 B11 0.97081 B12 1.10406 B13 1.1035 B14 1.11511 B15 1.11509 B16 1.5292 B17 1.11489 B18 1.11542 B19 1.11468 B20 1.52527 B21 1.20324 B22 1.31006 B23 1.11619 A1 113.02879 A2 121.84991 A3 120.99817 A4 121.41609 A5 117.43173 A6 121.36292 A7 119.04646 A8 119.251 A9 121.13391 A10 107.71451 A11 119.49288 A12 119.92298 A13 111.00219 A14 109.28571 A15 107.32251 A16 111.95651 A17 111.05164 A18 112.01813 A19 113.75389 A20 119.49196 A21 113.97736 A22 110.4414 D1 -113.93667 D2 -179.49012 D3 0.22814 D4 -0.24538 D5 0.28421 D6 179.33983 D7 179.92643 D8 179.66691 D9 1.27757 D10 179.89872 D11 179.62824 D12 119.23056 D13 -124.47914 D14 -161.6773 D15 173.81696 D16 -65.42324 D17 54.48322 D18 75.93892 D19 137.30586 D20 -39.39897 D21 -44.75225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5429 estimate D2E/DX2 ! ! R2 R(1,17) 1.5292 estimate D2E/DX2 ! ! R3 R(1,21) 1.5253 estimate D2E/DX2 ! ! R4 R(1,24) 1.1162 estimate D2E/DX2 ! ! R5 R(2,3) 1.5176 estimate D2E/DX2 ! ! R6 R(2,15) 1.1151 estimate D2E/DX2 ! ! R7 R(2,16) 1.1151 estimate D2E/DX2 ! ! R8 R(3,4) 1.3449 estimate D2E/DX2 ! ! R9 R(3,8) 1.3448 estimate D2E/DX2 ! ! R10 R(4,5) 1.3423 estimate D2E/DX2 ! ! R11 R(4,14) 1.1035 estimate D2E/DX2 ! ! R12 R(5,6) 1.344 estimate D2E/DX2 ! ! R13 R(5,13) 1.1041 estimate D2E/DX2 ! ! R14 R(6,7) 1.3436 estimate D2E/DX2 ! ! R15 R(6,11) 1.3603 estimate D2E/DX2 ! ! R16 R(7,8) 1.3416 estimate D2E/DX2 ! ! R17 R(7,10) 1.1036 estimate D2E/DX2 ! ! R18 R(8,9) 1.1033 estimate D2E/DX2 ! ! R19 R(11,12) 0.9708 estimate D2E/DX2 ! ! R20 R(17,18) 1.1149 estimate D2E/DX2 ! ! R21 R(17,19) 1.1154 estimate D2E/DX2 ! ! R22 R(17,20) 1.1147 estimate D2E/DX2 ! ! R23 R(21,22) 1.2032 estimate D2E/DX2 ! ! R24 R(21,23) 1.3101 estimate D2E/DX2 ! ! A1 A(2,1,17) 107.3225 estimate D2E/DX2 ! ! A2 A(2,1,21) 113.7539 estimate D2E/DX2 ! ! A3 A(2,1,24) 110.4414 estimate D2E/DX2 ! ! A4 A(17,1,21) 110.3677 estimate D2E/DX2 ! ! A5 A(17,1,24) 107.5223 estimate D2E/DX2 ! ! A6 A(21,1,24) 107.2818 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.0288 estimate D2E/DX2 ! ! A8 A(1,2,15) 111.0022 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.2857 estimate D2E/DX2 ! ! A10 A(3,2,15) 106.2213 estimate D2E/DX2 ! ! A11 A(3,2,16) 111.2571 estimate D2E/DX2 ! ! A12 A(15,2,16) 105.7784 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.8499 estimate D2E/DX2 ! ! A14 A(2,3,8) 120.4554 estimate D2E/DX2 ! ! A15 A(4,3,8) 117.6905 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.9982 estimate D2E/DX2 ! ! A17 A(3,4,14) 119.923 estimate D2E/DX2 ! ! A18 A(5,4,14) 119.0787 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.4161 estimate D2E/DX2 ! ! A20 A(4,5,13) 119.4929 estimate D2E/DX2 ! ! A21 A(6,5,13) 119.0902 estimate D2E/DX2 ! ! A22 A(5,6,7) 117.4317 estimate D2E/DX2 ! ! A23 A(5,6,11) 121.1339 estimate D2E/DX2 ! ! A24 A(7,6,11) 121.4343 estimate D2E/DX2 ! ! A25 A(6,7,8) 121.3629 estimate D2E/DX2 ! ! A26 A(6,7,10) 119.251 estimate D2E/DX2 ! ! A27 A(8,7,10) 119.3851 estimate D2E/DX2 ! ! A28 A(3,8,7) 121.0996 estimate D2E/DX2 ! ! A29 A(3,8,9) 119.853 estimate D2E/DX2 ! ! A30 A(7,8,9) 119.0465 estimate D2E/DX2 ! ! A31 A(6,11,12) 107.7145 estimate D2E/DX2 ! ! A32 A(1,17,18) 111.9565 estimate D2E/DX2 ! ! A33 A(1,17,19) 111.0516 estimate D2E/DX2 ! ! A34 A(1,17,20) 112.0181 estimate D2E/DX2 ! ! A35 A(18,17,19) 107.9614 estimate D2E/DX2 ! ! A36 A(18,17,20) 106.3228 estimate D2E/DX2 ! ! A37 A(19,17,20) 107.2597 estimate D2E/DX2 ! ! A38 A(1,21,22) 119.492 estimate D2E/DX2 ! ! A39 A(1,21,23) 113.9774 estimate D2E/DX2 ! ! A40 A(22,21,23) 126.437 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -161.6773 estimate D2E/DX2 ! ! D2 D(17,1,2,15) -42.4467 estimate D2E/DX2 ! ! D3 D(17,1,2,16) 73.8436 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 75.9389 estimate D2E/DX2 ! ! D5 D(21,1,2,15) -164.8305 estimate D2E/DX2 ! ! D6 D(21,1,2,16) -48.5402 estimate D2E/DX2 ! ! D7 D(24,1,2,3) -44.7523 estimate D2E/DX2 ! ! D8 D(24,1,2,15) 74.4783 estimate D2E/DX2 ! ! D9 D(24,1,2,16) -169.2314 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 173.817 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -65.4232 estimate D2E/DX2 ! ! D12 D(2,1,17,20) 54.4832 estimate D2E/DX2 ! ! D13 D(21,1,17,18) -61.7196 estimate D2E/DX2 ! ! D14 D(21,1,17,19) 59.0402 estimate D2E/DX2 ! ! D15 D(21,1,17,20) 178.9467 estimate D2E/DX2 ! ! D16 D(24,1,17,18) 54.9932 estimate D2E/DX2 ! ! D17 D(24,1,17,19) 175.753 estimate D2E/DX2 ! ! D18 D(24,1,17,20) -64.3405 estimate D2E/DX2 ! ! D19 D(2,1,21,22) 137.3059 estimate D2E/DX2 ! ! D20 D(2,1,21,23) -39.399 estimate D2E/DX2 ! ! D21 D(17,1,21,22) 16.616 estimate D2E/DX2 ! ! D22 D(17,1,21,23) -160.0888 estimate D2E/DX2 ! ! D23 D(24,1,21,22) -100.246 estimate D2E/DX2 ! ! D24 D(24,1,21,23) 83.0491 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -113.9367 estimate D2E/DX2 ! ! D26 D(1,2,3,8) 66.8256 estimate D2E/DX2 ! ! D27 D(15,2,3,4) 124.1085 estimate D2E/DX2 ! ! D28 D(15,2,3,8) -55.1292 estimate D2E/DX2 ! ! D29 D(16,2,3,4) 9.4604 estimate D2E/DX2 ! ! D30 D(16,2,3,8) -169.7773 estimate D2E/DX2 ! ! D31 D(2,3,4,5) -179.4901 estimate D2E/DX2 ! ! D32 D(2,3,4,14) 0.3703 estimate D2E/DX2 ! ! D33 D(8,3,4,5) -0.2322 estimate D2E/DX2 ! ! D34 D(8,3,4,14) 179.6282 estimate D2E/DX2 ! ! D35 D(2,3,8,7) 179.54 estimate D2E/DX2 ! ! D36 D(2,3,8,9) -0.1044 estimate D2E/DX2 ! ! D37 D(4,3,8,7) 0.2712 estimate D2E/DX2 ! ! D38 D(4,3,8,9) -179.3731 estimate D2E/DX2 ! ! D39 D(3,4,5,6) 0.2281 estimate D2E/DX2 ! ! D40 D(3,4,5,13) 179.8987 estimate D2E/DX2 ! ! D41 D(14,4,5,6) -179.6335 estimate D2E/DX2 ! ! D42 D(14,4,5,13) 0.0371 estimate D2E/DX2 ! ! D43 D(4,5,6,7) -0.2454 estimate D2E/DX2 ! ! D44 D(4,5,6,11) 179.6669 estimate D2E/DX2 ! ! D45 D(13,5,6,7) -179.9173 estimate D2E/DX2 ! ! D46 D(13,5,6,11) -0.005 estimate D2E/DX2 ! ! D47 D(5,6,7,8) 0.2842 estimate D2E/DX2 ! ! D48 D(5,6,7,10) 179.9264 estimate D2E/DX2 ! ! D49 D(11,6,7,8) -179.6278 estimate D2E/DX2 ! ! D50 D(11,6,7,10) 0.0144 estimate D2E/DX2 ! ! D51 D(5,6,11,12) 1.2776 estimate D2E/DX2 ! ! D52 D(7,6,11,12) -178.8137 estimate D2E/DX2 ! ! D53 D(6,7,8,3) -0.3073 estimate D2E/DX2 ! ! D54 D(6,7,8,9) 179.3398 estimate D2E/DX2 ! ! D55 D(10,7,8,3) -179.9491 estimate D2E/DX2 ! ! D56 D(10,7,8,9) -0.3019 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 130 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.542882 3 6 0 1.396621 0.000000 2.136541 4 6 0 1.868427 -1.044115 2.840712 5 6 0 3.103130 -1.021745 3.366928 6 6 0 3.910258 0.042066 3.214921 7 6 0 3.435997 1.083208 2.510473 8 6 0 2.202388 1.065695 1.983349 9 1 0 1.847605 1.946146 1.420950 10 1 0 4.073148 1.973039 2.368107 11 8 0 5.157994 0.061291 3.756334 12 1 0 5.300167 -0.789870 4.201069 13 1 0 3.464697 -1.892025 3.942106 14 1 0 1.236010 -1.935266 2.994384 15 1 0 -0.508359 0.908464 1.942540 16 1 0 -0.595833 -0.867618 1.911171 17 7 0 -1.385826 0.458927 -0.455318 18 1 0 -1.438021 0.593530 -1.560826 19 1 0 -2.168911 -0.278975 -0.161301 20 1 0 -1.669807 1.439009 -0.006640 21 6 0 0.339181 -1.354230 -0.614394 22 8 0 -0.293325 -1.751920 -1.557556 23 8 0 1.285091 -2.003746 0.017784 24 1 0 0.742757 0.736361 -0.389829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542882 0.000000 3 C 2.552520 1.517558 0.000000 4 C 3.556802 2.503110 1.344855 0.000000 5 C 4.691437 3.741727 2.338800 1.342347 0.000000 6 C 5.062371 4.252952 2.735515 2.342839 1.343970 7 C 4.391115 3.730369 2.339277 2.663050 2.296768 8 C 3.149586 2.486007 1.344780 2.301717 2.661397 9 H 3.036483 2.686261 2.122013 3.310260 3.764512 10 H 5.107969 4.600480 3.333212 3.766612 3.302621 11 O 6.381121 5.613202 4.095780 3.589086 2.355222 12 H 6.809159 5.981775 4.485960 3.700277 2.361467 13 H 5.578896 4.619542 3.334181 2.116624 1.104060 14 H 3.773501 2.716585 2.122957 1.103502 2.111741 15 H 2.203905 1.115106 2.119409 3.204433 4.335602 16 H 2.181823 1.115085 2.184817 2.639654 3.978104 17 N 1.529197 2.474658 3.830191 4.869612 6.078872 18 H 2.203715 3.471770 4.696594 5.743520 6.893035 19 H 2.192720 2.772407 4.250991 5.088970 6.387059 20 H 2.204324 2.694442 4.008360 5.176140 6.341703 21 C 1.525274 2.569595 3.243418 3.791111 4.858074 22 O 2.362466 3.573231 4.423969 4.951659 6.026575 23 O 2.380498 2.827079 2.918315 3.038107 3.935271 24 H 1.116191 2.197564 2.711514 3.856634 4.772370 6 7 8 9 10 6 C 0.000000 7 C 1.343557 0.000000 8 C 2.341240 1.341625 0.000000 9 H 3.331424 2.110619 1.103339 0.000000 10 H 2.114777 1.103643 2.114487 2.418857 0.000000 11 O 1.360274 2.358338 3.589974 4.468263 2.599778 12 H 1.896432 3.137143 4.237646 5.209129 3.535391 13 H 2.113772 3.301880 3.765404 4.868549 4.217393 14 H 3.333179 3.766337 3.310868 4.232623 4.869951 15 H 4.679078 3.988864 2.715610 2.626673 4.722779 16 H 4.778299 4.518909 3.401904 3.758720 5.484296 17 N 6.457006 5.695228 4.380701 4.023342 6.329666 18 H 7.191381 6.369562 5.102616 4.638524 6.907427 19 H 6.961194 6.356800 5.051328 4.856654 7.101603 20 H 6.592953 5.703656 4.369589 3.829803 6.237479 21 C 5.419029 5.029529 4.009469 4.160583 5.823104 22 O 6.607952 6.204407 5.167742 5.208722 6.953578 23 O 4.615033 4.513223 3.758503 4.229296 5.395563 24 H 4.848641 3.973109 2.805522 2.441964 4.497453 11 12 13 14 15 11 O 0.000000 12 H 0.970813 0.000000 13 H 2.591759 2.156562 0.000000 14 H 4.466405 4.391514 2.422209 0.000000 15 H 6.009585 6.459433 5.256062 3.497999 0.000000 16 H 6.113430 6.325543 4.654246 2.380938 1.778512 17 N 7.792158 8.242812 6.956428 4.950417 2.592635 18 H 8.488987 8.973094 7.777975 5.856209 3.638272 19 H 8.315479 8.664780 7.153839 4.929009 2.931482 20 H 7.916878 8.441164 7.283647 5.369883 2.330180 21 C 6.657922 6.936755 5.551555 3.763666 3.517956 22 O 7.825730 8.085448 6.662480 4.805480 4.401654 23 O 5.765459 5.924036 4.490375 2.977792 3.924552 24 H 6.094318 6.646481 5.751785 4.339791 2.652330 16 17 18 19 20 16 H 0.000000 17 N 2.825612 0.000000 18 H 3.859922 1.114894 0.000000 19 H 2.667623 1.115423 1.803923 0.000000 20 H 3.186212 1.114682 1.784391 1.795687 0.000000 21 C 2.736699 2.507687 2.801419 2.766223 3.493935 22 O 3.592432 2.701173 2.609881 2.763498 3.805532 23 O 2.900616 3.663657 4.080832 3.864845 4.537023 24 H 3.107921 2.147586 2.479401 3.092078 2.541852 21 22 23 24 21 C 0.000000 22 O 1.203236 0.000000 23 O 1.310063 2.244217 0.000000 24 H 2.140999 2.937448 2.822846 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017470 -0.519265 -0.217871 2 6 0 1.006125 -0.803304 0.912167 3 6 0 -0.426010 -0.490421 0.519645 4 6 0 -1.122635 0.499093 1.106340 5 6 0 -2.392154 0.754525 0.752829 6 6 0 -3.014789 0.031537 -0.193673 7 6 0 -2.315817 -0.955888 -0.778118 8 6 0 -1.047064 -1.215365 -0.427551 9 1 0 -0.512378 -2.042535 -0.924801 10 1 0 -2.798288 -1.569313 -1.558477 11 8 0 -4.303651 0.291052 -0.542718 12 1 0 -4.605724 1.048222 -0.015532 13 1 0 -2.941426 1.571882 1.252006 14 1 0 -0.650961 1.113103 1.892617 15 1 0 1.021737 -1.880209 1.201123 16 1 0 1.307154 -0.239756 1.826066 17 7 0 3.299306 -1.283575 0.115552 18 1 0 4.047813 -1.221722 -0.708402 19 1 0 3.774286 -0.884275 1.042440 20 1 0 3.107173 -2.368660 0.283456 21 6 0 2.319036 0.962945 -0.414275 22 8 0 3.454304 1.317331 -0.596907 23 8 0 1.271212 1.739969 -0.293598 24 1 0 1.635583 -0.911675 -1.190527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9233953 0.4128757 0.3782146 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 783.7117000301 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 2.97D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10356492. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 523. Iteration 1 A*A^-1 deviation from orthogonality is 6.39D-15 for 1343 645. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 6.58D-12 for 1549 1535. Error on total polarization charges = 0.00615 SCF Done: E(RB3LYP) = -629.960917470 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0085 ********************************************************************** 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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17357 -19.08326 -19.05568 -14.47366 -10.25889 Alpha occ. eigenvalues -- -10.24848 -10.23284 -10.20256 -10.17732 -10.17628 Alpha occ. eigenvalues -- -10.17458 -10.17287 -10.17284 -1.05868 -1.02417 Alpha occ. eigenvalues -- -0.96710 -0.90405 -0.87667 -0.78998 -0.75506 Alpha occ. eigenvalues -- -0.73118 -0.65790 -0.62183 -0.59398 -0.56533 Alpha occ. eigenvalues -- -0.54975 -0.54510 -0.51198 -0.48848 -0.47580 Alpha occ. eigenvalues -- -0.45520 -0.43725 -0.42769 -0.41676 -0.41384 Alpha occ. eigenvalues -- -0.40629 -0.39081 -0.37782 -0.37151 -0.35623 Alpha occ. eigenvalues -- -0.34681 -0.33305 -0.32968 -0.25703 -0.23408 Alpha occ. eigenvalues -- -0.22500 -0.22294 -0.19988 Alpha virt. eigenvalues -- 0.00993 0.01310 0.02409 0.06163 0.06915 Alpha virt. eigenvalues -- 0.07576 0.08538 0.09492 0.12164 0.12651 Alpha virt. eigenvalues -- 0.14693 0.16116 0.18205 0.18623 0.19865 Alpha virt. eigenvalues -- 0.21176 0.25318 0.25928 0.27382 0.28140 Alpha virt. eigenvalues -- 0.33516 0.34352 0.37182 0.37702 0.38917 Alpha virt. eigenvalues -- 0.41285 0.50217 0.50766 0.51983 0.53282 Alpha virt. eigenvalues -- 0.53574 0.56590 0.58070 0.58929 0.59121 Alpha virt. eigenvalues -- 0.60470 0.61636 0.62088 0.62885 0.63861 Alpha virt. eigenvalues -- 0.65586 0.66351 0.66907 0.68476 0.69353 Alpha virt. eigenvalues -- 0.70352 0.71917 0.73084 0.75384 0.75968 Alpha virt. eigenvalues -- 0.77604 0.77934 0.78758 0.81121 0.82759 Alpha virt. eigenvalues -- 0.83095 0.84138 0.84382 0.86051 0.88487 Alpha virt. eigenvalues -- 0.89284 0.90036 0.90945 0.92085 0.92285 Alpha virt. eigenvalues -- 0.95824 0.96557 0.99183 1.00213 1.01333 Alpha virt. eigenvalues -- 1.03477 1.03896 1.07734 1.10041 1.13833 Alpha virt. eigenvalues -- 1.15939 1.16485 1.18015 1.21957 1.23813 Alpha virt. eigenvalues -- 1.24391 1.27039 1.29449 1.33447 1.37019 Alpha virt. eigenvalues -- 1.37936 1.41813 1.45838 1.47598 1.48855 Alpha virt. eigenvalues -- 1.49601 1.50821 1.52974 1.56555 1.61259 Alpha virt. eigenvalues -- 1.61563 1.67375 1.72810 1.73606 1.75525 Alpha virt. eigenvalues -- 1.77489 1.79375 1.80665 1.82181 1.83029 Alpha virt. eigenvalues -- 1.84530 1.85989 1.87049 1.90970 1.92104 Alpha virt. eigenvalues -- 1.94767 1.95552 1.97096 1.99146 2.00560 Alpha virt. eigenvalues -- 2.01245 2.02873 2.03282 2.04861 2.09043 Alpha virt. eigenvalues -- 2.10762 2.14498 2.16799 2.17652 2.18700 Alpha virt. eigenvalues -- 2.21324 2.23741 2.28130 2.31638 2.32681 Alpha virt. eigenvalues -- 2.35848 2.37603 2.39889 2.42235 2.43190 Alpha virt. eigenvalues -- 2.47619 2.52710 2.55411 2.60152 2.61466 Alpha virt. eigenvalues -- 2.62900 2.66456 2.71502 2.75762 2.77185 Alpha virt. eigenvalues -- 2.82704 2.86627 2.89841 2.95089 2.95154 Alpha virt. eigenvalues -- 2.97667 3.00009 3.03451 3.18286 3.20339 Alpha virt. eigenvalues -- 3.57443 3.70503 3.92832 3.96827 4.12735 Alpha virt. eigenvalues -- 4.13915 4.18116 4.27828 4.34369 4.38386 Alpha virt. eigenvalues -- 4.45059 4.52724 4.59224 4.82166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.610163 0.302168 -0.022673 -0.002747 -0.000178 0.000009 2 C 0.302168 5.255746 0.334294 -0.048220 0.010055 0.000865 3 C -0.022673 0.334294 4.550695 0.582877 -0.020464 -0.038676 4 C -0.002747 -0.048220 0.582877 4.947003 0.459639 -0.009974 5 C -0.000178 0.010055 -0.020464 0.459639 5.159666 0.515957 6 C 0.000009 0.000865 -0.038676 -0.009974 0.515957 4.435357 7 C 0.000213 0.008335 -0.023040 -0.059377 -0.071484 0.570549 8 C -0.005076 -0.077475 0.551133 -0.030203 -0.068114 -0.019293 9 H 0.000456 -0.011180 -0.050163 0.007535 0.000539 0.005118 10 H -0.000002 -0.000232 0.004703 0.000570 0.008836 -0.042574 11 O 0.000000 0.000001 0.000310 0.006558 -0.065650 0.285562 12 H 0.000000 -0.000001 -0.000071 0.001017 -0.001717 -0.034827 13 H 0.000000 -0.000233 0.003833 -0.030937 0.341670 -0.046778 14 H -0.000116 -0.012893 -0.037136 0.347233 -0.043957 0.003856 15 H -0.044075 0.352783 -0.030592 0.001148 -0.000266 0.000027 16 H -0.037868 0.357115 -0.023170 -0.003062 0.000218 0.000004 17 N 0.093811 -0.053675 0.001818 -0.000035 0.000001 0.000000 18 H -0.019868 0.004241 -0.000059 0.000000 0.000000 0.000000 19 H -0.025088 -0.001504 0.000010 0.000001 0.000000 0.000000 20 H -0.017436 0.000605 -0.000219 -0.000007 0.000000 0.000000 21 C 0.181729 -0.027973 -0.001583 0.002076 -0.000025 0.000011 22 O -0.145839 0.000362 0.000100 0.000016 0.000000 0.000000 23 O -0.141927 0.009218 -0.003418 0.007393 -0.000669 0.000065 24 H 0.362088 -0.040943 -0.001958 0.000375 -0.000009 -0.000004 7 8 9 10 11 12 1 C 0.000213 -0.005076 0.000456 -0.000002 0.000000 0.000000 2 C 0.008335 -0.077475 -0.011180 -0.000232 0.000001 -0.000001 3 C -0.023040 0.551133 -0.050163 0.004703 0.000310 -0.000071 4 C -0.059377 -0.030203 0.007535 0.000570 0.006558 0.001017 5 C -0.071484 -0.068114 0.000539 0.008836 -0.065650 -0.001717 6 C 0.570549 -0.019293 0.005118 -0.042574 0.285562 -0.034827 7 C 4.967626 0.532794 -0.042130 0.341434 -0.052207 0.005367 8 C 0.532794 4.993846 0.355291 -0.040739 0.003557 -0.000119 9 H -0.042130 0.355291 0.601493 -0.008307 -0.000066 0.000007 10 H 0.341434 -0.040739 -0.008307 0.607388 -0.001936 -0.000326 11 O -0.052207 0.003557 -0.000066 -0.001936 8.259088 0.250787 12 H 0.005367 -0.000119 0.000007 -0.000326 0.250787 0.341141 13 H 0.006426 0.001282 0.000024 -0.000248 -0.007733 0.008467 14 H 0.000728 0.007911 -0.000233 0.000025 -0.000073 -0.000024 15 H -0.000043 -0.003242 0.003094 -0.000005 0.000000 0.000000 16 H -0.000184 0.004034 0.000051 0.000003 0.000000 0.000000 17 N 0.000001 0.000100 -0.000176 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000013 0.000000 0.000000 0.000000 19 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 20 H 0.000001 0.000055 0.000039 0.000000 0.000000 0.000000 21 C -0.000048 -0.001015 0.000197 0.000000 0.000000 0.000000 22 O 0.000000 -0.000011 0.000001 0.000000 0.000000 0.000000 23 O -0.000060 -0.001487 0.000010 0.000000 0.000000 0.000000 24 H -0.000197 0.004376 0.003176 0.000009 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000116 -0.044075 -0.037868 0.093811 -0.019868 2 C -0.000233 -0.012893 0.352783 0.357115 -0.053675 0.004241 3 C 0.003833 -0.037136 -0.030592 -0.023170 0.001818 -0.000059 4 C -0.030937 0.347233 0.001148 -0.003062 -0.000035 0.000000 5 C 0.341670 -0.043957 -0.000266 0.000218 0.000001 0.000000 6 C -0.046778 0.003856 0.000027 0.000004 0.000000 0.000000 7 C 0.006426 0.000728 -0.000043 -0.000184 0.000001 0.000000 8 C 0.001282 0.007911 -0.003242 0.004034 0.000100 0.000000 9 H 0.000024 -0.000233 0.003094 0.000051 -0.000176 0.000013 10 H -0.000248 0.000025 -0.000005 0.000003 0.000000 0.000000 11 O -0.007733 -0.000073 0.000000 0.000000 0.000000 0.000000 12 H 0.008467 -0.000024 0.000000 0.000000 0.000000 0.000000 13 H 0.595173 -0.007501 0.000005 -0.000015 0.000000 0.000000 14 H -0.007501 0.602960 0.000229 0.007026 -0.000013 0.000000 15 H 0.000005 0.000229 0.594599 -0.034503 -0.002572 -0.000034 16 H -0.000015 0.007026 -0.034503 0.560811 -0.000826 -0.000069 17 N 0.000000 -0.000013 -0.002572 -0.000826 6.898576 0.274619 18 H 0.000000 0.000000 -0.000034 -0.000069 0.274619 0.323341 19 H 0.000000 0.000000 -0.000477 0.003102 0.283554 -0.010643 20 H 0.000000 0.000000 0.004091 -0.000185 0.276469 -0.011251 21 C 0.000001 0.000272 0.003618 -0.003200 -0.019955 0.002507 22 O 0.000000 -0.000002 -0.000085 0.000277 0.001413 0.012261 23 O -0.000012 0.002261 0.000430 0.000983 0.002529 0.000170 24 H 0.000000 0.000017 -0.001889 0.004311 -0.030649 -0.001897 19 20 21 22 23 24 1 C -0.025088 -0.017436 0.181729 -0.145839 -0.141927 0.362088 2 C -0.001504 0.000605 -0.027973 0.000362 0.009218 -0.040943 3 C 0.000010 -0.000219 -0.001583 0.000100 -0.003418 -0.001958 4 C 0.000001 -0.000007 0.002076 0.000016 0.007393 0.000375 5 C 0.000000 0.000000 -0.000025 0.000000 -0.000669 -0.000009 6 C 0.000000 0.000000 0.000011 0.000000 0.000065 -0.000004 7 C 0.000000 0.000001 -0.000048 0.000000 -0.000060 -0.000197 8 C -0.000001 0.000055 -0.001015 -0.000011 -0.001487 0.004376 9 H 0.000000 0.000039 0.000197 0.000001 0.000010 0.003176 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000001 0.000000 -0.000012 0.000000 14 H 0.000000 0.000000 0.000272 -0.000002 0.002261 0.000017 15 H -0.000477 0.004091 0.003618 -0.000085 0.000430 -0.001889 16 H 0.003102 -0.000185 -0.003200 0.000277 0.000983 0.004311 17 N 0.283554 0.276469 -0.019955 0.001413 0.002529 -0.030649 18 H -0.010643 -0.011251 0.002507 0.012261 0.000170 -0.001897 19 H 0.325944 -0.012171 0.000892 0.006707 0.000108 0.003336 20 H -0.012171 0.335749 0.001813 0.000331 -0.000052 -0.001381 21 C 0.000892 0.001813 4.298155 0.545875 0.503089 -0.019777 22 O 0.006707 0.000331 0.545875 8.255303 -0.096225 0.000622 23 O 0.000108 -0.000052 0.503089 -0.096225 8.389363 0.001439 24 H 0.003336 -0.001381 -0.019777 0.000622 0.001439 0.510818 Mulliken charges: 1 1 C -0.087745 2 C -0.361458 3 C 0.223449 4 C -0.178877 5 C -0.224048 6 C 0.374746 7 C -0.184704 8 C -0.207605 9 H 0.135210 10 H 0.131402 11 O -0.678199 12 H 0.430300 13 H 0.136577 14 H 0.129430 15 H 0.157760 16 H 0.165146 17 N -0.724989 18 H 0.426668 19 H 0.426228 20 H 0.423547 21 C 0.533338 22 O -0.581105 23 O -0.673208 24 H 0.208136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120392 2 C -0.038552 3 C 0.223449 4 C -0.049446 5 C -0.087470 6 C 0.374746 7 C -0.053303 8 C -0.072395 11 O -0.247899 17 N 0.551454 21 C 0.533338 22 O -0.581105 23 O -0.673208 Electronic spatial extent (au): = 2891.4409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2366 Y= -11.5332 Z= 3.6280 Tot= 12.8112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3685 YY= -74.8285 ZZ= -71.8427 XY= -41.2747 XZ= 2.7391 YZ= 6.0357 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9781 YY= -7.4820 ZZ= -4.4961 XY= -41.2747 XZ= 2.7391 YZ= 6.0357 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.5300 YYY= -40.6792 ZZZ= -1.0740 XYY= -0.5041 XXY= -72.8759 XXZ= 44.6292 XZZ= 17.4066 YZZ= -3.0455 YYZ= 5.0516 XYZ= -0.1310 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2409.2538 YYYY= -526.6137 ZZZZ= -278.8196 XXXY= -550.3220 XXXZ= -18.5560 YYYX= -141.5639 YYYZ= 8.2705 ZZZX= 10.0808 ZZZY= 4.4361 XXYY= -464.0343 XXZZ= -488.8268 YYZZ= -129.9248 XXYZ= 46.2608 YYXZ= 18.1026 ZZXY= -18.0743 N-N= 7.837117000301D+02 E-N=-3.039319886584D+03 KE= 6.246426904992D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.003234735 0.019652232 0.007747556 2 6 -0.007244271 0.001174447 0.009142543 3 6 -0.055787950 -0.004459801 -0.023501986 4 6 -0.036501299 -0.053226816 0.011829439 5 6 0.017413051 -0.058578488 0.037040326 6 6 0.035545161 -0.005627976 0.017502723 7 6 0.048541213 0.064824151 -0.009687479 8 6 -0.021356031 0.049983838 -0.031484976 9 1 0.003578637 -0.006626963 0.004670964 10 1 -0.004415646 -0.007970126 0.001918339 11 8 0.010669941 0.005476195 0.001727004 12 1 0.001975168 0.000891204 0.000564823 13 1 -0.003170027 0.006065870 -0.004180027 14 1 0.006113961 0.008449100 -0.002499384 15 1 0.001433635 -0.006485552 -0.008305300 16 1 0.008263923 0.008090090 -0.004175660 17 7 -0.043801554 0.021324992 -0.019811459 18 1 0.001900882 -0.012824389 0.055504109 19 1 0.039415803 0.036843917 -0.017999022 20 1 0.013545392 -0.049163690 -0.021721298 21 6 0.068848369 -0.034005554 0.074831184 22 8 -0.042978756 -0.011076214 -0.059250758 23 8 -0.031282989 0.030867225 -0.024503155 24 1 -0.013941348 -0.003597694 0.004641495 ------------------------------------------------------------------- Cartesian Forces: Max 0.074831184 RMS 0.028555562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072696591 RMS 0.018726353 Search for a local minimum. Step number 1 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00432 0.00449 0.00534 Eigenvalues --- 0.01873 0.02217 0.02717 0.02823 0.02833 Eigenvalues --- 0.02836 0.02840 0.02841 0.02846 0.02850 Eigenvalues --- 0.03902 0.03961 0.04774 0.05252 0.05284 Eigenvalues --- 0.05331 0.05498 0.09472 0.12892 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.18250 0.21901 Eigenvalues --- 0.22000 0.22962 0.23999 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.28265 0.29498 0.29864 Eigenvalues --- 0.30603 0.31953 0.32033 0.32065 0.32067 Eigenvalues --- 0.32087 0.32109 0.33237 0.33282 0.33298 Eigenvalues --- 0.33316 0.49786 0.50417 0.52892 0.53211 Eigenvalues --- 0.56214 0.56255 0.56473 0.56770 0.64474 Eigenvalues --- 1.03214 RFO step: Lambda=-7.70512441D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.07137110 RMS(Int)= 0.00132731 Iteration 2 RMS(Cart)= 0.00178950 RMS(Int)= 0.00018826 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00018825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91562 0.00062 0.00000 0.00133 0.00133 2.91696 R2 2.88976 -0.00998 0.00000 -0.02082 -0.02082 2.86894 R3 2.88235 0.01502 0.00000 0.03101 0.03101 2.91337 R4 2.10930 -0.01327 0.00000 -0.02596 -0.02596 2.08334 R5 2.86777 0.00390 0.00000 0.00790 0.00790 2.87567 R6 2.10725 -0.00892 0.00000 -0.01739 -0.01739 2.08985 R7 2.10721 -0.01209 0.00000 -0.02359 -0.02359 2.08362 R8 2.54141 0.06021 0.00000 0.07303 0.07303 2.61443 R9 2.54127 0.06222 0.00000 0.07550 0.07550 2.61677 R10 2.53667 0.05651 0.00000 0.06806 0.06806 2.60472 R11 2.08532 -0.01067 0.00000 -0.02020 -0.02020 2.06512 R12 2.53973 0.06409 0.00000 0.07778 0.07778 2.61752 R13 2.08637 -0.00800 0.00000 -0.01515 -0.01515 2.07122 R14 2.53895 0.05843 0.00000 0.07087 0.07087 2.60983 R15 2.57055 0.01260 0.00000 0.01613 0.01613 2.58667 R16 2.53530 0.05915 0.00000 0.07115 0.07115 2.60645 R17 2.08558 -0.00923 0.00000 -0.01747 -0.01747 2.06812 R18 2.08501 -0.00882 0.00000 -0.01669 -0.01669 2.06832 R19 1.83457 -0.00023 0.00000 -0.00029 -0.00029 1.83428 R20 2.10685 -0.05667 0.00000 -0.11050 -0.11050 1.99635 R21 2.10784 -0.05680 0.00000 -0.11091 -0.11091 1.99694 R22 2.10644 -0.05543 0.00000 -0.10802 -0.10802 1.99843 R23 2.27379 0.07270 0.00000 0.05086 0.05086 2.32464 R24 2.47566 -0.04971 0.00000 -0.05344 -0.05344 2.42222 A1 1.87313 0.00586 0.00000 0.01514 0.01564 1.88877 A2 1.98538 0.00917 0.00000 0.03512 0.03518 2.02056 A3 1.92757 -0.00380 0.00000 -0.00492 -0.00525 1.92231 A4 1.92628 -0.01415 0.00000 -0.04705 -0.04724 1.87904 A5 1.87662 -0.00180 0.00000 -0.01938 -0.01941 1.85721 A6 1.87242 0.00391 0.00000 0.01732 0.01640 1.88882 A7 1.97272 0.01111 0.00000 0.02972 0.02979 2.00251 A8 1.93735 -0.00806 0.00000 -0.02912 -0.02919 1.90816 A9 1.90740 -0.00207 0.00000 -0.00406 -0.00416 1.90324 A10 1.85391 0.00005 0.00000 0.00519 0.00545 1.85937 A11 1.94180 -0.00434 0.00000 -0.00944 -0.00948 1.93232 A12 1.84618 0.00266 0.00000 0.00577 0.00562 1.85180 A13 2.12668 -0.00011 0.00000 -0.00016 -0.00016 2.12652 A14 2.10234 -0.00018 0.00000 -0.00032 -0.00033 2.10201 A15 2.05409 0.00028 0.00000 0.00038 0.00036 2.05445 A16 2.11182 0.00082 0.00000 0.00200 0.00199 2.11381 A17 2.09305 -0.00089 0.00000 -0.00258 -0.00258 2.09047 A18 2.07832 0.00008 0.00000 0.00059 0.00059 2.07890 A19 2.11911 -0.00410 0.00000 -0.01028 -0.01027 2.10884 A20 2.08554 0.00142 0.00000 0.00310 0.00309 2.08864 A21 2.07852 0.00268 0.00000 0.00719 0.00719 2.08571 A22 2.04957 0.00665 0.00000 0.01656 0.01657 2.06615 A23 2.11419 0.00749 0.00000 0.01738 0.01737 2.13155 A24 2.11943 -0.01414 0.00000 -0.03394 -0.03395 2.08548 A25 2.11818 -0.00592 0.00000 -0.01476 -0.01476 2.10343 A26 2.08132 0.00162 0.00000 0.00299 0.00299 2.08431 A27 2.08366 0.00430 0.00000 0.01176 0.01176 2.09542 A28 2.11359 0.00227 0.00000 0.00609 0.00609 2.11967 A29 2.09183 -0.00023 0.00000 -0.00008 -0.00008 2.09175 A30 2.07775 -0.00204 0.00000 -0.00601 -0.00600 2.07175 A31 1.87997 0.00407 0.00000 0.01333 0.01333 1.89331 A32 1.95401 -0.00217 0.00000 -0.00835 -0.00839 1.94562 A33 1.93822 0.00098 0.00000 0.00094 0.00089 1.93910 A34 1.95509 0.00160 0.00000 0.00874 0.00872 1.96381 A35 1.88428 -0.00249 0.00000 -0.01464 -0.01471 1.86957 A36 1.85568 0.00231 0.00000 0.01175 0.01176 1.86744 A37 1.87204 -0.00026 0.00000 0.00152 0.00149 1.87353 A38 2.08553 -0.01629 0.00000 -0.03773 -0.03840 2.04712 A39 1.98928 0.00250 0.00000 0.00686 0.00619 1.99547 A40 2.20674 0.01415 0.00000 0.03450 0.03383 2.24057 D1 -2.82180 -0.00184 0.00000 0.00549 0.00568 -2.81612 D2 -0.74084 0.00009 0.00000 0.01184 0.01179 -0.72905 D3 1.28881 -0.00259 0.00000 -0.00046 -0.00033 1.28848 D4 1.32538 0.00597 0.00000 0.03160 0.03155 1.35693 D5 -2.87684 0.00791 0.00000 0.03796 0.03766 -2.83918 D6 -0.84719 0.00523 0.00000 0.02566 0.02554 -0.82165 D7 -0.78107 -0.00267 0.00000 -0.01161 -0.01143 -0.79250 D8 1.29989 -0.00073 0.00000 -0.00525 -0.00532 1.29457 D9 -2.95365 -0.00341 0.00000 -0.01755 -0.01744 -2.97109 D10 3.03368 -0.00022 0.00000 0.00698 0.00695 3.04063 D11 -1.14185 -0.00421 0.00000 -0.01682 -0.01681 -1.15867 D12 0.95091 -0.00278 0.00000 -0.00833 -0.00832 0.94259 D13 -1.07721 0.00609 0.00000 0.03082 0.03049 -1.04672 D14 1.03045 0.00210 0.00000 0.00702 0.00672 1.03717 D15 3.12321 0.00353 0.00000 0.01551 0.01522 3.13842 D16 0.95981 0.00208 0.00000 0.01497 0.01526 0.97507 D17 3.06747 -0.00191 0.00000 -0.00883 -0.00851 3.05896 D18 -1.12295 -0.00048 0.00000 -0.00033 -0.00001 -1.12297 D19 2.39644 0.00231 0.00000 0.01656 0.01610 2.41253 D20 -0.68764 -0.00451 0.00000 -0.04834 -0.04880 -0.73644 D21 0.29000 -0.00127 0.00000 0.00708 0.00717 0.29717 D22 -2.79408 -0.00809 0.00000 -0.05782 -0.05773 -2.85181 D23 -1.74962 0.00624 0.00000 0.04554 0.04591 -1.70371 D24 1.44948 -0.00058 0.00000 -0.01936 -0.01899 1.43049 D25 -1.98857 -0.00253 0.00000 -0.01399 -0.01391 -2.00248 D26 1.16633 -0.00143 0.00000 -0.00511 -0.00503 1.16130 D27 2.16610 0.00071 0.00000 0.00065 0.00056 2.16666 D28 -0.96219 0.00181 0.00000 0.00953 0.00944 -0.95275 D29 0.16512 -0.00030 0.00000 -0.00439 -0.00438 0.16074 D30 -2.96317 0.00080 0.00000 0.00450 0.00450 -2.95867 D31 -3.13269 0.00095 0.00000 0.00738 0.00739 -3.12530 D32 0.00646 0.00108 0.00000 0.00844 0.00845 0.01491 D33 -0.00405 -0.00012 0.00000 -0.00128 -0.00126 -0.00531 D34 3.13510 0.00001 0.00000 -0.00021 -0.00020 3.13490 D35 3.13356 -0.00064 0.00000 -0.00516 -0.00515 3.12841 D36 -0.00182 -0.00066 0.00000 -0.00537 -0.00537 -0.00719 D37 0.00473 0.00041 0.00000 0.00336 0.00337 0.00811 D38 -3.13065 0.00039 0.00000 0.00315 0.00315 -3.12750 D39 0.00398 -0.00032 0.00000 -0.00212 -0.00211 0.00187 D40 3.13982 0.00000 0.00000 0.00019 0.00019 3.14002 D41 -3.13520 -0.00045 0.00000 -0.00317 -0.00316 -3.13835 D42 0.00065 -0.00013 0.00000 -0.00086 -0.00086 -0.00021 D43 -0.00428 0.00043 0.00000 0.00330 0.00331 -0.00098 D44 3.13578 0.00027 0.00000 0.00204 0.00202 3.13780 D45 -3.14015 0.00012 0.00000 0.00101 0.00102 -3.13912 D46 -0.00009 -0.00004 0.00000 -0.00025 -0.00026 -0.00035 D47 0.00496 -0.00016 0.00000 -0.00124 -0.00125 0.00371 D48 3.14031 -0.00027 0.00000 -0.00218 -0.00218 3.13813 D49 -3.13510 -0.00001 0.00000 -0.00002 -0.00004 -3.13514 D50 0.00025 -0.00013 0.00000 -0.00096 -0.00097 -0.00072 D51 0.02230 -0.00001 0.00000 -0.00001 -0.00001 0.02229 D52 -3.12089 -0.00016 0.00000 -0.00127 -0.00127 -3.12215 D53 -0.00536 -0.00026 0.00000 -0.00210 -0.00211 -0.00747 D54 3.13007 -0.00023 0.00000 -0.00187 -0.00187 3.12820 D55 -3.14070 -0.00014 0.00000 -0.00113 -0.00114 3.14135 D56 -0.00527 -0.00011 0.00000 -0.00090 -0.00090 -0.00617 Item Value Threshold Converged? Maximum Force 0.072697 0.000450 NO RMS Force 0.018726 0.000300 NO Maximum Displacement 0.334301 0.001800 NO RMS Displacement 0.071455 0.001200 NO Predicted change in Energy=-4.061611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029935 -0.011976 -0.015487 2 6 0 0.002348 -0.009724 1.527760 3 6 0 1.397479 -0.008453 2.135456 4 6 0 1.870549 -1.074732 2.879312 5 6 0 3.129941 -1.049692 3.438940 6 6 0 3.958511 0.047887 3.273483 7 6 0 3.492560 1.116465 2.532968 8 6 0 2.230124 1.086743 1.978194 9 1 0 1.886146 1.955076 1.407557 10 1 0 4.131810 1.993851 2.394165 11 8 0 5.211894 0.102908 3.820879 12 1 0 5.380529 -0.731145 4.287888 13 1 0 3.480284 -1.906956 4.025170 14 1 0 1.239089 -1.953794 3.030157 15 1 0 -0.505288 0.898228 1.903189 16 1 0 -0.584928 -0.864928 1.901212 17 7 0 -1.406057 0.448102 -0.462127 18 1 0 -1.454717 0.560141 -1.511463 19 1 0 -2.148581 -0.252570 -0.189360 20 1 0 -1.679341 1.377939 -0.038962 21 6 0 0.251021 -1.369619 -0.689778 22 8 0 -0.448326 -1.675775 -1.654374 23 8 0 1.209848 -2.034465 -0.159120 24 1 0 0.688428 0.724717 -0.411271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543587 0.000000 3 C 2.581488 1.521738 0.000000 4 C 3.622313 2.539903 1.383499 0.000000 5 C 4.795283 3.809984 2.405135 1.378361 0.000000 6 C 5.169972 4.324592 2.803064 2.403171 1.385130 7 C 4.491768 3.802673 2.410979 2.748131 2.375819 8 C 3.207774 2.523513 1.384732 2.369237 2.740038 9 H 3.092850 2.724625 2.150367 3.368389 3.834341 10 H 5.210555 4.670912 3.398928 3.842508 3.370230 11 O 6.496744 5.693018 4.171668 3.665785 2.410165 12 H 6.950494 6.087987 4.584750 3.797644 2.426383 13 H 5.677984 4.683223 3.393142 2.144023 1.096041 14 H 3.828450 2.750661 2.147075 1.092815 2.135374 15 H 2.176178 1.105901 2.120505 3.238825 4.400888 16 H 2.170087 1.102603 2.172178 2.651427 4.024798 17 N 1.518180 2.480496 3.849116 4.921421 6.167413 18 H 2.143657 3.418284 4.664583 5.745355 6.936652 19 H 2.139340 2.762964 4.247223 5.123095 6.454669 20 H 2.157071 2.684829 4.014598 5.208995 6.412362 21 C 1.541687 2.613164 3.339025 3.930424 5.043495 22 O 2.372600 3.620057 4.533186 5.127645 6.256023 23 O 2.376584 2.898826 3.066759 3.254179 4.195542 24 H 1.102456 2.184022 2.743376 3.932349 4.892202 6 7 8 9 10 6 C 0.000000 7 C 1.381062 0.000000 8 C 2.396731 1.379276 0.000000 9 H 3.378424 2.133163 1.094509 0.000000 10 H 2.142430 1.094400 2.147623 2.453141 0.000000 11 O 1.368809 2.375315 3.640655 4.507244 2.603413 12 H 1.912601 3.171409 4.308649 5.265244 3.545573 13 H 2.148289 3.371631 3.836046 4.930361 4.277962 14 H 3.385438 3.840810 3.366548 4.281446 4.935202 15 H 4.746187 4.053028 2.742926 2.661116 4.790002 16 H 4.833136 4.577220 3.426291 3.781841 5.537439 17 N 6.549316 5.780463 4.425476 4.074959 6.419946 18 H 7.243007 6.414239 5.102261 4.650579 6.965539 19 H 7.026957 6.411536 5.066074 4.868559 7.152923 20 H 6.672833 5.782020 4.408813 3.890784 6.330002 21 C 5.609121 5.203295 4.131420 4.257469 5.990338 22 O 6.831911 6.392263 5.291612 5.292284 7.129829 23 O 4.865604 4.731434 3.918037 4.339158 5.593250 24 H 4.972822 4.084748 2.866606 2.501289 4.619312 11 12 13 14 15 11 O 0.000000 12 H 0.970660 0.000000 13 H 2.660783 2.249997 0.000000 14 H 4.542956 4.497586 2.452590 0.000000 15 H 6.082453 6.556256 5.315698 3.528022 0.000000 16 H 6.182635 6.426570 4.703506 2.405658 1.764954 17 N 7.890537 8.367258 7.039777 4.996194 2.570743 18 H 8.549072 9.056516 7.816336 5.848314 3.560276 19 H 8.389575 8.772815 7.223806 4.973507 2.898881 20 H 8.000825 8.544684 7.343666 5.388615 2.319585 21 C 6.864737 7.176117 5.740000 3.893001 3.526841 22 O 8.073426 8.377252 6.909750 4.986933 4.391468 23 O 6.035323 6.234509 4.762292 3.190432 3.974355 24 H 6.225712 6.798341 5.865337 4.395576 2.609941 16 17 18 19 20 16 H 0.000000 17 N 2.825539 0.000000 18 H 3.799171 1.056422 0.000000 19 H 2.681508 1.056733 1.699971 0.000000 20 H 3.161086 1.057521 1.699267 1.703339 0.000000 21 C 2.768890 2.470191 2.703458 2.693753 3.420371 22 O 3.649428 2.617166 2.456129 2.657564 3.667442 23 O 2.972205 3.619103 3.957362 3.801987 4.472846 24 H 3.081556 2.113284 2.414659 3.008813 2.484279 21 22 23 24 21 C 0.000000 22 O 1.230148 0.000000 23 O 1.281782 2.261412 0.000000 24 H 2.157576 2.932555 2.819316 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032838 -0.525702 -0.189208 2 6 0 0.990568 -0.779973 0.920602 3 6 0 -0.446170 -0.467290 0.528557 4 6 0 -1.163207 0.549242 1.134023 5 6 0 -2.470250 0.807190 0.780499 6 6 0 -3.104736 0.052170 -0.192105 7 6 0 -2.395457 -0.964960 -0.800137 8 6 0 -1.088808 -1.220244 -0.439721 9 1 0 -0.558694 -2.041689 -0.931814 10 1 0 -2.881194 -1.574303 -1.568559 11 8 0 -4.402760 0.282242 -0.560670 12 1 0 -4.738357 1.036669 -0.050382 13 1 0 -3.016672 1.617498 1.276615 14 1 0 -0.691001 1.160445 1.907132 15 1 0 1.013443 -1.848033 1.206508 16 1 0 1.280333 -0.215734 1.822491 17 7 0 3.295196 -1.293276 0.160294 18 1 0 4.010420 -1.235020 -0.615005 19 1 0 3.748537 -0.903476 1.031628 20 1 0 3.110041 -2.319945 0.333555 21 6 0 2.428053 0.947611 -0.412709 22 8 0 3.619400 1.189742 -0.600674 23 8 0 1.444038 1.768508 -0.384314 24 1 0 1.674367 -0.935681 -1.147762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9144923 0.3907017 0.3609542 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.3496622333 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 3.87D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.011133 0.002071 0.006529 Ang= 1.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10830000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 5.70D-15 for 1479 1354. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1701. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-12 for 1612 831. Error on total polarization charges = 0.00594 SCF Done: E(RB3LYP) = -630.001447339 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001835315 0.008143646 0.004772830 2 6 -0.001858585 0.001194118 0.005314528 3 6 -0.016287213 -0.002485358 -0.009838740 4 6 -0.011177173 -0.014010827 0.002570495 5 6 0.007482424 -0.017833253 0.013295793 6 6 0.007061217 -0.005036716 0.005245199 7 6 0.015520924 0.022076683 -0.003631809 8 6 -0.005574908 0.014058804 -0.008732144 9 1 0.001538461 -0.003126012 0.002134258 10 1 -0.002321818 -0.004198065 0.001068962 11 8 0.000625337 0.002671677 -0.001327122 12 1 0.000720512 0.000017626 0.000432387 13 1 -0.001512315 0.003486024 -0.002340813 14 1 0.002536407 0.003120514 -0.001317839 15 1 -0.000193420 -0.002892988 -0.004004618 16 1 0.003846781 0.002499817 -0.001209967 17 7 -0.022591213 0.015517042 -0.007315147 18 1 0.002130043 -0.008833553 0.023103358 19 1 0.017346907 0.014700160 -0.008473313 20 1 0.006257284 -0.020707833 -0.008650338 21 6 0.044561659 -0.023493686 0.035032588 22 8 -0.022397173 -0.001872053 -0.025523836 23 8 -0.021568868 0.017898082 -0.012342725 24 1 -0.005980583 -0.000893849 0.001738010 ------------------------------------------------------------------- Cartesian Forces: Max 0.044561659 RMS 0.012421392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033213829 RMS 0.006989210 Search for a local minimum. Step number 2 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.05D-02 DEPred=-4.06D-02 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.7017D-01 Trust test= 9.98D-01 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00432 0.00443 0.00534 Eigenvalues --- 0.01876 0.02217 0.02719 0.02823 0.02833 Eigenvalues --- 0.02836 0.02840 0.02841 0.02846 0.02850 Eigenvalues --- 0.03759 0.03867 0.04670 0.05229 0.05286 Eigenvalues --- 0.05359 0.05777 0.09684 0.13044 0.15942 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16155 0.18341 0.21998 Eigenvalues --- 0.22087 0.22918 0.23887 0.24629 0.24996 Eigenvalues --- 0.25000 0.25046 0.28194 0.29449 0.29590 Eigenvalues --- 0.30293 0.31222 0.31958 0.32055 0.32066 Eigenvalues --- 0.32078 0.32101 0.33224 0.33268 0.33305 Eigenvalues --- 0.33312 0.50146 0.50628 0.52910 0.53210 Eigenvalues --- 0.56213 0.56348 0.56591 0.58278 0.65594 Eigenvalues --- 1.00534 RFO step: Lambda=-5.04296689D-03 EMin= 2.29936965D-03 Quartic linear search produced a step of 0.56863. Iteration 1 RMS(Cart)= 0.05773381 RMS(Int)= 0.00293136 Iteration 2 RMS(Cart)= 0.00298311 RMS(Int)= 0.00059730 Iteration 3 RMS(Cart)= 0.00001230 RMS(Int)= 0.00059719 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91696 -0.00233 0.00076 -0.01380 -0.01304 2.90391 R2 2.86894 -0.00225 -0.01184 0.00498 -0.00686 2.86208 R3 2.91337 0.00792 0.01764 0.01602 0.03366 2.94702 R4 2.08334 -0.00512 -0.01476 -0.00419 -0.01895 2.06439 R5 2.87567 -0.00225 0.00449 -0.01762 -0.01313 2.86253 R6 2.08985 -0.00365 -0.00989 -0.00380 -0.01370 2.07616 R7 2.08362 -0.00440 -0.01341 -0.00253 -0.01594 2.06768 R8 2.61443 0.01576 0.04152 -0.00951 0.03200 2.64644 R9 2.61677 0.01672 0.04293 -0.00859 0.03433 2.65110 R10 2.60472 0.01541 0.03870 -0.00715 0.03155 2.63627 R11 2.06512 -0.00416 -0.01148 -0.00343 -0.01491 2.05021 R12 2.61752 0.01532 0.04423 -0.01409 0.03015 2.64767 R13 2.07122 -0.00446 -0.00862 -0.00883 -0.01745 2.05377 R14 2.60983 0.01641 0.04030 -0.00607 0.03425 2.64408 R15 2.58667 0.00098 0.00917 -0.00891 0.00026 2.58694 R16 2.60645 0.01499 0.04046 -0.01051 0.02995 2.63640 R17 2.06812 -0.00486 -0.00993 -0.00884 -0.01877 2.04934 R18 2.06832 -0.00408 -0.00949 -0.00581 -0.01530 2.05302 R19 1.83428 0.00032 -0.00016 0.00115 0.00099 1.83527 R20 1.99635 -0.02398 -0.06283 -0.02808 -0.09091 1.90544 R21 1.99694 -0.02413 -0.06307 -0.02860 -0.09166 1.90527 R22 1.99843 -0.02328 -0.06142 -0.02659 -0.08801 1.91041 R23 2.32464 0.03321 0.02892 0.01531 0.04423 2.36888 R24 2.42222 -0.03053 -0.03039 -0.03549 -0.06587 2.35634 A1 1.88877 0.00381 0.00889 0.01720 0.02653 1.91530 A2 2.02056 0.00150 0.02000 -0.01076 0.00940 2.02996 A3 1.92231 -0.00089 -0.00299 0.00844 0.00540 1.92771 A4 1.87904 -0.00473 -0.02686 -0.00015 -0.02733 1.85171 A5 1.85721 -0.00190 -0.01104 -0.01939 -0.03052 1.82669 A6 1.88882 0.00180 0.00933 0.00329 0.01145 1.90027 A7 2.00251 0.00015 0.01694 -0.02689 -0.01007 1.99244 A8 1.90816 -0.00259 -0.01660 0.00341 -0.01319 1.89497 A9 1.90324 0.00067 -0.00236 0.00016 -0.00256 1.90068 A10 1.85937 0.00255 0.00310 0.03353 0.03687 1.89624 A11 1.93232 -0.00132 -0.00539 -0.01506 -0.02063 1.91170 A12 1.85180 0.00057 0.00320 0.00844 0.01166 1.86346 A13 2.12652 -0.00154 -0.00009 -0.00942 -0.00952 2.11699 A14 2.10201 0.00089 -0.00019 0.00566 0.00547 2.10748 A15 2.05445 0.00064 0.00021 0.00367 0.00383 2.05828 A16 2.11381 0.00065 0.00113 0.00295 0.00406 2.11787 A17 2.09047 -0.00054 -0.00147 -0.00205 -0.00351 2.08696 A18 2.07890 -0.00011 0.00033 -0.00090 -0.00056 2.07835 A19 2.10884 -0.00295 -0.00584 -0.01115 -0.01699 2.09184 A20 2.08864 0.00140 0.00176 0.00680 0.00854 2.09718 A21 2.08571 0.00155 0.00409 0.00437 0.00845 2.09415 A22 2.06615 0.00425 0.00942 0.01332 0.02277 2.08892 A23 2.13155 0.00242 0.00988 -0.00008 0.00978 2.14133 A24 2.08548 -0.00667 -0.01930 -0.01324 -0.03255 2.05293 A25 2.10343 -0.00290 -0.00839 -0.00642 -0.01479 2.08863 A26 2.08431 0.00067 0.00170 -0.00006 0.00163 2.08594 A27 2.09542 0.00223 0.00669 0.00649 0.01316 2.10859 A28 2.11967 0.00032 0.00346 -0.00234 0.00111 2.12079 A29 2.09175 0.00013 -0.00005 0.00111 0.00107 2.09282 A30 2.07175 -0.00045 -0.00341 0.00122 -0.00219 2.06956 A31 1.89331 0.00141 0.00758 0.00092 0.00850 1.90181 A32 1.94562 -0.00415 -0.00477 -0.03895 -0.04435 1.90128 A33 1.93910 -0.00017 0.00050 -0.01191 -0.01227 1.92683 A34 1.96381 0.00115 0.00496 0.01968 0.02476 1.98857 A35 1.86957 -0.00071 -0.00837 -0.02503 -0.03514 1.83443 A36 1.86744 0.00334 0.00669 0.03834 0.04537 1.91280 A37 1.87353 0.00072 0.00085 0.01936 0.02009 1.89362 A38 2.04712 -0.00982 -0.02184 -0.02755 -0.05267 1.99445 A39 1.99547 0.00263 0.00352 0.01188 0.01212 2.00758 A40 2.24057 0.00719 0.01923 0.01692 0.03284 2.27340 D1 -2.81612 -0.00112 0.00323 -0.01949 -0.01611 -2.83224 D2 -0.72905 0.00036 0.00670 0.00825 0.01492 -0.71412 D3 1.28848 -0.00001 -0.00019 0.02030 0.02018 1.30866 D4 1.35693 0.00111 0.01794 -0.02512 -0.00729 1.34965 D5 -2.83918 0.00260 0.02141 0.00261 0.02375 -2.81543 D6 -0.82165 0.00222 0.01452 0.01466 0.02900 -0.79265 D7 -0.79250 -0.00171 -0.00650 -0.02832 -0.03462 -0.82712 D8 1.29457 -0.00023 -0.00303 -0.00059 -0.00358 1.29099 D9 -2.97109 -0.00060 -0.00992 0.01146 0.00168 -2.96941 D10 3.04063 0.00206 0.00395 0.11825 0.12160 -3.12095 D11 -1.15867 -0.00170 -0.00956 0.05276 0.04362 -1.11504 D12 0.94259 -0.00010 -0.00473 0.08279 0.07815 1.02074 D13 -1.04672 0.00330 0.01734 0.11579 0.13210 -0.91462 D14 1.03717 -0.00046 0.00382 0.05030 0.05412 1.09129 D15 3.13842 0.00114 0.00865 0.08033 0.08864 -3.05612 D16 0.97507 0.00217 0.00868 0.10989 0.11848 1.09355 D17 3.05896 -0.00160 -0.00484 0.04440 0.04050 3.09947 D18 -1.12297 0.00001 -0.00001 0.07443 0.07503 -1.04794 D19 2.41253 0.00049 0.00915 -0.10769 -0.09878 2.31375 D20 -0.73644 -0.00083 -0.02775 0.05641 0.02813 -0.70832 D21 0.29717 -0.00186 0.00408 -0.12269 -0.11847 0.17870 D22 -2.85181 -0.00318 -0.03283 0.04141 0.00844 -2.84336 D23 -1.70371 0.00185 0.02611 -0.10165 -0.07501 -1.77873 D24 1.43049 0.00053 -0.01080 0.06245 0.05190 1.48239 D25 -2.00248 -0.00047 -0.00791 0.04761 0.03965 -1.96282 D26 1.16130 -0.00003 -0.00286 0.05278 0.04983 1.21113 D27 2.16666 0.00089 0.00032 0.03604 0.03629 2.20295 D28 -0.95275 0.00133 0.00537 0.04121 0.04647 -0.90628 D29 0.16074 -0.00053 -0.00249 0.01504 0.01272 0.17346 D30 -2.95867 -0.00009 0.00256 0.02020 0.02290 -2.93577 D31 -3.12530 0.00049 0.00420 0.00958 0.01379 -3.11152 D32 0.01491 0.00064 0.00481 0.01420 0.01900 0.03392 D33 -0.00531 0.00007 -0.00072 0.00458 0.00391 -0.00140 D34 3.13490 0.00021 -0.00011 0.00920 0.00913 -3.13915 D35 3.12841 -0.00036 -0.00293 -0.00722 -0.01017 3.11824 D36 -0.00719 -0.00034 -0.00305 -0.00573 -0.00882 -0.01602 D37 0.00811 0.00009 0.00192 -0.00210 -0.00015 0.00795 D38 -3.12750 0.00011 0.00179 -0.00061 0.00119 -3.12631 D39 0.00187 -0.00024 -0.00120 -0.00588 -0.00704 -0.00517 D40 3.14002 -0.00001 0.00011 -0.00009 0.00004 3.14005 D41 -3.13835 -0.00038 -0.00179 -0.01047 -0.01223 3.13260 D42 -0.00021 -0.00015 -0.00049 -0.00468 -0.00515 -0.00536 D43 -0.00098 0.00024 0.00188 0.00442 0.00631 0.00533 D44 3.13780 0.00019 0.00115 0.00485 0.00598 -3.13941 D45 -3.13912 0.00001 0.00058 -0.00137 -0.00076 -3.13988 D46 -0.00035 -0.00004 -0.00015 -0.00094 -0.00109 -0.00144 D47 0.00371 -0.00009 -0.00071 -0.00193 -0.00266 0.00105 D48 3.13813 -0.00012 -0.00124 -0.00153 -0.00280 3.13533 D49 -3.13514 -0.00006 -0.00002 -0.00237 -0.00241 -3.13755 D50 -0.00072 -0.00009 -0.00055 -0.00198 -0.00255 -0.00327 D51 0.02229 -0.00006 -0.00001 -0.00314 -0.00314 0.01915 D52 -3.12215 -0.00009 -0.00072 -0.00266 -0.00338 -3.12553 D53 -0.00747 -0.00006 -0.00120 0.00087 -0.00037 -0.00784 D54 3.12820 -0.00009 -0.00106 -0.00061 -0.00169 3.12651 D55 3.14135 -0.00003 -0.00065 0.00050 -0.00018 3.14116 D56 -0.00617 -0.00006 -0.00051 -0.00098 -0.00150 -0.00767 Item Value Threshold Converged? Maximum Force 0.033214 0.000450 NO RMS Force 0.006989 0.000300 NO Maximum Displacement 0.288228 0.001800 NO RMS Displacement 0.057489 0.001200 NO Predicted change in Energy=-8.813613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032491 0.000194 0.001179 2 6 0 -0.002413 0.017567 1.537472 3 6 0 1.391506 0.010579 2.130367 4 6 0 1.871044 -1.091932 2.848508 5 6 0 3.141300 -1.085583 3.425215 6 6 0 3.965488 0.038688 3.284605 7 6 0 3.504897 1.150670 2.571113 8 6 0 2.228785 1.129524 2.007675 9 1 0 1.883688 2.007938 1.469545 10 1 0 4.142879 2.021651 2.468965 11 8 0 5.221947 0.106419 3.823810 12 1 0 5.417373 -0.731114 4.274966 13 1 0 3.493526 -1.951356 3.979768 14 1 0 1.246598 -1.972346 2.958035 15 1 0 -0.528582 0.916213 1.887647 16 1 0 -0.563880 -0.843330 1.912723 17 7 0 -1.395763 0.442119 -0.488772 18 1 0 -1.408310 0.407618 -1.496419 19 1 0 -2.104057 -0.212347 -0.194633 20 1 0 -1.663732 1.365968 -0.177791 21 6 0 0.247047 -1.374492 -0.680090 22 8 0 -0.568691 -1.677877 -1.582270 23 8 0 1.154936 -2.048659 -0.154681 24 1 0 0.660297 0.742116 -0.402548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536685 0.000000 3 C 2.561507 1.514788 0.000000 4 C 3.594923 2.541584 1.400434 0.000000 5 C 4.793316 3.829288 2.437208 1.395056 0.000000 6 C 5.173606 4.335569 2.821070 2.419747 1.401086 7 C 4.521202 3.827996 2.441410 2.788491 2.421264 8 C 3.227194 2.536885 1.402899 2.402050 2.783667 9 H 3.139885 2.742912 2.160641 3.392771 3.869897 10 H 5.254519 4.697603 3.424779 3.872943 3.401835 11 O 6.498685 5.703435 4.189178 3.689960 2.430811 12 H 6.964272 6.117882 4.621366 3.839455 2.455246 13 H 5.663083 4.697132 3.418766 2.156572 1.086809 14 H 3.777562 2.745502 2.153608 1.084924 2.143479 15 H 2.154985 1.098654 2.136779 3.273241 4.454137 16 H 2.155901 1.094167 2.144776 2.620373 4.009324 17 N 1.514550 2.495462 3.849024 4.915566 6.183697 18 H 2.074047 3.366479 4.598933 5.646345 6.866664 19 H 2.091627 2.733122 4.204079 5.082894 6.432698 20 H 2.135021 2.742315 4.061914 5.262547 6.486916 21 C 1.559497 2.630140 3.335697 3.894639 5.031272 22 O 2.368701 3.595551 4.525144 5.091900 6.260172 23 O 2.373199 2.910692 3.085105 3.232226 4.205807 24 H 1.092428 2.174358 2.735958 3.924157 4.914023 6 7 8 9 10 6 C 0.000000 7 C 1.399185 0.000000 8 C 2.415907 1.395123 0.000000 9 H 3.392090 2.139317 1.086411 0.000000 10 H 2.151483 1.084465 2.161581 2.470419 0.000000 11 O 1.368948 2.368116 3.647479 4.505808 2.582267 12 H 1.918693 3.178332 4.332398 5.278231 3.530395 13 H 2.160156 3.406905 3.870469 4.956692 4.299880 14 H 3.397539 3.873352 3.389612 4.296993 4.957787 15 H 4.787297 4.097688 2.768210 2.680620 4.835543 16 H 4.814062 4.578696 3.420547 3.783745 5.538150 17 N 6.568420 5.820774 4.454450 4.128147 6.474542 18 H 7.202222 6.421568 5.101793 4.711181 7.010355 19 H 7.000535 6.400588 5.042252 4.858113 7.149106 20 H 6.740769 5.858117 4.470331 3.963588 6.414980 21 C 5.616287 5.249795 4.173903 4.329013 6.052094 22 O 6.869632 6.468801 5.347437 5.377078 7.231729 23 O 4.907638 4.815389 3.991213 4.430030 5.690232 24 H 5.001419 4.135374 2.901623 2.569771 4.691606 11 12 13 14 15 11 O 0.000000 12 H 0.971182 0.000000 13 H 2.691877 2.297242 0.000000 14 H 4.568833 4.546464 2.468413 0.000000 15 H 6.121526 6.615691 5.364445 3.555386 0.000000 16 H 6.166853 6.431809 4.686463 2.375960 1.760075 17 N 7.906020 8.395743 7.042848 4.969124 2.573739 18 H 8.506225 9.010857 7.718897 5.705692 3.533340 19 H 8.361808 8.764607 7.196020 4.925829 2.844584 20 H 8.062992 8.623621 7.408592 5.426579 2.399349 21 C 6.872251 7.190187 5.708473 3.820011 3.527350 22 O 8.120401 8.428318 6.892943 4.898607 4.332578 23 O 6.083858 6.286976 4.751014 3.115000 3.974393 24 H 6.250988 6.832226 5.872534 4.359537 2.586259 16 17 18 19 20 16 H 0.000000 17 N 2.848084 0.000000 18 H 3.728294 1.008315 0.000000 19 H 2.685374 1.008228 1.600958 0.000000 20 H 3.234334 1.010947 1.649986 1.638673 0.000000 21 C 2.768107 2.456726 2.565641 2.667197 3.378387 22 O 3.593253 2.524711 2.249804 2.535875 3.526566 23 O 2.946406 3.580734 3.795232 3.740945 4.427764 24 H 3.061491 2.079620 2.363807 2.931874 2.416778 21 22 23 24 21 C 0.000000 22 O 1.253555 0.000000 23 O 1.246923 2.268563 0.000000 24 H 2.174358 2.959480 2.845089 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017743 -0.543894 -0.182079 2 6 0 0.987158 -0.765112 0.936115 3 6 0 -0.440326 -0.457537 0.533290 4 6 0 -1.135965 0.623693 1.088488 5 6 0 -2.462180 0.886835 0.744846 6 6 0 -3.120122 0.063169 -0.178045 7 6 0 -2.442804 -1.022509 -0.743963 8 6 0 -1.119131 -1.275021 -0.382718 9 1 0 -0.614766 -2.131037 -0.822195 10 1 0 -2.956570 -1.661692 -1.453577 11 8 0 -4.418859 0.269315 -0.558578 12 1 0 -4.759504 1.057355 -0.104541 13 1 0 -2.984137 1.730506 1.188618 14 1 0 -0.635997 1.274549 1.798049 15 1 0 1.042484 -1.813279 1.260657 16 1 0 1.263777 -0.152350 1.799369 17 7 0 3.302697 -1.271134 0.155376 18 1 0 3.976070 -1.102080 -0.575849 19 1 0 3.717188 -0.883890 0.988900 20 1 0 3.188007 -2.266882 0.287081 21 6 0 2.420447 0.935308 -0.468125 22 8 0 3.656351 1.124817 -0.557728 23 8 0 1.479954 1.753438 -0.437268 24 1 0 1.676080 -1.003418 -1.112403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9303563 0.3884670 0.3575296 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.3894685512 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.37D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.017170 -0.000974 0.002067 Ang= 1.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10864227. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 5.91D-15 for 1679 589. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-12 for 1828 1826. Error on total polarization charges = 0.00583 SCF Done: E(RB3LYP) = -630.007792218 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.003912449 0.006268588 -0.004032852 2 6 -0.000279480 -0.001545329 -0.000006513 3 6 0.001091032 0.000394810 0.000282465 4 6 0.000939979 0.002092325 -0.000022409 5 6 0.000137925 0.001646396 -0.000723437 6 6 -0.000836922 -0.000766554 -0.000163693 7 6 -0.001999274 -0.000935370 -0.000486461 8 6 0.001255396 -0.001293450 0.001665905 9 1 -0.000643400 0.000702489 -0.000599721 10 1 0.000887401 0.000589291 0.000161949 11 8 0.000045838 -0.000268455 0.000035593 12 1 0.000314897 0.000145251 0.000209380 13 1 0.000261566 -0.000550525 0.000431174 14 1 -0.000534272 -0.000645835 -0.000154989 15 1 -0.000154460 0.000371790 -0.000004232 16 1 -0.000865874 -0.000701537 0.000519714 17 7 0.008463349 0.001831309 0.006629200 18 1 0.001303128 -0.003283211 -0.014617397 19 1 -0.009571561 -0.009345965 0.004476114 20 1 -0.001967665 0.011330635 0.004107314 21 6 -0.008285979 -0.007744995 0.020239006 22 8 -0.000531173 -0.000532218 -0.012174642 23 8 0.006090132 -0.000181913 -0.006763872 24 1 0.000966968 0.002422474 0.000992403 ------------------------------------------------------------------- Cartesian Forces: Max 0.020239006 RMS 0.004672989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014703601 RMS 0.002864811 Search for a local minimum. Step number 3 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.34D-03 DEPred=-8.81D-03 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 8.4853D-01 1.2608D+00 Trust test= 7.20D-01 RLast= 4.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00231 0.00429 0.00525 0.00673 Eigenvalues --- 0.01879 0.02217 0.02722 0.02823 0.02833 Eigenvalues --- 0.02836 0.02840 0.02841 0.02845 0.02850 Eigenvalues --- 0.03754 0.03905 0.04493 0.05055 0.05341 Eigenvalues --- 0.05618 0.06039 0.09530 0.12942 0.15491 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16256 0.18279 0.21995 Eigenvalues --- 0.22220 0.22753 0.23770 0.24308 0.24991 Eigenvalues --- 0.25035 0.25215 0.28272 0.28929 0.29537 Eigenvalues --- 0.30705 0.31954 0.32044 0.32054 0.32071 Eigenvalues --- 0.32094 0.33167 0.33261 0.33299 0.33311 Eigenvalues --- 0.39900 0.50353 0.50658 0.52842 0.53202 Eigenvalues --- 0.54464 0.56221 0.56587 0.56859 0.65605 Eigenvalues --- 0.97990 RFO step: Lambda=-1.00680387D-02 EMin= 2.21561615D-03 Quartic linear search produced a step of -0.21571. Iteration 1 RMS(Cart)= 0.04636202 RMS(Int)= 0.02378307 Iteration 2 RMS(Cart)= 0.02377726 RMS(Int)= 0.00998447 Iteration 3 RMS(Cart)= 0.00159110 RMS(Int)= 0.00984791 Iteration 4 RMS(Cart)= 0.00006204 RMS(Int)= 0.00984781 Iteration 5 RMS(Cart)= 0.00000402 RMS(Int)= 0.00984781 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.00984781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90391 0.00112 0.00281 -0.00732 -0.00450 2.89941 R2 2.86208 0.00156 0.00148 0.00105 0.00253 2.86461 R3 2.94702 0.00640 -0.00726 0.03916 0.03190 2.97892 R4 2.06439 0.00189 0.00409 -0.00731 -0.00323 2.06116 R5 2.86253 0.00109 0.00283 -0.00845 -0.00562 2.85692 R6 2.07616 0.00038 0.00295 -0.00781 -0.00486 2.07129 R7 2.06768 0.00117 0.00344 -0.00696 -0.00352 2.06416 R8 2.64644 -0.00110 -0.00690 0.01477 0.00787 2.65430 R9 2.65110 -0.00067 -0.00741 0.01690 0.00950 2.66059 R10 2.63627 -0.00030 -0.00681 0.01613 0.00933 2.64560 R11 2.05021 0.00082 0.00322 -0.00747 -0.00425 2.04596 R12 2.64767 -0.00144 -0.00650 0.01226 0.00575 2.65342 R13 2.05377 0.00074 0.00376 -0.01020 -0.00644 2.04733 R14 2.64408 -0.00030 -0.00739 0.01792 0.01054 2.65461 R15 2.58694 0.00042 -0.00006 -0.00115 -0.00121 2.58573 R16 2.63640 -0.00101 -0.00646 0.01352 0.00706 2.64346 R17 2.04934 0.00098 0.00405 -0.01043 -0.00638 2.04296 R18 2.05302 0.00107 0.00330 -0.00759 -0.00429 2.04873 R19 1.83527 0.00004 -0.00021 0.00087 0.00065 1.83592 R20 1.90544 0.01470 0.01961 -0.02334 -0.00373 1.90171 R21 1.90527 0.01410 0.01977 -0.02528 -0.00550 1.89977 R22 1.91041 0.01214 0.01899 -0.02750 -0.00851 1.90190 R23 2.36888 0.00924 -0.00954 0.03564 0.02610 2.39497 R24 2.35634 0.00168 0.01421 -0.04345 -0.02924 2.32711 A1 1.91530 -0.00025 -0.00572 0.01349 0.00775 1.92305 A2 2.02996 0.00051 -0.00203 0.00520 0.00313 2.03309 A3 1.92771 -0.00051 -0.00116 0.00232 0.00107 1.92878 A4 1.85171 -0.00071 0.00590 -0.02146 -0.01551 1.83620 A5 1.82669 0.00017 0.00658 -0.02255 -0.01589 1.81080 A6 1.90027 0.00077 -0.00247 0.01906 0.01657 1.91684 A7 1.99244 0.00093 0.00217 -0.00715 -0.00495 1.98750 A8 1.89497 -0.00041 0.00285 -0.01331 -0.01045 1.88452 A9 1.90068 -0.00016 0.00055 0.00269 0.00331 1.90399 A10 1.89624 -0.00074 -0.00795 0.01956 0.01156 1.90780 A11 1.91170 0.00028 0.00445 -0.00697 -0.00249 1.90921 A12 1.86346 0.00005 -0.00251 0.00604 0.00350 1.86695 A13 2.11699 0.00056 0.00205 -0.00571 -0.00367 2.11332 A14 2.10748 -0.00011 -0.00118 0.00396 0.00277 2.11025 A15 2.05828 -0.00046 -0.00083 0.00142 0.00059 2.05886 A16 2.11787 0.00039 -0.00088 0.00418 0.00331 2.12118 A17 2.08696 -0.00038 0.00076 -0.00394 -0.00318 2.08378 A18 2.07835 -0.00001 0.00012 -0.00026 -0.00014 2.07820 A19 2.09184 -0.00001 0.00367 -0.01218 -0.00852 2.08333 A20 2.09718 0.00006 -0.00184 0.00654 0.00470 2.10188 A21 2.09415 -0.00004 -0.00182 0.00562 0.00380 2.09795 A22 2.08892 -0.00024 -0.00491 0.01515 0.01024 2.09916 A23 2.14133 0.00026 -0.00211 0.00650 0.00439 2.14573 A24 2.05293 -0.00002 0.00702 -0.02166 -0.01464 2.03829 A25 2.08863 0.00014 0.00319 -0.00942 -0.00623 2.08240 A26 2.08594 -0.00053 -0.00035 -0.00142 -0.00177 2.08417 A27 2.10859 0.00039 -0.00284 0.01084 0.00800 2.11659 A28 2.12079 0.00019 -0.00024 0.00082 0.00058 2.12137 A29 2.09282 -0.00045 -0.00023 -0.00112 -0.00135 2.09147 A30 2.06956 0.00026 0.00047 0.00030 0.00077 2.07033 A31 1.90181 0.00071 -0.00183 0.00853 0.00669 1.90850 A32 1.90128 -0.00273 0.00957 -0.04665 -0.03720 1.86408 A33 1.92683 -0.00015 0.00265 -0.01052 -0.00802 1.91881 A34 1.98857 -0.00078 -0.00534 0.01504 0.00974 1.99831 A35 1.83443 0.00070 0.00758 -0.02469 -0.01748 1.81695 A36 1.91280 0.00227 -0.00979 0.04444 0.03473 1.94754 A37 1.89362 0.00085 -0.00433 0.01990 0.01556 1.90918 A38 1.99445 0.00079 0.01136 -0.00953 -0.05563 1.93882 A39 2.00758 0.00495 -0.00261 0.04865 -0.01094 1.99665 A40 2.27340 -0.00418 -0.00708 0.03425 -0.03942 2.23399 D1 -2.83224 0.00067 0.00348 0.02036 0.02381 -2.80843 D2 -0.71412 0.00004 -0.00322 0.03097 0.02775 -0.68637 D3 1.30866 -0.00021 -0.00435 0.03236 0.02799 1.33665 D4 1.34965 0.00146 0.00157 0.03446 0.03602 1.38567 D5 -2.81543 0.00082 -0.00512 0.04507 0.03997 -2.77546 D6 -0.79265 0.00057 -0.00626 0.04645 0.04020 -0.75244 D7 -0.82712 0.00044 0.00747 0.00220 0.00966 -0.81746 D8 1.29099 -0.00019 0.00077 0.01281 0.01360 1.30460 D9 -2.96941 -0.00045 -0.00036 0.01419 0.01384 -2.95557 D10 -3.12095 0.00070 -0.02623 0.09592 0.06956 -3.05140 D11 -1.11504 -0.00009 -0.00941 0.03391 0.02460 -1.09044 D12 1.02074 0.00035 -0.01686 0.06283 0.04599 1.06673 D13 -0.91462 0.00070 -0.02849 0.09660 0.06798 -0.84665 D14 1.09129 -0.00010 -0.01167 0.03459 0.02302 1.11431 D15 -3.05612 0.00034 -0.01912 0.06351 0.04441 -3.01171 D16 1.09355 0.00133 -0.02556 0.09897 0.07329 1.16685 D17 3.09947 0.00054 -0.00874 0.03696 0.02834 3.12780 D18 -1.04794 0.00097 -0.01618 0.06589 0.04972 -0.99821 D19 2.31375 0.00541 0.02131 0.25356 0.26439 2.57814 D20 -0.70832 -0.00622 -0.00607 -0.31183 -0.30746 -1.01578 D21 0.17870 0.00596 0.02555 0.24919 0.26424 0.44294 D22 -2.84336 -0.00568 -0.00182 -0.31620 -0.30761 3.13221 D23 -1.77873 0.00577 0.01618 0.27696 0.28276 -1.49597 D24 1.48239 -0.00587 -0.01119 -0.28843 -0.28909 1.19330 D25 -1.96282 -0.00041 -0.00855 0.01204 0.00349 -1.95933 D26 1.21113 -0.00020 -0.01075 0.02440 0.01366 1.22479 D27 2.20295 0.00005 -0.00783 0.01961 0.01181 2.21476 D28 -0.90628 0.00025 -0.01002 0.03197 0.02197 -0.88431 D29 0.17346 0.00025 -0.00274 0.00523 0.00245 0.17591 D30 -2.93577 0.00045 -0.00494 0.01759 0.01262 -2.92315 D31 -3.11152 0.00012 -0.00297 0.01228 0.00930 -3.10222 D32 0.03392 0.00018 -0.00410 0.01723 0.01312 0.04704 D33 -0.00140 -0.00008 -0.00084 0.00031 -0.00053 -0.00194 D34 -3.13915 -0.00001 -0.00197 0.00526 0.00329 -3.13586 D35 3.11824 -0.00008 0.00219 -0.00934 -0.00715 3.11109 D36 -0.01602 -0.00011 0.00190 -0.00914 -0.00725 -0.02326 D37 0.00795 0.00010 0.00003 0.00275 0.00278 0.01073 D38 -3.12631 0.00007 -0.00026 0.00294 0.00269 -3.12362 D39 -0.00517 0.00001 0.00152 -0.00418 -0.00267 -0.00783 D40 3.14005 0.00000 -0.00001 0.00024 0.00023 3.14028 D41 3.13260 -0.00006 0.00264 -0.00912 -0.00649 3.12612 D42 -0.00536 -0.00007 0.00111 -0.00470 -0.00359 -0.00895 D43 0.00533 0.00004 -0.00136 0.00512 0.00376 0.00909 D44 -3.13941 -0.00002 -0.00129 0.00344 0.00214 -3.13727 D45 -3.13988 0.00005 0.00016 0.00071 0.00087 -3.13901 D46 -0.00144 -0.00001 0.00023 -0.00098 -0.00075 -0.00219 D47 0.00105 -0.00001 0.00057 -0.00221 -0.00163 -0.00058 D48 3.13533 -0.00005 0.00060 -0.00315 -0.00255 3.13278 D49 -3.13755 0.00004 0.00052 -0.00065 -0.00014 -3.13769 D50 -0.00327 0.00001 0.00055 -0.00160 -0.00105 -0.00432 D51 0.01915 -0.00007 0.00068 -0.00362 -0.00295 0.01620 D52 -3.12553 -0.00012 0.00073 -0.00521 -0.00447 -3.13001 D53 -0.00784 -0.00006 0.00008 -0.00178 -0.00170 -0.00954 D54 3.12651 -0.00003 0.00036 -0.00198 -0.00162 3.12490 D55 3.14116 -0.00002 0.00004 -0.00077 -0.00073 3.14043 D56 -0.00767 0.00001 0.00032 -0.00097 -0.00065 -0.00831 Item Value Threshold Converged? Maximum Force 0.014704 0.000450 NO RMS Force 0.002865 0.000300 NO Maximum Displacement 0.345940 0.001800 NO RMS Displacement 0.062945 0.001200 NO Predicted change in Energy=-7.991683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054227 -0.034451 0.032839 2 6 0 -0.013521 0.016333 1.565761 3 6 0 1.384428 0.009140 2.141327 4 6 0 1.860585 -1.089273 2.875939 5 6 0 3.136311 -1.086930 3.452562 6 6 0 3.964928 0.034413 3.286543 7 6 0 3.513049 1.147215 2.557964 8 6 0 2.230516 1.125555 1.999886 9 1 0 1.887269 1.996566 1.453189 10 1 0 4.159466 2.006459 2.445719 11 8 0 5.225252 0.112810 3.813523 12 1 0 5.429807 -0.712836 4.282919 13 1 0 3.485050 -1.943595 4.016712 14 1 0 1.231184 -1.962164 2.994687 15 1 0 -0.533465 0.925849 1.887994 16 1 0 -0.574959 -0.830711 1.966301 17 7 0 -1.403125 0.439897 -0.470533 18 1 0 -1.405214 0.305359 -1.467838 19 1 0 -2.127675 -0.173169 -0.139119 20 1 0 -1.630109 1.389035 -0.224480 21 6 0 0.160374 -1.448647 -0.629705 22 8 0 -0.497671 -1.551614 -1.707938 23 8 0 1.226902 -1.990633 -0.337745 24 1 0 0.648238 0.683618 -0.392121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534303 0.000000 3 C 2.552910 1.511816 0.000000 4 C 3.586415 2.539922 1.404597 0.000000 5 C 4.793928 3.833881 2.447407 1.399991 0.000000 6 C 5.171552 4.334683 2.823321 2.420646 1.404129 7 C 4.527478 3.834066 2.449455 2.798861 2.435907 8 C 3.230316 2.540579 1.407925 2.410348 2.797466 9 H 3.148307 2.747180 2.162463 3.398137 3.881435 10 H 5.267117 4.706246 3.432605 3.879884 3.410225 11 O 6.495241 5.701446 4.190336 3.693921 2.435846 12 H 6.971228 6.127353 4.633871 3.854950 2.467704 13 H 5.660614 4.699838 3.426785 2.161045 1.083402 14 H 3.760439 2.739630 2.153542 1.082675 2.145971 15 H 2.143233 1.096082 2.140758 3.281498 4.468378 16 H 2.154871 1.092304 2.138967 2.612694 4.006013 17 N 1.515888 2.501379 3.844192 4.918236 6.190989 18 H 2.047600 3.350084 4.571205 5.610601 6.839170 19 H 2.085185 2.722531 4.191484 5.082917 6.437754 20 H 2.139142 2.775361 4.072908 5.285788 6.509208 21 C 1.576378 2.645085 3.361855 3.912724 5.064775 22 O 2.351326 3.661962 4.560164 5.175622 6.328706 23 O 2.367545 3.031483 3.188997 3.397318 4.339233 24 H 1.090721 2.171749 2.723097 3.910645 4.909881 6 7 8 9 10 6 C 0.000000 7 C 1.404760 0.000000 8 C 2.419558 1.398861 0.000000 9 H 3.395276 2.141281 1.084139 0.000000 10 H 2.152626 1.081089 2.166935 2.479534 0.000000 11 O 1.368309 2.361792 3.644636 4.501315 2.567624 12 H 1.922762 3.179500 4.339053 5.281837 3.519039 13 H 2.162393 3.417870 3.880866 4.964818 4.304159 14 H 3.397772 3.881478 3.394451 4.298628 4.962476 15 H 4.794386 4.107571 2.773444 2.682433 4.847925 16 H 4.806460 4.579745 3.420350 3.784091 5.540231 17 N 6.564757 5.817290 4.447072 4.117113 6.473103 18 H 7.177463 6.411327 5.090812 4.715191 7.012513 19 H 6.992715 6.390262 5.025521 4.833526 7.138649 20 H 6.742902 5.852568 4.463368 3.944061 6.405494 21 C 5.657835 5.304731 4.222174 4.380652 6.114633 22 O 6.882959 6.447285 5.325242 5.316978 7.183431 23 O 4.973234 4.843314 4.022733 4.420552 5.685450 24 H 4.995445 4.138245 2.901829 2.581512 4.704463 11 12 13 14 15 11 O 0.000000 12 H 0.971528 0.000000 13 H 2.701553 2.316833 0.000000 14 H 4.574777 4.566048 2.474831 0.000000 15 H 6.126297 6.631860 5.377137 3.560811 0.000000 16 H 6.159944 6.437222 4.682560 2.366414 1.758794 17 N 7.899082 8.403158 7.050578 4.971642 2.560294 18 H 8.478970 8.990297 7.684579 5.657418 3.522295 19 H 8.352886 8.772753 7.204722 4.929825 2.803308 20 H 8.057927 8.635793 7.433638 5.457157 2.424813 21 C 6.916170 7.241700 5.734774 3.813994 3.529653 22 O 8.124573 8.469293 6.984793 5.027144 4.366902 23 O 6.135495 6.375556 4.905378 3.332556 4.069235 24 H 6.241981 6.831507 5.864090 4.337102 2.579540 16 17 18 19 20 16 H 0.000000 17 N 2.870272 0.000000 18 H 3.711238 1.006341 0.000000 19 H 2.697422 1.005315 1.586327 0.000000 20 H 3.292436 1.006442 1.664593 1.641749 0.000000 21 C 2.767997 2.456922 2.496011 2.665087 3.379715 22 O 3.745092 2.513392 2.080777 2.649192 3.482884 23 O 3.146546 3.583595 3.671066 3.820447 4.426905 24 H 3.058032 2.067278 2.348811 2.916126 2.390937 21 22 23 24 21 C 0.000000 22 O 1.267364 0.000000 23 O 1.231451 2.245956 0.000000 24 H 2.200230 2.835621 2.736681 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012927 -0.507449 -0.138669 2 6 0 0.963554 -0.830784 0.932945 3 6 0 -0.452213 -0.492230 0.524810 4 6 0 -1.162134 0.541034 1.158269 5 6 0 -2.489123 0.832020 0.820037 6 6 0 -3.124826 0.081255 -0.181868 7 6 0 -2.438573 -0.958883 -0.830343 8 6 0 -1.116534 -1.237539 -0.467885 9 1 0 -0.602718 -2.052828 -0.964528 10 1 0 -2.944090 -1.533372 -1.593998 11 8 0 -4.416489 0.306001 -0.573487 12 1 0 -4.781722 1.049974 -0.066558 13 1 0 -3.020226 1.632404 1.321109 14 1 0 -0.671929 1.132352 1.921308 15 1 0 1.029471 -1.901321 1.158784 16 1 0 1.214094 -0.295213 1.851379 17 7 0 3.289930 -1.278704 0.130299 18 1 0 3.966443 -0.966248 -0.546032 19 1 0 3.679672 -0.999127 1.013813 20 1 0 3.184421 -2.279457 0.113356 21 6 0 2.457354 1.000495 -0.255100 22 8 0 3.669860 1.092216 -0.612351 23 8 0 1.537304 1.785567 -0.486705 24 1 0 1.689096 -0.874024 -1.113568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8963212 0.3844832 0.3564162 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 769.2590252861 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.52D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.022293 0.001652 0.001382 Ang= -2.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10738992. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1040. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 1822 1475. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 6.39D-11 for 1747 1744. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -629.996721953 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.013525231 -0.008088224 0.011803463 2 6 -0.000229006 0.001631354 -0.001567280 3 6 0.005575987 0.000595524 0.004073312 4 6 0.003980649 0.005685613 -0.001351837 5 6 -0.002318953 0.007358057 -0.005232144 6 6 -0.001698550 0.001143215 -0.001078728 7 6 -0.007735757 -0.008221030 0.000288370 8 6 0.003341631 -0.004773785 0.003807603 9 1 -0.001116117 0.001952135 -0.001404797 10 1 0.001867181 0.002392403 -0.000274021 11 8 0.000749865 -0.001331051 0.000938228 12 1 -0.000193436 0.000295149 -0.000141735 13 1 0.000948899 -0.002211360 0.001477222 14 1 -0.001649928 -0.002155995 0.000533431 15 1 -0.000194407 0.001542558 0.002807945 16 1 -0.002121056 -0.001271122 0.001048146 17 7 0.010209626 -0.002830045 0.010682516 18 1 0.002159503 -0.003784996 -0.019027976 19 1 -0.013443135 -0.007487928 0.008005633 20 1 -0.003341426 0.014821959 0.003571367 21 6 0.023340340 0.050609993 -0.047945544 22 8 -0.016887958 -0.016078771 0.007898054 23 8 0.008028880 -0.026433192 0.022764455 24 1 0.004252397 -0.003360461 -0.001675682 ------------------------------------------------------------------- Cartesian Forces: Max 0.050609993 RMS 0.011358074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023988115 RMS 0.005975295 Search for a local minimum. Step number 4 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.11D-02 DEPred=-7.99D-03 R=-1.39D+00 Trust test=-1.39D+00 RLast= 7.33D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74697. Iteration 1 RMS(Cart)= 0.04366541 RMS(Int)= 0.00823990 Iteration 2 RMS(Cart)= 0.00903255 RMS(Int)= 0.00180923 Iteration 3 RMS(Cart)= 0.00014485 RMS(Int)= 0.00180361 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00180361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89941 0.00399 0.00336 0.00000 0.00336 2.90278 R2 2.86461 0.00307 -0.00189 0.00000 -0.00189 2.86272 R3 2.97892 0.00198 -0.02383 0.00000 -0.02383 2.95509 R4 2.06116 0.00118 0.00241 0.00000 0.00241 2.06357 R5 2.85692 0.00223 0.00419 0.00000 0.00419 2.86111 R6 2.07129 0.00220 0.00363 0.00000 0.00363 2.07493 R7 2.06416 0.00246 0.00263 0.00000 0.00263 2.06679 R8 2.65430 -0.00516 -0.00588 0.00000 -0.00588 2.64843 R9 2.66059 -0.00474 -0.00709 0.00000 -0.00709 2.65350 R10 2.64560 -0.00411 -0.00697 0.00000 -0.00697 2.63863 R11 2.04596 0.00275 0.00317 0.00000 0.00317 2.04913 R12 2.65342 -0.00515 -0.00430 0.00000 -0.00430 2.64912 R13 2.04733 0.00282 0.00481 0.00000 0.00481 2.05214 R14 2.65461 -0.00439 -0.00787 0.00000 -0.00787 2.64674 R15 2.58573 0.00076 0.00090 0.00000 0.00090 2.58663 R16 2.64346 -0.00521 -0.00528 0.00000 -0.00528 2.63819 R17 2.04296 0.00305 0.00476 0.00000 0.00476 2.04773 R18 2.04873 0.00263 0.00321 0.00000 0.00321 2.05193 R19 1.83592 -0.00036 -0.00049 0.00000 -0.00049 1.83543 R20 1.90171 0.01936 0.00279 0.00000 0.00279 1.90450 R21 1.89977 0.01689 0.00411 0.00000 0.00411 1.90388 R22 1.90190 0.01560 0.00636 0.00000 0.00636 1.90826 R23 2.39497 0.00335 -0.01949 0.00000 -0.01949 2.37548 R24 2.32711 0.02399 0.02184 0.00000 0.02184 2.34894 A1 1.92305 -0.00472 -0.00579 0.00000 -0.00579 1.91726 A2 2.03309 0.00329 -0.00234 0.00000 -0.00233 2.03075 A3 1.92878 0.00082 -0.00080 0.00000 -0.00079 1.92799 A4 1.83620 0.00275 0.01159 0.00000 0.01158 1.84778 A5 1.81080 0.00265 0.01187 0.00000 0.01186 1.82266 A6 1.91684 -0.00482 -0.01238 0.00000 -0.01235 1.90449 A7 1.98750 -0.00035 0.00370 0.00000 0.00370 1.99119 A8 1.88452 0.00221 0.00780 0.00000 0.00780 1.89232 A9 1.90399 -0.00039 -0.00247 0.00000 -0.00247 1.90151 A10 1.90780 -0.00161 -0.00864 0.00000 -0.00863 1.89917 A11 1.90921 0.00076 0.00186 0.00000 0.00186 1.91107 A12 1.86695 -0.00063 -0.00261 0.00000 -0.00261 1.86434 A13 2.11332 0.00073 0.00274 0.00000 0.00274 2.11607 A14 2.11025 -0.00013 -0.00207 0.00000 -0.00206 2.10818 A15 2.05886 -0.00059 -0.00044 0.00000 -0.00044 2.05843 A16 2.12118 -0.00002 -0.00247 0.00000 -0.00247 2.11871 A17 2.08378 0.00007 0.00238 0.00000 0.00238 2.08615 A18 2.07820 -0.00005 0.00011 0.00000 0.00011 2.07831 A19 2.08333 0.00130 0.00636 0.00000 0.00636 2.08969 A20 2.10188 -0.00060 -0.00351 0.00000 -0.00351 2.09837 A21 2.09795 -0.00070 -0.00284 0.00000 -0.00284 2.09512 A22 2.09916 -0.00219 -0.00765 0.00000 -0.00765 2.09151 A23 2.14573 -0.00054 -0.00328 0.00000 -0.00328 2.14245 A24 2.03829 0.00273 0.01093 0.00000 0.01093 2.04923 A25 2.08240 0.00156 0.00465 0.00000 0.00465 2.08706 A26 2.08417 -0.00085 0.00132 0.00000 0.00132 2.08549 A27 2.11659 -0.00071 -0.00597 0.00000 -0.00597 2.11061 A28 2.12137 -0.00006 -0.00043 0.00000 -0.00043 2.12093 A29 2.09147 -0.00031 0.00101 0.00000 0.00101 2.09248 A30 2.07033 0.00037 -0.00058 0.00000 -0.00058 2.06976 A31 1.90850 -0.00019 -0.00500 0.00000 -0.00500 1.90350 A32 1.86408 -0.00322 0.02779 0.00000 0.02783 1.89191 A33 1.91881 0.00214 0.00599 0.00000 0.00606 1.92487 A34 1.99831 -0.00018 -0.00727 0.00000 -0.00728 1.99102 A35 1.81695 0.00153 0.01306 0.00000 0.01319 1.83015 A36 1.94754 0.00145 -0.02594 0.00000 -0.02597 1.92157 A37 1.90918 -0.00152 -0.01162 0.00000 -0.01162 1.89756 A38 1.93882 0.01564 0.04155 0.00000 0.05296 1.99178 A39 1.99665 0.00978 0.00817 0.00000 0.01957 2.01622 A40 2.23399 -0.00450 0.02944 0.00000 0.04085 2.27484 D1 -2.80843 0.00075 -0.01779 0.00000 -0.01778 -2.82621 D2 -0.68637 0.00006 -0.02073 0.00000 -0.02073 -0.70710 D3 1.33665 0.00030 -0.02091 0.00000 -0.02091 1.31574 D4 1.38567 -0.00152 -0.02691 0.00000 -0.02690 1.35876 D5 -2.77546 -0.00221 -0.02985 0.00000 -0.02985 -2.80532 D6 -0.75244 -0.00197 -0.03003 0.00000 -0.03003 -0.78247 D7 -0.81746 0.00172 -0.00722 0.00000 -0.00722 -0.82468 D8 1.30460 0.00102 -0.01016 0.00000 -0.01017 1.29443 D9 -2.95557 0.00127 -0.01034 0.00000 -0.01034 -2.96592 D10 -3.05140 -0.00068 -0.05196 0.00000 -0.05191 -3.10331 D11 -1.09044 0.00046 -0.01838 0.00000 -0.01841 -1.10885 D12 1.06673 0.00000 -0.03435 0.00000 -0.03436 1.03237 D13 -0.84665 0.00229 -0.05078 0.00000 -0.05072 -0.89737 D14 1.11431 0.00343 -0.01719 0.00000 -0.01722 1.09709 D15 -3.01171 0.00298 -0.03317 0.00000 -0.03317 -3.04488 D16 1.16685 -0.00085 -0.05475 0.00000 -0.05471 1.11213 D17 3.12780 0.00029 -0.02117 0.00000 -0.02122 3.10659 D18 -0.99821 -0.00016 -0.03714 0.00000 -0.03716 -1.03538 D19 2.57814 -0.01831 -0.19749 0.00000 -0.19738 2.38076 D20 -1.01578 0.01855 0.22966 0.00000 0.22957 -0.78621 D21 0.44294 -0.01644 -0.19738 0.00000 -0.19726 0.24568 D22 3.13221 0.02042 0.22978 0.00000 0.22968 -2.92129 D23 -1.49597 -0.01876 -0.21121 0.00000 -0.21113 -1.70710 D24 1.19330 0.01810 0.21594 0.00000 0.21582 1.40912 D25 -1.95933 0.00079 -0.00261 0.00000 -0.00260 -1.96194 D26 1.22479 0.00056 -0.01020 0.00000 -0.01020 1.21459 D27 2.21476 -0.00064 -0.00882 0.00000 -0.00882 2.20593 D28 -0.88431 -0.00087 -0.01641 0.00000 -0.01642 -0.90072 D29 0.17591 0.00061 -0.00183 0.00000 -0.00183 0.17408 D30 -2.92315 0.00038 -0.00943 0.00000 -0.00943 -2.93258 D31 -3.10222 -0.00028 -0.00695 0.00000 -0.00694 -3.10916 D32 0.04704 -0.00028 -0.00980 0.00000 -0.00980 0.03724 D33 -0.00194 -0.00004 0.00040 0.00000 0.00040 -0.00154 D34 -3.13586 -0.00005 -0.00246 0.00000 -0.00246 -3.13832 D35 3.11109 0.00021 0.00534 0.00000 0.00535 3.11644 D36 -0.02326 0.00017 0.00541 0.00000 0.00542 -0.01785 D37 0.01073 -0.00004 -0.00208 0.00000 -0.00208 0.00865 D38 -3.12362 -0.00009 -0.00201 0.00000 -0.00201 -3.12563 D39 -0.00783 0.00012 0.00199 0.00000 0.00199 -0.00584 D40 3.14028 -0.00001 -0.00017 0.00000 -0.00017 3.14011 D41 3.12612 0.00012 0.00485 0.00000 0.00485 3.13096 D42 -0.00895 0.00000 0.00268 0.00000 0.00268 -0.00627 D43 0.00909 -0.00013 -0.00281 0.00000 -0.00281 0.00628 D44 -3.13727 -0.00011 -0.00160 0.00000 -0.00160 -3.13887 D45 -3.13901 0.00000 -0.00065 0.00000 -0.00065 -3.13966 D46 -0.00219 0.00002 0.00056 0.00000 0.00056 -0.00163 D47 -0.00058 0.00005 0.00122 0.00000 0.00122 0.00064 D48 3.13278 0.00006 0.00190 0.00000 0.00190 3.13469 D49 -3.13769 0.00004 0.00011 0.00000 0.00011 -3.13759 D50 -0.00432 0.00005 0.00079 0.00000 0.00079 -0.00354 D51 0.01620 -0.00007 0.00220 0.00000 0.00220 0.01840 D52 -3.13001 -0.00006 0.00334 0.00000 0.00334 -3.12667 D53 -0.00954 0.00003 0.00127 0.00000 0.00127 -0.00827 D54 3.12490 0.00007 0.00121 0.00000 0.00121 3.12611 D55 3.14043 0.00003 0.00055 0.00000 0.00055 3.14098 D56 -0.00831 0.00007 0.00048 0.00000 0.00048 -0.00783 Item Value Threshold Converged? Maximum Force 0.023988 0.000450 NO RMS Force 0.005975 0.000300 NO Maximum Displacement 0.252002 0.001800 NO RMS Displacement 0.047253 0.001200 NO Predicted change in Energy=-1.794678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038295 -0.007420 0.009694 2 6 0 -0.005371 0.018088 1.545212 3 6 0 1.389657 0.010876 2.133558 4 6 0 1.868351 -1.090816 2.855564 5 6 0 3.140065 -1.085687 3.432090 6 6 0 3.965438 0.037873 3.285212 7 6 0 3.507026 1.150281 2.568221 8 6 0 2.229221 1.129191 2.006280 9 1 0 1.884586 2.005882 1.466206 10 1 0 4.147199 2.018295 2.463622 11 8 0 5.222945 0.108139 3.821228 12 1 0 5.420666 -0.726542 4.276837 13 1 0 3.491412 -1.949314 3.988852 14 1 0 1.242600 -1.969322 2.967311 15 1 0 -0.529848 0.919545 1.888593 16 1 0 -0.566877 -0.839404 1.926773 17 7 0 -1.398072 0.443037 -0.483239 18 1 0 -1.407476 0.383519 -1.489251 19 1 0 -2.110706 -0.201174 -0.179627 20 1 0 -1.655605 1.373838 -0.188287 21 6 0 0.224798 -1.392244 -0.667370 22 8 0 -0.553085 -1.654691 -1.619311 23 8 0 1.177770 -2.042292 -0.204391 24 1 0 0.656991 0.728569 -0.399393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536082 0.000000 3 C 2.559332 1.514036 0.000000 4 C 3.592773 2.541166 1.401487 0.000000 5 C 4.793478 3.830457 2.439788 1.396304 0.000000 6 C 5.173098 4.335356 2.821646 2.419982 1.401856 7 C 4.522790 3.829535 2.443446 2.791117 2.424970 8 C 3.227982 2.537821 1.404171 2.404152 2.787160 9 H 3.142019 2.743995 2.161102 3.394130 3.872819 10 H 5.257722 4.699803 3.426764 3.874705 3.403962 11 O 6.497830 5.702951 4.189486 3.690976 2.432085 12 H 6.966054 6.120305 4.624551 3.843391 2.458399 13 H 5.662463 4.697823 3.420795 2.157704 1.085947 14 H 3.773228 2.744011 2.153592 1.084355 2.144109 15 H 2.152010 1.098003 2.137799 3.275354 4.457757 16 H 2.155641 1.093696 2.143306 2.618434 4.008498 17 N 1.514888 2.496960 3.847833 4.916282 6.185587 18 H 2.067445 3.362649 4.592120 5.637564 6.859906 19 H 2.090041 2.730491 4.200992 5.082985 6.434086 20 H 2.136062 2.750700 4.064757 5.268569 6.492677 21 C 1.563768 2.633919 3.342281 3.899127 5.039676 22 O 2.373219 3.621103 4.542289 5.119162 6.283294 23 O 2.380200 2.950610 3.118718 3.278038 4.241425 24 H 1.091996 2.173706 2.732714 3.920753 4.912987 6 7 8 9 10 6 C 0.000000 7 C 1.400595 0.000000 8 C 2.416835 1.396069 0.000000 9 H 3.392902 2.139814 1.085836 0.000000 10 H 2.151771 1.083611 2.162940 2.472733 0.000000 11 O 1.368786 2.366531 3.646776 4.504687 2.578570 12 H 1.919724 3.178656 4.334109 5.279172 3.527549 13 H 2.160723 3.409681 3.873102 4.958751 4.300966 14 H 3.397608 3.875412 3.390839 4.297408 4.958981 15 H 4.789100 4.100181 2.769524 2.681050 4.838665 16 H 4.812157 4.578972 3.420505 3.783840 5.538697 17 N 6.567542 5.819930 4.452613 4.125368 6.474214 18 H 7.196053 6.418983 5.099052 4.712161 7.010857 19 H 6.998698 6.398126 5.038157 4.852033 7.146621 20 H 6.741374 5.856712 4.468540 3.958507 6.412525 21 C 5.626768 5.263696 4.186138 4.342154 6.067958 22 O 6.880129 6.472078 5.351274 5.372379 7.228682 23 O 4.927018 4.827559 4.006360 4.436011 5.694223 24 H 4.999919 4.136094 2.901666 2.572737 4.694869 11 12 13 14 15 11 O 0.000000 12 H 0.971270 0.000000 13 H 2.694331 2.302201 0.000000 14 H 4.570358 4.551439 2.470041 0.000000 15 H 6.122752 6.619813 5.367678 3.556790 0.000000 16 H 6.165132 6.433212 4.685487 2.373530 1.759753 17 N 7.904332 8.397703 7.044856 4.969801 2.570303 18 H 8.499384 9.005751 7.710437 5.693832 3.530919 19 H 8.359723 8.766850 7.198329 4.926888 2.834194 20 H 8.061803 8.626850 7.415094 5.434530 2.405648 21 C 6.883323 7.203151 5.715024 3.818356 3.528003 22 O 8.128319 8.444627 6.920712 4.935644 4.351164 23 O 6.098640 6.309894 4.790080 3.173204 4.008618 24 H 6.248721 6.832062 5.870408 4.353878 2.584558 16 17 18 19 20 16 H 0.000000 17 N 2.853716 0.000000 18 H 3.724429 1.007816 0.000000 19 H 2.688432 1.007491 1.597347 0.000000 20 H 3.249192 1.009807 1.653725 1.639469 0.000000 21 C 2.768025 2.456800 2.548165 2.666668 3.378852 22 O 3.638626 2.530835 2.213866 2.571301 3.526382 23 O 3.005428 3.590206 3.770800 3.768873 4.438268 24 H 3.060628 2.076498 2.359847 2.927947 2.410195 21 22 23 24 21 C 0.000000 22 O 1.257049 0.000000 23 O 1.243008 2.268941 0.000000 24 H 2.180929 2.938097 2.826112 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015753 -0.537118 -0.171837 2 6 0 0.980052 -0.785180 0.935113 3 6 0 -0.444223 -0.468273 0.530987 4 6 0 -1.142564 0.601274 1.107665 5 6 0 -2.468727 0.872990 0.765428 6 6 0 -3.121732 0.068802 -0.179066 7 6 0 -2.443073 -1.005834 -0.767492 8 6 0 -1.120035 -1.266413 -0.406001 9 1 0 -0.613980 -2.112368 -0.861311 10 1 0 -2.955263 -1.627740 -1.492135 11 8 0 -4.418534 0.280988 -0.562286 12 1 0 -4.764768 1.057967 -0.093468 13 1 0 -2.992304 1.705973 1.225087 14 1 0 -0.644548 1.236148 1.832055 15 1 0 1.037043 -1.840330 1.233480 16 1 0 1.250561 -0.192792 1.813790 17 7 0 3.297960 -1.277736 0.148031 18 1 0 3.972588 -1.071236 -0.571641 19 1 0 3.706605 -0.918541 0.995985 20 1 0 3.184436 -2.276838 0.240853 21 6 0 2.430474 0.951150 -0.413577 22 8 0 3.666226 1.121328 -0.568908 23 8 0 1.494820 1.768633 -0.450222 24 1 0 1.678266 -0.972071 -1.114903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9163707 0.3872628 0.3568534 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.4612308427 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.41D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006392 0.000454 0.000518 Ang= -0.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015848 -0.001198 -0.000869 Ang= 1.82 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 6.99D-15 for 1397 625. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-07 for 1551 1539. Iteration 2 A*A^-1 deviation from unit magnitude is 1.11D-14 for 95. Iteration 2 A*A^-1 deviation from orthogonality is 5.84D-15 for 944 336. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 633. Iteration 2 A^-1*A deviation from orthogonality is 6.68D-16 for 1794 272. Error on total polarization charges = 0.00584 SCF Done: E(RB3LYP) = -630.009152843 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000271940 0.001556443 -0.000701130 2 6 -0.000215134 -0.000814273 -0.000393042 3 6 0.002280535 0.000431860 0.001269318 4 6 0.001672181 0.003037025 -0.000302568 5 6 -0.000478332 0.003097831 -0.001845707 6 6 -0.001046517 -0.000295696 -0.000383439 7 6 -0.003457690 -0.002785386 -0.000321499 8 6 0.001807514 -0.002176618 0.002183720 9 1 -0.000761567 0.001016710 -0.000800307 10 1 0.001123879 0.001042063 0.000053377 11 8 0.000180469 -0.000537994 0.000243863 12 1 0.000191156 0.000186033 0.000121658 13 1 0.000427981 -0.000970431 0.000687394 14 1 -0.000821705 -0.001044592 0.000037252 15 1 -0.000190017 0.000608259 0.000716645 16 1 -0.001194752 -0.000861407 0.000683843 17 7 0.009137049 0.000275430 0.007255668 18 1 0.001371404 -0.003317001 -0.015604078 19 1 -0.010595070 -0.008938249 0.005324066 20 1 -0.002324796 0.012167811 0.003929108 21 6 0.000646932 0.003780688 0.001077078 22 8 -0.002748268 -0.002121638 -0.004060689 23 8 0.003372411 -0.004319885 0.000585880 24 1 0.001894276 0.000983018 0.000243589 ------------------------------------------------------------------- Cartesian Forces: Max 0.015604078 RMS 0.003619940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015756272 RMS 0.002560858 Search for a local minimum. Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00232 0.00433 0.00535 0.01877 Eigenvalues --- 0.02217 0.02723 0.02823 0.02832 0.02835 Eigenvalues --- 0.02840 0.02841 0.02845 0.02850 0.03701 Eigenvalues --- 0.03875 0.04443 0.05040 0.05345 0.05575 Eigenvalues --- 0.05962 0.08180 0.09534 0.12920 0.14856 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16036 0.16346 0.18294 0.21985 Eigenvalues --- 0.22213 0.22597 0.23599 0.24143 0.24957 Eigenvalues --- 0.24996 0.25042 0.28339 0.28717 0.29549 Eigenvalues --- 0.30698 0.31955 0.32027 0.32056 0.32069 Eigenvalues --- 0.32097 0.33142 0.33258 0.33297 0.33311 Eigenvalues --- 0.37435 0.50371 0.50660 0.52900 0.53205 Eigenvalues --- 0.54674 0.56221 0.56592 0.57089 0.65662 Eigenvalues --- 0.95388 RFO step: Lambda=-2.81685187D-03 EMin= 2.22352064D-03 Quartic linear search produced a step of -0.00046. Iteration 1 RMS(Cart)= 0.05856085 RMS(Int)= 0.00247854 Iteration 2 RMS(Cart)= 0.00277667 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00001080 RMS(Int)= 0.00001310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90278 0.00192 0.00000 0.00595 0.00595 2.90873 R2 2.86272 0.00193 0.00000 0.00531 0.00531 2.86803 R3 2.95509 0.00360 0.00000 0.01607 0.01606 2.97116 R4 2.06357 0.00178 0.00000 0.00390 0.00390 2.06747 R5 2.86111 0.00140 0.00000 0.00421 0.00422 2.86533 R6 2.07493 0.00081 0.00000 0.00120 0.00120 2.07613 R7 2.06679 0.00153 0.00000 0.00313 0.00313 2.06992 R8 2.64843 -0.00212 0.00000 -0.00046 -0.00046 2.64797 R9 2.65350 -0.00172 0.00000 0.00042 0.00042 2.65392 R10 2.63863 -0.00128 0.00000 0.00091 0.00091 2.63955 R11 2.04913 0.00132 0.00000 0.00248 0.00248 2.05161 R12 2.64912 -0.00239 0.00000 -0.00092 -0.00092 2.64821 R13 2.05214 0.00126 0.00000 0.00238 0.00238 2.05452 R14 2.64674 -0.00133 0.00000 0.00099 0.00099 2.64773 R15 2.58663 0.00047 0.00000 0.00130 0.00130 2.58794 R16 2.63819 -0.00211 0.00000 -0.00053 -0.00053 2.63766 R17 2.04773 0.00149 0.00000 0.00294 0.00294 2.05067 R18 2.05193 0.00146 0.00000 0.00304 0.00304 2.05498 R19 1.83543 -0.00006 0.00000 -0.00006 -0.00006 1.83537 R20 1.90450 0.01576 0.00000 0.04110 0.04110 1.94559 R21 1.90388 0.01482 0.00000 0.03830 0.03830 1.94218 R22 1.90826 0.01296 0.00000 0.03264 0.03264 1.94090 R23 2.37548 0.00522 0.00000 0.00849 0.00849 2.38397 R24 2.34894 0.00506 0.00000 0.00353 0.00354 2.35248 A1 1.91726 -0.00102 0.00000 -0.00509 -0.00507 1.91219 A2 2.03075 0.00126 0.00000 0.00955 0.00953 2.04028 A3 1.92799 -0.00023 0.00000 -0.00065 -0.00067 1.92732 A4 1.84778 -0.00031 0.00000 -0.00696 -0.00694 1.84084 A5 1.82266 0.00083 0.00000 0.00094 0.00094 1.82360 A6 1.90449 -0.00057 0.00000 0.00107 0.00105 1.90554 A7 1.99119 0.00060 0.00000 0.00494 0.00490 1.99609 A8 1.89232 0.00024 0.00000 -0.00453 -0.00452 1.88780 A9 1.90151 -0.00018 0.00000 0.00372 0.00366 1.90518 A10 1.89917 -0.00093 0.00000 -0.00886 -0.00885 1.89032 A11 1.91107 0.00037 0.00000 0.00737 0.00732 1.91839 A12 1.86434 -0.00014 0.00000 -0.00334 -0.00332 1.86102 A13 2.11607 0.00058 0.00000 0.00189 0.00188 2.11795 A14 2.10818 -0.00011 0.00000 -0.00026 -0.00027 2.10792 A15 2.05843 -0.00047 0.00000 -0.00185 -0.00186 2.05657 A16 2.11871 0.00027 0.00000 0.00147 0.00147 2.12018 A17 2.08615 -0.00024 0.00000 -0.00162 -0.00163 2.08453 A18 2.07831 -0.00003 0.00000 0.00014 0.00014 2.07845 A19 2.08969 0.00031 0.00000 0.00000 0.00000 2.08969 A20 2.09837 -0.00011 0.00000 0.00014 0.00014 2.09851 A21 2.09512 -0.00020 0.00000 -0.00014 -0.00014 2.09498 A22 2.09151 -0.00072 0.00000 -0.00112 -0.00112 2.09039 A23 2.14245 0.00007 0.00000 0.00154 0.00154 2.14398 A24 2.04923 0.00066 0.00000 -0.00043 -0.00042 2.04880 A25 2.08706 0.00050 0.00000 0.00068 0.00068 2.08774 A26 2.08549 -0.00061 0.00000 -0.00310 -0.00310 2.08239 A27 2.11061 0.00010 0.00000 0.00241 0.00241 2.11302 A28 2.12093 0.00011 0.00000 0.00079 0.00079 2.12172 A29 2.09248 -0.00041 0.00000 -0.00234 -0.00234 2.09014 A30 2.06976 0.00030 0.00000 0.00156 0.00156 2.07131 A31 1.90350 0.00049 0.00000 0.00435 0.00435 1.90785 A32 1.89191 -0.00272 0.00000 -0.01969 -0.01971 1.87220 A33 1.92487 0.00046 0.00000 0.00178 0.00175 1.92662 A34 1.99102 -0.00061 0.00000 -0.00109 -0.00109 1.98993 A35 1.83015 0.00079 0.00000 -0.00093 -0.00098 1.82916 A36 1.92157 0.00198 0.00000 0.01580 0.01578 1.93735 A37 1.89756 0.00024 0.00000 0.00426 0.00426 1.90182 A38 1.99178 0.00011 0.00000 -0.00185 -0.00184 1.98994 A39 2.01622 0.00250 0.00000 0.01296 0.01296 2.02917 A40 2.27484 -0.00260 0.00000 -0.01110 -0.01110 2.26374 D1 -2.82621 0.00049 0.00000 0.05834 0.05834 -2.76787 D2 -0.70710 -0.00012 0.00000 0.04698 0.04697 -0.66013 D3 1.31574 -0.00026 0.00000 0.04255 0.04253 1.35828 D4 1.35876 0.00081 0.00000 0.06478 0.06479 1.42355 D5 -2.80532 0.00019 0.00000 0.05342 0.05342 -2.75189 D6 -0.78247 0.00005 0.00000 0.04899 0.04899 -0.73349 D7 -0.82468 0.00078 0.00000 0.05618 0.05618 -0.76849 D8 1.29443 0.00016 0.00000 0.04482 0.04482 1.33924 D9 -2.96592 0.00002 0.00000 0.04039 0.04038 -2.92553 D10 -3.10331 0.00042 -0.00001 0.12036 0.12033 -2.98298 D11 -1.10885 0.00010 0.00000 0.10926 0.10926 -0.99960 D12 1.03237 0.00032 -0.00001 0.11543 0.11541 1.14778 D13 -0.89737 0.00114 -0.00001 0.12438 0.12437 -0.77299 D14 1.09709 0.00082 0.00000 0.11328 0.11330 1.21039 D15 -3.04488 0.00104 -0.00001 0.11945 0.11946 -2.92542 D16 1.11213 0.00074 -0.00001 0.12309 0.12307 1.23520 D17 3.10659 0.00042 0.00000 0.11198 0.11199 -3.06461 D18 -1.03538 0.00064 -0.00001 0.11816 0.11815 -0.91723 D19 2.38076 -0.00038 -0.00003 -0.01071 -0.01076 2.37000 D20 -0.78621 -0.00014 0.00004 -0.01041 -0.01039 -0.79660 D21 0.24568 0.00035 -0.00003 -0.00502 -0.00504 0.24064 D22 -2.92129 0.00059 0.00004 -0.00471 -0.00467 -2.92596 D23 -1.70710 -0.00020 -0.00003 -0.00318 -0.00321 -1.71031 D24 1.40912 0.00004 0.00003 -0.00288 -0.00284 1.40628 D25 -1.96194 -0.00013 0.00000 -0.00474 -0.00476 -1.96670 D26 1.21459 -0.00004 0.00000 0.00283 0.00281 1.21740 D27 2.20593 -0.00016 0.00000 0.00423 0.00421 2.21015 D28 -0.90072 -0.00007 0.00000 0.01179 0.01178 -0.88894 D29 0.17408 0.00033 0.00000 0.00913 0.00915 0.18323 D30 -2.93258 0.00042 0.00000 0.01670 0.01672 -2.91585 D31 -3.10916 -0.00001 0.00000 0.00347 0.00347 -3.10569 D32 0.03724 0.00005 0.00000 0.00596 0.00596 0.04320 D33 -0.00154 -0.00009 0.00000 -0.00386 -0.00386 -0.00540 D34 -3.13832 -0.00003 0.00000 -0.00137 -0.00137 -3.13969 D35 3.11644 0.00001 0.00000 -0.00284 -0.00283 3.11360 D36 -0.01785 -0.00003 0.00000 -0.00420 -0.00419 -0.02204 D37 0.00865 0.00008 0.00000 0.00441 0.00441 0.01306 D38 -3.12563 0.00004 0.00000 0.00305 0.00305 -3.12258 D39 -0.00584 0.00005 0.00000 0.00105 0.00105 -0.00480 D40 3.14011 0.00001 0.00000 0.00069 0.00069 3.14080 D41 3.13096 -0.00001 0.00000 -0.00144 -0.00144 3.12952 D42 -0.00627 -0.00005 0.00000 -0.00180 -0.00180 -0.00807 D43 0.00628 0.00000 0.00000 0.00136 0.00135 0.00764 D44 -3.13887 -0.00004 0.00000 -0.00060 -0.00060 -3.13946 D45 -3.13966 0.00003 0.00000 0.00171 0.00171 -3.13795 D46 -0.00163 -0.00001 0.00000 -0.00024 -0.00024 -0.00187 D47 0.00064 -0.00001 0.00000 -0.00083 -0.00083 -0.00019 D48 3.13469 -0.00002 0.00000 -0.00186 -0.00186 3.13283 D49 -3.13759 0.00003 0.00000 0.00101 0.00101 -3.13657 D50 -0.00354 0.00001 0.00000 -0.00001 -0.00001 -0.00355 D51 0.01840 -0.00006 0.00000 -0.00247 -0.00247 0.01593 D52 -3.12667 -0.00010 0.00000 -0.00438 -0.00438 -3.13105 D53 -0.00827 -0.00003 0.00000 -0.00213 -0.00213 -0.01040 D54 3.12611 0.00000 0.00000 -0.00080 -0.00080 3.12530 D55 3.14098 -0.00001 0.00000 -0.00106 -0.00106 3.13992 D56 -0.00783 0.00002 0.00000 0.00027 0.00027 -0.00756 Item Value Threshold Converged? Maximum Force 0.015756 0.000450 NO RMS Force 0.002561 0.000300 NO Maximum Displacement 0.215737 0.001800 NO RMS Displacement 0.058719 0.001200 NO Predicted change in Energy=-1.626476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030371 -0.030707 0.000569 2 6 0 0.004132 -0.018642 1.539368 3 6 0 1.398984 -0.007391 2.133781 4 6 0 1.893953 -1.103631 2.852638 5 6 0 3.162225 -1.079817 3.437389 6 6 0 3.968040 0.058836 3.303341 7 6 0 3.492138 1.168071 2.591831 8 6 0 2.218346 1.127775 2.022572 9 1 0 1.858286 2.002889 1.486781 10 1 0 4.119110 2.048972 2.499613 11 8 0 5.221319 0.150038 3.847805 12 1 0 5.435114 -0.680981 4.302773 13 1 0 3.525892 -1.941653 3.991464 14 1 0 1.282983 -1.995390 2.953402 15 1 0 -0.526295 0.878550 1.886793 16 1 0 -0.555973 -0.880340 1.918261 17 7 0 -1.375297 0.481279 -0.481562 18 1 0 -1.419553 0.315120 -1.496663 19 1 0 -2.136377 -0.087011 -0.089024 20 1 0 -1.549359 1.469486 -0.262381 21 6 0 0.165959 -1.422259 -0.704458 22 8 0 -0.637053 -1.634576 -1.653976 23 8 0 1.092591 -2.132660 -0.272705 24 1 0 0.694595 0.682269 -0.403227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539233 0.000000 3 C 2.567916 1.516267 0.000000 4 C 3.603954 2.544268 1.401246 0.000000 5 C 4.806769 3.834335 2.441006 1.396788 0.000000 6 C 5.186869 4.339375 2.823527 2.419980 1.401371 7 C 4.534289 3.831730 2.443934 2.789776 2.424214 8 C 3.238411 2.539784 1.404394 2.402792 2.786768 9 H 3.148231 2.743581 2.161201 3.393715 3.874043 10 H 5.271478 4.704268 3.429511 3.874901 3.403583 11 O 6.512613 5.707571 4.192005 3.692345 2.433280 12 H 6.985939 6.129491 4.631263 3.849851 2.464546 13 H 5.676792 4.702504 3.422879 2.159267 1.087205 14 H 3.782077 2.746359 2.153457 1.085667 2.145709 15 H 2.151866 1.098640 2.133680 3.274064 4.454742 16 H 2.162331 1.095354 2.151824 2.631550 4.021509 17 N 1.517697 2.497379 3.843885 4.931208 6.195506 18 H 2.071504 3.369831 4.607417 5.648769 6.876293 19 H 2.108663 2.690374 4.176838 5.092194 6.441772 20 H 2.151057 2.806093 4.076210 5.308546 6.510474 21 C 1.572268 2.651619 3.402617 3.967419 5.123453 22 O 2.382851 3.635905 4.597856 5.195908 6.376853 23 O 2.398735 2.989552 3.225186 3.386569 4.376832 24 H 1.094057 2.177543 2.721802 3.902378 4.893310 6 7 8 9 10 6 C 0.000000 7 C 1.401118 0.000000 8 C 2.417525 1.395789 0.000000 9 H 3.395629 2.141852 1.087447 0.000000 10 H 2.151614 1.085165 2.165427 2.477757 0.000000 11 O 1.369476 2.367261 3.647641 4.507491 2.576516 12 H 1.923148 3.181426 4.338031 5.284569 3.526457 13 H 2.161242 3.410352 3.873965 4.961226 4.301467 14 H 3.398799 3.875382 3.390503 4.297463 4.960484 15 H 4.783052 4.090074 2.759276 2.666528 4.829619 16 H 4.823608 4.586599 3.426405 3.785212 5.547544 17 N 6.561646 5.797357 4.427518 4.079917 6.444654 18 H 7.220241 6.447327 5.126377 4.742756 7.046507 19 H 6.985222 6.359434 4.989805 4.775790 7.098914 20 H 6.719078 5.801213 4.419659 3.867316 6.332137 21 C 5.719433 5.351523 4.260477 4.404218 6.159783 22 O 6.974920 6.552246 5.413030 5.414999 7.310397 23 O 5.085172 4.985802 4.143194 4.559040 5.859319 24 H 4.984251 4.127060 2.899103 2.582701 4.692724 11 12 13 14 15 11 O 0.000000 12 H 0.971235 0.000000 13 H 2.696347 2.308969 0.000000 14 H 4.573107 4.559459 2.472064 0.000000 15 H 6.116482 6.618723 5.366880 3.559589 0.000000 16 H 6.177533 6.451261 4.699594 2.386758 1.759421 17 N 7.897371 8.403714 7.064008 4.999932 2.547102 18 H 8.525947 9.033944 7.724636 5.696072 3.544452 19 H 8.348083 8.773150 7.221591 4.958860 2.725532 20 H 8.029735 8.616728 7.449110 5.510789 2.452512 21 C 6.982254 7.306562 5.797465 3.867320 3.533768 22 O 8.232554 8.559405 7.021068 5.004464 4.343398 23 O 6.263841 6.473012 4.913306 3.234634 4.043712 24 H 6.232637 6.817434 5.849319 4.333939 2.602555 16 17 18 19 20 16 H 0.000000 17 N 2.878271 0.000000 18 H 3.719758 1.029563 0.000000 19 H 2.675115 1.027757 1.630029 0.000000 20 H 3.356143 1.027078 1.694952 1.672521 0.000000 21 C 2.773719 2.459393 2.481919 2.731739 3.391156 22 O 3.651893 2.529111 2.106743 2.663082 3.521937 23 O 3.014365 3.600940 3.714911 3.826833 4.467154 24 H 3.065123 2.081102 2.408324 2.950410 2.382201 21 22 23 24 21 C 0.000000 22 O 1.261543 0.000000 23 O 1.244880 2.268846 0.000000 24 H 2.190716 2.950496 2.845921 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.002049 -0.533944 -0.165970 2 6 0 0.960090 -0.738468 0.948358 3 6 0 -0.466589 -0.434959 0.534189 4 6 0 -1.167139 0.651580 1.074700 5 6 0 -2.495289 0.908802 0.727038 6 6 0 -3.149389 0.070946 -0.186193 7 6 0 -2.469469 -1.023548 -0.736578 8 6 0 -1.145339 -1.268697 -0.369416 9 1 0 -0.637177 -2.131214 -0.794122 10 1 0 -2.985719 -1.672251 -1.436760 11 8 0 -4.448480 0.265204 -0.573608 12 1 0 -4.800634 1.055299 -0.131979 13 1 0 -3.019880 1.757304 1.159315 14 1 0 -0.666991 1.313982 1.774520 15 1 0 1.009132 -1.786295 1.274953 16 1 0 1.235287 -0.126975 1.814467 17 7 0 3.250782 -1.335534 0.152657 18 1 0 3.974286 -1.056294 -0.524519 19 1 0 3.628330 -1.061278 1.068367 20 1 0 3.108793 -2.352685 0.141181 21 6 0 2.499546 0.936873 -0.413401 22 8 0 3.747736 1.037819 -0.566117 23 8 0 1.619256 1.815981 -0.457952 24 1 0 1.640176 -0.954402 -1.108957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097686 0.3806106 0.3498724 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 766.9577275358 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.41D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.009684 0.001795 0.005031 Ang= 1.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1818 1482. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-12 for 1730 1706. Error on total polarization charges = 0.00601 SCF Done: E(RB3LYP) = -630.010838123 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001564006 0.000372692 -0.001553273 2 6 0.000417329 -0.000339128 -0.000537408 3 6 0.001318168 -0.000627633 0.001120967 4 6 0.001012653 0.001621559 -0.000990434 5 6 -0.000200142 0.002180635 -0.001388586 6 6 -0.000657897 -0.000283663 0.000033803 7 6 -0.002511372 -0.002087156 -0.000246027 8 6 0.001524036 -0.001071093 0.001042454 9 1 -0.000219050 0.000264373 -0.000201461 10 1 0.000248242 0.000332115 0.000001215 11 8 -0.000375727 -0.000148916 -0.000229913 12 1 -0.000207299 -0.000011143 -0.000015938 13 1 0.000055070 -0.000275193 0.000191294 14 1 -0.000301477 -0.000490300 0.000096083 15 1 -0.000238480 0.000112520 0.000391096 16 1 -0.000003968 -0.000383945 0.000029866 17 7 -0.003200724 0.001314026 0.001474630 18 1 0.001209325 -0.002777005 0.000725285 19 1 0.001465103 0.003034666 -0.000020286 20 1 0.000347555 -0.002206854 -0.000548743 21 6 0.000283728 0.001430150 -0.000611359 22 8 -0.000076843 0.000455250 -0.000866158 23 8 0.000671186 -0.000094180 0.001650213 24 1 0.001004590 -0.000321778 0.000452681 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200724 RMS 0.001092855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003075878 RMS 0.000844712 Search for a local minimum. Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 DE= -1.69D-03 DEPred=-1.63D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 7.1352D-01 1.1800D+00 Trust test= 1.04D+00 RLast= 3.93D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00246 0.00449 0.00534 0.01890 Eigenvalues --- 0.02217 0.02723 0.02823 0.02832 0.02836 Eigenvalues --- 0.02840 0.02841 0.02845 0.02850 0.03693 Eigenvalues --- 0.03908 0.04484 0.05057 0.05350 0.05634 Eigenvalues --- 0.06027 0.08330 0.09590 0.12967 0.14252 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16093 0.16400 0.18454 0.21995 Eigenvalues --- 0.22310 0.22796 0.23749 0.24339 0.24996 Eigenvalues --- 0.25032 0.25180 0.28334 0.28998 0.29535 Eigenvalues --- 0.30736 0.31834 0.31965 0.32047 0.32072 Eigenvalues --- 0.32073 0.33148 0.33259 0.33301 0.33311 Eigenvalues --- 0.49641 0.50411 0.50662 0.52794 0.53210 Eigenvalues --- 0.53912 0.56246 0.56568 0.56899 0.66092 Eigenvalues --- 0.94638 RFO step: Lambda=-2.20676298D-03 EMin= 1.43043811D-03 Quartic linear search produced a step of 0.25066. Iteration 1 RMS(Cart)= 0.07014195 RMS(Int)= 0.01313225 Iteration 2 RMS(Cart)= 0.01399797 RMS(Int)= 0.00034271 Iteration 3 RMS(Cart)= 0.00033789 RMS(Int)= 0.00005807 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90873 -0.00077 0.00149 -0.00061 0.00088 2.90961 R2 2.86803 -0.00057 0.00133 -0.00049 0.00084 2.86887 R3 2.97116 -0.00154 0.00403 0.00281 0.00683 2.97799 R4 2.06747 0.00028 0.00098 0.00157 0.00254 2.07001 R5 2.86533 -0.00050 0.00106 0.00001 0.00107 2.86640 R6 2.07613 0.00034 0.00030 0.00090 0.00120 2.07733 R7 2.06992 0.00031 0.00079 0.00141 0.00220 2.07212 R8 2.64797 -0.00207 -0.00011 -0.00176 -0.00187 2.64610 R9 2.65392 -0.00153 0.00011 -0.00034 -0.00023 2.65369 R10 2.63955 -0.00153 0.00023 -0.00030 -0.00007 2.63948 R11 2.05161 0.00058 0.00062 0.00202 0.00264 2.05425 R12 2.64821 -0.00217 -0.00023 -0.00203 -0.00227 2.64594 R13 2.05452 0.00033 0.00060 0.00131 0.00191 2.05643 R14 2.64773 -0.00141 0.00025 0.00000 0.00025 2.64798 R15 2.58794 -0.00064 0.00033 -0.00033 0.00000 2.58793 R16 2.63766 -0.00247 -0.00013 -0.00257 -0.00270 2.63496 R17 2.05067 0.00042 0.00074 0.00174 0.00247 2.05314 R18 2.05498 0.00039 0.00076 0.00176 0.00253 2.05750 R19 1.83537 -0.00005 -0.00002 -0.00011 -0.00013 1.83524 R20 1.94559 -0.00032 0.01030 0.01147 0.02177 1.96736 R21 1.94218 -0.00277 0.00960 0.00254 0.01214 1.95432 R22 1.94090 -0.00230 0.00818 0.00187 0.01005 1.95095 R23 2.38397 0.00062 0.00213 0.00599 0.00812 2.39209 R24 2.35248 0.00113 0.00089 0.00097 0.00186 2.35434 A1 1.91219 0.00078 -0.00127 0.00760 0.00631 1.91851 A2 2.04028 -0.00127 0.00239 -0.00648 -0.00412 2.03616 A3 1.92732 0.00019 -0.00017 -0.00063 -0.00093 1.92639 A4 1.84084 0.00050 -0.00174 0.00030 -0.00140 1.83944 A5 1.82360 0.00031 0.00024 0.01326 0.01348 1.83708 A6 1.90554 -0.00032 0.00026 -0.01148 -0.01123 1.89431 A7 1.99609 -0.00209 0.00123 -0.00792 -0.00671 1.98939 A8 1.88780 0.00107 -0.00113 0.00760 0.00648 1.89428 A9 1.90518 0.00028 0.00092 -0.00261 -0.00172 1.90346 A10 1.89032 0.00066 -0.00222 0.00434 0.00214 1.89246 A11 1.91839 0.00049 0.00183 -0.00127 0.00054 1.91892 A12 1.86102 -0.00029 -0.00083 0.00064 -0.00019 1.86083 A13 2.11795 0.00003 0.00047 0.00088 0.00134 2.11929 A14 2.10792 -0.00016 -0.00007 -0.00055 -0.00064 2.10728 A15 2.05657 0.00014 -0.00047 0.00005 -0.00042 2.05615 A16 2.12018 -0.00017 0.00037 -0.00002 0.00035 2.12054 A17 2.08453 0.00013 -0.00041 -0.00012 -0.00053 2.08400 A18 2.07845 0.00004 0.00004 0.00013 0.00017 2.07862 A19 2.08969 0.00020 0.00000 0.00040 0.00040 2.09009 A20 2.09851 -0.00014 0.00003 -0.00049 -0.00045 2.09806 A21 2.09498 -0.00005 -0.00003 0.00009 0.00005 2.09503 A22 2.09039 -0.00032 -0.00028 -0.00101 -0.00130 2.08909 A23 2.14398 -0.00014 0.00039 0.00069 0.00108 2.14506 A24 2.04880 0.00046 -0.00011 0.00033 0.00023 2.04903 A25 2.08774 0.00035 0.00017 0.00113 0.00130 2.08904 A26 2.08239 -0.00020 -0.00078 -0.00205 -0.00282 2.07957 A27 2.11302 -0.00015 0.00060 0.00092 0.00152 2.11455 A28 2.12172 -0.00020 0.00020 -0.00052 -0.00032 2.12140 A29 2.09014 0.00000 -0.00059 -0.00106 -0.00165 2.08849 A30 2.07131 0.00020 0.00039 0.00158 0.00197 2.07329 A31 1.90785 -0.00035 0.00109 0.00008 0.00117 1.90902 A32 1.87220 -0.00308 -0.00494 -0.02830 -0.03326 1.83894 A33 1.92662 0.00116 0.00044 0.00653 0.00693 1.93355 A34 1.98993 0.00052 -0.00027 0.00466 0.00439 1.99431 A35 1.82916 0.00061 -0.00025 -0.00036 -0.00066 1.82850 A36 1.93735 0.00176 0.00396 0.02077 0.02476 1.96211 A37 1.90182 -0.00093 0.00107 -0.00366 -0.00263 1.89919 A38 1.98994 0.00046 -0.00046 -0.00074 -0.00155 1.98839 A39 2.02917 -0.00163 0.00325 -0.00113 0.00177 2.03095 A40 2.26374 0.00117 -0.00278 0.00069 -0.00244 2.26130 D1 -2.76787 -0.00055 0.01462 -0.01266 0.00197 -2.76590 D2 -0.66013 -0.00029 0.01177 -0.00678 0.00498 -0.65515 D3 1.35828 0.00009 0.01066 -0.00329 0.00737 1.36564 D4 1.42355 -0.00093 0.01624 -0.01451 0.00175 1.42530 D5 -2.75189 -0.00068 0.01339 -0.00863 0.00476 -2.74713 D6 -0.73349 -0.00029 0.01228 -0.00514 0.00714 -0.72635 D7 -0.76849 0.00039 0.01408 0.00732 0.02141 -0.74708 D8 1.33924 0.00064 0.01123 0.01320 0.02442 1.36367 D9 -2.92553 0.00103 0.01012 0.01669 0.02680 -2.89873 D10 -2.98298 0.00155 0.03016 0.21909 0.24925 -2.73373 D11 -0.99960 0.00118 0.02739 0.20662 0.23403 -0.76556 D12 1.14778 0.00123 0.02893 0.21026 0.23923 1.38701 D13 -0.77299 0.00080 0.03118 0.21598 0.24714 -0.52585 D14 1.21039 0.00043 0.02840 0.20351 0.23192 1.44231 D15 -2.92542 0.00047 0.02994 0.20715 0.23712 -2.68830 D16 1.23520 0.00078 0.03085 0.20894 0.23974 1.47494 D17 -3.06461 0.00041 0.02807 0.19647 0.22452 -2.84008 D18 -0.91723 0.00045 0.02962 0.20011 0.22971 -0.68751 D19 2.37000 0.00103 -0.00270 0.10449 0.10176 2.47176 D20 -0.79660 0.00104 -0.00260 0.06002 0.05740 -0.73920 D21 0.24064 0.00045 -0.00126 0.09860 0.09733 0.33797 D22 -2.92596 0.00046 -0.00117 0.05413 0.05297 -2.87299 D23 -1.71031 -0.00001 -0.00080 0.08828 0.08749 -1.62281 D24 1.40628 0.00000 -0.00071 0.04381 0.04313 1.44941 D25 -1.96670 0.00076 -0.00119 0.03925 0.03805 -1.92864 D26 1.21740 0.00046 0.00071 0.02833 0.02903 1.24643 D27 2.21015 0.00028 0.00106 0.03158 0.03264 2.24278 D28 -0.88894 -0.00002 0.00295 0.02066 0.02361 -0.86533 D29 0.18323 -0.00001 0.00229 0.02905 0.03135 0.21459 D30 -2.91585 -0.00031 0.00419 0.01813 0.02233 -2.89353 D31 -3.10569 -0.00021 0.00087 -0.00751 -0.00664 -3.11234 D32 0.04320 -0.00020 0.00149 -0.00645 -0.00496 0.03824 D33 -0.00540 0.00007 -0.00097 0.00309 0.00212 -0.00328 D34 -3.13969 0.00008 -0.00034 0.00415 0.00381 -3.13588 D35 3.11360 0.00019 -0.00071 0.00703 0.00631 3.11992 D36 -0.02204 0.00018 -0.00105 0.00651 0.00546 -0.01658 D37 0.01306 -0.00010 0.00110 -0.00354 -0.00244 0.01062 D38 -3.12258 -0.00011 0.00076 -0.00406 -0.00330 -3.12587 D39 -0.00480 0.00000 0.00026 -0.00062 -0.00036 -0.00515 D40 3.14080 -0.00003 0.00017 -0.00135 -0.00118 3.13963 D41 3.12952 -0.00001 -0.00036 -0.00167 -0.00204 3.12748 D42 -0.00807 -0.00004 -0.00045 -0.00240 -0.00286 -0.01092 D43 0.00764 -0.00006 0.00034 -0.00152 -0.00118 0.00646 D44 -3.13946 0.00001 -0.00015 0.00025 0.00010 -3.13936 D45 -3.13795 -0.00002 0.00043 -0.00079 -0.00037 -3.13832 D46 -0.00187 0.00004 -0.00006 0.00098 0.00092 -0.00095 D47 -0.00019 0.00003 -0.00021 0.00109 0.00089 0.00069 D48 3.13283 0.00006 -0.00047 0.00178 0.00131 3.13414 D49 -3.13657 -0.00002 0.00025 -0.00059 -0.00033 -3.13691 D50 -0.00355 0.00000 0.00000 0.00009 0.00009 -0.00346 D51 0.01593 -0.00008 -0.00062 -0.00431 -0.00493 0.01100 D52 -3.13105 -0.00002 -0.00110 -0.00258 -0.00368 -3.13473 D53 -0.01040 0.00005 -0.00053 0.00150 0.00096 -0.00944 D54 3.12530 0.00006 -0.00020 0.00200 0.00180 3.12710 D55 3.13992 0.00002 -0.00027 0.00082 0.00055 3.14047 D56 -0.00756 0.00003 0.00007 0.00132 0.00139 -0.00617 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.433942 0.001800 NO RMS Displacement 0.079844 0.001200 NO Predicted change in Energy=-1.641426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031507 -0.027970 0.009826 2 6 0 -0.006334 -0.012080 1.549235 3 6 0 1.389428 -0.001331 2.142967 4 6 0 1.901144 -1.111850 2.825325 5 6 0 3.172923 -1.091361 3.402448 6 6 0 3.965283 0.058239 3.297257 7 6 0 3.472207 1.181626 2.620223 8 6 0 2.196664 1.144602 2.058210 9 1 0 1.822851 2.030424 1.547298 10 1 0 4.091786 2.071350 2.549956 11 8 0 5.221230 0.147924 3.835788 12 1 0 5.446804 -0.691507 4.268965 13 1 0 3.549139 -1.965857 3.929638 14 1 0 1.300329 -2.014537 2.902017 15 1 0 -0.539349 0.883760 1.898193 16 1 0 -0.566223 -0.876563 1.925458 17 7 0 -1.369266 0.486160 -0.491004 18 1 0 -1.478886 0.085488 -1.445622 19 1 0 -2.146881 0.079653 0.056355 20 1 0 -1.458472 1.514666 -0.483020 21 6 0 0.165725 -1.427964 -0.686255 22 8 0 -0.553952 -1.596268 -1.713915 23 8 0 1.045528 -2.166576 -0.203991 24 1 0 0.713219 0.668201 -0.390966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539697 0.000000 3 C 2.563212 1.516833 0.000000 4 C 3.582872 2.544871 1.400257 0.000000 5 C 4.786341 3.834961 2.440352 1.396751 0.000000 6 C 5.175806 4.339847 2.823290 2.419194 1.400171 7 C 4.533576 3.830431 2.442362 2.787532 2.422378 8 C 3.245851 2.539718 1.404270 2.401535 2.785604 9 H 3.168509 2.741850 2.161181 3.393135 3.874251 10 H 5.278348 4.704967 3.429925 3.873951 3.402028 11 O 6.500783 5.708008 4.191734 3.692023 2.432935 12 H 6.970828 6.131498 4.632334 3.851297 2.466023 13 H 5.651669 4.703717 3.422852 2.159797 1.088215 14 H 3.753000 2.747220 2.153391 1.087062 2.146927 15 H 2.157565 1.099275 2.136230 3.286037 4.465966 16 H 2.162332 1.096518 2.153582 2.636859 4.026022 17 N 1.518143 2.503678 3.845236 4.924150 6.187005 18 H 2.055749 3.338727 4.594859 5.576666 6.821150 19 H 2.118620 2.611331 4.106822 5.047116 6.392803 20 H 2.158437 2.927408 4.159878 5.397291 6.583165 21 C 1.575885 2.651744 3.396649 3.929733 5.086653 22 O 2.388260 3.668472 4.603920 5.183325 6.349937 23 O 2.404029 2.970197 3.211661 3.319832 4.322997 24 H 1.095402 2.178284 2.706723 3.863195 4.851412 6 7 8 9 10 6 C 0.000000 7 C 1.401248 0.000000 8 C 2.417320 1.394360 0.000000 9 H 3.397335 2.142896 1.088783 0.000000 10 H 2.151064 1.086473 2.166141 2.480941 0.000000 11 O 1.369475 2.367535 3.647075 4.508878 2.574602 12 H 1.923861 3.182139 4.338450 5.286721 3.524832 13 H 2.161030 3.409859 3.873808 4.962447 4.300817 14 H 3.399205 3.874522 3.390513 4.297673 4.960912 15 H 4.788588 4.086885 2.753072 2.649141 4.825202 16 H 4.825996 4.585604 3.425825 3.781700 5.547724 17 N 6.556787 5.796833 4.432594 4.090115 6.448516 18 H 7.220431 6.499687 5.187314 4.862285 7.137274 19 H 6.918270 6.273907 4.899787 4.667674 7.007558 20 H 6.769697 5.835463 4.467081 3.892978 6.349347 21 C 5.702089 5.354959 4.274915 4.437936 6.175129 22 O 6.947858 6.535396 5.413610 5.425642 7.294854 23 O 5.072821 5.007536 4.172117 4.613681 5.901180 24 H 4.954893 4.116173 2.902763 2.616066 4.693886 11 12 13 14 15 11 O 0.000000 12 H 0.971169 0.000000 13 H 2.696807 2.310897 0.000000 14 H 4.574017 4.562040 2.472958 0.000000 15 H 6.122091 6.628427 5.381712 3.576619 0.000000 16 H 6.180093 6.456220 4.705264 2.394299 1.760740 17 N 7.891146 8.396608 7.053026 4.989270 2.560295 18 H 8.531632 9.012514 7.640842 5.571006 3.563856 19 H 8.281174 8.718074 7.185477 4.936262 2.573542 20 H 8.070843 8.667837 7.527401 5.614689 2.629260 21 C 6.963507 7.279174 5.748329 3.808817 3.538442 22 O 8.197203 8.521885 6.987249 4.992007 4.381561 23 O 6.254056 6.446270 4.836863 3.120149 4.029338 24 H 6.201477 6.780162 5.800718 4.287834 2.618328 16 17 18 19 20 16 H 0.000000 17 N 2.888110 0.000000 18 H 3.622523 1.041081 0.000000 19 H 2.627998 1.034182 1.643833 0.000000 20 H 3.509252 1.032398 1.723244 1.680504 0.000000 21 C 2.767822 2.461339 2.360491 2.858763 3.367253 22 O 3.709873 2.548873 1.937984 2.912041 3.465713 23 O 2.965878 3.598696 3.603623 3.912135 4.460876 24 H 3.064163 2.092819 2.501435 2.954091 2.332641 21 22 23 24 21 C 0.000000 22 O 1.265838 0.000000 23 O 1.245865 2.272324 0.000000 24 H 2.186517 2.912685 2.860306 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.998186 -0.536032 -0.157958 2 6 0 0.960282 -0.751033 0.958823 3 6 0 -0.465827 -0.445168 0.542358 4 6 0 -1.153782 0.662584 1.052575 5 6 0 -2.478451 0.926267 0.696716 6 6 0 -3.141451 0.073701 -0.194374 7 6 0 -2.472441 -1.041697 -0.715728 8 6 0 -1.152866 -1.292780 -0.341669 9 1 0 -0.651586 -2.171137 -0.744975 10 1 0 -2.997618 -1.701235 -1.401019 11 8 0 -4.437722 0.272386 -0.588923 12 1 0 -4.783896 1.075102 -0.165863 13 1 0 -2.993707 1.792363 1.107325 14 1 0 -0.645078 1.338889 1.734879 15 1 0 1.009830 -1.799717 1.284728 16 1 0 1.235915 -0.139680 1.826362 17 7 0 3.253145 -1.336283 0.141101 18 1 0 4.016085 -0.858564 -0.381926 19 1 0 3.518397 -1.244532 1.136468 20 1 0 3.182844 -2.339170 -0.093680 21 6 0 2.490605 0.942756 -0.390600 22 8 0 3.723451 1.036625 -0.661936 23 8 0 1.615241 1.828730 -0.359480 24 1 0 1.623511 -0.931847 -1.108145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8921304 0.3829397 0.3507299 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 767.1840124295 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.39D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000779 -0.000375 -0.000004 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10738992. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 5.56D-15 for 1618 1415. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 1556. Iteration 1 A^-1*A deviation from orthogonality is 7.93D-12 for 1655 1606. Error on total polarization charges = 0.00602 SCF Done: E(RB3LYP) = -630.012721553 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.003090633 -0.000945509 -0.000004619 2 6 0.000880996 -0.000412008 -0.000143726 3 6 0.000775835 -0.000407142 0.001133254 4 6 0.000422042 0.000177554 -0.000237311 5 6 -0.000327714 0.000898730 -0.000653525 6 6 -0.000497304 0.000221392 -0.000192389 7 6 -0.000529201 -0.001020038 0.000159206 8 6 0.000222733 -0.000317403 0.000183806 9 1 0.000169822 -0.000331751 0.000305451 10 1 -0.000378608 -0.000251560 -0.000036901 11 8 -0.000311824 0.000067302 -0.000228102 12 1 -0.000315082 -0.000126089 -0.000052659 13 1 -0.000155500 0.000235939 -0.000158680 14 1 0.000360816 0.000443055 0.000029146 15 1 0.000261005 -0.000098949 -0.000537515 16 1 0.000482635 0.000221353 -0.000213492 17 7 -0.007227082 0.001233815 0.003635858 18 1 0.004703005 -0.001282516 0.000706802 19 1 0.005186636 0.005948373 -0.002000773 20 1 -0.000353372 -0.007690195 -0.000688963 21 6 0.004744849 0.003174225 -0.004627134 22 8 -0.000908183 0.000612418 0.002947597 23 8 -0.003537439 0.000569709 0.000542401 24 1 -0.000578431 -0.000920703 0.000132267 ------------------------------------------------------------------- Cartesian Forces: Max 0.007690195 RMS 0.002089178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007640088 RMS 0.001564021 Search for a local minimum. Step number 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.88D-03 DEPred=-1.64D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 1.2000D+00 2.2290D+00 Trust test= 1.15D+00 RLast= 7.43D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00250 0.00475 0.00531 0.01886 Eigenvalues --- 0.02216 0.02723 0.02823 0.02832 0.02836 Eigenvalues --- 0.02840 0.02841 0.02846 0.02850 0.03760 Eigenvalues --- 0.03971 0.04276 0.05095 0.05345 0.05806 Eigenvalues --- 0.06228 0.08818 0.09536 0.12930 0.14388 Eigenvalues --- 0.15893 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16122 0.17497 0.19754 0.21990 Eigenvalues --- 0.22553 0.23242 0.23846 0.24616 0.25022 Eigenvalues --- 0.25033 0.26238 0.28380 0.29090 0.30026 Eigenvalues --- 0.30736 0.31776 0.32018 0.32066 0.32072 Eigenvalues --- 0.32872 0.33240 0.33284 0.33311 0.35073 Eigenvalues --- 0.50261 0.50385 0.50774 0.53081 0.53217 Eigenvalues --- 0.55426 0.56226 0.56633 0.57623 0.66332 Eigenvalues --- 0.96187 RFO step: Lambda=-1.64267013D-03 EMin= 7.20636588D-04 Quartic linear search produced a step of 0.40737. Iteration 1 RMS(Cart)= 0.07389599 RMS(Int)= 0.01084250 Iteration 2 RMS(Cart)= 0.01197544 RMS(Int)= 0.00025377 Iteration 3 RMS(Cart)= 0.00024201 RMS(Int)= 0.00007660 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90961 -0.00065 0.00036 -0.00126 -0.00090 2.90871 R2 2.86887 -0.00319 0.00034 -0.00892 -0.00857 2.86030 R3 2.97799 -0.00331 0.00278 -0.00385 -0.00107 2.97692 R4 2.07001 -0.00103 0.00104 -0.00075 0.00028 2.07029 R5 2.86640 -0.00042 0.00044 -0.00028 0.00016 2.86656 R6 2.07733 -0.00037 0.00049 -0.00043 0.00006 2.07738 R7 2.07212 -0.00050 0.00090 0.00014 0.00103 2.07315 R8 2.64610 -0.00123 -0.00076 -0.00295 -0.00371 2.64239 R9 2.65369 -0.00115 -0.00010 -0.00188 -0.00197 2.65171 R10 2.63948 -0.00137 -0.00003 -0.00208 -0.00211 2.63737 R11 2.05425 -0.00057 0.00107 -0.00002 0.00106 2.05531 R12 2.64594 -0.00121 -0.00092 -0.00325 -0.00418 2.64176 R13 2.05643 -0.00032 0.00078 0.00025 0.00102 2.05745 R14 2.64798 -0.00135 0.00010 -0.00188 -0.00178 2.64619 R15 2.58793 -0.00069 0.00000 -0.00109 -0.00109 2.58684 R16 2.63496 -0.00140 -0.00110 -0.00362 -0.00472 2.63024 R17 2.05314 -0.00042 0.00101 0.00038 0.00139 2.05453 R18 2.05750 -0.00047 0.00103 0.00034 0.00137 2.05887 R19 1.83524 0.00001 -0.00005 -0.00002 -0.00007 1.83517 R20 1.96736 -0.00064 0.00887 0.01575 0.02462 1.99198 R21 1.95432 -0.00730 0.00495 -0.00851 -0.00356 1.95076 R22 1.95095 -0.00764 0.00410 -0.01152 -0.00743 1.94352 R23 2.39209 -0.00196 0.00331 0.00379 0.00710 2.39918 R24 2.35434 -0.00262 0.00076 -0.00376 -0.00300 2.35135 A1 1.91851 0.00259 0.00257 0.01652 0.01899 1.93750 A2 2.03616 0.00137 -0.00168 0.00515 0.00361 2.03977 A3 1.92639 -0.00071 -0.00038 0.00439 0.00372 1.93010 A4 1.83944 -0.00362 -0.00057 -0.02430 -0.02485 1.81459 A5 1.83708 0.00022 0.00549 0.00783 0.01300 1.85008 A6 1.89431 -0.00004 -0.00458 -0.01028 -0.01479 1.87952 A7 1.98939 0.00065 -0.00273 -0.00016 -0.00290 1.98649 A8 1.89428 -0.00043 0.00264 -0.00100 0.00164 1.89592 A9 1.90346 -0.00020 -0.00070 -0.00110 -0.00181 1.90165 A10 1.89246 -0.00001 0.00087 0.00015 0.00103 1.89349 A11 1.91892 -0.00031 0.00022 0.00011 0.00031 1.91923 A12 1.86083 0.00029 -0.00008 0.00217 0.00209 1.86293 A13 2.11929 0.00031 0.00055 0.00208 0.00261 2.12190 A14 2.10728 -0.00046 -0.00026 -0.00214 -0.00242 2.10487 A15 2.05615 0.00016 -0.00017 0.00018 0.00000 2.05615 A16 2.12054 -0.00024 0.00014 -0.00049 -0.00034 2.12019 A17 2.08400 0.00020 -0.00022 0.00035 0.00013 2.08413 A18 2.07862 0.00004 0.00007 0.00014 0.00021 2.07882 A19 2.09009 0.00017 0.00016 0.00077 0.00094 2.09103 A20 2.09806 -0.00014 -0.00018 -0.00074 -0.00093 2.09713 A21 2.09503 -0.00004 0.00002 -0.00003 -0.00001 2.09502 A22 2.08909 -0.00004 -0.00053 -0.00087 -0.00140 2.08770 A23 2.14506 -0.00030 0.00044 -0.00031 0.00013 2.14518 A24 2.04903 0.00034 0.00009 0.00118 0.00127 2.05030 A25 2.08904 0.00003 0.00053 0.00073 0.00126 2.09030 A26 2.07957 0.00016 -0.00115 -0.00087 -0.00202 2.07754 A27 2.11455 -0.00020 0.00062 0.00014 0.00076 2.11530 A28 2.12140 -0.00008 -0.00013 -0.00032 -0.00045 2.12095 A29 2.08849 0.00009 -0.00067 -0.00079 -0.00147 2.08702 A30 2.07329 -0.00001 0.00080 0.00111 0.00191 2.07520 A31 1.90902 -0.00063 0.00048 -0.00228 -0.00180 1.90722 A32 1.83894 -0.00691 -0.01355 -0.06118 -0.07467 1.76427 A33 1.93355 0.00160 0.00282 0.01598 0.01875 1.95230 A34 1.99431 0.00218 0.00179 0.01203 0.01363 2.00794 A35 1.82850 0.00323 -0.00027 0.02387 0.02386 1.85236 A36 1.96211 0.00192 0.01009 0.01789 0.02786 1.98997 A37 1.89919 -0.00190 -0.00107 -0.00772 -0.00902 1.89017 A38 1.98839 -0.00192 -0.00063 -0.00922 -0.01000 1.97838 A39 2.03095 0.00105 0.00072 0.00720 0.00777 2.03871 A40 2.26130 0.00111 -0.00100 0.00269 0.00154 2.26284 D1 -2.76590 -0.00111 0.00080 0.00841 0.00922 -2.75667 D2 -0.65515 -0.00102 0.00203 0.00778 0.00981 -0.64533 D3 1.36564 -0.00102 0.00300 0.00921 0.01222 1.37786 D4 1.42530 0.00067 0.00071 0.02393 0.02464 1.44995 D5 -2.74713 0.00077 0.00194 0.02330 0.02523 -2.72190 D6 -0.72635 0.00077 0.00291 0.02473 0.02764 -0.69871 D7 -0.74708 0.00026 0.00872 0.03015 0.03887 -0.70821 D8 1.36367 0.00036 0.00995 0.02952 0.03946 1.40313 D9 -2.89873 0.00036 0.01092 0.03095 0.04186 -2.85687 D10 -2.73373 -0.00019 0.10154 0.12938 0.23116 -2.50257 D11 -0.76556 0.00066 0.09534 0.13223 0.22756 -0.53800 D12 1.38701 0.00102 0.09746 0.14361 0.24122 1.62823 D13 -0.52585 0.00070 0.10068 0.12988 0.23066 -0.29519 D14 1.44231 0.00155 0.09448 0.13272 0.22707 1.66938 D15 -2.68830 0.00191 0.09660 0.14411 0.24073 -2.44757 D16 1.47494 -0.00080 0.09766 0.11134 0.20898 1.68391 D17 -2.84008 0.00005 0.09146 0.11418 0.20538 -2.63470 D18 -0.68751 0.00041 0.09358 0.12557 0.21904 -0.46847 D19 2.47176 -0.00106 0.04145 0.01517 0.05664 2.52840 D20 -0.73920 0.00221 0.02338 0.02445 0.04786 -0.69134 D21 0.33797 -0.00250 0.03965 0.00920 0.04894 0.38691 D22 -2.87299 0.00076 0.02158 0.01848 0.04015 -2.83284 D23 -1.62281 -0.00100 0.03564 0.01631 0.05184 -1.57097 D24 1.44941 0.00226 0.01757 0.02559 0.04306 1.49246 D25 -1.92864 0.00010 0.01550 0.02122 0.03672 -1.89192 D26 1.24643 0.00004 0.01183 0.01677 0.02859 1.27502 D27 2.24278 0.00024 0.01329 0.02249 0.03579 2.27857 D28 -0.86533 0.00018 0.00962 0.01804 0.02766 -0.83767 D29 0.21459 0.00007 0.01277 0.01974 0.03252 0.24710 D30 -2.89353 0.00001 0.00910 0.01530 0.02439 -2.86914 D31 -3.11234 -0.00001 -0.00271 -0.00291 -0.00562 -3.11796 D32 0.03824 -0.00005 -0.00202 -0.00280 -0.00483 0.03341 D33 -0.00328 0.00003 0.00086 0.00137 0.00224 -0.00104 D34 -3.13588 0.00000 0.00155 0.00147 0.00303 -3.13286 D35 3.11992 0.00002 0.00257 0.00269 0.00525 3.12517 D36 -0.01658 0.00007 0.00222 0.00364 0.00586 -0.01072 D37 0.01062 -0.00004 -0.00099 -0.00164 -0.00263 0.00799 D38 -3.12587 0.00001 -0.00134 -0.00069 -0.00202 -3.12790 D39 -0.00515 0.00000 -0.00015 0.00004 -0.00010 -0.00525 D40 3.13963 -0.00003 -0.00048 -0.00138 -0.00186 3.13777 D41 3.12748 0.00004 -0.00083 -0.00006 -0.00089 3.12659 D42 -0.01092 0.00000 -0.00116 -0.00148 -0.00264 -0.01357 D43 0.00646 -0.00003 -0.00048 -0.00125 -0.00173 0.00473 D44 -3.13936 -0.00002 0.00004 -0.00063 -0.00059 -3.13995 D45 -3.13832 0.00000 -0.00015 0.00017 0.00002 -3.13830 D46 -0.00095 0.00002 0.00037 0.00079 0.00116 0.00022 D47 0.00069 0.00002 0.00036 0.00099 0.00135 0.00205 D48 3.13414 0.00000 0.00053 0.00041 0.00094 3.13508 D49 -3.13691 0.00001 -0.00014 0.00041 0.00028 -3.13663 D50 -0.00346 -0.00001 0.00004 -0.00017 -0.00014 -0.00360 D51 0.01100 -0.00004 -0.00201 -0.00408 -0.00609 0.00491 D52 -3.13473 -0.00003 -0.00150 -0.00348 -0.00498 -3.13970 D53 -0.00944 0.00001 0.00039 0.00048 0.00087 -0.00857 D54 3.12710 -0.00003 0.00073 -0.00047 0.00025 3.12736 D55 3.14047 0.00003 0.00022 0.00108 0.00130 -3.14142 D56 -0.00617 -0.00002 0.00057 0.00013 0.00069 -0.00548 Item Value Threshold Converged? Maximum Force 0.007640 0.000450 NO RMS Force 0.001564 0.000300 NO Maximum Displacement 0.450926 0.001800 NO RMS Displacement 0.080931 0.001200 NO Predicted change in Energy=-1.784620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031725 -0.026668 0.022962 2 6 0 -0.010825 -0.012599 1.561977 3 6 0 1.385075 0.000324 2.155551 4 6 0 1.917801 -1.121410 2.798314 5 6 0 3.191603 -1.098389 3.368137 6 6 0 3.964329 0.064345 3.295772 7 6 0 3.449580 1.198627 2.656014 8 6 0 2.173927 1.159522 2.100619 9 1 0 1.782126 2.054272 1.617978 10 1 0 4.056216 2.099709 2.610575 11 8 0 5.221096 0.156621 3.830471 12 1 0 5.458285 -0.691368 4.240050 13 1 0 3.583867 -1.983272 3.866638 14 1 0 1.332026 -2.036413 2.848898 15 1 0 -0.546893 0.880927 1.912279 16 1 0 -0.567981 -0.881387 1.933911 17 7 0 -1.351404 0.491977 -0.506620 18 1 0 -1.490679 -0.128982 -1.346951 19 1 0 -2.131907 0.284044 0.136197 20 1 0 -1.369303 1.497559 -0.721640 21 6 0 0.135535 -1.427188 -0.678603 22 8 0 -0.542192 -1.539357 -1.746296 23 8 0 0.956515 -2.213674 -0.172974 24 1 0 0.738320 0.641008 -0.378874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539221 0.000000 3 C 2.560467 1.516916 0.000000 4 C 3.563943 2.545110 1.398294 0.000000 5 C 4.767456 3.833628 2.437433 1.395637 0.000000 6 C 5.166045 4.337489 2.820771 2.416972 1.397960 7 C 4.533630 3.826014 2.438969 2.783732 2.418668 8 C 3.254014 2.537153 1.403227 2.398964 2.782163 9 H 3.188172 2.736744 2.159939 3.390657 3.871558 10 H 5.284741 4.701300 3.427748 3.870875 3.398425 11 O 6.490212 5.705059 4.188656 3.689237 2.430565 12 H 6.954558 6.127313 4.627592 3.846890 2.462467 13 H 5.628024 4.702852 3.420111 2.158680 1.088757 14 H 3.726232 2.748679 2.152172 1.087622 2.146515 15 H 2.158390 1.099305 2.137088 3.296836 4.473653 16 H 2.160981 1.097064 2.154291 2.642710 4.029711 17 N 1.513606 2.516117 3.849311 4.920702 6.179153 18 H 2.003915 3.265789 4.533675 5.457643 6.715324 19 H 2.126059 2.572904 4.065397 5.046018 6.379367 20 H 2.160281 3.056297 4.255178 5.482164 6.653352 21 C 1.575318 2.653805 3.410509 3.919046 5.081709 22 O 2.383082 3.682121 4.616210 5.184566 6.347686 23 O 2.407905 2.964883 3.241525 3.308423 4.333468 24 H 1.095552 2.180670 2.692968 3.819923 4.804601 6 7 8 9 10 6 C 0.000000 7 C 1.400305 0.000000 8 C 2.415231 1.391863 0.000000 9 H 3.396589 2.142441 1.089509 0.000000 10 H 2.149569 1.087208 2.164952 2.481693 0.000000 11 O 1.368898 2.367149 3.644645 4.508074 2.573069 12 H 1.922152 3.180589 4.334739 5.284690 3.522939 13 H 2.159485 3.407070 3.870906 4.960294 4.297854 14 H 3.397337 3.871269 3.388616 4.295517 4.958379 15 H 4.788735 4.077483 2.741523 2.624439 4.812656 16 H 4.826066 4.581342 3.422158 3.773713 5.543285 17 N 6.549662 5.792327 4.435231 4.095569 6.445468 18 H 7.165847 6.495570 5.193777 4.926322 7.169178 19 H 6.869882 6.191845 4.813068 4.544121 6.907391 20 H 6.829446 5.892329 4.542455 3.964246 6.395506 21 C 5.716642 5.384930 4.309314 4.483984 6.215258 22 O 6.950039 6.543022 5.427708 5.443801 7.305511 23 O 5.125282 5.085504 4.246148 4.701543 5.996796 24 H 4.923687 4.107604 2.911650 2.659748 4.698196 11 12 13 14 15 11 O 0.000000 12 H 0.971132 0.000000 13 H 2.694619 2.306924 0.000000 14 H 4.571406 4.557463 2.471721 0.000000 15 H 6.121583 6.629690 5.393175 3.594227 0.000000 16 H 6.179629 6.455251 4.710353 2.404436 1.762573 17 N 7.881661 8.384691 7.043376 4.985284 2.578681 18 H 8.481462 8.934146 7.508057 5.404730 3.540230 19 H 8.229858 8.683551 7.192147 4.974143 2.454182 20 H 8.121157 8.719273 7.596208 5.703935 2.827388 21 C 6.978763 7.284658 5.732315 3.774388 3.536351 22 O 8.197083 8.518284 6.980434 4.987541 4.386682 23 O 6.311301 6.485224 4.824368 3.050269 4.023068 24 H 6.168346 6.737043 5.745290 4.235514 2.637938 16 17 18 19 20 16 H 0.000000 17 N 2.907932 0.000000 18 H 3.490206 1.054108 0.000000 19 H 2.652521 1.032296 1.667781 0.000000 20 H 3.654237 1.028469 1.746820 1.670350 0.000000 21 C 2.760084 2.433878 2.185544 2.955251 3.289458 22 O 3.738652 2.513552 1.745927 3.065251 3.310120 23 O 2.921993 3.571885 3.422414 3.984034 4.414036 24 H 3.061549 2.098923 2.549215 2.937844 2.300706 21 22 23 24 21 C 0.000000 22 O 1.269593 0.000000 23 O 1.244278 2.275120 0.000000 24 H 2.174999 2.874639 2.870403 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.984898 -0.538926 -0.146901 2 6 0 0.949826 -0.739996 0.974437 3 6 0 -0.475867 -0.438045 0.553418 4 6 0 -1.150033 0.697608 1.012787 5 6 0 -2.471099 0.958916 0.646312 6 6 0 -3.144082 0.076197 -0.203508 7 6 0 -2.486803 -1.066772 -0.675163 8 6 0 -1.171839 -1.315095 -0.292425 9 1 0 -0.678448 -2.215498 -0.656937 10 1 0 -3.021143 -1.750017 -1.330662 11 8 0 -4.438256 0.271234 -0.604701 12 1 0 -4.775107 1.093226 -0.212323 13 1 0 -2.976592 1.848058 1.019534 14 1 0 -0.632716 1.399272 1.663151 15 1 0 0.999118 -1.784149 1.314709 16 1 0 1.227518 -0.114765 1.832064 17 7 0 3.243442 -1.333819 0.127356 18 1 0 3.982130 -0.675723 -0.236506 19 1 0 3.421855 -1.434097 1.139160 20 1 0 3.269273 -2.269230 -0.299360 21 6 0 2.505774 0.929375 -0.380150 22 8 0 3.727134 0.981607 -0.722814 23 8 0 1.666095 1.843370 -0.291941 24 1 0 1.595591 -0.909600 -1.101507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8956229 0.3827161 0.3496139 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 767.7229823863 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005857 0.000212 0.001959 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 93. Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 1544 1097. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1603. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-10 for 1891 1254. Iteration 2 A*A^-1 deviation from unit magnitude is 8.22D-15 for 390. Iteration 2 A*A^-1 deviation from orthogonality is 8.49D-15 for 1405 616. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 14. Iteration 2 A^-1*A deviation from orthogonality is 6.58D-16 for 1869 148. Error on total polarization charges = 0.00597 SCF Done: E(RB3LYP) = -630.013698672 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.002638613 -0.000364592 0.001092668 2 6 0.000877797 -0.000973052 0.000236228 3 6 -0.000411536 -0.000128759 0.000302061 4 6 -0.000413114 -0.001567141 0.000069372 5 6 -0.000071502 -0.000976667 0.000357815 6 6 0.000078927 0.000615379 -0.000172345 7 6 0.001605036 0.000703854 0.000496645 8 6 -0.001095920 0.000856638 -0.000752222 9 1 0.000436646 -0.000643063 0.000512142 10 1 -0.000695005 -0.000545036 -0.000084079 11 8 -0.000016907 0.000112269 -0.000063424 12 1 -0.000118746 -0.000128961 0.000004449 13 1 -0.000231372 0.000484725 -0.000329759 14 1 0.000617725 0.000898484 -0.000142976 15 1 0.000528175 -0.000128594 -0.000887731 16 1 0.000520708 0.000598524 -0.000351005 17 7 -0.008480190 0.000650225 0.007043170 18 1 0.003674437 0.002565432 -0.005859413 19 1 0.005334744 0.003833881 -0.002061362 20 1 -0.000189728 -0.005592874 -0.000711028 21 6 0.008719164 0.002129717 -0.002135900 22 8 -0.002442102 -0.002322846 0.003918771 23 8 -0.004295806 0.000546578 -0.001110230 24 1 -0.001292818 -0.000624121 0.000628152 ------------------------------------------------------------------- Cartesian Forces: Max 0.008719164 RMS 0.002401682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006088017 RMS 0.001352164 Search for a local minimum. Step number 8 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.77D-04 DEPred=-1.78D-03 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 7.05D-01 DXNew= 2.0182D+00 2.1156D+00 Trust test= 5.48D-01 RLast= 7.05D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00275 0.00521 0.00765 0.01874 Eigenvalues --- 0.02215 0.02722 0.02822 0.02833 0.02835 Eigenvalues --- 0.02840 0.02841 0.02846 0.02850 0.03720 Eigenvalues --- 0.03876 0.04022 0.04979 0.05338 0.06366 Eigenvalues --- 0.06731 0.08492 0.09504 0.10779 0.12952 Eigenvalues --- 0.15757 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16118 0.17692 0.19147 0.21986 Eigenvalues --- 0.22464 0.23178 0.23847 0.24627 0.25029 Eigenvalues --- 0.25188 0.26047 0.28245 0.28596 0.29854 Eigenvalues --- 0.30783 0.31373 0.32006 0.32065 0.32183 Eigenvalues --- 0.32271 0.33231 0.33281 0.33312 0.33552 Eigenvalues --- 0.43040 0.50338 0.50661 0.52918 0.53199 Eigenvalues --- 0.54165 0.56223 0.56599 0.56957 0.64973 Eigenvalues --- 0.95341 RFO step: Lambda=-1.79752598D-03 EMin= 2.44432612D-03 Quartic linear search produced a step of -0.21083. Iteration 1 RMS(Cart)= 0.04897615 RMS(Int)= 0.00119562 Iteration 2 RMS(Cart)= 0.00132070 RMS(Int)= 0.00010607 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00010607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90871 -0.00079 0.00019 -0.00472 -0.00453 2.90417 R2 2.86030 0.00075 0.00181 -0.00471 -0.00290 2.85740 R3 2.97692 -0.00038 0.00023 -0.00876 -0.00854 2.96838 R4 2.07029 -0.00152 -0.00006 -0.00258 -0.00264 2.06766 R5 2.86656 -0.00022 -0.00003 -0.00134 -0.00137 2.86518 R6 2.07738 -0.00065 -0.00001 -0.00074 -0.00075 2.07663 R7 2.07315 -0.00086 -0.00022 -0.00094 -0.00116 2.07199 R8 2.64239 0.00041 0.00078 -0.00424 -0.00346 2.63894 R9 2.65171 0.00024 0.00042 -0.00342 -0.00300 2.64871 R10 2.63737 -0.00001 0.00044 -0.00382 -0.00337 2.63400 R11 2.05531 -0.00110 -0.00022 -0.00107 -0.00129 2.05402 R12 2.64176 0.00072 0.00088 -0.00393 -0.00305 2.63871 R13 2.05745 -0.00063 -0.00022 -0.00017 -0.00039 2.05707 R14 2.64619 -0.00019 0.00038 -0.00395 -0.00358 2.64262 R15 2.58684 -0.00015 0.00023 -0.00154 -0.00131 2.58553 R16 2.63024 0.00060 0.00099 -0.00470 -0.00371 2.62653 R17 2.05453 -0.00083 -0.00029 -0.00033 -0.00063 2.05390 R18 2.05887 -0.00091 -0.00029 -0.00073 -0.00101 2.05786 R19 1.83517 0.00007 0.00001 0.00000 0.00002 1.83519 R20 1.99198 0.00268 -0.00519 0.01495 0.00976 2.00173 R21 1.95076 -0.00609 0.00075 -0.02315 -0.02239 1.92836 R22 1.94352 -0.00533 0.00157 -0.02190 -0.02034 1.92319 R23 2.39918 -0.00179 -0.00150 -0.00139 -0.00289 2.39630 R24 2.35135 -0.00362 0.00063 -0.00363 -0.00300 2.34835 A1 1.93750 0.00253 -0.00400 0.02629 0.02233 1.95983 A2 2.03977 -0.00217 -0.00076 -0.01369 -0.01456 2.02521 A3 1.93010 -0.00007 -0.00078 -0.00193 -0.00279 1.92731 A4 1.81459 0.00027 0.00524 -0.00504 0.00030 1.81489 A5 1.85008 -0.00166 -0.00274 0.00100 -0.00170 1.84838 A6 1.87952 0.00108 0.00312 -0.00596 -0.00293 1.87658 A7 1.98649 0.00075 0.00061 -0.00402 -0.00342 1.98307 A8 1.89592 -0.00057 -0.00035 0.00225 0.00191 1.89783 A9 1.90165 -0.00032 0.00038 -0.00413 -0.00376 1.89789 A10 1.89349 -0.00008 -0.00022 0.00293 0.00272 1.89621 A11 1.91923 -0.00017 -0.00007 -0.00111 -0.00119 1.91804 A12 1.86293 0.00037 -0.00044 0.00475 0.00431 1.86724 A13 2.12190 0.00033 -0.00055 0.00263 0.00207 2.12397 A14 2.10487 -0.00049 0.00051 -0.00338 -0.00289 2.10198 A15 2.05615 0.00016 0.00000 0.00099 0.00098 2.05714 A16 2.12019 -0.00025 0.00007 -0.00178 -0.00171 2.11848 A17 2.08413 0.00011 -0.00003 0.00115 0.00112 2.08525 A18 2.07882 0.00013 -0.00004 0.00063 0.00059 2.07941 A19 2.09103 0.00007 -0.00020 0.00196 0.00176 2.09279 A20 2.09713 -0.00005 0.00020 -0.00147 -0.00127 2.09586 A21 2.09502 -0.00002 0.00000 -0.00049 -0.00049 2.09453 A22 2.08770 0.00020 0.00029 -0.00154 -0.00125 2.08645 A23 2.14518 -0.00021 -0.00003 -0.00151 -0.00153 2.14365 A24 2.05030 0.00000 -0.00027 0.00305 0.00278 2.05308 A25 2.09030 -0.00026 -0.00027 0.00095 0.00069 2.09099 A26 2.07754 0.00044 0.00043 0.00098 0.00141 2.07895 A27 2.11530 -0.00018 -0.00016 -0.00193 -0.00209 2.11321 A28 2.12095 0.00006 0.00009 -0.00055 -0.00046 2.12050 A29 2.08702 0.00013 0.00031 0.00015 0.00045 2.08748 A30 2.07520 -0.00020 -0.00040 0.00039 -0.00001 2.07518 A31 1.90722 -0.00027 0.00038 -0.00431 -0.00393 1.90329 A32 1.76427 -0.00121 0.01574 -0.04769 -0.03214 1.73213 A33 1.95230 0.00016 -0.00395 0.02015 0.01625 1.96855 A34 2.00794 0.00037 -0.00287 0.00223 -0.00079 2.00715 A35 1.85236 0.00360 -0.00503 0.05063 0.04568 1.89805 A36 1.98997 -0.00219 -0.00587 -0.01105 -0.01736 1.97262 A37 1.89017 -0.00048 0.00190 -0.01049 -0.00855 1.88162 A38 1.97838 0.00046 0.00211 -0.00080 0.00076 1.97914 A39 2.03871 0.00156 -0.00164 0.00308 0.00089 2.03960 A40 2.26284 -0.00158 -0.00032 0.00221 0.00134 2.26418 D1 -2.75667 0.00049 -0.00194 0.00679 0.00481 -2.75186 D2 -0.64533 0.00048 -0.00207 0.00950 0.00739 -0.63794 D3 1.37786 0.00043 -0.00258 0.01414 0.01151 1.38937 D4 1.44995 -0.00032 -0.00520 0.00254 -0.00259 1.44735 D5 -2.72190 -0.00033 -0.00532 0.00525 -0.00001 -2.72191 D6 -0.69871 -0.00038 -0.00583 0.00989 0.00411 -0.69460 D7 -0.70821 -0.00003 -0.00820 0.02317 0.01497 -0.69325 D8 1.40313 -0.00004 -0.00832 0.02588 0.01755 1.42067 D9 -2.85687 -0.00009 -0.00883 0.03051 0.02167 -2.83520 D10 -2.50257 -0.00237 -0.04873 0.01578 -0.03285 -2.53542 D11 -0.53800 0.00118 -0.04798 0.05665 0.00862 -0.52939 D12 1.62823 0.00095 -0.05086 0.06097 0.00994 1.63817 D13 -0.29519 -0.00334 -0.04863 0.01128 -0.03717 -0.33236 D14 1.66938 0.00021 -0.04787 0.05214 0.00429 1.67367 D15 -2.44757 -0.00002 -0.05075 0.05647 0.00562 -2.44195 D16 1.68391 -0.00268 -0.04406 0.00292 -0.04098 1.64293 D17 -2.63470 0.00087 -0.04330 0.04379 0.00048 -2.63422 D18 -0.46847 0.00064 -0.04618 0.04811 0.00181 -0.46666 D19 2.52840 -0.00259 -0.01194 -0.08755 -0.09952 2.42888 D20 -0.69134 0.00258 -0.01009 -0.03362 -0.04374 -0.73508 D21 0.38691 -0.00469 -0.01032 -0.10890 -0.11923 0.26768 D22 -2.83284 0.00047 -0.00847 -0.05497 -0.06345 -2.89628 D23 -1.57097 -0.00338 -0.01093 -0.10539 -0.11628 -1.68726 D24 1.49246 0.00178 -0.00908 -0.05147 -0.06050 1.43196 D25 -1.89192 0.00017 -0.00774 0.05730 0.04955 -1.84237 D26 1.27502 0.00015 -0.00603 0.04579 0.03976 1.31479 D27 2.27857 0.00046 -0.00754 0.05496 0.04741 2.32599 D28 -0.83767 0.00045 -0.00583 0.04346 0.03763 -0.80004 D29 0.24710 0.00016 -0.00686 0.04820 0.04135 0.28845 D30 -2.86914 0.00014 -0.00514 0.03670 0.03156 -2.83758 D31 -3.11796 0.00003 0.00119 -0.00690 -0.00572 -3.12368 D32 0.03341 0.00006 0.00102 -0.00625 -0.00524 0.02817 D33 -0.00104 0.00004 -0.00047 0.00424 0.00377 0.00273 D34 -3.13286 0.00007 -0.00064 0.00488 0.00425 -3.12861 D35 3.12517 -0.00005 -0.00111 0.00548 0.00437 3.12954 D36 -0.01072 0.00004 -0.00123 0.00820 0.00696 -0.00377 D37 0.00799 -0.00006 0.00055 -0.00562 -0.00507 0.00292 D38 -3.12790 0.00003 0.00043 -0.00291 -0.00248 -3.13038 D39 -0.00525 0.00001 0.00002 -0.00006 -0.00004 -0.00529 D40 3.13777 0.00001 0.00039 -0.00132 -0.00093 3.13684 D41 3.12659 -0.00002 0.00019 -0.00070 -0.00052 3.12607 D42 -0.01357 -0.00002 0.00056 -0.00196 -0.00141 -0.01497 D43 0.00473 -0.00003 0.00036 -0.00290 -0.00253 0.00220 D44 -3.13995 -0.00002 0.00012 -0.00085 -0.00073 -3.14067 D45 -3.13830 -0.00003 0.00000 -0.00164 -0.00164 -3.13994 D46 0.00022 -0.00003 -0.00025 0.00041 0.00016 0.00037 D47 0.00205 0.00000 -0.00029 0.00156 0.00128 0.00332 D48 3.13508 -0.00001 -0.00020 0.00159 0.00139 3.13647 D49 -3.13663 0.00000 -0.00006 -0.00037 -0.00043 -3.13706 D50 -0.00360 -0.00002 0.00003 -0.00033 -0.00031 -0.00390 D51 0.00491 -0.00002 0.00128 -0.00448 -0.00320 0.00171 D52 -3.13970 -0.00001 0.00105 -0.00249 -0.00144 -3.14114 D53 -0.00857 0.00005 -0.00018 0.00280 0.00261 -0.00596 D54 3.12736 -0.00004 -0.00005 0.00010 0.00004 3.12740 D55 -3.14142 0.00006 -0.00027 0.00275 0.00247 -3.13895 D56 -0.00548 -0.00003 -0.00015 0.00005 -0.00010 -0.00558 Item Value Threshold Converged? Maximum Force 0.006088 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.220318 0.001800 NO RMS Displacement 0.049147 0.001200 NO Predicted change in Energy=-1.064699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034432 -0.027760 0.034571 2 6 0 -0.017567 0.002434 1.571005 3 6 0 1.378159 0.009450 2.163229 4 6 0 1.925244 -1.125390 2.765686 5 6 0 3.200998 -1.105600 3.326830 6 6 0 3.961010 0.065116 3.287067 7 6 0 3.431608 1.210801 2.684824 8 6 0 2.155178 1.175677 2.135899 9 1 0 1.752234 2.080056 1.682474 10 1 0 4.027329 2.119591 2.662039 11 8 0 5.219136 0.150926 3.817857 12 1 0 5.461127 -0.708334 4.200255 13 1 0 3.605085 -2.001349 3.795119 14 1 0 1.350248 -2.047450 2.790689 15 1 0 -0.548522 0.902008 1.912251 16 1 0 -0.577890 -0.861995 1.946510 17 7 0 -1.333040 0.497016 -0.535152 18 1 0 -1.414998 -0.134495 -1.381633 19 1 0 -2.130706 0.328217 0.078481 20 1 0 -1.328864 1.485977 -0.775289 21 6 0 0.127117 -1.442295 -0.629060 22 8 0 -0.631559 -1.618646 -1.629709 23 8 0 0.974311 -2.202778 -0.130853 24 1 0 0.752183 0.617052 -0.368706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536823 0.000000 3 C 2.554992 1.516189 0.000000 4 C 3.536114 2.544359 1.396466 0.000000 5 C 4.740118 3.830120 2.433114 1.393852 0.000000 6 C 5.152758 4.333345 2.817309 2.415262 1.396343 7 C 4.535560 3.820674 2.435561 2.780910 2.414759 8 C 3.264694 2.533066 1.401638 2.396750 2.777819 9 H 3.217242 2.731507 2.158348 3.387943 3.866681 10 H 5.292693 4.694026 3.423390 3.867738 3.395088 11 O 6.476508 5.700303 4.184604 3.685889 2.427518 12 H 6.929450 6.118353 4.619017 3.838541 2.455377 13 H 5.593108 4.699515 3.415491 2.156132 1.088553 14 H 3.686824 2.749649 2.150656 1.086940 2.144715 15 H 2.157415 1.098906 2.138165 3.310319 4.482235 16 H 2.155644 1.096450 2.152327 2.646905 4.030462 17 N 1.512070 2.531991 3.856109 4.913669 6.167721 18 H 1.980654 3.269501 4.515362 5.416580 6.664840 19 H 2.126738 2.607512 4.093889 5.077871 6.405831 20 H 2.150076 3.070097 4.259460 5.472381 6.638019 21 C 1.570800 2.635994 3.386673 3.854606 5.021073 22 O 2.378509 3.639981 4.590866 5.108820 6.286414 23 O 2.403254 2.956874 3.212454 3.233415 4.256467 24 H 1.094156 2.175488 2.678007 3.773140 4.756176 6 7 8 9 10 6 C 0.000000 7 C 1.398413 0.000000 8 C 2.412377 1.389901 0.000000 9 H 3.393139 2.140235 1.088972 0.000000 10 H 2.148470 1.086877 2.161653 2.477330 0.000000 11 O 1.368204 2.366929 3.642380 4.505642 2.575259 12 H 1.918981 3.177823 4.329014 5.279226 3.524067 13 H 2.157562 3.403051 3.866359 4.955218 4.294683 14 H 3.394908 3.867746 3.386031 4.292555 4.954547 15 H 4.788151 4.066160 2.726703 2.595009 4.794069 16 H 4.822680 4.573583 3.414328 3.762294 5.532619 17 N 6.543918 5.794791 4.445532 4.116163 6.448901 18 H 7.123066 6.468036 5.180322 4.931972 7.145006 19 H 6.890084 6.205749 4.829074 4.551808 6.914129 20 H 6.819410 5.891536 4.550808 3.985812 6.395740 21 C 5.683932 5.379629 4.314140 4.515656 6.223344 22 O 6.935520 6.567366 5.454718 5.507579 7.355185 23 O 5.074041 5.061508 4.236339 4.715505 5.983647 24 H 4.895496 4.105594 2.924637 2.710687 4.708462 11 12 13 14 15 11 O 0.000000 12 H 0.971142 0.000000 13 H 2.690347 2.298024 0.000000 14 H 4.566861 4.547464 2.468865 0.000000 15 H 6.120567 6.629031 5.406212 3.616114 0.000000 16 H 6.175230 6.447690 4.713042 2.415711 1.764579 17 N 7.873974 8.368850 7.026959 4.973485 2.601781 18 H 8.433736 8.875126 7.448835 5.358568 3.560167 19 H 8.248306 8.700540 7.220774 5.011677 2.489026 20 H 8.108986 8.699139 7.575878 5.690250 2.858815 21 C 6.945652 7.232748 5.655278 3.681976 3.522855 22 O 8.187674 8.481626 6.893793 4.863266 4.348111 23 O 6.257058 6.412752 4.730201 2.949723 4.016589 24 H 6.139890 6.693744 5.686169 4.176006 2.641173 16 17 18 19 20 16 H 0.000000 17 N 2.928447 0.000000 18 H 3.508068 1.059271 0.000000 19 H 2.705064 1.020446 1.690643 0.000000 20 H 3.672209 1.017707 1.732340 1.646901 0.000000 21 C 2.732644 2.429363 2.157504 2.955181 3.273536 22 O 3.655782 2.483174 1.696473 2.992596 3.294685 23 O 2.919326 3.574383 3.398682 4.011345 4.396228 24 H 3.052359 2.095296 2.507492 2.931629 2.291527 21 22 23 24 21 C 0.000000 22 O 1.268065 0.000000 23 O 1.242691 2.273016 0.000000 24 H 2.167811 2.916027 2.838548 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.979665 -0.545251 -0.160571 2 6 0 0.956701 -0.746314 0.968562 3 6 0 -0.470389 -0.441922 0.556746 4 6 0 -1.121434 0.721715 0.971721 5 6 0 -2.440617 0.984878 0.606582 6 6 0 -3.135217 0.077373 -0.195752 7 6 0 -2.498903 -1.091846 -0.624223 8 6 0 -1.185187 -1.341948 -0.245505 9 1 0 -0.708412 -2.263370 -0.576452 10 1 0 -3.047667 -1.795683 -1.244523 11 8 0 -4.430160 0.276159 -0.590197 12 1 0 -4.746669 1.118911 -0.225904 13 1 0 -2.929124 1.896655 0.945658 14 1 0 -0.587779 1.443607 1.584520 15 1 0 1.008802 -1.789368 1.310495 16 1 0 1.242207 -0.115832 1.818963 17 7 0 3.249228 -1.333956 0.068580 18 1 0 3.948439 -0.655430 -0.347066 19 1 0 3.463027 -1.460021 1.058381 20 1 0 3.272231 -2.250115 -0.373970 21 6 0 2.481837 0.926558 -0.381965 22 8 0 3.725041 1.004055 -0.619507 23 8 0 1.626177 1.826047 -0.326762 24 1 0 1.573153 -0.901212 -1.112000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9149600 0.3865020 0.3505740 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 769.7515889642 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.29D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002524 -0.001163 -0.000072 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10830000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 319. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 1713 104. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1183. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-06 for 1888 1250. Iteration 2 A*A^-1 deviation from unit magnitude is 1.04D-14 for 65. Iteration 2 A*A^-1 deviation from orthogonality is 7.90D-15 for 1810 241. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 261. Iteration 2 A^-1*A deviation from orthogonality is 8.33D-16 for 1816 227. Error on total polarization charges = 0.00601 SCF Done: E(RB3LYP) = -630.014377245 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001006459 0.001075104 -0.000183204 2 6 -0.000533587 -0.001075523 0.000851569 3 6 -0.001496467 0.000602608 -0.000771202 4 6 -0.001037951 -0.002354508 0.000435289 5 6 0.000353224 -0.002419053 0.001114821 6 6 0.000631104 0.000481181 -0.000062740 7 6 0.002848997 0.002279682 0.000537783 8 6 -0.001939728 0.001506740 -0.000832054 9 1 0.000243882 -0.000401162 0.000221633 10 1 -0.000376739 -0.000390446 -0.000024901 11 8 0.000411248 0.000054826 0.000200790 12 1 0.000242579 0.000005311 0.000137334 13 1 -0.000095488 0.000314140 -0.000202892 14 1 0.000396386 0.000715367 -0.000164275 15 1 0.000346911 -0.000237122 -0.000762817 16 1 -0.000078430 0.000746793 0.000236458 17 7 0.002593490 0.000059374 0.000906532 18 1 -0.003119210 -0.001529530 -0.001625618 19 1 -0.001750756 -0.001402685 0.001782727 20 1 0.001237420 0.003728206 -0.001312140 21 6 0.002422279 -0.000026367 0.003300579 22 8 0.000178884 -0.002257995 -0.002375628 23 8 -0.001667002 -0.000283273 -0.002052730 24 1 -0.000817505 0.000808333 0.000644687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728206 RMS 0.001341684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003928839 RMS 0.001078422 Search for a local minimum. Step number 9 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.79D-04 DEPred=-1.06D-03 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 3.3941D+00 7.8976D-01 Trust test= 6.37D-01 RLast= 2.63D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00265 0.00515 0.00917 0.01886 Eigenvalues --- 0.02216 0.02722 0.02822 0.02832 0.02836 Eigenvalues --- 0.02840 0.02841 0.02846 0.02850 0.03744 Eigenvalues --- 0.04008 0.04058 0.04952 0.05365 0.06382 Eigenvalues --- 0.06904 0.08401 0.09468 0.12249 0.12918 Eigenvalues --- 0.15847 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16014 0.16193 0.17512 0.19583 0.21984 Eigenvalues --- 0.22497 0.23185 0.23845 0.24608 0.25029 Eigenvalues --- 0.25047 0.25923 0.28417 0.29076 0.29950 Eigenvalues --- 0.30495 0.30808 0.31968 0.32067 0.32084 Eigenvalues --- 0.32364 0.33208 0.33272 0.33311 0.33376 Eigenvalues --- 0.46491 0.50326 0.50648 0.52877 0.53191 Eigenvalues --- 0.53735 0.56225 0.56591 0.56774 0.65063 Eigenvalues --- 0.95564 RFO step: Lambda=-5.57938258D-04 EMin= 2.39403235D-03 Quartic linear search produced a step of -0.24855. Iteration 1 RMS(Cart)= 0.04030166 RMS(Int)= 0.00107600 Iteration 2 RMS(Cart)= 0.00120062 RMS(Int)= 0.00003411 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00003408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90417 0.00088 0.00113 0.00046 0.00159 2.90576 R2 2.85740 0.00128 0.00072 0.00439 0.00511 2.86251 R3 2.96838 0.00289 0.00212 0.00756 0.00968 2.97806 R4 2.06766 -0.00035 0.00066 -0.00270 -0.00205 2.06561 R5 2.86518 0.00041 0.00034 0.00024 0.00058 2.86576 R6 2.07663 -0.00060 0.00019 -0.00242 -0.00224 2.07439 R7 2.07199 -0.00046 0.00029 -0.00232 -0.00203 2.06996 R8 2.63894 0.00211 0.00086 0.00325 0.00411 2.64304 R9 2.64871 0.00170 0.00075 0.00265 0.00339 2.65210 R10 2.63400 0.00167 0.00084 0.00237 0.00321 2.63721 R11 2.05402 -0.00082 0.00032 -0.00339 -0.00307 2.05095 R12 2.63871 0.00242 0.00076 0.00382 0.00458 2.64329 R13 2.05707 -0.00038 0.00010 -0.00196 -0.00187 2.05520 R14 2.64262 0.00145 0.00089 0.00205 0.00294 2.64556 R15 2.58553 0.00074 0.00033 0.00078 0.00111 2.58664 R16 2.62653 0.00271 0.00092 0.00415 0.00508 2.63161 R17 2.05390 -0.00053 0.00016 -0.00251 -0.00236 2.05154 R18 2.05786 -0.00051 0.00025 -0.00247 -0.00222 2.05564 R19 1.83519 0.00010 0.00000 0.00023 0.00023 1.83542 R20 2.00173 0.00245 -0.00242 0.00768 0.00525 2.00698 R21 1.92836 0.00268 0.00557 -0.00254 0.00302 1.93138 R22 1.92319 0.00393 0.00505 0.00147 0.00653 1.92972 R23 2.39630 0.00208 0.00072 0.00138 0.00210 2.39839 R24 2.34835 -0.00178 0.00075 -0.00594 -0.00520 2.34315 A1 1.95983 -0.00214 -0.00555 -0.00151 -0.00712 1.95271 A2 2.02521 -0.00009 0.00362 -0.00394 -0.00028 2.02493 A3 1.92731 0.00050 0.00069 -0.00501 -0.00438 1.92293 A4 1.81489 0.00224 -0.00007 0.01470 0.01462 1.82951 A5 1.84838 -0.00012 0.00042 -0.01190 -0.01158 1.83680 A6 1.87658 -0.00028 0.00073 0.00799 0.00879 1.88537 A7 1.98307 0.00134 0.00085 0.00548 0.00631 1.98938 A8 1.89783 -0.00089 -0.00048 -0.00923 -0.00970 1.88813 A9 1.89789 -0.00003 0.00093 0.00287 0.00377 1.90165 A10 1.89621 -0.00037 -0.00067 -0.00310 -0.00376 1.89244 A11 1.91804 -0.00025 0.00030 0.00320 0.00346 1.92150 A12 1.86724 0.00014 -0.00107 0.00035 -0.00071 1.86653 A13 2.12397 0.00014 -0.00051 0.00072 0.00020 2.12417 A14 2.10198 -0.00013 0.00072 -0.00111 -0.00040 2.10158 A15 2.05714 0.00000 -0.00024 0.00033 0.00008 2.05722 A16 2.11848 0.00001 0.00043 -0.00041 0.00001 2.11850 A17 2.08525 -0.00011 -0.00028 -0.00037 -0.00065 2.08460 A18 2.07941 0.00010 -0.00015 0.00076 0.00061 2.08002 A19 2.09279 -0.00011 -0.00044 -0.00058 -0.00102 2.09177 A20 2.09586 0.00010 0.00032 0.00047 0.00078 2.09664 A21 2.09453 0.00001 0.00012 0.00012 0.00024 2.09477 A22 2.08645 0.00036 0.00031 0.00190 0.00221 2.08866 A23 2.14365 0.00010 0.00038 0.00000 0.00038 2.14403 A24 2.05308 -0.00045 -0.00069 -0.00190 -0.00259 2.05049 A25 2.09099 -0.00045 -0.00017 -0.00211 -0.00228 2.08871 A26 2.07895 0.00034 -0.00035 0.00229 0.00194 2.08089 A27 2.11321 0.00011 0.00052 -0.00019 0.00033 2.11354 A28 2.12050 0.00020 0.00011 0.00087 0.00098 2.12148 A29 2.08748 -0.00004 -0.00011 0.00023 0.00012 2.08760 A30 2.07518 -0.00016 0.00000 -0.00111 -0.00110 2.07408 A31 1.90329 0.00048 0.00098 0.00170 0.00267 1.90596 A32 1.73213 0.00365 0.00799 0.01569 0.02377 1.75590 A33 1.96855 -0.00121 -0.00404 -0.00502 -0.00909 1.95946 A34 2.00715 -0.00145 0.00020 -0.00903 -0.00881 1.99834 A35 1.89805 -0.00170 -0.01135 0.00837 -0.00297 1.89508 A36 1.97262 -0.00065 0.00431 -0.01223 -0.00777 1.96485 A37 1.88162 0.00130 0.00213 0.00316 0.00522 1.88684 A38 1.97914 0.00234 -0.00019 0.00691 0.00684 1.98598 A39 2.03960 0.00114 -0.00022 0.00603 0.00592 2.04552 A40 2.26418 -0.00349 -0.00033 -0.01233 -0.01255 2.25162 D1 -2.75186 0.00115 -0.00120 0.04036 0.03918 -2.71268 D2 -0.63794 0.00093 -0.00184 0.03342 0.03158 -0.60636 D3 1.38937 0.00058 -0.00286 0.03037 0.02750 1.41687 D4 1.44735 -0.00008 0.00064 0.02480 0.02545 1.47280 D5 -2.72191 -0.00030 0.00000 0.01786 0.01785 -2.70406 D6 -0.69460 -0.00065 -0.00102 0.01481 0.01377 -0.68083 D7 -0.69325 -0.00004 -0.00372 0.02114 0.01744 -0.67581 D8 1.42067 -0.00026 -0.00436 0.01420 0.00984 1.43051 D9 -2.83520 -0.00061 -0.00539 0.01115 0.00576 -2.82944 D10 -2.53542 0.00055 0.00816 0.04193 0.05010 -2.48533 D11 -0.52939 0.00011 -0.00214 0.05812 0.05599 -0.47339 D12 1.63817 -0.00033 -0.00247 0.05077 0.04840 1.68657 D13 -0.33236 0.00067 0.00924 0.04627 0.05548 -0.27688 D14 1.67367 0.00023 -0.00107 0.06246 0.06138 1.73505 D15 -2.44195 -0.00021 -0.00140 0.05511 0.05378 -2.38817 D16 1.64293 0.00125 0.01019 0.05660 0.06670 1.70963 D17 -2.63422 0.00081 -0.00012 0.07278 0.07260 -2.56162 D18 -0.46666 0.00037 -0.00045 0.06544 0.06500 -0.40166 D19 2.42888 0.00002 0.02474 -0.04533 -0.02057 2.40831 D20 -0.73508 -0.00047 0.01087 -0.02015 -0.00925 -0.74434 D21 0.26768 0.00113 0.02963 -0.05203 -0.02238 0.24531 D22 -2.89628 0.00064 0.01577 -0.02685 -0.01106 -2.90735 D23 -1.68726 0.00038 0.02890 -0.04834 -0.01948 -1.70673 D24 1.43196 -0.00010 0.01504 -0.02316 -0.00816 1.42380 D25 -1.84237 -0.00030 -0.01232 0.03527 0.02294 -1.81943 D26 1.31479 -0.00016 -0.00988 0.03979 0.02990 1.34468 D27 2.32599 0.00021 -0.01178 0.04564 0.03386 2.35984 D28 -0.80004 0.00035 -0.00935 0.05017 0.04081 -0.75923 D29 0.28845 0.00041 -0.01028 0.04521 0.03495 0.32340 D30 -2.83758 0.00055 -0.00784 0.04974 0.04190 -2.79568 D31 -3.12368 0.00008 0.00142 0.00298 0.00441 -3.11928 D32 0.02817 0.00014 0.00130 0.00525 0.00655 0.03472 D33 0.00273 -0.00006 -0.00094 -0.00144 -0.00238 0.00035 D34 -3.12861 0.00000 -0.00106 0.00082 -0.00024 -3.12884 D35 3.12954 -0.00007 -0.00109 -0.00315 -0.00423 3.12530 D36 -0.00377 -0.00008 -0.00173 -0.00212 -0.00385 -0.00761 D37 0.00292 0.00007 0.00126 0.00120 0.00246 0.00538 D38 -3.13038 0.00006 0.00062 0.00223 0.00285 -3.12753 D39 -0.00529 0.00001 0.00001 0.00057 0.00058 -0.00472 D40 3.13684 0.00005 0.00023 0.00168 0.00191 3.13875 D41 3.12607 -0.00005 0.00013 -0.00170 -0.00157 3.12451 D42 -0.01497 -0.00001 0.00035 -0.00059 -0.00024 -0.01521 D43 0.00220 0.00003 0.00063 0.00061 0.00124 0.00343 D44 -3.14067 -0.00002 0.00018 -0.00068 -0.00050 -3.14118 D45 -3.13994 -0.00001 0.00041 -0.00050 -0.00009 -3.14003 D46 0.00037 -0.00006 -0.00004 -0.00179 -0.00183 -0.00146 D47 0.00332 -0.00003 -0.00032 -0.00086 -0.00117 0.00215 D48 3.13647 -0.00004 -0.00035 -0.00141 -0.00176 3.13471 D49 -3.13706 0.00002 0.00011 0.00036 0.00047 -3.13659 D50 -0.00390 0.00000 0.00008 -0.00019 -0.00012 -0.00402 D51 0.00171 0.00001 0.00080 -0.00037 0.00043 0.00214 D52 -3.14114 -0.00004 0.00036 -0.00163 -0.00127 3.14077 D53 -0.00596 -0.00002 -0.00065 -0.00006 -0.00071 -0.00667 D54 3.12740 -0.00001 -0.00001 -0.00108 -0.00109 3.12631 D55 -3.13895 -0.00001 -0.00061 0.00050 -0.00012 -3.13906 D56 -0.00558 0.00000 0.00002 -0.00052 -0.00050 -0.00608 Item Value Threshold Converged? Maximum Force 0.003929 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.184765 0.001800 NO RMS Displacement 0.040385 0.001200 NO Predicted change in Energy=-3.716545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031479 -0.051096 0.022364 2 6 0 -0.009883 -0.010428 1.559337 3 6 0 1.384209 0.003888 2.156049 4 6 0 1.943476 -1.134833 2.744883 5 6 0 3.216756 -1.107011 3.315450 6 6 0 3.961165 0.077112 3.299326 7 6 0 3.420229 1.227847 2.713571 8 6 0 2.145353 1.182991 2.155021 9 1 0 1.732593 2.088794 1.716330 10 1 0 4.001677 2.144636 2.710793 11 8 0 5.214952 0.173203 3.840042 12 1 0 5.469713 -0.687514 4.211006 13 1 0 3.630860 -2.003918 3.770280 14 1 0 1.381919 -2.063569 2.749234 15 1 0 -0.536259 0.895984 1.885432 16 1 0 -0.575934 -0.864831 1.945892 17 7 0 -1.316979 0.520176 -0.539486 18 1 0 -1.478970 -0.133627 -1.360613 19 1 0 -2.099567 0.425990 0.111098 20 1 0 -1.256620 1.499112 -0.823763 21 6 0 0.095855 -1.478479 -0.633299 22 8 0 -0.683880 -1.660948 -1.617943 23 8 0 0.929892 -2.254607 -0.143949 24 1 0 0.764313 0.579354 -0.382670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537663 0.000000 3 C 2.561212 1.516497 0.000000 4 C 3.533701 2.546648 1.398638 0.000000 5 C 4.744512 3.833747 2.436500 1.395551 0.000000 6 C 5.166830 4.336410 2.820133 2.418117 1.398768 7 C 4.559888 3.825082 2.440141 2.786403 2.419757 8 C 3.287825 2.534586 1.403433 2.400208 2.781835 9 H 3.249708 2.732692 2.159064 3.390304 3.869507 10 H 5.321206 4.697101 3.426613 3.871985 3.399252 11 O 6.492305 5.703879 4.187970 3.689565 2.430419 12 H 6.943549 6.125011 4.625173 3.844992 2.460451 13 H 5.592237 4.702901 3.418255 2.157316 1.087564 14 H 3.671997 2.751064 2.150872 1.085318 2.145280 15 H 2.150067 1.097722 2.134776 3.318427 4.487990 16 H 2.158369 1.095374 2.154298 2.656824 4.039657 17 N 1.514773 2.528853 3.850828 4.914946 6.169523 18 H 2.003663 3.271010 4.536917 5.437890 6.697976 19 H 2.124258 2.579659 4.061612 5.071409 6.393844 20 H 2.149430 3.084191 4.253111 5.469325 6.628427 21 C 1.575922 2.640834 3.411411 3.865735 5.046843 22 O 2.389112 3.643295 4.614292 5.119966 6.313491 23 O 2.409845 2.969966 3.255333 3.259846 4.302809 24 H 1.093072 2.172237 2.675916 3.756388 4.747040 6 7 8 9 10 6 C 0.000000 7 C 1.399969 0.000000 8 C 2.414452 1.392587 0.000000 9 H 3.394006 2.140989 1.087796 0.000000 10 H 2.150039 1.085629 2.163234 2.478066 0.000000 11 O 1.368791 2.366906 3.644367 4.506270 2.575614 12 H 1.921335 3.179828 4.333270 5.281795 3.525172 13 H 2.159070 3.406656 3.869390 4.957057 4.297733 14 H 3.396708 3.871615 3.387635 4.293248 4.957176 15 H 4.785026 4.055829 2.710368 2.568868 4.778411 16 H 4.827454 4.575801 3.412142 3.755782 5.531409 17 N 6.541528 5.790018 4.437052 4.104772 6.441372 18 H 7.166207 6.515730 5.218130 4.972009 7.197521 19 H 6.857040 6.154997 4.771794 4.475169 6.851082 20 H 6.800532 5.870199 4.532826 3.966761 6.368632 21 C 5.729401 5.438493 4.365615 4.574396 6.290099 22 O 6.984042 6.629545 5.507069 5.569316 7.427978 23 O 5.146035 5.147299 4.310417 4.792713 6.077726 24 H 4.901959 4.130513 2.951529 2.760756 4.743431 11 12 13 14 15 11 O 0.000000 12 H 0.971262 0.000000 13 H 2.693338 2.304027 0.000000 14 H 4.570028 4.554159 2.470593 0.000000 15 H 6.117136 6.632305 5.415438 3.631049 0.000000 16 H 6.180589 6.458485 4.724725 2.432184 1.762300 17 N 7.871898 8.371671 7.030380 4.977497 2.575069 18 H 8.482309 8.923785 7.478932 5.366583 3.533499 19 H 8.214081 8.680043 7.220240 5.027765 2.411035 20 H 8.086431 8.681808 7.567293 5.693935 2.867476 21 C 6.995999 7.278137 5.671319 3.665764 3.518757 22 O 8.243176 8.531760 6.911408 4.847873 4.339739 23 O 6.334682 6.483162 4.762276 2.934508 4.024203 24 H 6.148532 6.696835 5.668984 4.144310 2.633634 16 17 18 19 20 16 H 0.000000 17 N 2.940153 0.000000 18 H 3.504727 1.062050 0.000000 19 H 2.711854 1.022045 1.692408 0.000000 20 H 3.704397 1.021162 1.733057 1.654120 0.000000 21 C 2.734975 2.449392 2.194923 3.000167 3.275899 22 O 3.653270 2.514197 1.741005 3.057624 3.308283 23 O 2.926846 3.592256 3.432411 4.053181 4.396975 24 H 3.050268 2.088030 2.548929 2.910178 2.263778 21 22 23 24 21 C 0.000000 22 O 1.269175 0.000000 23 O 1.239942 2.264807 0.000000 24 H 2.178148 2.939748 2.848814 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.979101 -0.542561 -0.167837 2 6 0 0.950563 -0.731691 0.959436 3 6 0 -0.477326 -0.428656 0.548262 4 6 0 -1.118339 0.753037 0.934129 5 6 0 -2.441305 1.013098 0.574003 6 6 0 -3.149699 0.082646 -0.193454 7 6 0 -2.525999 -1.105900 -0.591284 8 6 0 -1.207327 -1.351307 -0.216879 9 1 0 -0.740725 -2.285616 -0.521261 10 1 0 -3.084605 -1.825893 -1.181335 11 8 0 -4.448227 0.275107 -0.581233 12 1 0 -4.759493 1.130368 -0.242127 13 1 0 -2.920727 1.937617 0.887397 14 1 0 -0.573853 1.489691 1.516186 15 1 0 1.000458 -1.774981 1.297150 16 1 0 1.237585 -0.106216 1.811635 17 7 0 3.221297 -1.380332 0.054930 18 1 0 3.971257 -0.714920 -0.295407 19 1 0 3.389370 -1.568032 1.045433 20 1 0 3.225227 -2.272277 -0.442253 21 6 0 2.514509 0.924913 -0.376133 22 8 0 3.764015 0.988518 -0.589424 23 8 0 1.683747 1.843963 -0.324756 24 1 0 1.565069 -0.889588 -1.118078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9076315 0.3838795 0.3464213 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 767.7685012659 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.36D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003758 0.000309 0.003020 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11082252. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 5.93D-15 for 1821 1513. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 4.57D-11 for 1574 1561. Error on total polarization charges = 0.00606 SCF Done: E(RB3LYP) = -630.014652722 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.002034452 0.000392671 -0.002379395 2 6 -0.000315210 -0.000179504 0.000482679 3 6 -0.000132042 0.000340738 0.000068521 4 6 0.000386796 -0.000167683 -0.000042182 5 6 -0.000216973 0.000025821 -0.000160477 6 6 0.000026670 0.000232325 -0.000043523 7 6 0.000204070 -0.000340720 0.000141330 8 6 -0.000359145 -0.000165184 0.000145855 9 1 -0.000112334 0.000154362 -0.000180936 10 1 0.000077998 0.000197445 -0.000008211 11 8 0.000012772 -0.000089361 0.000035405 12 1 -0.000026797 0.000038725 0.000015461 13 1 0.000112077 -0.000167836 0.000091258 14 1 -0.000174059 -0.000165927 -0.000061849 15 1 0.000138958 0.000237857 0.000272365 16 1 -0.000108447 0.000058786 0.000274271 17 7 0.000323240 -0.003540353 -0.000911031 18 1 0.000542493 0.000472053 0.001296110 19 1 -0.001448691 -0.000058172 0.000452211 20 1 0.000291255 0.000621951 -0.000603212 21 6 -0.003810394 0.000911168 -0.000703129 22 8 -0.000550142 0.001804192 -0.000214759 23 8 0.002372803 -0.000508848 0.001525165 24 1 0.000730649 -0.000104506 0.000508073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003810394 RMS 0.000904258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002864306 RMS 0.000660168 Search for a local minimum. Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -2.75D-04 DEPred=-3.72D-04 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 3.3941D+00 6.5451D-01 Trust test= 7.41D-01 RLast= 2.18D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00254 0.00486 0.00913 0.01893 Eigenvalues --- 0.02216 0.02723 0.02820 0.02831 0.02836 Eigenvalues --- 0.02840 0.02841 0.02846 0.02850 0.03708 Eigenvalues --- 0.03971 0.04601 0.05158 0.05371 0.06248 Eigenvalues --- 0.06765 0.08872 0.09533 0.12190 0.12976 Eigenvalues --- 0.15845 0.15980 0.16000 0.16000 0.16003 Eigenvalues --- 0.16014 0.16297 0.17814 0.20725 0.21982 Eigenvalues --- 0.22541 0.23188 0.23789 0.24637 0.25020 Eigenvalues --- 0.25868 0.26676 0.28349 0.29784 0.30285 Eigenvalues --- 0.30794 0.31905 0.32039 0.32067 0.32270 Eigenvalues --- 0.33163 0.33262 0.33309 0.33321 0.38884 Eigenvalues --- 0.47181 0.50351 0.50660 0.52914 0.53208 Eigenvalues --- 0.54466 0.56256 0.56565 0.56609 0.66594 Eigenvalues --- 0.95582 RFO step: Lambda=-1.86671748D-04 EMin= 1.94148534D-03 Quartic linear search produced a step of -0.19363. Iteration 1 RMS(Cart)= 0.03208612 RMS(Int)= 0.00045915 Iteration 2 RMS(Cart)= 0.00054997 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90576 0.00100 -0.00031 0.00291 0.00261 2.90837 R2 2.86251 -0.00078 -0.00099 0.00070 -0.00029 2.86222 R3 2.97806 -0.00241 -0.00187 -0.00133 -0.00321 2.97485 R4 2.06561 0.00028 0.00040 -0.00052 -0.00013 2.06548 R5 2.86576 -0.00018 -0.00011 -0.00018 -0.00029 2.86547 R6 2.07439 0.00021 0.00043 -0.00060 -0.00016 2.07423 R7 2.06996 0.00011 0.00039 -0.00068 -0.00028 2.06967 R8 2.64304 0.00025 -0.00080 0.00168 0.00088 2.64393 R9 2.65210 -0.00021 -0.00066 0.00095 0.00030 2.65240 R10 2.63721 -0.00006 -0.00062 0.00102 0.00040 2.63761 R11 2.05095 0.00023 0.00059 -0.00092 -0.00032 2.05063 R12 2.64329 0.00016 -0.00089 0.00183 0.00094 2.64423 R13 2.05520 0.00022 0.00036 -0.00028 0.00008 2.05528 R14 2.64556 -0.00006 -0.00057 0.00089 0.00032 2.64588 R15 2.58664 0.00001 -0.00021 0.00040 0.00019 2.58683 R16 2.63161 0.00027 -0.00098 0.00207 0.00109 2.63270 R17 2.05154 0.00021 0.00046 -0.00052 -0.00007 2.05148 R18 2.05564 0.00025 0.00043 -0.00044 -0.00001 2.05563 R19 1.83542 -0.00004 -0.00004 0.00004 0.00000 1.83542 R20 2.00698 -0.00137 -0.00102 0.00358 0.00256 2.00955 R21 1.93138 0.00141 -0.00059 0.00314 0.00256 1.93394 R22 1.92972 0.00077 -0.00126 0.00364 0.00238 1.93210 R23 2.39839 0.00024 -0.00041 0.00165 0.00124 2.39964 R24 2.34315 0.00252 0.00101 0.00025 0.00126 2.34441 A1 1.95271 0.00106 0.00138 0.00045 0.00179 1.95450 A2 2.02493 0.00114 0.00005 -0.00255 -0.00253 2.02240 A3 1.92293 -0.00080 0.00085 -0.00014 0.00071 1.92364 A4 1.82951 -0.00286 -0.00283 -0.00898 -0.01182 1.81770 A5 1.83680 0.00098 0.00224 0.00562 0.00789 1.84469 A6 1.88537 0.00043 -0.00170 0.00629 0.00461 1.88999 A7 1.98938 -0.00022 -0.00122 0.00116 -0.00005 1.98933 A8 1.88813 0.00039 0.00188 -0.00110 0.00078 1.88891 A9 1.90165 0.00010 -0.00073 0.00159 0.00087 1.90252 A10 1.89244 -0.00016 0.00073 -0.00245 -0.00172 1.89072 A11 1.92150 0.00000 -0.00067 0.00078 0.00012 1.92162 A12 1.86653 -0.00009 0.00014 -0.00013 0.00000 1.86653 A13 2.12417 -0.00001 -0.00004 0.00050 0.00047 2.12464 A14 2.10158 -0.00010 0.00008 -0.00094 -0.00086 2.10072 A15 2.05722 0.00011 -0.00002 0.00045 0.00043 2.05766 A16 2.11850 -0.00005 0.00000 -0.00037 -0.00038 2.11812 A17 2.08460 -0.00006 0.00013 -0.00051 -0.00039 2.08421 A18 2.08002 0.00011 -0.00012 0.00087 0.00075 2.08077 A19 2.09177 -0.00002 0.00020 -0.00024 -0.00004 2.09173 A20 2.09664 0.00005 -0.00015 0.00036 0.00021 2.09685 A21 2.09477 -0.00003 -0.00005 -0.00013 -0.00017 2.09460 A22 2.08866 0.00003 -0.00043 0.00085 0.00042 2.08909 A23 2.14403 -0.00007 -0.00007 -0.00013 -0.00021 2.14382 A24 2.05049 0.00004 0.00050 -0.00072 -0.00022 2.05027 A25 2.08871 0.00001 0.00044 -0.00084 -0.00040 2.08832 A26 2.08089 0.00004 -0.00038 0.00109 0.00071 2.08161 A27 2.11354 -0.00005 -0.00006 -0.00025 -0.00032 2.11323 A28 2.12148 -0.00008 -0.00019 0.00015 -0.00004 2.12144 A29 2.08760 -0.00003 -0.00002 -0.00021 -0.00023 2.08736 A30 2.07408 0.00010 0.00021 0.00006 0.00028 2.07435 A31 1.90596 0.00000 -0.00052 0.00095 0.00043 1.90639 A32 1.75590 -0.00091 -0.00460 -0.00084 -0.00547 1.75043 A33 1.95946 0.00097 0.00176 0.00398 0.00575 1.96521 A34 1.99834 -0.00018 0.00171 -0.00479 -0.00309 1.99525 A35 1.89508 -0.00005 0.00057 0.00390 0.00447 1.89955 A36 1.96485 0.00028 0.00150 -0.00538 -0.00391 1.96093 A37 1.88684 -0.00011 -0.00101 0.00315 0.00216 1.88900 A38 1.98598 -0.00195 -0.00132 -0.00185 -0.00317 1.98281 A39 2.04552 -0.00052 -0.00115 0.00167 0.00052 2.04604 A40 2.25162 0.00247 0.00243 0.00023 0.00267 2.25429 D1 -2.71268 -0.00121 -0.00759 -0.00841 -0.01600 -2.72868 D2 -0.60636 -0.00129 -0.00612 -0.01155 -0.01766 -0.62402 D3 1.41687 -0.00113 -0.00533 -0.01145 -0.01677 1.40010 D4 1.47280 0.00093 -0.00493 0.00518 0.00025 1.47305 D5 -2.70406 0.00085 -0.00346 0.00204 -0.00141 -2.70547 D6 -0.68083 0.00101 -0.00267 0.00214 -0.00052 -0.68135 D7 -0.67581 0.00015 -0.00338 -0.00125 -0.00463 -0.68044 D8 1.43051 0.00007 -0.00191 -0.00438 -0.00629 1.42422 D9 -2.82944 0.00023 -0.00111 -0.00429 -0.00540 -2.83484 D10 -2.48533 0.00007 -0.00970 0.04755 0.03786 -2.44746 D11 -0.47339 -0.00009 -0.01084 0.05319 0.04234 -0.43105 D12 1.68657 0.00041 -0.00937 0.05693 0.04754 1.73411 D13 -0.27688 0.00017 -0.01074 0.03841 0.02769 -0.24919 D14 1.73505 0.00000 -0.01189 0.04404 0.03217 1.76723 D15 -2.38817 0.00051 -0.01041 0.04778 0.03736 -2.35081 D16 1.70963 -0.00014 -0.01291 0.04400 0.03110 1.74072 D17 -2.56162 -0.00031 -0.01406 0.04964 0.03558 -2.52605 D18 -0.40166 0.00020 -0.01259 0.05338 0.04077 -0.36089 D19 2.40831 0.00022 0.00398 -0.03199 -0.02799 2.38032 D20 -0.74434 -0.00043 0.00179 -0.02782 -0.02601 -0.77035 D21 0.24531 0.00031 0.00433 -0.02405 -0.01974 0.22557 D22 -2.90735 -0.00034 0.00214 -0.01987 -0.01775 -2.92510 D23 -1.70673 0.00032 0.00377 -0.02892 -0.02514 -1.73187 D24 1.42380 -0.00033 0.00158 -0.02474 -0.02315 1.40065 D25 -1.81943 0.00028 -0.00444 0.04664 0.04220 -1.77723 D26 1.34468 0.00023 -0.00579 0.04592 0.04013 1.38482 D27 2.35984 0.00005 -0.00656 0.04902 0.04247 2.40231 D28 -0.75923 0.00000 -0.00790 0.04830 0.04040 -0.71883 D29 0.32340 0.00025 -0.00677 0.05016 0.04339 0.36679 D30 -2.79568 0.00020 -0.00811 0.04944 0.04132 -2.75436 D31 -3.11928 -0.00002 -0.00085 -0.00015 -0.00100 -3.12028 D32 0.03472 -0.00001 -0.00127 0.00149 0.00022 0.03494 D33 0.00035 0.00003 0.00046 0.00054 0.00100 0.00135 D34 -3.12884 0.00004 0.00005 0.00218 0.00223 -3.12662 D35 3.12530 0.00001 0.00082 -0.00026 0.00056 3.12586 D36 -0.00761 -0.00001 0.00074 -0.00024 0.00051 -0.00711 D37 0.00538 -0.00003 -0.00048 -0.00095 -0.00143 0.00395 D38 -3.12753 -0.00006 -0.00055 -0.00094 -0.00149 -3.12902 D39 -0.00472 0.00001 -0.00011 0.00032 0.00021 -0.00450 D40 3.13875 0.00000 -0.00037 0.00062 0.00025 3.13900 D41 3.12451 -0.00001 0.00030 -0.00132 -0.00102 3.12349 D42 -0.01521 -0.00002 0.00005 -0.00103 -0.00098 -0.01619 D43 0.00343 -0.00003 -0.00024 -0.00079 -0.00103 0.00240 D44 -3.14118 -0.00003 0.00010 -0.00110 -0.00100 3.14101 D45 -3.14003 -0.00002 0.00002 -0.00108 -0.00107 -3.14110 D46 -0.00146 -0.00002 0.00035 -0.00139 -0.00104 -0.00249 D47 0.00215 0.00003 0.00023 0.00038 0.00061 0.00276 D48 3.13471 0.00002 0.00034 -0.00001 0.00033 3.13504 D49 -3.13659 0.00002 -0.00009 0.00068 0.00058 -3.13600 D50 -0.00402 0.00001 0.00002 0.00028 0.00030 -0.00372 D51 0.00214 -0.00003 -0.00008 -0.00159 -0.00167 0.00046 D52 3.14077 -0.00002 0.00025 -0.00189 -0.00165 3.13913 D53 -0.00667 0.00001 0.00014 0.00050 0.00064 -0.00603 D54 3.12631 0.00003 0.00021 0.00049 0.00069 3.12701 D55 -3.13906 0.00002 0.00002 0.00090 0.00093 -3.13814 D56 -0.00608 0.00004 0.00010 0.00088 0.00098 -0.00510 Item Value Threshold Converged? Maximum Force 0.002864 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.126991 0.001800 NO RMS Displacement 0.032087 0.001200 NO Predicted change in Energy=-1.126534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027193 -0.050803 0.019638 2 6 0 -0.007786 0.009993 1.557357 3 6 0 1.385228 0.016354 2.156324 4 6 0 1.950401 -1.134152 2.717049 5 6 0 3.223488 -1.113390 3.288865 6 6 0 3.961383 0.075417 3.302735 7 6 0 3.415009 1.237479 2.744636 8 6 0 2.140279 1.199234 2.183827 9 1 0 1.722925 2.112850 1.766198 10 1 0 3.991070 2.157406 2.764657 11 8 0 5.214026 0.165114 3.847436 12 1 0 5.472838 -0.702513 4.198987 13 1 0 3.642737 -2.018964 3.721361 14 1 0 1.393990 -2.065567 2.696646 15 1 0 -0.522687 0.927152 1.871204 16 1 0 -0.584599 -0.831881 1.954912 17 7 0 -1.313549 0.506593 -0.553660 18 1 0 -1.486317 -0.186286 -1.341634 19 1 0 -2.093089 0.456195 0.107490 20 1 0 -1.241916 1.469110 -0.890964 21 6 0 0.084740 -1.488160 -0.612547 22 8 0 -0.719662 -1.684279 -1.575331 23 8 0 0.928846 -2.257330 -0.127810 24 1 0 0.773227 0.568653 -0.392990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539042 0.000000 3 C 2.562200 1.516341 0.000000 4 C 3.515757 2.547244 1.399106 0.000000 5 C 4.731158 3.834220 2.436836 1.395763 0.000000 6 C 5.167532 4.336465 2.820340 2.418705 1.399266 7 C 4.575373 3.825164 2.440751 2.787557 2.420631 8 C 3.308208 2.533958 1.403590 2.401057 2.782568 9 H 3.285541 2.731480 2.159058 3.391001 3.870249 10 H 5.343946 4.696788 3.427038 3.873107 3.400307 11 O 6.493769 5.704021 4.188280 3.690138 2.430806 12 H 6.938445 6.125612 4.625775 3.845779 2.461040 13 H 5.571785 4.703818 3.418802 2.157669 1.087606 14 H 3.639424 2.751528 2.150911 1.085146 2.145793 15 H 2.151792 1.097635 2.133304 3.328752 4.495264 16 H 2.160108 1.095223 2.154133 2.664291 4.044775 17 N 1.514620 2.531407 3.855871 4.903361 6.162309 18 H 2.000115 3.260173 4.530181 5.402073 6.669581 19 H 2.129012 2.578701 4.060772 5.068414 6.391458 20 H 2.148229 3.105861 4.277657 5.475913 6.639285 21 C 1.574224 2.638466 3.409028 3.833043 5.021275 22 O 2.385724 3.631949 4.609551 5.084919 6.287666 23 O 2.409255 2.976209 3.255025 3.224643 4.271726 24 H 1.093005 2.173921 2.679287 3.735991 4.731712 6 7 8 9 10 6 C 0.000000 7 C 1.400138 0.000000 8 C 2.414817 1.393164 0.000000 9 H 3.394521 2.141673 1.087792 0.000000 10 H 2.150602 1.085594 2.163535 2.478586 0.000000 11 O 1.368890 2.366981 3.644849 4.506996 2.576288 12 H 1.921702 3.180152 4.333989 5.282667 3.525915 13 H 2.159448 3.407385 3.870167 4.957845 4.298685 14 H 3.397449 3.872587 3.388046 4.293378 4.958120 15 H 4.783474 4.045323 2.695023 2.541590 4.762960 16 H 4.827605 4.571956 3.406287 3.745894 5.525240 17 N 6.548481 5.811386 4.461224 4.145114 6.471120 18 H 7.163525 6.538173 5.244115 5.024328 7.235765 19 H 6.856473 6.156629 4.773331 4.478591 6.853587 20 H 6.826698 5.912545 4.578910 4.033013 6.420394 21 C 5.727352 5.458065 4.389423 4.616205 6.321003 22 O 6.986003 6.655395 5.534002 5.616959 7.468938 23 O 5.138738 5.161941 4.331175 4.828695 6.101924 24 H 4.905711 4.155843 2.984367 2.819319 4.780103 11 12 13 14 15 11 O 0.000000 12 H 0.971261 0.000000 13 H 2.693519 2.304440 0.000000 14 H 4.570879 4.555431 2.471654 0.000000 15 H 6.115233 6.634810 5.427102 3.648475 0.000000 16 H 6.180591 6.461049 4.732851 2.446828 1.762111 17 N 7.880069 8.372851 7.015626 4.950885 2.585014 18 H 8.482012 8.910376 7.436385 5.304297 3.534212 19 H 8.213761 8.679067 7.217076 5.022224 2.408039 20 H 8.113694 8.701234 7.569679 5.684442 2.905267 21 C 6.995309 7.266340 5.632393 3.605314 3.517345 22 O 8.248352 8.523712 6.870042 4.781495 4.328622 23 O 6.327210 6.464247 4.715733 2.868917 4.030375 24 H 6.153434 6.692418 5.644265 4.107348 2.633341 16 17 18 19 20 16 H 0.000000 17 N 2.935270 0.000000 18 H 3.478088 1.063406 0.000000 19 H 2.710655 1.023398 1.697326 0.000000 20 H 3.718283 1.022421 1.732966 1.657529 0.000000 21 C 2.733232 2.436743 2.166717 3.006977 3.253149 22 O 3.634203 2.489263 1.698928 3.049560 3.268787 23 O 2.942813 3.584543 3.405232 4.068252 4.379608 24 H 3.052512 2.093872 2.564254 2.911854 2.262654 21 22 23 24 21 C 0.000000 22 O 1.269834 0.000000 23 O 1.240608 2.267439 0.000000 24 H 2.180069 2.949975 2.842660 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.977565 -0.544892 -0.183771 2 6 0 0.950269 -0.751354 0.943478 3 6 0 -0.477819 -0.439000 0.540624 4 6 0 -1.099974 0.759782 0.905783 5 6 0 -2.423195 1.028497 0.552180 6 6 0 -3.150878 0.089504 -0.187221 7 6 0 -2.546069 -1.115498 -0.564798 8 6 0 -1.226318 -1.369023 -0.197530 9 1 0 -0.773705 -2.315195 -0.485961 10 1 0 -3.118997 -1.841666 -1.133082 11 8 0 -4.451034 0.289388 -0.566034 12 1 0 -4.749151 1.155087 -0.241936 13 1 0 -2.888073 1.966001 0.848591 14 1 0 -0.539771 1.502320 1.464667 15 1 0 0.997248 -1.800440 1.262876 16 1 0 1.239916 -0.141799 1.806068 17 7 0 3.229029 -1.370497 0.031373 18 1 0 3.971075 -0.675484 -0.280329 19 1 0 3.384251 -1.599937 1.016567 20 1 0 3.258523 -2.238724 -0.507751 21 6 0 2.512485 0.924512 -0.365132 22 8 0 3.767491 0.989954 -0.547213 23 8 0 1.678024 1.841592 -0.323339 24 1 0 1.563230 -0.879321 -1.138309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9189410 0.3844583 0.3456424 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.0642870881 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.37D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001096 -0.000551 0.000696 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 6.69D-15 for 1778 218. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 673. Iteration 1 A^-1*A deviation from orthogonality is 5.05D-11 for 1473 1464. Error on total polarization charges = 0.00607 SCF Done: E(RB3LYP) = -630.014771578 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000464090 -0.000172211 -0.001943432 2 6 -0.000087184 0.000120905 0.000168779 3 6 0.000205626 0.000357021 0.000154820 4 6 0.000564738 0.000100115 0.000068895 5 6 -0.000346158 0.000333673 -0.000310763 6 6 -0.000059056 0.000212383 -0.000073071 7 6 -0.000158392 -0.000629450 0.000033665 8 6 -0.000089984 -0.000411143 0.000292275 9 1 -0.000121795 0.000135949 -0.000148607 10 1 0.000130855 0.000178541 0.000014325 11 8 -0.000037349 -0.000070681 0.000001472 12 1 -0.000069300 0.000023982 -0.000010457 13 1 0.000091519 -0.000139528 0.000110109 14 1 -0.000176023 -0.000163216 -0.000022724 15 1 0.000058101 0.000160511 0.000059106 16 1 -0.000227854 -0.000086517 0.000169435 17 7 0.000044342 0.000982017 0.000690625 18 1 0.000278255 -0.000399560 0.000290474 19 1 -0.000224698 0.000136017 -0.000095031 20 1 -0.000266721 -0.000233776 0.000254070 21 6 -0.001822290 0.000366709 0.000418532 22 8 0.000272155 -0.000530374 -0.000774970 23 8 0.001190814 -0.000304924 0.000224745 24 1 0.000386307 0.000033558 0.000427728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943432 RMS 0.000449017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001278768 RMS 0.000291024 Search for a local minimum. Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.19D-04 DEPred=-1.13D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 3.3941D+00 4.9940D-01 Trust test= 1.06D+00 RLast= 1.66D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00148 0.00259 0.00468 0.00921 0.01894 Eigenvalues --- 0.02215 0.02722 0.02820 0.02832 0.02837 Eigenvalues --- 0.02840 0.02841 0.02847 0.02850 0.03787 Eigenvalues --- 0.03959 0.04536 0.05065 0.05369 0.06223 Eigenvalues --- 0.06767 0.09159 0.09536 0.12729 0.12977 Eigenvalues --- 0.15923 0.15977 0.16000 0.16000 0.16008 Eigenvalues --- 0.16068 0.16401 0.17997 0.21253 0.21981 Eigenvalues --- 0.22704 0.23118 0.23865 0.24728 0.25017 Eigenvalues --- 0.26397 0.26978 0.28133 0.29897 0.30512 Eigenvalues --- 0.30790 0.31992 0.32066 0.32198 0.32351 Eigenvalues --- 0.33239 0.33285 0.33311 0.33559 0.45018 Eigenvalues --- 0.47687 0.50359 0.50661 0.52915 0.53213 Eigenvalues --- 0.54817 0.56104 0.56599 0.56693 0.65747 Eigenvalues --- 0.95590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.02140907D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05625 -0.05625 Iteration 1 RMS(Cart)= 0.02350770 RMS(Int)= 0.00024683 Iteration 2 RMS(Cart)= 0.00030080 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90837 0.00049 0.00015 0.00279 0.00294 2.91131 R2 2.86222 -0.00011 -0.00002 -0.00029 -0.00031 2.86191 R3 2.97485 0.00046 -0.00018 0.00126 0.00108 2.97594 R4 2.06548 0.00014 -0.00001 -0.00010 -0.00011 2.06537 R5 2.86547 -0.00001 -0.00002 0.00011 0.00010 2.86557 R6 2.07423 0.00012 -0.00001 0.00004 0.00003 2.07426 R7 2.06967 0.00025 -0.00002 0.00041 0.00040 2.07007 R8 2.64393 -0.00001 0.00005 0.00056 0.00061 2.64454 R9 2.65240 -0.00047 0.00002 -0.00050 -0.00049 2.65191 R10 2.63761 -0.00039 0.00002 -0.00036 -0.00034 2.63727 R11 2.05063 0.00023 -0.00002 0.00015 0.00013 2.05076 R12 2.64423 -0.00019 0.00005 0.00034 0.00040 2.64463 R13 2.05528 0.00019 0.00000 0.00044 0.00045 2.05572 R14 2.64588 -0.00036 0.00002 -0.00041 -0.00039 2.64549 R15 2.58683 -0.00010 0.00001 -0.00001 0.00000 2.58683 R16 2.63270 -0.00012 0.00006 0.00053 0.00059 2.63329 R17 2.05148 0.00022 0.00000 0.00042 0.00041 2.05189 R18 2.05563 0.00022 0.00000 0.00039 0.00039 2.05602 R19 1.83542 -0.00005 0.00000 -0.00008 -0.00008 1.83534 R20 2.00955 0.00000 0.00014 0.00327 0.00341 2.01296 R21 1.93394 0.00011 0.00014 0.00067 0.00082 1.93476 R22 1.93210 -0.00033 0.00013 -0.00049 -0.00036 1.93174 R23 2.39964 0.00050 0.00007 0.00099 0.00106 2.40070 R24 2.34441 0.00109 0.00007 0.00161 0.00168 2.34609 A1 1.95450 -0.00092 0.00010 -0.00453 -0.00443 1.95007 A2 2.02240 -0.00007 -0.00014 -0.00166 -0.00181 2.02060 A3 1.92364 0.00006 0.00004 -0.00280 -0.00275 1.92089 A4 1.81770 0.00079 -0.00066 0.00181 0.00113 1.81883 A5 1.84469 0.00038 0.00044 0.00610 0.00654 1.85123 A6 1.88999 -0.00015 0.00026 0.00218 0.00243 1.89242 A7 1.98933 0.00007 0.00000 0.00170 0.00170 1.99102 A8 1.88891 0.00003 0.00004 -0.00108 -0.00103 1.88788 A9 1.90252 0.00002 0.00005 0.00112 0.00117 1.90368 A10 1.89072 -0.00007 -0.00010 -0.00221 -0.00230 1.88842 A11 1.92162 -0.00003 0.00001 0.00065 0.00065 1.92227 A12 1.86653 -0.00001 0.00000 -0.00036 -0.00036 1.86617 A13 2.12464 0.00001 0.00003 0.00047 0.00049 2.12513 A14 2.10072 -0.00004 -0.00005 -0.00071 -0.00076 2.09996 A15 2.05766 0.00003 0.00002 0.00026 0.00028 2.05794 A16 2.11812 -0.00003 -0.00002 -0.00034 -0.00036 2.11776 A17 2.08421 -0.00005 -0.00002 -0.00049 -0.00051 2.08370 A18 2.08077 0.00009 0.00004 0.00083 0.00087 2.08164 A19 2.09173 0.00003 0.00000 0.00018 0.00018 2.09192 A20 2.09685 0.00002 0.00001 0.00021 0.00022 2.09708 A21 2.09460 -0.00005 -0.00001 -0.00040 -0.00041 2.09419 A22 2.08909 -0.00004 0.00002 0.00004 0.00006 2.08914 A23 2.14382 -0.00007 -0.00001 -0.00037 -0.00038 2.14344 A24 2.05027 0.00011 -0.00001 0.00033 0.00032 2.05059 A25 2.08832 0.00006 -0.00002 -0.00006 -0.00009 2.08823 A26 2.08161 -0.00005 0.00004 0.00028 0.00032 2.08192 A27 2.11323 -0.00002 -0.00002 -0.00022 -0.00024 2.11299 A28 2.12144 -0.00004 0.00000 -0.00008 -0.00008 2.12136 A29 2.08736 -0.00005 -0.00001 -0.00043 -0.00044 2.08692 A30 2.07435 0.00010 0.00002 0.00051 0.00053 2.07488 A31 1.90639 -0.00009 0.00002 -0.00037 -0.00035 1.90605 A32 1.75043 -0.00079 -0.00031 -0.00807 -0.00838 1.74205 A33 1.96521 0.00034 0.00032 0.00434 0.00466 1.96987 A34 1.99525 0.00033 -0.00017 0.00110 0.00092 1.99617 A35 1.89955 0.00009 0.00025 0.00396 0.00422 1.90377 A36 1.96093 0.00034 -0.00022 -0.00062 -0.00086 1.96008 A37 1.88900 -0.00031 0.00012 -0.00077 -0.00066 1.88834 A38 1.98281 0.00128 -0.00018 0.00489 0.00470 1.98751 A39 2.04604 -0.00094 0.00003 -0.00230 -0.00228 2.04377 A40 2.25429 -0.00035 0.00015 -0.00265 -0.00250 2.25178 D1 -2.72868 0.00008 -0.00090 -0.02118 -0.02208 -2.75076 D2 -0.62402 0.00005 -0.00099 -0.02366 -0.02465 -0.64867 D3 1.40010 0.00006 -0.00094 -0.02407 -0.02502 1.37508 D4 1.47305 -0.00020 0.00001 -0.01884 -0.01883 1.45423 D5 -2.70547 -0.00023 -0.00008 -0.02131 -0.02139 -2.72687 D6 -0.68135 -0.00022 -0.00003 -0.02173 -0.02176 -0.70311 D7 -0.68044 0.00001 -0.00026 -0.01821 -0.01847 -0.69891 D8 1.42422 -0.00002 -0.00035 -0.02068 -0.02104 1.40319 D9 -2.83484 -0.00001 -0.00030 -0.02110 -0.02141 -2.85625 D10 -2.44746 0.00008 0.00213 0.02264 0.02478 -2.42269 D11 -0.43105 -0.00012 0.00238 0.02453 0.02690 -0.40415 D12 1.73411 0.00001 0.00267 0.02795 0.03062 1.76473 D13 -0.24919 -0.00003 0.00156 0.01909 0.02065 -0.22854 D14 1.76723 -0.00022 0.00181 0.02097 0.02278 1.79000 D15 -2.35081 -0.00010 0.00210 0.02440 0.02650 -2.32431 D16 1.74072 0.00029 0.00175 0.02473 0.02650 1.76722 D17 -2.52605 0.00009 0.00200 0.02662 0.02862 -2.49743 D18 -0.36089 0.00022 0.00229 0.03004 0.03234 -0.32855 D19 2.38032 0.00019 -0.00157 -0.01893 -0.02051 2.35981 D20 -0.77035 -0.00056 -0.00146 -0.02523 -0.02669 -0.79703 D21 0.22557 0.00082 -0.00111 -0.01349 -0.01460 0.21097 D22 -2.92510 0.00007 -0.00100 -0.01978 -0.02078 -2.94588 D23 -1.73187 0.00009 -0.00141 -0.02210 -0.02352 -1.75539 D24 1.40065 -0.00066 -0.00130 -0.02839 -0.02969 1.37095 D25 -1.77723 0.00005 0.00237 0.02567 0.02805 -1.74918 D26 1.38482 0.00002 0.00226 0.02478 0.02704 1.41186 D27 2.40231 0.00002 0.00239 0.02752 0.02990 2.43221 D28 -0.71883 0.00000 0.00227 0.02663 0.02890 -0.68993 D29 0.36679 0.00010 0.00244 0.02886 0.03130 0.39809 D30 -2.75436 0.00008 0.00232 0.02797 0.03030 -2.72406 D31 -3.12028 -0.00001 -0.00006 -0.00019 -0.00025 -3.12053 D32 0.03494 -0.00003 0.00001 -0.00038 -0.00037 0.03457 D33 0.00135 0.00001 0.00006 0.00066 0.00072 0.00207 D34 -3.12662 -0.00001 0.00013 0.00048 0.00060 -3.12602 D35 3.12586 0.00003 0.00003 0.00079 0.00082 3.12668 D36 -0.00711 -0.00002 0.00003 -0.00061 -0.00058 -0.00769 D37 0.00395 0.00001 -0.00008 -0.00007 -0.00015 0.00380 D38 -3.12902 -0.00004 -0.00008 -0.00147 -0.00155 -3.13057 D39 -0.00450 -0.00001 0.00001 -0.00039 -0.00038 -0.00488 D40 3.13900 -0.00003 0.00001 -0.00086 -0.00085 3.13815 D41 3.12349 0.00001 -0.00006 -0.00022 -0.00027 3.12321 D42 -0.01619 -0.00001 -0.00006 -0.00068 -0.00074 -0.01693 D43 0.00240 -0.00001 -0.00006 -0.00048 -0.00054 0.00186 D44 3.14101 -0.00001 -0.00006 -0.00083 -0.00088 3.14012 D45 -3.14110 0.00001 -0.00006 -0.00001 -0.00007 -3.14117 D46 -0.00249 0.00001 -0.00006 -0.00036 -0.00042 -0.00291 D47 0.00276 0.00003 0.00003 0.00106 0.00110 0.00386 D48 3.13504 0.00001 0.00002 0.00034 0.00036 3.13540 D49 -3.13600 0.00003 0.00003 0.00139 0.00142 -3.13458 D50 -0.00372 0.00002 0.00002 0.00067 0.00068 -0.00304 D51 0.00046 -0.00002 -0.00009 -0.00146 -0.00156 -0.00109 D52 3.13913 -0.00002 -0.00009 -0.00180 -0.00189 3.13724 D53 -0.00603 -0.00003 0.00004 -0.00079 -0.00075 -0.00678 D54 3.12701 0.00002 0.00004 0.00059 0.00063 3.12764 D55 -3.13814 -0.00001 0.00005 -0.00006 -0.00001 -3.13814 D56 -0.00510 0.00003 0.00006 0.00133 0.00138 -0.00372 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.079167 0.001800 NO RMS Displacement 0.023501 0.001200 NO Predicted change in Energy=-3.595309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027100 -0.046045 0.014770 2 6 0 -0.006612 0.030935 1.553307 3 6 0 1.385549 0.027444 2.154409 4 6 0 1.949937 -1.131639 2.698830 5 6 0 3.222230 -1.119158 3.272211 6 6 0 3.960478 0.069333 3.304030 7 6 0 3.415407 1.239152 2.761599 8 6 0 2.140752 1.209388 2.199329 9 1 0 1.723947 2.128657 1.793176 10 1 0 3.991687 2.158809 2.795090 11 8 0 5.212088 0.150618 3.852416 12 1 0 5.468834 -0.721787 4.193381 13 1 0 3.641068 -2.030839 3.692705 14 1 0 1.392848 -2.062297 2.663824 15 1 0 -0.508491 0.958930 1.856258 16 1 0 -0.595534 -0.797851 1.961055 17 7 0 -1.321830 0.493361 -0.556450 18 1 0 -1.497897 -0.228180 -1.320030 19 1 0 -2.094647 0.465895 0.114539 20 1 0 -1.255491 1.443298 -0.928171 21 6 0 0.094566 -1.490696 -0.600184 22 8 0 -0.723528 -1.717857 -1.545184 23 8 0 0.965572 -2.236436 -0.124231 24 1 0 0.769556 0.575193 -0.402291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540599 0.000000 3 C 2.564963 1.516393 0.000000 4 C 3.505904 2.547917 1.399429 0.000000 5 C 4.724473 3.834419 2.436714 1.395584 0.000000 6 C 5.170427 4.336393 2.820220 2.418859 1.399476 7 C 4.587773 3.824915 2.440746 2.787866 2.420675 8 C 3.323852 2.533233 1.403332 2.401316 2.782589 9 H 3.310321 2.729984 2.158726 3.391284 3.870491 10 H 5.361177 4.696411 3.427119 3.873637 3.400703 11 O 6.497330 5.703951 4.188174 3.690065 2.430741 12 H 6.937053 6.125119 4.625145 3.845036 2.460424 13 H 5.560762 4.704626 3.419100 2.157840 1.087842 14 H 3.619255 2.751972 2.150947 1.085217 2.146226 15 H 2.152392 1.097650 2.131654 3.335307 4.499073 16 H 2.162489 1.095432 2.154805 2.671169 4.049406 17 N 1.514456 2.528777 3.859499 4.893049 6.156894 18 H 1.994519 3.247636 4.522315 5.371688 6.645459 19 H 2.132320 2.572768 4.057717 5.058589 6.383766 20 H 2.148541 3.116441 4.299074 5.482719 6.652773 21 C 1.574797 2.638773 3.399877 3.801948 4.991570 22 O 2.390276 3.629447 4.602311 5.050021 6.255777 23 O 2.408844 2.983328 3.239403 3.187353 4.228077 24 H 1.092949 2.173251 2.686297 3.731424 4.731639 6 7 8 9 10 6 C 0.000000 7 C 1.399932 0.000000 8 C 2.414849 1.393478 0.000000 9 H 3.394932 2.142452 1.087999 0.000000 10 H 2.150792 1.085813 2.163861 2.479392 0.000000 11 O 1.368891 2.367034 3.645106 4.507797 2.576848 12 H 1.921446 3.179912 4.333799 5.283010 3.526331 13 H 2.159586 3.407451 3.870425 4.958323 4.299046 14 H 3.398004 3.872966 3.388072 4.293221 4.958723 15 H 4.781120 4.036724 2.683079 2.521115 4.751076 16 H 4.828336 4.569234 3.401917 3.737997 5.520874 17 N 6.556362 5.831558 4.482910 4.179915 6.499231 18 H 7.159909 6.553878 5.262343 5.062313 7.264122 19 H 6.855264 6.161619 4.778884 4.490463 6.862563 20 H 6.856066 5.955953 4.622817 4.092982 6.473601 21 C 5.711554 5.457256 4.394838 4.634951 6.327268 22 O 6.974871 6.665063 5.549255 5.650703 7.489978 23 O 5.102843 5.139010 4.318990 4.827589 6.082597 24 H 4.916776 4.177508 3.008456 2.853803 4.807621 11 12 13 14 15 11 O 0.000000 12 H 0.971219 0.000000 13 H 2.693021 2.303263 0.000000 14 H 4.571251 4.555236 2.472667 0.000000 15 H 6.112531 6.634407 5.434160 3.659926 0.000000 16 H 6.181044 6.462632 4.740007 2.458936 1.762055 17 N 7.889718 8.375595 7.004089 4.926563 2.588327 18 H 8.480659 8.898128 7.401760 5.252759 3.532274 19 H 8.213373 8.674894 7.206620 5.005319 2.406774 20 H 8.145834 8.725505 7.576174 5.674973 2.923298 21 C 6.979154 7.242392 5.594491 3.558934 3.521143 22 O 8.237525 8.501095 6.825184 4.723709 4.333732 23 O 6.288454 6.419915 4.665785 2.825976 4.038014 24 H 6.165946 6.699669 5.639679 4.092176 2.623300 16 17 18 19 20 16 H 0.000000 17 N 2.921056 0.000000 18 H 3.450262 1.065212 0.000000 19 H 2.693328 1.023829 1.701716 0.000000 20 H 3.715632 1.022232 1.733826 1.657330 0.000000 21 C 2.741572 2.438150 2.155937 3.021875 3.246313 22 O 3.627190 2.495004 1.693954 3.066499 3.264443 23 O 2.975735 3.587591 3.395836 4.089565 4.372629 24 H 3.055181 2.098656 2.574684 2.912511 2.265165 21 22 23 24 21 C 0.000000 22 O 1.270396 0.000000 23 O 1.241495 2.267397 0.000000 24 H 2.182354 2.965397 2.832136 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.983022 -0.548386 -0.197119 2 6 0 0.953490 -0.780477 0.925219 3 6 0 -0.474444 -0.455455 0.531756 4 6 0 -1.083663 0.749624 0.899227 5 6 0 -2.406568 1.029131 0.553605 6 6 0 -3.147128 0.095500 -0.180176 7 6 0 -2.555125 -1.114690 -0.560680 8 6 0 -1.235233 -1.379535 -0.200786 9 1 0 -0.791711 -2.329480 -0.491705 10 1 0 -3.137696 -1.836691 -1.124874 11 8 0 -4.448187 0.306242 -0.549901 12 1 0 -4.736748 1.174035 -0.222892 13 1 0 -2.862042 1.970862 0.852079 14 1 0 -0.512818 1.487610 1.453491 15 1 0 0.996706 -1.838043 1.215947 16 1 0 1.244735 -0.195860 1.804634 17 7 0 3.242193 -1.361323 0.020137 18 1 0 3.974514 -0.639621 -0.258298 19 1 0 3.383948 -1.620937 1.000307 20 1 0 3.299170 -2.210315 -0.546364 21 6 0 2.500310 0.930447 -0.356658 22 8 0 3.758130 1.021499 -0.509970 23 8 0 1.648271 1.833133 -0.334371 24 1 0 1.572911 -0.876250 -1.155686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202213 0.3858392 0.3460077 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.3279038048 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.37D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004430 -0.000568 -0.000441 Ang= -0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10841403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 497. Iteration 1 A*A^-1 deviation from orthogonality is 6.10D-15 for 1704 516. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-13 for 1390 1362. Error on total polarization charges = 0.00606 SCF Done: E(RB3LYP) = -630.014801987 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000089607 -0.000596716 -0.000338348 2 6 0.000230019 0.000178209 0.000024392 3 6 0.000217202 0.000204440 0.000094838 4 6 0.000378875 0.000200966 0.000216449 5 6 -0.000317126 0.000235909 -0.000235772 6 6 -0.000106458 0.000203207 -0.000074178 7 6 -0.000202331 -0.000415391 -0.000001913 8 6 0.000027814 -0.000374246 0.000182461 9 1 -0.000042600 0.000062713 -0.000025132 10 1 0.000070203 0.000040845 0.000025623 11 8 -0.000030414 -0.000051079 -0.000021335 12 1 -0.000021303 -0.000003522 -0.000001744 13 1 0.000010913 -0.000030124 0.000047763 14 1 -0.000029333 -0.000068977 -0.000019462 15 1 -0.000054967 0.000063162 -0.000087463 16 1 -0.000201242 -0.000132853 0.000004554 17 7 0.000298757 0.000051566 -0.000142803 18 1 -0.000506407 0.000108053 0.000014486 19 1 0.000239014 -0.000150410 -0.000232445 20 1 -0.000178541 -0.000156898 0.000120919 21 6 0.000010689 -0.000550784 0.000079330 22 8 -0.000043605 0.000837117 0.000400048 23 8 0.000090744 0.000305987 -0.000119180 24 1 0.000070492 0.000038825 0.000088912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837117 RMS 0.000221699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182884 RMS 0.000218568 Search for a local minimum. Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.04D-05 DEPred=-3.60D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 3.3941D+00 4.1769D-01 Trust test= 8.46D-01 RLast= 1.39D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00106 0.00255 0.00511 0.01016 0.01901 Eigenvalues --- 0.02215 0.02723 0.02818 0.02833 0.02835 Eigenvalues --- 0.02839 0.02841 0.02846 0.02851 0.03645 Eigenvalues --- 0.03956 0.04616 0.05176 0.05409 0.06212 Eigenvalues --- 0.06801 0.08264 0.09587 0.12986 0.13853 Eigenvalues --- 0.15943 0.15983 0.16000 0.16002 0.16007 Eigenvalues --- 0.16040 0.16364 0.17511 0.21677 0.21976 Eigenvalues --- 0.22572 0.23052 0.23873 0.24705 0.25012 Eigenvalues --- 0.26576 0.27388 0.28010 0.29895 0.30752 Eigenvalues --- 0.31962 0.32056 0.32153 0.32327 0.33205 Eigenvalues --- 0.33278 0.33309 0.33350 0.34306 0.45046 Eigenvalues --- 0.50359 0.50660 0.52825 0.52903 0.53211 Eigenvalues --- 0.54625 0.55976 0.56619 0.56693 0.66876 Eigenvalues --- 0.96705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.08987123D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88329 0.25707 -0.14036 Iteration 1 RMS(Cart)= 0.01147215 RMS(Int)= 0.00011118 Iteration 2 RMS(Cart)= 0.00012144 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91131 0.00012 0.00002 0.00173 0.00176 2.91307 R2 2.86191 0.00016 0.00000 0.00080 0.00080 2.86270 R3 2.97594 -0.00067 -0.00058 -0.00089 -0.00147 2.97446 R4 2.06537 0.00004 -0.00001 0.00010 0.00009 2.06547 R5 2.86557 0.00004 -0.00005 0.00013 0.00008 2.86565 R6 2.07426 0.00006 -0.00003 0.00020 0.00018 2.07444 R7 2.07007 0.00021 -0.00009 0.00074 0.00066 2.07072 R8 2.64454 -0.00013 0.00005 0.00017 0.00022 2.64476 R9 2.65191 -0.00038 0.00010 -0.00078 -0.00069 2.65123 R10 2.63727 -0.00042 0.00010 -0.00076 -0.00066 2.63661 R11 2.05076 0.00007 -0.00006 0.00027 0.00021 2.05097 R12 2.64463 -0.00021 0.00009 -0.00005 0.00003 2.64466 R13 2.05572 0.00004 -0.00004 0.00030 0.00026 2.05598 R14 2.64549 -0.00038 0.00009 -0.00073 -0.00064 2.64485 R15 2.58683 -0.00006 0.00003 -0.00006 -0.00004 2.58679 R16 2.63329 -0.00023 0.00008 0.00007 0.00015 2.63344 R17 2.05189 0.00008 -0.00006 0.00036 0.00030 2.05219 R18 2.05602 0.00008 -0.00005 0.00036 0.00032 2.05634 R19 1.83534 -0.00001 0.00001 -0.00005 -0.00004 1.83530 R20 2.01296 0.00000 -0.00004 0.00006 0.00002 2.01298 R21 1.93476 -0.00033 0.00026 -0.00008 0.00019 1.93494 R22 1.93174 -0.00021 0.00038 -0.00008 0.00029 1.93203 R23 2.40070 -0.00042 0.00005 -0.00024 -0.00019 2.40051 R24 2.34609 -0.00016 -0.00002 0.00085 0.00083 2.34692 A1 1.95007 -0.00034 0.00077 -0.00620 -0.00544 1.94463 A2 2.02060 0.00048 -0.00014 0.00148 0.00132 2.02192 A3 1.92089 -0.00005 0.00042 -0.00116 -0.00074 1.92015 A4 1.81883 -0.00022 -0.00179 0.00140 -0.00040 1.81843 A5 1.85123 0.00020 0.00034 0.00289 0.00324 1.85447 A6 1.89242 -0.00007 0.00036 0.00201 0.00238 1.89480 A7 1.99102 0.00052 -0.00021 0.00297 0.00277 1.99379 A8 1.88788 -0.00027 0.00023 -0.00249 -0.00226 1.88562 A9 1.90368 -0.00017 -0.00001 0.00048 0.00046 1.90415 A10 1.88842 -0.00011 0.00003 -0.00161 -0.00158 1.88684 A11 1.92227 -0.00007 -0.00006 0.00114 0.00107 1.92334 A12 1.86617 0.00007 0.00004 -0.00082 -0.00078 1.86539 A13 2.12513 0.00010 0.00001 0.00032 0.00033 2.12546 A14 2.09996 -0.00005 -0.00003 -0.00030 -0.00034 2.09962 A15 2.05794 -0.00005 0.00003 -0.00005 -0.00002 2.05792 A16 2.11776 0.00000 -0.00001 -0.00010 -0.00011 2.11765 A17 2.08370 0.00000 0.00000 -0.00024 -0.00023 2.08347 A18 2.08164 0.00000 0.00000 0.00034 0.00035 2.08199 A19 2.09192 0.00005 -0.00003 0.00019 0.00017 2.09208 A20 2.09708 -0.00001 0.00000 0.00013 0.00014 2.09721 A21 2.09419 -0.00003 0.00002 -0.00032 -0.00030 2.09389 A22 2.08914 -0.00006 0.00005 -0.00014 -0.00009 2.08906 A23 2.14344 -0.00004 0.00002 -0.00029 -0.00028 2.14316 A24 2.05059 0.00009 -0.00007 0.00043 0.00037 2.05096 A25 2.08823 0.00004 -0.00005 0.00005 0.00000 2.08823 A26 2.08192 -0.00006 0.00006 -0.00008 -0.00002 2.08190 A27 2.11299 0.00002 -0.00002 0.00003 0.00001 2.11300 A28 2.12136 0.00002 0.00000 0.00004 0.00005 2.12141 A29 2.08692 -0.00002 0.00002 -0.00022 -0.00020 2.08672 A30 2.07488 0.00000 -0.00002 0.00019 0.00016 2.07505 A31 1.90605 -0.00003 0.00010 -0.00025 -0.00015 1.90590 A32 1.74205 0.00066 0.00021 0.00436 0.00456 1.74661 A33 1.96987 -0.00023 0.00026 -0.00115 -0.00088 1.96899 A34 1.99617 0.00017 -0.00054 0.00113 0.00059 1.99675 A35 1.90377 -0.00034 0.00014 -0.00299 -0.00285 1.90092 A36 1.96008 -0.00023 -0.00045 -0.00056 -0.00102 1.95905 A37 1.88834 -0.00004 0.00038 -0.00076 -0.00038 1.88796 A38 1.98751 -0.00118 -0.00099 -0.00046 -0.00146 1.98606 A39 2.04377 0.00039 0.00034 -0.00051 -0.00017 2.04360 A40 2.25178 0.00079 0.00067 0.00088 0.00155 2.25333 D1 -2.75076 -0.00002 0.00033 -0.01043 -0.01010 -2.76086 D2 -0.64867 -0.00002 0.00040 -0.01234 -0.01194 -0.66061 D3 1.37508 -0.00017 0.00057 -0.01441 -0.01384 1.36124 D4 1.45423 0.00020 0.00223 -0.00856 -0.00633 1.44790 D5 -2.72687 0.00020 0.00230 -0.01047 -0.00817 -2.73504 D6 -0.70311 0.00005 0.00247 -0.01254 -0.01007 -0.71319 D7 -0.69891 -0.00002 0.00151 -0.01142 -0.00992 -0.70882 D8 1.40319 -0.00002 0.00157 -0.01333 -0.01176 1.39143 D9 -2.85625 -0.00017 0.00174 -0.01540 -0.01366 -2.86991 D10 -2.42269 -0.00001 0.00242 0.01218 0.01460 -2.40809 D11 -0.40415 -0.00013 0.00280 0.01067 0.01347 -0.39068 D12 1.76473 -0.00023 0.00310 0.00961 0.01270 1.77742 D13 -0.22854 0.00022 0.00148 0.01124 0.01273 -0.21581 D14 1.79000 0.00011 0.00186 0.00973 0.01160 1.80160 D15 -2.32431 0.00000 0.00215 0.00867 0.01082 -2.31349 D16 1.76722 0.00012 0.00127 0.01527 0.01654 1.78376 D17 -2.49743 0.00001 0.00165 0.01376 0.01541 -2.48202 D18 -0.32855 -0.00009 0.00195 0.01269 0.01463 -0.31392 D19 2.35981 -0.00019 -0.00154 -0.02164 -0.02317 2.33664 D20 -0.79703 -0.00034 -0.00054 -0.02678 -0.02731 -0.82435 D21 0.21097 0.00012 -0.00107 -0.01572 -0.01679 0.19418 D22 -2.94588 -0.00003 -0.00007 -0.02085 -0.02092 -2.96680 D23 -1.75539 0.00003 -0.00078 -0.02048 -0.02126 -1.77664 D24 1.37095 -0.00012 0.00022 -0.02561 -0.02540 1.34556 D25 -1.74918 -0.00012 0.00265 0.00210 0.00475 -1.74443 D26 1.41186 -0.00008 0.00248 0.00374 0.00621 1.41807 D27 2.43221 -0.00003 0.00247 0.00450 0.00697 2.43918 D28 -0.68993 0.00001 0.00230 0.00613 0.00843 -0.68150 D29 0.39809 -0.00002 0.00244 0.00578 0.00822 0.40631 D30 -2.72406 0.00002 0.00226 0.00742 0.00968 -2.71438 D31 -3.12053 0.00003 -0.00011 0.00121 0.00109 -3.11943 D32 0.03457 0.00002 0.00007 0.00089 0.00097 0.03554 D33 0.00207 -0.00001 0.00006 -0.00039 -0.00034 0.00173 D34 -3.12602 -0.00002 0.00024 -0.00071 -0.00047 -3.12648 D35 3.12668 -0.00001 -0.00002 -0.00032 -0.00034 3.12635 D36 -0.00769 -0.00002 0.00014 -0.00164 -0.00150 -0.00919 D37 0.00380 0.00003 -0.00018 0.00125 0.00107 0.00487 D38 -3.13057 0.00001 -0.00003 -0.00007 -0.00010 -3.13067 D39 -0.00488 -0.00001 0.00007 -0.00036 -0.00029 -0.00517 D40 3.13815 -0.00002 0.00013 -0.00077 -0.00063 3.13752 D41 3.12321 0.00000 -0.00011 -0.00005 -0.00016 3.12305 D42 -0.01693 -0.00001 -0.00005 -0.00046 -0.00051 -0.01744 D43 0.00186 0.00001 -0.00008 0.00029 0.00021 0.00207 D44 3.14012 0.00001 -0.00004 -0.00001 -0.00004 3.14008 D45 -3.14117 0.00002 -0.00014 0.00069 0.00055 -3.14062 D46 -0.00291 0.00002 -0.00010 0.00040 0.00030 -0.00261 D47 0.00386 0.00001 -0.00004 0.00054 0.00050 0.00436 D48 3.13540 0.00000 0.00000 -0.00003 -0.00003 3.13537 D49 -3.13458 0.00001 -0.00008 0.00083 0.00074 -3.13384 D50 -0.00304 0.00000 -0.00004 0.00025 0.00021 -0.00283 D51 -0.00109 -0.00001 -0.00005 -0.00052 -0.00057 -0.00167 D52 3.13724 -0.00001 -0.00001 -0.00081 -0.00082 3.13641 D53 -0.00678 -0.00003 0.00018 -0.00134 -0.00116 -0.00794 D54 3.12764 -0.00001 0.00002 -0.00002 0.00000 3.12764 D55 -3.13814 -0.00002 0.00013 -0.00075 -0.00062 -3.13876 D56 -0.00372 0.00000 -0.00002 0.00056 0.00054 -0.00318 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.051425 0.001800 NO RMS Displacement 0.011473 0.001200 NO Predicted change in Energy=-1.729864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025154 -0.044728 0.009040 2 6 0 -0.002875 0.036651 1.548256 3 6 0 1.388225 0.029958 2.151892 4 6 0 1.950095 -1.130703 2.695853 5 6 0 3.220573 -1.120292 3.272439 6 6 0 3.960087 0.067325 3.307980 7 6 0 3.417715 1.238274 2.766159 8 6 0 2.144103 1.210863 2.201215 9 1 0 1.729064 2.131257 1.795355 10 1 0 3.994965 2.157401 2.802539 11 8 0 5.210272 0.146016 3.859937 12 1 0 5.464527 -0.727191 4.200654 13 1 0 3.637453 -2.032948 3.693119 14 1 0 1.391903 -2.060706 2.657759 15 1 0 -0.499768 0.968928 1.846582 16 1 0 -0.597726 -0.786621 1.959484 17 7 0 -1.327165 0.486618 -0.554249 18 1 0 -1.515689 -0.242637 -1.307472 19 1 0 -2.091894 0.466184 0.126341 20 1 0 -1.266786 1.432442 -0.937716 21 6 0 0.099304 -1.489253 -0.603655 22 8 0 -0.737919 -1.727372 -1.528862 23 8 0 0.992785 -2.221754 -0.148094 24 1 0 0.767296 0.580516 -0.410169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541528 0.000000 3 C 2.568080 1.516436 0.000000 4 C 3.507124 2.548290 1.399545 0.000000 5 C 4.726665 3.834312 2.436433 1.395234 0.000000 6 C 5.174719 4.336201 2.820002 2.418686 1.399492 7 C 4.593599 3.824607 2.440529 2.787634 2.420334 8 C 3.329838 2.532715 1.402969 2.401091 2.782193 9 H 3.317095 2.729111 2.158413 3.391185 3.870266 10 H 5.367902 4.696119 3.427017 3.873565 3.400553 11 O 6.501960 5.703747 4.187951 3.689696 2.430554 12 H 6.940605 6.124635 4.624602 3.844279 2.459967 13 H 5.562388 4.704856 3.419063 2.157722 1.087980 14 H 3.617725 2.752328 2.150998 1.085326 2.146216 15 H 2.151585 1.097744 2.130586 3.336396 4.498761 16 H 2.163904 1.095780 2.155881 2.674327 4.051494 17 N 1.514878 2.525222 3.860710 4.890739 6.156918 18 H 1.998516 3.243731 4.524845 5.369071 6.646657 19 H 2.132183 2.563268 4.050232 5.048773 6.374728 20 H 2.149425 3.118615 4.308331 5.488247 6.661700 21 C 1.574019 2.639990 3.400347 3.800097 4.990247 22 O 2.388402 3.622254 4.599635 5.042781 6.252256 23 O 2.408388 2.994885 3.242918 3.192940 4.228039 24 H 1.092997 2.173565 2.693107 3.738269 4.740562 6 7 8 9 10 6 C 0.000000 7 C 1.399592 0.000000 8 C 2.414624 1.393557 0.000000 9 H 3.394896 2.142761 1.088166 0.000000 10 H 2.150606 1.085972 2.164073 2.479801 0.000000 11 O 1.368872 2.366989 3.645085 4.508047 2.576961 12 H 1.921318 3.179665 4.333477 5.282980 3.526359 13 H 2.159530 3.407115 3.870166 4.958232 4.298834 14 H 3.398068 3.872845 3.387831 4.293014 4.958761 15 H 4.779005 4.032970 2.678498 2.514225 4.746467 16 H 4.829216 4.568883 3.400883 3.735627 5.520038 17 N 6.561072 5.839862 4.490748 4.191183 6.510347 18 H 7.168166 6.567043 5.274242 5.078517 7.281462 19 H 6.848970 6.157967 4.775282 4.489744 6.860911 20 H 6.870930 5.975026 4.640705 4.114989 6.496237 21 C 5.712221 5.459570 4.397627 4.638907 6.330594 22 O 6.977624 6.671698 5.554525 5.659102 7.500179 23 O 5.097961 5.132733 4.315976 4.823672 6.074234 24 H 4.927668 4.188846 3.018652 2.862540 4.819326 11 12 13 14 15 11 O 0.000000 12 H 0.971198 0.000000 13 H 2.692484 2.302345 0.000000 14 H 4.571082 4.554673 2.472900 0.000000 15 H 6.110265 6.632593 5.434847 3.662664 0.000000 16 H 6.181778 6.463535 4.742949 2.463636 1.761902 17 N 7.895514 8.379113 7.002556 4.919267 2.584802 18 H 8.490684 8.904924 7.400406 5.242378 3.528178 19 H 8.207550 8.667391 7.196735 4.993004 2.397258 20 H 8.162392 8.739418 7.583213 5.674341 2.924974 21 C 6.979954 7.242082 5.592529 3.554462 3.522102 22 O 8.241948 8.502826 6.819556 4.709039 4.326704 23 O 6.281548 6.414188 4.667423 2.838670 4.048073 24 H 6.177591 6.710720 5.648449 4.096141 2.617105 16 17 18 19 20 16 H 0.000000 17 N 2.910683 0.000000 18 H 3.436798 1.065222 0.000000 19 H 2.676280 1.023929 1.700076 0.000000 20 H 3.710209 1.022387 1.733368 1.657310 0.000000 21 C 2.747586 2.437482 2.158150 3.026214 3.242545 22 O 3.615692 2.489745 1.690674 3.063434 3.257849 23 O 3.005198 3.589207 3.399044 4.100678 4.368330 24 H 3.057386 2.101510 2.587422 2.911337 2.267503 21 22 23 24 21 C 0.000000 22 O 1.270295 0.000000 23 O 1.241935 2.268539 0.000000 24 H 2.183481 2.973801 2.823516 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.986017 -0.547499 -0.204396 2 6 0 0.953871 -0.789527 0.914713 3 6 0 -0.474420 -0.460052 0.526111 4 6 0 -1.081438 0.743812 0.901565 5 6 0 -2.404743 1.026159 0.561239 6 6 0 -3.148302 0.097210 -0.175478 7 6 0 -2.558665 -1.111234 -0.563874 8 6 0 -1.238190 -1.379542 -0.208407 9 1 0 -0.796176 -2.328466 -0.505515 10 1 0 -3.143575 -1.829776 -1.130366 11 8 0 -4.450202 0.311495 -0.540098 12 1 0 -4.736789 1.177572 -0.206925 13 1 0 -2.858899 1.966577 0.866290 14 1 0 -0.508042 1.478256 1.458109 15 1 0 0.995827 -1.850817 1.192101 16 1 0 1.246230 -0.216949 1.802077 17 7 0 3.246626 -1.356707 0.021221 18 1 0 3.982552 -0.630722 -0.235793 19 1 0 3.374916 -1.627105 1.000433 20 1 0 3.316492 -2.199065 -0.553955 21 6 0 2.499617 0.932639 -0.355861 22 8 0 3.760356 1.027537 -0.479075 23 8 0 1.642157 1.831046 -0.361295 24 1 0 1.580096 -0.874977 -1.164932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9240401 0.3856259 0.3457635 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.2601318659 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.37D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001721 -0.000062 -0.000082 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10807212. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 6.23D-15 for 1372 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 285. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-10 for 1826 1813. Iteration 2 A*A^-1 deviation from unit magnitude is 1.01D-14 for 352. Iteration 2 A*A^-1 deviation from orthogonality is 8.86D-15 for 1332 563. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 48. Iteration 2 A^-1*A deviation from orthogonality is 6.55D-16 for 1822 1484. Error on total polarization charges = 0.00605 SCF Done: E(RB3LYP) = -630.014815133 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000417905 -0.000421099 0.000160117 2 6 0.000297164 0.000244336 -0.000003462 3 6 0.000012117 -0.000054354 0.000011666 4 6 0.000112579 0.000166836 0.000027303 5 6 -0.000122722 0.000044287 -0.000102319 6 6 -0.000035013 0.000066244 0.000010550 7 6 -0.000207872 -0.000107305 -0.000038991 8 6 0.000144429 -0.000122594 0.000016217 9 1 0.000016655 -0.000010971 0.000048300 10 1 -0.000000746 -0.000042753 0.000022355 11 8 -0.000041305 -0.000020907 -0.000036076 12 1 0.000002764 -0.000015654 0.000001326 13 1 -0.000034291 0.000027107 -0.000006792 14 1 0.000021421 -0.000057344 0.000032956 15 1 -0.000074610 -0.000012009 -0.000071378 16 1 -0.000024045 -0.000114680 -0.000101106 17 7 -0.000163100 0.000626129 0.000009434 18 1 0.000175484 -0.000023978 0.000179799 19 1 0.000317937 0.000034095 -0.000209065 20 1 -0.000102285 -0.000243174 0.000186636 21 6 0.000727261 -0.000263866 -0.000171539 22 8 0.000092452 -0.000156852 0.000248141 23 8 -0.000606806 0.000480440 -0.000201410 24 1 -0.000089563 -0.000021934 -0.000012662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727261 RMS 0.000198948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789199 RMS 0.000126904 Search for a local minimum. Step number 13 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.31D-05 DEPred=-1.73D-05 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 3.3941D+00 2.3861D-01 Trust test= 7.60D-01 RLast= 7.95D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00083 0.00251 0.00519 0.00963 0.01899 Eigenvalues --- 0.02215 0.02723 0.02822 0.02832 0.02838 Eigenvalues --- 0.02840 0.02843 0.02848 0.02850 0.03896 Eigenvalues --- 0.04006 0.04653 0.05175 0.05401 0.06210 Eigenvalues --- 0.06780 0.09228 0.09913 0.13009 0.14775 Eigenvalues --- 0.15948 0.15991 0.16000 0.16003 0.16026 Eigenvalues --- 0.16107 0.16476 0.17028 0.20940 0.21977 Eigenvalues --- 0.22550 0.23043 0.23845 0.24704 0.25027 Eigenvalues --- 0.26601 0.27504 0.28358 0.29907 0.30798 Eigenvalues --- 0.31996 0.32054 0.32117 0.32305 0.33222 Eigenvalues --- 0.33269 0.33293 0.33345 0.34249 0.46596 Eigenvalues --- 0.50354 0.50659 0.52911 0.53209 0.53912 Eigenvalues --- 0.55917 0.56266 0.56610 0.56924 0.70580 Eigenvalues --- 0.96874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.01013195D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03183 0.02925 -0.11029 0.04922 Iteration 1 RMS(Cart)= 0.00686148 RMS(Int)= 0.00003827 Iteration 2 RMS(Cart)= 0.00004208 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91307 -0.00020 0.00011 -0.00016 -0.00005 2.91301 R2 2.86270 -0.00012 0.00002 -0.00036 -0.00034 2.86236 R3 2.97446 0.00002 0.00018 -0.00066 -0.00048 2.97399 R4 2.06547 -0.00008 0.00000 -0.00016 -0.00016 2.06530 R5 2.86565 -0.00012 0.00002 -0.00035 -0.00033 2.86532 R6 2.07444 0.00001 0.00002 0.00003 0.00005 2.07448 R7 2.07072 0.00006 0.00006 0.00026 0.00032 2.07105 R8 2.64476 -0.00012 0.00000 -0.00010 -0.00010 2.64465 R9 2.65123 -0.00014 -0.00007 -0.00028 -0.00035 2.65088 R10 2.63661 -0.00023 -0.00006 -0.00043 -0.00049 2.63612 R11 2.05097 0.00003 0.00003 0.00011 0.00014 2.05111 R12 2.64466 -0.00011 -0.00002 -0.00010 -0.00012 2.64454 R13 2.05598 -0.00004 0.00003 -0.00005 -0.00002 2.05596 R14 2.64485 -0.00014 -0.00006 -0.00029 -0.00035 2.64449 R15 2.58679 -0.00005 -0.00001 -0.00005 -0.00006 2.58673 R16 2.63344 -0.00023 -0.00001 -0.00027 -0.00028 2.63316 R17 2.05219 -0.00003 0.00004 -0.00003 0.00001 2.05220 R18 2.05634 -0.00003 0.00003 -0.00002 0.00002 2.05635 R19 1.83530 0.00001 -0.00001 0.00001 0.00001 1.83531 R20 2.01298 -0.00014 0.00008 0.00020 0.00028 2.01326 R21 1.93494 -0.00038 -0.00007 -0.00050 -0.00057 1.93438 R22 1.93203 -0.00031 -0.00013 -0.00027 -0.00040 1.93163 R23 2.40051 -0.00021 0.00000 -0.00008 -0.00008 2.40043 R24 2.34692 -0.00079 0.00007 -0.00092 -0.00086 2.34606 A1 1.94463 -0.00017 -0.00053 -0.00068 -0.00121 1.94342 A2 2.02192 -0.00010 0.00006 0.00023 0.00029 2.02221 A3 1.92015 0.00011 -0.00023 -0.00022 -0.00045 1.91970 A4 1.81843 0.00035 0.00064 0.00074 0.00138 1.81981 A5 1.85447 -0.00009 0.00011 0.00002 0.00013 1.85460 A6 1.89480 -0.00009 0.00000 -0.00005 -0.00006 1.89474 A7 1.99379 0.00013 0.00019 0.00099 0.00119 1.99498 A8 1.88562 -0.00011 -0.00017 -0.00074 -0.00092 1.88470 A9 1.90415 -0.00012 0.00004 -0.00118 -0.00113 1.90301 A10 1.88684 0.00007 -0.00011 0.00081 0.00070 1.88754 A11 1.92334 -0.00002 0.00007 -0.00006 0.00001 1.92335 A12 1.86539 0.00005 -0.00005 0.00014 0.00009 1.86548 A13 2.12546 -0.00002 0.00002 0.00005 0.00007 2.12553 A14 2.09962 0.00004 -0.00001 -0.00001 -0.00003 2.09960 A15 2.05792 -0.00002 0.00000 -0.00005 -0.00005 2.05787 A16 2.11765 0.00001 -0.00001 -0.00001 -0.00001 2.11764 A17 2.08347 0.00006 -0.00002 0.00027 0.00025 2.08372 A18 2.08199 -0.00006 0.00003 -0.00026 -0.00024 2.08175 A19 2.09208 0.00001 0.00002 0.00009 0.00011 2.09219 A20 2.09721 -0.00002 0.00001 -0.00008 -0.00008 2.09714 A21 2.09389 0.00001 -0.00003 -0.00001 -0.00003 2.09386 A22 2.08906 -0.00003 -0.00002 -0.00013 -0.00015 2.08890 A23 2.14316 0.00000 -0.00002 -0.00006 -0.00008 2.14308 A24 2.05096 0.00004 0.00004 0.00020 0.00024 2.05120 A25 2.08823 0.00003 0.00001 0.00009 0.00010 2.08833 A26 2.08190 -0.00004 -0.00002 -0.00018 -0.00019 2.08171 A27 2.11300 0.00001 0.00000 0.00009 0.00009 2.11310 A28 2.12141 0.00000 0.00000 0.00001 0.00001 2.12141 A29 2.08672 0.00002 -0.00002 0.00006 0.00004 2.08676 A30 2.07505 -0.00002 0.00002 -0.00007 -0.00005 2.07500 A31 1.90590 0.00000 -0.00005 0.00008 0.00003 1.90593 A32 1.74661 -0.00029 -0.00010 -0.00178 -0.00187 1.74474 A33 1.96899 -0.00006 -0.00003 -0.00003 -0.00005 1.96894 A34 1.99675 0.00015 0.00023 0.00071 0.00094 1.99769 A35 1.90092 0.00012 -0.00005 0.00022 0.00017 1.90109 A36 1.95905 0.00013 0.00011 0.00077 0.00088 1.95993 A37 1.88796 -0.00004 -0.00016 0.00003 -0.00012 1.88784 A38 1.98606 0.00030 0.00040 0.00010 0.00050 1.98655 A39 2.04360 -0.00021 -0.00017 -0.00056 -0.00073 2.04287 A40 2.25333 -0.00008 -0.00023 0.00048 0.00025 2.25358 D1 -2.76086 0.00008 -0.00088 -0.00522 -0.00610 -2.76696 D2 -0.66061 0.00018 -0.00102 -0.00408 -0.00510 -0.66571 D3 1.36124 0.00011 -0.00114 -0.00494 -0.00609 1.35515 D4 1.44790 -0.00018 -0.00136 -0.00583 -0.00719 1.44070 D5 -2.73504 -0.00008 -0.00150 -0.00469 -0.00619 -2.74123 D6 -0.71319 -0.00015 -0.00162 -0.00556 -0.00718 -0.72037 D7 -0.70882 -0.00007 -0.00122 -0.00575 -0.00697 -0.71579 D8 1.39143 0.00002 -0.00135 -0.00462 -0.00597 1.38546 D9 -2.86991 -0.00004 -0.00148 -0.00548 -0.00695 -2.87686 D10 -2.40809 0.00002 0.00011 0.00936 0.00947 -2.39861 D11 -0.39068 -0.00003 -0.00001 0.00862 0.00861 -0.38207 D12 1.77742 -0.00002 -0.00007 0.00923 0.00916 1.78659 D13 -0.21581 0.00003 0.00030 0.00972 0.01002 -0.20579 D14 1.80160 -0.00002 0.00018 0.00899 0.00916 1.81076 D15 -2.31349 -0.00001 0.00012 0.00959 0.00971 -2.30378 D16 1.78376 0.00005 0.00061 0.01000 0.01061 1.79437 D17 -2.48202 0.00000 0.00049 0.00926 0.00975 -2.47227 D18 -0.31392 0.00001 0.00043 0.00986 0.01030 -0.30361 D19 2.33664 -0.00013 -0.00061 -0.01221 -0.01283 2.32381 D20 -0.82435 0.00006 -0.00122 -0.01079 -0.01201 -0.83635 D21 0.19418 -0.00011 -0.00045 -0.01203 -0.01248 0.18170 D22 -2.96680 0.00008 -0.00106 -0.01061 -0.01167 -2.97847 D23 -1.77664 -0.00014 -0.00088 -0.01238 -0.01325 -1.78990 D24 1.34556 0.00005 -0.00148 -0.01095 -0.01243 1.33312 D25 -1.74443 -0.00001 -0.00021 0.00022 0.00001 -1.74442 D26 1.41807 0.00000 -0.00013 0.00062 0.00050 1.41857 D27 2.43918 0.00000 -0.00004 -0.00005 -0.00009 2.43909 D28 -0.68150 0.00000 0.00005 0.00035 0.00039 -0.68111 D29 0.40631 -0.00009 0.00004 -0.00065 -0.00061 0.40570 D30 -2.71438 -0.00008 0.00013 -0.00025 -0.00012 -2.71450 D31 -3.11943 0.00000 0.00007 0.00023 0.00030 -3.11913 D32 0.03554 -0.00001 0.00000 0.00010 0.00010 0.03563 D33 0.00173 0.00000 -0.00002 -0.00016 -0.00017 0.00155 D34 -3.12648 -0.00001 -0.00009 -0.00029 -0.00038 -3.12686 D35 3.12635 -0.00001 0.00001 -0.00028 -0.00027 3.12608 D36 -0.00919 0.00001 -0.00011 0.00004 -0.00007 -0.00927 D37 0.00487 0.00000 0.00010 0.00010 0.00019 0.00506 D38 -3.13067 0.00001 -0.00002 0.00042 0.00039 -3.13028 D39 -0.00517 0.00000 -0.00004 0.00010 0.00006 -0.00511 D40 3.13752 -0.00001 -0.00008 -0.00028 -0.00036 3.13716 D41 3.12305 0.00001 0.00003 0.00024 0.00027 3.12332 D42 -0.01744 0.00000 -0.00001 -0.00014 -0.00015 -0.01759 D43 0.00207 0.00000 0.00002 0.00002 0.00005 0.00212 D44 3.14008 0.00001 -0.00001 0.00025 0.00024 3.14032 D45 -3.14062 0.00001 0.00007 0.00040 0.00046 -3.14016 D46 -0.00261 0.00002 0.00004 0.00062 0.00066 -0.00195 D47 0.00436 -0.00001 0.00005 -0.00008 -0.00003 0.00433 D48 3.13537 0.00000 0.00000 -0.00009 -0.00009 3.13528 D49 -3.13384 -0.00001 0.00008 -0.00030 -0.00021 -3.13405 D50 -0.00283 -0.00001 0.00003 -0.00031 -0.00027 -0.00310 D51 -0.00167 0.00000 -0.00003 -0.00033 -0.00036 -0.00203 D52 3.13641 0.00001 -0.00006 -0.00010 -0.00016 3.13625 D53 -0.00794 0.00000 -0.00011 0.00002 -0.00009 -0.00804 D54 3.12764 -0.00001 0.00000 -0.00030 -0.00029 3.12735 D55 -3.13876 0.00000 -0.00007 0.00003 -0.00003 -3.13879 D56 -0.00318 -0.00001 0.00005 -0.00029 -0.00023 -0.00341 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.037115 0.001800 NO RMS Displacement 0.006864 0.001200 NO Predicted change in Energy=-3.843172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025531 -0.042113 0.007513 2 6 0 -0.002022 0.039881 1.546651 3 6 0 1.388618 0.031215 2.150881 4 6 0 1.948414 -1.130013 2.695631 5 6 0 3.218262 -1.121205 3.273001 6 6 0 3.959494 0.065259 3.308765 7 6 0 3.419143 1.236625 2.766308 8 6 0 2.146025 1.210907 2.200537 9 1 0 1.732523 2.131889 1.794414 10 1 0 3.997744 2.154896 2.802958 11 8 0 5.209471 0.142050 3.861378 12 1 0 5.462069 -0.731437 4.202622 13 1 0 3.633335 -2.034256 3.694579 14 1 0 1.389002 -2.059375 2.657770 15 1 0 -0.498229 0.972862 1.844013 16 1 0 -0.598299 -0.782744 1.957565 17 7 0 -1.330885 0.483589 -0.552839 18 1 0 -1.521230 -0.252878 -1.298762 19 1 0 -2.091821 0.467224 0.131647 20 1 0 -1.274405 1.426240 -0.944074 21 6 0 0.106157 -1.485720 -0.605180 22 8 0 -0.740098 -1.734227 -1.519314 23 8 0 1.012425 -2.207690 -0.159408 24 1 0 0.763230 0.587248 -0.412269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541500 0.000000 3 C 2.568895 1.516262 0.000000 4 C 3.507986 2.548137 1.399491 0.000000 5 C 4.727584 3.833879 2.436149 1.394972 0.000000 6 C 5.175927 4.335816 2.819798 2.418482 1.399429 7 C 4.594769 3.824150 2.440244 2.787294 2.420011 8 C 3.330926 2.532385 1.402784 2.400849 2.781838 9 H 3.318140 2.728833 2.158279 3.390988 3.869917 10 H 5.369181 4.695713 3.426771 3.873228 3.400202 11 O 6.503187 5.703337 4.187720 3.689390 2.430414 12 H 6.941748 6.124165 4.624314 3.843911 2.459834 13 H 5.563308 4.704408 3.418761 2.157432 1.087969 14 H 3.618579 2.752528 2.151164 1.085398 2.145894 15 H 2.150895 1.097770 2.130976 3.336674 4.498825 16 H 2.163169 1.095951 2.155862 2.674151 4.051057 17 N 1.514696 2.524007 3.861404 4.889792 6.156878 18 H 1.996971 3.238839 4.521943 5.363112 6.642123 19 H 2.131757 2.559711 4.047328 5.044668 6.370886 20 H 2.149712 3.121644 4.314688 5.492580 6.667627 21 C 1.573766 2.639988 3.397304 3.796814 4.985816 22 O 2.388526 3.618336 4.595492 5.035765 6.245854 23 O 2.407268 2.998552 3.239082 3.191976 4.222274 24 H 1.092912 2.173151 2.696297 3.743352 4.746283 6 7 8 9 10 6 C 0.000000 7 C 1.399405 0.000000 8 C 2.414405 1.393409 0.000000 9 H 3.394645 2.142606 1.088176 0.000000 10 H 2.150322 1.085977 2.163999 2.479701 0.000000 11 O 1.368838 2.366969 3.644935 4.507878 2.576836 12 H 1.921311 3.179593 4.333266 5.282765 3.526220 13 H 2.159444 3.406791 3.869798 4.957870 4.298462 14 H 3.397837 3.872579 3.387756 4.293027 4.958497 15 H 4.779177 4.033113 2.678778 2.514370 4.746636 16 H 4.828906 4.568562 3.400735 3.735564 5.519785 17 N 6.563162 5.843506 4.494327 4.196541 6.515284 18 H 7.167207 6.568919 5.276032 5.083479 7.285641 19 H 6.846464 6.156634 4.774171 4.490157 6.860535 20 H 6.879870 5.986007 4.651267 4.127817 6.508974 21 C 5.707251 5.454720 4.393735 4.635754 6.325658 22 O 6.973856 6.670217 5.553450 5.660521 7.500297 23 O 5.087213 5.120098 4.305948 4.813305 6.059694 24 H 4.933018 4.192722 3.021229 2.862673 4.822581 11 12 13 14 15 11 O 0.000000 12 H 0.971202 0.000000 13 H 2.692273 2.302111 0.000000 14 H 4.570659 4.554103 2.472374 0.000000 15 H 6.110470 6.632708 5.434811 3.663100 0.000000 16 H 6.181419 6.463047 4.742386 2.463623 1.762118 17 N 7.897988 8.380627 7.001684 4.916550 2.584106 18 H 8.490309 8.902848 7.394343 5.233262 3.525054 19 H 8.205211 8.664345 7.192308 4.988098 2.393199 20 H 8.172035 8.747807 7.588020 5.675961 2.929408 21 C 6.974496 7.236691 5.588364 3.552691 3.522564 22 O 8.238302 8.497824 6.811873 4.699661 4.324210 23 O 6.269225 6.403589 4.663954 2.846102 4.051133 24 H 6.183147 6.716787 5.654731 4.101383 2.613576 16 17 18 19 20 16 H 0.000000 17 N 2.905582 0.000000 18 H 3.425817 1.065371 0.000000 19 H 2.669644 1.023628 1.700056 0.000000 20 H 3.708940 1.022177 1.733829 1.656821 0.000000 21 C 2.749199 2.438443 2.156234 3.031173 3.240418 22 O 3.607507 2.490343 1.689144 3.065814 3.256522 23 O 3.017693 3.590107 3.396885 4.108067 4.364715 24 H 3.057245 2.101386 2.590452 2.908877 2.266866 21 22 23 24 21 C 0.000000 22 O 1.270253 0.000000 23 O 1.241481 2.268225 0.000000 24 H 2.183153 2.979058 2.817395 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.988193 -0.547926 -0.206808 2 6 0 0.955104 -0.795114 0.910263 3 6 0 -0.473105 -0.463348 0.524001 4 6 0 -1.079802 0.738555 0.905998 5 6 0 -2.403051 1.022653 0.567989 6 6 0 -3.147206 0.097639 -0.172945 7 6 0 -2.557925 -1.108695 -0.567715 8 6 0 -1.237399 -1.378932 -0.214487 9 1 0 -0.795821 -2.326531 -0.516466 10 1 0 -3.143382 -1.824250 -1.137421 11 8 0 -4.449195 0.314198 -0.535777 12 1 0 -4.735427 1.178551 -0.197844 13 1 0 -2.857008 1.961377 0.878465 14 1 0 -0.506262 1.470230 1.466170 15 1 0 0.997697 -1.857802 1.182253 16 1 0 1.248174 -0.226751 1.800309 17 7 0 3.250649 -1.353121 0.021602 18 1 0 3.983782 -0.620180 -0.224016 19 1 0 3.373038 -1.630448 0.999316 20 1 0 3.329528 -2.190412 -0.559403 21 6 0 2.495386 0.934265 -0.357143 22 8 0 3.757062 1.036492 -0.463274 23 8 0 1.632737 1.826853 -0.377143 24 1 0 1.585128 -0.876861 -1.167951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9250746 0.3859026 0.3460548 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.3960304782 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.36D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001218 -0.000082 -0.000333 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10807212. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 9.13D-15 for 1800 1494. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-12 for 1300 1271. Error on total polarization charges = 0.00604 SCF Done: E(RB3LYP) = -630.014819223 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000064331 0.000000231 0.000103887 2 6 0.000126464 0.000010865 0.000018122 3 6 -0.000076866 -0.000054593 -0.000026741 4 6 -0.000049212 0.000083539 -0.000021581 5 6 -0.000001348 -0.000045773 0.000002126 6 6 0.000019527 -0.000016942 0.000022134 7 6 -0.000068919 0.000037151 -0.000010395 8 6 0.000076955 -0.000002362 -0.000030855 9 1 0.000017686 -0.000019549 0.000038764 10 1 -0.000013768 -0.000031196 0.000013371 11 8 -0.000022949 0.000000980 -0.000015195 12 1 0.000000412 -0.000011491 -0.000004051 13 1 -0.000022206 0.000014489 -0.000014666 14 1 0.000020063 -0.000024423 0.000041426 15 1 -0.000024810 -0.000029742 -0.000013998 16 1 0.000013769 -0.000039664 -0.000030840 17 7 -0.000158436 0.000166262 0.000064123 18 1 0.000012750 0.000007907 -0.000056299 19 1 0.000105949 0.000045958 -0.000077068 20 1 -0.000000500 -0.000144434 0.000056345 21 6 0.000321664 0.000009120 -0.000137165 22 8 -0.000015430 -0.000045530 0.000124922 23 8 -0.000188649 0.000102661 -0.000034439 24 1 -0.000007817 -0.000013466 -0.000011927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321664 RMS 0.000071807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205424 RMS 0.000042334 Search for a local minimum. Step number 14 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -4.09D-06 DEPred=-3.84D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 3.3941D+00 1.3958D-01 Trust test= 1.06D+00 RLast= 4.65D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00057 0.00249 0.00421 0.00987 0.01898 Eigenvalues --- 0.02216 0.02724 0.02813 0.02829 0.02838 Eigenvalues --- 0.02841 0.02845 0.02849 0.02852 0.03893 Eigenvalues --- 0.04015 0.04742 0.05174 0.05404 0.06204 Eigenvalues --- 0.07003 0.09432 0.09707 0.13014 0.14806 Eigenvalues --- 0.15873 0.15966 0.15999 0.16003 0.16020 Eigenvalues --- 0.16129 0.16521 0.17873 0.21205 0.21995 Eigenvalues --- 0.22677 0.23048 0.23863 0.24805 0.25064 Eigenvalues --- 0.26589 0.27452 0.28290 0.30002 0.31007 Eigenvalues --- 0.32050 0.32078 0.32147 0.32419 0.33241 Eigenvalues --- 0.33258 0.33296 0.33469 0.34296 0.46592 Eigenvalues --- 0.50357 0.50672 0.52912 0.53213 0.54362 Eigenvalues --- 0.56018 0.56412 0.56624 0.56975 0.69435 Eigenvalues --- 0.96559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.98005120D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70810 -0.55155 -0.15355 -0.03906 0.03605 Iteration 1 RMS(Cart)= 0.01571804 RMS(Int)= 0.00013823 Iteration 2 RMS(Cart)= 0.00017230 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91301 -0.00006 0.00015 0.00013 0.00029 2.91330 R2 2.86236 0.00006 -0.00011 0.00028 0.00017 2.86253 R3 2.97399 -0.00002 -0.00045 -0.00027 -0.00072 2.97326 R4 2.06530 -0.00001 -0.00010 0.00000 -0.00010 2.06521 R5 2.86532 -0.00011 -0.00021 -0.00054 -0.00075 2.86457 R6 2.07448 -0.00002 0.00007 -0.00008 -0.00001 2.07448 R7 2.07105 0.00001 0.00034 0.00008 0.00042 2.07147 R8 2.64465 -0.00005 -0.00007 0.00000 -0.00007 2.64458 R9 2.65088 0.00001 -0.00037 0.00003 -0.00033 2.65055 R10 2.63612 -0.00003 -0.00047 -0.00005 -0.00052 2.63560 R11 2.05111 0.00001 0.00014 0.00003 0.00017 2.05128 R12 2.64454 -0.00001 -0.00011 0.00011 0.00000 2.64454 R13 2.05596 -0.00003 0.00002 -0.00009 -0.00006 2.05590 R14 2.64449 0.00000 -0.00036 0.00004 -0.00032 2.64417 R15 2.58673 -0.00003 -0.00006 -0.00004 -0.00010 2.58663 R16 2.63316 -0.00007 -0.00021 -0.00003 -0.00024 2.63292 R17 2.05220 -0.00003 0.00006 -0.00009 -0.00004 2.05216 R18 2.05635 -0.00003 0.00006 -0.00011 -0.00005 2.05630 R19 1.83531 0.00000 0.00000 0.00000 0.00000 1.83531 R20 2.01326 0.00004 0.00012 0.00058 0.00070 2.01395 R21 1.93438 -0.00013 -0.00046 0.00005 -0.00041 1.93396 R22 1.93163 -0.00016 -0.00032 -0.00021 -0.00054 1.93110 R23 2.40043 -0.00007 -0.00013 0.00002 -0.00011 2.40032 R24 2.34606 -0.00021 -0.00052 -0.00022 -0.00074 2.34532 A1 1.94342 -0.00002 -0.00179 -0.00033 -0.00211 1.94131 A2 2.02221 -0.00005 0.00050 -0.00057 -0.00007 2.02214 A3 1.91970 0.00004 -0.00047 0.00014 -0.00033 1.91937 A4 1.81981 0.00009 0.00134 0.00004 0.00138 1.82119 A5 1.85460 -0.00003 0.00033 0.00081 0.00113 1.85573 A6 1.89474 -0.00003 0.00017 0.00004 0.00021 1.89494 A7 1.99498 0.00004 0.00128 0.00045 0.00173 1.99670 A8 1.88470 -0.00005 -0.00103 -0.00053 -0.00156 1.88314 A9 1.90301 0.00000 -0.00076 -0.00002 -0.00078 1.90223 A10 1.88754 0.00004 0.00031 0.00045 0.00075 1.88830 A11 1.92335 -0.00003 0.00017 -0.00040 -0.00022 1.92313 A12 1.86548 0.00001 -0.00006 0.00003 -0.00003 1.86545 A13 2.12553 -0.00004 0.00009 -0.00020 -0.00012 2.12541 A14 2.09960 0.00005 -0.00004 0.00023 0.00019 2.09978 A15 2.05787 -0.00001 -0.00005 -0.00003 -0.00008 2.05779 A16 2.11764 0.00002 -0.00001 0.00006 0.00005 2.11768 A17 2.08372 0.00004 0.00016 0.00035 0.00051 2.08423 A18 2.08175 -0.00005 -0.00014 -0.00041 -0.00055 2.08120 A19 2.09219 -0.00001 0.00010 -0.00004 0.00006 2.09225 A20 2.09714 -0.00001 -0.00004 -0.00005 -0.00008 2.09705 A21 2.09386 0.00002 -0.00007 0.00009 0.00003 2.09388 A22 2.08890 -0.00001 -0.00014 -0.00001 -0.00014 2.08876 A23 2.14308 0.00001 -0.00010 0.00003 -0.00006 2.14302 A24 2.05120 0.00000 0.00023 -0.00003 0.00021 2.05140 A25 2.08833 0.00000 0.00009 0.00000 0.00009 2.08842 A26 2.08171 -0.00001 -0.00017 -0.00003 -0.00019 2.08152 A27 2.11310 0.00001 0.00008 0.00003 0.00010 2.11320 A28 2.12141 0.00000 0.00001 0.00001 0.00003 2.12144 A29 2.08676 0.00001 0.00000 0.00009 0.00010 2.08686 A30 2.07500 -0.00002 -0.00002 -0.00011 -0.00012 2.07487 A31 1.90593 0.00000 -0.00002 0.00004 0.00002 1.90596 A32 1.74474 0.00001 -0.00044 -0.00030 -0.00074 1.74401 A33 1.96894 0.00001 -0.00037 0.00072 0.00035 1.96929 A34 1.99769 -0.00002 0.00087 -0.00062 0.00025 1.99793 A35 1.90109 0.00002 -0.00048 0.00064 0.00016 1.90124 A36 1.95993 -0.00002 0.00060 -0.00049 0.00011 1.96004 A37 1.88784 -0.00001 -0.00023 0.00008 -0.00015 1.88769 A38 1.98655 0.00005 0.00025 0.00035 0.00060 1.98715 A39 2.04287 -0.00002 -0.00057 -0.00030 -0.00087 2.04200 A40 2.25358 -0.00002 0.00031 -0.00002 0.00030 2.25388 D1 -2.76696 0.00000 -0.00539 -0.01049 -0.01588 -2.78284 D2 -0.66571 0.00003 -0.00492 -0.01001 -0.01493 -0.68064 D3 1.35515 0.00002 -0.00595 -0.01027 -0.01622 1.33893 D4 1.44070 -0.00007 -0.00615 -0.00988 -0.01603 1.42468 D5 -2.74123 -0.00003 -0.00568 -0.00940 -0.01508 -2.75631 D6 -0.72037 -0.00005 -0.00671 -0.00966 -0.01637 -0.73673 D7 -0.71579 -0.00002 -0.00638 -0.00960 -0.01598 -0.73177 D8 1.38546 0.00001 -0.00590 -0.00913 -0.01503 1.37043 D9 -2.87686 0.00000 -0.00693 -0.00939 -0.01632 -2.89318 D10 -2.39861 0.00000 0.00770 0.00800 0.01571 -2.38291 D11 -0.38207 0.00003 0.00676 0.00886 0.01562 -0.36644 D12 1.78659 0.00002 0.00685 0.00907 0.01592 1.80251 D13 -0.20579 -0.00002 0.00815 0.00713 0.01528 -0.19051 D14 1.81076 0.00001 0.00721 0.00799 0.01520 1.82596 D15 -2.30378 0.00000 0.00730 0.00819 0.01550 -2.28828 D16 1.79437 -0.00002 0.00906 0.00753 0.01659 1.81096 D17 -2.47227 0.00001 0.00812 0.00838 0.01651 -2.45576 D18 -0.30361 0.00000 0.00821 0.00859 0.01680 -0.28681 D19 2.32381 -0.00009 -0.01176 -0.01021 -0.02197 2.30184 D20 -0.83635 0.00005 -0.01192 -0.00878 -0.02070 -0.85706 D21 0.18170 -0.00009 -0.01080 -0.00947 -0.02027 0.16143 D22 -2.97847 0.00005 -0.01096 -0.00804 -0.01900 -2.99747 D23 -1.78990 -0.00009 -0.01188 -0.01042 -0.02230 -1.81220 D24 1.33312 0.00004 -0.01204 -0.00900 -0.02103 1.31209 D25 -1.74442 -0.00004 -0.00069 -0.00747 -0.00816 -1.75258 D26 1.41857 -0.00004 -0.00004 -0.00734 -0.00738 1.41119 D27 2.43909 -0.00003 -0.00042 -0.00740 -0.00782 2.43127 D28 -0.68111 -0.00003 0.00023 -0.00727 -0.00704 -0.68815 D29 0.40570 -0.00005 -0.00061 -0.00748 -0.00810 0.39760 D30 -2.71450 -0.00005 0.00003 -0.00735 -0.00732 -2.72181 D31 -3.11913 -0.00001 0.00042 -0.00034 0.00008 -3.11905 D32 0.03563 -0.00002 0.00021 -0.00081 -0.00060 0.03504 D33 0.00155 -0.00001 -0.00021 -0.00047 -0.00068 0.00088 D34 -3.12686 -0.00002 -0.00042 -0.00093 -0.00135 -3.12822 D35 3.12608 0.00000 -0.00026 0.00017 -0.00009 3.12598 D36 -0.00927 0.00001 -0.00031 0.00028 -0.00003 -0.00929 D37 0.00506 0.00001 0.00035 0.00030 0.00066 0.00572 D38 -3.13028 0.00001 0.00031 0.00041 0.00073 -3.12955 D39 -0.00511 0.00000 -0.00001 0.00017 0.00016 -0.00496 D40 3.13716 0.00000 -0.00037 -0.00002 -0.00039 3.13677 D41 3.12332 0.00001 0.00020 0.00064 0.00084 3.12416 D42 -0.01759 0.00001 -0.00015 0.00045 0.00029 -0.01730 D43 0.00212 0.00001 0.00010 0.00031 0.00041 0.00252 D44 3.14032 0.00001 0.00020 0.00030 0.00050 3.14082 D45 -3.14016 0.00001 0.00045 0.00050 0.00095 -3.13921 D46 -0.00195 0.00001 0.00055 0.00049 0.00104 -0.00091 D47 0.00433 -0.00001 0.00004 -0.00047 -0.00043 0.00390 D48 3.13528 0.00000 -0.00008 -0.00020 -0.00027 3.13501 D49 -3.13405 -0.00001 -0.00005 -0.00046 -0.00051 -3.13457 D50 -0.00310 0.00000 -0.00017 -0.00019 -0.00036 -0.00346 D51 -0.00203 0.00000 -0.00029 0.00018 -0.00011 -0.00214 D52 3.13625 0.00001 -0.00019 0.00017 -0.00002 3.13623 D53 -0.00804 0.00000 -0.00027 0.00016 -0.00011 -0.00815 D54 3.12735 0.00000 -0.00023 0.00005 -0.00018 3.12717 D55 -3.13879 0.00000 -0.00015 -0.00011 -0.00027 -3.13906 D56 -0.00341 -0.00001 -0.00011 -0.00023 -0.00034 -0.00375 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.082718 0.001800 NO RMS Displacement 0.015734 0.001200 NO Predicted change in Energy=-4.229239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026349 -0.033638 0.005146 2 6 0 -0.001130 0.044760 1.544595 3 6 0 1.388707 0.032569 2.149619 4 6 0 1.942414 -1.128530 2.700734 5 6 0 3.211613 -1.123017 3.278907 6 6 0 3.958640 0.059956 3.309372 7 6 0 3.424157 1.231130 2.761159 8 6 0 2.151477 1.208780 2.194575 9 1 0 1.742660 2.129894 1.784103 10 1 0 4.007162 2.146735 2.793963 11 8 0 5.208744 0.133124 3.862060 12 1 0 5.456870 -0.739971 4.207562 13 1 0 3.621635 -2.035862 3.705757 14 1 0 1.378598 -2.055531 2.668047 15 1 0 -0.496645 0.977768 1.843011 16 1 0 -0.598924 -0.778063 1.953496 17 7 0 -1.341188 0.475514 -0.548519 18 1 0 -1.531559 -0.270723 -1.285194 19 1 0 -2.095775 0.459930 0.142655 20 1 0 -1.296379 1.414193 -0.949941 21 6 0 0.124871 -1.473329 -0.611259 22 8 0 -0.735008 -1.741615 -1.506818 23 8 0 1.056198 -2.173930 -0.184539 24 1 0 0.752603 0.608083 -0.414105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541651 0.000000 3 C 2.570123 1.515866 0.000000 4 C 3.512977 2.547671 1.399453 0.000000 5 C 4.731666 3.833179 2.435910 1.394698 0.000000 6 C 5.177529 4.335256 2.819633 2.418286 1.399429 7 C 4.593609 3.823623 2.439997 2.786971 2.419761 8 C 3.328683 2.532022 1.402609 2.400608 2.781536 9 H 3.312846 2.728726 2.158160 3.390787 3.869585 10 H 5.366632 4.695276 3.426540 3.872885 3.399904 11 O 6.504598 5.702740 4.187511 3.689087 2.430327 12 H 6.944415 6.123476 4.624056 3.843555 2.459736 13 H 5.568772 4.703620 3.418471 2.157107 1.087936 14 H 3.626703 2.752638 2.151518 1.085490 2.145385 15 H 2.149853 1.097766 2.131188 3.334844 4.497363 16 H 2.162887 1.096172 2.155520 2.672000 4.049185 17 N 1.514788 2.522387 3.863739 4.890055 6.158936 18 H 1.996708 3.232561 4.518615 5.356485 6.637402 19 H 2.131910 2.554475 4.043780 5.037255 6.364760 20 H 2.149740 3.126616 4.327337 5.502967 6.681511 21 C 1.573383 2.639731 3.389316 3.793632 4.978362 22 O 2.388602 3.611210 4.585567 5.024734 6.233911 23 O 2.405979 3.005068 3.229163 3.194220 4.212564 24 H 1.092860 2.173005 2.703428 3.759480 4.762539 6 7 8 9 10 6 C 0.000000 7 C 1.399235 0.000000 8 C 2.414209 1.393281 0.000000 9 H 3.394356 2.142393 1.088149 0.000000 10 H 2.150035 1.085957 2.163929 2.479530 0.000000 11 O 1.368787 2.366928 3.644780 4.507630 2.576676 12 H 1.921282 3.179503 4.333056 5.282484 3.526045 13 H 2.159432 3.406538 3.869462 4.957502 4.298153 14 H 3.397528 3.872354 3.387808 4.293213 4.958250 15 H 4.779347 4.034833 2.681327 2.518998 4.749218 16 H 4.828256 4.568846 3.401524 3.737367 5.520584 17 N 6.568424 5.850936 4.501218 4.205737 6.524570 18 H 7.166705 6.571732 5.278492 5.089602 7.291162 19 H 6.844269 6.158000 4.776013 4.496300 6.864443 20 H 6.898618 6.007432 4.670962 4.150058 6.533068 21 C 5.693865 5.438069 4.378761 4.619331 6.306551 22 O 6.962160 6.659692 5.544090 5.653103 7.490271 23 O 5.061801 5.087121 4.278147 4.782225 6.020615 24 H 4.944026 4.196152 3.020413 2.851006 4.821960 11 12 13 14 15 11 O 0.000000 12 H 0.971202 0.000000 13 H 2.692183 2.302005 0.000000 14 H 4.570109 4.553362 2.471527 0.000000 15 H 6.110765 6.632200 5.432497 3.660344 0.000000 16 H 6.180767 6.461804 4.739789 2.460305 1.762274 17 N 7.903927 8.385184 7.002535 4.914237 2.585523 18 H 8.490524 8.901050 7.387876 5.223281 3.523555 19 H 8.203461 8.660582 7.184251 4.977592 2.390938 20 H 8.192260 8.766221 7.600347 5.681930 2.937793 21 C 6.959673 7.224200 5.583945 3.558742 3.523862 22 O 8.226037 8.485092 6.799843 4.689923 4.321252 23 O 6.240281 6.380651 4.662075 2.873188 4.056535 24 H 6.194220 6.731061 5.674069 4.121452 2.606119 16 17 18 19 20 16 H 0.000000 17 N 2.895253 0.000000 18 H 3.408271 1.065739 0.000000 19 H 2.655624 1.023408 1.700278 0.000000 20 H 3.704373 1.021894 1.733968 1.656326 0.000000 21 C 2.754132 2.439519 2.155042 3.039267 3.236115 22 O 3.594541 2.490271 1.687345 3.069079 3.253363 23 O 3.042871 3.591586 3.395603 4.120583 4.358335 24 H 3.058358 2.102285 2.597786 2.906060 2.266111 21 22 23 24 21 C 0.000000 22 O 1.270195 0.000000 23 O 1.241088 2.267980 0.000000 24 H 2.182933 2.987991 2.807929 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.992667 -0.549607 -0.210207 2 6 0 0.958227 -0.805212 0.903923 3 6 0 -0.469796 -0.469965 0.521549 4 6 0 -1.078993 0.724502 0.922294 5 6 0 -2.402147 1.011690 0.587677 6 6 0 -3.144100 0.097470 -0.168701 7 6 0 -2.552523 -1.101426 -0.581669 8 6 0 -1.231980 -1.375027 -0.231609 9 1 0 -0.788813 -2.317171 -0.547895 10 1 0 -3.136390 -1.808771 -1.163103 11 8 0 -4.445887 0.318015 -0.529655 12 1 0 -4.733733 1.176495 -0.178383 13 1 0 -2.858059 1.944317 0.913187 14 1 0 -0.507892 1.448153 1.495410 15 1 0 1.001650 -1.870181 1.166686 16 1 0 1.251837 -0.244306 1.798782 17 7 0 3.261665 -1.341964 0.027277 18 1 0 3.988790 -0.597132 -0.201445 19 1 0 3.374647 -1.627611 1.003497 20 1 0 3.358690 -2.172113 -0.560690 21 6 0 2.484161 0.937276 -0.362348 22 8 0 3.746499 1.055757 -0.438900 23 8 0 1.610414 1.817372 -0.410283 24 1 0 1.596308 -0.885301 -1.171743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9257966 0.3864730 0.3469868 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.6558105182 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002628 -0.000125 -0.001018 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10909947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 140. Iteration 1 A*A^-1 deviation from orthogonality is 5.01D-15 for 1694 1372. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 893. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-10 for 1617 1611. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 22. Iteration 2 A*A^-1 deviation from orthogonality is 8.54D-15 for 1816 240. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 104. Iteration 2 A^-1*A deviation from orthogonality is 8.34D-16 for 1301 360. Error on total polarization charges = 0.00603 SCF Done: E(RB3LYP) = -630.014822167 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000197636 0.000306327 0.000044043 2 6 -0.000108666 -0.000177142 -0.000024723 3 6 -0.000069275 -0.000081372 -0.000066702 4 6 -0.000181142 0.000055212 -0.000071298 5 6 0.000132345 -0.000083824 0.000116363 6 6 0.000033912 -0.000124071 0.000029961 7 6 0.000041348 0.000146990 0.000003237 8 6 0.000032243 0.000091472 -0.000059718 9 1 0.000004319 -0.000011400 0.000014031 10 1 -0.000021112 -0.000006868 0.000007221 11 8 0.000002832 0.000014864 0.000015968 12 1 0.000003306 -0.000011414 -0.000008768 13 1 -0.000001389 -0.000004009 -0.000021060 14 1 -0.000014844 -0.000005978 0.000042995 15 1 -0.000024986 -0.000010105 0.000054774 16 1 0.000047038 0.000010739 -0.000013752 17 7 -0.000173373 -0.000251586 0.000128421 18 1 0.000025863 0.000021469 -0.000098172 19 1 -0.000030002 0.000084245 0.000025454 20 1 0.000090813 0.000035474 -0.000079439 21 6 -0.000049126 0.000181254 -0.000038144 22 8 -0.000126149 -0.000026376 -0.000078724 23 8 0.000183904 -0.000175465 0.000056796 24 1 0.000004506 0.000021563 0.000021238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306327 RMS 0.000092124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260173 RMS 0.000052016 Search for a local minimum. Step number 15 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.94D-06 DEPred=-4.23D-06 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 3.3941D+00 2.6013D-01 Trust test= 6.96D-01 RLast= 8.67D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00006 0.00216 0.00366 0.01062 0.01902 Eigenvalues --- 0.02218 0.02725 0.02796 0.02829 0.02838 Eigenvalues --- 0.02841 0.02848 0.02851 0.02870 0.03921 Eigenvalues --- 0.04113 0.04768 0.05176 0.05427 0.06225 Eigenvalues --- 0.07279 0.09371 0.09964 0.12981 0.14881 Eigenvalues --- 0.15942 0.15995 0.16000 0.16018 0.16037 Eigenvalues --- 0.16129 0.16605 0.17731 0.21931 0.22253 Eigenvalues --- 0.23013 0.23735 0.24490 0.24944 0.25887 Eigenvalues --- 0.26595 0.27942 0.28645 0.30192 0.31112 Eigenvalues --- 0.32079 0.32127 0.32190 0.32733 0.33244 Eigenvalues --- 0.33287 0.33307 0.33455 0.35455 0.49041 Eigenvalues --- 0.50417 0.50749 0.52908 0.53214 0.54536 Eigenvalues --- 0.55988 0.56588 0.56725 0.57111 0.91301 Eigenvalues --- 1.33323 Eigenvalue 1 is 5.78D-05 Eigenvector: D23 D19 D24 D20 D21 1 -0.25461 -0.25242 -0.24554 -0.24335 -0.23071 D22 D18 D17 D16 D12 1 -0.22163 0.20594 0.20136 0.20039 0.19543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.24978015D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.22319 3.31876 -1.83108 -0.32377 0.05929 Iteration 1 RMS(Cart)= 0.01355323 RMS(Int)= 0.00011178 Iteration 2 RMS(Cart)= 0.00013267 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91330 -0.00002 -0.00017 0.00043 0.00026 2.91356 R2 2.86253 0.00005 -0.00070 0.00088 0.00018 2.86271 R3 2.97326 0.00005 -0.00057 -0.00052 -0.00109 2.97217 R4 2.06521 0.00000 -0.00019 0.00010 -0.00009 2.06511 R5 2.86457 -0.00002 0.00024 -0.00112 -0.00088 2.86369 R6 2.07448 0.00002 0.00016 -0.00026 -0.00011 2.07437 R7 2.07147 -0.00004 0.00032 0.00018 0.00049 2.07196 R8 2.64458 -0.00001 -0.00011 0.00003 -0.00008 2.64450 R9 2.65055 0.00013 -0.00048 0.00003 -0.00045 2.65010 R10 2.63560 0.00017 -0.00056 -0.00017 -0.00073 2.63487 R11 2.05128 0.00001 0.00012 0.00001 0.00014 2.05141 R12 2.64454 0.00004 -0.00026 0.00023 -0.00003 2.64450 R13 2.05590 -0.00001 0.00007 -0.00017 -0.00010 2.05580 R14 2.64417 0.00015 -0.00049 0.00001 -0.00048 2.64369 R15 2.58663 0.00001 -0.00003 -0.00010 -0.00013 2.58651 R16 2.63292 0.00007 -0.00029 -0.00009 -0.00037 2.63255 R17 2.05216 -0.00001 0.00012 -0.00019 -0.00007 2.05209 R18 2.05630 -0.00001 0.00016 -0.00026 -0.00010 2.05621 R19 1.83531 0.00000 0.00001 0.00000 0.00000 1.83531 R20 2.01395 0.00005 -0.00046 0.00103 0.00057 2.01452 R21 1.93396 0.00004 -0.00068 0.00009 -0.00060 1.93337 R22 1.93110 0.00006 -0.00008 -0.00077 -0.00085 1.93025 R23 2.40032 0.00015 -0.00015 -0.00018 -0.00033 2.39999 R24 2.34532 0.00026 -0.00077 -0.00040 -0.00117 2.34414 A1 1.94131 0.00006 -0.00113 -0.00087 -0.00200 1.93931 A2 2.02214 0.00001 0.00115 -0.00104 0.00011 2.02224 A3 1.91937 -0.00001 -0.00056 0.00025 -0.00031 1.91906 A4 1.82119 -0.00010 0.00102 0.00077 0.00180 1.82299 A5 1.85573 0.00001 -0.00065 0.00146 0.00080 1.85654 A6 1.89494 0.00003 0.00011 -0.00034 -0.00023 1.89471 A7 1.99670 -0.00012 0.00101 0.00126 0.00227 1.99897 A8 1.88314 0.00002 -0.00054 -0.00114 -0.00169 1.88145 A9 1.90223 0.00009 -0.00136 0.00007 -0.00130 1.90093 A10 1.88830 0.00004 0.00027 0.00066 0.00094 1.88924 A11 1.92313 0.00000 0.00054 -0.00089 -0.00035 1.92277 A12 1.86545 -0.00002 0.00004 -0.00004 -0.00001 1.86545 A13 2.12541 -0.00006 0.00035 -0.00039 -0.00005 2.12537 A14 2.09978 0.00006 -0.00032 0.00045 0.00012 2.09990 A15 2.05779 0.00000 -0.00003 -0.00006 -0.00010 2.05769 A16 2.11768 0.00003 -0.00009 0.00009 0.00000 2.11768 A17 2.08423 0.00000 -0.00012 0.00078 0.00066 2.08489 A18 2.08120 -0.00003 0.00021 -0.00087 -0.00065 2.08055 A19 2.09225 -0.00003 0.00019 -0.00005 0.00014 2.09239 A20 2.09705 0.00001 -0.00003 -0.00013 -0.00016 2.09689 A21 2.09388 0.00002 -0.00016 0.00018 0.00002 2.09390 A22 2.08876 0.00001 -0.00017 -0.00004 -0.00021 2.08855 A23 2.14302 0.00002 -0.00015 0.00008 -0.00007 2.14295 A24 2.05140 -0.00003 0.00032 -0.00004 0.00028 2.05169 A25 2.08842 -0.00001 0.00011 0.00002 0.00012 2.08854 A26 2.08152 0.00002 -0.00020 -0.00009 -0.00029 2.08123 A27 2.11320 -0.00001 0.00008 0.00008 0.00016 2.11336 A28 2.12144 0.00000 0.00000 0.00004 0.00004 2.12148 A29 2.08686 0.00000 -0.00007 0.00022 0.00015 2.08701 A30 2.07487 0.00000 0.00006 -0.00026 -0.00020 2.07467 A31 1.90596 0.00000 0.00002 0.00001 0.00002 1.90598 A32 1.74401 0.00002 -0.00132 0.00099 -0.00033 1.74368 A33 1.96929 0.00008 -0.00105 0.00085 -0.00020 1.96909 A34 1.99793 -0.00013 0.00176 -0.00100 0.00076 1.99869 A35 1.90124 0.00003 -0.00085 0.00040 -0.00045 1.90079 A36 1.96004 -0.00002 0.00148 -0.00105 0.00044 1.96048 A37 1.88769 0.00002 -0.00014 -0.00011 -0.00025 1.88744 A38 1.98715 -0.00005 -0.00036 0.00089 0.00053 1.98768 A39 2.04200 0.00008 -0.00037 -0.00064 -0.00101 2.04099 A40 2.25388 -0.00003 0.00071 -0.00020 0.00052 2.25440 D1 -2.78284 -0.00005 0.00528 -0.01971 -0.01444 -2.79728 D2 -0.68064 -0.00006 0.00588 -0.01888 -0.01300 -0.69364 D3 1.33893 -0.00003 0.00491 -0.01950 -0.01459 1.32434 D4 1.42468 0.00003 0.00397 -0.01932 -0.01535 1.40932 D5 -2.75631 0.00001 0.00458 -0.01849 -0.01392 -2.77022 D6 -0.73673 0.00004 0.00360 -0.01911 -0.01551 -0.75224 D7 -0.73177 0.00000 0.00341 -0.01828 -0.01486 -0.74663 D8 1.37043 -0.00002 0.00402 -0.01744 -0.01343 1.35701 D9 -2.89318 0.00001 0.00304 -0.01806 -0.01502 -2.90820 D10 -2.38291 -0.00002 0.00303 0.00953 0.01256 -2.37034 D11 -0.36644 0.00006 0.00090 0.01088 0.01178 -0.35466 D12 1.80251 0.00005 0.00127 0.01062 0.01189 1.81440 D13 -0.19051 -0.00004 0.00445 0.00825 0.01270 -0.17781 D14 1.82596 0.00004 0.00232 0.00960 0.01192 1.83788 D15 -2.28828 0.00003 0.00269 0.00934 0.01203 -2.27625 D16 1.81096 -0.00005 0.00475 0.00881 0.01356 1.82452 D17 -2.45576 0.00003 0.00262 0.01016 0.01279 -2.44297 D18 -0.28681 0.00002 0.00299 0.00990 0.01289 -0.27392 D19 2.30184 -0.00003 -0.00491 -0.01499 -0.01991 2.28193 D20 -0.85706 0.00001 -0.00547 -0.01245 -0.01792 -0.87498 D21 0.16143 -0.00005 -0.00494 -0.01382 -0.01877 0.14266 D22 -2.99747 -0.00001 -0.00550 -0.01128 -0.01678 -3.01425 D23 -1.81220 -0.00002 -0.00473 -0.01571 -0.02044 -1.83263 D24 1.31209 0.00002 -0.00529 -0.01316 -0.01845 1.29364 D25 -1.75258 -0.00008 0.00959 -0.01339 -0.00380 -1.75638 D26 1.41119 -0.00008 0.01010 -0.01290 -0.00279 1.40840 D27 2.43127 -0.00005 0.00944 -0.01323 -0.00379 2.42748 D28 -0.68815 -0.00006 0.00995 -0.01273 -0.00278 -0.69093 D29 0.39760 -0.00005 0.00894 -0.01307 -0.00413 0.39348 D30 -2.72181 -0.00005 0.00946 -0.01258 -0.00312 -2.72493 D31 -3.11905 -0.00002 0.00083 -0.00042 0.00041 -3.11864 D32 0.03504 -0.00003 0.00121 -0.00125 -0.00004 0.03499 D33 0.00088 -0.00001 0.00033 -0.00090 -0.00057 0.00031 D34 -3.12822 -0.00003 0.00070 -0.00173 -0.00103 -3.12924 D35 3.12598 0.00001 -0.00059 0.00007 -0.00052 3.12546 D36 -0.00929 0.00000 -0.00048 0.00045 -0.00003 -0.00933 D37 0.00572 0.00001 -0.00011 0.00056 0.00045 0.00617 D38 -3.12955 0.00000 0.00000 0.00093 0.00094 -3.12862 D39 -0.00496 0.00000 -0.00012 0.00038 0.00025 -0.00470 D40 3.13677 0.00001 -0.00039 -0.00016 -0.00055 3.13622 D41 3.12416 0.00001 -0.00050 0.00122 0.00072 3.12488 D42 -0.01730 0.00002 -0.00077 0.00069 -0.00008 -0.01738 D43 0.00252 0.00001 -0.00032 0.00052 0.00020 0.00272 D44 3.14082 0.00001 -0.00006 0.00044 0.00038 3.14120 D45 -3.13921 0.00001 -0.00004 0.00105 0.00100 -3.13820 D46 -0.00091 0.00000 0.00021 0.00097 0.00118 0.00027 D47 0.00390 -0.00001 0.00053 -0.00085 -0.00032 0.00358 D48 3.13501 0.00000 0.00013 -0.00038 -0.00026 3.13476 D49 -3.13457 -0.00001 0.00029 -0.00078 -0.00048 -3.13505 D50 -0.00346 0.00000 -0.00011 -0.00031 -0.00042 -0.00388 D51 -0.00214 0.00001 -0.00067 0.00026 -0.00042 -0.00255 D52 3.13623 0.00001 -0.00042 0.00018 -0.00025 3.13598 D53 -0.00815 0.00000 -0.00032 0.00031 -0.00001 -0.00816 D54 3.12717 0.00001 -0.00043 -0.00006 -0.00049 3.12667 D55 -3.13906 -0.00001 0.00009 -0.00017 -0.00007 -3.13914 D56 -0.00375 0.00000 -0.00002 -0.00054 -0.00056 -0.00430 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.069791 0.001800 NO RMS Displacement 0.013564 0.001200 NO Predicted change in Energy=-2.679190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027309 -0.026921 0.002384 2 6 0 0.000476 0.050756 1.541963 3 6 0 1.389405 0.034732 2.147815 4 6 0 1.937861 -1.126904 2.702923 5 6 0 3.206116 -1.124763 3.282261 6 6 0 3.957857 0.055257 3.310390 7 6 0 3.428435 1.226801 2.758720 8 6 0 2.156516 1.207906 2.190788 9 1 0 1.751706 2.129718 1.778059 10 1 0 4.015025 2.140121 2.789971 11 8 0 5.207757 0.124674 3.863859 12 1 0 5.451917 -0.748484 4.212026 13 1 0 3.611654 -2.037896 3.712629 14 1 0 1.370688 -2.052035 2.673092 15 1 0 -0.493633 0.984629 1.839792 16 1 0 -0.599501 -0.771154 1.950202 17 7 0 -1.350305 0.467764 -0.545186 18 1 0 -1.541219 -0.287153 -1.273261 19 1 0 -2.098856 0.452757 0.152071 20 1 0 -1.316338 1.402650 -0.955283 21 6 0 0.140548 -1.463582 -0.615310 22 8 0 -0.731448 -1.751198 -1.492721 23 8 0 1.093129 -2.143982 -0.204941 24 1 0 0.742912 0.624533 -0.417855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541787 0.000000 3 C 2.571722 1.515400 0.000000 4 C 3.516357 2.547190 1.399410 0.000000 5 C 4.734753 3.832312 2.435536 1.394313 0.000000 6 C 5.179885 4.334538 2.819388 2.418037 1.399411 7 C 4.594711 3.822889 2.439647 2.786548 2.419374 8 C 3.329114 2.531497 1.402370 2.400298 2.781064 9 H 3.311949 2.728485 2.157997 3.390519 3.869054 10 H 5.367231 4.694632 3.426209 3.872420 3.399433 11 O 6.506910 5.701968 4.187207 3.688690 2.430208 12 H 6.947205 6.122600 4.623678 3.843069 2.459607 13 H 5.572431 4.702645 3.418014 2.156617 1.087883 14 H 3.631551 2.752937 2.151944 1.085561 2.144696 15 H 2.148665 1.097709 2.131435 3.334027 4.496488 16 H 2.162239 1.096434 2.155052 2.670460 4.047486 17 N 1.514881 2.520852 3.865977 4.889296 6.160070 18 H 1.996726 3.227459 4.516186 5.349694 6.632614 19 H 2.131619 2.549627 4.040508 5.029638 6.358411 20 H 2.149976 3.130153 4.338371 5.510983 6.693071 21 C 1.572805 2.639444 3.382225 3.788714 4.970268 22 O 2.388364 3.604450 4.576141 5.011825 6.220715 23 O 2.404228 3.010389 3.220254 3.194322 4.202869 24 H 1.092810 2.172859 2.710808 3.772889 4.776848 6 7 8 9 10 6 C 0.000000 7 C 1.398979 0.000000 8 C 2.413905 1.393083 0.000000 9 H 3.393896 2.142050 1.088097 0.000000 10 H 2.149595 1.085918 2.163816 2.479251 0.000000 11 O 1.368721 2.366855 3.644534 4.507222 2.576407 12 H 1.921240 3.179360 4.332728 5.282027 3.525753 13 H 2.159385 3.406135 3.868935 4.956912 4.297654 14 H 3.397098 3.872005 3.387825 4.293405 4.957858 15 H 4.779347 4.035554 2.682600 2.521227 4.750368 16 H 4.827274 4.568347 3.401498 3.738030 5.520378 17 N 6.573599 5.859034 4.509008 4.216874 6.535045 18 H 7.167073 6.576199 5.282810 5.098546 7.298860 19 H 6.842277 6.159927 4.778577 4.503649 6.869152 20 H 6.915820 6.028069 4.690032 4.172850 6.556998 21 C 5.682415 5.425167 4.367511 4.608237 6.292391 22 O 6.951456 6.651906 5.537587 5.650271 7.484171 23 O 5.039928 5.059557 4.255051 4.757155 5.988364 24 H 4.955780 4.203021 3.023841 2.846978 4.826373 11 12 13 14 15 11 O 0.000000 12 H 0.971205 0.000000 13 H 2.692047 2.301857 0.000000 14 H 4.569364 4.552362 2.470379 0.000000 15 H 6.110828 6.631798 5.431074 3.659428 0.000000 16 H 6.179711 6.460342 4.737575 2.458632 1.762434 17 N 7.909839 8.389311 7.002025 4.910244 2.586340 18 H 8.491659 8.899728 7.380807 5.212266 3.522211 19 H 8.201926 8.656811 7.175713 4.966615 2.389148 20 H 8.211039 8.782809 7.609985 5.685074 2.943472 21 C 6.947094 7.212848 5.577587 3.559931 3.524691 22 O 8.214986 8.472519 6.785308 4.675840 4.318212 23 O 6.215472 6.360506 4.658496 2.892848 4.060414 24 H 6.206269 6.745050 5.690265 4.136674 2.599169 16 17 18 19 20 16 H 0.000000 17 N 2.885409 0.000000 18 H 3.392905 1.066040 0.000000 19 H 2.641836 1.023093 1.699999 0.000000 20 H 3.698800 1.021443 1.734104 1.655555 0.000000 21 C 2.758438 2.440831 2.155278 3.045678 3.233170 22 O 3.582125 2.490903 1.687400 3.071248 3.252337 23 O 3.065012 3.592681 3.395425 4.130288 4.352832 24 H 3.059037 2.102937 2.603871 2.903440 2.266011 21 22 23 24 21 C 0.000000 22 O 1.270020 0.000000 23 O 1.240467 2.267540 0.000000 24 H 2.182213 2.995525 2.798689 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.997294 -0.550907 -0.214063 2 6 0 0.960814 -0.815337 0.896295 3 6 0 -0.466898 -0.476243 0.518017 4 6 0 -1.076883 0.712588 0.933885 5 6 0 -2.399927 1.002938 0.603190 6 6 0 -3.141569 0.097797 -0.164299 7 6 0 -2.549376 -1.095363 -0.591871 8 6 0 -1.228729 -1.372357 -0.245681 9 1 0 -0.785461 -2.310531 -0.573247 10 1 0 -3.133125 -1.795778 -1.181679 11 8 0 -4.443371 0.322369 -0.522454 12 1 0 -4.731584 1.176222 -0.160366 13 1 0 -2.856454 1.930813 0.941009 14 1 0 -0.506886 1.429643 1.516447 15 1 0 1.005070 -1.882556 1.149375 16 1 0 1.254977 -0.262243 1.796141 17 7 0 3.271570 -1.332409 0.031577 18 1 0 3.993580 -0.577690 -0.181826 19 1 0 3.375980 -1.624936 1.006384 20 1 0 3.384521 -2.156286 -0.561563 21 6 0 2.474451 0.940011 -0.366369 22 8 0 3.736486 1.073627 -0.415009 23 8 0 1.591330 1.808122 -0.438753 24 1 0 1.607775 -0.891498 -1.176615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9269736 0.3870037 0.3477440 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.9104058875 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002352 -0.000156 -0.000826 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 5.71D-15 for 1717 1478. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-12 for 1617 1611. Error on total polarization charges = 0.00601 SCF Done: E(RB3LYP) = -630.014818160 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000583657 0.000758135 -0.000051516 2 6 -0.000473260 -0.000446056 -0.000086932 3 6 -0.000077866 -0.000088268 -0.000133593 4 6 -0.000322961 -0.000011491 -0.000134449 5 6 0.000324251 -0.000138205 0.000276518 6 6 0.000068539 -0.000270905 0.000041475 7 6 0.000212772 0.000296838 0.000028042 8 6 -0.000041714 0.000224327 -0.000089510 9 1 -0.000017897 0.000003372 -0.000027106 10 1 -0.000025534 0.000036840 -0.000005023 11 8 0.000038607 0.000031633 0.000054118 12 1 0.000004702 -0.000008034 -0.000015560 13 1 0.000035846 -0.000036598 -0.000023035 14 1 -0.000060771 0.000032406 0.000019688 15 1 -0.000020500 0.000029852 0.000155263 16 1 0.000085259 0.000079035 0.000029046 17 7 -0.000171933 -0.000940551 0.000146260 18 1 0.000079479 0.000082186 -0.000048704 19 1 -0.000243926 0.000130821 0.000181528 20 1 0.000216182 0.000340451 -0.000275907 21 6 -0.000783471 0.000497877 0.000079434 22 8 -0.000293916 -0.000030739 -0.000400298 23 8 0.000855059 -0.000657207 0.000224245 24 1 0.000029396 0.000084281 0.000056015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940551 RMS 0.000280720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094775 RMS 0.000164439 Search for a local minimum. Step number 16 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= 4.01D-06 DEPred=-2.68D-06 R=-1.50D+00 Trust test=-1.50D+00 RLast= 7.42D-02 DXMaxT set to 1.01D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00059 0.00066 0.00306 0.00948 0.01896 Eigenvalues --- 0.02210 0.02723 0.02786 0.02827 0.02836 Eigenvalues --- 0.02838 0.02843 0.02850 0.02851 0.03919 Eigenvalues --- 0.04093 0.04767 0.05146 0.05403 0.06201 Eigenvalues --- 0.06896 0.09192 0.09820 0.12988 0.14716 Eigenvalues --- 0.15758 0.15970 0.16000 0.16006 0.16020 Eigenvalues --- 0.16048 0.16625 0.17019 0.20536 0.21959 Eigenvalues --- 0.22389 0.23038 0.23825 0.24640 0.24979 Eigenvalues --- 0.26600 0.27547 0.28418 0.29997 0.31054 Eigenvalues --- 0.31977 0.32078 0.32134 0.32623 0.33242 Eigenvalues --- 0.33281 0.33299 0.33439 0.34859 0.45936 Eigenvalues --- 0.50337 0.50654 0.52893 0.53206 0.54139 Eigenvalues --- 0.55503 0.55935 0.56640 0.56910 0.74466 Eigenvalues --- 0.97892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.87777807D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40208 -3.68899 3.63136 -0.37259 0.02814 Iteration 1 RMS(Cart)= 0.04507592 RMS(Int)= 0.00105809 Iteration 2 RMS(Cart)= 0.00133742 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91356 0.00004 -0.00090 0.00002 -0.00088 2.91267 R2 2.86271 -0.00002 -0.00064 0.00025 -0.00039 2.86232 R3 2.97217 0.00020 0.00181 -0.00005 0.00176 2.97393 R4 2.06511 0.00004 0.00023 0.00013 0.00035 2.06547 R5 2.86369 0.00013 0.00199 -0.00032 0.00167 2.86536 R6 2.07437 0.00008 -0.00001 -0.00005 -0.00006 2.07431 R7 2.07196 -0.00010 -0.00108 0.00012 -0.00097 2.07099 R8 2.64450 0.00007 0.00016 -0.00004 0.00012 2.64462 R9 2.65010 0.00031 0.00081 -0.00001 0.00080 2.65090 R10 2.63487 0.00046 0.00126 -0.00007 0.00119 2.63606 R11 2.05141 0.00000 -0.00047 -0.00003 -0.00050 2.05092 R12 2.64450 0.00012 -0.00005 -0.00002 -0.00007 2.64444 R13 2.05580 0.00003 0.00015 -0.00004 0.00011 2.05591 R14 2.64369 0.00036 0.00076 -0.00002 0.00074 2.64443 R15 2.58651 0.00006 0.00024 -0.00010 0.00015 2.58666 R16 2.63255 0.00029 0.00054 -0.00010 0.00044 2.63299 R17 2.05209 0.00002 0.00009 -0.00005 0.00004 2.05212 R18 2.05621 0.00002 0.00012 -0.00009 0.00003 2.05624 R19 1.83531 0.00000 0.00000 0.00000 0.00000 1.83531 R20 2.01452 -0.00004 -0.00196 -0.00015 -0.00211 2.01241 R21 1.93337 0.00030 0.00092 -0.00025 0.00067 1.93404 R22 1.93025 0.00042 0.00127 -0.00035 0.00092 1.93117 R23 2.39999 0.00048 0.00021 -0.00008 0.00012 2.40011 R24 2.34414 0.00109 0.00165 0.00016 0.00181 2.34595 A1 1.93931 0.00020 0.00588 -0.00015 0.00573 1.94504 A2 2.02224 0.00010 0.00034 -0.00057 -0.00023 2.02201 A3 1.91906 -0.00009 0.00083 0.00040 0.00123 1.92028 A4 1.82299 -0.00040 -0.00334 0.00001 -0.00333 1.81966 A5 1.85654 0.00007 -0.00345 0.00026 -0.00319 1.85334 A6 1.89471 0.00012 -0.00086 0.00011 -0.00075 1.89396 A7 1.99897 -0.00031 -0.00444 0.00035 -0.00409 1.99488 A8 1.88145 0.00013 0.00421 -0.00024 0.00398 1.88543 A9 1.90093 0.00020 0.00165 -0.00001 0.00164 1.90257 A10 1.88924 0.00001 -0.00182 0.00002 -0.00180 1.88744 A11 1.92277 0.00006 0.00057 -0.00014 0.00042 1.92319 A12 1.86545 -0.00007 0.00015 -0.00001 0.00015 1.86559 A13 2.12537 -0.00004 0.00039 0.00001 0.00040 2.12576 A14 2.09990 0.00005 -0.00056 0.00013 -0.00043 2.09947 A15 2.05769 -0.00001 0.00021 -0.00014 0.00007 2.05776 A16 2.11768 0.00006 -0.00016 0.00013 -0.00003 2.11766 A17 2.08489 -0.00008 -0.00132 0.00016 -0.00116 2.08373 A18 2.08055 0.00002 0.00145 -0.00029 0.00116 2.08171 A19 2.09239 -0.00006 -0.00011 -0.00005 -0.00016 2.09224 A20 2.09689 0.00004 0.00018 -0.00002 0.00017 2.09705 A21 2.09390 0.00002 -0.00008 0.00007 -0.00001 2.09389 A22 2.08855 0.00004 0.00033 -0.00003 0.00030 2.08885 A23 2.14295 0.00002 0.00016 0.00002 0.00018 2.14313 A24 2.05169 -0.00006 -0.00049 0.00001 -0.00048 2.05121 A25 2.08854 -0.00004 -0.00021 0.00003 -0.00018 2.08837 A26 2.08123 0.00006 0.00045 -0.00004 0.00041 2.08164 A27 2.11336 -0.00003 -0.00025 0.00001 -0.00024 2.11313 A28 2.12148 0.00000 -0.00007 0.00007 0.00000 2.12148 A29 2.08701 -0.00002 -0.00024 0.00005 -0.00019 2.08681 A30 2.07467 0.00002 0.00031 -0.00011 0.00019 2.07487 A31 1.90598 0.00000 -0.00005 -0.00009 -0.00015 1.90583 A32 1.74368 -0.00002 0.00151 0.00027 0.00178 1.74546 A33 1.96909 0.00020 -0.00124 0.00029 -0.00095 1.96814 A34 1.99869 -0.00029 -0.00020 -0.00043 -0.00063 1.99807 A35 1.90079 0.00005 -0.00056 0.00012 -0.00044 1.90035 A36 1.96048 0.00000 0.00014 -0.00007 0.00007 1.96054 A37 1.88744 0.00006 0.00035 -0.00013 0.00022 1.88766 A38 1.98768 -0.00016 -0.00153 0.00029 -0.00124 1.98644 A39 2.04099 0.00022 0.00221 -0.00012 0.00210 2.04308 A40 2.25440 -0.00006 -0.00073 -0.00015 -0.00088 2.25352 D1 -2.79728 -0.00010 0.04456 0.00212 0.04668 -2.75060 D2 -0.69364 -0.00019 0.04242 0.00220 0.04462 -0.64902 D3 1.32434 -0.00011 0.04573 0.00206 0.04779 1.37213 D4 1.40932 0.00021 0.04421 0.00263 0.04684 1.45616 D5 -2.77022 0.00011 0.04206 0.00271 0.04478 -2.72544 D6 -0.75224 0.00020 0.04537 0.00258 0.04795 -0.70429 D7 -0.74663 0.00005 0.04442 0.00259 0.04701 -0.69962 D8 1.35701 -0.00005 0.04228 0.00268 0.04496 1.40196 D9 -2.90820 0.00003 0.04559 0.00254 0.04812 -2.86007 D10 -2.37034 -0.00004 -0.04372 0.00215 -0.04158 -2.41192 D11 -0.35466 0.00009 -0.04403 0.00255 -0.04148 -0.39614 D12 1.81440 0.00010 -0.04475 0.00227 -0.04249 1.77191 D13 -0.17781 -0.00006 -0.04203 0.00136 -0.04066 -0.21847 D14 1.83788 0.00007 -0.04234 0.00177 -0.04057 1.79731 D15 -2.27625 0.00008 -0.04306 0.00148 -0.04157 -2.31783 D16 1.82452 -0.00008 -0.04589 0.00159 -0.04429 1.78023 D17 -2.44297 0.00005 -0.04619 0.00200 -0.04420 -2.48717 D18 -0.27392 0.00006 -0.04691 0.00171 -0.04520 -0.31912 D19 2.28193 0.00005 0.06045 -0.00313 0.05732 2.33926 D20 -0.87498 -0.00006 0.05748 -0.00139 0.05609 -0.81889 D21 0.14266 0.00003 0.05525 -0.00259 0.05266 0.19532 D22 -3.01425 -0.00008 0.05228 -0.00086 0.05142 -2.96283 D23 -1.83263 0.00010 0.06111 -0.00293 0.05817 -1.77446 D24 1.29364 -0.00001 0.05814 -0.00120 0.05694 1.35059 D25 -1.75638 -0.00011 0.02515 -0.00182 0.02333 -1.73305 D26 1.40840 -0.00011 0.02312 -0.00131 0.02181 1.43021 D27 2.42748 -0.00007 0.02395 -0.00176 0.02220 2.44968 D28 -0.69093 -0.00007 0.02192 -0.00125 0.02067 -0.67025 D29 0.39348 -0.00002 0.02451 -0.00168 0.02282 0.41630 D30 -2.72493 -0.00002 0.02248 -0.00118 0.02130 -2.70363 D31 -3.11864 -0.00001 -0.00003 0.00050 0.00048 -3.11816 D32 0.03499 -0.00003 0.00195 0.00019 0.00214 0.03713 D33 0.00031 -0.00001 0.00195 0.00001 0.00196 0.00227 D34 -3.12924 -0.00003 0.00392 -0.00030 0.00362 -3.12562 D35 3.12546 0.00002 0.00002 -0.00063 -0.00062 3.12484 D36 -0.00933 -0.00001 0.00009 -0.00011 -0.00003 -0.00935 D37 0.00617 0.00001 -0.00194 -0.00015 -0.00209 0.00408 D38 -3.12862 -0.00001 -0.00187 0.00037 -0.00150 -3.13012 D39 -0.00470 -0.00001 -0.00038 0.00003 -0.00035 -0.00506 D40 3.13622 0.00002 0.00095 -0.00025 0.00070 3.13692 D41 3.12488 0.00001 -0.00238 0.00035 -0.00203 3.12285 D42 -0.01738 0.00003 -0.00104 0.00006 -0.00098 -0.01836 D43 0.00272 0.00002 -0.00125 0.00006 -0.00119 0.00153 D44 3.14120 0.00001 -0.00140 -0.00004 -0.00144 3.13976 D45 -3.13820 0.00000 -0.00258 0.00034 -0.00224 -3.14044 D46 0.00027 -0.00002 -0.00274 0.00025 -0.00249 -0.00222 D47 0.00358 -0.00001 0.00126 -0.00019 0.00107 0.00465 D48 3.13476 -0.00001 0.00076 -0.00016 0.00061 3.13536 D49 -3.13505 0.00000 0.00140 -0.00010 0.00130 -3.13375 D50 -0.00388 0.00000 0.00091 -0.00007 0.00085 -0.00303 D51 -0.00255 0.00002 0.00009 -0.00010 -0.00001 -0.00256 D52 3.13598 0.00001 -0.00006 -0.00019 -0.00025 3.13573 D53 -0.00816 0.00000 0.00036 0.00024 0.00060 -0.00756 D54 3.12667 0.00002 0.00029 -0.00028 0.00001 3.12669 D55 -3.13914 -0.00001 0.00086 0.00020 0.00106 -3.13807 D56 -0.00430 0.00001 0.00079 -0.00031 0.00048 -0.00383 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.235508 0.001800 NO RMS Displacement 0.045013 0.001200 NO Predicted change in Energy=-2.905869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024853 -0.051516 0.008015 2 6 0 -0.000908 0.036146 1.546655 3 6 0 1.390003 0.030497 2.150347 4 6 0 1.956182 -1.131332 2.687117 5 6 0 3.225714 -1.119413 3.265057 6 6 0 3.960190 0.070886 3.309602 7 6 0 3.413674 1.242799 2.774648 8 6 0 2.141148 1.213838 2.207925 9 1 0 1.722699 2.135366 1.808330 10 1 0 3.987080 2.163985 2.818038 11 8 0 5.209198 0.150991 3.863833 12 1 0 5.466174 -0.723284 4.199749 13 1 0 3.645616 -2.033026 3.680514 14 1 0 1.402346 -2.063591 2.642035 15 1 0 -0.497685 0.969515 1.841493 16 1 0 -0.596145 -0.785805 1.960337 17 7 0 -1.320646 0.491983 -0.557463 18 1 0 -1.514350 -0.236620 -1.309578 19 1 0 -2.085897 0.478154 0.121985 20 1 0 -1.252109 1.436859 -0.940675 21 6 0 0.085695 -1.499403 -0.598653 22 8 0 -0.751962 -1.732897 -1.524357 23 8 0 0.968503 -2.239616 -0.136192 24 1 0 0.773724 0.563710 -0.414376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541321 0.000000 3 C 2.568682 1.516282 0.000000 4 C 3.502583 2.548305 1.399475 0.000000 5 C 4.723865 3.833968 2.436125 1.394944 0.000000 6 C 5.176488 4.335837 2.819816 2.418443 1.399376 7 C 4.599237 3.824049 2.440219 2.787193 2.419892 8 C 3.336508 2.532320 1.402794 2.400763 2.781703 9 H 3.328291 2.728740 2.158271 3.390885 3.869715 10 H 5.375898 4.695547 3.426717 3.873088 3.400031 11 O 6.504124 5.703307 4.187697 3.689327 2.430364 12 H 6.940697 6.124102 4.624219 3.843775 2.459721 13 H 5.557515 4.704462 3.418674 2.157331 1.087939 14 H 3.608795 2.752794 2.151073 1.085298 2.145763 15 H 2.151213 1.097677 2.130848 3.339177 4.500428 16 H 2.162664 1.095922 2.155746 2.676186 4.052184 17 N 1.514674 2.525235 3.859122 4.888769 6.154482 18 H 1.997227 3.243913 4.525229 5.368302 6.646413 19 H 2.131066 2.563637 4.049263 5.050619 6.375291 20 H 2.149751 3.116779 4.302676 5.481752 6.653841 21 C 1.573736 2.639651 3.405704 3.798748 4.993232 22 O 2.388282 3.622804 4.604457 5.043059 6.255938 23 O 2.407350 2.991793 3.249513 3.189808 4.233007 24 H 1.092997 2.173481 2.691081 3.727014 4.731108 6 7 8 9 10 6 C 0.000000 7 C 1.399370 0.000000 8 C 2.414321 1.393318 0.000000 9 H 3.394446 2.142392 1.088113 0.000000 10 H 2.150215 1.085938 2.163904 2.479466 0.000000 11 O 1.368799 2.366913 3.644805 4.507606 2.576705 12 H 1.921212 3.179490 4.333082 5.282459 3.526070 13 H 2.159393 3.406673 3.869634 4.957638 4.298298 14 H 3.397676 3.872369 3.387598 4.292893 4.958248 15 H 4.778654 4.030409 2.675334 2.508070 4.742733 16 H 4.828523 4.566946 3.398919 3.732745 5.517506 17 N 6.558868 5.837849 4.489150 4.190422 6.508576 18 H 7.169517 6.569247 5.276298 5.081943 7.284631 19 H 6.847039 6.153583 4.770775 4.482802 6.855055 20 H 6.862856 5.967480 4.634395 4.110282 6.488893 21 C 5.722934 5.474877 4.411740 4.656705 6.349409 22 O 6.987501 6.684964 5.566262 5.673994 7.516688 23 O 5.114891 5.155489 4.335474 4.846694 6.101720 24 H 4.925896 4.195280 3.028032 2.882893 4.830635 11 12 13 14 15 11 O 0.000000 12 H 0.971202 0.000000 13 H 2.692272 2.302055 0.000000 14 H 4.570480 4.553854 2.472172 0.000000 15 H 6.109694 6.632839 5.437297 3.667522 0.000000 16 H 6.180850 6.463017 4.744166 2.468080 1.762092 17 N 7.893225 8.376686 6.999992 4.917564 2.580754 18 H 8.492380 8.906023 7.399550 5.240246 3.523864 19 H 8.205296 8.666337 7.198569 4.997896 2.391769 20 H 8.153848 8.730721 7.575169 5.668782 2.920278 21 C 6.991986 7.250971 5.591875 3.543154 3.519972 22 O 8.253306 8.511752 6.820517 4.702045 4.323961 23 O 6.300690 6.428739 4.666568 2.817401 4.044684 24 H 6.176313 6.705639 5.635506 4.079157 2.621088 16 17 18 19 20 16 H 0.000000 17 N 2.914955 0.000000 18 H 3.440501 1.064922 0.000000 19 H 2.682628 1.023450 1.699100 0.000000 20 H 3.713003 1.021929 1.733606 1.656370 0.000000 21 C 2.742728 2.438260 2.158745 3.024213 3.244739 22 O 3.614464 2.491661 1.692988 3.062445 3.261622 23 O 2.992845 3.588776 3.399028 4.096620 4.369757 24 H 3.055649 2.100477 2.584027 2.910744 2.267901 21 22 23 24 21 C 0.000000 22 O 1.270085 0.000000 23 O 1.241425 2.267988 0.000000 24 H 2.182608 2.972235 2.823821 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.984861 -0.546068 -0.205474 2 6 0 0.951607 -0.785283 0.912932 3 6 0 -0.476496 -0.456361 0.523775 4 6 0 -1.079215 0.753827 0.885304 5 6 0 -2.402720 1.034905 0.545897 6 6 0 -3.151278 0.098302 -0.175690 7 6 0 -2.565844 -1.116231 -0.550408 8 6 0 -1.244947 -1.383055 -0.196330 9 1 0 -0.806733 -2.337171 -0.482024 10 1 0 -3.154683 -1.840630 -1.105182 11 8 0 -4.453948 0.311071 -0.538170 12 1 0 -4.737305 1.181843 -0.214597 13 1 0 -2.853501 1.980197 0.840567 14 1 0 -0.502235 1.494423 1.429808 15 1 0 0.993865 -1.845708 1.193305 16 1 0 1.244434 -0.209878 1.798486 17 7 0 3.239200 -1.366016 0.014890 18 1 0 3.979277 -0.645072 -0.243151 19 1 0 3.368135 -1.637445 0.993230 20 1 0 3.300796 -2.208594 -0.560094 21 6 0 2.508020 0.930917 -0.351977 22 8 0 3.768788 1.018242 -0.478289 23 8 0 1.656821 1.834565 -0.347979 24 1 0 1.576326 -0.866600 -1.167244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263921 0.3852338 0.3449166 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.1588908433 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.36D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007660 0.000370 0.003008 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10784448. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 5.45D-15 for 1443 1370. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 650. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-07 for 1395 1391. Iteration 2 A*A^-1 deviation from unit magnitude is 9.66D-15 for 148. Iteration 2 A*A^-1 deviation from orthogonality is 6.67D-15 for 798 730. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 588. Iteration 2 A^-1*A deviation from orthogonality is 6.52D-16 for 1831 175. Error on total polarization charges = 0.00605 SCF Done: E(RB3LYP) = -630.014816756 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000036668 0.000028071 -0.000026604 2 6 0.000005239 -0.000043462 0.000038757 3 6 -0.000065588 -0.000016411 -0.000022055 4 6 -0.000046558 -0.000015431 0.000025440 5 6 0.000022709 -0.000029174 0.000003352 6 6 0.000034179 -0.000012725 0.000020983 7 6 -0.000009500 0.000028410 -0.000005062 8 6 0.000022969 0.000020078 0.000005096 9 1 0.000000704 0.000002997 0.000006677 10 1 0.000002210 -0.000003000 0.000004813 11 8 -0.000001741 -0.000006439 -0.000010548 12 1 0.000006845 -0.000006883 -0.000000271 13 1 0.000000121 -0.000003473 -0.000007157 14 1 -0.000027434 -0.000000228 -0.000006179 15 1 0.000002859 -0.000005428 0.000018605 16 1 0.000010480 0.000019561 -0.000010155 17 7 0.000006360 -0.000081727 -0.000037090 18 1 -0.000007766 0.000035228 0.000008872 19 1 -0.000028147 0.000003903 0.000028528 20 1 0.000017429 0.000049333 -0.000023360 21 6 -0.000037906 -0.000014234 -0.000008688 22 8 0.000004030 0.000025316 0.000017199 23 8 0.000080835 0.000015565 -0.000028921 24 1 -0.000028998 0.000010154 0.000007768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081727 RMS 0.000025614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000081882 RMS 0.000023281 Search for a local minimum. Step number 17 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= 1.40D-06 DEPred=-2.91D-05 R=-4.83D-02 Trust test=-4.83D-02 RLast= 2.39D-01 DXMaxT set to 5.05D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00003 0.00103 0.00518 0.00909 0.01929 Eigenvalues --- 0.02208 0.02719 0.02766 0.02814 0.02836 Eigenvalues --- 0.02838 0.02846 0.02850 0.02916 0.03869 Eigenvalues --- 0.04107 0.04743 0.05185 0.05381 0.06037 Eigenvalues --- 0.06608 0.09338 0.09657 0.12969 0.14842 Eigenvalues --- 0.15882 0.15951 0.15987 0.16007 0.16020 Eigenvalues --- 0.16453 0.16662 0.17804 0.19636 0.21971 Eigenvalues --- 0.22479 0.22810 0.23823 0.24726 0.25078 Eigenvalues --- 0.26379 0.27489 0.28829 0.30160 0.31079 Eigenvalues --- 0.31981 0.32088 0.32243 0.32582 0.33155 Eigenvalues --- 0.33260 0.33303 0.33339 0.36982 0.46132 Eigenvalues --- 0.50341 0.50644 0.52786 0.53205 0.53871 Eigenvalues --- 0.55969 0.56202 0.56615 0.56787 0.70183 Eigenvalues --- 0.95807 Eigenvalue 1 is 2.70D-05 Eigenvector: D24 D20 D18 D23 D19 1 -0.21179 -0.21127 0.20483 -0.20348 -0.20296 D17 D12 D11 D22 D15 1 0.19841 0.19825 0.19183 -0.18993 0.18743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.45790541D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42897 1.33321 -3.54442 3.19362 -0.41138 Iteration 1 RMS(Cart)= 0.00602257 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91267 0.00005 -0.00012 0.00033 0.00021 2.91288 R2 2.86232 0.00002 -0.00027 0.00022 -0.00004 2.86228 R3 2.97393 0.00000 -0.00002 0.00002 0.00000 2.97393 R4 2.06547 -0.00002 -0.00007 0.00006 -0.00001 2.06545 R5 2.86536 -0.00005 0.00032 -0.00029 0.00003 2.86538 R6 2.07431 0.00000 -0.00001 -0.00008 -0.00009 2.07422 R7 2.07099 -0.00003 -0.00010 0.00007 -0.00003 2.07096 R8 2.64462 0.00000 0.00002 0.00011 0.00014 2.64476 R9 2.65090 0.00004 -0.00002 0.00006 0.00004 2.65093 R10 2.63606 0.00004 0.00000 0.00000 0.00000 2.63606 R11 2.05092 0.00001 -0.00004 -0.00008 -0.00011 2.05080 R12 2.64444 0.00003 -0.00003 0.00013 0.00010 2.64453 R13 2.05591 0.00000 0.00002 -0.00004 -0.00002 2.05589 R14 2.64443 0.00004 -0.00004 0.00003 -0.00001 2.64442 R15 2.58666 0.00000 0.00006 -0.00006 0.00000 2.58665 R16 2.63299 0.00001 0.00002 0.00006 0.00008 2.63307 R17 2.05212 0.00000 0.00003 -0.00005 -0.00003 2.05210 R18 2.05624 0.00000 0.00005 -0.00009 -0.00004 2.05620 R19 1.83531 0.00000 0.00000 0.00000 0.00000 1.83531 R20 2.01241 -0.00002 -0.00018 -0.00009 -0.00027 2.01214 R21 1.93404 0.00004 0.00008 0.00002 0.00010 1.93414 R22 1.93117 0.00005 0.00015 0.00001 0.00016 1.93132 R23 2.40011 -0.00002 -0.00005 0.00000 -0.00005 2.40006 R24 2.34595 0.00004 -0.00022 0.00022 0.00000 2.34595 A1 1.94504 -0.00001 0.00059 -0.00036 0.00023 1.94527 A2 2.02201 0.00001 0.00053 -0.00045 0.00008 2.02210 A3 1.92028 0.00001 -0.00020 0.00030 0.00010 1.92038 A4 1.81966 0.00001 -0.00001 -0.00013 -0.00014 1.81952 A5 1.85334 -0.00001 -0.00067 0.00030 -0.00037 1.85297 A6 1.89396 -0.00002 -0.00035 0.00039 0.00004 1.89400 A7 1.99488 -0.00003 -0.00026 0.00055 0.00029 1.99517 A8 1.88543 -0.00001 0.00042 -0.00034 0.00008 1.88550 A9 1.90257 0.00003 -0.00021 0.00006 -0.00015 1.90242 A10 1.88744 0.00003 -0.00007 -0.00014 -0.00021 1.88723 A11 1.92319 -0.00002 0.00012 -0.00011 0.00001 1.92320 A12 1.86559 -0.00001 0.00003 -0.00006 -0.00003 1.86556 A13 2.12576 -0.00008 0.00010 -0.00003 0.00007 2.12583 A14 2.09947 0.00008 -0.00019 0.00015 -0.00004 2.09943 A15 2.05776 0.00001 0.00009 -0.00012 -0.00003 2.05772 A16 2.11766 0.00000 -0.00012 0.00011 -0.00002 2.11764 A17 2.08373 -0.00003 -0.00015 -0.00002 -0.00017 2.08356 A18 2.08171 0.00002 0.00027 -0.00008 0.00018 2.08190 A19 2.09224 0.00000 0.00008 -0.00005 0.00003 2.09226 A20 2.09705 0.00000 -0.00001 0.00002 0.00000 2.09706 A21 2.09389 0.00000 -0.00006 0.00003 -0.00003 2.09386 A22 2.08885 0.00000 0.00000 0.00000 0.00000 2.08884 A23 2.14313 0.00001 -0.00001 0.00001 0.00000 2.14313 A24 2.05121 0.00000 0.00001 -0.00001 0.00000 2.05121 A25 2.08837 0.00000 -0.00001 -0.00001 -0.00002 2.08835 A26 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A27 2.11313 0.00000 0.00001 0.00001 0.00001 2.11314 A28 2.12148 -0.00001 -0.00004 0.00008 0.00004 2.12152 A29 2.08681 0.00001 -0.00003 0.00003 0.00000 2.08681 A30 2.07487 0.00000 0.00006 -0.00011 -0.00004 2.07482 A31 1.90583 0.00001 0.00005 0.00000 0.00004 1.90588 A32 1.74546 0.00003 0.00001 0.00023 0.00024 1.74570 A33 1.96814 0.00000 -0.00062 0.00031 -0.00031 1.96783 A34 1.99807 -0.00002 0.00064 -0.00051 0.00013 1.99819 A35 1.90035 -0.00001 -0.00046 0.00013 -0.00034 1.90001 A36 1.96054 -0.00001 0.00035 -0.00018 0.00017 1.96071 A37 1.88766 0.00001 0.00004 0.00005 0.00009 1.88775 A38 1.98644 -0.00001 -0.00034 0.00039 0.00005 1.98649 A39 2.04308 -0.00001 0.00015 -0.00010 0.00006 2.04314 A40 2.25352 0.00003 0.00017 -0.00028 -0.00011 2.25341 D1 -2.75060 -0.00003 0.00400 -0.00092 0.00308 -2.74751 D2 -0.64902 -0.00001 0.00405 -0.00099 0.00306 -0.64596 D3 1.37213 -0.00001 0.00420 -0.00122 0.00298 1.37512 D4 1.45616 -0.00005 0.00318 -0.00016 0.00303 1.45919 D5 -2.72544 -0.00003 0.00323 -0.00023 0.00300 -2.72244 D6 -0.70429 -0.00003 0.00338 -0.00045 0.00293 -0.70136 D7 -0.69962 -0.00004 0.00341 -0.00059 0.00283 -0.69679 D8 1.40196 -0.00002 0.00346 -0.00066 0.00280 1.40476 D9 -2.86007 -0.00002 0.00361 -0.00088 0.00273 -2.85734 D10 -2.41192 0.00000 -0.00649 0.00473 -0.00176 -2.41368 D11 -0.39614 0.00000 -0.00726 0.00512 -0.00214 -0.39828 D12 1.77191 0.00000 -0.00720 0.00504 -0.00217 1.76975 D13 -0.21847 0.00001 -0.00550 0.00388 -0.00161 -0.22009 D14 1.79731 0.00002 -0.00627 0.00428 -0.00199 1.79532 D15 -2.31783 0.00001 -0.00621 0.00419 -0.00202 -2.31985 D16 1.78023 -0.00001 -0.00616 0.00438 -0.00178 1.77845 D17 -2.48717 0.00000 -0.00693 0.00477 -0.00216 -2.48933 D18 -0.31912 0.00000 -0.00688 0.00469 -0.00219 -0.32131 D19 2.33926 -0.00001 0.00795 -0.00601 0.00194 2.34120 D20 -0.81889 -0.00005 0.00698 -0.00482 0.00216 -0.81672 D21 0.19532 -0.00001 0.00689 -0.00518 0.00170 0.19702 D22 -2.96283 -0.00005 0.00591 -0.00399 0.00192 -2.96091 D23 -1.77446 0.00000 0.00779 -0.00562 0.00217 -1.77228 D24 1.35059 -0.00004 0.00682 -0.00443 0.00239 1.35297 D25 -1.73305 -0.00003 0.00647 0.00156 0.00804 -1.72501 D26 1.43021 -0.00004 0.00615 0.00191 0.00805 1.43826 D27 2.44968 -0.00002 0.00616 0.00175 0.00790 2.45758 D28 -0.67025 -0.00004 0.00583 0.00209 0.00792 -0.66233 D29 0.41630 -0.00002 0.00609 0.00196 0.00805 0.42435 D30 -2.70363 -0.00003 0.00576 0.00230 0.00807 -2.69556 D31 -3.11816 -0.00003 -0.00006 0.00026 0.00020 -3.11796 D32 0.03713 -0.00002 0.00044 0.00029 0.00073 0.03787 D33 0.00227 -0.00002 0.00026 -0.00007 0.00019 0.00245 D34 -3.12562 -0.00001 0.00076 -0.00004 0.00072 -3.12491 D35 3.12484 0.00003 0.00011 -0.00036 -0.00026 3.12459 D36 -0.00935 0.00001 0.00003 -0.00007 -0.00004 -0.00940 D37 0.00408 0.00002 -0.00021 -0.00003 -0.00024 0.00384 D38 -3.13012 0.00000 -0.00029 0.00026 -0.00003 -3.13015 D39 -0.00506 0.00000 -0.00002 0.00007 0.00005 -0.00501 D40 3.13692 0.00001 0.00012 -0.00016 -0.00004 3.13688 D41 3.12285 0.00000 -0.00052 0.00004 -0.00048 3.12236 D42 -0.01836 0.00000 -0.00039 -0.00018 -0.00057 -0.01893 D43 0.00153 0.00001 -0.00028 0.00005 -0.00023 0.00130 D44 3.13976 0.00001 -0.00018 -0.00001 -0.00019 3.13957 D45 -3.14044 0.00000 -0.00042 0.00027 -0.00015 -3.14059 D46 -0.00222 0.00001 -0.00031 0.00021 -0.00010 -0.00232 D47 0.00465 -0.00001 0.00033 -0.00015 0.00018 0.00483 D48 3.13536 0.00000 0.00018 -0.00010 0.00008 3.13545 D49 -3.13375 -0.00001 0.00023 -0.00009 0.00014 -3.13361 D50 -0.00303 0.00000 0.00008 -0.00004 0.00004 -0.00299 D51 -0.00256 0.00000 -0.00015 -0.00032 -0.00047 -0.00303 D52 3.13573 0.00000 -0.00005 -0.00038 -0.00043 3.13530 D53 -0.00756 -0.00001 -0.00008 0.00014 0.00006 -0.00750 D54 3.12669 0.00001 -0.00001 -0.00014 -0.00015 3.12654 D55 -3.13807 -0.00001 0.00007 0.00009 0.00016 -3.13791 D56 -0.00383 0.00000 0.00015 -0.00020 -0.00005 -0.00388 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.020834 0.001800 NO RMS Displacement 0.006023 0.001200 NO Predicted change in Energy=-2.957940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024595 -0.054603 0.007621 2 6 0 -0.000264 0.037639 1.546098 3 6 0 1.390578 0.031859 2.149982 4 6 0 1.958880 -1.131292 2.681810 5 6 0 3.228215 -1.119442 3.260186 6 6 0 3.960377 0.072121 3.310286 7 6 0 3.411852 1.245282 2.780156 8 6 0 2.139543 1.216335 2.212845 9 1 0 1.719476 2.138802 1.817186 10 1 0 3.983463 2.167358 2.827773 11 8 0 5.208968 0.152227 3.865453 12 1 0 5.467349 -0.722901 4.198061 13 1 0 3.649767 -2.034041 3.671761 14 1 0 1.406971 -2.064377 2.631904 15 1 0 -0.495613 0.972543 1.838290 16 1 0 -0.596699 -0.782210 1.962171 17 7 0 -1.317801 0.492906 -0.559848 18 1 0 -1.513831 -0.235963 -1.310901 19 1 0 -2.083617 0.482655 0.119107 20 1 0 -1.245537 1.437104 -0.944267 21 6 0 0.079525 -1.504755 -0.594758 22 8 0 -0.757635 -1.736583 -1.521293 23 8 0 0.957478 -2.248352 -0.128503 24 1 0 0.776541 0.555915 -0.416734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541432 0.000000 3 C 2.569028 1.516295 0.000000 4 C 3.499246 2.548429 1.399546 0.000000 5 C 4.721635 3.834059 2.436177 1.394944 0.000000 6 C 5.177225 4.335923 2.819893 2.418507 1.399426 7 C 4.602807 3.824113 2.440300 2.787276 2.419932 8 C 3.340927 2.532321 1.402812 2.400816 2.781723 9 H 3.335767 2.728715 2.158271 3.390929 3.869714 10 H 5.380976 4.695581 3.426779 3.873156 3.400064 11 O 6.505062 5.703389 4.187772 3.689377 2.430406 12 H 6.940307 6.124224 4.624322 3.843846 2.459792 13 H 5.553831 4.704575 3.418727 2.157326 1.087931 14 H 3.602143 2.752772 2.150982 1.085238 2.145826 15 H 2.151334 1.097630 2.130669 3.340985 4.501675 16 H 2.162633 1.095903 2.155749 2.677821 4.053213 17 N 1.514651 2.525505 3.858893 4.887024 6.152933 18 H 1.997302 3.244716 4.526040 5.366850 6.645477 19 H 2.130879 2.564118 4.049407 5.051144 6.375629 20 H 2.149879 3.116267 4.300952 5.478447 6.650398 21 C 1.573735 2.639812 3.407880 3.795701 4.992325 22 O 2.388300 3.623583 4.606568 5.041022 6.255430 23 O 2.407391 2.991206 3.252451 3.185669 4.232481 24 H 1.092991 2.173648 2.690671 3.720964 4.726232 6 7 8 9 10 6 C 0.000000 7 C 1.399366 0.000000 8 C 2.414341 1.393360 0.000000 9 H 3.394430 2.142387 1.088093 0.000000 10 H 2.150202 1.085924 2.163938 2.479463 0.000000 11 O 1.368797 2.366910 3.644834 4.507597 2.576702 12 H 1.921241 3.179507 4.333129 5.282467 3.526075 13 H 2.159413 3.406689 3.869646 4.957629 4.298305 14 H 3.397751 3.872386 3.387527 4.292800 4.958252 15 H 4.778429 4.028620 2.672783 2.503443 4.740125 16 H 4.828482 4.565995 3.397652 3.730684 5.516077 17 N 6.558518 5.838777 4.490479 4.193366 6.510236 18 H 7.170581 6.572153 5.279497 5.087113 7.288677 19 H 6.847045 6.153289 4.770440 4.482166 6.854528 20 H 6.860462 5.966523 4.634097 4.112093 6.488759 21 C 5.726860 5.482441 4.419348 4.667165 6.359156 22 O 6.991080 6.691682 5.572894 5.683320 7.525499 23 O 5.121256 5.166211 4.345485 4.859369 6.115117 24 H 4.925601 4.200024 3.034570 2.895697 4.838174 11 12 13 14 15 11 O 0.000000 12 H 0.971204 0.000000 13 H 2.692284 2.302105 0.000000 14 H 4.570575 4.554018 2.472318 0.000000 15 H 6.109382 6.633247 5.439241 3.670494 0.000000 16 H 6.180730 6.463389 4.745762 2.471272 1.762023 17 N 7.892912 8.375807 6.997764 4.914403 2.580137 18 H 8.493607 8.906326 7.397483 5.236401 3.523444 19 H 8.205248 8.666505 7.199084 4.998572 2.391095 20 H 8.151377 8.727656 7.571034 5.664376 2.919045 21 C 6.996446 7.253348 5.588377 3.533644 3.519590 22 O 8.257420 8.514047 6.817733 4.694892 4.323750 23 O 6.307902 6.433125 4.662226 2.802809 4.043997 24 H 6.176286 6.703386 5.628419 4.069099 2.622420 16 17 18 19 20 16 H 0.000000 17 N 2.916588 0.000000 18 H 3.442749 1.064781 0.000000 19 H 2.684715 1.023503 1.698821 0.000000 20 H 3.713991 1.022013 1.733654 1.656537 0.000000 21 C 2.741758 2.438111 2.159045 3.023010 3.245378 22 O 3.615419 2.491742 1.693504 3.061725 3.262406 23 O 2.989308 3.588517 3.399286 4.094872 4.370507 24 H 3.055415 2.100172 2.583100 2.910841 2.267947 21 22 23 24 21 C 0.000000 22 O 1.270058 0.000000 23 O 1.241424 2.267904 0.000000 24 H 2.182633 2.971412 2.824842 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.984355 -0.545590 -0.206689 2 6 0 0.950675 -0.785608 0.911304 3 6 0 -0.477398 -0.456120 0.522467 4 6 0 -1.076940 0.757793 0.877002 5 6 0 -2.400504 1.039330 0.538205 6 6 0 -3.152440 0.099416 -0.175621 7 6 0 -2.570193 -1.118740 -0.543465 8 6 0 -1.249121 -1.385915 -0.190139 9 1 0 -0.813467 -2.342824 -0.470276 10 1 0 -3.161581 -1.845594 -1.092257 11 8 0 -4.455418 0.312395 -0.536860 12 1 0 -4.736537 1.185691 -0.218170 13 1 0 -2.848782 1.987496 0.827379 14 1 0 -0.497120 1.500870 1.414950 15 1 0 0.992535 -1.846246 1.190745 16 1 0 1.243583 -0.211110 1.797397 17 7 0 3.236834 -1.369132 0.010663 18 1 0 3.978518 -0.649959 -0.247122 19 1 0 3.366302 -1.642043 0.988577 20 1 0 3.295416 -2.211231 -0.565487 21 6 0 2.511139 0.930511 -0.349052 22 8 0 3.771843 1.015004 -0.477641 23 8 0 1.662430 1.836459 -0.339889 24 1 0 1.575023 -0.862453 -1.169328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9270719 0.3851261 0.3445261 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.0929178712 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.36D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000391 -0.000037 0.000386 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10807212. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1077. Iteration 1 A*A^-1 deviation from orthogonality is 7.42D-15 for 956 368. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 4.62D-12 for 1887 1882. Error on total polarization charges = 0.00605 SCF Done: E(RB3LYP) = -630.014815274 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000055016 0.000045103 -0.000035500 2 6 -0.000015669 -0.000047019 0.000003052 3 6 -0.000021870 -0.000012217 -0.000011139 4 6 -0.000043975 0.000005593 0.000043447 5 6 0.000020261 0.000008458 -0.000004599 6 6 0.000021532 -0.000024523 0.000014048 7 6 -0.000026733 -0.000001534 -0.000008928 8 6 0.000030158 0.000001805 0.000019117 9 1 -0.000002786 0.000010864 0.000002270 10 1 0.000006417 0.000006104 0.000003457 11 8 -0.000002451 -0.000004961 -0.000011214 12 1 0.000002744 -0.000007185 -0.000004279 13 1 0.000004404 -0.000009063 -0.000004928 14 1 -0.000035908 -0.000001885 -0.000005698 15 1 -0.000001132 0.000005906 0.000019892 16 1 0.000003824 0.000013481 -0.000005243 17 7 -0.000047826 -0.000017413 0.000028503 18 1 -0.000001511 0.000023469 -0.000024197 19 1 -0.000010098 0.000026886 -0.000003871 20 1 0.000008390 -0.000022007 0.000007902 21 6 -0.000081526 -0.000022838 -0.000013681 22 8 0.000012587 0.000037200 0.000014319 23 8 0.000127862 -0.000016159 -0.000035815 24 1 -0.000001709 0.000001935 0.000013086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127862 RMS 0.000027122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000090969 RMS 0.000027118 Search for a local minimum. Step number 18 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= 1.48D-06 DEPred=-2.96D-06 R=-5.01D-01 Trust test=-5.01D-01 RLast= 2.30D-02 DXMaxT set to 2.52D-01 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00021 0.00097 0.00159 0.00962 0.01852 Eigenvalues --- 0.02207 0.02713 0.02758 0.02795 0.02836 Eigenvalues --- 0.02838 0.02845 0.02850 0.02880 0.03838 Eigenvalues --- 0.04265 0.04605 0.05151 0.05335 0.05702 Eigenvalues --- 0.06657 0.07545 0.09612 0.12984 0.14552 Eigenvalues --- 0.15658 0.15814 0.15974 0.16005 0.16013 Eigenvalues --- 0.16021 0.16853 0.18662 0.19619 0.21962 Eigenvalues --- 0.22390 0.22698 0.23813 0.24603 0.25024 Eigenvalues --- 0.26205 0.27520 0.27802 0.29913 0.31169 Eigenvalues --- 0.31978 0.32008 0.32116 0.32272 0.32843 Eigenvalues --- 0.33235 0.33291 0.33360 0.33733 0.44264 Eigenvalues --- 0.50332 0.50632 0.52769 0.53192 0.53881 Eigenvalues --- 0.55296 0.55957 0.56414 0.56649 0.64612 Eigenvalues --- 0.95919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.02226137D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27010 -0.78750 1.78244 -4.19532 2.93028 Iteration 1 RMS(Cart)= 0.00861347 RMS(Int)= 0.00001906 Iteration 2 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91288 0.00003 0.00000 0.00014 0.00014 2.91303 R2 2.86228 0.00004 -0.00010 -0.00006 -0.00016 2.86212 R3 2.97393 0.00003 -0.00017 0.00034 0.00017 2.97410 R4 2.06545 -0.00001 -0.00002 -0.00001 -0.00003 2.06542 R5 2.86538 -0.00003 0.00022 -0.00025 -0.00003 2.86535 R6 2.07422 0.00001 -0.00011 0.00001 -0.00010 2.07412 R7 2.07096 -0.00002 -0.00011 0.00010 -0.00001 2.07095 R8 2.64476 -0.00002 0.00008 0.00010 0.00017 2.64493 R9 2.65093 0.00002 0.00000 0.00006 0.00006 2.65099 R10 2.63606 0.00002 -0.00002 -0.00002 -0.00004 2.63602 R11 2.05080 0.00002 -0.00011 -0.00008 -0.00019 2.05062 R12 2.64453 0.00000 0.00002 0.00008 0.00011 2.64464 R13 2.05589 0.00000 -0.00001 -0.00005 -0.00005 2.05584 R14 2.64442 0.00002 -0.00005 0.00002 -0.00003 2.64439 R15 2.58665 -0.00001 0.00005 -0.00009 -0.00004 2.58661 R16 2.63307 -0.00001 0.00003 0.00002 0.00004 2.63311 R17 2.05210 0.00001 -0.00001 -0.00005 -0.00006 2.05204 R18 2.05620 0.00001 -0.00001 -0.00008 -0.00008 2.05612 R19 1.83531 0.00000 0.00000 0.00001 0.00001 1.83532 R20 2.01214 0.00001 -0.00029 -0.00040 -0.00070 2.01144 R21 1.93414 0.00000 0.00014 -0.00020 -0.00006 1.93408 R22 1.93132 -0.00003 0.00006 0.00011 0.00017 1.93149 R23 2.40006 -0.00003 -0.00017 0.00007 -0.00011 2.39995 R24 2.34595 0.00009 -0.00025 0.00014 -0.00011 2.34584 A1 1.94527 -0.00006 0.00076 -0.00055 0.00022 1.94548 A2 2.02210 0.00005 0.00049 -0.00004 0.00045 2.02254 A3 1.92038 0.00001 -0.00004 0.00032 0.00029 1.92067 A4 1.81952 0.00002 -0.00009 0.00014 0.00005 1.81957 A5 1.85297 0.00002 -0.00075 -0.00025 -0.00100 1.85197 A6 1.89400 -0.00004 -0.00050 0.00035 -0.00015 1.89385 A7 1.99517 -0.00002 0.00000 0.00065 0.00065 1.99582 A8 1.88550 -0.00002 0.00041 -0.00053 -0.00012 1.88539 A9 1.90242 0.00004 -0.00024 -0.00024 -0.00047 1.90194 A10 1.88723 0.00003 -0.00015 0.00004 -0.00011 1.88712 A11 1.92320 -0.00003 -0.00001 0.00001 0.00000 1.92320 A12 1.86556 -0.00001 0.00000 0.00001 0.00001 1.86558 A13 2.12583 -0.00008 0.00011 -0.00006 0.00005 2.12588 A14 2.09943 0.00007 -0.00017 0.00025 0.00008 2.09951 A15 2.05772 0.00001 0.00007 -0.00020 -0.00013 2.05760 A16 2.11764 0.00000 -0.00013 0.00017 0.00004 2.11768 A17 2.08356 -0.00003 -0.00011 -0.00026 -0.00036 2.08320 A18 2.08190 0.00003 0.00023 0.00008 0.00031 2.08221 A19 2.09226 0.00000 0.00009 -0.00006 0.00003 2.09230 A20 2.09706 0.00000 -0.00004 0.00005 0.00000 2.09706 A21 2.09386 0.00000 -0.00005 0.00002 -0.00003 2.09383 A22 2.08884 0.00000 -0.00001 -0.00003 -0.00003 2.08881 A23 2.14313 0.00001 0.00000 0.00000 0.00000 2.14313 A24 2.05121 0.00000 0.00000 0.00003 0.00003 2.05124 A25 2.08835 0.00001 -0.00001 0.00002 0.00000 2.08835 A26 2.08164 0.00000 -0.00001 -0.00002 -0.00003 2.08161 A27 2.11314 0.00000 0.00003 0.00000 0.00003 2.11317 A28 2.12152 -0.00001 -0.00001 0.00010 0.00009 2.12161 A29 2.08681 0.00001 0.00001 0.00004 0.00005 2.08686 A30 2.07482 0.00000 0.00000 -0.00014 -0.00014 2.07468 A31 1.90588 0.00000 0.00005 0.00004 0.00009 1.90596 A32 1.74570 0.00002 0.00088 -0.00104 -0.00016 1.74554 A33 1.96783 0.00003 -0.00088 0.00053 -0.00035 1.96748 A34 1.99819 -0.00003 0.00060 -0.00055 0.00004 1.99824 A35 1.90001 0.00000 -0.00090 0.00052 -0.00038 1.89964 A36 1.96071 -0.00001 0.00024 0.00037 0.00061 1.96132 A37 1.88775 -0.00001 0.00002 0.00017 0.00019 1.88795 A38 1.98649 -0.00004 -0.00042 0.00062 0.00020 1.98669 A39 2.04314 0.00002 0.00020 -0.00009 0.00011 2.04326 A40 2.25341 0.00002 0.00020 -0.00050 -0.00030 2.25311 D1 -2.74751 -0.00003 0.00494 0.00026 0.00520 -2.74232 D2 -0.64596 -0.00002 0.00503 0.00035 0.00539 -0.64057 D3 1.37512 -0.00001 0.00514 -0.00004 0.00509 1.38021 D4 1.45919 -0.00004 0.00413 0.00052 0.00464 1.46383 D5 -2.72244 -0.00003 0.00422 0.00062 0.00484 -2.71761 D6 -0.70136 -0.00003 0.00433 0.00022 0.00454 -0.69682 D7 -0.69679 -0.00004 0.00446 -0.00018 0.00427 -0.69252 D8 1.40476 -0.00002 0.00455 -0.00009 0.00446 1.40923 D9 -2.85734 -0.00002 0.00466 -0.00049 0.00417 -2.85318 D10 -2.41368 -0.00003 -0.00910 0.00892 -0.00017 -2.41385 D11 -0.39828 -0.00001 -0.00999 0.00916 -0.00083 -0.39911 D12 1.76975 -0.00001 -0.01021 0.00939 -0.00082 1.76892 D13 -0.22009 0.00001 -0.00811 0.00865 0.00054 -0.21954 D14 1.79532 0.00003 -0.00901 0.00889 -0.00012 1.79520 D15 -2.31985 0.00003 -0.00923 0.00912 -0.00011 -2.31996 D16 1.77845 -0.00002 -0.00902 0.00900 -0.00002 1.77843 D17 -2.48933 0.00000 -0.00991 0.00923 -0.00068 -2.49001 D18 -0.32131 0.00000 -0.01013 0.00946 -0.00067 -0.32198 D19 2.34120 -0.00001 0.01007 -0.01090 -0.00082 2.34038 D20 -0.81672 -0.00008 0.00956 -0.00951 0.00006 -0.81667 D21 0.19702 0.00001 0.00887 -0.01028 -0.00141 0.19561 D22 -2.96091 -0.00005 0.00836 -0.00890 -0.00053 -2.96144 D23 -1.77228 0.00000 0.00998 -0.01021 -0.00024 -1.77252 D24 1.35297 -0.00006 0.00947 -0.00882 0.00064 1.35362 D25 -1.72501 -0.00005 0.00919 0.00191 0.01110 -1.71391 D26 1.43826 -0.00006 0.00897 0.00229 0.01127 1.44953 D27 2.45758 -0.00003 0.00877 0.00213 0.01091 2.46849 D28 -0.66233 -0.00004 0.00856 0.00252 0.01108 -0.65126 D29 0.42435 -0.00002 0.00887 0.00209 0.01095 0.43530 D30 -2.69556 -0.00003 0.00865 0.00247 0.01112 -2.68444 D31 -3.11796 -0.00003 0.00010 0.00004 0.00014 -3.11782 D32 0.03787 -0.00002 0.00078 0.00046 0.00124 0.03910 D33 0.00245 -0.00002 0.00030 -0.00033 -0.00003 0.00243 D34 -3.12491 -0.00001 0.00099 0.00008 0.00107 -3.12383 D35 3.12459 0.00003 -0.00013 -0.00015 -0.00028 3.12430 D36 -0.00940 0.00001 0.00003 0.00002 0.00005 -0.00935 D37 0.00384 0.00002 -0.00034 0.00022 -0.00012 0.00372 D38 -3.13015 0.00000 -0.00017 0.00039 0.00022 -3.12993 D39 -0.00501 0.00000 0.00006 0.00014 0.00019 -0.00482 D40 3.13688 0.00001 0.00007 -0.00001 0.00007 3.13695 D41 3.12236 -0.00001 -0.00063 -0.00028 -0.00091 3.12145 D42 -0.01893 0.00000 -0.00062 -0.00042 -0.00104 -0.01997 D43 0.00130 0.00001 -0.00039 0.00018 -0.00021 0.00109 D44 3.13957 0.00001 -0.00029 0.00024 -0.00006 3.13951 D45 -3.14059 0.00000 -0.00040 0.00032 -0.00009 -3.14068 D46 -0.00232 0.00001 -0.00031 0.00038 0.00007 -0.00226 D47 0.00483 -0.00001 0.00035 -0.00029 0.00006 0.00489 D48 3.13545 0.00000 0.00018 -0.00013 0.00006 3.13550 D49 -3.13361 -0.00001 0.00026 -0.00034 -0.00008 -3.13369 D50 -0.00299 0.00000 0.00009 -0.00018 -0.00009 -0.00308 D51 -0.00303 0.00000 -0.00033 -0.00051 -0.00084 -0.00388 D52 3.13530 0.00001 -0.00023 -0.00046 -0.00069 3.13461 D53 -0.00750 -0.00001 0.00002 0.00009 0.00010 -0.00739 D54 3.12654 0.00001 -0.00015 -0.00008 -0.00023 3.12631 D55 -3.13791 -0.00002 0.00019 -0.00008 0.00011 -3.13780 D56 -0.00388 0.00000 0.00002 -0.00025 -0.00022 -0.00410 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.026999 0.001800 NO RMS Displacement 0.008614 0.001200 NO Predicted change in Energy=-4.526969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024199 -0.059279 0.006940 2 6 0 0.000779 0.039288 1.545090 3 6 0 1.391394 0.033649 2.149460 4 6 0 1.962748 -1.131181 2.674545 5 6 0 3.231747 -1.119326 3.253605 6 6 0 3.960544 0.074011 3.311538 7 6 0 3.409032 1.248827 2.788256 8 6 0 2.137131 1.219763 2.219977 9 1 0 1.714756 2.143525 1.829958 10 1 0 3.978012 2.172162 2.841884 11 8 0 5.208586 0.154178 3.867872 12 1 0 5.469020 -0.722085 4.195875 13 1 0 3.655655 -2.035225 3.659760 14 1 0 1.413677 -2.065423 2.617617 15 1 0 -0.493020 0.976144 1.833436 16 1 0 -0.597146 -0.777893 1.964252 17 7 0 -1.313405 0.494685 -0.563138 18 1 0 -1.514025 -0.235772 -1.310905 19 1 0 -2.079368 0.491796 0.115673 20 1 0 -1.234747 1.437072 -0.950966 21 6 0 0.070617 -1.512404 -0.590017 22 8 0 -0.768576 -1.742897 -1.514966 23 8 0 0.943713 -2.259922 -0.121073 24 1 0 0.780465 0.544534 -0.420287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541508 0.000000 3 C 2.569617 1.516280 0.000000 4 C 3.494717 2.548526 1.399639 0.000000 5 C 4.718657 3.834131 2.436265 1.394923 0.000000 6 C 5.178446 4.336044 2.820033 2.418561 1.399483 7 C 4.608029 3.824217 2.440406 2.787312 2.419944 8 C 3.347361 2.532389 1.402842 2.400829 2.781709 9 H 3.346596 2.728861 2.158292 3.390948 3.869655 10 H 5.388314 4.695658 3.426848 3.873160 3.400047 11 O 6.506488 5.703487 4.187890 3.689396 2.430437 12 H 6.939881 6.124378 4.624498 3.843924 2.459891 13 H 5.548764 4.704631 3.418790 2.157285 1.087902 14 H 3.592734 2.752526 2.150760 1.085139 2.145917 15 H 2.151274 1.097579 2.130536 3.343513 4.503528 16 H 2.162347 1.095899 2.155735 2.679998 4.054557 17 N 1.514568 2.525687 3.858326 4.884589 6.150689 18 H 1.996859 3.244534 4.526386 5.364095 6.643627 19 H 2.130546 2.564178 4.048750 5.051790 6.375757 20 H 2.149901 3.116187 4.298703 5.473959 6.645536 21 C 1.573824 2.640323 3.411666 3.792473 4.992062 22 O 2.388486 3.623814 4.609729 5.038484 6.255454 23 O 2.407503 2.991921 3.258252 3.182447 4.233735 24 H 1.092975 2.173912 2.690323 3.712654 4.719608 6 7 8 9 10 6 C 0.000000 7 C 1.399351 0.000000 8 C 2.414350 1.393383 0.000000 9 H 3.394338 2.142286 1.088050 0.000000 10 H 2.150144 1.085892 2.163949 2.479343 0.000000 11 O 1.368774 2.366901 3.644840 4.507487 2.576669 12 H 1.921281 3.179534 4.333178 5.282403 3.526055 13 H 2.159420 3.406662 3.869605 4.957542 4.298249 14 H 3.397828 3.872313 3.387322 4.292586 4.958149 15 H 4.778374 4.026418 2.669543 2.497412 4.736829 16 H 4.828401 4.564651 3.395924 3.727950 5.514085 17 N 6.557791 5.839690 4.491956 4.197063 6.512081 18 H 7.171739 6.575990 5.283621 5.094222 7.294263 19 H 6.846067 6.151286 4.768322 4.479102 6.851839 20 H 6.856961 5.965056 4.633752 4.114873 6.488368 21 C 5.733269 5.493827 4.430720 4.682445 6.373516 22 O 6.997204 6.702279 5.583035 5.697344 7.539226 23 O 5.131406 5.182018 4.360386 4.877640 6.134285 24 H 4.925527 4.207154 3.044252 2.914323 4.849252 11 12 13 14 15 11 O 0.000000 12 H 0.971210 0.000000 13 H 2.692284 2.302184 0.000000 14 H 4.570678 4.554258 2.472537 0.000000 15 H 6.109244 6.634080 5.441995 3.674447 0.000000 16 H 6.180538 6.463872 4.747837 2.475486 1.761987 17 N 7.892158 8.374368 6.994632 4.910024 2.578450 18 H 8.495015 8.906405 7.393994 5.229947 3.521089 19 H 8.204099 8.666009 7.199783 5.000046 2.387844 20 H 8.147610 8.723097 7.565162 5.658304 2.918134 21 C 7.003498 7.257557 5.584482 3.521158 3.519045 22 O 8.264400 8.518414 6.814475 4.684495 4.322141 23 O 6.318916 6.440450 4.658307 2.785519 4.044308 24 H 6.176483 6.700435 5.618600 4.054836 2.624370 16 17 18 19 20 16 H 0.000000 17 N 2.918935 0.000000 18 H 3.444012 1.064411 0.000000 19 H 2.688184 1.023471 1.698262 0.000000 20 H 3.716328 1.022101 1.733770 1.656698 0.000000 21 C 2.740384 2.438164 2.158833 3.022789 3.245561 22 O 3.614634 2.491904 1.693741 3.061211 3.263068 23 O 2.986510 3.588574 3.399023 4.094755 4.370603 24 H 3.054939 2.099329 2.582007 2.910099 2.267007 21 22 23 24 21 C 0.000000 22 O 1.270001 0.000000 23 O 1.241365 2.267639 0.000000 24 H 2.182587 2.971563 2.825093 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.983579 -0.544696 -0.208664 2 6 0 0.949289 -0.785987 0.908596 3 6 0 -0.478808 -0.455803 0.520499 4 6 0 -1.073976 0.763058 0.865666 5 6 0 -2.397620 1.045361 0.527906 6 6 0 -3.154329 0.101126 -0.175205 7 6 0 -2.576586 -1.121961 -0.533609 8 6 0 -1.255257 -1.389703 -0.181587 9 1 0 -0.823330 -2.350441 -0.454117 10 1 0 -3.171596 -1.852030 -1.074095 11 8 0 -4.457666 0.314618 -0.534757 12 1 0 -4.735651 1.191305 -0.222678 13 1 0 -2.842352 1.997395 0.809644 14 1 0 -0.490033 1.509396 1.394360 15 1 0 0.990946 -1.846956 1.186606 16 1 0 1.242451 -0.212724 1.795399 17 7 0 3.232841 -1.374202 0.003893 18 1 0 3.976839 -0.656879 -0.250833 19 1 0 3.361853 -1.651648 0.980556 20 1 0 3.287479 -2.214132 -0.575956 21 6 0 2.516166 0.929979 -0.345063 22 8 0 3.777165 1.010335 -0.472843 23 8 0 1.671191 1.839280 -0.331735 24 1 0 1.573231 -0.855970 -1.172676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9280307 0.3849109 0.3439228 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 767.9757456160 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.36D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000468 -0.000039 0.000591 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10818603. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1815. Iteration 1 A*A^-1 deviation from orthogonality is 1.07D-14 for 1444 911. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1815. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-12 for 1818 1772. Error on total polarization charges = 0.00605 SCF Done: E(RB3LYP) = -630.014812353 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000203466 0.000157328 -0.000199046 2 6 -0.000073081 -0.000096443 -0.000021798 3 6 0.000052949 -0.000001123 0.000025686 4 6 -0.000055573 0.000027794 0.000019614 5 6 0.000022989 0.000057392 -0.000007025 6 6 0.000001628 -0.000051753 0.000000887 7 6 -0.000029239 -0.000043561 -0.000011758 8 6 0.000015880 -0.000012476 0.000029222 9 1 -0.000015284 0.000025079 -0.000016693 10 1 0.000013412 0.000028057 0.000002032 11 8 0.000002583 -0.000000622 -0.000000248 12 1 -0.000004259 -0.000005250 -0.000011504 13 1 0.000014894 -0.000025660 -0.000000697 14 1 -0.000050524 -0.000023657 0.000003196 15 1 0.000011919 0.000008477 0.000041718 16 1 0.000000079 0.000021999 0.000027884 17 7 -0.000081262 0.000058128 0.000220156 18 1 -0.000081405 -0.000053712 -0.000228925 19 1 -0.000059321 0.000068296 -0.000002106 20 1 -0.000013547 -0.000122878 0.000019104 21 6 -0.000245482 -0.000050022 0.000061680 22 8 0.000016487 0.000113365 -0.000033533 23 8 0.000270667 -0.000057467 0.000018458 24 1 0.000082023 -0.000021289 0.000063698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270667 RMS 0.000080103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236258 RMS 0.000054773 Search for a local minimum. Step number 19 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= 2.92D-06 DEPred=-4.53D-06 R=-6.45D-01 Trust test=-6.45D-01 RLast= 3.09D-02 DXMaxT set to 1.26D-01 ITU= -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00011 0.00082 0.00357 0.00878 0.01914 Eigenvalues --- 0.02205 0.02717 0.02768 0.02796 0.02835 Eigenvalues --- 0.02838 0.02845 0.02850 0.02887 0.03835 Eigenvalues --- 0.03981 0.04818 0.05196 0.05371 0.05961 Eigenvalues --- 0.06949 0.08672 0.09662 0.12961 0.14002 Eigenvalues --- 0.15896 0.15957 0.15976 0.16004 0.16013 Eigenvalues --- 0.16124 0.16690 0.17660 0.19948 0.21951 Eigenvalues --- 0.22464 0.22839 0.23815 0.24548 0.24965 Eigenvalues --- 0.26941 0.27639 0.28322 0.30136 0.31123 Eigenvalues --- 0.31994 0.32077 0.32189 0.32840 0.33184 Eigenvalues --- 0.33242 0.33296 0.33384 0.34235 0.45803 Eigenvalues --- 0.50338 0.50634 0.52764 0.53208 0.54007 Eigenvalues --- 0.55901 0.56363 0.56750 0.57200 0.69372 Eigenvalues --- 0.95497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.29333009D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35847 -8.06887 7.87232 0.51284 -0.67476 Iteration 1 RMS(Cart)= 0.05579040 RMS(Int)= 0.00103782 Iteration 2 RMS(Cart)= 0.00164893 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91303 0.00006 -0.00153 0.00093 -0.00060 2.91242 R2 2.86212 0.00017 0.00034 -0.00012 0.00022 2.86234 R3 2.97410 -0.00001 -0.00038 -0.00012 -0.00050 2.97360 R4 2.06542 0.00002 0.00007 -0.00052 -0.00044 2.06498 R5 2.86535 -0.00001 -0.00053 -0.00052 -0.00105 2.86430 R6 2.07412 0.00001 0.00057 -0.00007 0.00049 2.07462 R7 2.07095 -0.00001 0.00044 -0.00017 0.00027 2.07122 R8 2.64493 -0.00005 -0.00102 0.00049 -0.00052 2.64441 R9 2.65099 -0.00001 -0.00043 0.00045 0.00003 2.65101 R10 2.63602 0.00002 -0.00033 0.00048 0.00016 2.63618 R11 2.05062 0.00004 0.00082 0.00002 0.00084 2.05145 R12 2.64464 -0.00003 -0.00073 0.00070 -0.00003 2.64461 R13 2.05584 0.00002 0.00005 -0.00012 -0.00007 2.05577 R14 2.64439 0.00002 -0.00016 0.00054 0.00039 2.64478 R15 2.58661 -0.00001 -0.00006 0.00014 0.00009 2.58670 R16 2.63311 -0.00001 -0.00077 0.00070 -0.00008 2.63303 R17 2.05204 0.00003 0.00014 -0.00016 -0.00002 2.05202 R18 2.05612 0.00004 0.00020 -0.00012 0.00008 2.05620 R19 1.83532 0.00000 -0.00002 0.00002 0.00001 1.83533 R20 2.01144 0.00022 0.00185 0.00115 0.00300 2.01444 R21 1.93408 0.00004 -0.00109 0.00102 -0.00007 1.93401 R22 1.93149 -0.00013 -0.00159 0.00218 0.00059 1.93208 R23 2.39995 -0.00001 0.00016 0.00070 0.00085 2.40081 R24 2.34584 0.00024 -0.00052 -0.00009 -0.00061 2.34523 A1 1.94548 -0.00008 -0.00211 -0.00034 -0.00245 1.94303 A2 2.02254 0.00004 -0.00044 -0.00225 -0.00269 2.01986 A3 1.92067 -0.00002 -0.00069 0.00002 -0.00067 1.92000 A4 1.81957 0.00002 0.00175 -0.00057 0.00117 1.82074 A5 1.85197 0.00009 0.00253 0.00047 0.00300 1.85497 A6 1.89385 -0.00004 -0.00064 0.00292 0.00228 1.89613 A7 1.99582 -0.00006 -0.00114 0.00006 -0.00108 1.99474 A8 1.88539 0.00000 -0.00114 -0.00029 -0.00142 1.88396 A9 1.90194 0.00009 0.00041 0.00003 0.00044 1.90238 A10 1.88712 0.00003 0.00192 0.00052 0.00244 1.88956 A11 1.92320 -0.00003 -0.00021 -0.00024 -0.00045 1.92275 A12 1.86558 -0.00002 0.00023 -0.00009 0.00014 1.86572 A13 2.12588 -0.00010 -0.00049 -0.00035 -0.00084 2.12503 A14 2.09951 0.00007 0.00032 0.00042 0.00074 2.10025 A15 2.05760 0.00003 0.00016 -0.00006 0.00010 2.05770 A16 2.11768 -0.00001 0.00014 0.00022 0.00035 2.11803 A17 2.08320 -0.00002 0.00146 -0.00007 0.00139 2.08459 A18 2.08221 0.00003 -0.00155 -0.00013 -0.00169 2.08052 A19 2.09230 0.00000 -0.00013 -0.00026 -0.00039 2.09190 A20 2.09706 0.00000 -0.00010 0.00019 0.00008 2.09714 A21 2.09383 0.00000 0.00024 0.00008 0.00031 2.09414 A22 2.08881 0.00000 -0.00011 0.00020 0.00009 2.08890 A23 2.14313 0.00000 0.00001 0.00002 0.00003 2.14316 A24 2.05124 0.00000 0.00010 -0.00022 -0.00012 2.05112 A25 2.08835 0.00001 0.00020 -0.00017 0.00003 2.08838 A26 2.08161 0.00000 -0.00017 0.00014 -0.00004 2.08157 A27 2.11317 -0.00001 -0.00001 0.00003 0.00002 2.11318 A28 2.12161 -0.00003 -0.00025 0.00007 -0.00019 2.12142 A29 2.08686 0.00001 0.00009 -0.00015 -0.00005 2.08681 A30 2.07468 0.00002 0.00017 0.00008 0.00025 2.07493 A31 1.90596 -0.00001 -0.00032 0.00052 0.00020 1.90616 A32 1.74554 0.00013 -0.00181 -0.00115 -0.00297 1.74257 A33 1.96748 0.00009 0.00195 0.00039 0.00234 1.96983 A34 1.99824 -0.00004 -0.00056 -0.00092 -0.00147 1.99676 A35 1.89964 -0.00004 0.00210 0.00159 0.00369 1.90332 A36 1.96132 -0.00009 -0.00076 -0.00089 -0.00166 1.95966 A37 1.88795 -0.00004 -0.00078 0.00095 0.00017 1.88812 A38 1.98669 -0.00011 -0.00018 0.00080 0.00062 1.98731 A39 2.04326 0.00000 -0.00077 -0.00056 -0.00133 2.04192 A40 2.25311 0.00011 0.00094 -0.00021 0.00073 2.25384 D1 -2.74232 -0.00006 -0.02407 -0.02001 -0.04408 -2.78639 D2 -0.64057 -0.00006 -0.02317 -0.01951 -0.04268 -0.68325 D3 1.38021 -0.00004 -0.02330 -0.01976 -0.04305 1.33716 D4 1.46383 -0.00005 -0.02444 -0.01737 -0.04181 1.42202 D5 -2.71761 -0.00005 -0.02354 -0.01687 -0.04041 -2.75802 D6 -0.69682 -0.00003 -0.02366 -0.01712 -0.04079 -0.73761 D7 -0.69252 -0.00001 -0.02268 -0.01961 -0.04229 -0.73481 D8 1.40923 -0.00002 -0.02178 -0.01912 -0.04089 1.36833 D9 -2.85318 0.00001 -0.02190 -0.01937 -0.04127 -2.89445 D10 -2.41385 -0.00004 0.01523 0.02680 0.04203 -2.37182 D11 -0.39911 0.00002 0.01743 0.02815 0.04558 -0.35353 D12 1.76892 0.00000 0.01754 0.02903 0.04657 1.81549 D13 -0.21954 -0.00003 0.01460 0.02346 0.03805 -0.18149 D14 1.79520 0.00003 0.01679 0.02481 0.04160 1.83680 D15 -2.31996 0.00001 0.01691 0.02568 0.04259 -2.27737 D16 1.77843 -0.00003 0.01569 0.02667 0.04236 1.82079 D17 -2.49001 0.00003 0.01788 0.02802 0.04590 -2.44411 D18 -0.32198 0.00001 0.01800 0.02889 0.04689 -0.27509 D19 2.34038 0.00003 -0.01944 -0.02591 -0.04535 2.29503 D20 -0.81667 -0.00011 -0.01965 -0.02459 -0.04424 -0.86090 D21 0.19561 0.00010 -0.01778 -0.02367 -0.04145 0.15416 D22 -2.96144 -0.00004 -0.01799 -0.02235 -0.04034 -3.00178 D23 -1.77252 0.00001 -0.02121 -0.02515 -0.04636 -1.81888 D24 1.35362 -0.00013 -0.02142 -0.02383 -0.04525 1.30837 D25 -1.71391 -0.00006 -0.05679 -0.00367 -0.06046 -1.77437 D26 1.44953 -0.00007 -0.05641 -0.00400 -0.06041 1.38912 D27 2.46849 -0.00004 -0.05599 -0.00372 -0.05970 2.40879 D28 -0.65126 -0.00006 -0.05561 -0.00405 -0.05965 -0.71091 D29 0.43530 -0.00001 -0.05725 -0.00377 -0.06102 0.37428 D30 -2.68444 -0.00003 -0.05687 -0.00410 -0.06097 -2.74541 D31 -3.11782 -0.00004 -0.00116 0.00013 -0.00102 -3.11885 D32 0.03910 -0.00003 -0.00488 -0.00115 -0.00604 0.03307 D33 0.00243 -0.00002 -0.00152 0.00046 -0.00106 0.00136 D34 -3.12383 -0.00002 -0.00525 -0.00082 -0.00608 -3.12991 D35 3.12430 0.00004 0.00142 0.00003 0.00146 3.12576 D36 -0.00935 0.00001 0.00033 -0.00017 0.00017 -0.00918 D37 0.00372 0.00003 0.00180 -0.00028 0.00152 0.00523 D38 -3.12993 0.00000 0.00071 -0.00048 0.00023 -3.12970 D39 -0.00482 0.00000 -0.00019 -0.00044 -0.00063 -0.00544 D40 3.13695 0.00001 0.00006 -0.00052 -0.00045 3.13650 D41 3.12145 0.00000 0.00356 0.00085 0.00441 3.12586 D42 -0.01997 0.00000 0.00381 0.00077 0.00458 -0.01539 D43 0.00109 0.00001 0.00167 0.00022 0.00190 0.00299 D44 3.13951 0.00001 0.00146 0.00020 0.00166 3.14117 D45 -3.14068 0.00000 0.00142 0.00030 0.00172 -3.13895 D46 -0.00226 0.00000 0.00121 0.00027 0.00148 -0.00077 D47 0.00489 -0.00001 -0.00141 -0.00004 -0.00145 0.00344 D48 3.13550 0.00000 -0.00070 0.00000 -0.00069 3.13481 D49 -3.13369 -0.00001 -0.00121 -0.00002 -0.00123 -3.13492 D50 -0.00308 0.00000 -0.00049 0.00003 -0.00046 -0.00355 D51 -0.00388 0.00001 0.00306 -0.00008 0.00298 -0.00090 D52 3.13461 0.00001 0.00285 -0.00011 0.00274 3.13735 D53 -0.00739 -0.00001 -0.00035 0.00008 -0.00027 -0.00766 D54 3.12631 0.00002 0.00073 0.00027 0.00101 3.12731 D55 -3.13780 -0.00002 -0.00107 0.00003 -0.00105 -3.13885 D56 -0.00410 0.00001 0.00001 0.00022 0.00023 -0.00387 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.250274 0.001800 NO RMS Displacement 0.055955 0.001200 NO Predicted change in Energy=-2.948281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027029 -0.025797 0.007406 2 6 0 -0.003672 0.038012 1.547095 3 6 0 1.386710 0.027772 2.150544 4 6 0 1.936990 -1.129456 2.712888 5 6 0 3.206971 -1.122820 3.290075 6 6 0 3.958254 0.057764 3.307342 7 6 0 3.427256 1.225471 2.747647 8 6 0 2.153938 1.201805 2.182403 9 1 0 1.747964 2.120018 1.762862 10 1 0 4.013503 2.139219 2.770437 11 8 0 5.209324 0.132408 3.857724 12 1 0 5.455524 -0.738090 4.211105 13 1 0 3.613953 -2.032681 3.725932 14 1 0 1.369423 -2.054618 2.692115 15 1 0 -0.505490 0.964684 1.854847 16 1 0 -0.595556 -0.792966 1.947670 17 7 0 -1.345165 0.476030 -0.544823 18 1 0 -1.531325 -0.272584 -1.280536 19 1 0 -2.098703 0.458754 0.147488 20 1 0 -1.304238 1.414505 -0.948450 21 6 0 0.136911 -1.459775 -0.619429 22 8 0 -0.724656 -1.731883 -1.512576 23 8 0 1.076152 -2.153969 -0.199777 24 1 0 0.746350 0.626424 -0.405603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541188 0.000000 3 C 2.567989 1.515724 0.000000 4 C 3.520663 2.547199 1.399362 0.000000 5 C 4.736891 3.833242 2.436338 1.395006 0.000000 6 C 5.174846 4.335402 2.819914 2.418341 1.399465 7 C 4.583304 3.823958 2.440255 2.787074 2.420171 8 C 3.315756 2.532451 1.402857 2.400678 2.782031 9 H 3.291922 2.729384 2.158309 3.390776 3.870024 10 H 5.352339 4.695671 3.426735 3.872912 3.400208 11 O 6.501490 5.702915 4.187814 3.689325 2.430481 12 H 6.945274 6.123896 4.624684 3.844204 2.460143 13 H 5.577793 4.703436 3.418761 2.157378 1.087866 14 H 3.643330 2.752374 2.151731 1.085583 2.145318 15 H 2.150120 1.097841 2.132056 3.329769 4.494433 16 H 2.162498 1.096043 2.155028 2.666940 4.045994 17 N 1.514685 2.523407 3.863817 4.895182 6.163174 18 H 1.995646 3.228884 4.514139 5.358253 6.638135 19 H 2.132192 2.554423 4.043028 5.038898 6.366114 20 H 2.149277 3.132722 4.332204 5.512049 6.689852 21 C 1.573560 2.637605 3.383422 3.801807 4.982272 22 O 2.389091 3.607483 4.579596 5.030092 6.236514 23 O 2.406045 3.003725 3.221870 3.205352 4.216956 24 H 1.092741 2.172968 2.702283 3.771700 4.772059 6 7 8 9 10 6 C 0.000000 7 C 1.399556 0.000000 8 C 2.414513 1.393341 0.000000 9 H 3.394656 2.142437 1.088093 0.000000 10 H 2.150296 1.085881 2.163911 2.479564 0.000000 11 O 1.368820 2.367029 3.644954 4.507777 2.576717 12 H 1.921455 3.179804 4.333508 5.282866 3.526167 13 H 2.159565 3.406971 3.869887 4.957869 4.298530 14 H 3.397456 3.872564 3.388150 4.293529 4.958383 15 H 4.780926 4.041237 2.689996 2.534031 4.758060 16 H 4.828004 4.571331 3.404985 3.743223 5.524316 17 N 6.568133 5.846197 4.495357 4.194706 6.517090 18 H 7.161929 6.561856 5.267536 5.073515 7.278206 19 H 6.843404 6.155071 4.772625 4.490666 6.860239 20 H 6.902631 6.006987 4.669739 4.143054 6.529448 21 C 5.685518 5.419790 4.359205 4.591920 6.282667 22 O 6.954429 6.643329 5.526816 5.628454 7.468586 23 O 5.049569 5.063162 4.254130 4.750816 5.990130 24 H 4.942232 4.181997 3.001690 2.817144 4.801048 11 12 13 14 15 11 O 0.000000 12 H 0.971215 0.000000 13 H 2.692617 2.302768 0.000000 14 H 4.570183 4.553767 2.471270 0.000000 15 H 6.112553 6.632125 5.427244 3.651370 0.000000 16 H 6.180716 6.460782 4.734878 2.450940 1.762402 17 N 7.903279 8.387032 7.008982 4.924524 2.588871 18 H 8.485404 8.898925 7.391654 5.231820 3.523321 19 H 8.202414 8.660932 7.186581 4.981973 2.389428 20 H 8.195704 8.772060 7.610620 5.695348 2.949374 21 C 6.950491 7.220979 5.594659 3.583190 3.523170 22 O 8.217531 8.481908 6.808522 4.708370 4.319611 23 O 6.226872 6.374910 4.676145 2.908421 4.055745 24 H 6.191781 6.734405 5.688899 4.143919 2.605985 16 17 18 19 20 16 H 0.000000 17 N 2.895650 0.000000 18 H 3.401143 1.065998 0.000000 19 H 2.658366 1.023432 1.701771 0.000000 20 H 3.709807 1.022411 1.734393 1.657020 0.000000 21 C 2.751571 2.439151 2.151626 3.044156 3.232127 22 O 3.587692 2.489268 1.683482 3.072899 3.248678 23 O 3.042772 3.591480 3.392136 4.126332 4.354397 24 H 3.058312 2.101532 2.600293 2.903162 2.262888 21 22 23 24 21 C 0.000000 22 O 1.270453 0.000000 23 O 1.241043 2.268151 0.000000 24 H 2.183887 2.991798 2.807440 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.992609 -0.551461 -0.206654 2 6 0 0.960658 -0.800078 0.910720 3 6 0 -0.467296 -0.468111 0.525798 4 6 0 -1.084931 0.717473 0.939477 5 6 0 -2.408413 1.002222 0.602793 6 6 0 -3.141659 0.094253 -0.169506 7 6 0 -2.541554 -1.096092 -0.595781 8 6 0 -1.221043 -1.367134 -0.243377 9 1 0 -0.771208 -2.302433 -0.570195 10 1 0 -3.118779 -1.798665 -1.189363 11 8 0 -4.442919 0.312386 -0.533935 12 1 0 -4.737154 1.164939 -0.173604 13 1 0 -2.870808 1.927814 0.938833 14 1 0 -0.521358 1.435987 1.526514 15 1 0 1.005596 -1.862861 1.182249 16 1 0 1.254124 -0.231263 1.800460 17 7 0 3.265602 -1.336032 0.034610 18 1 0 3.987911 -0.585432 -0.191711 19 1 0 3.376769 -1.623182 1.010621 20 1 0 3.369522 -2.164479 -0.555476 21 6 0 2.477543 0.936584 -0.369913 22 8 0 3.739913 1.060972 -0.440637 23 8 0 1.599747 1.811991 -0.427571 24 1 0 1.596761 -0.896920 -1.164801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9248996 0.3866653 0.3479253 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.8188720084 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.36D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006468 -0.000018 -0.004022 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10921392. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 660. Iteration 1 A*A^-1 deviation from orthogonality is 6.64D-15 for 1609 1466. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 159. Iteration 1 A^-1*A deviation from orthogonality is 4.73D-13 for 1618 1612. Error on total polarization charges = 0.00602 SCF Done: E(RB3LYP) = -630.014827374 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000202568 0.000229113 -0.000366604 2 6 -0.000069523 -0.000125581 -0.000004319 3 6 0.000118499 -0.000004616 0.000016701 4 6 -0.000036045 0.000075384 0.000104752 5 6 -0.000005268 0.000100325 -0.000027615 6 6 -0.000031844 -0.000048614 -0.000009985 7 6 -0.000070187 -0.000087960 -0.000004906 8 6 0.000033411 -0.000047654 0.000064509 9 1 -0.000002653 0.000032339 0.000001336 10 1 0.000013200 0.000022123 0.000007740 11 8 -0.000006703 0.000006812 0.000009306 12 1 -0.000019884 -0.000012311 -0.000011066 13 1 0.000011110 -0.000021950 -0.000012104 14 1 -0.000028082 -0.000006808 -0.000027146 15 1 0.000010812 -0.000002647 0.000045160 16 1 -0.000019451 0.000012759 0.000040614 17 7 -0.000152212 0.000306484 0.000290207 18 1 -0.000115490 -0.000053111 -0.000278837 19 1 -0.000042700 0.000096294 -0.000076056 20 1 -0.000017176 -0.000381371 0.000113335 21 6 -0.000151025 -0.000033973 0.000128359 22 8 0.000028865 0.000054525 -0.000017947 23 8 0.000195700 -0.000075074 -0.000066094 24 1 0.000154079 -0.000034489 0.000080659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381371 RMS 0.000113021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000401777 RMS 0.000073725 Search for a local minimum. Step number 20 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -1.50D-05 DEPred=-2.95D-05 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.1213D-01 7.7425D-01 Trust test= 5.09D-01 RLast= 2.58D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00009 0.00096 0.00264 0.00881 0.01869 Eigenvalues --- 0.02208 0.02599 0.02720 0.02768 0.02832 Eigenvalues --- 0.02836 0.02841 0.02846 0.02850 0.03760 Eigenvalues --- 0.04190 0.04658 0.05097 0.05354 0.06005 Eigenvalues --- 0.07394 0.08360 0.09766 0.12899 0.14446 Eigenvalues --- 0.15073 0.15947 0.15973 0.16002 0.16017 Eigenvalues --- 0.16135 0.16538 0.17993 0.19409 0.21933 Eigenvalues --- 0.22366 0.22842 0.23670 0.24167 0.24966 Eigenvalues --- 0.25814 0.27083 0.28439 0.30098 0.30779 Eigenvalues --- 0.32002 0.32070 0.32168 0.32528 0.33228 Eigenvalues --- 0.33252 0.33285 0.33341 0.44699 0.50175 Eigenvalues --- 0.50613 0.50755 0.52975 0.53207 0.54753 Eigenvalues --- 0.55293 0.56319 0.56528 0.63921 0.77858 Eigenvalues --- 0.96336 Eigenvalue 1 is 9.10D-05 Eigenvector: D18 D12 D23 D17 D11 1 0.22914 0.22682 -0.22615 0.22470 0.22238 D19 D24 D16 D20 D15 1 -0.22198 -0.21211 0.20918 -0.20794 0.20718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.89617738D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72195 0.38355 -7.26238 6.98034 0.17654 Iteration 1 RMS(Cart)= 0.04095373 RMS(Int)= 0.00060431 Iteration 2 RMS(Cart)= 0.00092401 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91242 0.00015 -0.00116 0.00108 -0.00008 2.91234 R2 2.86234 0.00026 0.00031 0.00053 0.00084 2.86317 R3 2.97360 0.00005 -0.00014 -0.00064 -0.00078 2.97282 R4 2.06498 0.00005 0.00014 -0.00044 -0.00030 2.06468 R5 2.86430 0.00003 -0.00019 -0.00066 -0.00085 2.86345 R6 2.07462 0.00001 0.00050 -0.00015 0.00035 2.07496 R7 2.07122 0.00001 0.00034 0.00004 0.00038 2.07161 R8 2.64441 -0.00009 -0.00083 0.00017 -0.00066 2.64375 R9 2.65101 -0.00003 -0.00040 0.00018 -0.00021 2.65080 R10 2.63618 -0.00004 -0.00027 0.00007 -0.00020 2.63598 R11 2.05145 0.00002 0.00065 0.00006 0.00071 2.05216 R12 2.64461 -0.00009 -0.00065 0.00037 -0.00028 2.64433 R13 2.05577 0.00001 0.00011 -0.00018 -0.00007 2.05570 R14 2.64478 -0.00005 -0.00018 0.00022 0.00004 2.64482 R15 2.58670 -0.00002 -0.00004 0.00003 -0.00001 2.58669 R16 2.63303 -0.00007 -0.00062 0.00028 -0.00033 2.63270 R17 2.05202 0.00003 0.00018 -0.00018 0.00000 2.05202 R18 2.05620 0.00003 0.00023 -0.00015 0.00008 2.05628 R19 1.83533 -0.00001 -0.00002 0.00002 0.00000 1.83533 R20 2.01444 0.00025 0.00138 0.00198 0.00336 2.01780 R21 1.93401 -0.00002 -0.00083 0.00023 -0.00059 1.93341 R22 1.93208 -0.00040 -0.00145 0.00043 -0.00101 1.93106 R23 2.40081 -0.00002 0.00010 0.00046 0.00056 2.40137 R24 2.34523 0.00017 -0.00015 -0.00056 -0.00070 2.34453 A1 1.94303 -0.00017 -0.00195 -0.00071 -0.00266 1.94038 A2 2.01986 0.00004 0.00025 -0.00405 -0.00381 2.01605 A3 1.92000 0.00000 -0.00073 -0.00001 -0.00073 1.91927 A4 1.82074 0.00007 0.00125 0.00042 0.00165 1.82240 A5 1.85497 0.00012 0.00228 0.00183 0.00411 1.85907 A6 1.89613 -0.00005 -0.00080 0.00308 0.00226 1.89839 A7 1.99474 0.00009 -0.00099 0.00095 -0.00004 1.99471 A8 1.88396 -0.00003 -0.00087 -0.00029 -0.00116 1.88280 A9 1.90238 0.00004 0.00064 -0.00054 0.00010 1.90249 A10 1.88956 -0.00004 0.00113 0.00053 0.00166 1.89123 A11 1.92275 -0.00005 0.00001 -0.00041 -0.00040 1.92235 A12 1.86572 -0.00001 0.00013 -0.00031 -0.00018 1.86553 A13 2.12503 -0.00007 -0.00033 -0.00030 -0.00063 2.12440 A14 2.10025 0.00006 0.00014 0.00043 0.00057 2.10082 A15 2.05770 0.00001 0.00019 -0.00015 0.00004 2.05774 A16 2.11803 0.00000 0.00003 0.00028 0.00031 2.11834 A17 2.08459 -0.00003 0.00101 0.00027 0.00127 2.08586 A18 2.08052 0.00003 -0.00101 -0.00053 -0.00156 2.07897 A19 2.09190 0.00001 -0.00006 -0.00021 -0.00027 2.09164 A20 2.09714 0.00000 -0.00007 0.00008 0.00001 2.09715 A21 2.09414 -0.00001 0.00013 0.00012 0.00026 2.09440 A22 2.08890 -0.00001 -0.00008 0.00007 -0.00001 2.08889 A23 2.14316 0.00000 -0.00002 -0.00003 -0.00005 2.14311 A24 2.05112 0.00001 0.00010 -0.00003 0.00006 2.05118 A25 2.08838 0.00001 0.00015 -0.00005 0.00010 2.08848 A26 2.08157 0.00000 -0.00010 0.00001 -0.00009 2.08148 A27 2.11318 -0.00001 -0.00005 0.00004 -0.00001 2.11318 A28 2.12142 -0.00002 -0.00023 0.00006 -0.00017 2.12125 A29 2.08681 0.00002 0.00006 0.00001 0.00007 2.08688 A30 2.07493 -0.00001 0.00018 -0.00008 0.00010 2.07504 A31 1.90616 -0.00004 -0.00034 0.00022 -0.00012 1.90604 A32 1.74257 0.00019 -0.00120 -0.00065 -0.00186 1.74071 A33 1.96983 0.00015 0.00168 0.00098 0.00266 1.97249 A34 1.99676 -0.00006 -0.00039 -0.00086 -0.00125 1.99551 A35 1.90332 -0.00007 0.00143 0.00210 0.00353 1.90686 A36 1.95966 -0.00012 -0.00068 -0.00164 -0.00233 1.95733 A37 1.88812 -0.00007 -0.00073 0.00014 -0.00058 1.88754 A38 1.98731 -0.00008 -0.00031 0.00107 0.00076 1.98807 A39 2.04192 0.00009 -0.00042 -0.00085 -0.00127 2.04066 A40 2.25384 -0.00001 0.00070 -0.00016 0.00054 2.25438 D1 -2.78639 -0.00002 -0.01749 -0.01282 -0.03030 -2.81669 D2 -0.68325 -0.00003 -0.01731 -0.01174 -0.02904 -0.71229 D3 1.33716 -0.00004 -0.01729 -0.01254 -0.02983 1.30733 D4 1.42202 -0.00001 -0.01781 -0.00995 -0.02776 1.39426 D5 -2.75802 -0.00003 -0.01763 -0.00886 -0.02650 -2.78452 D6 -0.73761 -0.00003 -0.01761 -0.00967 -0.02728 -0.76490 D7 -0.73481 0.00003 -0.01632 -0.01100 -0.02732 -0.76213 D8 1.36833 0.00001 -0.01614 -0.00992 -0.02606 1.34227 D9 -2.89445 0.00000 -0.01612 -0.01072 -0.02685 -2.92129 D10 -2.37182 -0.00005 0.00821 0.03029 0.03850 -2.33332 D11 -0.35353 0.00003 0.00987 0.03274 0.04261 -0.31092 D12 1.81549 0.00001 0.00996 0.03305 0.04301 1.85850 D13 -0.18149 -0.00006 0.00818 0.02518 0.03336 -0.14813 D14 1.83680 0.00003 0.00984 0.02763 0.03747 1.87426 D15 -2.27737 0.00000 0.00993 0.02794 0.03787 -2.23950 D16 1.82079 -0.00003 0.00877 0.02957 0.03835 1.85914 D17 -2.44411 0.00005 0.01043 0.03202 0.04246 -2.40165 D18 -0.27509 0.00003 0.01052 0.03234 0.04286 -0.23222 D19 2.29503 -0.00002 -0.01152 -0.02904 -0.04056 2.25447 D20 -0.86090 -0.00013 -0.01306 -0.02517 -0.03823 -0.89914 D21 0.15416 0.00012 -0.01011 -0.02597 -0.03609 0.11807 D22 -3.00178 0.00001 -0.01166 -0.02210 -0.03376 -3.03554 D23 -1.81888 -0.00003 -0.01296 -0.02955 -0.04251 -1.86139 D24 1.30837 -0.00014 -0.01450 -0.02568 -0.04018 1.26819 D25 -1.77437 -0.00006 -0.04367 -0.00312 -0.04679 -1.82116 D26 1.38912 -0.00005 -0.04350 -0.00185 -0.04535 1.34377 D27 2.40879 -0.00006 -0.04273 -0.00375 -0.04648 2.36231 D28 -0.71091 -0.00005 -0.04256 -0.00248 -0.04504 -0.75595 D29 0.37428 0.00001 -0.04353 -0.00346 -0.04699 0.32729 D30 -2.74541 0.00002 -0.04337 -0.00219 -0.04555 -2.79097 D31 -3.11885 -0.00002 -0.00124 0.00171 0.00048 -3.11837 D32 0.03307 0.00000 -0.00381 0.00042 -0.00340 0.02967 D33 0.00136 -0.00003 -0.00140 0.00048 -0.00092 0.00045 D34 -3.12991 -0.00001 -0.00397 -0.00082 -0.00479 -3.13470 D35 3.12576 0.00002 0.00151 -0.00181 -0.00030 3.12546 D36 -0.00918 0.00000 0.00028 -0.00096 -0.00068 -0.00986 D37 0.00523 0.00003 0.00167 -0.00058 0.00110 0.00633 D38 -3.12970 0.00001 0.00045 0.00027 0.00072 -3.12899 D39 -0.00544 0.00001 -0.00009 -0.00013 -0.00022 -0.00566 D40 3.13650 0.00002 0.00029 -0.00057 -0.00028 3.13622 D41 3.12586 -0.00001 0.00250 0.00117 0.00366 3.12951 D42 -0.01539 0.00000 0.00287 0.00073 0.00359 -0.01180 D43 0.00299 0.00001 0.00134 -0.00013 0.00121 0.00419 D44 3.14117 0.00001 0.00114 -0.00024 0.00090 -3.14112 D45 -3.13895 0.00000 0.00097 0.00031 0.00127 -3.13768 D46 -0.00077 0.00000 0.00077 0.00019 0.00096 0.00019 D47 0.00344 -0.00001 -0.00107 0.00003 -0.00103 0.00240 D48 3.13481 0.00000 -0.00051 -0.00016 -0.00067 3.13415 D49 -3.13492 -0.00001 -0.00088 0.00014 -0.00074 -3.13566 D50 -0.00355 0.00000 -0.00032 -0.00005 -0.00037 -0.00392 D51 -0.00090 0.00001 0.00247 -0.00002 0.00245 0.00155 D52 3.13735 0.00001 0.00228 -0.00013 0.00215 3.13950 D53 -0.00766 -0.00001 -0.00046 0.00033 -0.00013 -0.00779 D54 3.12731 0.00001 0.00076 -0.00051 0.00025 3.12756 D55 -3.13885 -0.00002 -0.00103 0.00053 -0.00051 -3.13935 D56 -0.00387 0.00000 0.00019 -0.00032 -0.00013 -0.00400 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.175923 0.001800 NO RMS Displacement 0.041026 0.001200 NO Predicted change in Energy=-1.854147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029202 -0.001050 0.006590 2 6 0 -0.005713 0.034747 1.547138 3 6 0 1.384518 0.021920 2.149755 4 6 0 1.919827 -1.128077 2.739831 5 6 0 3.189800 -1.124287 3.316805 6 6 0 3.956338 0.046345 3.305311 7 6 0 3.439862 1.207281 2.718543 8 6 0 2.166293 1.186610 2.154184 9 1 0 1.771826 2.099793 1.713128 10 1 0 4.037799 2.113709 2.719657 11 8 0 5.208823 0.117720 3.852890 12 1 0 5.444767 -0.747890 4.224793 13 1 0 3.584724 -2.028564 3.774723 14 1 0 1.339692 -2.046072 2.745318 15 1 0 -0.514480 0.952397 1.870759 16 1 0 -0.592093 -0.807395 1.932769 17 7 0 -1.367288 0.463489 -0.531312 18 1 0 -1.546780 -0.301635 -1.254163 19 1 0 -2.109859 0.443870 0.172232 20 1 0 -1.351750 1.394711 -0.951802 21 6 0 0.182593 -1.418770 -0.641490 22 8 0 -0.697041 -1.726762 -1.505311 23 8 0 1.169247 -2.068180 -0.261960 24 1 0 0.721489 0.684319 -0.394001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541143 0.000000 3 C 2.567545 1.515273 0.000000 4 C 3.541118 2.546052 1.399014 0.000000 5 C 4.751964 3.832282 2.436153 1.394899 0.000000 6 C 5.173813 4.334646 2.819604 2.417935 1.399319 7 C 4.566088 3.823482 2.439885 2.786549 2.420053 8 C 3.292855 2.532371 1.402745 2.400313 2.781996 9 H 3.251079 2.729764 2.158287 3.390452 3.870029 10 H 5.326672 4.695409 3.426407 3.872387 3.400045 11 O 6.499619 5.702172 4.187500 3.688957 2.430314 12 H 6.950924 6.122915 4.624285 3.843807 2.459877 13 H 5.600902 4.702193 3.418467 2.157257 1.087828 14 H 3.681931 2.752372 2.152509 1.085957 2.144571 15 H 2.149344 1.098024 2.133030 3.318058 4.486129 16 H 2.162685 1.096246 2.154492 2.657805 4.039640 17 N 1.515126 2.521440 3.867239 4.902916 6.172203 18 H 1.995718 3.214861 4.503760 5.352790 6.633679 19 H 2.134133 2.546602 4.037241 5.030105 6.358761 20 H 2.148441 3.147384 4.357909 5.540382 6.722502 21 C 1.573148 2.634058 3.363222 3.812587 4.979771 22 O 2.389547 3.591420 4.555248 5.022714 6.222805 23 O 2.404460 3.012585 3.198629 3.233870 4.216767 24 H 1.092584 2.172277 2.710917 3.813358 4.809750 6 7 8 9 10 6 C 0.000000 7 C 1.399577 0.000000 8 C 2.414448 1.393164 0.000000 9 H 3.394670 2.142378 1.088135 0.000000 10 H 2.150260 1.085882 2.163748 2.479501 0.000000 11 O 1.368816 2.367089 3.644876 4.507787 2.576720 12 H 1.921374 3.179799 4.333371 5.282826 3.526151 13 H 2.159559 3.406933 3.869811 4.957832 4.298472 14 H 3.396857 3.872433 3.388648 4.294222 4.958247 15 H 4.781954 4.052225 2.705869 2.562920 4.774151 16 H 4.827107 4.575262 3.410832 3.753411 5.530636 17 N 6.575308 5.850083 4.496775 4.191543 6.519738 18 H 7.155012 6.551780 5.255341 5.058144 7.267231 19 H 6.839076 6.153528 4.771297 4.492652 6.860862 20 H 6.936635 6.038718 4.697562 4.166020 6.560778 21 C 5.653756 5.366169 4.305678 4.522187 6.215973 22 O 6.923866 6.600266 5.484371 5.576395 7.417430 23 O 4.996450 4.976719 4.174387 4.651459 5.882756 24 H 4.955418 4.165450 2.972037 2.747138 4.768221 11 12 13 14 15 11 O 0.000000 12 H 0.971217 0.000000 13 H 2.692646 2.302705 0.000000 14 H 4.569342 4.552555 2.469848 0.000000 15 H 6.114060 6.629108 5.414303 3.632302 0.000000 16 H 6.180075 6.457599 4.725446 2.434409 1.762594 17 N 7.911133 8.395955 7.019593 4.935782 2.595430 18 H 8.479153 8.893809 7.389473 5.231695 3.521843 19 H 8.198581 8.655398 7.177684 4.971920 2.385127 20 H 8.231458 8.807981 7.643797 5.722897 2.977166 21 C 6.915436 7.198699 5.607966 3.633574 3.524165 22 O 8.184843 8.456600 6.804657 4.724202 4.313823 23 O 6.166711 6.336734 4.704350 3.012186 4.062919 24 H 6.204296 6.759722 5.738999 4.206249 2.593959 16 17 18 19 20 16 H 0.000000 17 N 2.878849 0.000000 18 H 3.365079 1.067776 0.000000 19 H 2.639843 1.023118 1.705121 0.000000 20 H 3.707709 1.021875 1.734084 1.655983 0.000000 21 C 2.756942 2.440731 2.148043 3.063806 3.219655 22 O 3.560428 2.488998 1.678130 3.085750 3.237069 23 O 3.083623 3.593871 3.388503 4.153487 4.338539 24 H 3.060158 2.104901 2.618593 2.897407 2.261442 21 22 23 24 21 C 0.000000 22 O 1.270748 0.000000 23 O 1.240671 2.268373 0.000000 24 H 2.185095 3.010074 2.791804 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.999770 -0.556065 -0.207712 2 6 0 0.968859 -0.808779 0.909643 3 6 0 -0.459002 -0.475500 0.527295 4 6 0 -1.093743 0.681649 0.991352 5 6 0 -2.417458 0.967572 0.657033 6 6 0 -3.133415 0.089591 -0.164338 7 6 0 -2.516289 -1.072825 -0.640530 8 6 0 -1.195952 -1.345716 -0.289604 9 1 0 -0.732720 -2.259595 -0.656043 10 1 0 -3.080492 -1.752823 -1.271734 11 8 0 -4.433688 0.310850 -0.530384 12 1 0 -4.739840 1.143247 -0.134597 13 1 0 -2.893235 1.870704 1.033012 14 1 0 -0.545604 1.376846 1.620277 15 1 0 1.015888 -1.872638 1.177313 16 1 0 1.262825 -0.242776 1.801260 17 7 0 3.287461 -1.310033 0.054954 18 1 0 3.994301 -0.534416 -0.142381 19 1 0 3.382142 -1.613368 1.027473 20 1 0 3.429648 -2.123191 -0.547361 21 6 0 2.451566 0.940109 -0.386983 22 8 0 3.712242 1.098479 -0.407368 23 8 0 1.553333 1.788354 -0.500662 24 1 0 1.613749 -0.923430 -1.161531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9239763 0.3876266 0.3508257 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 769.4013305235 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005307 0.000034 -0.002808 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10807212. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 489. Iteration 1 A*A^-1 deviation from orthogonality is 5.90D-15 for 1463 1358. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-12 for 1300 1278. Error on total polarization charges = 0.00598 SCF Done: E(RB3LYP) = -630.014819896 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000178303 0.000336854 -0.000288231 2 6 -0.000204777 -0.000142627 0.000054169 3 6 0.000113668 0.000104206 -0.000003470 4 6 -0.000067445 -0.000089348 0.000289657 5 6 0.000083294 0.000075590 0.000033824 6 6 0.000017954 -0.000075930 0.000004223 7 6 -0.000035056 -0.000002073 -0.000008161 8 6 0.000033710 0.000050599 0.000064133 9 1 0.000037515 0.000039363 0.000050189 10 1 0.000013331 0.000018030 0.000005728 11 8 0.000010861 0.000005627 0.000019211 12 1 -0.000007054 -0.000011112 0.000006305 13 1 0.000027600 -0.000018520 -0.000025548 14 1 -0.000035850 0.000027553 -0.000136437 15 1 0.000004010 0.000001565 0.000077463 16 1 -0.000002642 0.000034992 0.000086237 17 7 0.000049703 -0.000377552 -0.000043774 18 1 -0.000002450 0.000175650 0.000064535 19 1 -0.000161287 0.000052534 0.000057675 20 1 0.000053769 -0.000064933 -0.000060292 21 6 -0.000471142 0.000019326 0.000010474 22 8 0.000033588 0.000103835 -0.000014442 23 8 0.000280839 -0.000289704 -0.000190169 24 1 0.000049558 0.000026075 -0.000053298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471142 RMS 0.000126433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000570830 RMS 0.000134977 Search for a local minimum. Step number 21 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= 7.48D-06 DEPred=-1.85D-05 R=-4.03D-01 Trust test=-4.03D-01 RLast= 2.08D-01 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00020 0.00137 0.00264 0.00859 0.01889 Eigenvalues --- 0.02207 0.02525 0.02720 0.02787 0.02829 Eigenvalues --- 0.02836 0.02843 0.02850 0.02857 0.03715 Eigenvalues --- 0.04139 0.04596 0.05092 0.05361 0.06025 Eigenvalues --- 0.07228 0.07536 0.09644 0.12885 0.14317 Eigenvalues --- 0.15263 0.15944 0.15958 0.16001 0.16011 Eigenvalues --- 0.16062 0.16618 0.17580 0.19069 0.21927 Eigenvalues --- 0.22417 0.23248 0.23751 0.24435 0.24959 Eigenvalues --- 0.26150 0.27112 0.29139 0.30013 0.31790 Eigenvalues --- 0.32018 0.32124 0.32214 0.32582 0.33173 Eigenvalues --- 0.33233 0.33278 0.33320 0.44373 0.49595 Eigenvalues --- 0.50369 0.50733 0.52802 0.53208 0.54031 Eigenvalues --- 0.54727 0.56329 0.56503 0.59560 0.69154 Eigenvalues --- 0.95850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.26549173D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42567 -0.71808 1.65226 -5.82406 5.46421 Iteration 1 RMS(Cart)= 0.06086318 RMS(Int)= 0.00114768 Iteration 2 RMS(Cart)= 0.00186072 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91234 0.00050 -0.00026 0.00188 0.00162 2.91396 R2 2.86317 -0.00002 -0.00058 0.00023 -0.00035 2.86283 R3 2.97282 0.00022 0.00116 -0.00023 0.00093 2.97375 R4 2.06468 0.00007 0.00080 -0.00031 0.00049 2.06517 R5 2.86345 0.00030 0.00170 -0.00018 0.00151 2.86496 R6 2.07496 0.00002 -0.00039 -0.00008 -0.00047 2.07450 R7 2.07161 0.00000 -0.00039 0.00016 -0.00023 2.07137 R8 2.64375 0.00010 0.00038 0.00043 0.00081 2.64456 R9 2.65080 0.00013 -0.00009 0.00004 -0.00004 2.65076 R10 2.63598 0.00011 -0.00011 -0.00001 -0.00012 2.63586 R11 2.05216 -0.00001 -0.00093 0.00013 -0.00080 2.05136 R12 2.64433 -0.00003 -0.00028 0.00038 0.00009 2.64442 R13 2.05570 0.00001 0.00020 0.00000 0.00019 2.05589 R14 2.64482 0.00003 -0.00049 0.00004 -0.00045 2.64437 R15 2.58669 0.00002 -0.00011 0.00003 -0.00008 2.58661 R16 2.63270 0.00000 -0.00012 0.00032 0.00020 2.63289 R17 2.05202 0.00003 0.00015 0.00000 0.00015 2.05217 R18 2.05628 0.00000 0.00002 -0.00002 0.00001 2.05629 R19 1.83533 0.00000 -0.00002 0.00000 -0.00002 1.83531 R20 2.01780 -0.00016 -0.00460 0.00120 -0.00340 2.01441 R21 1.93341 0.00016 -0.00014 0.00056 0.00042 1.93384 R22 1.93106 -0.00004 -0.00099 0.00089 -0.00010 1.93097 R23 2.40137 -0.00004 -0.00118 0.00032 -0.00086 2.40051 R24 2.34453 0.00032 0.00116 -0.00001 0.00115 2.34568 A1 1.94038 -0.00009 0.00352 -0.00200 0.00152 1.94190 A2 2.01605 0.00038 0.00537 -0.00140 0.00397 2.02002 A3 1.91927 -0.00004 0.00083 -0.00003 0.00079 1.92005 A4 1.82240 -0.00038 -0.00169 -0.00034 -0.00201 1.82039 A5 1.85907 0.00011 -0.00457 0.00177 -0.00279 1.85629 A6 1.89839 -0.00002 -0.00452 0.00231 -0.00220 1.89619 A7 1.99471 0.00057 0.00006 0.00214 0.00220 1.99690 A8 1.88280 -0.00010 0.00204 -0.00074 0.00131 1.88411 A9 1.90249 -0.00011 0.00005 -0.00022 -0.00018 1.90231 A10 1.89123 -0.00027 -0.00300 -0.00035 -0.00336 1.88787 A11 1.92235 -0.00016 0.00079 -0.00045 0.00033 1.92268 A12 1.86553 0.00004 0.00008 -0.00055 -0.00047 1.86506 A13 2.12440 -0.00006 0.00109 -0.00037 0.00072 2.12512 A14 2.10082 0.00012 -0.00105 0.00038 -0.00067 2.10015 A15 2.05774 -0.00006 -0.00002 -0.00004 -0.00005 2.05769 A16 2.11834 0.00000 -0.00053 0.00003 -0.00049 2.11785 A17 2.08586 -0.00011 -0.00171 -0.00020 -0.00191 2.08395 A18 2.07897 0.00010 0.00219 0.00017 0.00236 2.08132 A19 2.09164 0.00002 0.00052 -0.00003 0.00049 2.09212 A20 2.09715 0.00001 -0.00012 0.00012 0.00000 2.09715 A21 2.09440 -0.00002 -0.00040 -0.00009 -0.00048 2.09391 A22 2.08889 -0.00001 -0.00012 0.00002 -0.00011 2.08878 A23 2.14311 0.00001 0.00001 -0.00006 -0.00006 2.14305 A24 2.05118 -0.00001 0.00011 0.00005 0.00016 2.05135 A25 2.08848 0.00003 0.00000 0.00001 0.00001 2.08849 A26 2.08148 -0.00001 0.00006 0.00000 0.00007 2.08155 A27 2.11318 -0.00002 -0.00007 -0.00001 -0.00009 2.11309 A28 2.12125 0.00001 0.00015 0.00001 0.00016 2.12141 A29 2.08688 0.00006 0.00005 0.00006 0.00010 2.08699 A30 2.07504 -0.00007 -0.00020 -0.00007 -0.00027 2.07477 A31 1.90604 -0.00001 -0.00040 0.00025 -0.00015 1.90589 A32 1.74071 0.00007 0.00356 -0.00072 0.00285 1.74356 A33 1.97249 0.00014 -0.00300 0.00080 -0.00220 1.97029 A34 1.99551 -0.00009 0.00194 -0.00021 0.00174 1.99725 A35 1.90686 -0.00004 -0.00508 0.00114 -0.00394 1.90292 A36 1.95733 -0.00006 0.00279 -0.00122 0.00158 1.95891 A37 1.88754 -0.00001 -0.00032 0.00018 -0.00015 1.88739 A38 1.98807 -0.00031 -0.00145 0.00079 -0.00066 1.98741 A39 2.04066 0.00046 0.00216 -0.00063 0.00153 2.04219 A40 2.25438 -0.00015 -0.00076 -0.00016 -0.00093 2.25345 D1 -2.81669 -0.00002 0.05940 -0.01542 0.04397 -2.77272 D2 -0.71229 -0.00007 0.05708 -0.01502 0.04205 -0.67024 D3 1.30733 -0.00013 0.05830 -0.01619 0.04210 1.34944 D4 1.39426 0.00027 0.05512 -0.01247 0.04265 1.43691 D5 -2.78452 0.00023 0.05280 -0.01207 0.04073 -2.74379 D6 -0.76490 0.00016 0.05401 -0.01324 0.04078 -0.72412 D7 -0.76213 0.00004 0.05644 -0.01448 0.04196 -0.72017 D8 1.34227 0.00000 0.05412 -0.01408 0.04004 1.38231 D9 -2.92129 -0.00007 0.05533 -0.01524 0.04009 -2.88120 D10 -2.33332 -0.00009 -0.06690 0.02431 -0.04259 -2.37591 D11 -0.31092 -0.00004 -0.07199 0.02555 -0.04644 -0.35736 D12 1.85850 -0.00002 -0.07335 0.02630 -0.04705 1.81146 D13 -0.14813 0.00008 -0.05935 0.02119 -0.03815 -0.18628 D14 1.87426 0.00013 -0.06444 0.02244 -0.04200 1.83227 D15 -2.23950 0.00015 -0.06580 0.02318 -0.04261 -2.28210 D16 1.85914 -0.00006 -0.06706 0.02439 -0.04268 1.81646 D17 -2.40165 -0.00002 -0.07215 0.02563 -0.04653 -2.44818 D18 -0.23222 0.00001 -0.07351 0.02638 -0.04714 -0.27936 D19 2.25447 -0.00008 0.07098 -0.02620 0.04478 2.29925 D20 -0.89914 -0.00024 0.06734 -0.02641 0.04093 -0.85821 D21 0.11807 0.00008 0.06448 -0.02257 0.04190 0.15997 D22 -3.03554 -0.00008 0.06084 -0.02278 0.03806 -2.99748 D23 -1.86139 0.00014 0.07237 -0.02541 0.04697 -1.81442 D24 1.26819 -0.00002 0.06874 -0.02562 0.04312 1.31131 D25 -1.82116 -0.00006 0.06508 0.00550 0.07058 -1.75058 D26 1.34377 0.00002 0.06417 0.00669 0.07086 1.41463 D27 2.36231 -0.00010 0.06459 0.00530 0.06990 2.43221 D28 -0.75595 -0.00003 0.06368 0.00650 0.07018 -0.68576 D29 0.32729 0.00009 0.06580 0.00642 0.07222 0.39950 D30 -2.79097 0.00017 0.06488 0.00761 0.07250 -2.71847 D31 -3.11837 0.00003 -0.00001 0.00120 0.00119 -3.11717 D32 0.02967 0.00009 0.00620 0.00101 0.00721 0.03688 D33 0.00045 -0.00003 0.00086 0.00004 0.00091 0.00135 D34 -3.13470 0.00002 0.00708 -0.00015 0.00693 -3.12777 D35 3.12546 -0.00004 -0.00041 -0.00108 -0.00149 3.12397 D36 -0.00986 -0.00003 0.00043 -0.00087 -0.00043 -0.01029 D37 0.00633 0.00003 -0.00130 0.00007 -0.00123 0.00510 D38 -3.12899 0.00004 -0.00046 0.00029 -0.00017 -3.12916 D39 -0.00566 0.00002 0.00074 -0.00001 0.00073 -0.00493 D40 3.13622 0.00004 0.00098 -0.00041 0.00058 3.13679 D41 3.12951 -0.00003 -0.00548 0.00018 -0.00530 3.12422 D42 -0.01180 -0.00002 -0.00524 -0.00022 -0.00545 -0.01725 D43 0.00419 0.00000 -0.00194 -0.00014 -0.00207 0.00212 D44 -3.14112 -0.00001 -0.00164 -0.00032 -0.00196 3.14010 D45 -3.13768 -0.00001 -0.00218 0.00026 -0.00192 -3.13960 D46 0.00019 -0.00003 -0.00188 0.00007 -0.00181 -0.00162 D47 0.00240 0.00000 0.00151 0.00025 0.00176 0.00416 D48 3.13415 -0.00001 0.00084 -0.00012 0.00072 3.13486 D49 -3.13566 0.00001 0.00123 0.00042 0.00166 -3.13401 D50 -0.00392 0.00000 0.00056 0.00005 0.00061 -0.00331 D51 0.00155 0.00000 -0.00297 -0.00073 -0.00371 -0.00215 D52 3.13950 -0.00001 -0.00268 -0.00091 -0.00360 3.13591 D53 -0.00779 -0.00001 0.00013 -0.00022 -0.00009 -0.00789 D54 3.12756 -0.00002 -0.00071 -0.00043 -0.00114 3.12642 D55 -3.13935 0.00000 0.00081 0.00016 0.00097 -3.13839 D56 -0.00400 -0.00002 -0.00003 -0.00005 -0.00008 -0.00408 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.249350 0.001800 NO RMS Displacement 0.060832 0.001200 NO Predicted change in Energy=-2.324688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025348 -0.037494 0.003600 2 6 0 0.000435 0.039911 1.543440 3 6 0 1.390663 0.030734 2.148139 4 6 0 1.947967 -1.130134 2.696076 5 6 0 3.216462 -1.122055 3.276096 6 6 0 3.959005 0.063525 3.311628 7 6 0 3.421096 1.234569 2.766225 8 6 0 2.149367 1.209524 2.197653 9 1 0 1.737734 2.130682 1.790131 10 1 0 4.000578 2.152260 2.803078 11 8 0 5.207733 0.139680 3.866988 12 1 0 5.458385 -0.733550 4.210331 13 1 0 3.629267 -2.034837 3.700377 14 1 0 1.387407 -2.059008 2.659372 15 1 0 -0.497313 0.971122 1.843785 16 1 0 -0.594768 -0.784829 1.952127 17 7 0 -1.336089 0.481875 -0.550715 18 1 0 -1.535030 -0.267007 -1.282773 19 1 0 -2.089624 0.480154 0.141681 20 1 0 -1.281404 1.416962 -0.959058 21 6 0 0.112123 -1.479813 -0.610540 22 8 0 -0.751799 -1.742577 -1.503983 23 8 0 1.037297 -2.188565 -0.183336 24 1 0 0.759246 0.597098 -0.415933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542000 0.000000 3 C 2.570757 1.516073 0.000000 4 C 3.512444 2.547637 1.399442 0.000000 5 C 4.732318 3.833417 2.436134 1.394835 0.000000 6 C 5.179606 4.335587 2.819781 2.418264 1.399369 7 C 4.596544 3.824046 2.440062 2.786907 2.419818 8 C 3.331413 2.532567 1.402722 2.400622 2.781724 9 H 3.316796 2.729539 2.158334 3.390849 3.869757 10 H 5.370306 4.695726 3.426583 3.872825 3.399959 11 O 6.507095 5.703049 4.187640 3.689110 2.430286 12 H 6.946395 6.123705 4.624189 3.843602 2.459665 13 H 5.568819 4.703762 3.418680 2.157284 1.087931 14 H 3.624296 2.752173 2.151370 1.085532 2.145616 15 H 2.150893 1.097777 2.131059 3.334827 4.497224 16 H 2.163216 1.096124 2.155342 2.671740 4.048714 17 N 1.514943 2.523314 3.862967 4.891344 6.159772 18 H 1.996640 3.230996 4.518793 5.357938 6.640110 19 H 2.132666 2.554818 4.042308 5.041836 6.367588 20 H 2.149379 3.130795 4.326227 5.502412 6.679366 21 C 1.573642 2.638497 3.395104 3.798198 4.987068 22 O 2.389109 3.609697 4.590509 5.030340 6.243500 23 O 2.406504 3.003821 3.238198 3.200095 4.225384 24 H 1.092841 2.173797 2.700726 3.752464 4.756519 6 7 8 9 10 6 C 0.000000 7 C 1.399340 0.000000 8 C 2.414341 1.393268 0.000000 9 H 3.394427 2.142309 1.088140 0.000000 10 H 2.150154 1.085963 2.163856 2.479312 0.000000 11 O 1.368775 2.366967 3.644838 4.507584 2.576743 12 H 1.921233 3.179540 4.333129 5.282465 3.526111 13 H 2.159393 3.406610 3.869646 4.957669 4.298232 14 H 3.397602 3.872332 3.387782 4.293228 4.958234 15 H 4.778814 4.034133 2.680853 2.518510 4.748300 16 H 4.827504 4.568138 3.401177 3.737246 5.519765 17 N 6.567399 5.848029 4.497934 4.200775 6.520593 18 H 7.169532 6.573606 5.279043 5.089463 7.293147 19 H 6.841642 6.150237 4.767395 4.482220 6.853432 20 H 6.894377 6.002042 4.666696 4.145194 6.526382 21 C 5.706470 5.451579 4.389630 4.630497 6.321774 22 O 6.974510 6.671666 5.552817 5.661369 7.503707 23 O 5.081639 5.108840 4.295674 4.800112 6.045036 24 H 4.941444 4.197374 3.022968 2.859377 4.825640 11 12 13 14 15 11 O 0.000000 12 H 0.971206 0.000000 13 H 2.692181 2.301972 0.000000 14 H 4.570279 4.553589 2.471884 0.000000 15 H 6.110007 6.631499 5.432438 3.660470 0.000000 16 H 6.179840 6.460865 4.739342 2.460233 1.761987 17 N 7.902835 8.385087 7.004312 4.917131 2.583900 18 H 8.494132 8.905038 7.391006 5.224214 3.519259 19 H 8.200320 8.660221 7.189938 4.987571 2.381945 20 H 8.187250 8.761965 7.598680 5.683129 2.944402 21 C 6.973970 7.237418 5.591275 3.557266 3.521677 22 O 8.240524 8.499288 6.809149 4.691467 4.316999 23 O 6.262458 6.400578 4.671741 2.867115 4.055597 24 H 6.192066 6.727172 5.666402 4.111811 2.612501 16 17 18 19 20 16 H 0.000000 17 N 2.901432 0.000000 18 H 3.408344 1.065979 0.000000 19 H 2.666926 1.023342 1.701439 0.000000 20 H 3.714075 1.021824 1.733456 1.656037 0.000000 21 C 2.747719 2.439081 2.153116 3.042203 3.233371 22 O 3.589796 2.489639 1.685139 3.072218 3.249632 23 O 3.032212 3.591542 3.393820 4.123752 4.356368 24 H 3.057905 2.102825 2.600344 2.905283 2.265262 21 22 23 24 21 C 0.000000 22 O 1.270294 0.000000 23 O 1.241281 2.268012 0.000000 24 H 2.184078 2.990182 2.809151 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.990939 -0.549376 -0.211109 2 6 0 0.956176 -0.796571 0.905101 3 6 0 -0.472072 -0.464038 0.520384 4 6 0 -1.080008 0.734566 0.910514 5 6 0 -2.403969 1.019004 0.576164 6 6 0 -3.147943 0.097510 -0.169213 7 6 0 -2.557541 -1.105565 -0.571938 8 6 0 -1.236238 -1.376123 -0.222436 9 1 0 -0.794403 -2.321739 -0.530072 10 1 0 -3.143024 -1.818600 -1.144744 11 8 0 -4.450742 0.314451 -0.528649 12 1 0 -4.737644 1.176278 -0.184872 13 1 0 -2.858796 1.955015 0.893356 14 1 0 -0.507126 1.463598 1.475049 15 1 0 0.998883 -1.859351 1.176742 16 1 0 1.249522 -0.228784 1.795637 17 7 0 3.254859 -1.350754 0.024163 18 1 0 3.986666 -0.608632 -0.199499 19 1 0 3.364394 -1.644443 0.998318 20 1 0 3.348077 -2.177094 -0.569634 21 6 0 2.493593 0.934314 -0.360622 22 8 0 3.756905 1.043945 -0.435916 23 8 0 1.626489 1.821336 -0.406455 24 1 0 1.590604 -0.881157 -1.172335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9283491 0.3857298 0.3460667 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.3927796525 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.36D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007433 -0.000036 0.004395 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10818603. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 778. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 1619 44. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-13 for 1897 1892. Error on total polarization charges = 0.00603 SCF Done: E(RB3LYP) = -630.014822901 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000018702 0.000124299 0.000132464 2 6 -0.000025917 -0.000104352 -0.000007760 3 6 -0.000105017 -0.000080779 -0.000052896 4 6 -0.000149443 -0.000027752 -0.000077800 5 6 0.000062152 -0.000072188 0.000039808 6 6 0.000025918 -0.000057742 0.000032819 7 6 0.000037158 0.000099038 0.000002542 8 6 -0.000003462 0.000067635 -0.000030929 9 1 -0.000002900 -0.000021037 -0.000008672 10 1 -0.000012772 -0.000017587 0.000003195 11 8 -0.000000685 0.000007968 -0.000005370 12 1 0.000006964 -0.000005727 -0.000006328 13 1 -0.000009015 -0.000008092 -0.000018525 14 1 0.000014060 0.000020332 0.000046698 15 1 0.000017240 -0.000011634 -0.000020470 16 1 0.000041912 0.000034374 -0.000041847 17 7 -0.000036962 -0.000119216 0.000112990 18 1 -0.000030503 0.000004243 -0.000110439 19 1 -0.000040542 0.000013915 0.000051188 20 1 0.000083284 0.000086996 -0.000088336 21 6 0.000135127 -0.000009862 -0.000004763 22 8 -0.000044886 0.000044960 0.000008807 23 8 0.000043497 0.000041441 0.000021341 24 1 -0.000023908 -0.000009234 0.000022286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149443 RMS 0.000056883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000267568 RMS 0.000053139 Search for a local minimum. Step number 22 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.00D-06 DEPred=-2.32D-05 R= 1.29D-01 Trust test= 1.29D-01 RLast= 2.73D-01 DXMaxT set to 1.06D-01 ITU= 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 Eigenvalues --- 0.00003 0.00134 0.00217 0.00619 0.01886 Eigenvalues --- 0.02006 0.02216 0.02711 0.02765 0.02824 Eigenvalues --- 0.02837 0.02844 0.02850 0.02869 0.03213 Eigenvalues --- 0.03860 0.04355 0.05036 0.05286 0.05708 Eigenvalues --- 0.06184 0.07568 0.09231 0.12628 0.13377 Eigenvalues --- 0.14122 0.15486 0.15901 0.15971 0.15982 Eigenvalues --- 0.16007 0.16017 0.16601 0.19353 0.21885 Eigenvalues --- 0.22508 0.23307 0.23665 0.24194 0.24916 Eigenvalues --- 0.25344 0.27086 0.28657 0.29499 0.30289 Eigenvalues --- 0.31996 0.32035 0.32163 0.32391 0.32902 Eigenvalues --- 0.33254 0.33294 0.33387 0.37251 0.42550 Eigenvalues --- 0.50351 0.50614 0.52629 0.53152 0.53545 Eigenvalues --- 0.53844 0.55755 0.56377 0.56507 0.68908 Eigenvalues --- 0.96032 Eigenvalue 1 is 3.18D-05 Eigenvector: D19 D23 D20 D24 D18 1 0.27009 0.26614 0.25780 0.25385 -0.25382 D17 D21 D12 D11 D15 1 -0.24936 0.24919 -0.24907 -0.24461 -0.23946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.69915416D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99021 1.16333 -1.38605 1.43928 -2.20677 Iteration 1 RMS(Cart)= 0.06822264 RMS(Int)= 0.00261713 Iteration 2 RMS(Cart)= 0.00335870 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91396 -0.00018 0.00128 0.00067 0.00195 2.91591 R2 2.86283 0.00003 0.00128 0.00010 0.00138 2.86421 R3 2.97375 -0.00006 -0.00077 0.00089 0.00013 2.97388 R4 2.06517 -0.00004 -0.00056 -0.00036 -0.00092 2.06425 R5 2.86496 -0.00015 -0.00121 -0.00007 -0.00128 2.86368 R6 2.07450 -0.00002 0.00045 -0.00003 0.00042 2.07492 R7 2.07137 -0.00007 0.00079 -0.00025 0.00054 2.07191 R8 2.64456 -0.00001 -0.00063 0.00024 -0.00039 2.64417 R9 2.65076 0.00006 -0.00035 0.00048 0.00012 2.65088 R10 2.63586 0.00008 -0.00052 0.00057 0.00005 2.63591 R11 2.05136 -0.00003 0.00096 0.00002 0.00098 2.05234 R12 2.64442 0.00006 -0.00029 0.00020 -0.00009 2.64433 R13 2.05589 -0.00001 -0.00013 -0.00009 -0.00022 2.05567 R14 2.64437 0.00009 -0.00012 0.00051 0.00038 2.64475 R15 2.58661 0.00000 -0.00013 0.00004 -0.00009 2.58652 R16 2.63289 0.00004 -0.00049 0.00016 -0.00033 2.63256 R17 2.05217 -0.00002 0.00001 -0.00012 -0.00011 2.05206 R18 2.05629 -0.00001 0.00006 -0.00015 -0.00008 2.05620 R19 1.83531 0.00000 0.00002 0.00001 0.00003 1.83534 R20 2.01441 0.00008 0.00463 0.00149 0.00612 2.02053 R21 1.93384 0.00007 -0.00105 0.00047 -0.00057 1.93326 R22 1.93097 0.00011 -0.00146 0.00101 -0.00045 1.93052 R23 2.40051 0.00001 0.00077 0.00055 0.00132 2.40183 R24 2.34568 0.00002 -0.00109 -0.00006 -0.00114 2.34454 A1 1.94190 0.00004 -0.00562 -0.00062 -0.00625 1.93565 A2 2.02002 -0.00008 -0.00534 -0.00180 -0.00715 2.01287 A3 1.92005 0.00001 -0.00068 0.00069 0.00003 1.92009 A4 1.82039 0.00007 0.00258 -0.00075 0.00177 1.82216 A5 1.85629 -0.00003 0.00617 0.00105 0.00721 1.86349 A6 1.89619 -0.00001 0.00411 0.00163 0.00573 1.90193 A7 1.99690 -0.00027 0.00270 0.00054 0.00324 2.00014 A8 1.88411 0.00002 -0.00256 -0.00072 -0.00328 1.88082 A9 1.90231 0.00011 -0.00066 0.00074 0.00007 1.90239 A10 1.88787 0.00012 0.00189 -0.00008 0.00182 1.88969 A11 1.92268 0.00005 -0.00088 -0.00045 -0.00133 1.92135 A12 1.86506 -0.00002 -0.00072 -0.00009 -0.00081 1.86425 A13 2.12512 -0.00004 -0.00120 -0.00067 -0.00188 2.12324 A14 2.10015 0.00000 0.00130 0.00054 0.00183 2.10198 A15 2.05769 0.00004 -0.00017 0.00011 -0.00006 2.05763 A16 2.11785 -0.00001 0.00053 0.00004 0.00058 2.11843 A17 2.08395 0.00003 0.00112 0.00007 0.00119 2.08514 A18 2.08132 -0.00002 -0.00163 -0.00011 -0.00173 2.07959 A19 2.09212 -0.00002 -0.00032 -0.00022 -0.00055 2.09157 A20 2.09715 0.00000 0.00009 0.00009 0.00018 2.09732 A21 2.09391 0.00002 0.00024 0.00014 0.00037 2.09429 A22 2.08878 0.00001 -0.00014 0.00020 0.00006 2.08885 A23 2.14305 0.00003 -0.00014 0.00022 0.00008 2.14313 A24 2.05135 -0.00004 0.00028 -0.00042 -0.00014 2.05120 A25 2.08849 -0.00002 0.00026 -0.00001 0.00024 2.08874 A26 2.08155 0.00001 -0.00023 0.00013 -0.00010 2.08145 A27 2.11309 0.00001 -0.00003 -0.00011 -0.00014 2.11295 A28 2.12141 -0.00001 -0.00017 -0.00011 -0.00028 2.12113 A29 2.08699 -0.00001 0.00032 0.00027 0.00059 2.08758 A30 2.07477 0.00002 -0.00016 -0.00015 -0.00031 2.07446 A31 1.90589 0.00001 -0.00006 0.00028 0.00022 1.90611 A32 1.74356 0.00008 -0.00382 -0.00159 -0.00543 1.73813 A33 1.97029 0.00002 0.00458 0.00271 0.00729 1.97758 A34 1.99725 -0.00011 -0.00201 -0.00266 -0.00468 1.99257 A35 1.90292 0.00000 0.00571 0.00370 0.00940 1.91232 A36 1.95891 -0.00004 -0.00338 -0.00288 -0.00631 1.95260 A37 1.88739 0.00005 -0.00084 0.00080 -0.00003 1.88736 A38 1.98741 -0.00004 0.00190 0.00016 0.00206 1.98947 A39 2.04219 -0.00004 -0.00198 0.00043 -0.00156 2.04063 A40 2.25345 0.00009 0.00015 -0.00057 -0.00042 2.25303 D1 -2.77272 -0.00002 -0.04407 -0.00667 -0.05072 -2.82344 D2 -0.67024 -0.00003 -0.04176 -0.00693 -0.04868 -0.71892 D3 1.34944 0.00002 -0.04434 -0.00704 -0.05136 1.29807 D4 1.43691 -0.00009 -0.03939 -0.00392 -0.04332 1.39359 D5 -2.74379 -0.00009 -0.03708 -0.00419 -0.04129 -2.78508 D6 -0.72412 -0.00005 -0.03966 -0.00429 -0.04397 -0.76809 D7 -0.72017 -0.00003 -0.04032 -0.00532 -0.04563 -0.76581 D8 1.38231 -0.00003 -0.03801 -0.00559 -0.04360 1.33871 D9 -2.88120 0.00002 -0.04060 -0.00569 -0.04628 -2.92748 D10 -2.37591 -0.00001 0.07262 0.02985 0.10248 -2.27343 D11 -0.35736 0.00004 0.07892 0.03433 0.11325 -0.24411 D12 1.81146 0.00003 0.07996 0.03552 0.11546 1.92692 D13 -0.18628 -0.00003 0.06446 0.02678 0.09125 -0.09503 D14 1.83227 0.00001 0.07076 0.03126 0.10202 1.93429 D15 -2.28210 0.00001 0.07181 0.03245 0.10423 -2.17787 D16 1.81646 -0.00003 0.07279 0.02872 0.10153 1.91800 D17 -2.44818 0.00002 0.07910 0.03319 0.11230 -2.33587 D18 -0.27936 0.00001 0.08014 0.03438 0.11452 -0.16485 D19 2.29925 0.00001 -0.07963 -0.02728 -0.10691 2.19234 D20 -0.85821 0.00003 -0.07564 -0.02593 -0.10156 -0.95977 D21 0.15997 -0.00004 -0.07115 -0.02484 -0.09599 0.06399 D22 -2.99748 -0.00003 -0.06715 -0.02349 -0.09064 -3.08812 D23 -1.81442 -0.00004 -0.08113 -0.02636 -0.10750 -1.92192 D24 1.31131 -0.00003 -0.07714 -0.02501 -0.10216 1.20915 D25 -1.75058 -0.00004 -0.05279 -0.01253 -0.06531 -1.81589 D26 1.41463 -0.00008 -0.04900 -0.01136 -0.06035 1.35427 D27 2.43221 0.00002 -0.05262 -0.01190 -0.06453 2.36768 D28 -0.68576 -0.00002 -0.04883 -0.01074 -0.05957 -0.74534 D29 0.39950 -0.00005 -0.05236 -0.01151 -0.06387 0.33564 D30 -2.71847 -0.00009 -0.04857 -0.01035 -0.05891 -2.77738 D31 -3.11717 -0.00005 0.00173 0.00028 0.00200 -3.11517 D32 0.03688 -0.00005 -0.00207 0.00027 -0.00180 0.03508 D33 0.00135 -0.00002 -0.00195 -0.00085 -0.00281 -0.00145 D34 -3.12777 -0.00002 -0.00576 -0.00086 -0.00661 -3.13438 D35 3.12397 0.00005 -0.00163 -0.00063 -0.00226 3.12171 D36 -0.01029 0.00002 -0.00164 -0.00066 -0.00230 -0.01259 D37 0.00510 0.00001 0.00203 0.00050 0.00254 0.00764 D38 -3.12916 -0.00002 0.00202 0.00047 0.00250 -3.12666 D39 -0.00493 0.00000 0.00020 0.00057 0.00077 -0.00416 D40 3.13679 0.00001 -0.00023 0.00097 0.00073 3.13752 D41 3.12422 0.00001 0.00400 0.00057 0.00458 3.12879 D42 -0.01725 0.00001 0.00357 0.00097 0.00454 -0.01270 D43 0.00212 0.00001 0.00154 0.00009 0.00163 0.00375 D44 3.14010 0.00002 0.00114 -0.00004 0.00110 3.14121 D45 -3.13960 0.00000 0.00197 -0.00031 0.00166 -3.13794 D46 -0.00162 0.00001 0.00158 -0.00044 0.00114 -0.00048 D47 0.00416 -0.00001 -0.00146 -0.00043 -0.00189 0.00227 D48 3.13486 0.00001 -0.00113 -0.00016 -0.00128 3.13358 D49 -3.13401 -0.00002 -0.00109 -0.00031 -0.00139 -3.13540 D50 -0.00331 0.00000 -0.00075 -0.00003 -0.00079 -0.00409 D51 -0.00215 0.00001 0.00203 0.00036 0.00239 0.00024 D52 3.13591 0.00001 0.00165 0.00023 0.00188 3.13778 D53 -0.00789 0.00000 -0.00035 0.00013 -0.00022 -0.00811 D54 3.12642 0.00003 -0.00034 0.00016 -0.00018 3.12624 D55 -3.13839 -0.00002 -0.00069 -0.00015 -0.00084 -3.13923 D56 -0.00408 0.00001 -0.00068 -0.00012 -0.00080 -0.00488 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.315301 0.001800 NO RMS Displacement 0.068374 0.001200 NO Predicted change in Energy=-3.016181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027492 0.002194 -0.003926 2 6 0 0.001194 0.038597 1.538410 3 6 0 1.390244 0.024362 2.144020 4 6 0 1.924009 -1.128708 2.730011 5 6 0 3.190969 -1.127000 3.313489 6 6 0 3.955432 0.045048 3.314535 7 6 0 3.440027 1.209158 2.733220 8 6 0 2.169764 1.190489 2.161568 9 1 0 1.776291 2.106780 1.726205 10 1 0 4.036084 2.116779 2.744532 11 8 0 5.204498 0.114900 3.869845 12 1 0 5.439442 -0.752489 4.238228 13 1 0 3.585216 -2.033808 3.766929 14 1 0 1.345190 -2.047649 2.724812 15 1 0 -0.505709 0.957513 1.861285 16 1 0 -0.587292 -0.801260 1.926270 17 7 0 -1.372707 0.460549 -0.530774 18 1 0 -1.580759 -0.339988 -1.208329 19 1 0 -2.098348 0.497208 0.189440 20 1 0 -1.349868 1.364828 -1.005535 21 6 0 0.181666 -1.418434 -0.647844 22 8 0 -0.738451 -1.760330 -1.455256 23 8 0 1.204147 -2.039307 -0.318714 24 1 0 0.719844 0.688796 -0.408035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543032 0.000000 3 C 2.573739 1.515396 0.000000 4 C 3.544249 2.545531 1.399236 0.000000 5 C 4.758026 3.831995 2.436371 1.394861 0.000000 6 C 5.184370 4.334819 2.819702 2.417861 1.399322 7 C 4.579565 3.824050 2.439777 2.786385 2.419995 8 C 3.305955 2.533353 1.402787 2.400458 2.782182 9 H 3.267456 2.731963 2.158718 3.390845 3.870157 10 H 5.342110 4.696159 3.426265 3.872242 3.400005 11 O 6.510954 5.702261 4.187505 3.688819 2.430256 12 H 6.960803 6.122857 4.624415 3.843765 2.459885 13 H 5.605025 4.701741 3.418743 2.157317 1.087814 14 H 3.678603 2.750690 2.152343 1.086053 2.145002 15 H 2.149496 1.098000 2.131982 3.318212 4.485478 16 H 2.164387 1.096408 2.154000 2.657039 4.038037 17 N 1.515673 2.519360 3.870230 4.901714 6.174610 18 H 1.995073 3.192253 4.494202 5.330666 6.620847 19 H 2.137960 2.537345 4.026690 5.027669 6.354101 20 H 2.146781 3.171106 4.384604 5.557903 6.744062 21 C 1.573709 2.633479 3.367020 3.811771 4.983271 22 O 2.391300 3.570049 4.546565 5.000410 6.211472 23 O 2.404944 3.035407 3.218450 3.262226 4.239418 24 H 1.092354 2.174366 2.721010 3.821082 4.822170 6 7 8 9 10 6 C 0.000000 7 C 1.399543 0.000000 8 C 2.414535 1.393092 0.000000 9 H 3.394434 2.141921 1.088095 0.000000 10 H 2.150227 1.085904 2.163565 2.478660 0.000000 11 O 1.368727 2.366997 3.644820 4.507259 2.576633 12 H 1.921344 3.179743 4.333414 5.282457 3.526079 13 H 2.159482 3.406826 3.869985 4.957946 4.298365 14 H 3.397133 3.872364 3.388614 4.294455 4.958201 15 H 4.779780 4.048757 2.702333 2.558629 4.769896 16 H 4.824921 4.572992 3.409368 3.752766 5.528120 17 N 6.583928 5.863147 4.508949 4.209539 6.536494 18 H 7.159187 6.568406 5.269249 5.086054 7.294501 19 H 6.827804 6.136064 4.752547 4.468243 6.839792 20 H 6.967856 6.078291 4.738010 4.217318 6.605824 21 C 5.664233 5.380776 4.318774 4.539391 6.233978 22 O 6.931294 6.619734 5.499679 5.603585 7.447576 23 O 5.011447 4.986581 4.185188 4.658228 5.888667 24 H 4.974029 4.187799 2.992796 2.771596 4.793252 11 12 13 14 15 11 O 0.000000 12 H 0.971220 0.000000 13 H 2.692510 2.302619 0.000000 14 H 4.569680 4.553105 2.470611 0.000000 15 H 6.111528 6.627125 5.414346 3.633524 0.000000 16 H 6.177513 6.455158 4.724090 2.434264 1.761863 17 N 7.921146 8.403584 7.019478 4.927156 2.592413 18 H 8.487313 8.894850 7.369499 5.191038 3.501681 19 H 8.186763 8.647121 7.176863 4.976179 2.354452 20 H 8.263859 8.835995 7.660430 5.729208 3.016151 21 C 6.927443 7.208425 5.608303 3.622776 3.523255 22 O 8.197063 8.461553 6.785286 4.679432 4.294215 23 O 6.179599 6.352901 4.728848 3.046804 4.081290 24 H 6.224286 6.777881 5.749196 4.206415 2.593068 16 17 18 19 20 16 H 0.000000 17 N 2.871603 0.000000 18 H 3.320460 1.069217 0.000000 19 H 2.643082 1.023038 1.709548 0.000000 20 H 3.724102 1.021586 1.732291 1.655582 0.000000 21 C 2.756494 2.441384 2.140871 3.093410 3.196886 22 O 3.518151 2.487821 1.669678 3.106577 3.216005 23 O 3.127614 3.596447 3.381538 4.195069 4.310783 24 H 3.062328 2.108538 2.644171 2.887193 2.257815 21 22 23 24 21 C 0.000000 22 O 1.270993 0.000000 23 O 1.240677 2.267872 0.000000 24 H 2.188050 3.036695 2.772197 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004239 -0.558350 -0.221643 2 6 0 0.968549 -0.814952 0.893010 3 6 0 -0.460042 -0.477565 0.516549 4 6 0 -1.088984 0.680936 0.985769 5 6 0 -2.414302 0.970166 0.660936 6 6 0 -3.138560 0.093415 -0.154453 7 6 0 -2.527803 -1.070712 -0.634561 8 6 0 -1.205531 -1.346710 -0.293787 9 1 0 -0.748415 -2.262693 -0.662529 10 1 0 -3.098561 -1.750016 -1.260634 11 8 0 -4.441101 0.317287 -0.510379 12 1 0 -4.742806 1.149881 -0.111594 13 1 0 -2.885077 1.874735 1.039702 14 1 0 -0.533568 1.375141 1.609551 15 1 0 1.013456 -1.880757 1.153103 16 1 0 1.263462 -0.257010 1.789579 17 7 0 3.290110 -1.313072 0.050746 18 1 0 3.993997 -0.519169 -0.081492 19 1 0 3.354057 -1.672020 1.006609 20 1 0 3.464677 -2.087570 -0.592150 21 6 0 2.457250 0.939549 -0.387891 22 8 0 3.715778 1.108028 -0.331789 23 8 0 1.562474 1.780723 -0.564186 24 1 0 1.621908 -0.921988 -1.178109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9274917 0.3867056 0.3497761 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.9342204012 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008503 -0.000055 -0.003880 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10830000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 1831 1642. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-13 for 1390 1358. Error on total polarization charges = 0.00594 SCF Done: E(RB3LYP) = -630.014837448 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000115459 0.000228439 0.000075739 2 6 -0.000208467 -0.000068568 -0.000040563 3 6 -0.000013883 -0.000058041 -0.000056293 4 6 -0.000067079 -0.000032595 -0.000159835 5 6 0.000122511 0.000018870 0.000036701 6 6 0.000012258 -0.000133149 0.000049830 7 6 -0.000029507 0.000055837 -0.000033398 8 6 0.000038515 0.000082921 -0.000005986 9 1 -0.000024268 -0.000015041 -0.000031274 10 1 0.000006722 0.000001922 0.000010611 11 8 -0.000015073 0.000001090 0.000003433 12 1 0.000004637 -0.000008016 -0.000005752 13 1 0.000005100 -0.000032475 -0.000004765 14 1 -0.000011701 -0.000011691 0.000040401 15 1 0.000005731 0.000001107 0.000014019 16 1 0.000022544 0.000035084 -0.000038346 17 7 0.000168036 -0.000672347 -0.000128361 18 1 -0.000126363 0.000166684 0.000045887 19 1 -0.000084834 0.000066897 0.000099735 20 1 0.000041904 0.000085405 -0.000135311 21 6 -0.000106223 0.000000484 -0.000100308 22 8 -0.000056885 0.000341842 0.000148113 23 8 0.000180386 -0.000073789 0.000161726 24 1 0.000020482 0.000019128 0.000053998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672347 RMS 0.000120245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000476374 RMS 0.000103491 Search for a local minimum. Step number 23 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 20 21 22 23 DE= -1.45D-05 DEPred=-3.02D-05 R= 4.82D-01 Trust test= 4.82D-01 RLast= 4.54D-01 DXMaxT set to 1.06D-01 ITU= 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 Eigenvalues --- 0.00003 0.00129 0.00201 0.00787 0.01767 Eigenvalues --- 0.02074 0.02212 0.02713 0.02772 0.02832 Eigenvalues --- 0.02836 0.02845 0.02852 0.02873 0.03234 Eigenvalues --- 0.03970 0.04391 0.05053 0.05447 0.05708 Eigenvalues --- 0.06575 0.07669 0.09224 0.12945 0.13812 Eigenvalues --- 0.14459 0.15425 0.15922 0.15970 0.15991 Eigenvalues --- 0.16010 0.16039 0.16540 0.19776 0.21833 Eigenvalues --- 0.22439 0.23534 0.23967 0.24842 0.25010 Eigenvalues --- 0.25210 0.27051 0.29428 0.30229 0.31923 Eigenvalues --- 0.32007 0.32155 0.32292 0.32647 0.33225 Eigenvalues --- 0.33262 0.33299 0.34932 0.37490 0.42021 Eigenvalues --- 0.50351 0.50611 0.52587 0.53159 0.53349 Eigenvalues --- 0.55634 0.55977 0.56433 0.57654 0.71193 Eigenvalues --- 0.96309 Eigenvalue 1 is 2.60D-05 Eigenvector: D12 D11 D18 D17 D10 1 -0.29116 -0.28556 -0.28403 -0.27843 -0.25537 D15 D16 D14 D23 D19 1 -0.25117 -0.24824 -0.24556 0.24518 0.24267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.35013061D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60267 0.60496 0.77657 -2.23141 1.24721 Iteration 1 RMS(Cart)= 0.05419106 RMS(Int)= 0.00078856 Iteration 2 RMS(Cart)= 0.00129890 RMS(Int)= 0.00001089 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91591 -0.00023 0.00023 0.00198 0.00221 2.91812 R2 2.86421 -0.00007 -0.00007 0.00017 0.00010 2.86430 R3 2.97388 -0.00031 0.00000 0.00041 0.00041 2.97429 R4 2.06425 0.00000 0.00073 -0.00082 -0.00010 2.06415 R5 2.86368 -0.00004 0.00130 -0.00038 0.00092 2.86460 R6 2.07492 0.00000 -0.00054 -0.00019 -0.00073 2.07419 R7 2.07191 -0.00005 -0.00022 -0.00022 -0.00044 2.07147 R8 2.64417 0.00002 0.00033 0.00066 0.00098 2.64516 R9 2.65088 0.00004 -0.00030 0.00071 0.00041 2.65129 R10 2.63591 0.00011 -0.00044 0.00073 0.00029 2.63619 R11 2.05234 0.00001 -0.00091 0.00018 -0.00072 2.05162 R12 2.64433 -0.00003 -0.00017 0.00056 0.00038 2.64472 R13 2.05567 0.00002 0.00015 -0.00020 -0.00005 2.05562 R14 2.64475 0.00011 -0.00069 0.00077 0.00008 2.64484 R15 2.58652 -0.00001 -0.00010 0.00007 -0.00003 2.58649 R16 2.63256 0.00001 -0.00006 0.00041 0.00036 2.63292 R17 2.05206 0.00001 0.00010 -0.00024 -0.00014 2.05193 R18 2.05620 0.00001 0.00001 -0.00029 -0.00028 2.05592 R19 1.83534 0.00000 -0.00002 0.00003 0.00001 1.83535 R20 2.02053 -0.00012 -0.00357 0.00321 -0.00036 2.02017 R21 1.93326 0.00013 -0.00018 0.00095 0.00077 1.93404 R22 1.93052 0.00013 -0.00157 0.00203 0.00046 1.93098 R23 2.40183 -0.00015 -0.00122 0.00089 -0.00033 2.40150 R24 2.34454 0.00023 0.00076 -0.00061 0.00015 2.34468 A1 1.93565 0.00022 0.00324 -0.00121 0.00203 1.93768 A2 2.01287 -0.00007 0.00327 -0.00497 -0.00169 2.01118 A3 1.92009 -0.00005 0.00026 0.00120 0.00143 1.92152 A4 1.82216 -0.00022 -0.00095 -0.00158 -0.00248 1.81968 A5 1.86349 0.00004 -0.00315 0.00246 -0.00067 1.86282 A6 1.90193 0.00009 -0.00335 0.00457 0.00124 1.90317 A7 2.00014 -0.00044 0.00048 0.00186 0.00233 2.00248 A8 1.88082 0.00015 0.00221 -0.00075 0.00147 1.88229 A9 1.90239 0.00009 -0.00051 -0.00020 -0.00071 1.90167 A10 1.88969 0.00014 -0.00283 0.00059 -0.00225 1.88744 A11 1.92135 0.00013 0.00076 -0.00124 -0.00048 1.92087 A12 1.86425 -0.00005 -0.00012 -0.00039 -0.00051 1.86373 A13 2.12324 -0.00001 0.00132 -0.00115 0.00017 2.12342 A14 2.10198 -0.00002 -0.00123 0.00105 -0.00018 2.10180 A15 2.05763 0.00003 -0.00007 0.00004 -0.00004 2.05759 A16 2.11843 0.00000 -0.00047 0.00018 -0.00028 2.11815 A17 2.08514 0.00002 -0.00135 0.00016 -0.00118 2.08396 A18 2.07959 -0.00002 0.00175 -0.00034 0.00142 2.08101 A19 2.09157 -0.00002 0.00055 -0.00036 0.00019 2.09176 A20 2.09732 0.00000 -0.00016 0.00017 0.00001 2.09734 A21 2.09429 0.00002 -0.00039 0.00018 -0.00020 2.09408 A22 2.08885 0.00001 -0.00018 0.00023 0.00006 2.08890 A23 2.14313 0.00001 -0.00013 0.00023 0.00010 2.14323 A24 2.05120 -0.00003 0.00031 -0.00046 -0.00015 2.05105 A25 2.08874 0.00001 -0.00003 0.00004 0.00001 2.08875 A26 2.08145 -0.00001 0.00001 0.00005 0.00006 2.08151 A27 2.11295 0.00000 0.00001 -0.00009 -0.00008 2.11287 A28 2.12113 -0.00003 0.00021 -0.00013 0.00007 2.12120 A29 2.08758 -0.00003 -0.00008 0.00033 0.00025 2.08783 A30 2.07446 0.00005 -0.00014 -0.00021 -0.00034 2.07411 A31 1.90611 0.00001 -0.00048 0.00066 0.00018 1.90629 A32 1.73813 0.00024 0.00463 -0.00260 0.00205 1.74018 A33 1.97758 0.00000 -0.00366 0.00343 -0.00023 1.97735 A34 1.99257 -0.00007 0.00283 -0.00318 -0.00034 1.99224 A35 1.91232 -0.00008 -0.00567 0.00613 0.00045 1.91277 A36 1.95260 -0.00010 0.00261 -0.00460 -0.00193 1.95067 A37 1.88736 0.00002 -0.00080 0.00086 0.00005 1.88741 A38 1.98947 -0.00048 -0.00098 0.00052 -0.00046 1.98901 A39 2.04063 0.00013 0.00135 0.00008 0.00144 2.04207 A40 2.25303 0.00034 -0.00040 -0.00056 -0.00096 2.25207 D1 -2.82344 -0.00015 0.05443 -0.02102 0.03340 -2.79004 D2 -0.71892 -0.00015 0.05272 -0.01962 0.03310 -0.68582 D3 1.29807 -0.00008 0.05349 -0.02058 0.03290 1.33097 D4 1.39359 0.00002 0.05090 -0.01463 0.03628 1.42987 D5 -2.78508 0.00003 0.04919 -0.01323 0.03598 -2.74910 D6 -0.76809 0.00010 0.04996 -0.01419 0.03578 -0.73231 D7 -0.76581 0.00000 0.05270 -0.01798 0.03472 -0.73108 D8 1.33871 0.00000 0.05099 -0.01657 0.03442 1.37313 D9 -2.92748 0.00007 0.05176 -0.01753 0.03423 -2.89326 D10 -2.27343 0.00008 -0.06409 0.05985 -0.00426 -2.27769 D11 -0.24411 0.00012 -0.06955 0.06687 -0.00268 -0.24679 D12 1.92692 0.00008 -0.07139 0.06829 -0.00308 1.92384 D13 -0.09503 -0.00002 -0.05881 0.05208 -0.00673 -0.10176 D14 1.93429 0.00002 -0.06426 0.05911 -0.00515 1.92914 D15 -2.17787 -0.00002 -0.06611 0.06053 -0.00555 -2.18343 D16 1.91800 -0.00001 -0.06429 0.05757 -0.00674 1.91125 D17 -2.33587 0.00004 -0.06975 0.06460 -0.00516 -2.34103 D18 -0.16485 0.00000 -0.07159 0.06602 -0.00556 -0.17041 D19 2.19234 0.00004 0.06841 -0.05446 0.01395 2.20629 D20 -0.95977 0.00009 0.06639 -0.05002 0.01638 -0.94340 D21 0.06399 -0.00004 0.06302 -0.04883 0.01417 0.07816 D22 -3.08812 0.00001 0.06100 -0.04439 0.01660 -3.07152 D23 -1.92192 -0.00001 0.06845 -0.05285 0.01561 -1.90631 D24 1.20915 0.00004 0.06643 -0.04840 0.01804 1.22719 D25 -1.81589 0.00007 0.06996 -0.00707 0.06288 -1.75301 D26 1.35427 0.00003 0.06940 -0.00480 0.06460 1.41888 D27 2.36768 0.00006 0.06887 -0.00775 0.06112 2.42881 D28 -0.74534 0.00002 0.06831 -0.00547 0.06284 -0.68249 D29 0.33564 -0.00003 0.07023 -0.00694 0.06329 0.39892 D30 -2.77738 -0.00007 0.06967 -0.00466 0.06501 -2.71238 D31 -3.11517 -0.00002 0.00120 0.00205 0.00325 -3.11192 D32 0.03508 -0.00004 0.00640 0.00103 0.00744 0.04252 D33 -0.00145 0.00001 0.00172 -0.00015 0.00157 0.00012 D34 -3.13438 0.00000 0.00693 -0.00118 0.00575 -3.12863 D35 3.12171 0.00002 -0.00152 -0.00258 -0.00409 3.11762 D36 -0.01259 0.00001 -0.00005 -0.00145 -0.00149 -0.01408 D37 0.00764 -0.00002 -0.00208 -0.00037 -0.00244 0.00520 D38 -3.12666 -0.00002 -0.00061 0.00077 0.00016 -3.12650 D39 -0.00416 0.00000 0.00041 0.00051 0.00093 -0.00324 D40 3.13752 0.00000 0.00012 0.00024 0.00036 3.13788 D41 3.12879 0.00002 -0.00481 0.00154 -0.00326 3.12553 D42 -0.01270 0.00001 -0.00511 0.00127 -0.00383 -0.01653 D43 0.00375 -0.00001 -0.00226 -0.00036 -0.00262 0.00113 D44 3.14121 0.00000 -0.00202 -0.00066 -0.00269 3.13852 D45 -3.13794 -0.00001 -0.00196 -0.00009 -0.00205 -3.13999 D46 -0.00048 0.00000 -0.00173 -0.00040 -0.00212 -0.00260 D47 0.00227 0.00000 0.00191 -0.00014 0.00177 0.00404 D48 3.13358 0.00001 0.00087 -0.00033 0.00054 3.13412 D49 -3.13540 0.00000 0.00170 0.00014 0.00184 -3.13356 D50 -0.00409 0.00000 0.00065 -0.00004 0.00061 -0.00348 D51 0.00024 0.00000 -0.00302 -0.00019 -0.00321 -0.00297 D52 3.13778 0.00001 -0.00280 -0.00049 -0.00328 3.13450 D53 -0.00811 0.00001 0.00028 0.00051 0.00079 -0.00732 D54 3.12624 0.00002 -0.00118 -0.00061 -0.00179 3.12445 D55 -3.13923 0.00001 0.00134 0.00070 0.00204 -3.13719 D56 -0.00488 0.00001 -0.00012 -0.00042 -0.00054 -0.00541 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.183280 0.001800 NO RMS Displacement 0.054148 0.001200 NO Predicted change in Energy=-2.577788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023193 -0.025346 -0.009723 2 6 0 0.008248 0.044567 1.532575 3 6 0 1.397139 0.032772 2.139820 4 6 0 1.950642 -1.131382 2.685435 5 6 0 3.215366 -1.127099 3.274095 6 6 0 3.957091 0.058717 3.322629 7 6 0 3.422712 1.233197 2.780522 8 6 0 2.155376 1.211592 2.202059 9 1 0 1.746560 2.135861 1.799289 10 1 0 4.001192 2.150870 2.828166 11 8 0 5.201257 0.132359 3.888315 12 1 0 5.449776 -0.742427 4.229287 13 1 0 3.625400 -2.042382 3.695292 14 1 0 1.390222 -2.060104 2.639763 15 1 0 -0.490170 0.973762 1.837428 16 1 0 -0.586669 -0.781702 1.938715 17 7 0 -1.347868 0.475626 -0.549800 18 1 0 -1.587650 -0.327946 -1.212823 19 1 0 -2.073006 0.556428 0.167899 20 1 0 -1.287419 1.368542 -1.042937 21 6 0 0.122798 -1.469189 -0.619025 22 8 0 -0.803474 -1.783015 -1.430516 23 8 0 1.107159 -2.134577 -0.261587 24 1 0 0.751900 0.619102 -0.430491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544203 0.000000 3 C 2.577064 1.515883 0.000000 4 C 3.518980 2.546534 1.399757 0.000000 5 C 4.741897 3.832922 2.436767 1.395014 0.000000 6 C 5.191752 4.335648 2.820118 2.418303 1.399525 7 C 4.609085 3.824758 2.440178 2.786982 2.420249 8 C 3.341880 2.533834 1.403002 2.401062 2.782502 9 H 3.327968 2.732467 2.158944 3.391428 3.870317 10 H 5.383791 4.696665 3.426551 3.872764 3.400214 11 O 6.520310 5.703030 4.187895 3.689235 2.430487 12 H 6.959655 6.123875 4.625006 3.844308 2.460275 13 H 5.577437 4.702817 3.419197 2.157440 1.087786 14 H 3.627363 2.750519 2.151772 1.085670 2.145699 15 H 2.151337 1.097615 2.130455 3.332914 4.495401 16 H 2.164715 1.096173 2.153904 2.667923 4.044503 17 N 1.515725 2.522132 3.868493 4.891768 6.165550 18 H 1.996633 3.197322 4.503254 5.325546 6.621181 19 H 2.138164 2.540859 4.025493 5.037503 6.359999 20 H 2.146793 3.172527 4.372765 5.534927 6.718635 21 C 1.573926 2.633242 3.389847 3.791383 4.983712 22 O 2.391003 3.574754 4.570239 4.995081 6.222111 23 O 2.406239 3.029075 3.247807 3.225338 4.237994 24 H 1.092303 2.176405 2.714151 3.769638 4.779314 6 7 8 9 10 6 C 0.000000 7 C 1.399587 0.000000 8 C 2.414741 1.393280 0.000000 9 H 3.394339 2.141753 1.087947 0.000000 10 H 2.150242 1.085832 2.163628 2.478341 0.000000 11 O 1.368712 2.366911 3.644941 4.506992 2.576520 12 H 1.921450 3.179780 4.333696 5.282352 3.526004 13 H 2.159517 3.406950 3.870280 4.958083 4.298429 14 H 3.397723 3.872552 3.388369 4.294124 4.958322 15 H 4.777160 4.033285 2.681126 2.520892 4.747576 16 H 4.823616 4.565478 3.400203 3.738392 5.517206 17 N 6.581194 5.867146 4.515207 4.224937 6.544428 18 H 7.173840 6.594521 5.295455 5.124463 7.328661 19 H 6.823643 6.122641 4.737748 4.443549 6.820201 20 H 6.948287 6.068154 4.733653 4.227536 6.600521 21 C 5.707270 5.454287 4.390498 4.634785 6.326918 22 O 6.974765 6.685136 5.560402 5.682597 7.529717 23 O 5.077327 5.094911 4.285459 4.784630 6.023874 24 H 4.967212 4.221488 3.041564 2.874339 4.850058 11 12 13 14 15 11 O 0.000000 12 H 0.971224 0.000000 13 H 2.692597 2.302907 0.000000 14 H 4.570532 4.554430 2.471938 0.000000 15 H 6.107900 6.629424 5.430166 3.658410 0.000000 16 H 6.175478 6.456542 4.734597 2.456396 1.761029 17 N 7.918695 8.398291 7.006752 4.909214 2.585081 18 H 8.504278 8.905825 7.362390 5.168222 3.493270 19 H 8.181456 8.647205 7.188056 4.995028 2.338132 20 H 8.243076 8.811489 7.630270 5.699794 3.014624 21 C 6.976518 7.239545 5.586601 3.546159 3.518224 22 O 8.247146 8.498196 6.779094 4.632090 4.286891 23 O 6.254784 6.400340 4.691155 2.916077 4.076652 24 H 6.219789 6.755541 5.688813 4.124568 2.609976 16 17 18 19 20 16 H 0.000000 17 N 2.890157 0.000000 18 H 3.337671 1.069028 0.000000 19 H 2.671251 1.023447 1.709994 0.000000 20 H 3.742305 1.021830 1.731204 1.656140 0.000000 21 C 2.741900 2.439253 2.140249 3.089325 3.197050 22 O 3.521556 2.484650 1.667198 3.104776 3.211967 23 O 3.088795 3.594911 3.380941 4.188008 4.314667 24 H 3.060581 2.108043 2.642430 2.888267 2.257337 21 22 23 24 21 C 0.000000 22 O 1.270821 0.000000 23 O 1.240754 2.267269 0.000000 24 H 2.189126 3.031403 2.781634 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.998140 -0.554781 -0.230651 2 6 0 0.959178 -0.805481 0.883920 3 6 0 -0.469706 -0.468146 0.506564 4 6 0 -1.073409 0.728377 0.910537 5 6 0 -2.399952 1.016820 0.589371 6 6 0 -3.151548 0.100400 -0.154905 7 6 0 -2.565837 -1.100820 -0.570666 8 6 0 -1.241551 -1.374864 -0.235415 9 1 0 -0.804898 -2.319773 -0.551815 10 1 0 -3.157390 -1.809982 -1.141793 11 8 0 -4.457591 0.319959 -0.500477 12 1 0 -4.741529 1.179234 -0.147915 13 1 0 -2.850797 1.951244 0.916280 14 1 0 -0.495034 1.453007 1.475405 15 1 0 1.000468 -1.869785 1.149084 16 1 0 1.254175 -0.244735 1.778423 17 7 0 3.266322 -1.346108 0.020229 18 1 0 3.990730 -0.569908 -0.104548 19 1 0 3.327087 -1.722858 0.969866 20 1 0 3.416769 -2.113999 -0.636921 21 6 0 2.490561 0.933961 -0.366348 22 8 0 3.753998 1.065224 -0.327817 23 8 0 1.618189 1.805629 -0.502839 24 1 0 1.604142 -0.888977 -1.193046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9366936 0.3852413 0.3456022 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.1831243182 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.36D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006170 -0.000164 0.003607 Ang= 0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 1260. Iteration 1 A*A^-1 deviation from orthogonality is 6.82D-15 for 1839 1646. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 4.51D-14 for 1648 1592. Error on total polarization charges = 0.00595 SCF Done: E(RB3LYP) = -630.014817161 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000127661 -0.000095079 0.000242942 2 6 -0.000083217 0.000001613 -0.000232103 3 6 -0.000046486 -0.000214620 -0.000006046 4 6 0.000060371 0.000128166 -0.000363049 5 6 -0.000035647 0.000124476 -0.000084441 6 6 -0.000053682 -0.000049057 0.000005403 7 6 -0.000039547 -0.000144108 -0.000018295 8 6 -0.000008661 -0.000133835 0.000086087 9 1 -0.000099384 0.000006516 -0.000136265 10 1 0.000042008 0.000040543 0.000000721 11 8 -0.000031221 -0.000011293 -0.000035864 12 1 -0.000015592 0.000000840 -0.000030217 13 1 0.000004524 -0.000074042 0.000029382 14 1 -0.000026267 0.000025195 0.000115712 15 1 0.000012021 0.000100341 -0.000031066 16 1 -0.000025341 -0.000015197 -0.000092309 17 7 -0.000139008 0.000026049 0.000132255 18 1 0.000047433 0.000040108 0.000042304 19 1 0.000132920 0.000048796 -0.000147887 20 1 0.000035601 0.000062542 0.000112969 21 6 -0.000178438 -0.000038586 0.000001196 22 8 -0.000039289 0.000072428 -0.000074613 23 8 0.000538849 0.000116037 0.000356198 24 1 0.000075712 -0.000017830 0.000126986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538849 RMS 0.000123672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308801 RMS 0.000222144 Search for a local minimum. Step number 24 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 2.03D-05 DEPred=-2.58D-05 R=-7.87D-01 Trust test=-7.87D-01 RLast= 1.92D-01 DXMaxT set to 5.30D-02 ITU= -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 Eigenvalues --- 0.00007 0.00123 0.00194 0.00598 0.01909 Eigenvalues --- 0.02024 0.02214 0.02717 0.02780 0.02831 Eigenvalues --- 0.02839 0.02846 0.02850 0.02872 0.03303 Eigenvalues --- 0.03965 0.04319 0.05041 0.05376 0.05810 Eigenvalues --- 0.06597 0.07488 0.09235 0.12954 0.13664 Eigenvalues --- 0.13905 0.15361 0.15937 0.15970 0.15988 Eigenvalues --- 0.16010 0.16039 0.16597 0.19453 0.21803 Eigenvalues --- 0.22397 0.23431 0.23969 0.24797 0.25123 Eigenvalues --- 0.25213 0.27045 0.29459 0.30238 0.31741 Eigenvalues --- 0.31983 0.32051 0.32294 0.32659 0.33202 Eigenvalues --- 0.33255 0.33298 0.35545 0.38165 0.44523 Eigenvalues --- 0.50353 0.50655 0.52757 0.53207 0.54066 Eigenvalues --- 0.55814 0.56194 0.56439 0.58484 0.71684 Eigenvalues --- 0.96741 Eigenvalue 1 is 7.08D-05 Eigenvector: D12 D18 D11 D17 D10 1 0.27944 0.27442 0.27433 0.26930 0.24579 D15 D23 D16 D14 D19 1 0.24532 -0.24318 0.24076 0.24021 -0.23856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.17698812D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70979 0.19552 -0.14286 0.96191 -0.72436 Iteration 1 RMS(Cart)= 0.05824844 RMS(Int)= 0.00129349 Iteration 2 RMS(Cart)= 0.00194519 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91812 -0.00083 -0.00127 0.00021 -0.00106 2.91706 R2 2.86430 -0.00006 0.00053 -0.00039 0.00014 2.86444 R3 2.97429 -0.00021 -0.00092 0.00040 -0.00052 2.97377 R4 2.06415 -0.00001 -0.00022 -0.00013 -0.00035 2.06381 R5 2.86460 -0.00039 -0.00112 -0.00014 -0.00126 2.86334 R6 2.07419 0.00007 0.00053 0.00017 0.00070 2.07489 R7 2.07147 -0.00001 0.00041 0.00014 0.00055 2.07201 R8 2.64516 -0.00027 -0.00092 0.00010 -0.00082 2.64434 R9 2.65129 -0.00023 -0.00027 0.00002 -0.00025 2.65104 R10 2.63619 -0.00012 -0.00021 0.00002 -0.00019 2.63601 R11 2.05162 -0.00002 0.00082 -0.00009 0.00073 2.05235 R12 2.64472 -0.00010 -0.00033 0.00005 -0.00028 2.64444 R13 2.05562 0.00007 -0.00006 0.00005 -0.00001 2.05561 R14 2.64484 -0.00006 0.00007 0.00004 0.00011 2.64495 R15 2.58649 -0.00007 0.00003 -0.00008 -0.00005 2.58644 R16 2.63292 -0.00005 -0.00036 0.00007 -0.00029 2.63263 R17 2.05193 0.00006 0.00002 0.00005 0.00007 2.05199 R18 2.05592 0.00010 0.00014 0.00003 0.00017 2.05610 R19 1.83535 -0.00002 0.00000 0.00000 0.00000 1.83535 R20 2.02017 -0.00006 0.00277 0.00029 0.00306 2.02323 R21 1.93404 -0.00019 -0.00070 -0.00006 -0.00076 1.93327 R22 1.93098 0.00000 -0.00080 0.00049 -0.00032 1.93066 R23 2.40150 0.00006 0.00058 0.00022 0.00080 2.40230 R24 2.34468 0.00047 -0.00072 0.00046 -0.00025 2.34443 A1 1.93768 0.00005 -0.00229 -0.00101 -0.00331 1.93437 A2 2.01118 -0.00048 -0.00254 -0.00069 -0.00323 2.00795 A3 1.92152 0.00004 -0.00114 0.00004 -0.00107 1.92045 A4 1.81968 0.00056 0.00223 0.00018 0.00236 1.82204 A5 1.86282 -0.00008 0.00315 0.00066 0.00380 1.86662 A6 1.90317 -0.00004 0.00126 0.00094 0.00218 1.90535 A7 2.00248 -0.00131 -0.00153 -0.00009 -0.00162 2.00086 A8 1.88229 0.00030 -0.00127 -0.00046 -0.00174 1.88055 A9 1.90167 0.00034 0.00032 -0.00011 0.00021 1.90188 A10 1.88744 0.00049 0.00248 0.00029 0.00278 1.89021 A11 1.92087 0.00036 -0.00011 0.00024 0.00013 1.92101 A12 1.86373 -0.00013 0.00021 0.00014 0.00035 1.86408 A13 2.12342 0.00001 -0.00050 -0.00023 -0.00073 2.12269 A14 2.10180 -0.00011 0.00045 0.00037 0.00082 2.10262 A15 2.05759 0.00011 0.00006 -0.00013 -0.00007 2.05752 A16 2.11815 -0.00001 0.00037 0.00015 0.00052 2.11866 A17 2.08396 0.00003 0.00161 -0.00053 0.00108 2.08504 A18 2.08101 -0.00002 -0.00193 0.00038 -0.00156 2.07945 A19 2.09176 -0.00002 -0.00031 -0.00007 -0.00038 2.09138 A20 2.09734 -0.00001 -0.00001 0.00006 0.00005 2.09739 A21 2.09408 0.00003 0.00032 0.00001 0.00033 2.09442 A22 2.08890 0.00000 -0.00001 -0.00002 -0.00003 2.08887 A23 2.14323 0.00000 -0.00006 0.00000 -0.00006 2.14317 A24 2.05105 0.00000 0.00007 0.00002 0.00009 2.05114 A25 2.08875 -0.00003 0.00004 0.00005 0.00009 2.08884 A26 2.08151 0.00001 -0.00009 -0.00003 -0.00012 2.08139 A27 2.11287 0.00003 0.00005 -0.00001 0.00004 2.11291 A28 2.12120 -0.00004 -0.00016 0.00002 -0.00013 2.12107 A29 2.08783 -0.00010 -0.00010 -0.00002 -0.00012 2.08771 A30 2.07411 0.00014 0.00027 0.00000 0.00027 2.07438 A31 1.90629 -0.00004 -0.00012 0.00006 -0.00007 1.90622 A32 1.74018 -0.00002 -0.00210 -0.00161 -0.00373 1.73645 A33 1.97735 0.00005 0.00183 0.00181 0.00364 1.98099 A34 1.99224 -0.00009 -0.00078 -0.00169 -0.00248 1.98976 A35 1.91277 0.00002 0.00247 0.00236 0.00483 1.91760 A36 1.95067 0.00007 -0.00091 -0.00070 -0.00164 1.94903 A37 1.88741 -0.00002 -0.00040 -0.00008 -0.00048 1.88694 A38 1.98901 0.00025 0.00065 0.00037 0.00101 1.99002 A39 2.04207 -0.00066 -0.00155 -0.00009 -0.00165 2.04042 A40 2.25207 0.00041 0.00093 -0.00027 0.00065 2.25273 D1 -2.79004 -0.00001 -0.03728 -0.00947 -0.04675 -2.83678 D2 -0.68582 0.00000 -0.03602 -0.00950 -0.04551 -0.73133 D3 1.33097 0.00019 -0.03629 -0.00964 -0.04592 1.28506 D4 1.42987 -0.00044 -0.03667 -0.00848 -0.04516 1.38471 D5 -2.74910 -0.00043 -0.03540 -0.00850 -0.04392 -2.79302 D6 -0.73231 -0.00024 -0.03567 -0.00864 -0.04433 -0.77663 D7 -0.73108 -0.00006 -0.03551 -0.00925 -0.04477 -0.77585 D8 1.37313 -0.00005 -0.03425 -0.00928 -0.04353 1.32960 D9 -2.89326 0.00014 -0.03452 -0.00942 -0.04394 -2.93719 D10 -2.27769 0.00006 0.02954 0.02440 0.05395 -2.22374 D11 -0.24679 0.00010 0.03195 0.02696 0.05891 -0.18787 D12 1.92384 0.00003 0.03229 0.02697 0.05925 1.98308 D13 -0.10176 -0.00014 0.02654 0.02309 0.04963 -0.05213 D14 1.92914 -0.00010 0.02895 0.02565 0.05460 1.98374 D15 -2.18343 -0.00017 0.02929 0.02566 0.05493 -2.12849 D16 1.91125 0.00003 0.03026 0.02451 0.05479 1.96605 D17 -2.34103 0.00007 0.03267 0.02708 0.05976 -2.28127 D18 -0.17041 0.00001 0.03302 0.02708 0.06009 -0.11031 D19 2.20629 0.00020 -0.03394 -0.02616 -0.06010 2.14618 D20 -0.94340 0.00013 -0.03255 -0.02548 -0.05803 -1.00143 D21 0.07816 0.00004 -0.03112 -0.02461 -0.05572 0.02244 D22 -3.07152 -0.00004 -0.02973 -0.02392 -0.05365 -3.12517 D23 -1.90631 -0.00013 -0.03630 -0.02586 -0.06217 -1.96848 D24 1.22719 -0.00020 -0.03491 -0.02517 -0.06009 1.16710 D25 -1.75301 0.00009 -0.06272 0.00441 -0.05831 -1.81132 D26 1.41888 -0.00008 -0.06272 0.00358 -0.05914 1.35974 D27 2.42881 0.00019 -0.06190 0.00485 -0.05705 2.37175 D28 -0.68249 0.00003 -0.06189 0.00402 -0.05788 -0.74037 D29 0.39892 -0.00013 -0.06351 0.00439 -0.05913 0.33980 D30 -2.71238 -0.00030 -0.06351 0.00356 -0.05995 -2.77233 D31 -3.11192 -0.00015 -0.00107 -0.00136 -0.00243 -3.11435 D32 0.04252 -0.00018 -0.00616 -0.00060 -0.00676 0.03576 D33 0.00012 0.00001 -0.00107 -0.00054 -0.00161 -0.00149 D34 -3.12863 -0.00002 -0.00616 0.00022 -0.00594 -3.13457 D35 3.11762 0.00017 0.00154 0.00135 0.00288 3.12050 D36 -0.01408 0.00007 0.00026 0.00058 0.00084 -0.01325 D37 0.00520 0.00001 0.00155 0.00055 0.00210 0.00730 D38 -3.12650 -0.00009 0.00028 -0.00022 0.00006 -3.12645 D39 -0.00324 -0.00003 -0.00067 0.00013 -0.00055 -0.00378 D40 3.13788 -0.00001 -0.00051 0.00043 -0.00008 3.13780 D41 3.12553 0.00000 0.00442 -0.00064 0.00379 3.12932 D42 -0.01653 0.00002 0.00458 -0.00033 0.00425 -0.01228 D43 0.00113 0.00002 0.00197 0.00029 0.00226 0.00339 D44 3.13852 0.00005 0.00179 0.00049 0.00229 3.14081 D45 -3.13999 0.00001 0.00181 -0.00002 0.00180 -3.13819 D46 -0.00260 0.00003 0.00164 0.00019 0.00183 -0.00077 D47 0.00404 0.00000 -0.00150 -0.00028 -0.00178 0.00226 D48 3.13412 0.00003 -0.00069 0.00012 -0.00057 3.13355 D49 -3.13356 -0.00003 -0.00133 -0.00047 -0.00181 -3.13537 D50 -0.00348 0.00001 -0.00052 -0.00008 -0.00060 -0.00408 D51 -0.00297 0.00001 0.00336 -0.00049 0.00287 -0.00011 D52 3.13450 0.00003 0.00319 -0.00029 0.00290 3.13740 D53 -0.00732 -0.00001 -0.00028 -0.00015 -0.00043 -0.00775 D54 3.12445 0.00009 0.00098 0.00062 0.00160 3.12605 D55 -3.13719 -0.00005 -0.00111 -0.00055 -0.00166 -3.13885 D56 -0.00541 0.00005 0.00016 0.00021 0.00037 -0.00505 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.252816 0.001800 NO RMS Displacement 0.058511 0.001200 NO Predicted change in Energy=-3.692479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026527 0.009983 -0.007945 2 6 0 0.002188 0.045579 1.535021 3 6 0 1.390576 0.027880 2.141599 4 6 0 1.922719 -1.128614 2.722505 5 6 0 3.188736 -1.131025 3.308151 6 6 0 3.953792 0.040673 3.316966 7 6 0 3.440073 1.208240 2.740866 8 6 0 2.170906 1.193431 2.166588 9 1 0 1.778860 2.112337 1.735614 10 1 0 4.036585 2.115424 2.758269 11 8 0 5.201755 0.106995 3.875082 12 1 0 5.435555 -0.762332 4.239619 13 1 0 3.581631 -2.040545 3.757234 14 1 0 1.343219 -2.047081 2.711661 15 1 0 -0.503504 0.965085 1.858062 16 1 0 -0.588110 -0.793508 1.921946 17 7 0 -1.377591 0.454154 -0.532328 18 1 0 -1.600161 -0.375248 -1.171732 19 1 0 -2.091866 0.533378 0.195787 20 1 0 -1.353385 1.334248 -1.050637 21 6 0 0.192505 -1.411856 -0.645734 22 8 0 -0.750644 -1.786403 -1.411397 23 8 0 1.240943 -2.004934 -0.348798 24 1 0 0.715134 0.702366 -0.412011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543643 0.000000 3 C 2.574692 1.515214 0.000000 4 C 3.542784 2.545052 1.399324 0.000000 5 C 4.757763 3.831773 2.436655 1.394915 0.000000 6 C 5.186416 4.334804 2.819880 2.417824 1.399379 7 C 4.583568 3.824251 2.439838 2.786322 2.420154 8 C 3.310264 2.533728 1.402871 2.400527 2.782488 9 H 3.274035 2.732817 2.158830 3.390931 3.870404 10 H 5.347307 4.696483 3.426293 3.872143 3.400095 11 O 6.513236 5.702207 4.187637 3.688799 2.430298 12 H 6.962227 6.122830 4.624713 3.843932 2.460032 13 H 5.603574 4.701336 3.418974 2.157376 1.087781 14 H 3.674775 2.749923 2.152366 1.086057 2.144970 15 H 2.149816 1.097985 2.132202 3.319246 4.486544 16 H 2.164591 1.096463 2.153631 2.656587 4.037332 17 N 1.515797 2.518860 3.872254 4.898075 6.173607 18 H 1.994776 3.173504 4.481650 5.305028 6.601068 19 H 2.140344 2.533092 4.021084 5.026272 6.351520 20 H 2.145096 3.191218 4.407526 5.570920 6.760730 21 C 1.573651 2.629834 3.358190 3.797222 4.968850 22 O 2.391867 3.550252 4.527718 4.966759 6.182425 23 O 2.404694 3.047604 3.218198 3.265831 4.234489 24 H 1.092119 2.174992 2.726184 3.825694 4.829041 6 7 8 9 10 6 C 0.000000 7 C 1.399647 0.000000 8 C 2.414726 1.393126 0.000000 9 H 3.394525 2.141857 1.088039 0.000000 10 H 2.150253 1.085869 2.163543 2.478539 0.000000 11 O 1.368687 2.367005 3.644906 4.507209 2.576564 12 H 1.921386 3.179837 4.333635 5.282535 3.526045 13 H 2.159585 3.407000 3.870258 4.958161 4.298487 14 H 3.397087 3.872308 3.388671 4.294556 4.958109 15 H 4.780211 4.048489 2.701813 2.557413 4.769282 16 H 4.823983 4.572077 3.408804 3.752493 5.527126 17 N 6.588754 5.873018 4.519127 4.225674 6.549897 18 H 7.153167 6.574178 5.275043 5.104755 7.308985 19 H 6.821619 6.126599 4.742462 4.454963 6.828403 20 H 6.993956 6.112987 4.773991 4.263751 6.646035 21 C 5.653327 5.374072 4.314016 4.539523 6.229437 22 O 6.915731 6.615987 5.496984 5.612686 7.451706 23 O 4.998187 4.970581 4.173910 4.646078 5.869142 24 H 4.983173 4.197837 3.001598 2.780616 4.804107 11 12 13 14 15 11 O 0.000000 12 H 0.971225 0.000000 13 H 2.692697 2.302946 0.000000 14 H 4.569671 4.553290 2.470577 0.000000 15 H 6.111846 6.627835 5.415625 3.634854 0.000000 16 H 6.176422 6.454232 4.723359 2.434158 1.761786 17 N 7.926764 8.406561 7.015536 4.917566 2.595968 18 H 8.483452 8.884472 7.342948 5.151627 3.489815 19 H 8.180215 8.642540 7.176179 4.978775 2.339321 20 H 8.290882 8.858451 7.671977 5.732360 3.052722 21 C 6.916449 7.195701 5.591739 3.605517 3.521828 22 O 8.183084 8.441075 6.748921 4.631611 4.280319 23 O 6.163557 6.339747 4.726477 3.062458 4.090763 24 H 6.234052 6.787148 5.755256 4.208477 2.589851 16 17 18 19 20 16 H 0.000000 17 N 2.864159 0.000000 18 H 3.281773 1.070646 0.000000 19 H 2.646041 1.023043 1.713909 0.000000 20 H 3.734869 1.021663 1.731456 1.655391 0.000000 21 C 2.754033 2.441322 2.136559 3.116158 3.177233 22 O 3.481873 2.487151 1.664475 3.124628 3.198736 23 O 3.157415 3.596876 3.377124 4.224596 4.286403 24 H 3.063240 2.110825 2.664398 2.877016 2.255191 21 22 23 24 21 C 0.000000 22 O 1.271242 0.000000 23 O 1.240619 2.267883 0.000000 24 H 2.190365 3.056345 2.758612 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007433 -0.561799 -0.231755 2 6 0 0.972405 -0.824897 0.882843 3 6 0 -0.456392 -0.483517 0.511532 4 6 0 -1.080879 0.675320 0.986104 5 6 0 -2.406819 0.968670 0.667330 6 6 0 -3.136481 0.095377 -0.147050 7 6 0 -2.530318 -1.069069 -0.632482 8 6 0 -1.207204 -1.348921 -0.298039 9 1 0 -0.753945 -2.265139 -0.670770 10 1 0 -3.105282 -1.745590 -1.257660 11 8 0 -4.439992 0.322866 -0.496925 12 1 0 -4.738411 1.155004 -0.094718 13 1 0 -2.873785 1.873515 1.050039 14 1 0 -0.521399 1.366572 1.609541 15 1 0 1.017204 -1.892359 1.136004 16 1 0 1.269402 -0.273012 1.782535 17 7 0 3.298670 -1.305901 0.045119 18 1 0 3.991531 -0.493832 -0.037159 19 1 0 3.344344 -1.708126 0.984665 20 1 0 3.503990 -2.046676 -0.627854 21 6 0 2.448002 0.940538 -0.390687 22 8 0 3.700591 1.126972 -0.279697 23 8 0 1.550533 1.768677 -0.609481 24 1 0 1.628131 -0.927385 -1.188416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9276727 0.3874677 0.3503923 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 769.1235744818 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007690 -0.000170 -0.004084 Ang= -1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10852812. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 130. Iteration 1 A*A^-1 deviation from orthogonality is 4.96D-15 for 1405 619. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 522. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-09 for 1815 1791. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 414. Iteration 2 A*A^-1 deviation from orthogonality is 9.33D-15 for 1228 452. Iteration 2 A^-1*A deviation from unit magnitude is 2.11D-15 for 159. Iteration 2 A^-1*A deviation from orthogonality is 8.87D-16 for 1898 75. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -630.014852699 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000224548 0.000208677 -0.000049787 2 6 -0.000294931 -0.000034002 -0.000105694 3 6 0.000120517 -0.000012399 0.000042552 4 6 -0.000016429 0.000036964 -0.000199380 5 6 0.000079122 0.000095948 -0.000020112 6 6 -0.000028690 -0.000127343 0.000019169 7 6 -0.000062035 -0.000030045 -0.000040946 8 6 0.000028067 0.000028442 0.000036292 9 1 -0.000043597 -0.000002194 -0.000057482 10 1 0.000018237 0.000020080 0.000008500 11 8 -0.000019617 0.000000985 0.000003446 12 1 -0.000000391 -0.000001089 -0.000015749 13 1 0.000007821 -0.000046603 0.000013356 14 1 -0.000018074 -0.000055657 0.000075252 15 1 0.000015308 0.000023113 0.000011326 16 1 0.000006077 0.000035757 -0.000030079 17 7 0.000135272 -0.000838917 -0.000017798 18 1 -0.000121151 0.000433492 0.000128130 19 1 -0.000029411 0.000066318 0.000060578 20 1 -0.000009002 -0.000090819 -0.000182341 21 6 -0.000145407 -0.000165552 -0.000026832 22 8 -0.000028905 0.000442100 0.000197757 23 8 0.000147928 -0.000011757 0.000059091 24 1 0.000034743 0.000024500 0.000090752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838917 RMS 0.000150447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000622562 RMS 0.000114933 Search for a local minimum. Step number 25 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 20 21 23 24 25 DE= -3.55D-05 DEPred=-3.69D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 8.9191D-02 8.9006D-01 Trust test= 9.62D-01 RLast= 2.97D-01 DXMaxT set to 8.92D-02 ITU= 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 Eigenvalues --- -0.00037 0.00000 0.00181 0.00316 0.01734 Eigenvalues --- 0.02117 0.02207 0.02602 0.02715 0.02773 Eigenvalues --- 0.02836 0.02843 0.02850 0.02877 0.02983 Eigenvalues --- 0.03380 0.04274 0.04550 0.05184 0.05735 Eigenvalues --- 0.05912 0.07245 0.09103 0.11936 0.12971 Eigenvalues --- 0.14056 0.15586 0.15860 0.15934 0.15987 Eigenvalues --- 0.16010 0.16047 0.16700 0.18254 0.20682 Eigenvalues --- 0.22035 0.22719 0.23569 0.24040 0.24721 Eigenvalues --- 0.25110 0.27037 0.27301 0.29512 0.30263 Eigenvalues --- 0.31957 0.32029 0.32118 0.32328 0.33023 Eigenvalues --- 0.33257 0.33301 0.33383 0.37315 0.39471 Eigenvalues --- 0.50308 0.50595 0.52651 0.52996 0.53307 Eigenvalues --- 0.55298 0.56287 0.56421 0.57760 0.68397 Eigenvalues --- 0.96978 Eigenvalue 2 is 1.48D-07 Eigenvector: D11 D12 D17 D25 D10 1 0.31958 0.29251 0.28706 0.26515 0.26251 D18 D14 D27 D16 D15 1 0.25999 0.25239 0.24552 0.22999 0.22533 Use linear search instead of GDIIS. RFO step: Lambda=-6.39352717D-04 EMin=-3.70601334D-04 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.17770076 RMS(Int)= 0.02610855 Iteration 2 RMS(Cart)= 0.03419335 RMS(Int)= 0.00162523 Iteration 3 RMS(Cart)= 0.00173138 RMS(Int)= 0.00007830 Iteration 4 RMS(Cart)= 0.00000509 RMS(Int)= 0.00007818 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91706 -0.00024 -0.00212 0.00975 0.00763 2.92469 R2 2.86444 -0.00011 0.00027 0.00387 0.00415 2.86859 R3 2.97377 -0.00033 -0.00104 0.00832 0.00728 2.98105 R4 2.06381 0.00001 -0.00070 0.00091 0.00021 2.06402 R5 2.86334 -0.00001 -0.00253 0.00275 0.00022 2.86356 R6 2.07489 0.00001 0.00140 0.00251 0.00391 2.07880 R7 2.07201 -0.00004 0.00109 0.00359 0.00469 2.07670 R8 2.64434 -0.00003 -0.00164 -0.00133 -0.00296 2.64137 R9 2.65104 -0.00005 -0.00049 -0.00337 -0.00386 2.64718 R10 2.63601 0.00001 -0.00037 -0.00410 -0.00448 2.63153 R11 2.05235 0.00006 0.00146 0.00291 0.00437 2.05672 R12 2.64444 -0.00009 -0.00055 -0.00296 -0.00351 2.64093 R13 2.05561 0.00005 -0.00002 0.00090 0.00088 2.05649 R14 2.64495 0.00005 0.00023 -0.00380 -0.00357 2.64138 R15 2.58644 -0.00002 -0.00009 -0.00126 -0.00135 2.58509 R16 2.63263 -0.00004 -0.00058 -0.00328 -0.00386 2.62877 R17 2.05199 0.00003 0.00014 0.00157 0.00171 2.05370 R18 2.05610 0.00004 0.00035 0.00141 0.00176 2.05785 R19 1.83535 -0.00001 0.00000 -0.00008 -0.00008 1.83527 R20 2.02323 -0.00038 0.00611 -0.00922 -0.00311 2.02012 R21 1.93327 0.00006 -0.00153 -0.00613 -0.00766 1.92561 R22 1.93066 0.00001 -0.00063 -0.00926 -0.00989 1.92078 R23 2.40230 -0.00023 0.00159 -0.00126 0.00033 2.40263 R24 2.34443 0.00015 -0.00051 0.00115 0.00064 2.34507 A1 1.93437 0.00005 -0.00662 -0.04180 -0.04836 1.88601 A2 2.00795 0.00007 -0.00647 0.02409 0.01758 2.02553 A3 1.92045 -0.00004 -0.00214 0.00175 -0.00039 1.92006 A4 1.82204 -0.00025 0.00472 0.00566 0.01046 1.83250 A5 1.86662 0.00012 0.00760 0.01090 0.01823 1.88485 A6 1.90535 0.00006 0.00436 -0.00106 0.00304 1.90839 A7 2.00086 -0.00029 -0.00324 0.03228 0.02897 2.02982 A8 1.88055 0.00011 -0.00347 -0.01804 -0.02145 1.85910 A9 1.90188 0.00004 0.00042 0.00121 0.00138 1.90326 A10 1.89021 0.00008 0.00555 -0.01070 -0.00496 1.88526 A11 1.92101 0.00010 0.00027 -0.00129 -0.00126 1.91974 A12 1.86408 -0.00003 0.00070 -0.00648 -0.00586 1.85822 A13 2.12269 -0.00001 -0.00146 -0.00438 -0.00591 2.11677 A14 2.10262 -0.00005 0.00164 0.00379 0.00536 2.10798 A15 2.05752 0.00006 -0.00014 -0.00007 -0.00032 2.05719 A16 2.11866 -0.00002 0.00103 -0.00046 0.00054 2.11920 A17 2.08504 0.00006 0.00216 -0.00273 -0.00057 2.08447 A18 2.07945 -0.00004 -0.00311 0.00313 0.00002 2.07948 A19 2.09138 -0.00001 -0.00076 0.00084 0.00005 2.09143 A20 2.09739 0.00000 0.00010 0.00053 0.00063 2.09802 A21 2.09442 0.00002 0.00067 -0.00136 -0.00069 2.09373 A22 2.08887 0.00002 -0.00006 -0.00101 -0.00110 2.08777 A23 2.14317 0.00000 -0.00012 -0.00104 -0.00114 2.14203 A24 2.05114 -0.00002 0.00018 0.00204 0.00223 2.05337 A25 2.08884 0.00001 0.00019 0.00131 0.00147 2.09031 A26 2.08139 -0.00001 -0.00024 -0.00016 -0.00039 2.08100 A27 2.11291 0.00000 0.00007 -0.00116 -0.00107 2.11184 A28 2.12107 -0.00005 -0.00027 -0.00069 -0.00099 2.12007 A29 2.08771 -0.00003 -0.00024 0.00296 0.00272 2.09043 A30 2.07438 0.00008 0.00053 -0.00224 -0.00170 2.07268 A31 1.90622 -0.00001 -0.00013 -0.00172 -0.00185 1.90438 A32 1.73645 0.00035 -0.00746 -0.00467 -0.01221 1.72424 A33 1.98099 -0.00003 0.00728 0.01219 0.01947 2.00046 A34 1.98976 0.00000 -0.00496 -0.00073 -0.00577 1.98398 A35 1.91760 -0.00010 0.00965 -0.00098 0.00870 1.92631 A36 1.94903 -0.00023 -0.00329 -0.00803 -0.01150 1.93753 A37 1.88694 0.00001 -0.00095 0.00135 0.00036 1.88730 A38 1.99002 -0.00062 0.00201 0.00481 0.00673 1.99674 A39 2.04042 0.00023 -0.00329 0.00053 -0.00286 2.03756 A40 2.25273 0.00039 0.00131 -0.00552 -0.00431 2.24842 D1 -2.83678 -0.00016 -0.09349 -0.00953 -0.10307 -2.93985 D2 -0.73133 -0.00016 -0.09101 -0.01543 -0.10666 -0.83799 D3 1.28506 -0.00012 -0.09183 -0.03206 -0.12407 1.16099 D4 1.38471 0.00008 -0.09031 -0.00263 -0.09281 1.29191 D5 -2.79302 0.00008 -0.08784 -0.00853 -0.09640 -2.88942 D6 -0.77663 0.00013 -0.08865 -0.02517 -0.11381 -0.89044 D7 -0.77585 -0.00001 -0.08953 -0.02073 -0.11007 -0.88592 D8 1.32960 -0.00001 -0.08706 -0.02663 -0.11366 1.21594 D9 -2.93719 0.00003 -0.08787 -0.04327 -0.13107 -3.06826 D10 -2.22374 0.00003 0.10790 0.09020 0.19806 -2.02568 D11 -0.18787 0.00010 0.11783 0.09134 0.20905 0.02118 D12 1.98308 0.00009 0.11850 0.10280 0.22115 2.20423 D13 -0.05213 -0.00002 0.09926 0.09913 0.19842 0.14628 D14 1.98374 0.00005 0.10919 0.10027 0.20941 2.19315 D15 -2.12849 0.00004 0.10986 0.11172 0.22150 -1.90699 D16 1.96605 -0.00002 0.10959 0.10524 0.21503 2.18107 D17 -2.28127 0.00005 0.11952 0.10638 0.22602 -2.05525 D18 -0.11031 0.00004 0.12019 0.11783 0.23811 0.12780 D19 2.14618 -0.00002 -0.12021 -0.17682 -0.29708 1.84910 D20 -1.00143 -0.00006 -0.11606 -0.20476 -0.32088 -1.32230 D21 0.02244 0.00006 -0.11144 -0.14272 -0.25417 -0.23173 D22 -3.12517 0.00003 -0.10729 -0.17067 -0.27796 2.88006 D23 -1.96848 0.00002 -0.12433 -0.15754 -0.28182 -2.25029 D24 1.16710 -0.00001 -0.12018 -0.18549 -0.30561 0.86149 D25 -1.81132 0.00007 -0.11662 -0.08441 -0.20106 -2.01238 D26 1.35974 0.00004 -0.11827 -0.05749 -0.17579 1.18396 D27 2.37175 0.00005 -0.11410 -0.07462 -0.18874 2.18302 D28 -0.74037 0.00003 -0.11575 -0.04770 -0.16347 -0.90384 D29 0.33980 -0.00001 -0.11825 -0.06002 -0.17824 0.16156 D30 -2.77233 -0.00004 -0.11990 -0.03310 -0.15297 -2.92529 D31 -3.11435 -0.00001 -0.00486 0.00817 0.00323 -3.11111 D32 0.03576 -0.00004 -0.01351 0.01714 0.00355 0.03931 D33 -0.00149 0.00002 -0.00322 -0.01801 -0.02123 -0.02272 D34 -3.13457 -0.00002 -0.01188 -0.00904 -0.02091 3.12771 D35 3.12050 0.00000 0.00577 -0.00725 -0.00156 3.11894 D36 -0.01325 0.00000 0.00167 -0.01102 -0.00942 -0.02266 D37 0.00730 -0.00002 0.00420 0.01876 0.02296 0.03026 D38 -3.12645 -0.00002 0.00011 0.01499 0.01511 -3.11134 D39 -0.00378 0.00000 -0.00109 0.00602 0.00491 0.00113 D40 3.13780 -0.00002 -0.00016 0.00497 0.00481 -3.14058 D41 3.12932 0.00003 0.00758 -0.00295 0.00459 3.13391 D42 -0.01228 0.00002 0.00850 -0.00399 0.00449 -0.00779 D43 0.00339 -0.00001 0.00452 0.00583 0.01036 0.01375 D44 3.14081 -0.00001 0.00458 0.00295 0.00754 -3.13484 D45 -3.13819 0.00000 0.00360 0.00687 0.01046 -3.12773 D46 -0.00077 0.00000 0.00365 0.00399 0.00764 0.00686 D47 0.00226 0.00001 -0.00356 -0.00511 -0.00866 -0.00640 D48 3.13355 0.00000 -0.00114 -0.00584 -0.00699 3.12656 D49 -3.13537 0.00001 -0.00361 -0.00237 -0.00598 -3.14135 D50 -0.00408 0.00001 -0.00119 -0.00311 -0.00431 -0.00839 D51 -0.00011 0.00001 0.00574 -0.00128 0.00445 0.00435 D52 3.13740 0.00000 0.00579 -0.00411 0.00168 3.13907 D53 -0.00775 0.00001 -0.00086 -0.00746 -0.00833 -0.01608 D54 3.12605 0.00001 0.00320 -0.00369 -0.00054 3.12552 D55 -3.13885 0.00001 -0.00332 -0.00671 -0.01003 3.13430 D56 -0.00505 0.00002 0.00073 -0.00295 -0.00224 -0.00729 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.970194 0.001800 NO RMS Displacement 0.195484 0.001200 NO Predicted change in Energy=-1.861277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033414 0.090767 -0.039662 2 6 0 0.022758 0.023278 1.505525 3 6 0 1.404693 0.000570 2.126788 4 6 0 1.860666 -1.110284 2.842197 5 6 0 3.116076 -1.120412 3.444712 6 6 0 3.946497 -0.001265 3.339945 7 6 0 3.501686 1.126315 2.643930 8 6 0 2.241059 1.122071 2.055783 9 1 0 1.905046 2.014821 1.530482 10 1 0 4.146980 1.998310 2.578377 11 8 0 5.192881 0.050059 3.901407 12 1 0 5.373360 -0.790907 4.352409 13 1 0 3.451626 -1.996444 3.996304 14 1 0 1.225996 -1.990588 2.924709 15 1 0 -0.502623 0.915575 1.876880 16 1 0 -0.557454 -0.844928 1.847944 17 7 0 -1.464426 0.393356 -0.445791 18 1 0 -1.680497 -0.512747 -0.970248 19 1 0 -2.110060 0.514912 0.333133 20 1 0 -1.552970 1.199270 -1.058812 21 6 0 0.335750 -1.238257 -0.805118 22 8 0 -0.659099 -1.845735 -1.312811 23 8 0 1.539645 -1.533804 -0.862203 24 1 0 0.599212 0.904295 -0.401495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547679 0.000000 3 C 2.601882 1.515331 0.000000 4 C 3.651736 2.539599 1.397755 0.000000 5 C 4.850475 3.825845 2.433589 1.392545 0.000000 6 C 5.222059 4.331446 2.816473 2.414201 1.397521 7 C 4.557517 3.823035 2.435594 2.781120 2.416139 8 C 3.260016 2.535939 1.400826 2.397197 2.779120 9 H 3.150390 2.740415 2.159431 3.389520 3.867888 10 H 5.288529 4.696911 3.422723 3.867840 3.397017 11 O 6.545826 5.698346 4.183550 3.684017 2.427281 12 H 7.021456 6.115275 4.618457 3.836895 2.455162 13 H 5.726340 4.694720 3.416590 2.156014 1.088246 14 H 3.834794 2.741810 2.152515 1.088370 2.144764 15 H 2.138597 1.100056 2.130151 3.258999 4.438279 16 H 2.170990 1.098944 2.154679 2.627976 4.015020 17 N 1.517991 2.481191 3.873537 4.912030 6.197460 18 H 1.985725 3.052516 4.401537 5.237521 6.547385 19 H 2.152053 2.482966 3.979351 4.970244 6.298310 20 H 2.139275 3.231362 4.509179 5.674929 6.889314 21 C 1.577502 2.651133 3.357589 3.955333 5.079878 22 O 2.400506 3.449805 4.415758 4.914692 6.116540 23 O 2.406309 3.214279 3.362526 3.742326 4.604948 24 H 1.092230 2.178351 2.803164 4.021359 5.022683 6 7 8 9 10 6 C 0.000000 7 C 1.397759 0.000000 8 C 2.412358 1.391084 0.000000 9 H 3.392092 2.139737 1.088968 0.000000 10 H 2.149065 1.086774 2.161813 2.474799 0.000000 11 O 1.367972 2.366372 3.642635 4.504602 2.576819 12 H 1.919520 3.177704 4.329582 5.278692 3.525752 13 H 2.157879 3.403386 3.867328 4.956050 4.295590 14 H 3.395726 3.869455 3.387334 4.295146 4.956148 15 H 4.772402 4.082556 2.757251 2.669307 4.825269 16 H 4.819067 4.582140 3.426945 3.787195 5.545199 17 N 6.615559 5.894564 4.529848 4.229438 6.573382 18 H 7.106507 6.527161 5.216138 5.049591 7.270326 19 H 6.781537 6.099614 4.718941 4.450218 6.811178 20 H 7.143843 6.266193 4.909310 4.396298 6.808601 21 C 5.634642 5.245025 4.169665 4.301190 6.037291 22 O 6.801597 6.465370 5.344737 5.437190 7.281237 23 O 5.079337 4.818590 4.007530 4.295486 5.577779 24 H 5.101247 4.212868 2.963326 2.582828 4.760584 11 12 13 14 15 11 O 0.000000 12 H 0.971184 0.000000 13 H 2.688707 2.296344 0.000000 14 H 4.566657 4.547328 2.470178 0.000000 15 H 6.106275 6.600568 5.348635 3.540036 0.000000 16 H 6.171229 6.438154 4.691925 2.377531 1.761594 17 N 7.958375 8.436855 7.043502 4.927660 2.567602 18 H 8.443524 8.841095 7.294291 5.079607 3.396120 19 H 8.141352 8.594261 7.117449 4.911524 2.264407 20 H 8.451684 9.012001 7.798254 5.810877 3.130815 21 C 6.884974 7.223415 5.773836 3.907704 3.540477 22 O 8.063980 8.342538 6.716210 4.640166 4.221782 23 O 6.208602 6.514710 5.241640 3.827235 4.203914 24 H 6.351887 6.947359 5.990925 4.453856 2.530842 16 17 18 19 20 16 H 0.000000 17 N 2.759921 0.000000 18 H 3.051848 1.069001 0.000000 19 H 2.560156 1.018991 1.714471 0.000000 20 H 3.690396 1.016431 1.719043 1.648092 0.000000 21 C 2.826882 2.455995 2.149159 3.217329 3.094053 22 O 3.316974 2.532548 1.713902 3.222899 3.183642 23 O 3.495321 3.593298 3.379874 4.352748 4.131902 24 H 3.075326 2.126411 2.743823 2.833982 2.269574 21 22 23 24 21 C 0.000000 22 O 1.271418 0.000000 23 O 1.240955 2.266015 0.000000 24 H 2.196099 3.158561 2.653487 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042056 -0.560307 -0.271607 2 6 0 0.979035 -0.895757 0.802065 3 6 0 -0.451838 -0.524124 0.469322 4 6 0 -1.142430 0.439394 1.209885 5 6 0 -2.468848 0.757414 0.929419 6 6 0 -3.134974 0.105025 -0.111605 7 6 0 -2.467374 -0.874360 -0.852445 8 6 0 -1.145093 -1.185466 -0.552606 9 1 0 -0.645608 -1.961758 -1.130304 10 1 0 -2.995818 -1.387661 -1.651411 11 8 0 -4.434157 0.376223 -0.443151 12 1 0 -4.775103 1.068213 0.146853 13 1 0 -2.987340 1.511622 1.518160 14 1 0 -0.632205 0.959483 2.018419 15 1 0 1.021174 -1.984381 0.954529 16 1 0 1.274666 -0.435987 1.755423 17 7 0 3.335070 -1.256535 0.112682 18 1 0 3.943481 -0.392823 0.275782 19 1 0 3.279349 -1.816664 0.962090 20 1 0 3.719936 -1.839260 -0.625859 21 6 0 2.425696 0.963142 -0.414560 22 8 0 3.564689 1.265092 0.062959 23 8 0 1.607956 1.692669 -0.996850 24 1 0 1.726698 -0.946676 -1.243325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8660648 0.3818661 0.3573460 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 767.1609612388 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.30D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998967 -0.045074 0.003212 -0.004737 Ang= -5.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 6.48D-15 for 1806 230. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 5.51D-11 for 1907 1897. Error on total polarization charges = 0.00584 SCF Done: E(RB3LYP) = -630.013636214 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001177286 0.001837189 0.003525351 2 6 -0.001185080 0.000114097 0.001067737 3 6 -0.002385205 -0.000957525 -0.001895750 4 6 -0.002133142 -0.002355414 -0.002164794 5 6 0.001930984 -0.001422535 0.001503281 6 6 0.000867630 -0.001061126 0.001129544 7 6 0.000798529 0.002424503 -0.000449741 8 6 0.000563707 0.002160924 -0.001804483 9 1 0.000282992 -0.000601867 0.000175668 10 1 -0.000359471 -0.000431390 0.000083883 11 8 0.000038631 0.000225711 0.000025703 12 1 0.000195107 -0.000047742 0.000065824 13 1 -0.000158656 0.000177925 -0.000216342 14 1 0.000584769 0.000480950 0.000246302 15 1 0.000032414 -0.000746912 0.000245255 16 1 0.001303053 0.000590334 -0.000997710 17 7 0.003903733 -0.010583338 -0.004020406 18 1 -0.001949674 0.001641273 0.000241650 19 1 -0.001283023 0.000481093 0.003121495 20 1 -0.000262019 0.002986768 -0.003660269 21 6 -0.000049273 0.000233642 -0.003096950 22 8 -0.001568607 0.004764590 0.002958003 23 8 0.000479778 0.000493391 0.004010260 24 1 -0.000824465 -0.000404541 -0.000093513 ------------------------------------------------------------------- Cartesian Forces: Max 0.010583338 RMS 0.002111776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006765971 RMS 0.001871363 Search for a local minimum. Step number 26 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 20 21 23 24 26 25 DE= 1.22D-03 DEPred=-1.86D-04 R=-6.54D+00 Trust test=-6.54D+00 RLast= 1.11D+00 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98156. Iteration 1 RMS(Cart)= 0.17727926 RMS(Int)= 0.02625605 Iteration 2 RMS(Cart)= 0.03622975 RMS(Int)= 0.00173332 Iteration 3 RMS(Cart)= 0.00187991 RMS(Int)= 0.00000522 Iteration 4 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000138 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92469 -0.00288 -0.00749 0.00000 -0.00749 2.91720 R2 2.86859 -0.00033 -0.00407 0.00000 -0.00407 2.86452 R3 2.98105 -0.00677 -0.00714 0.00000 -0.00714 2.97390 R4 2.06402 -0.00075 -0.00021 0.00000 -0.00021 2.06381 R5 2.86356 -0.00114 -0.00022 0.00000 -0.00022 2.86334 R6 2.07880 -0.00054 -0.00384 0.00000 -0.00384 2.07496 R7 2.07670 -0.00147 -0.00460 0.00000 -0.00460 2.07210 R8 2.64137 0.00154 0.00291 0.00000 0.00291 2.64428 R9 2.64718 0.00239 0.00379 0.00000 0.00379 2.65097 R10 2.63153 0.00264 0.00440 0.00000 0.00440 2.63592 R11 2.05672 -0.00071 -0.00429 0.00000 -0.00429 2.05243 R12 2.64093 0.00120 0.00345 0.00000 0.00345 2.64438 R13 2.05649 -0.00030 -0.00086 0.00000 -0.00086 2.05562 R14 2.64138 0.00238 0.00350 0.00000 0.00350 2.64488 R15 2.58509 0.00025 0.00133 0.00000 0.00133 2.58642 R16 2.62877 0.00126 0.00379 0.00000 0.00379 2.63256 R17 2.05370 -0.00057 -0.00168 0.00000 -0.00168 2.05203 R18 2.05785 -0.00067 -0.00172 0.00000 -0.00172 2.05613 R19 1.83527 0.00011 0.00008 0.00000 0.00008 1.83535 R20 2.02012 -0.00111 0.00305 0.00000 0.00305 2.02317 R21 1.92561 0.00325 0.00752 0.00000 0.00752 1.93313 R22 1.92078 0.00460 0.00971 0.00000 0.00971 1.93048 R23 2.40263 -0.00223 -0.00033 0.00000 -0.00033 2.40231 R24 2.34507 0.00017 -0.00062 0.00000 -0.00062 2.34444 A1 1.88601 0.00617 0.04747 0.00000 0.04747 1.93348 A2 2.02553 -0.00308 -0.01726 0.00000 -0.01725 2.00827 A3 1.92006 -0.00073 0.00038 0.00000 0.00038 1.92044 A4 1.83250 -0.00413 -0.01026 0.00000 -0.01027 1.82223 A5 1.88485 -0.00035 -0.01789 0.00000 -0.01788 1.86696 A6 1.90839 0.00220 -0.00299 0.00000 -0.00298 1.90541 A7 2.02982 -0.00656 -0.02843 0.00000 -0.02843 2.00139 A8 1.85910 0.00267 0.02105 0.00000 0.02105 1.88016 A9 1.90326 0.00114 -0.00136 0.00000 -0.00135 1.90191 A10 1.88526 0.00231 0.00486 0.00000 0.00486 1.89012 A11 1.91974 0.00160 0.00124 0.00000 0.00125 1.92099 A12 1.85822 -0.00069 0.00575 0.00000 0.00575 1.86397 A13 2.11677 -0.00068 0.00581 0.00000 0.00581 2.12258 A14 2.10798 0.00060 -0.00526 0.00000 -0.00525 2.10272 A15 2.05719 0.00010 0.00032 0.00000 0.00032 2.05751 A16 2.11920 -0.00002 -0.00053 0.00000 -0.00053 2.11867 A17 2.08447 0.00034 0.00056 0.00000 0.00056 2.08503 A18 2.07948 -0.00032 -0.00002 0.00000 -0.00002 2.07945 A19 2.09143 -0.00020 -0.00005 0.00000 -0.00005 2.09138 A20 2.09802 -0.00001 -0.00062 0.00000 -0.00062 2.09740 A21 2.09373 0.00021 0.00067 0.00000 0.00067 2.09440 A22 2.08777 0.00019 0.00108 0.00000 0.00108 2.08885 A23 2.14203 0.00026 0.00112 0.00000 0.00112 2.14315 A24 2.05337 -0.00045 -0.00219 0.00000 -0.00219 2.05118 A25 2.09031 0.00008 -0.00144 0.00000 -0.00144 2.08887 A26 2.08100 -0.00004 0.00038 0.00000 0.00038 2.08138 A27 2.11184 -0.00004 0.00105 0.00000 0.00105 2.11289 A28 2.12007 -0.00014 0.00098 0.00000 0.00098 2.12105 A29 2.09043 0.00008 -0.00267 0.00000 -0.00267 2.08776 A30 2.07268 0.00006 0.00167 0.00000 0.00167 2.07435 A31 1.90438 0.00032 0.00181 0.00000 0.00181 1.90619 A32 1.72424 0.00346 0.01198 0.00000 0.01198 1.73622 A33 2.00046 -0.00172 -0.01911 0.00000 -0.01911 1.98135 A34 1.98398 -0.00011 0.00567 0.00000 0.00567 1.98965 A35 1.92631 -0.00089 -0.00854 0.00000 -0.00854 1.91776 A36 1.93753 -0.00148 0.01129 0.00000 0.01129 1.94882 A37 1.88730 0.00075 -0.00036 0.00000 -0.00036 1.88694 A38 1.99674 -0.00655 -0.00660 0.00000 -0.00660 1.99014 A39 2.03756 0.00026 0.00281 0.00000 0.00281 2.04037 A40 2.24842 0.00636 0.00423 0.00000 0.00423 2.25265 D1 -2.93985 -0.00303 0.10117 0.00000 0.10117 -2.83868 D2 -0.83799 -0.00223 0.10469 0.00000 0.10470 -0.73329 D3 1.16099 -0.00111 0.12178 0.00000 0.12178 1.28277 D4 1.29191 -0.00030 0.09109 0.00000 0.09109 1.38300 D5 -2.88942 0.00050 0.09462 0.00000 0.09462 -2.79480 D6 -0.89044 0.00162 0.11171 0.00000 0.11171 -0.77873 D7 -0.88592 -0.00026 0.10804 0.00000 0.10803 -0.77788 D8 1.21594 0.00053 0.11157 0.00000 0.11156 1.32751 D9 -3.06826 0.00166 0.12865 0.00000 0.12865 -2.93961 D10 -2.02568 0.00195 -0.19441 0.00000 -0.19441 -2.22009 D11 0.02118 0.00226 -0.20520 0.00000 -0.20520 -0.18402 D12 2.20423 0.00173 -0.21707 0.00000 -0.21707 1.98716 D13 0.14628 -0.00071 -0.19476 0.00000 -0.19476 -0.04847 D14 2.19315 -0.00041 -0.20555 0.00000 -0.20555 1.98760 D15 -1.90699 -0.00094 -0.21742 0.00000 -0.21742 -2.12441 D16 2.18107 -0.00040 -0.21106 0.00000 -0.21107 1.97001 D17 -2.05525 -0.00010 -0.22185 0.00000 -0.22186 -2.27710 D18 0.12780 -0.00063 -0.23372 0.00000 -0.23373 -0.10592 D19 1.84910 0.00143 0.29160 0.00000 0.29161 2.14071 D20 -1.32230 0.00363 0.31496 0.00000 0.31496 -1.00734 D21 -0.23173 -0.00160 0.24948 0.00000 0.24948 0.01775 D22 2.88006 0.00060 0.27283 0.00000 0.27283 -3.13029 D23 -2.25029 -0.00008 0.27662 0.00000 0.27662 -1.97367 D24 0.86149 0.00212 0.29997 0.00000 0.29997 1.16146 D25 -2.01238 0.00157 0.19735 0.00000 0.19735 -1.81503 D26 1.18396 0.00104 0.17255 0.00000 0.17255 1.35650 D27 2.18302 0.00068 0.18526 0.00000 0.18526 2.36827 D28 -0.90384 0.00015 0.16045 0.00000 0.16045 -0.74338 D29 0.16156 -0.00065 0.17495 0.00000 0.17495 0.33651 D30 -2.92529 -0.00118 0.15015 0.00000 0.15015 -2.77515 D31 -3.11111 -0.00006 -0.00317 0.00000 -0.00317 -3.11429 D32 0.03931 -0.00029 -0.00348 0.00000 -0.00348 0.03583 D33 -0.02272 0.00048 0.02084 0.00000 0.02084 -0.00188 D34 3.12771 0.00024 0.02053 0.00000 0.02053 -3.13495 D35 3.11894 -0.00007 0.00154 0.00000 0.00154 3.12047 D36 -0.02266 0.00014 0.00924 0.00000 0.00924 -0.01342 D37 0.03026 -0.00057 -0.02254 0.00000 -0.02254 0.00772 D38 -3.11134 -0.00035 -0.01483 0.00000 -0.01483 -3.12617 D39 0.00113 -0.00010 -0.00482 0.00000 -0.00482 -0.00369 D40 -3.14058 -0.00017 -0.00472 0.00000 -0.00472 3.13789 D41 3.13391 0.00014 -0.00450 0.00000 -0.00450 3.12941 D42 -0.00779 0.00008 -0.00441 0.00000 -0.00441 -0.01220 D43 0.01375 -0.00021 -0.01016 0.00000 -0.01016 0.00358 D44 -3.13484 -0.00010 -0.00740 0.00000 -0.00740 3.14095 D45 -3.12773 -0.00014 -0.01026 0.00000 -0.01026 -3.13800 D46 0.00686 -0.00003 -0.00750 0.00000 -0.00750 -0.00063 D47 -0.00640 0.00012 0.00850 0.00000 0.00850 0.00210 D48 3.12656 0.00015 0.00686 0.00000 0.00686 3.13342 D49 -3.14135 0.00002 0.00587 0.00000 0.00587 -3.13548 D50 -0.00839 0.00004 0.00423 0.00000 0.00423 -0.00416 D51 0.00435 -0.00003 -0.00437 0.00000 -0.00437 -0.00002 D52 3.13907 0.00008 -0.00165 0.00000 -0.00165 3.13743 D53 -0.01608 0.00027 0.00818 0.00000 0.00818 -0.00790 D54 3.12552 0.00006 0.00053 0.00000 0.00053 3.12605 D55 3.13430 0.00025 0.00985 0.00000 0.00985 -3.13903 D56 -0.00729 0.00004 0.00220 0.00000 0.00220 -0.00509 Item Value Threshold Converged? Maximum Force 0.006766 0.000450 NO RMS Force 0.001871 0.000300 NO Maximum Displacement 0.949018 0.001800 NO RMS Displacement 0.191915 0.001200 NO Predicted change in Energy=-5.012251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026608 0.012031 -0.008552 2 6 0 0.002488 0.044346 1.534552 3 6 0 1.390735 0.026826 2.141463 4 6 0 1.922122 -1.129210 2.723902 5 6 0 3.187920 -1.131557 3.309919 6 6 0 3.953499 0.039766 3.317667 7 6 0 3.440394 1.206949 2.740326 8 6 0 2.171417 1.192111 2.165720 9 1 0 1.779883 2.110801 1.733779 10 1 0 4.037274 2.113924 2.757005 11 8 0 5.201373 0.106057 3.875953 12 1 0 5.434683 -0.763039 4.241350 13 1 0 3.580268 -2.040760 3.760140 14 1 0 1.342144 -2.047436 2.713972 15 1 0 -0.504114 0.962797 1.859297 16 1 0 -0.587169 -0.795985 1.919882 17 7 0 -1.379608 0.453550 -0.530294 18 1 0 -1.602002 -0.376805 -1.168470 19 1 0 -2.092539 0.532445 0.199068 20 1 0 -1.357851 1.332996 -1.049621 21 6 0 0.196120 -1.407664 -0.650001 22 8 0 -0.749130 -1.785733 -1.411337 23 8 0 1.249301 -1.995764 -0.360004 24 1 0 0.712791 0.707581 -0.411329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543717 0.000000 3 C 2.575199 1.515216 0.000000 4 C 3.544896 2.544952 1.399295 0.000000 5 C 4.759542 3.831665 2.436599 1.394871 0.000000 6 C 5.187075 4.334744 2.819819 2.417757 1.399345 7 C 4.583041 3.824230 2.439760 2.786226 2.420080 8 C 3.309285 2.533770 1.402833 2.400467 2.782427 9 H 3.271691 2.732959 2.158841 3.390907 3.870358 10 H 5.346157 4.696492 3.426228 3.872064 3.400039 11 O 6.513832 5.702138 4.187564 3.688711 2.430242 12 H 6.963340 6.122693 4.624600 3.843802 2.459942 13 H 5.605939 4.701215 3.418930 2.157351 1.087790 14 H 3.677910 2.749775 2.152369 1.086100 2.144966 15 H 2.149611 1.098023 2.132162 3.318231 4.485726 16 H 2.164712 1.096509 2.153653 2.655942 4.036844 17 N 1.515838 2.518179 3.872362 4.898606 6.174311 18 H 1.994610 3.171448 4.480519 5.304350 6.600680 19 H 2.140562 2.531974 4.020168 5.025274 6.350554 20 H 2.144990 3.192036 4.409516 5.573164 6.763405 21 C 1.573722 2.630228 3.358146 3.799979 4.970722 22 O 2.392028 3.548575 4.526233 4.966569 6.182117 23 O 2.404725 3.050563 3.219971 3.273237 4.239509 24 H 1.092121 2.175055 2.727597 3.829615 4.832844 6 7 8 9 10 6 C 0.000000 7 C 1.399613 0.000000 8 C 2.414683 1.393088 0.000000 9 H 3.394480 2.141818 1.088056 0.000000 10 H 2.150231 1.085886 2.163511 2.478470 0.000000 11 O 1.368674 2.366993 3.644865 4.507161 2.576568 12 H 1.921352 3.179798 4.333561 5.282465 3.526039 13 H 2.159554 3.406934 3.870205 4.958124 4.298434 14 H 3.397062 3.872257 3.388648 4.294570 4.958074 15 H 4.780077 4.049070 2.702767 2.559358 4.770239 16 H 4.823893 4.572323 3.409217 3.753263 5.527551 17 N 6.589389 5.873414 4.519264 4.225505 6.550251 18 H 7.152800 6.573639 5.274184 5.103761 7.308523 19 H 6.820774 6.125871 4.741751 4.454458 6.827790 20 H 6.996862 6.115778 4.776401 4.265873 6.648881 21 C 5.652905 5.371763 4.311487 4.535451 6.226053 22 O 6.914523 6.613967 5.494769 5.609870 7.449299 23 O 4.998132 4.966921 4.170387 4.639970 5.863281 24 H 4.985336 4.197871 3.000590 2.776545 4.802950 11 12 13 14 15 11 O 0.000000 12 H 0.971224 0.000000 13 H 2.692623 2.302822 0.000000 14 H 4.569615 4.553179 2.470569 0.000000 15 H 6.111750 6.627367 5.414493 3.633268 0.000000 16 H 6.176335 6.453914 4.722663 2.432890 1.761784 17 N 7.927489 8.407333 7.016394 4.918143 2.595374 18 H 8.483235 8.884271 7.342743 5.150957 3.488160 19 H 8.179391 8.641608 7.175190 4.977707 2.337660 20 H 8.293978 8.861504 7.674702 5.734276 3.054131 21 C 6.915792 7.196069 5.594874 3.610955 3.522213 22 O 8.181857 8.440280 6.749289 4.632504 4.279193 23 O 6.162780 6.341096 4.734028 3.075812 4.093023 24 H 6.236184 6.790170 5.759944 4.213515 2.588770 16 17 18 19 20 16 H 0.000000 17 N 2.862282 0.000000 18 H 3.277730 1.070615 0.000000 19 H 2.644251 1.022968 1.713919 0.000000 20 H 3.734228 1.021567 1.731229 1.655256 0.000000 21 C 2.755357 2.441591 2.136522 3.118156 3.175805 22 O 3.478915 2.487595 1.664769 3.126036 3.198101 23 O 3.163854 3.597124 3.377066 4.227563 4.284093 24 H 3.063519 2.111117 2.665975 2.876305 2.255242 21 22 23 24 21 C 0.000000 22 O 1.271245 0.000000 23 O 1.240625 2.267849 0.000000 24 H 2.190474 3.058405 2.756546 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008097 -0.561890 -0.232235 2 6 0 0.972615 -0.825699 0.881877 3 6 0 -0.456256 -0.484034 0.511105 4 6 0 -1.081995 0.672163 0.990359 5 6 0 -2.407969 0.965758 0.672142 6 6 0 -3.136453 0.095365 -0.146329 7 6 0 -2.529125 -1.066573 -0.636192 8 6 0 -1.206002 -1.346768 -0.302228 9 1 0 -0.751869 -2.261126 -0.678497 10 1 0 -3.103228 -1.740975 -1.264472 11 8 0 -4.439906 0.323364 -0.496033 12 1 0 -4.739128 1.153625 -0.090560 13 1 0 -2.875908 1.868574 1.058461 14 1 0 -0.523426 1.361200 1.617129 15 1 0 1.017427 -1.893472 1.133887 16 1 0 1.269609 -0.274866 1.782271 17 7 0 3.299554 -1.304813 0.046991 18 1 0 3.991307 -0.491445 -0.031280 19 1 0 3.343102 -1.709406 0.985539 20 1 0 3.508135 -2.043384 -0.627253 21 6 0 2.447480 0.940797 -0.391844 22 8 0 3.699122 1.129407 -0.274021 23 8 0 1.550139 1.767078 -0.618091 24 1 0 1.629906 -0.928534 -1.188933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9270369 0.3873736 0.3504979 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 769.0898834592 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000517 0.000037 -0.000111 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998992 0.044545 -0.003179 0.004628 Ang= 5.15 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 150. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 1824 253. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 5.31D-13 for 1377 1372. Error on total polarization charges = 0.00595 SCF Done: E(RB3LYP) = -630.014853215 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000228492 0.000243781 -0.000005385 2 6 -0.000297142 -0.000038591 -0.000081769 3 6 0.000072361 -0.000034362 0.000019572 4 6 -0.000047960 0.000012082 -0.000261194 5 6 0.000112075 0.000059086 0.000005799 6 6 -0.000011663 -0.000144743 0.000035365 7 6 -0.000050713 0.000016582 -0.000045815 8 6 0.000034715 0.000070367 0.000004133 9 1 -0.000038871 -0.000014129 -0.000052662 10 1 0.000011491 0.000011064 0.000009627 11 8 -0.000020010 0.000003575 0.000005918 12 1 0.000005173 0.000000182 -0.000012830 13 1 0.000005153 -0.000043726 0.000007375 14 1 -0.000009143 -0.000059539 0.000087356 15 1 0.000015775 0.000010293 0.000014399 16 1 0.000023220 0.000042192 -0.000039052 17 7 0.000193252 -0.000975356 -0.000061934 18 1 -0.000162062 0.000427680 0.000107004 19 1 -0.000054822 0.000076280 0.000110040 20 1 -0.000003077 -0.000032989 -0.000236766 21 6 -0.000105483 -0.000164396 -0.000059793 22 8 -0.000051894 0.000497601 0.000234915 23 8 0.000130962 0.000019515 0.000125085 24 1 0.000020171 0.000017551 0.000090611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975356 RMS 0.000168276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681542 RMS 0.000132551 Search for a local minimum. Step number 27 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 21 23 24 25 27 ITU= 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00018 0.00000 0.00195 0.00425 0.01153 Eigenvalues --- 0.02093 0.02190 0.02545 0.02729 0.02821 Eigenvalues --- 0.02833 0.02844 0.02850 0.02919 0.03235 Eigenvalues --- 0.03828 0.04350 0.04902 0.05298 0.05764 Eigenvalues --- 0.06539 0.06966 0.08218 0.10677 0.13051 Eigenvalues --- 0.14947 0.15866 0.15945 0.15972 0.16003 Eigenvalues --- 0.16058 0.16154 0.16828 0.18786 0.20230 Eigenvalues --- 0.21916 0.22580 0.23631 0.24176 0.24863 Eigenvalues --- 0.25365 0.27164 0.28167 0.30168 0.31024 Eigenvalues --- 0.31880 0.32054 0.32136 0.32462 0.32949 Eigenvalues --- 0.33260 0.33303 0.33459 0.37700 0.43298 Eigenvalues --- 0.50276 0.50537 0.52628 0.53008 0.53313 Eigenvalues --- 0.55674 0.56299 0.56459 0.58045 0.77014 Eigenvalues --- 0.99216 RFO step: Lambda=-2.39304746D-04 EMin=-1.79127897D-04 Quartic linear search produced a step of 0.14083. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.176 Iteration 1 RMS(Cart)= 0.03177589 RMS(Int)= 0.00026588 Iteration 2 RMS(Cart)= 0.00049863 RMS(Int)= 0.00002509 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91720 -0.00028 0.00002 -0.01609 -0.01607 2.90114 R2 2.86452 -0.00010 0.00001 -0.00635 -0.00634 2.85818 R3 2.97390 -0.00044 0.00002 -0.00315 -0.00313 2.97077 R4 2.06381 -0.00001 0.00000 0.00133 0.00134 2.06514 R5 2.86334 -0.00004 0.00000 -0.00190 -0.00189 2.86145 R6 2.07496 0.00000 0.00001 0.00289 0.00290 2.07787 R7 2.07210 -0.00006 0.00001 0.00255 0.00257 2.07467 R8 2.64428 -0.00001 -0.00001 -0.00393 -0.00393 2.64035 R9 2.65097 -0.00001 -0.00001 -0.00454 -0.00454 2.64643 R10 2.63592 0.00006 -0.00001 -0.00492 -0.00493 2.63099 R11 2.05243 0.00005 0.00001 0.00022 0.00023 2.05266 R12 2.64438 -0.00007 -0.00001 -0.00301 -0.00302 2.64136 R13 2.05562 0.00004 0.00000 0.00109 0.00109 2.05672 R14 2.64488 0.00010 -0.00001 -0.00324 -0.00326 2.64163 R15 2.58642 -0.00002 0.00000 -0.00121 -0.00122 2.58520 R16 2.63256 -0.00002 -0.00001 -0.00213 -0.00214 2.63042 R17 2.05203 0.00002 0.00000 0.00088 0.00088 2.05291 R18 2.05613 0.00002 0.00000 0.00138 0.00138 2.05751 R19 1.83535 -0.00001 0.00000 -0.00008 -0.00008 1.83527 R20 2.02317 -0.00036 -0.00001 -0.02122 -0.02123 2.00194 R21 1.93313 0.00012 -0.00002 -0.00752 -0.00754 1.92559 R22 1.93048 0.00009 -0.00003 -0.00556 -0.00558 1.92490 R23 2.40231 -0.00025 0.00000 -0.00408 -0.00408 2.39822 R24 2.34444 0.00014 0.00000 0.00031 0.00031 2.34476 A1 1.93348 0.00015 -0.00013 -0.01793 -0.01809 1.91538 A2 2.00827 -0.00002 0.00005 0.01248 0.01255 2.02082 A3 1.92044 -0.00004 0.00000 0.00045 0.00033 1.92077 A4 1.82223 -0.00028 0.00003 0.00667 0.00678 1.82901 A5 1.86696 0.00010 0.00005 -0.00271 -0.00272 1.86424 A6 1.90541 0.00009 0.00001 0.00028 0.00026 1.90567 A7 2.00139 -0.00040 0.00008 -0.00990 -0.00984 1.99156 A8 1.88016 0.00016 -0.00006 -0.00181 -0.00183 1.87832 A9 1.90191 0.00006 0.00000 -0.00846 -0.00845 1.89346 A10 1.89012 0.00013 -0.00001 0.00800 0.00796 1.89808 A11 1.92099 0.00012 0.00000 0.00779 0.00770 1.92869 A12 1.86397 -0.00004 -0.00002 0.00539 0.00532 1.86929 A13 2.12258 -0.00003 -0.00002 0.00277 0.00270 2.12528 A14 2.10272 -0.00003 0.00001 -0.00214 -0.00218 2.10054 A15 2.05751 0.00006 0.00000 -0.00019 -0.00021 2.05730 A16 2.11867 -0.00002 0.00000 0.00074 0.00075 2.11942 A17 2.08503 0.00008 0.00000 0.00159 0.00156 2.08659 A18 2.07945 -0.00006 0.00000 -0.00226 -0.00228 2.07717 A19 2.09138 -0.00002 0.00000 0.00026 0.00026 2.09164 A20 2.09740 0.00000 0.00000 -0.00101 -0.00101 2.09639 A21 2.09440 0.00002 0.00000 0.00075 0.00075 2.09515 A22 2.08885 0.00002 0.00000 -0.00077 -0.00078 2.08807 A23 2.14315 0.00001 0.00000 -0.00166 -0.00166 2.14149 A24 2.05118 -0.00003 0.00001 0.00244 0.00245 2.05362 A25 2.08887 0.00001 0.00000 0.00008 0.00008 2.08895 A26 2.08138 -0.00001 0.00000 -0.00091 -0.00091 2.08047 A27 2.11289 0.00000 0.00000 0.00085 0.00084 2.11374 A28 2.12105 -0.00005 0.00000 -0.00012 -0.00011 2.12094 A29 2.08776 -0.00003 0.00001 -0.00315 -0.00316 2.08461 A30 2.07435 0.00008 0.00000 0.00331 0.00329 2.07764 A31 1.90619 0.00000 0.00000 -0.00216 -0.00217 1.90402 A32 1.73622 0.00041 -0.00003 0.01499 0.01495 1.75117 A33 1.98135 -0.00006 0.00005 -0.00594 -0.00589 1.97546 A34 1.98965 0.00000 -0.00001 -0.00034 -0.00038 1.98927 A35 1.91776 -0.00011 0.00002 -0.00371 -0.00367 1.91409 A36 1.94882 -0.00025 -0.00003 -0.00236 -0.00242 1.94640 A37 1.88694 0.00002 0.00000 -0.00193 -0.00194 1.88500 A38 1.99014 -0.00068 0.00002 -0.00709 -0.00708 1.98307 A39 2.04037 0.00020 -0.00001 0.00262 0.00261 2.04298 A40 2.25265 0.00049 -0.00001 0.00451 0.00449 2.25714 D1 -2.83868 -0.00021 -0.00027 -0.02564 -0.02592 -2.86461 D2 -0.73329 -0.00019 -0.00028 -0.02311 -0.02342 -0.75671 D3 1.28277 -0.00013 -0.00032 -0.02211 -0.02249 1.26029 D4 1.38300 0.00005 -0.00024 -0.02963 -0.02982 1.35318 D5 -2.79480 0.00008 -0.00025 -0.02710 -0.02731 -2.82211 D6 -0.77873 0.00014 -0.00030 -0.02610 -0.02638 -0.80511 D7 -0.77788 -0.00002 -0.00029 -0.03974 -0.04001 -0.81790 D8 1.32751 0.00000 -0.00030 -0.03722 -0.03751 1.29000 D9 -2.93961 0.00006 -0.00034 -0.03621 -0.03658 -2.97619 D10 -2.22009 0.00007 0.00051 -0.00292 -0.00236 -2.22245 D11 -0.18402 0.00015 0.00054 -0.00109 -0.00053 -0.18454 D12 1.98716 0.00013 0.00057 -0.00900 -0.00840 1.97876 D13 -0.04847 -0.00004 0.00052 0.00621 0.00673 -0.04174 D14 1.98760 0.00003 0.00054 0.00804 0.00857 1.99617 D15 -2.12441 0.00001 0.00058 0.00013 0.00069 -2.12371 D16 1.97001 -0.00002 0.00056 0.00843 0.00898 1.97899 D17 -2.27710 0.00005 0.00059 0.01026 0.01081 -2.26629 D18 -0.10592 0.00003 0.00062 0.00235 0.00294 -0.10299 D19 2.14071 0.00000 -0.00077 -0.04077 -0.04152 2.09919 D20 -1.00734 0.00001 -0.00083 -0.03422 -0.03503 -1.04237 D21 0.01775 0.00002 -0.00066 -0.03040 -0.03109 -0.01333 D22 -3.13029 0.00003 -0.00072 -0.02386 -0.02460 3.12829 D23 -1.97367 0.00000 -0.00073 -0.03072 -0.03145 -2.00513 D24 1.16146 0.00001 -0.00079 -0.02418 -0.02497 1.13650 D25 -1.81503 0.00010 -0.00052 0.04909 0.04857 -1.76645 D26 1.35650 0.00007 -0.00046 0.03160 0.03115 1.38765 D27 2.36827 0.00007 -0.00049 0.05204 0.05160 2.41987 D28 -0.74338 0.00003 -0.00042 0.03456 0.03418 -0.70921 D29 0.33651 -0.00002 -0.00046 0.03671 0.03620 0.37271 D30 -2.77515 -0.00005 -0.00040 0.01923 0.01878 -2.75636 D31 -3.11429 -0.00001 0.00001 -0.01511 -0.01512 -3.12940 D32 0.03583 -0.00005 0.00001 -0.02377 -0.02379 0.01204 D33 -0.00188 0.00003 -0.00006 0.00190 0.00185 -0.00003 D34 -3.13495 -0.00001 -0.00005 -0.00676 -0.00682 3.14141 D35 3.12047 0.00000 0.00000 0.01721 0.01718 3.13765 D36 -0.01342 0.00000 -0.00002 0.01016 0.01013 -0.00329 D37 0.00772 -0.00003 0.00006 0.00032 0.00038 0.00810 D38 -3.12617 -0.00003 0.00004 -0.00674 -0.00668 -3.13285 D39 -0.00369 0.00000 0.00001 -0.00420 -0.00419 -0.00788 D40 3.13789 -0.00002 0.00001 -0.00729 -0.00727 3.13061 D41 3.12941 0.00004 0.00001 0.00446 0.00446 3.13386 D42 -0.01220 0.00002 0.00001 0.00137 0.00137 -0.01083 D43 0.00358 -0.00002 0.00003 0.00421 0.00424 0.00782 D44 3.14095 -0.00002 0.00002 0.00505 0.00507 -3.13717 D45 -3.13800 0.00000 0.00003 0.00730 0.00732 -3.13067 D46 -0.00063 0.00000 0.00002 0.00814 0.00815 0.00752 D47 0.00210 0.00001 -0.00002 -0.00204 -0.00206 0.00004 D48 3.13342 0.00001 -0.00002 -0.00020 -0.00022 3.13321 D49 -3.13548 0.00001 -0.00002 -0.00283 -0.00284 -3.13832 D50 -0.00416 0.00001 -0.00001 -0.00098 -0.00100 -0.00516 D51 -0.00002 0.00000 0.00001 0.00257 0.00258 0.00256 D52 3.13743 0.00000 0.00000 0.00338 0.00339 3.14082 D53 -0.00790 0.00002 -0.00002 -0.00023 -0.00026 -0.00816 D54 3.12605 0.00001 0.00000 0.00674 0.00674 3.13279 D55 -3.13903 0.00002 -0.00003 -0.00209 -0.00212 -3.14116 D56 -0.00509 0.00002 -0.00001 0.00488 0.00487 -0.00021 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.109596 0.001800 NO RMS Displacement 0.031770 0.001200 NO Predicted change in Energy=-4.099501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013302 0.008785 -0.000444 2 6 0 -0.007848 0.073869 1.533380 3 6 0 1.375380 0.044747 2.148745 4 6 0 1.907358 -1.119915 2.708004 5 6 0 3.174411 -1.135239 3.284836 6 6 0 3.944591 0.031034 3.302832 7 6 0 3.431032 1.207197 2.748764 8 6 0 2.158374 1.205272 2.184951 9 1 0 1.765482 2.129253 1.763820 10 1 0 4.032537 2.111484 2.773614 11 8 0 5.197782 0.080730 3.849230 12 1 0 5.428475 -0.796886 4.195300 13 1 0 3.563666 -2.052105 3.723446 14 1 0 1.323345 -2.035686 2.694923 15 1 0 -0.506479 1.008330 1.828644 16 1 0 -0.617865 -0.753422 1.919100 17 7 0 -1.367786 0.430574 -0.524918 18 1 0 -1.595440 -0.394779 -1.148822 19 1 0 -2.073094 0.512919 0.205886 20 1 0 -1.354944 1.303434 -1.049822 21 6 0 0.234466 -1.412245 -0.625482 22 8 0 -0.720692 -1.820701 -1.354461 23 8 0 1.307297 -1.971049 -0.349192 24 1 0 0.716644 0.712627 -0.407947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535215 0.000000 3 C 2.559052 1.514213 0.000000 4 C 3.506935 2.544185 1.397215 0.000000 5 C 4.718408 3.828356 2.433019 1.392262 0.000000 6 C 5.155293 4.330655 2.816549 2.414295 1.397746 7 C 4.567030 3.819357 2.436599 2.781851 2.416658 8 C 3.305103 2.529256 1.400431 2.396474 2.778501 9 H 3.282237 2.724409 2.155345 3.386547 3.867232 10 H 5.337185 4.691990 3.423791 3.868156 3.396901 11 O 6.479241 5.697525 4.183743 3.683862 2.427170 12 H 6.918548 6.115361 4.617825 3.835969 2.454431 13 H 5.559616 4.698071 3.415417 2.154868 1.088367 14 H 3.637512 2.751632 2.151562 1.086223 2.141319 15 H 2.141933 1.099559 2.138305 3.336062 4.501593 16 H 2.152001 1.097867 2.159361 2.670850 4.048750 17 N 1.512484 2.492642 3.849974 4.856169 6.131684 18 H 1.996196 3.151871 4.460146 5.260278 6.554165 19 H 2.130603 2.494042 3.985707 4.977022 6.303386 20 H 2.139465 3.162187 4.389737 5.535024 6.726919 21 C 1.572065 2.632098 3.334793 3.741143 4.900060 22 O 2.383439 3.526637 4.488416 4.888904 6.096291 23 O 2.405275 3.074959 3.210570 3.229699 4.170234 24 H 1.092827 2.168330 2.723356 3.805937 4.805400 6 7 8 9 10 6 C 0.000000 7 C 1.397890 0.000000 8 C 2.412274 1.391958 0.000000 9 H 3.394054 2.143445 1.088787 0.000000 10 H 2.148506 1.086352 2.163384 2.481842 0.000000 11 O 1.368031 2.366719 3.643133 4.508444 2.576569 12 H 1.919339 3.177829 4.329400 5.281279 3.525400 13 H 2.159048 3.404504 3.866823 4.955538 4.296219 14 H 3.392907 3.868014 3.385433 4.290589 4.954284 15 H 4.789610 4.048476 2.695771 2.534261 4.765772 16 H 4.831780 4.574488 3.408029 3.743564 5.528483 17 N 6.559928 5.860784 4.514128 4.235705 6.547462 18 H 7.119725 6.559186 5.269281 5.113708 7.303491 19 H 6.784971 6.102758 4.722433 4.446837 6.813763 20 H 6.974931 6.110980 4.776692 4.282010 6.655566 21 C 5.592828 5.335264 4.295503 4.538169 6.196439 22 O 6.847202 6.575822 5.474758 5.613098 7.422686 23 O 4.929598 4.920247 4.151533 4.635432 5.817725 24 H 4.965288 4.192532 3.007391 2.797045 4.803569 11 12 13 14 15 11 O 0.000000 12 H 0.971182 0.000000 13 H 2.689822 2.296896 0.000000 14 H 4.563212 4.542890 2.465192 0.000000 15 H 6.122239 6.639544 5.433472 3.655780 0.000000 16 H 6.184090 6.460743 4.735763 2.452427 1.767586 17 N 7.896977 8.365183 6.966457 4.867443 2.571946 18 H 8.447159 8.834971 7.287119 5.097672 3.466966 19 H 8.144101 8.596776 7.122194 4.922041 2.309342 20 H 8.272480 8.828217 7.631281 5.687360 3.015385 21 C 6.847374 7.113110 5.514179 3.549567 3.525751 22 O 8.106922 8.346275 6.647889 4.541126 4.263973 23 O 6.080496 6.246213 4.656625 3.044844 4.112110 24 H 6.213167 6.757948 5.728672 4.189166 2.566284 16 17 18 19 20 16 H 0.000000 17 N 2.817349 0.000000 18 H 3.239819 1.059382 0.000000 19 H 2.580003 1.018977 1.699206 0.000000 20 H 3.686250 1.018613 1.718012 1.648470 0.000000 21 C 2.763226 2.444035 2.158165 3.118054 3.175090 22 O 3.444686 2.484977 1.685444 3.116000 3.202389 23 O 3.214656 3.599269 3.398516 4.231459 4.277925 24 H 3.057019 2.106676 2.668516 2.863444 2.247784 21 22 23 24 21 C 0.000000 22 O 1.269085 0.000000 23 O 1.240791 2.268460 0.000000 24 H 2.189725 3.062609 2.748533 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 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 1.998942 -0.553822 -0.247685 2 6 0 0.986275 -0.871241 0.861655 3 6 0 -0.444074 -0.516878 0.513271 4 6 0 -1.053093 0.643862 0.996994 5 6 0 -2.373374 0.955632 0.683860 6 6 0 -3.113349 0.101684 -0.138881 7 6 0 -2.522978 -1.064951 -0.633371 8 6 0 -1.204736 -1.364526 -0.301648 9 1 0 -0.758047 -2.280115 -0.685865 10 1 0 -3.107070 -1.727557 -1.265787 11 8 0 -4.411970 0.353450 -0.487743 12 1 0 -4.694679 1.187807 -0.078942 13 1 0 -2.829677 1.860491 1.080797 14 1 0 -0.488229 1.320674 1.631607 15 1 0 1.043463 -1.950176 1.065757 16 1 0 1.298926 -0.352422 1.777290 17 7 0 3.297021 -1.281777 0.021906 18 1 0 3.982153 -0.475715 -0.034207 19 1 0 3.336433 -1.701465 0.949604 20 1 0 3.515089 -2.005738 -0.660662 21 6 0 2.407975 0.957581 -0.388194 22 8 0 3.650170 1.164889 -0.231511 23 8 0 1.500028 1.767758 -0.630698 24 1 0 1.627139 -0.916171 -1.209318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9126747 0.3936477 0.3549610 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.3312590723 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.29D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007126 -0.001302 -0.001206 Ang= -0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1454 1351. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1675. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-12 for 1722 1681. Error on total polarization charges = 0.00594 SCF Done: E(RB3LYP) = -630.014586351 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001518461 0.002906809 -0.003196132 2 6 0.000432517 -0.001244543 0.002628205 3 6 -0.001261701 0.000084624 0.000032667 4 6 -0.001863418 -0.001819585 0.000649572 5 6 0.001037731 -0.001513796 0.001035618 6 6 0.000741129 -0.000258013 0.000296903 7 6 0.001072427 0.001742001 -0.000015886 8 6 -0.000372653 0.001802823 -0.000949925 9 1 0.000405410 -0.000141530 0.000423375 10 1 -0.000219341 -0.000156427 -0.000051036 11 8 0.000401407 0.000177695 0.000303409 12 1 0.000192092 0.000077784 0.000085024 13 1 0.000073963 0.000212872 -0.000294654 14 1 -0.000004972 0.000034598 -0.000331862 15 1 0.000745268 -0.001060156 0.000456633 16 1 0.000677416 0.000762606 0.000965030 17 7 0.000991286 0.000874344 -0.000344896 18 1 -0.000703242 -0.003207467 -0.001951527 19 1 -0.002718400 0.000346597 0.002354036 20 1 0.000084332 0.002194566 -0.001723797 21 6 -0.001553232 0.000291043 0.001346298 22 8 -0.000184638 -0.001776674 -0.001809891 23 8 0.000412076 0.000026073 -0.000190421 24 1 0.000096083 -0.000356245 0.000283258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003207467 RMS 0.001210056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005216541 RMS 0.001058893 Search for a local minimum. Step number 28 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 21 23 24 25 28 27 DE= 2.67D-04 DEPred=-4.10D-05 R=-6.51D+00 Trust test=-6.51D+00 RLast= 1.66D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93546. Iteration 1 RMS(Cart)= 0.02969355 RMS(Int)= 0.00023333 Iteration 2 RMS(Cart)= 0.00043798 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90114 0.00522 0.01503 0.00000 0.01503 2.91617 R2 2.85818 0.00273 0.00593 0.00000 0.00593 2.86411 R3 2.97077 0.00138 0.00293 0.00000 0.00293 2.97370 R4 2.06514 -0.00027 -0.00125 0.00000 -0.00125 2.06390 R5 2.86145 0.00064 0.00177 0.00000 0.00177 2.86322 R6 2.07787 -0.00112 -0.00272 0.00000 -0.00272 2.07515 R7 2.07467 -0.00061 -0.00240 0.00000 -0.00240 2.07227 R8 2.64035 0.00192 0.00368 0.00000 0.00368 2.64403 R9 2.64643 0.00215 0.00425 0.00000 0.00425 2.65068 R10 2.63099 0.00228 0.00461 0.00000 0.00461 2.63561 R11 2.05266 -0.00002 -0.00022 0.00000 -0.00022 2.05245 R12 2.64136 0.00178 0.00283 0.00000 0.00283 2.64418 R13 2.05672 -0.00027 -0.00102 0.00000 -0.00102 2.05570 R14 2.64163 0.00158 0.00305 0.00000 0.00305 2.64467 R15 2.58520 0.00070 0.00114 0.00000 0.00114 2.58634 R16 2.63042 0.00128 0.00200 0.00000 0.00200 2.63242 R17 2.05291 -0.00025 -0.00082 0.00000 -0.00082 2.05208 R18 2.05751 -0.00043 -0.00129 0.00000 -0.00129 2.05622 R19 1.83527 0.00001 0.00008 0.00000 0.00008 1.83534 R20 2.00194 0.00380 0.01986 0.00000 0.01986 2.02180 R21 1.92559 0.00359 0.00705 0.00000 0.00705 1.93264 R22 1.92490 0.00277 0.00522 0.00000 0.00522 1.93012 R23 2.39822 0.00175 0.00382 0.00000 0.00382 2.40204 R24 2.34476 0.00031 -0.00029 0.00000 -0.00029 2.34446 A1 1.91538 0.00204 0.01693 0.00000 0.01693 1.93231 A2 2.02082 -0.00103 -0.01174 0.00000 -0.01174 2.00908 A3 1.92077 -0.00033 -0.00031 0.00000 -0.00030 1.92047 A4 1.82901 -0.00092 -0.00634 0.00000 -0.00634 1.82266 A5 1.86424 -0.00022 0.00254 0.00000 0.00255 1.86679 A6 1.90567 0.00051 -0.00024 0.00000 -0.00024 1.90543 A7 1.99156 0.00226 0.00920 0.00000 0.00920 2.00076 A8 1.87832 -0.00016 0.00171 0.00000 0.00171 1.88004 A9 1.89346 0.00035 0.00790 0.00000 0.00790 1.90137 A10 1.89808 -0.00110 -0.00745 0.00000 -0.00744 1.89064 A11 1.92869 -0.00143 -0.00720 0.00000 -0.00720 1.92149 A12 1.86929 0.00000 -0.00498 0.00000 -0.00497 1.86432 A13 2.12528 -0.00045 -0.00253 0.00000 -0.00252 2.12276 A14 2.10054 0.00034 0.00204 0.00000 0.00204 2.10258 A15 2.05730 0.00010 0.00020 0.00000 0.00020 2.05750 A16 2.11942 -0.00033 -0.00070 0.00000 -0.00070 2.11872 A17 2.08659 -0.00002 -0.00146 0.00000 -0.00146 2.08513 A18 2.07717 0.00035 0.00213 0.00000 0.00213 2.07931 A19 2.09164 -0.00003 -0.00024 0.00000 -0.00024 2.09140 A20 2.09639 0.00011 0.00094 0.00000 0.00094 2.09733 A21 2.09515 -0.00007 -0.00070 0.00000 -0.00070 2.09445 A22 2.08807 0.00019 0.00073 0.00000 0.00073 2.08880 A23 2.14149 0.00035 0.00155 0.00000 0.00155 2.14304 A24 2.05362 -0.00054 -0.00229 0.00000 -0.00229 2.05133 A25 2.08895 0.00003 -0.00008 0.00000 -0.00008 2.08887 A26 2.08047 0.00009 0.00085 0.00000 0.00085 2.08132 A27 2.11374 -0.00012 -0.00079 0.00000 -0.00079 2.11295 A28 2.12094 0.00004 0.00011 0.00000 0.00011 2.12104 A29 2.08461 0.00037 0.00295 0.00000 0.00295 2.08756 A30 2.07764 -0.00041 -0.00308 0.00000 -0.00308 2.07456 A31 1.90402 0.00040 0.00203 0.00000 0.00203 1.90605 A32 1.75117 -0.00052 -0.01398 0.00000 -0.01398 1.73719 A33 1.97546 0.00054 0.00551 0.00000 0.00551 1.98097 A34 1.98927 0.00000 0.00035 0.00000 0.00036 1.98963 A35 1.91409 -0.00007 0.00343 0.00000 0.00343 1.91752 A36 1.94640 0.00014 0.00226 0.00000 0.00226 1.94867 A37 1.88500 -0.00011 0.00182 0.00000 0.00182 1.88682 A38 1.98307 0.00281 0.00662 0.00000 0.00662 1.98969 A39 2.04298 -0.00143 -0.00244 0.00000 -0.00244 2.04054 A40 2.25714 -0.00138 -0.00420 0.00000 -0.00420 2.25294 D1 -2.86461 -0.00036 0.02425 0.00000 0.02425 -2.84036 D2 -0.75671 -0.00043 0.02190 0.00000 0.02191 -0.73480 D3 1.26029 -0.00034 0.02103 0.00000 0.02104 1.28132 D4 1.35318 0.00001 0.02790 0.00000 0.02789 1.38107 D5 -2.82211 -0.00006 0.02555 0.00000 0.02555 -2.79656 D6 -0.80511 0.00003 0.02468 0.00000 0.02468 -0.78043 D7 -0.81790 0.00039 0.03743 0.00000 0.03743 -0.78047 D8 1.29000 0.00032 0.03509 0.00000 0.03509 1.32509 D9 -2.97619 0.00041 0.03421 0.00000 0.03422 -2.94197 D10 -2.22245 0.00054 0.00221 0.00000 0.00221 -2.22024 D11 -0.18454 0.00039 0.00049 0.00000 0.00049 -0.18405 D12 1.97876 0.00069 0.00786 0.00000 0.00786 1.98662 D13 -0.04174 -0.00011 -0.00630 0.00000 -0.00630 -0.04804 D14 1.99617 -0.00026 -0.00801 0.00000 -0.00801 1.98815 D15 -2.12371 0.00004 -0.00065 0.00000 -0.00065 -2.12436 D16 1.97899 -0.00006 -0.00840 0.00000 -0.00840 1.97059 D17 -2.26629 -0.00021 -0.01011 0.00000 -0.01011 -2.27640 D18 -0.10299 0.00009 -0.00275 0.00000 -0.00275 -0.10573 D19 2.09919 0.00115 0.03884 0.00000 0.03884 2.13802 D20 -1.04237 0.00047 0.03277 0.00000 0.03277 -1.00960 D21 -0.01333 -0.00015 0.02908 0.00000 0.02908 0.01575 D22 3.12829 -0.00083 0.02301 0.00000 0.02301 -3.13188 D23 -2.00513 0.00034 0.02942 0.00000 0.02942 -1.97570 D24 1.13650 -0.00034 0.02336 0.00000 0.02336 1.15985 D25 -1.76645 -0.00030 -0.04544 0.00000 -0.04544 -1.81189 D26 1.38765 -0.00009 -0.02914 0.00000 -0.02914 1.35851 D27 2.41987 -0.00078 -0.04827 0.00000 -0.04827 2.37160 D28 -0.70921 -0.00056 -0.03197 0.00000 -0.03197 -0.74118 D29 0.37271 0.00071 -0.03387 0.00000 -0.03386 0.33885 D30 -2.75636 0.00092 -0.01757 0.00000 -0.01757 -2.77393 D31 -3.12940 0.00016 0.01414 0.00000 0.01414 -3.11526 D32 0.01204 0.00032 0.02225 0.00000 0.02225 0.03429 D33 -0.00003 -0.00004 -0.00173 0.00000 -0.00173 -0.00176 D34 3.14141 0.00011 0.00638 0.00000 0.00638 -3.13539 D35 3.13765 -0.00024 -0.01607 0.00000 -0.01607 3.12158 D36 -0.00329 -0.00006 -0.00947 0.00000 -0.00947 -0.01276 D37 0.00810 -0.00003 -0.00035 0.00000 -0.00035 0.00775 D38 -3.13285 0.00015 0.00625 0.00000 0.00625 -3.12660 D39 -0.00788 0.00011 0.00392 0.00000 0.00392 -0.00396 D40 3.13061 0.00013 0.00680 0.00000 0.00680 3.13742 D41 3.13386 -0.00005 -0.00417 0.00000 -0.00417 3.12970 D42 -0.01083 -0.00002 -0.00128 0.00000 -0.00128 -0.01211 D43 0.00782 -0.00010 -0.00397 0.00000 -0.00397 0.00386 D44 -3.13717 -0.00015 -0.00474 0.00000 -0.00474 3.14127 D45 -3.13067 -0.00012 -0.00685 0.00000 -0.00685 -3.13752 D46 0.00752 -0.00017 -0.00763 0.00000 -0.00763 -0.00011 D47 0.00004 0.00003 0.00193 0.00000 0.00193 0.00197 D48 3.13321 -0.00003 0.00020 0.00000 0.00020 3.13341 D49 -3.13832 0.00008 0.00266 0.00000 0.00266 -3.13566 D50 -0.00516 0.00002 0.00093 0.00000 0.00093 -0.00422 D51 0.00256 0.00000 -0.00241 0.00000 -0.00241 0.00014 D52 3.14082 -0.00005 -0.00317 0.00000 -0.00317 3.13765 D53 -0.00816 0.00004 0.00024 0.00000 0.00024 -0.00792 D54 3.13279 -0.00014 -0.00631 0.00000 -0.00631 3.12648 D55 -3.14116 0.00009 0.00199 0.00000 0.00199 -3.13917 D56 -0.00021 -0.00009 -0.00456 0.00000 -0.00456 -0.00477 Item Value Threshold Converged? Maximum Force 0.005217 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.102438 0.001800 NO RMS Displacement 0.029720 0.001200 NO Predicted change in Energy=-5.015719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025754 0.011823 -0.008030 2 6 0 0.001799 0.046258 1.534508 3 6 0 1.389734 0.027996 2.141952 4 6 0 1.921166 -1.128608 2.722896 5 6 0 3.187056 -1.131801 3.308308 6 6 0 3.952938 0.039196 3.316704 7 6 0 3.439796 1.206970 2.740862 8 6 0 2.170569 1.192975 2.166965 9 1 0 1.778945 2.112010 1.735719 10 1 0 4.036979 2.113772 2.758058 11 8 0 5.201170 0.104406 3.874216 12 1 0 5.434318 -0.765252 4.238371 13 1 0 3.579208 -2.041503 3.757782 14 1 0 1.340919 -2.046672 2.712774 15 1 0 -0.504312 0.965766 1.857356 16 1 0 -0.589177 -0.793239 1.919885 17 7 0 -1.378851 0.452063 -0.529972 18 1 0 -1.601573 -0.377967 -1.167240 19 1 0 -2.091301 0.531159 0.199477 20 1 0 -1.357671 1.331093 -1.049651 21 6 0 0.198608 -1.407967 -0.648437 22 8 0 -0.747308 -1.787992 -1.407735 23 8 0 1.253089 -1.994181 -0.359297 24 1 0 0.713043 0.707922 -0.411083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543168 0.000000 3 C 2.574157 1.515151 0.000000 4 C 3.542461 2.544905 1.399160 0.000000 5 C 4.756902 3.831455 2.436367 1.394703 0.000000 6 C 5.185035 4.334486 2.819607 2.417534 1.399242 7 C 4.582010 3.823921 2.439555 2.785944 2.419860 8 C 3.309011 2.533481 1.402678 2.400210 2.782174 9 H 3.272367 2.732410 2.158616 3.390627 3.870158 10 H 5.345580 4.696208 3.426070 3.871812 3.399837 11 O 6.511615 5.701848 4.187317 3.688399 2.430044 12 H 6.960470 6.122229 4.624163 3.843297 2.459586 13 H 5.602966 4.701015 3.418703 2.157190 1.087827 14 H 3.675318 2.749892 2.152317 1.086108 2.144731 15 H 2.149114 1.098123 2.132560 3.319412 4.486785 16 H 2.163892 1.096596 2.154026 2.656900 4.037608 17 N 1.515621 2.516536 3.870926 4.895894 6.171590 18 H 1.994721 3.170207 4.479226 5.301538 6.597709 19 H 2.139919 2.529527 4.017958 5.022187 6.347544 20 H 2.144634 3.190116 4.408245 5.570728 6.761080 21 C 1.573615 2.630353 3.356641 3.796199 4.966177 22 O 2.391474 3.547172 4.523830 4.961618 6.176639 23 O 2.404761 3.052149 3.219335 3.270391 4.235003 24 H 1.092166 2.174625 2.727306 3.828084 4.831066 6 7 8 9 10 6 C 0.000000 7 C 1.399502 0.000000 8 C 2.414528 1.393015 0.000000 9 H 3.394454 2.141924 1.088103 0.000000 10 H 2.150120 1.085916 2.163502 2.478688 0.000000 11 O 1.368632 2.366976 3.644753 4.507246 2.576568 12 H 1.921222 3.179671 4.333294 5.282391 3.525998 13 H 2.159521 3.406779 3.869988 4.957959 4.298292 14 H 3.396795 3.871984 3.388442 4.294315 4.957831 15 H 4.780721 4.049043 2.702308 2.557720 4.769958 16 H 4.824402 4.572468 3.409149 3.752652 5.527618 17 N 6.587514 5.872615 4.518938 4.226163 6.550086 18 H 7.150690 6.572723 5.273882 5.104415 7.308214 19 H 6.818501 6.124410 4.740522 4.453979 6.826918 20 H 6.995471 6.115480 4.776419 4.266905 6.649322 21 C 5.649036 5.369408 4.310454 4.535626 6.224142 22 O 6.910228 6.611543 5.493510 5.610105 7.447617 23 O 4.993675 4.963874 4.169140 4.639657 5.860309 24 H 4.984026 4.197499 3.000999 2.777835 4.802959 11 12 13 14 15 11 O 0.000000 12 H 0.971221 0.000000 13 H 2.692442 2.302438 0.000000 14 H 4.569203 4.552516 2.470224 0.000000 15 H 6.112461 6.628196 5.415756 3.634748 0.000000 16 H 6.176835 6.454352 4.723500 2.434139 1.762161 17 N 7.925554 8.404655 7.013205 4.914898 2.593848 18 H 8.480935 8.881125 7.339188 5.147557 3.486801 19 H 8.177160 8.638767 7.171806 4.974134 2.335805 20 H 8.292624 8.859399 7.671935 5.731276 3.051619 21 C 6.911387 7.190732 5.589685 3.607015 3.522457 22 O 8.177075 8.434276 6.742816 4.626683 4.278207 23 O 6.157437 6.334943 4.728996 3.073774 4.094300 24 H 6.234685 6.788086 5.757923 4.211947 2.587326 16 17 18 19 20 16 H 0.000000 17 N 2.859399 0.000000 18 H 3.275323 1.069890 0.000000 19 H 2.640117 1.022710 1.712968 0.000000 20 H 3.731155 1.021376 1.730376 1.654819 0.000000 21 C 2.755862 2.441746 2.137922 3.118149 3.175757 22 O 3.476722 2.487401 1.666067 3.125366 3.198353 23 O 3.167155 3.597269 3.378463 4.227826 4.283702 24 H 3.063116 2.110833 2.666153 2.875478 2.254765 21 22 23 24 21 C 0.000000 22 O 1.271106 0.000000 23 O 1.240636 2.267889 0.000000 24 H 2.190426 3.058681 2.756028 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007511 -0.561376 -0.233246 2 6 0 0.973488 -0.828706 0.880621 3 6 0 -0.455480 -0.486190 0.511273 4 6 0 -1.080143 0.670291 0.990854 5 6 0 -2.405747 0.965087 0.672945 6 6 0 -3.134967 0.095793 -0.145862 7 6 0 -2.528729 -1.066439 -0.636063 8 6 0 -1.205924 -1.347912 -0.302222 9 1 0 -0.752269 -2.262339 -0.679035 10 1 0 -3.103472 -1.740051 -1.264656 11 8 0 -4.438111 0.325354 -0.495537 12 1 0 -4.736274 1.155874 -0.089819 13 1 0 -2.872939 1.868029 1.059980 14 1 0 -0.521171 1.358509 1.618178 15 1 0 1.019112 -1.897275 1.129520 16 1 0 1.271477 -0.279961 1.782067 17 7 0 3.299411 -1.303340 0.045304 18 1 0 3.990735 -0.490423 -0.031516 19 1 0 3.342705 -1.708934 0.983151 20 1 0 3.508602 -2.040956 -0.629507 21 6 0 2.444936 0.941902 -0.391597 22 8 0 3.696015 1.131743 -0.271297 23 8 0 1.546876 1.767143 -0.618848 24 1 0 1.629710 -0.927725 -1.190264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9261052 0.3877715 0.3507828 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 769.2329671734 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000477 -0.000083 -0.000077 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006648 0.001219 0.001129 Ang= 0.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10852812. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 6.57D-15 for 1602 38. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1185. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-12 for 1394 1371. Error on total polarization charges = 0.00595 SCF Done: E(RB3LYP) = -630.014854512 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000308384 0.000418418 -0.000205144 2 6 -0.000248094 -0.000121660 0.000084049 3 6 -0.000011548 -0.000030502 0.000020555 4 6 -0.000161155 -0.000104226 -0.000197258 5 6 0.000170969 -0.000041313 0.000073184 6 6 0.000036496 -0.000151766 0.000052593 7 6 0.000021207 0.000127834 -0.000044789 8 6 0.000007796 0.000180532 -0.000059385 9 1 -0.000010095 -0.000022353 -0.000021358 10 1 -0.000003355 0.000000116 0.000005780 11 8 0.000007019 0.000015275 0.000025282 12 1 0.000017617 0.000005669 -0.000006398 13 1 0.000009444 -0.000027413 -0.000012221 14 1 -0.000007981 -0.000053009 0.000060314 15 1 0.000066302 -0.000056973 0.000040301 16 1 0.000066985 0.000088948 0.000027361 17 7 0.000240645 -0.000864856 -0.000080945 18 1 -0.000189841 0.000205565 -0.000013464 19 1 -0.000231398 0.000093495 0.000251114 20 1 0.000003842 0.000109836 -0.000330766 21 6 -0.000205631 -0.000132779 0.000027506 22 8 -0.000056171 0.000350106 0.000098728 23 8 0.000144518 0.000017286 0.000101260 24 1 0.000024046 -0.000006228 0.000103700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864856 RMS 0.000166680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452755 RMS 0.000113093 Search for a local minimum. Step number 29 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 21 23 24 25 28 27 29 ITU= 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00050 0.00000 0.00106 0.00291 0.01802 Eigenvalues --- 0.02057 0.02242 0.02595 0.02735 0.02775 Eigenvalues --- 0.02834 0.02840 0.02849 0.02885 0.03194 Eigenvalues --- 0.03329 0.04300 0.04572 0.05194 0.05592 Eigenvalues --- 0.06057 0.07212 0.09594 0.12046 0.13056 Eigenvalues --- 0.13724 0.15684 0.15935 0.15949 0.15990 Eigenvalues --- 0.16038 0.16062 0.16999 0.19249 0.21792 Eigenvalues --- 0.22295 0.23045 0.23784 0.24161 0.25020 Eigenvalues --- 0.25213 0.27001 0.28538 0.30367 0.31429 Eigenvalues --- 0.31992 0.32064 0.32317 0.32540 0.33028 Eigenvalues --- 0.33257 0.33301 0.33613 0.39712 0.42427 Eigenvalues --- 0.50262 0.50521 0.52763 0.53178 0.53991 Eigenvalues --- 0.55072 0.56307 0.56368 0.58552 0.72572 Eigenvalues --- 0.98504 RFO step: Lambda=-6.52806103D-04 EMin=-4.97586667D-04 Quartic linear search produced a step of 0.05167. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.05444684 RMS(Int)= 0.00102536 Iteration 2 RMS(Cart)= 0.00137752 RMS(Int)= 0.00003457 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00003456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91617 0.00008 -0.00005 -0.00305 -0.00311 2.91306 R2 2.86411 0.00008 -0.00002 -0.00250 -0.00252 2.86159 R3 2.97370 -0.00031 -0.00001 -0.00378 -0.00379 2.96991 R4 2.06390 -0.00002 0.00000 -0.00144 -0.00143 2.06246 R5 2.86322 0.00001 -0.00001 -0.00078 -0.00078 2.86244 R6 2.07515 -0.00007 0.00001 -0.00086 -0.00085 2.07430 R7 2.07227 -0.00009 0.00001 -0.00213 -0.00212 2.07014 R8 2.64403 0.00012 -0.00001 0.00068 0.00066 2.64469 R9 2.65068 0.00012 -0.00002 0.00201 0.00199 2.65267 R10 2.63561 0.00020 -0.00002 0.00280 0.00278 2.63839 R11 2.05245 0.00005 0.00000 -0.00102 -0.00101 2.05143 R12 2.64418 0.00005 -0.00001 0.00146 0.00145 2.64563 R13 2.05570 0.00002 0.00000 -0.00014 -0.00013 2.05556 R14 2.64467 0.00019 -0.00001 0.00279 0.00278 2.64745 R15 2.58634 0.00003 0.00000 0.00065 0.00065 2.58699 R16 2.63242 0.00007 -0.00001 0.00229 0.00228 2.63469 R17 2.05208 0.00000 0.00000 -0.00067 -0.00067 2.05142 R18 2.05622 -0.00001 0.00000 -0.00054 -0.00054 2.05568 R19 1.83534 -0.00001 0.00000 -0.00001 -0.00001 1.83534 R20 2.02180 -0.00011 -0.00007 0.00533 0.00526 2.02706 R21 1.93264 0.00034 -0.00003 0.00420 0.00417 1.93681 R22 1.93012 0.00026 -0.00002 0.00644 0.00642 1.93654 R23 2.40204 -0.00012 -0.00001 0.00162 0.00160 2.40364 R24 2.34446 0.00014 0.00000 0.00077 0.00077 2.34523 A1 1.93231 0.00027 -0.00006 0.01491 0.01470 1.94702 A2 2.00908 -0.00007 0.00004 -0.02435 -0.02425 1.98483 A3 1.92047 -0.00007 0.00000 0.00203 0.00198 1.92244 A4 1.82266 -0.00033 0.00002 -0.00690 -0.00680 1.81586 A5 1.86679 0.00008 -0.00001 0.00368 0.00362 1.87041 A6 1.90543 0.00012 0.00000 0.01219 0.01219 1.91761 A7 2.00076 -0.00021 -0.00003 -0.01737 -0.01743 1.98332 A8 1.88004 0.00013 -0.00001 0.01205 0.01207 1.89211 A9 1.90137 0.00008 -0.00003 -0.00111 -0.00123 1.90013 A10 1.89064 0.00004 0.00003 0.00532 0.00541 1.89605 A11 1.92149 0.00001 0.00003 -0.00006 -0.00013 1.92136 A12 1.86432 -0.00004 0.00002 0.00282 0.00282 1.86714 A13 2.12276 -0.00005 0.00001 0.00068 0.00067 2.12343 A14 2.10258 -0.00001 -0.00001 -0.00092 -0.00095 2.10164 A15 2.05750 0.00006 0.00000 0.00054 0.00051 2.05801 A16 2.11872 -0.00004 0.00000 0.00057 0.00055 2.11927 A17 2.08513 0.00007 0.00001 0.00195 0.00194 2.08707 A18 2.07931 -0.00003 -0.00001 -0.00245 -0.00247 2.07684 A19 2.09140 -0.00002 0.00000 -0.00116 -0.00117 2.09023 A20 2.09733 0.00000 0.00000 -0.00007 -0.00007 2.09726 A21 2.09445 0.00002 0.00000 0.00123 0.00124 2.09569 A22 2.08880 0.00003 0.00000 0.00106 0.00105 2.08985 A23 2.14304 0.00003 -0.00001 0.00046 0.00046 2.14350 A24 2.05133 -0.00006 0.00001 -0.00153 -0.00151 2.04982 A25 2.08887 0.00001 0.00000 -0.00065 -0.00066 2.08821 A26 2.08132 0.00000 0.00000 0.00035 0.00035 2.08168 A27 2.11295 -0.00001 0.00000 0.00029 0.00030 2.11324 A28 2.12104 -0.00005 0.00000 -0.00029 -0.00030 2.12074 A29 2.08756 0.00000 -0.00001 -0.00185 -0.00186 2.08570 A30 2.07456 0.00005 0.00001 0.00212 0.00214 2.07670 A31 1.90605 0.00003 -0.00001 0.00085 0.00084 1.90689 A32 1.73719 0.00034 0.00005 0.00487 0.00489 1.74208 A33 1.98097 -0.00001 -0.00002 0.00119 0.00115 1.98212 A34 1.98963 -0.00001 0.00000 -0.00642 -0.00643 1.98320 A35 1.91752 -0.00011 -0.00001 0.01299 0.01294 1.93046 A36 1.94867 -0.00022 -0.00001 -0.01145 -0.01146 1.93720 A37 1.88682 0.00001 -0.00001 -0.00048 -0.00049 1.88633 A38 1.98969 -0.00045 -0.00002 -0.00284 -0.00293 1.98676 A39 2.04054 0.00009 0.00001 0.00042 0.00036 2.04090 A40 2.25294 0.00036 0.00001 0.00254 0.00249 2.25543 D1 -2.84036 -0.00022 -0.00009 -0.01984 -0.01993 -2.86029 D2 -0.73480 -0.00021 -0.00008 -0.01553 -0.01567 -0.75048 D3 1.28132 -0.00014 -0.00007 -0.00637 -0.00650 1.27483 D4 1.38107 0.00006 -0.00010 -0.00530 -0.00531 1.37576 D5 -2.79656 0.00007 -0.00009 -0.00099 -0.00105 -2.79761 D6 -0.78043 0.00013 -0.00009 0.00818 0.00813 -0.77231 D7 -0.78047 0.00001 -0.00013 -0.00488 -0.00499 -0.78545 D8 1.32509 0.00002 -0.00013 -0.00057 -0.00073 1.32436 D9 -2.94197 0.00008 -0.00012 0.00859 0.00845 -2.93352 D10 -2.22024 0.00010 -0.00001 0.05155 0.05157 -2.16867 D11 -0.18405 0.00016 0.00000 0.06993 0.06998 -0.11407 D12 1.98662 0.00016 -0.00003 0.06493 0.06494 2.05156 D13 -0.04804 -0.00004 0.00002 0.02617 0.02617 -0.02187 D14 1.98815 0.00002 0.00003 0.04455 0.04457 2.03272 D15 -2.12436 0.00002 0.00000 0.03955 0.03954 -2.08482 D16 1.97059 -0.00002 0.00003 0.03836 0.03836 2.00895 D17 -2.27640 0.00004 0.00004 0.05674 0.05676 -2.21964 D18 -0.10573 0.00004 0.00001 0.05174 0.05173 -0.05401 D19 2.13802 0.00007 -0.00014 0.00232 0.00229 2.14032 D20 -1.00960 0.00004 -0.00012 0.02182 0.02181 -0.98779 D21 0.01575 0.00001 -0.00010 0.00292 0.00273 0.01848 D22 -3.13188 -0.00002 -0.00008 0.02242 0.02225 -3.10963 D23 -1.97570 0.00003 -0.00010 -0.00321 -0.00334 -1.97904 D24 1.15985 -0.00001 -0.00008 0.01629 0.01619 1.17604 D25 -1.81189 0.00007 0.00016 0.06409 0.06423 -1.74766 D26 1.35851 0.00006 0.00010 0.05141 0.05149 1.41001 D27 2.37160 0.00001 0.00017 0.05615 0.05633 2.42793 D28 -0.74118 -0.00001 0.00011 0.04347 0.04359 -0.69759 D29 0.33885 0.00003 0.00012 0.04975 0.04988 0.38873 D30 -2.77393 0.00001 0.00006 0.03706 0.03714 -2.73679 D31 -3.11526 0.00001 -0.00005 -0.00009 -0.00015 -3.11541 D32 0.03429 -0.00002 -0.00008 -0.00990 -0.00999 0.02430 D33 -0.00176 0.00002 0.00001 0.01225 0.01226 0.01050 D34 -3.13539 -0.00001 -0.00002 0.00244 0.00241 -3.13298 D35 3.12158 -0.00002 0.00006 -0.00064 -0.00059 3.12099 D36 -0.01276 0.00000 0.00003 0.00273 0.00276 -0.01001 D37 0.00775 -0.00003 0.00000 -0.01287 -0.01287 -0.00512 D38 -3.12660 -0.00002 -0.00002 -0.00949 -0.00952 -3.13612 D39 -0.00396 0.00000 -0.00001 -0.00366 -0.00367 -0.00763 D40 3.13742 -0.00001 -0.00002 -0.00419 -0.00421 3.13320 D41 3.12970 0.00003 0.00001 0.00614 0.00614 3.13584 D42 -0.01211 0.00002 0.00000 0.00560 0.00560 -0.00651 D43 0.00386 -0.00002 0.00001 -0.00473 -0.00472 -0.00087 D44 3.14127 -0.00003 0.00002 -0.00504 -0.00503 3.13625 D45 -3.13752 -0.00001 0.00002 -0.00420 -0.00418 3.14148 D46 -0.00011 -0.00001 0.00003 -0.00451 -0.00448 -0.00459 D47 0.00197 0.00001 -0.00001 0.00414 0.00414 0.00610 D48 3.13341 0.00000 0.00000 0.00272 0.00272 3.13613 D49 -3.13566 0.00002 -0.00001 0.00443 0.00442 -3.13125 D50 -0.00422 0.00001 0.00000 0.00301 0.00300 -0.00122 D51 0.00014 0.00000 0.00001 0.00200 0.00201 0.00215 D52 3.13765 0.00000 0.00001 0.00170 0.00172 3.13936 D53 -0.00792 0.00002 0.00000 0.00485 0.00485 -0.00307 D54 3.12648 0.00000 0.00002 0.00148 0.00150 3.12798 D55 -3.13917 0.00003 -0.00001 0.00629 0.00629 -3.13288 D56 -0.00477 0.00001 0.00002 0.00293 0.00294 -0.00183 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.240558 0.001800 NO RMS Displacement 0.054570 0.001200 NO Predicted change in Energy=-8.658787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021747 0.020080 0.003212 2 6 0 -0.012081 0.075806 1.543698 3 6 0 1.378404 0.045794 2.143765 4 6 0 1.926351 -1.129690 2.669713 5 6 0 3.196342 -1.144938 3.249539 6 6 0 3.950067 0.033646 3.303046 7 6 0 3.424497 1.219342 2.773312 8 6 0 2.151800 1.215705 2.204032 9 1 0 1.749041 2.145152 1.807471 10 1 0 4.013380 2.129919 2.823453 11 8 0 5.198350 0.091201 3.862127 12 1 0 5.442962 -0.789317 4.190938 13 1 0 3.599148 -2.068641 3.659091 14 1 0 1.354925 -2.051840 2.630004 15 1 0 -0.510825 1.000971 1.860253 16 1 0 -0.607519 -0.757648 1.932114 17 7 0 -1.362729 0.441081 -0.560337 18 1 0 -1.594132 -0.425625 -1.148470 19 1 0 -2.079316 0.592314 0.156662 20 1 0 -1.316790 1.280686 -1.146096 21 6 0 0.200365 -1.422844 -0.578677 22 8 0 -0.737916 -1.820012 -1.340092 23 8 0 1.233973 -2.015849 -0.231999 24 1 0 0.726841 0.702935 -0.402372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541524 0.000000 3 C 2.557938 1.514736 0.000000 4 C 3.496754 2.545319 1.399511 0.000000 5 C 4.717203 3.833286 2.438336 1.396176 0.000000 6 C 5.163758 4.335401 2.820910 2.418655 1.400009 7 C 4.581297 3.824878 2.441320 2.788033 2.422533 8 C 3.316239 2.533336 1.403733 2.401784 2.785101 9 H 3.302571 2.730076 2.158186 3.391090 3.872846 10 H 5.356065 4.696965 3.427630 3.873548 3.402027 11 O 6.491972 5.702976 4.188893 3.690312 2.431325 12 H 6.932188 6.124852 4.626983 3.846626 2.461707 13 H 5.553295 4.702607 3.420345 2.158413 1.087756 14 H 3.617749 2.752388 2.153381 1.085571 2.144088 15 H 2.156373 1.097671 2.135867 3.336880 4.503124 16 H 2.160706 1.095473 2.152720 2.665139 4.044127 17 N 1.514286 2.526785 3.870688 4.870174 6.149450 18 H 1.999354 3.162608 4.460606 5.240995 6.542823 19 H 2.141165 2.542462 4.025305 5.032503 6.357397 20 H 2.141768 3.223196 4.428567 5.557722 6.750823 21 C 1.571610 2.606830 3.310040 3.690123 4.869122 22 O 2.388158 3.526643 4.483001 4.863476 6.082666 23 O 2.403573 3.013431 3.148886 3.112009 4.090291 24 H 1.091409 2.174048 2.709092 3.772936 4.780118 6 7 8 9 10 6 C 0.000000 7 C 1.400970 0.000000 8 C 2.416374 1.394220 0.000000 9 H 3.397016 2.144091 1.087817 0.000000 10 H 2.151366 1.085563 2.164474 2.481871 0.000000 11 O 1.368975 2.367441 3.646266 4.509774 2.576697 12 H 1.922071 3.180971 4.335857 5.285554 3.526423 13 H 2.160908 3.409683 3.872847 4.960589 4.300905 14 H 3.396616 3.873538 3.390179 4.294954 4.959023 15 H 4.787163 4.045754 2.693301 2.533561 4.761377 16 H 4.824645 4.568726 3.403220 3.741010 5.521344 17 N 6.581606 5.885273 4.538027 4.265382 6.573032 18 H 7.124961 6.578216 5.288217 5.150076 7.331518 19 H 6.823877 6.126334 4.741590 4.448908 6.826195 20 H 7.006408 6.151855 4.822727 4.343982 6.699942 21 C 5.590117 5.349019 4.302733 4.563189 6.223801 22 O 6.853609 6.594198 5.488793 5.640446 7.450629 23 O 4.906540 4.929173 4.149650 4.662473 5.852203 24 H 4.956537 4.198690 3.014430 2.829892 4.821158 11 12 13 14 15 11 O 0.000000 12 H 0.971218 0.000000 13 H 2.695105 2.306335 0.000000 14 H 4.569756 4.554397 2.468976 0.000000 15 H 6.117995 6.639639 5.436011 3.659671 0.000000 16 H 6.176861 6.458453 4.732568 2.452177 1.762740 17 N 7.920124 8.390824 6.980151 4.876328 2.626494 18 H 8.456417 8.840941 7.265143 5.061460 3.501591 19 H 8.182053 8.646904 7.182802 4.990288 2.351464 20 H 8.303265 8.857940 7.646846 5.701115 3.125052 21 C 6.855139 7.115857 5.470600 3.467604 3.511274 22 O 8.121272 8.358103 6.622973 4.493928 4.272203 23 O 6.076003 6.227547 4.553836 2.864783 4.064853 24 H 6.209232 6.750342 5.694494 4.144705 2.596173 16 17 18 19 20 16 H 0.000000 17 N 2.866985 0.000000 18 H 3.251713 1.072673 0.000000 19 H 2.672230 1.024917 1.724811 0.000000 20 H 3.759421 1.024773 1.728704 1.659060 0.000000 21 C 2.720153 2.432656 2.130570 3.130261 3.151634 22 O 3.442812 2.472034 1.647465 3.139896 3.160230 23 O 3.107659 3.589871 3.371484 4.234555 4.267212 24 H 3.060007 2.111829 2.686489 2.863437 2.250188 21 22 23 24 21 C 0.000000 22 O 1.271953 0.000000 23 O 1.241042 2.270367 0.000000 24 H 2.197088 3.064325 2.770919 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001561 -0.572091 -0.246576 2 6 0 0.987751 -0.846151 0.881865 3 6 0 -0.439700 -0.498062 0.513566 4 6 0 -1.036042 0.696682 0.932606 5 6 0 -2.362005 0.998490 0.616311 6 6 0 -3.117558 0.097544 -0.143596 7 6 0 -2.536884 -1.099749 -0.581803 8 6 0 -1.213235 -1.386037 -0.250377 9 1 0 -0.777091 -2.324593 -0.585396 10 1 0 -3.131247 -1.795185 -1.166224 11 8 0 -4.423425 0.327214 -0.484267 12 1 0 -4.703562 1.183093 -0.120595 13 1 0 -2.807370 1.929741 0.959290 14 1 0 -0.459998 1.406648 1.517916 15 1 0 1.033863 -1.912558 1.137857 16 1 0 1.292369 -0.289352 1.774750 17 7 0 3.316500 -1.280506 0.002714 18 1 0 3.986072 -0.443569 -0.040139 19 1 0 3.368534 -1.737575 0.918594 20 1 0 3.550935 -1.975260 -0.713189 21 6 0 2.403387 0.941257 -0.381746 22 8 0 3.653063 1.152742 -0.274747 23 8 0 1.482253 1.753805 -0.559131 24 1 0 1.613212 -0.939232 -1.198188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9372917 0.3941126 0.3536242 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.5631318574 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.38D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003412 -0.001872 -0.001270 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 5.87D-15 for 1519 80. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 775. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-11 for 1313 1276. Error on total polarization charges = 0.00606 SCF Done: E(RB3LYP) = -630.014574239 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000630898 -0.001128768 -0.001279829 2 6 0.000350009 0.000306013 -0.000223082 3 6 0.001267904 0.000774572 0.000804669 4 6 0.000679982 0.000345627 0.001991268 5 6 -0.000866597 0.001062921 -0.000729111 6 6 -0.000382093 0.000586343 -0.000386185 7 6 -0.000537806 -0.001256594 -0.000024821 8 6 0.000005625 -0.001008393 0.000832030 9 1 0.000046525 0.000260295 0.000058138 10 1 0.000176263 0.000149101 -0.000031214 11 8 0.000019793 -0.000035516 -0.000103932 12 1 -0.000102133 -0.000009091 -0.000043287 13 1 0.000052985 -0.000005556 0.000060692 14 1 -0.000057372 0.000135599 -0.000392009 15 1 0.000104395 0.000144839 -0.000254202 16 1 -0.000456271 -0.000167469 0.000362960 17 7 -0.001472765 0.003959609 0.000583562 18 1 0.000814944 0.000473355 0.000713178 19 1 0.000780189 -0.000188998 -0.001319213 20 1 -0.000343862 -0.001944102 0.001604791 21 6 -0.000277424 -0.000736200 0.000302172 22 8 0.001098617 -0.001375890 -0.000246060 23 8 -0.000570060 -0.000350032 -0.002185313 24 1 0.000300049 0.000008333 -0.000095201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003959609 RMS 0.000882248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004408100 RMS 0.000956382 Search for a local minimum. Step number 30 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 25 28 27 29 30 DE= 2.80D-04 DEPred=-8.66D-05 R=-3.24D+00 Trust test=-3.24D+00 RLast= 2.10D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00000 0.00066 0.00206 0.00893 0.01870 Eigenvalues --- 0.02073 0.02249 0.02667 0.02735 0.02831 Eigenvalues --- 0.02839 0.02843 0.02851 0.02916 0.03333 Eigenvalues --- 0.04185 0.04499 0.05007 0.05437 0.05890 Eigenvalues --- 0.06689 0.07552 0.09556 0.12579 0.13092 Eigenvalues --- 0.15696 0.15829 0.15945 0.15962 0.16000 Eigenvalues --- 0.16057 0.16639 0.16989 0.19953 0.21841 Eigenvalues --- 0.22296 0.23189 0.23801 0.24261 0.25075 Eigenvalues --- 0.26138 0.27173 0.29996 0.31410 0.31878 Eigenvalues --- 0.32049 0.32153 0.32447 0.32882 0.33257 Eigenvalues --- 0.33295 0.33517 0.34945 0.40332 0.42950 Eigenvalues --- 0.50285 0.50567 0.52770 0.53178 0.53971 Eigenvalues --- 0.55623 0.56311 0.56449 0.63417 0.73296 Eigenvalues --- 0.98940 Eigenvalue 1 is 3.73D-07 Eigenvector: D12 D11 D18 D17 D19 1 -0.28603 -0.28448 -0.28069 -0.27914 0.25193 D15 D10 D14 D23 D16 1 -0.25050 -0.24902 -0.24895 0.24858 -0.24368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 RFO step: Lambda=-2.27310417D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.09082 0.90918 Iteration 1 RMS(Cart)= 0.11797866 RMS(Int)= 0.03347467 Iteration 2 RMS(Cart)= 0.03942833 RMS(Int)= 0.00188014 Iteration 3 RMS(Cart)= 0.00199969 RMS(Int)= 0.00009304 Iteration 4 RMS(Cart)= 0.00000492 RMS(Int)= 0.00009295 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91306 0.00201 0.00283 0.00724 0.01007 2.92312 R2 2.86159 0.00024 0.00229 0.00003 0.00232 2.86391 R3 2.96991 0.00309 0.00344 -0.00019 0.00326 2.97317 R4 2.06246 0.00025 0.00130 -0.00242 -0.00112 2.06135 R5 2.86244 0.00105 0.00071 -0.00073 -0.00001 2.86242 R6 2.07430 0.00000 0.00078 0.00133 0.00211 2.07641 R7 2.07014 0.00051 0.00193 0.00131 0.00324 2.07338 R8 2.64469 -0.00047 -0.00060 -0.00042 -0.00103 2.64367 R9 2.65267 -0.00087 -0.00181 -0.00102 -0.00283 2.64984 R10 2.63839 -0.00113 -0.00253 -0.00064 -0.00317 2.63522 R11 2.05143 -0.00007 0.00092 0.00186 0.00278 2.05421 R12 2.64563 -0.00066 -0.00132 -0.00068 -0.00200 2.64364 R13 2.05556 0.00005 0.00012 0.00084 0.00097 2.05653 R14 2.64745 -0.00139 -0.00252 0.00015 -0.00238 2.64507 R15 2.58699 -0.00014 -0.00059 -0.00047 -0.00106 2.58593 R16 2.63469 -0.00089 -0.00207 -0.00002 -0.00209 2.63261 R17 2.05142 0.00022 0.00061 0.00069 0.00129 2.05271 R18 2.05568 0.00018 0.00049 0.00069 0.00118 2.05686 R19 1.83534 -0.00003 0.00001 -0.00014 -0.00014 1.83520 R20 2.02706 -0.00095 -0.00478 0.00640 0.00162 2.02868 R21 1.93681 -0.00150 -0.00379 0.00041 -0.00338 1.93343 R22 1.93654 -0.00252 -0.00584 0.00046 -0.00538 1.93116 R23 2.40364 -0.00024 -0.00146 0.00206 0.00061 2.40425 R24 2.34523 -0.00091 -0.00070 0.00174 0.00104 2.34627 A1 1.94702 -0.00308 -0.01337 -0.02586 -0.03912 1.90789 A2 1.98483 0.00247 0.02205 -0.02462 -0.00288 1.98195 A3 1.92244 0.00023 -0.00180 0.00312 0.00162 1.92407 A4 1.81586 0.00091 0.00619 -0.00226 0.00342 1.81928 A5 1.87041 0.00050 -0.00329 0.02795 0.02460 1.89500 A6 1.91761 -0.00113 -0.01108 0.02482 0.01357 1.93118 A7 1.98332 0.00441 0.01585 0.00604 0.02189 2.00521 A8 1.89211 -0.00173 -0.01098 -0.00175 -0.01274 1.87937 A9 1.90013 -0.00084 0.00112 -0.00172 -0.00062 1.89951 A10 1.89605 -0.00165 -0.00492 0.00072 -0.00419 1.89186 A11 1.92136 -0.00095 0.00012 -0.00184 -0.00173 1.91963 A12 1.86714 0.00055 -0.00257 -0.00189 -0.00448 1.86266 A13 2.12343 0.00075 -0.00061 -0.00422 -0.00486 2.11857 A14 2.10164 -0.00052 0.00086 0.00320 0.00404 2.10567 A15 2.05801 -0.00024 -0.00046 0.00095 0.00048 2.05849 A16 2.11927 -0.00019 -0.00050 0.00058 0.00009 2.11937 A17 2.08707 -0.00020 -0.00176 0.00165 -0.00010 2.08697 A18 2.07684 0.00039 0.00224 -0.00225 0.00000 2.07685 A19 2.09023 0.00032 0.00106 -0.00112 -0.00006 2.09017 A20 2.09726 -0.00010 0.00007 0.00023 0.00030 2.09756 A21 2.09569 -0.00022 -0.00113 0.00089 -0.00024 2.09545 A22 2.08985 -0.00017 -0.00096 0.00047 -0.00049 2.08936 A23 2.14350 -0.00003 -0.00042 -0.00037 -0.00079 2.14271 A24 2.04982 0.00020 0.00138 -0.00010 0.00127 2.05109 A25 2.08821 0.00004 0.00060 0.00062 0.00123 2.08943 A26 2.08168 -0.00006 -0.00032 -0.00014 -0.00047 2.08121 A27 2.11324 0.00002 -0.00027 -0.00050 -0.00077 2.11247 A28 2.12074 0.00023 0.00028 -0.00150 -0.00121 2.11953 A29 2.08570 0.00006 0.00169 -0.00009 0.00159 2.08729 A30 2.07670 -0.00030 -0.00194 0.00159 -0.00035 2.07634 A31 1.90689 -0.00020 -0.00077 -0.00032 -0.00109 1.90580 A32 1.74208 -0.00113 -0.00445 -0.00171 -0.00634 1.73574 A33 1.98212 0.00060 -0.00105 0.02290 0.02182 2.00394 A34 1.98320 0.00030 0.00585 -0.01637 -0.01059 1.97261 A35 1.93046 0.00023 -0.01176 0.03146 0.01957 1.95004 A36 1.93720 0.00037 0.01042 -0.03490 -0.02472 1.91249 A37 1.88633 -0.00036 0.00045 -0.00141 -0.00093 1.88540 A38 1.98676 0.00154 0.00266 0.00175 0.00446 1.99122 A39 2.04090 0.00116 -0.00033 -0.00182 -0.00211 2.03880 A40 2.25543 -0.00269 -0.00227 -0.00005 -0.00227 2.25316 D1 -2.86029 0.00146 0.01812 -0.12167 -0.10347 -2.96376 D2 -0.75048 0.00100 0.01425 -0.11808 -0.10377 -0.85425 D3 1.27483 0.00026 0.00591 -0.12220 -0.11621 1.15862 D4 1.37576 0.00077 0.00483 -0.08419 -0.07951 1.29625 D5 -2.79761 0.00032 0.00096 -0.08060 -0.07981 -2.87743 D6 -0.77231 -0.00042 -0.00739 -0.08471 -0.09225 -0.86456 D7 -0.78545 0.00027 0.00454 -0.10118 -0.09656 -0.88201 D8 1.32436 -0.00019 0.00066 -0.09759 -0.09686 1.22750 D9 -2.93352 -0.00093 -0.00768 -0.10170 -0.10930 -3.04282 D10 -2.16867 -0.00108 -0.04689 0.30591 0.25888 -1.90979 D11 -0.11407 -0.00122 -0.06362 0.35147 0.28771 0.17363 D12 2.05156 -0.00098 -0.05904 0.35494 0.29564 2.34720 D13 -0.02187 0.00078 -0.02379 0.26035 0.23659 0.21472 D14 2.03272 0.00064 -0.04052 0.30590 0.26542 2.29814 D15 -2.08482 0.00089 -0.03595 0.30937 0.27335 -1.81147 D16 2.00895 0.00014 -0.03487 0.29947 0.26481 2.27376 D17 -2.21964 0.00000 -0.05161 0.34503 0.29364 -1.92600 D18 -0.05401 0.00025 -0.04703 0.34849 0.30157 0.24756 D19 2.14032 -0.00085 -0.00208 -0.31052 -0.31278 1.82754 D20 -0.98779 -0.00193 -0.01983 -0.30169 -0.32170 -1.30949 D21 0.01848 0.00093 -0.00248 -0.26334 -0.26568 -0.24720 D22 -3.10963 -0.00015 -0.02023 -0.25452 -0.27460 2.89895 D23 -1.97904 0.00038 0.00303 -0.30524 -0.30217 -2.28121 D24 1.17604 -0.00069 -0.01472 -0.29642 -0.31110 0.86494 D25 -1.74766 -0.00097 -0.05840 0.00296 -0.05543 -1.80308 D26 1.41001 -0.00061 -0.04682 0.00830 -0.03852 1.37149 D27 2.42793 -0.00047 -0.05121 0.00074 -0.05047 2.37746 D28 -0.69759 -0.00012 -0.03963 0.00608 -0.03356 -0.73116 D29 0.38873 0.00036 -0.04535 0.00363 -0.04171 0.34702 D30 -2.73679 0.00072 -0.03377 0.00897 -0.02481 -2.76159 D31 -3.11541 0.00003 0.00013 0.00533 0.00543 -3.10998 D32 0.02430 0.00030 0.00909 -0.00433 0.00474 0.02904 D33 0.01050 -0.00032 -0.01115 0.00015 -0.01101 -0.00051 D34 -3.13298 -0.00005 -0.00220 -0.00951 -0.01169 3.13851 D35 3.12099 0.00001 0.00054 -0.00578 -0.00528 3.11571 D36 -0.01001 -0.00011 -0.00250 -0.00611 -0.00864 -0.01865 D37 -0.00512 0.00034 0.01170 -0.00060 0.01110 0.00598 D38 -3.13612 0.00022 0.00865 -0.00092 0.00774 -3.12838 D39 -0.00763 0.00011 0.00334 0.00082 0.00415 -0.00348 D40 3.13320 0.00015 0.00383 -0.00167 0.00216 3.13536 D41 3.13584 -0.00017 -0.00558 0.01042 0.00483 3.14067 D42 -0.00651 -0.00012 -0.00509 0.00793 0.00284 -0.00367 D43 -0.00087 0.00010 0.00429 -0.00133 0.00296 0.00210 D44 3.13625 0.00007 0.00457 -0.00438 0.00019 3.13644 D45 3.14148 0.00005 0.00380 0.00116 0.00495 -3.13675 D46 -0.00459 0.00003 0.00407 -0.00189 0.00218 -0.00241 D47 0.00610 -0.00008 -0.00376 0.00089 -0.00287 0.00324 D48 3.13613 -0.00007 -0.00247 -0.00129 -0.00377 3.13236 D49 -3.13125 -0.00006 -0.00402 0.00378 -0.00023 -3.13148 D50 -0.00122 -0.00004 -0.00273 0.00160 -0.00113 -0.00236 D51 0.00215 0.00000 -0.00182 0.00223 0.00041 0.00256 D52 3.13936 -0.00002 -0.00156 -0.00075 -0.00231 3.13705 D53 -0.00307 -0.00014 -0.00441 0.00009 -0.00433 -0.00740 D54 3.12798 -0.00003 -0.00136 0.00040 -0.00097 3.12700 D55 -3.13288 -0.00016 -0.00572 0.00230 -0.00341 -3.13630 D56 -0.00183 -0.00004 -0.00267 0.00262 -0.00006 -0.00189 Item Value Threshold Converged? Maximum Force 0.004408 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.749640 0.001800 NO RMS Displacement 0.146291 0.001200 NO Predicted change in Energy=-4.416922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019503 0.080933 -0.035885 2 6 0 0.007121 0.101480 1.510600 3 6 0 1.390752 0.052872 2.125097 4 6 0 1.896950 -1.123486 2.688176 5 6 0 3.155643 -1.159858 3.287334 6 6 0 3.939036 -0.001535 3.327974 7 6 0 3.451710 1.185530 2.768882 8 6 0 2.189206 1.204260 2.180237 9 1 0 1.816663 2.137279 1.761438 10 1 0 4.062738 2.082576 2.812331 11 8 0 5.179306 0.033907 3.905057 12 1 0 5.393944 -0.846232 4.254930 13 1 0 3.527064 -2.084762 3.724285 14 1 0 1.299059 -2.030978 2.662756 15 1 0 -0.486562 1.025989 1.840591 16 1 0 -0.599609 -0.731868 1.886405 17 7 0 -1.423933 0.385515 -0.517124 18 1 0 -1.696433 -0.583487 -0.890280 19 1 0 -2.067408 0.705697 0.211034 20 1 0 -1.446408 1.065012 -1.280088 21 6 0 0.302931 -1.330539 -0.651645 22 8 0 -0.715376 -1.944658 -1.103964 23 8 0 1.490004 -1.693692 -0.628691 24 1 0 0.656497 0.838271 -0.435064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546850 0.000000 3 C 2.580591 1.514730 0.000000 4 C 3.541741 2.541394 1.398968 0.000000 5 C 4.760767 3.828962 2.436462 1.394497 0.000000 6 C 5.195419 4.332830 2.818443 2.416243 1.398952 7 C 4.597409 3.824086 2.438221 2.784843 2.420185 8 C 3.324373 2.534962 1.402236 2.400379 2.783652 9 H 3.290963 2.735295 2.158333 3.390853 3.871994 10 H 5.365035 4.697582 3.425128 3.871032 3.400269 11 O 6.523869 5.699956 4.185900 3.687034 2.429377 12 H 6.969659 6.119426 4.622783 3.841947 2.458576 13 H 5.604217 4.697878 3.419167 2.157508 1.088268 14 H 3.671708 2.746625 2.154046 1.087043 2.143794 15 H 2.152310 1.098787 2.133591 3.319605 4.487388 16 H 2.166187 1.097187 2.152749 2.651228 4.030843 17 N 1.515514 2.498050 3.874847 4.855852 6.150983 18 H 1.995880 3.022499 4.362128 5.099936 6.428631 19 H 2.155275 2.521432 4.006082 5.019789 6.342253 20 H 2.133661 3.290757 4.546338 5.631580 6.854944 21 C 1.573333 2.610266 3.287473 3.706504 4.866482 22 O 2.393334 3.397738 4.341973 4.677488 5.906284 23 O 2.404023 3.161986 3.262466 3.390037 4.288891 24 H 1.090817 2.179486 2.776762 3.891253 4.908615 6 7 8 9 10 6 C 0.000000 7 C 1.399712 0.000000 8 C 2.415191 1.393115 0.000000 9 H 3.396031 2.143396 1.088442 0.000000 10 H 2.150514 1.086248 2.163586 2.480367 0.000000 11 O 1.368413 2.366796 3.644919 4.508509 2.576397 12 H 1.920813 3.179414 4.333500 5.283539 3.525779 13 H 2.160235 3.407827 3.871901 4.960229 4.299455 14 H 3.395678 3.871834 3.389979 4.295889 4.957986 15 H 4.780589 4.049341 2.703123 2.558530 4.770407 16 H 4.817759 4.568190 3.407700 3.753131 5.524121 17 N 6.610296 5.933781 4.582671 4.331511 6.638437 18 H 7.063344 6.559135 5.265197 5.174555 7.347467 19 H 6.803885 6.101925 4.716470 4.420315 6.800090 20 H 7.167619 6.356118 5.021049 4.587839 6.937868 21 C 5.552015 5.286342 4.242970 4.487774 6.146920 22 O 6.714264 6.493197 5.397986 5.593206 7.374710 23 O 4.951399 4.866386 4.095985 4.527225 5.720122 24 H 5.063673 4.266037 3.053350 2.803218 4.867889 11 12 13 14 15 11 O 0.000000 12 H 0.971146 0.000000 13 H 2.692832 2.302343 0.000000 14 H 4.567645 4.550465 2.468550 0.000000 15 H 6.111327 6.626809 5.416112 3.634481 0.000000 16 H 6.169054 6.445593 4.715671 2.428034 1.762084 17 N 7.955004 8.412678 6.971670 4.833815 2.616810 18 H 8.405488 8.764455 7.129723 4.867470 3.392913 19 H 8.161616 8.627477 7.171311 4.983315 2.292840 20 H 8.476379 9.004427 7.726593 5.715660 3.265190 21 C 6.812069 7.087133 5.487499 3.531025 3.519626 22 O 7.984503 8.200492 6.428834 4.272420 4.188973 23 O 6.095115 6.309414 4.821924 3.314188 4.171431 24 H 6.319768 6.875828 5.838190 4.271062 2.553513 16 17 18 19 20 16 H 0.000000 17 N 2.775790 0.000000 18 H 2.989151 1.073529 0.000000 19 H 2.651018 1.023127 1.735658 0.000000 20 H 3.737984 1.021927 1.712311 1.654748 0.000000 21 C 2.759472 2.438236 2.147671 3.241755 3.032127 22 O 3.229020 2.505222 1.691425 3.252935 3.102183 23 O 3.408416 3.581421 3.384429 4.372343 4.081333 24 H 3.071215 2.130707 2.786556 2.802619 2.277649 21 22 23 24 21 C 0.000000 22 O 1.272275 0.000000 23 O 1.241591 2.269926 0.000000 24 H 2.208088 3.173981 2.672651 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033981 -0.585480 -0.295308 2 6 0 1.002330 -0.903831 0.812435 3 6 0 -0.427320 -0.531177 0.478320 4 6 0 -1.029141 0.608762 1.021885 5 6 0 -2.356860 0.932516 0.744455 6 6 0 -3.111084 0.108523 -0.097715 7 6 0 -2.527288 -1.035968 -0.653157 8 6 0 -1.201419 -1.346748 -0.359462 9 1 0 -0.763876 -2.247003 -0.787015 10 1 0 -3.122448 -1.675070 -1.299120 11 8 0 -4.419422 0.364296 -0.406559 12 1 0 -4.700393 1.178029 0.042905 13 1 0 -2.806404 1.821289 1.182997 14 1 0 -0.454290 1.258203 1.677197 15 1 0 1.042842 -1.984767 1.005491 16 1 0 1.312868 -0.405717 1.739403 17 7 0 3.360855 -1.228061 0.055802 18 1 0 3.926866 -0.346648 0.290765 19 1 0 3.327580 -1.878395 0.844947 20 1 0 3.792304 -1.711533 -0.734414 21 6 0 2.367677 0.946809 -0.422249 22 8 0 3.499531 1.273318 0.058357 23 8 0 1.509580 1.664103 -0.961421 24 1 0 1.696214 -0.986141 -1.252004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8907152 0.3941128 0.3588110 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.5620057410 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.34D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.014941 0.000259 -0.003280 Ang= -1.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 7.24D-15 for 1404 615. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1210. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-10 for 1316 1284. Iteration 2 A*A^-1 deviation from unit magnitude is 9.33D-15 for 302. Iteration 2 A*A^-1 deviation from orthogonality is 1.10D-14 for 1793 209. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 351. Iteration 2 A^-1*A deviation from orthogonality is 1.19D-15 for 1400 604. Error on total polarization charges = 0.00587 SCF Done: E(RB3LYP) = -630.014910680 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000718500 -0.000973854 0.001970853 2 6 -0.000495267 0.000701933 0.000099249 3 6 -0.000683805 -0.000530229 -0.000665547 4 6 -0.000419910 -0.000675741 -0.000006039 5 6 0.000397622 -0.000328684 0.000101488 6 6 0.000240609 -0.000097192 0.000265442 7 6 -0.000218584 0.000519169 -0.000215186 8 6 0.000464682 0.000516298 -0.000166192 9 1 0.000190621 -0.000200339 0.000210734 10 1 -0.000092354 -0.000229172 -0.000031735 11 8 -0.000055571 0.000075777 -0.000156054 12 1 0.000119446 -0.000025861 0.000030574 13 1 -0.000090469 0.000256126 -0.000125863 14 1 0.000038969 0.000161593 0.000004106 15 1 -0.000018521 -0.000223018 -0.000253883 16 1 0.000247542 -0.000051650 -0.000539110 17 7 0.000109190 -0.004161803 -0.002062317 18 1 0.000508349 0.002966011 0.001470860 19 1 0.000397149 -0.000147261 0.000296839 20 1 -0.000065099 0.000100418 -0.000263726 21 6 0.001340404 -0.000699234 -0.001956931 22 8 0.000079204 0.002615580 0.001403964 23 8 -0.000913411 0.000537773 0.001159833 24 1 -0.000362296 -0.000106641 -0.000571359 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161803 RMS 0.000920866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316238 RMS 0.000663801 Search for a local minimum. Step number 31 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 30 31 DE= -3.36D-04 DEPred=-4.42D-04 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 8.4090D-02 3.4521D+00 Trust test= 7.62D-01 RLast= 1.15D+00 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00000 0.00060 0.00208 0.00908 0.01855 Eigenvalues --- 0.02082 0.02248 0.02646 0.02735 0.02828 Eigenvalues --- 0.02839 0.02843 0.02851 0.02903 0.03394 Eigenvalues --- 0.04098 0.04522 0.04949 0.05475 0.05913 Eigenvalues --- 0.06516 0.07502 0.09675 0.12768 0.13054 Eigenvalues --- 0.15391 0.15726 0.15938 0.15959 0.15995 Eigenvalues --- 0.16052 0.16183 0.17091 0.19467 0.21859 Eigenvalues --- 0.22400 0.23466 0.23978 0.24268 0.25069 Eigenvalues --- 0.25731 0.27144 0.30029 0.31411 0.31982 Eigenvalues --- 0.32055 0.32268 0.32478 0.32936 0.33255 Eigenvalues --- 0.33300 0.33509 0.35676 0.40287 0.43541 Eigenvalues --- 0.50270 0.50543 0.52781 0.53177 0.53993 Eigenvalues --- 0.55650 0.56312 0.56435 0.65535 0.73252 Eigenvalues --- 0.99806 Eigenvalue 1 is 1.04D-06 Eigenvector: D11 D12 D17 D18 D10 1 -0.29809 -0.29673 -0.28940 -0.28804 -0.25728 D14 D15 D16 D19 D23 1 -0.25615 -0.25479 -0.24860 0.24121 0.24079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 RFO step: Lambda=-8.31783703D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35602 0.16426 0.47972 Iteration 1 RMS(Cart)= 0.07070699 RMS(Int)= 0.00466516 Iteration 2 RMS(Cart)= 0.00498820 RMS(Int)= 0.00005384 Iteration 3 RMS(Cart)= 0.00002232 RMS(Int)= 0.00005097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92312 -0.00143 -0.00499 -0.00068 -0.00568 2.91745 R2 2.86391 -0.00096 -0.00028 -0.00011 -0.00039 2.86351 R3 2.97317 -0.00233 -0.00028 0.00035 0.00007 2.97324 R4 2.06135 -0.00009 0.00141 -0.00035 0.00106 2.06240 R5 2.86242 -0.00040 0.00038 0.00007 0.00046 2.86288 R6 2.07641 -0.00026 -0.00095 0.00014 -0.00081 2.07560 R7 2.07338 -0.00028 -0.00107 -0.00001 -0.00108 2.07230 R8 2.64367 0.00042 0.00034 -0.00048 -0.00014 2.64353 R9 2.64984 0.00055 0.00087 0.00015 0.00102 2.65086 R10 2.63522 0.00049 0.00071 0.00031 0.00102 2.63624 R11 2.05421 -0.00016 -0.00130 0.00052 -0.00078 2.05343 R12 2.64364 0.00027 0.00059 -0.00046 0.00013 2.64376 R13 2.05653 -0.00030 -0.00056 -0.00015 -0.00071 2.05582 R14 2.64507 0.00024 0.00020 0.00023 0.00043 2.64550 R15 2.58593 0.00000 0.00037 -0.00008 0.00029 2.58622 R16 2.63261 -0.00029 0.00025 -0.00062 -0.00036 2.63224 R17 2.05271 -0.00024 -0.00051 -0.00003 -0.00054 2.05217 R18 2.05686 -0.00032 -0.00050 -0.00004 -0.00054 2.05631 R19 1.83520 0.00006 0.00009 0.00001 0.00010 1.83530 R20 2.02868 -0.00332 -0.00357 -0.00362 -0.00719 2.02149 R21 1.93343 -0.00009 0.00018 -0.00027 -0.00010 1.93333 R22 1.93116 0.00027 0.00038 -0.00052 -0.00014 1.93102 R23 2.40425 -0.00183 -0.00116 -0.00007 -0.00123 2.40302 R24 2.34627 -0.00101 -0.00104 -0.00050 -0.00154 2.34473 A1 1.90789 0.00078 0.01814 -0.00521 0.01307 1.92096 A2 1.98195 -0.00013 0.01349 -0.00342 0.01022 1.99217 A3 1.92407 0.00008 -0.00199 0.00201 -0.00013 1.92394 A4 1.81928 -0.00081 0.00106 -0.00071 0.00069 1.81997 A5 1.89500 -0.00005 -0.01757 0.00395 -0.01361 1.88139 A6 1.93118 0.00011 -0.01458 0.00339 -0.01117 1.92001 A7 2.00521 -0.00177 -0.00573 -0.00131 -0.00704 1.99817 A8 1.87937 0.00043 0.00242 -0.00014 0.00227 1.88164 A9 1.89951 0.00012 0.00099 -0.00053 0.00047 1.89998 A10 1.89186 0.00087 0.00010 0.00174 0.00183 1.89369 A11 1.91963 0.00053 0.00118 -0.00015 0.00103 1.92066 A12 1.86266 -0.00008 0.00153 0.00055 0.00209 1.86475 A13 2.11857 0.00000 0.00281 -0.00054 0.00226 2.12084 A14 2.10567 0.00005 -0.00215 0.00041 -0.00173 2.10394 A15 2.05849 -0.00005 -0.00055 0.00016 -0.00039 2.05810 A16 2.11937 -0.00018 -0.00033 -0.00001 -0.00033 2.11903 A17 2.08697 0.00004 -0.00087 0.00055 -0.00031 2.08666 A18 2.07685 0.00014 0.00118 -0.00054 0.00065 2.07749 A19 2.09017 0.00005 0.00060 -0.00015 0.00045 2.09062 A20 2.09756 -0.00002 -0.00016 -0.00003 -0.00019 2.09737 A21 2.09545 -0.00003 -0.00044 0.00018 -0.00026 2.09520 A22 2.08936 0.00000 -0.00019 0.00006 -0.00013 2.08923 A23 2.14271 0.00020 0.00029 0.00034 0.00063 2.14334 A24 2.05109 -0.00020 -0.00009 -0.00040 -0.00050 2.05060 A25 2.08943 0.00008 -0.00047 0.00012 -0.00035 2.08908 A26 2.08121 -0.00008 0.00013 -0.00015 -0.00002 2.08119 A27 2.11247 0.00000 0.00035 0.00004 0.00039 2.11287 A28 2.11953 0.00010 0.00093 -0.00017 0.00076 2.12029 A29 2.08729 0.00008 -0.00013 0.00010 -0.00003 2.08726 A30 2.07634 -0.00018 -0.00080 0.00008 -0.00072 2.07562 A31 1.90580 0.00019 0.00030 0.00022 0.00051 1.90632 A32 1.73574 0.00036 0.00173 -0.00017 0.00172 1.73746 A33 2.00394 -0.00082 -0.01461 0.00316 -0.01141 1.99253 A34 1.97261 0.00028 0.00990 -0.00277 0.00717 1.97978 A35 1.95004 -0.00007 -0.01881 0.00645 -0.01220 1.93783 A36 1.91249 -0.00003 0.02142 -0.00706 0.01451 1.92699 A37 1.88540 0.00028 0.00084 0.00005 0.00085 1.88625 A38 1.99122 -0.00316 -0.00147 -0.00269 -0.00415 1.98707 A39 2.03880 0.00070 0.00118 0.00146 0.00265 2.04145 A40 2.25316 0.00246 0.00027 0.00121 0.00149 2.25465 D1 -2.96376 -0.00072 0.07619 -0.02376 0.05236 -2.91140 D2 -0.85425 -0.00044 0.07435 -0.02250 0.05179 -0.80246 D3 1.15862 -0.00024 0.07795 -0.02219 0.05569 1.21431 D4 1.29625 -0.00014 0.05375 -0.01741 0.03641 1.33266 D5 -2.87743 0.00014 0.05190 -0.01614 0.03584 -2.84159 D6 -0.86456 0.00034 0.05551 -0.01584 0.03974 -0.82482 D7 -0.88201 -0.00025 0.06457 -0.02092 0.04364 -0.83837 D8 1.22750 0.00003 0.06273 -0.01965 0.04307 1.27057 D9 -3.04282 0.00024 0.06633 -0.01935 0.04698 -2.99585 D10 -1.90979 0.00051 -0.19145 0.05880 -0.13262 -2.04241 D11 0.17363 0.00029 -0.21885 0.06780 -0.15106 0.02257 D12 2.34720 0.00023 -0.22154 0.06814 -0.15331 2.19388 D13 0.21472 0.00029 -0.16491 0.05169 -0.11322 0.10150 D14 2.29814 0.00007 -0.19231 0.06069 -0.13166 2.16648 D15 -1.81147 0.00001 -0.19500 0.06102 -0.13392 -1.94539 D16 2.27376 -0.00002 -0.18893 0.05707 -0.13191 2.14185 D17 -1.92600 -0.00024 -0.21633 0.06607 -0.15035 -2.07635 D18 0.24756 -0.00030 -0.21902 0.06641 -0.15261 0.09496 D19 1.82754 -0.00001 0.20032 -0.05101 0.14928 1.97682 D20 -1.30949 0.00075 0.19671 -0.04755 0.14913 -1.16036 D21 -0.24720 -0.00037 0.16978 -0.04243 0.12735 -0.11985 D22 2.89895 0.00039 0.16616 -0.03896 0.12719 3.02615 D23 -2.28121 0.00008 0.19619 -0.04825 0.14797 -2.13324 D24 0.86494 0.00084 0.19258 -0.04479 0.14782 1.01276 D25 -1.80308 0.00033 0.00488 -0.02949 -0.02461 -1.82769 D26 1.37149 0.00015 0.00010 -0.03027 -0.03017 1.34132 D27 2.37746 0.00030 0.00548 -0.02971 -0.02423 2.35323 D28 -0.73116 0.00012 0.00070 -0.03050 -0.02979 -0.76095 D29 0.34702 -0.00039 0.00293 -0.03128 -0.02835 0.31866 D30 -2.76159 -0.00057 -0.00184 -0.03207 -0.03392 -2.79551 D31 -3.10998 -0.00023 -0.00342 -0.00347 -0.00689 -3.11688 D32 0.02904 -0.00015 0.00174 -0.00499 -0.00324 0.02580 D33 -0.00051 -0.00005 0.00121 -0.00270 -0.00150 -0.00201 D34 3.13851 0.00003 0.00637 -0.00422 0.00216 3.14067 D35 3.11571 0.00020 0.00369 0.00295 0.00664 3.12235 D36 -0.01865 0.00017 0.00425 0.00146 0.00571 -0.01294 D37 0.00598 0.00002 -0.00098 0.00220 0.00122 0.00721 D38 -3.12838 -0.00001 -0.00042 0.00072 0.00030 -3.12808 D39 -0.00348 0.00004 -0.00091 0.00111 0.00020 -0.00328 D40 3.13536 0.00006 0.00063 0.00123 0.00186 3.13722 D41 3.14067 -0.00004 -0.00606 0.00262 -0.00343 3.13723 D42 -0.00367 -0.00002 -0.00451 0.00273 -0.00178 -0.00545 D43 0.00210 0.00000 0.00036 0.00106 0.00142 0.00352 D44 3.13644 0.00006 0.00229 0.00080 0.00309 3.13953 D45 -3.13675 -0.00001 -0.00118 0.00094 -0.00024 -3.13699 D46 -0.00241 0.00004 0.00074 0.00068 0.00143 -0.00098 D47 0.00324 -0.00004 -0.00014 -0.00155 -0.00169 0.00155 D48 3.13236 0.00003 0.00112 -0.00068 0.00044 3.13281 D49 -3.13148 -0.00009 -0.00197 -0.00131 -0.00328 -3.13476 D50 -0.00236 -0.00002 -0.00071 -0.00044 -0.00114 -0.00350 D51 0.00256 -0.00001 -0.00122 0.00262 0.00140 0.00395 D52 3.13705 0.00005 0.00066 0.00237 0.00303 3.14008 D53 -0.00740 0.00002 0.00046 -0.00010 0.00036 -0.00704 D54 3.12700 0.00006 -0.00009 0.00137 0.00128 3.12828 D55 -3.13630 -0.00005 -0.00082 -0.00099 -0.00181 -3.13811 D56 -0.00189 -0.00001 -0.00137 0.00048 -0.00089 -0.00278 Item Value Threshold Converged? Maximum Force 0.003316 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.308851 0.001800 NO RMS Displacement 0.070542 0.001200 NO Predicted change in Energy=-1.287841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020868 0.057469 -0.017111 2 6 0 -0.001756 0.068919 1.526575 3 6 0 1.384122 0.036192 2.137651 4 6 0 1.899755 -1.127125 2.718791 5 6 0 3.164663 -1.147029 3.306786 6 6 0 3.944292 0.014570 3.317694 7 6 0 3.446616 1.189491 2.741750 8 6 0 2.178864 1.191799 2.164660 9 1 0 1.799363 2.115180 1.731732 10 1 0 4.054749 2.088982 2.761695 11 8 0 5.191398 0.065283 3.879059 12 1 0 5.414900 -0.807799 4.241004 13 1 0 3.544175 -2.062004 3.756566 14 1 0 1.306285 -2.037359 2.713550 15 1 0 -0.509069 0.983512 1.862053 16 1 0 -0.594956 -0.776738 1.894732 17 7 0 -1.403723 0.415827 -0.522527 18 1 0 -1.651305 -0.496165 -1.023814 19 1 0 -2.079274 0.623210 0.217276 20 1 0 -1.405755 1.196655 -1.181685 21 6 0 0.271995 -1.351161 -0.653887 22 8 0 -0.721519 -1.854702 -1.267400 23 8 0 1.410962 -1.816000 -0.492006 24 1 0 0.679476 0.797220 -0.408757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543847 0.000000 3 C 2.572440 1.514972 0.000000 4 C 3.546437 2.543156 1.398895 0.000000 5 C 4.758857 3.830651 2.436640 1.395037 0.000000 6 C 5.181241 4.333862 2.819121 2.417082 1.399019 7 C 4.573427 3.824082 2.439040 2.785680 2.420348 8 C 3.299341 2.534387 1.402774 2.400494 2.783230 9 H 3.256665 2.733733 2.158561 3.390708 3.871284 10 H 5.334741 4.696957 3.425731 3.871587 3.400168 11 O 6.507529 5.701144 4.186730 3.688222 2.429991 12 H 6.959010 6.121840 4.624240 3.843872 2.459961 13 H 5.607347 4.699715 3.418939 2.157567 1.087893 14 H 3.688651 2.748871 2.153447 1.086628 2.144338 15 H 2.151082 1.098359 2.134840 3.315301 4.485840 16 H 2.163475 1.096615 2.153280 2.650552 4.033082 17 N 1.515306 2.506926 3.872047 4.878504 6.162492 18 H 1.994564 3.089469 4.414984 5.197617 6.509322 19 H 2.147564 2.517456 4.003441 5.015368 6.338587 20 H 2.138197 3.252333 4.488661 5.616053 6.821140 21 C 1.573370 2.616483 3.309722 3.751633 4.908781 22 O 2.389672 3.467661 4.427593 4.825988 6.043707 23 O 2.405317 3.102154 3.216586 3.320042 4.237194 24 H 1.091375 2.177156 2.749524 3.869592 4.874579 6 7 8 9 10 6 C 0.000000 7 C 1.399939 0.000000 8 C 2.414972 1.392922 0.000000 9 H 3.395373 2.142541 1.088154 0.000000 10 H 2.150470 1.085960 2.163407 2.479572 0.000000 11 O 1.368567 2.366766 3.644662 4.507660 2.576011 12 H 1.921323 3.179791 4.333766 5.283215 3.525579 13 H 2.159829 3.407577 3.871107 4.959151 4.298969 14 H 3.396246 3.872257 3.389711 4.295424 4.958131 15 H 4.784367 4.057553 2.712921 2.574201 4.781198 16 H 4.822424 4.573599 3.412050 3.757995 5.530257 17 N 6.596179 5.897445 4.545112 4.269572 6.586386 18 H 7.100722 6.558179 5.261729 5.130230 7.319298 19 H 6.801940 6.101566 4.716709 4.423050 6.800647 20 H 7.089763 6.240104 4.903830 4.427693 6.794380 21 C 5.578929 5.297498 4.248177 4.476556 6.148985 22 O 6.803460 6.535576 5.428852 5.577598 7.389113 23 O 4.927734 4.861485 4.085879 4.533215 5.729316 24 H 5.015775 4.211489 3.004386 2.751883 4.807586 11 12 13 14 15 11 O 0.000000 12 H 0.971200 0.000000 13 H 2.693269 2.303762 0.000000 14 H 4.568766 4.552544 2.469138 0.000000 15 H 6.116109 6.630356 5.412313 3.625771 0.000000 16 H 6.174824 6.451693 4.717069 2.423705 1.762647 17 N 7.936780 8.407266 6.995140 4.882055 2.609386 18 H 8.436586 8.817408 7.231660 5.009043 3.438369 19 H 8.159817 8.625591 7.166598 4.977150 2.302315 20 H 8.391279 8.941182 7.714077 5.743419 3.180223 21 C 6.837722 7.120722 5.537559 3.588907 3.520045 22 O 8.070625 8.312290 6.593888 4.471389 4.230139 23 O 6.077593 6.280874 4.760408 3.214894 4.131026 24 H 6.267260 6.827929 5.807890 4.263394 2.569810 16 17 18 19 20 16 H 0.000000 17 N 2.814153 0.000000 18 H 3.116490 1.069726 0.000000 19 H 2.641385 1.023077 1.725243 0.000000 20 H 3.743797 1.021853 1.717806 1.655161 0.000000 21 C 2.752640 2.438756 2.137042 3.191478 3.095930 22 O 3.343218 2.485063 1.664169 3.191834 3.128307 23 O 3.286379 3.592274 3.376723 4.316777 4.181583 24 H 3.067179 2.120878 2.735632 2.834237 2.259459 21 22 23 24 21 C 0.000000 22 O 1.271622 0.000000 23 O 1.240776 2.269407 0.000000 24 H 2.200380 3.119735 2.714944 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018762 -0.574800 -0.265009 2 6 0 0.994172 -0.868989 0.851742 3 6 0 -0.436069 -0.512858 0.501423 4 6 0 -1.057419 0.623172 1.030825 5 6 0 -2.383824 0.933277 0.729806 6 6 0 -3.116437 0.099335 -0.121705 7 6 0 -2.513323 -1.042749 -0.661825 8 6 0 -1.189752 -1.339450 -0.345028 9 1 0 -0.737324 -2.237028 -0.761854 10 1 0 -3.091444 -1.689270 -1.315351 11 8 0 -4.420855 0.343146 -0.456408 12 1 0 -4.716603 1.157724 -0.017973 13 1 0 -2.848311 1.819884 1.156058 14 1 0 -0.498533 1.281579 1.690300 15 1 0 1.040920 -1.943176 1.076083 16 1 0 1.300850 -0.340572 1.762394 17 7 0 3.337519 -1.252444 0.047773 18 1 0 3.962532 -0.389433 0.142034 19 1 0 3.332887 -1.798646 0.912832 20 1 0 3.673515 -1.855145 -0.705913 21 6 0 2.390019 0.946946 -0.413160 22 8 0 3.595013 1.214368 -0.107387 23 8 0 1.491044 1.710514 -0.798302 24 1 0 1.660492 -0.966333 -1.218657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9124846 0.3921238 0.3565034 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.5862243168 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002712 0.000612 0.000890 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10738992. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 258. Iteration 1 A*A^-1 deviation from orthogonality is 6.76D-15 for 1818 1633. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-12 for 1422 1373. Error on total polarization charges = 0.00589 SCF Done: E(RB3LYP) = -630.014946654 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000257842 -0.000134803 0.000028573 2 6 0.000308231 0.000089909 0.000280685 3 6 -0.000369233 -0.000060526 -0.000026009 4 6 -0.000049108 -0.000246147 -0.000001303 5 6 0.000022106 -0.000031551 -0.000020569 6 6 0.000103450 0.000042393 0.000068189 7 6 -0.000125035 0.000058912 -0.000071675 8 6 0.000107409 0.000114309 -0.000061870 9 1 0.000093376 -0.000016673 0.000102575 10 1 -0.000001237 -0.000049348 -0.000007321 11 8 0.000002073 -0.000001687 -0.000038845 12 1 0.000009927 -0.000000182 0.000015806 13 1 0.000003980 0.000038829 -0.000021418 14 1 0.000007285 0.000041260 -0.000072843 15 1 0.000026803 -0.000102439 -0.000096853 16 1 0.000019813 -0.000010087 0.000021174 17 7 0.000030116 0.000385070 -0.000029078 18 1 -0.000103692 -0.000052944 -0.000090868 19 1 0.000091915 -0.000062649 0.000027206 20 1 -0.000060627 -0.000060651 0.000007633 21 6 0.000110418 -0.000077672 -0.000418310 22 8 0.000299832 -0.000113992 0.000291298 23 8 -0.000235345 0.000284441 0.000161816 24 1 -0.000034615 -0.000033770 -0.000047994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418310 RMS 0.000136303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000543985 RMS 0.000132515 Search for a local minimum. Step number 32 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 31 32 DE= -3.60D-05 DEPred=-1.29D-04 R= 2.79D-01 Trust test= 2.79D-01 RLast= 5.67D-01 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00000 0.00061 0.00219 0.00819 0.01851 Eigenvalues --- 0.02111 0.02285 0.02692 0.02738 0.02827 Eigenvalues --- 0.02835 0.02842 0.02851 0.02912 0.03359 Eigenvalues --- 0.03863 0.04434 0.04796 0.05319 0.05692 Eigenvalues --- 0.06153 0.07264 0.09627 0.12386 0.13116 Eigenvalues --- 0.14649 0.15699 0.15934 0.15951 0.15991 Eigenvalues --- 0.16051 0.16055 0.17085 0.19725 0.21857 Eigenvalues --- 0.22501 0.23538 0.24107 0.24256 0.25057 Eigenvalues --- 0.26028 0.27096 0.29853 0.31084 0.31586 Eigenvalues --- 0.32012 0.32082 0.32402 0.32634 0.33127 Eigenvalues --- 0.33262 0.33307 0.33702 0.41825 0.43477 Eigenvalues --- 0.50311 0.50542 0.52755 0.53179 0.53934 Eigenvalues --- 0.55600 0.56318 0.56452 0.65720 0.73038 Eigenvalues --- 0.99370 Eigenvalue 1 is 1.99D-06 Eigenvector: D11 D12 D17 D18 D10 1 0.32303 0.31775 0.30655 0.30127 0.27489 D14 D15 D16 D13 D23 1 0.27230 0.26702 0.25841 0.22416 -0.21876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 RFO step: Lambda=-6.15888397D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.31673 0.27673 0.19070 0.21584 Iteration 1 RMS(Cart)= 0.01368246 RMS(Int)= 0.00014795 Iteration 2 RMS(Cart)= 0.00016094 RMS(Int)= 0.00001737 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91745 0.00009 0.00046 -0.00045 0.00001 2.91746 R2 2.86351 0.00011 -0.00013 -0.00012 -0.00025 2.86326 R3 2.97324 -0.00005 -0.00055 0.00013 -0.00042 2.97282 R4 2.06240 -0.00003 0.00004 -0.00032 -0.00027 2.06213 R5 2.86288 -0.00024 -0.00014 -0.00026 -0.00040 2.86249 R6 2.07560 -0.00012 -0.00012 -0.00005 -0.00017 2.07543 R7 2.07230 0.00000 -0.00012 0.00006 -0.00006 2.07224 R8 2.64353 0.00010 0.00037 -0.00019 0.00018 2.64371 R9 2.65086 0.00017 0.00003 0.00030 0.00033 2.65119 R10 2.63624 0.00005 -0.00001 0.00023 0.00023 2.63646 R11 2.05343 -0.00004 -0.00038 0.00016 -0.00022 2.05321 R12 2.64376 0.00005 0.00041 -0.00028 0.00014 2.64390 R13 2.05582 -0.00004 0.00012 -0.00026 -0.00014 2.05568 R14 2.64550 0.00004 0.00007 0.00015 0.00023 2.64573 R15 2.58622 0.00000 0.00009 -0.00012 -0.00003 2.58619 R16 2.63224 -0.00007 0.00061 -0.00057 0.00003 2.63228 R17 2.05217 -0.00004 -0.00001 -0.00015 -0.00016 2.05201 R18 2.05631 -0.00009 0.00001 -0.00024 -0.00023 2.05608 R19 1.83530 0.00001 -0.00001 0.00004 0.00002 1.83533 R20 2.02149 0.00011 0.00312 -0.00321 -0.00009 2.02140 R21 1.93333 -0.00006 0.00054 -0.00030 0.00024 1.93357 R22 1.93102 -0.00004 0.00090 -0.00042 0.00047 1.93150 R23 2.40302 -0.00033 0.00025 -0.00033 -0.00008 2.40294 R24 2.34473 -0.00030 0.00046 -0.00078 -0.00032 2.34441 A1 1.92096 0.00003 0.00380 -0.00412 -0.00028 1.92068 A2 1.99217 -0.00039 -0.00058 -0.00270 -0.00323 1.98894 A3 1.92394 0.00015 -0.00100 0.00206 0.00101 1.92495 A4 1.81997 0.00045 -0.00039 0.00003 -0.00026 1.81972 A5 1.88139 -0.00015 -0.00148 0.00250 0.00103 1.88242 A6 1.92001 -0.00007 -0.00052 0.00234 0.00185 1.92186 A7 1.99817 -0.00004 -0.00032 -0.00025 -0.00057 1.99760 A8 1.88164 -0.00004 0.00102 -0.00071 0.00031 1.88195 A9 1.89998 0.00003 0.00020 -0.00122 -0.00101 1.89897 A10 1.89369 0.00017 -0.00072 0.00217 0.00144 1.89514 A11 1.92066 -0.00011 0.00003 -0.00045 -0.00041 1.92024 A12 1.86475 0.00000 -0.00021 0.00054 0.00033 1.86508 A13 2.12084 -0.00027 0.00028 -0.00066 -0.00038 2.12046 A14 2.10394 0.00028 -0.00025 0.00082 0.00057 2.10451 A15 2.05810 -0.00001 -0.00004 -0.00014 -0.00017 2.05793 A16 2.11903 -0.00003 0.00007 0.00008 0.00015 2.11918 A17 2.08666 -0.00004 -0.00017 0.00007 -0.00010 2.08656 A18 2.07749 0.00007 0.00009 -0.00014 -0.00005 2.07744 A19 2.09062 0.00002 -0.00003 -0.00003 -0.00006 2.09056 A20 2.09737 0.00000 0.00002 -0.00005 -0.00002 2.09734 A21 2.09520 -0.00002 0.00000 0.00008 0.00009 2.09528 A22 2.08923 -0.00002 0.00006 -0.00010 -0.00004 2.08919 A23 2.14334 0.00001 -0.00021 0.00033 0.00012 2.14347 A24 2.05060 0.00001 0.00015 -0.00023 -0.00008 2.05052 A25 2.08908 0.00006 -0.00011 0.00020 0.00008 2.08916 A26 2.08119 -0.00006 0.00012 -0.00029 -0.00016 2.08103 A27 2.11287 0.00000 -0.00002 0.00010 0.00008 2.11295 A28 2.12029 -0.00002 0.00004 0.00000 0.00004 2.12032 A29 2.08726 0.00012 -0.00022 0.00044 0.00021 2.08747 A30 2.07562 -0.00009 0.00018 -0.00043 -0.00025 2.07537 A31 1.90632 0.00002 -0.00009 0.00026 0.00017 1.90648 A32 1.73746 0.00014 0.00035 0.00006 0.00046 1.73792 A33 1.99253 -0.00016 -0.00132 0.00216 0.00085 1.99339 A34 1.97978 0.00009 0.00079 -0.00239 -0.00158 1.97820 A35 1.93783 -0.00002 -0.00241 0.00506 0.00269 1.94053 A36 1.92699 -0.00009 0.00261 -0.00515 -0.00249 1.92451 A37 1.88625 0.00003 -0.00010 0.00016 0.00006 1.88631 A38 1.98707 0.00050 0.00165 -0.00201 -0.00035 1.98672 A39 2.04145 -0.00054 -0.00104 0.00098 -0.00005 2.04140 A40 2.25465 0.00004 -0.00063 0.00100 0.00037 2.25502 D1 -2.91140 -0.00005 0.01059 -0.02360 -0.01304 -2.92443 D2 -0.80246 0.00011 0.01019 -0.02151 -0.01134 -0.81380 D3 1.21431 0.00011 0.01059 -0.02189 -0.01131 1.20300 D4 1.33266 -0.00039 0.00859 -0.01909 -0.01048 1.32218 D5 -2.84159 -0.00023 0.00819 -0.01699 -0.00878 -2.85037 D6 -0.82482 -0.00024 0.00860 -0.01737 -0.00875 -0.83357 D7 -0.83837 -0.00012 0.01051 -0.02181 -0.01131 -0.84968 D8 1.27057 0.00003 0.01011 -0.01971 -0.00961 1.26096 D9 -2.99585 0.00003 0.01051 -0.02009 -0.00958 -3.00543 D10 -2.04241 0.00010 -0.02576 0.05329 0.02754 -2.01487 D11 0.02257 0.00009 -0.02885 0.06022 0.03137 0.05394 D12 2.19388 0.00008 -0.02945 0.06024 0.03082 2.22471 D13 0.10150 -0.00007 -0.02447 0.04786 0.02339 0.12488 D14 2.16648 -0.00008 -0.02756 0.05479 0.02721 2.19369 D15 -1.94539 -0.00009 -0.02816 0.05481 0.02667 -1.91872 D16 2.14185 -0.00001 -0.02581 0.05167 0.02584 2.16769 D17 -2.07635 -0.00002 -0.02890 0.05860 0.02967 -2.04669 D18 0.09496 -0.00002 -0.02949 0.05862 0.02912 0.12408 D19 1.97682 -0.00007 0.02466 -0.04951 -0.02486 1.95197 D20 -1.16036 0.00016 0.02418 -0.04440 -0.02023 -1.18059 D21 -0.11985 -0.00019 0.02041 -0.04297 -0.02256 -0.14241 D22 3.02615 0.00003 0.01993 -0.03786 -0.01793 3.00822 D23 -2.13324 -0.00021 0.02246 -0.04694 -0.02447 -2.15771 D24 1.01276 0.00001 0.02198 -0.04183 -0.01984 0.99292 D25 -1.82769 0.00008 0.02548 -0.02122 0.00426 -1.82343 D26 1.34132 0.00003 0.02516 -0.02181 0.00335 1.34467 D27 2.35323 0.00003 0.02492 -0.02173 0.00319 2.35641 D28 -0.76095 -0.00001 0.02459 -0.02232 0.00228 -0.75867 D29 0.31866 0.00000 0.02556 -0.02337 0.00219 0.32085 D30 -2.79551 -0.00005 0.02524 -0.02396 0.00128 -2.79423 D31 -3.11688 -0.00003 0.00254 -0.00318 -0.00064 -3.11752 D32 0.02580 -0.00001 0.00244 -0.00307 -0.00063 0.02517 D33 -0.00201 0.00002 0.00285 -0.00259 0.00026 -0.00175 D34 3.14067 0.00004 0.00276 -0.00249 0.00027 3.14094 D35 3.12235 0.00003 -0.00226 0.00264 0.00038 3.12273 D36 -0.01294 0.00004 -0.00098 0.00168 0.00070 -0.01224 D37 0.00721 -0.00001 -0.00257 0.00208 -0.00049 0.00671 D38 -3.12808 0.00000 -0.00130 0.00112 -0.00018 -3.12826 D39 -0.00328 -0.00001 -0.00103 0.00112 0.00009 -0.00319 D40 3.13722 -0.00001 -0.00124 0.00131 0.00007 3.13730 D41 3.13723 -0.00003 -0.00094 0.00102 0.00008 3.13731 D42 -0.00545 -0.00002 -0.00115 0.00121 0.00006 -0.00539 D43 0.00352 -0.00001 -0.00116 0.00094 -0.00022 0.00330 D44 3.13953 0.00001 -0.00110 0.00114 0.00004 3.13957 D45 -3.13699 -0.00001 -0.00095 0.00075 -0.00020 -3.13719 D46 -0.00098 0.00000 -0.00090 0.00095 0.00005 -0.00092 D47 0.00155 0.00002 0.00143 -0.00144 -0.00001 0.00153 D48 3.13281 0.00002 0.00064 -0.00041 0.00024 3.13304 D49 -3.13476 0.00001 0.00138 -0.00164 -0.00025 -3.13501 D50 -0.00350 0.00001 0.00059 -0.00060 0.00000 -0.00350 D51 0.00395 -0.00003 -0.00155 0.00130 -0.00025 0.00370 D52 3.14008 -0.00001 -0.00150 0.00150 0.00000 3.14008 D53 -0.00704 -0.00001 0.00047 -0.00009 0.00038 -0.00666 D54 3.12828 -0.00001 -0.00080 0.00086 0.00006 3.12835 D55 -3.13811 -0.00001 0.00127 -0.00115 0.00012 -3.13799 D56 -0.00278 -0.00002 0.00000 -0.00019 -0.00019 -0.00297 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.056426 0.001800 NO RMS Displacement 0.013693 0.001200 NO Predicted change in Energy=-1.621222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020989 0.064318 -0.017834 2 6 0 -0.002940 0.076423 1.525865 3 6 0 1.382564 0.040135 2.137067 4 6 0 1.896426 -1.126057 2.714230 5 6 0 3.161494 -1.150230 3.302007 6 6 0 3.943126 0.010066 3.316828 7 6 0 3.447353 1.187829 2.744770 8 6 0 2.179613 1.194275 2.167644 9 1 0 1.802018 2.119777 1.737896 10 1 0 4.057147 2.086027 2.767610 11 8 0 5.190424 0.056868 3.878068 12 1 0 5.412682 -0.817707 4.237200 13 1 0 3.539423 -2.067383 3.748493 14 1 0 1.301448 -2.035145 2.705981 15 1 0 -0.509416 0.991538 1.860889 16 1 0 -0.597474 -0.768733 1.892923 17 7 0 -1.407156 0.408311 -0.523759 18 1 0 -1.657129 -0.516138 -1.000332 19 1 0 -2.078245 0.637338 0.213893 20 1 0 -1.412126 1.170418 -1.204835 21 6 0 0.283589 -1.344008 -0.649215 22 8 0 -0.713574 -1.869793 -1.237541 23 8 0 1.432242 -1.789414 -0.503195 24 1 0 0.672889 0.809512 -0.410265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543852 0.000000 3 C 2.571798 1.514763 0.000000 4 C 3.543677 2.542787 1.398991 0.000000 5 C 4.756539 3.830535 2.436933 1.395156 0.000000 6 C 5.180456 4.333980 2.819435 2.417205 1.399091 7 C 4.574238 3.824327 2.439233 2.785746 2.420485 8 C 3.300873 2.534760 1.402947 2.400603 2.783446 9 H 3.260499 2.734615 2.158747 3.390808 3.871377 10 H 5.336403 4.697312 3.425880 3.871570 3.400167 11 O 6.506683 5.701251 4.187023 3.688394 2.430121 12 H 6.957590 6.122072 4.624748 3.844290 2.460286 13 H 5.604097 4.699395 3.419118 2.157599 1.087819 14 H 3.684529 2.748240 2.153377 1.086511 2.144316 15 H 2.151255 1.098268 2.135657 3.316697 4.487713 16 H 2.162706 1.096582 2.152771 2.649861 4.032480 17 N 1.515173 2.506578 3.872736 4.873655 6.159391 18 H 1.994790 3.077197 4.403686 5.176652 6.490864 19 H 2.148104 2.518489 4.004055 5.015901 6.339299 20 H 2.137216 3.261802 4.500683 5.619554 6.827520 21 C 1.573147 2.613560 3.299540 3.736510 4.892038 22 O 2.389173 3.453863 4.407902 4.793927 6.011773 23 O 2.404948 3.107761 3.212584 3.317730 4.228289 24 H 1.091230 2.177788 2.753994 3.873751 4.880031 6 7 8 9 10 6 C 0.000000 7 C 1.400060 0.000000 8 C 2.415151 1.392940 0.000000 9 H 3.395327 2.142300 1.088032 0.000000 10 H 2.150408 1.085877 2.163404 2.479326 0.000000 11 O 1.368551 2.366798 3.644753 4.507463 2.575834 12 H 1.921428 3.179943 4.334036 5.283202 3.525456 13 H 2.159885 3.407689 3.871251 4.959172 4.298952 14 H 3.396245 3.872206 3.389710 4.295478 4.957997 15 H 4.786248 4.059039 2.714052 2.575029 4.782629 16 H 4.821937 4.573227 3.411903 3.758335 5.529939 17 N 6.598047 5.903998 4.552615 4.282873 6.595942 18 H 7.090671 6.556298 5.261385 5.139225 7.322677 19 H 6.802837 6.102509 4.717699 4.424551 6.801706 20 H 7.104265 6.262126 4.926944 4.460008 6.821408 21 C 5.563742 5.285711 4.239396 4.472329 6.138369 22 O 6.779454 6.520826 5.417964 5.576567 7.378992 23 O 4.912763 4.844990 4.073616 4.521172 5.710283 24 H 5.022428 4.218415 3.010627 2.757956 4.814725 11 12 13 14 15 11 O 0.000000 12 H 0.971213 0.000000 13 H 2.693517 2.304262 0.000000 14 H 4.568855 4.552914 2.469089 0.000000 15 H 6.118071 6.632606 5.414161 3.626875 0.000000 16 H 6.174316 6.451356 4.716307 2.422967 1.762763 17 N 7.938996 8.407142 6.989266 4.872190 2.613931 18 H 8.427105 8.803687 7.208457 4.979691 3.431751 19 H 8.160678 8.626595 7.167085 4.977449 2.302016 20 H 8.406519 8.952451 7.716000 5.738781 3.200867 21 C 6.821713 7.103635 5.519381 3.573661 3.519127 22 O 8.046034 8.283156 6.556490 4.431594 4.222459 23 O 6.060375 6.265737 4.753349 3.221227 4.134322 24 H 6.274105 6.834647 5.812815 4.265930 2.566927 16 17 18 19 20 16 H 0.000000 17 N 2.807377 0.000000 18 H 3.091536 1.069679 0.000000 19 H 2.643645 1.023203 1.726901 0.000000 20 H 3.744338 1.022104 1.716485 1.655500 0.000000 21 C 2.751305 2.438232 2.138934 3.201398 3.083261 22 O 3.320484 2.486021 1.667018 3.202295 3.119604 23 O 3.301956 3.590626 3.378253 4.327454 4.164533 24 H 3.067467 2.121422 2.744907 2.826297 2.260284 21 22 23 24 21 C 0.000000 22 O 1.271579 0.000000 23 O 1.240609 2.269416 0.000000 24 H 2.201431 3.128154 2.709183 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021348 -0.577393 -0.270335 2 6 0 0.998468 -0.877494 0.846416 3 6 0 -0.431776 -0.518793 0.499659 4 6 0 -1.049941 0.617574 1.032311 5 6 0 -2.376351 0.931104 0.734325 6 6 0 -3.112324 0.100197 -0.117374 7 6 0 -2.512431 -1.042121 -0.660886 8 6 0 -1.188807 -1.342079 -0.347317 9 1 0 -0.739281 -2.239680 -0.766903 10 1 0 -3.093108 -1.685999 -1.314617 11 8 0 -4.416815 0.347234 -0.449351 12 1 0 -4.710359 1.161514 -0.008858 13 1 0 -2.838078 1.817867 1.163057 14 1 0 -0.488532 1.273500 1.691923 15 1 0 1.046268 -1.952493 1.066159 16 1 0 1.306675 -0.352408 1.758439 17 7 0 3.345680 -1.242075 0.046038 18 1 0 3.956866 -0.372530 0.166686 19 1 0 3.337636 -1.809413 0.897512 20 1 0 3.700780 -1.821230 -0.717625 21 6 0 2.378339 0.947713 -0.416624 22 8 0 3.572186 1.230279 -0.082261 23 8 0 1.478945 1.699525 -0.822802 24 1 0 1.667689 -0.973161 -1.223790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9096334 0.3933039 0.3576312 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.9309268623 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000822 -0.000343 -0.000695 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10750347. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1042. Iteration 1 A*A^-1 deviation from orthogonality is 7.19D-15 for 1534 1054. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.35D-09 for 1814 1785. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 233. Iteration 2 A*A^-1 deviation from orthogonality is 1.11D-14 for 1825 268. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 1075. Iteration 2 A^-1*A deviation from orthogonality is 6.56D-16 for 1679 83. Error on total polarization charges = 0.00588 SCF Done: E(RB3LYP) = -630.014960065 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000091953 -0.000129938 -0.000278501 2 6 0.000183880 0.000056223 0.000154478 3 6 -0.000154549 0.000036329 0.000031841 4 6 0.000004804 -0.000114789 -0.000001098 5 6 -0.000050283 0.000077413 -0.000077670 6 6 0.000038253 0.000040839 0.000009871 7 6 -0.000145954 -0.000085701 -0.000052628 8 6 0.000065448 -0.000005702 0.000012723 9 1 0.000041044 0.000034093 0.000055033 10 1 0.000018367 0.000005026 -0.000011100 11 8 -0.000006902 -0.000006098 -0.000029129 12 1 -0.000005835 0.000008318 0.000005982 13 1 0.000020977 -0.000000865 0.000000721 14 1 -0.000040679 -0.000042654 -0.000047637 15 1 0.000030353 -0.000044533 -0.000044755 16 1 -0.000029865 -0.000022304 0.000053614 17 7 -0.000061840 0.000389229 0.000151808 18 1 0.000005692 0.000101383 -0.000050782 19 1 0.000100284 -0.000088510 -0.000054807 20 1 -0.000087646 -0.000227046 0.000078001 21 6 -0.000182264 -0.000164445 -0.000128312 22 8 0.000225616 -0.000060291 0.000151624 23 8 0.000078965 0.000250162 0.000070914 24 1 0.000044086 -0.000006138 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389229 RMS 0.000104561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510965 RMS 0.000114133 Search for a local minimum. Step number 33 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 31 32 33 DE= -1.34D-05 DEPred=-1.62D-05 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4142D-01 3.1508D-01 Trust test= 8.27D-01 RLast= 1.05D-01 DXMaxT set to 1.41D-01 ITU= 1 0 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00000 0.00030 0.00176 0.00840 0.01888 Eigenvalues --- 0.02185 0.02603 0.02702 0.02735 0.02833 Eigenvalues --- 0.02840 0.02842 0.02847 0.02926 0.03862 Eigenvalues --- 0.04271 0.04412 0.05058 0.05470 0.06156 Eigenvalues --- 0.06816 0.09649 0.09977 0.12090 0.12814 Eigenvalues --- 0.15335 0.15656 0.15951 0.15980 0.16007 Eigenvalues --- 0.16046 0.16875 0.18430 0.20610 0.21864 Eigenvalues --- 0.22388 0.23795 0.24093 0.24389 0.25062 Eigenvalues --- 0.26166 0.27133 0.29817 0.30826 0.31503 Eigenvalues --- 0.32021 0.32119 0.32544 0.32956 0.33252 Eigenvalues --- 0.33285 0.33709 0.34804 0.42662 0.48890 Eigenvalues --- 0.50324 0.50713 0.52900 0.53220 0.55545 Eigenvalues --- 0.56198 0.56306 0.61843 0.62970 0.76507 Eigenvalues --- 1.04188 Eigenvalue 1 is 2.42D-06 Eigenvector: D11 D12 D17 D18 D10 1 -0.31065 -0.30639 -0.29682 -0.29256 -0.26807 D14 D15 D16 D19 D13 1 -0.26768 -0.26343 -0.25424 0.22564 -0.22510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-7.71347262D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.44760 0.71137 0.25505 0.24380 0.23737 Iteration 1 RMS(Cart)= 0.01140249 RMS(Int)= 0.00007036 Iteration 2 RMS(Cart)= 0.00008255 RMS(Int)= 0.00002077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91746 0.00007 0.00006 -0.00113 -0.00107 2.91638 R2 2.86326 0.00003 0.00013 0.00022 0.00035 2.86362 R3 2.97282 -0.00003 -0.00011 0.00018 0.00007 2.97289 R4 2.06213 0.00003 0.00050 -0.00054 -0.00004 2.06209 R5 2.86249 -0.00025 0.00043 -0.00058 -0.00015 2.86233 R6 2.07543 -0.00006 0.00003 -0.00021 -0.00018 2.07525 R7 2.07224 0.00005 -0.00017 -0.00005 -0.00022 2.07202 R8 2.64371 0.00001 0.00018 -0.00022 -0.00004 2.64367 R9 2.65119 0.00001 -0.00034 0.00067 0.00033 2.65152 R10 2.63646 -0.00007 -0.00021 0.00046 0.00025 2.63671 R11 2.05321 0.00006 -0.00020 -0.00015 -0.00035 2.05286 R12 2.64390 -0.00002 0.00033 -0.00028 0.00005 2.64395 R13 2.05568 0.00001 0.00029 -0.00053 -0.00024 2.05544 R14 2.64573 -0.00004 -0.00016 0.00038 0.00022 2.64595 R15 2.58619 -0.00002 0.00019 -0.00021 -0.00003 2.58616 R16 2.63228 -0.00012 0.00068 -0.00074 -0.00006 2.63222 R17 2.05201 0.00001 0.00016 -0.00038 -0.00022 2.05180 R18 2.05608 -0.00001 0.00029 -0.00052 -0.00023 2.05585 R19 1.83533 0.00000 -0.00004 0.00008 0.00004 1.83537 R20 2.02140 -0.00007 0.00339 -0.00262 0.00078 2.02218 R21 1.93357 -0.00013 0.00036 -0.00080 -0.00044 1.93313 R22 1.93150 -0.00021 0.00048 -0.00059 -0.00011 1.93139 R23 2.40294 -0.00022 0.00035 -0.00033 0.00002 2.40296 R24 2.34441 -0.00001 0.00091 -0.00148 -0.00057 2.34384 A1 1.92068 -0.00018 0.00612 -0.00209 0.00409 1.92476 A2 1.98894 -0.00025 0.00429 -0.00439 -0.00004 1.98890 A3 1.92495 0.00015 -0.00262 0.00214 -0.00054 1.92441 A4 1.81972 0.00044 -0.00017 0.00079 0.00075 1.82047 A5 1.88242 -0.00003 -0.00417 0.00136 -0.00280 1.87963 A6 1.92186 -0.00010 -0.00388 0.00234 -0.00152 1.92035 A7 1.99760 -0.00005 -0.00038 -0.00088 -0.00126 1.99634 A8 1.88195 -0.00001 0.00114 -0.00093 0.00021 1.88216 A9 1.89897 0.00005 0.00171 -0.00196 -0.00023 1.89874 A10 1.89514 0.00013 -0.00271 0.00343 0.00071 1.89585 A11 1.92024 -0.00010 0.00070 -0.00048 0.00024 1.92048 A12 1.86508 -0.00001 -0.00053 0.00097 0.00045 1.86553 A13 2.12046 -0.00030 0.00105 -0.00059 0.00047 2.12093 A14 2.10451 0.00025 -0.00126 0.00116 -0.00009 2.10441 A15 2.05793 0.00006 0.00018 -0.00056 -0.00037 2.05756 A16 2.11918 -0.00006 -0.00015 0.00042 0.00027 2.11946 A17 2.08656 -0.00001 -0.00004 -0.00021 -0.00025 2.08631 A18 2.07744 0.00007 0.00019 -0.00021 -0.00002 2.07742 A19 2.09056 0.00002 0.00007 -0.00012 -0.00005 2.09050 A20 2.09734 0.00000 0.00005 -0.00007 -0.00003 2.09732 A21 2.09528 -0.00002 -0.00012 0.00020 0.00008 2.09536 A22 2.08919 -0.00001 0.00014 -0.00022 -0.00007 2.08912 A23 2.14347 -0.00001 -0.00037 0.00051 0.00013 2.14360 A24 2.05052 0.00002 0.00023 -0.00029 -0.00006 2.05046 A25 2.08916 0.00005 -0.00029 0.00027 -0.00002 2.08914 A26 2.08103 -0.00003 0.00039 -0.00045 -0.00006 2.08096 A27 2.11295 -0.00001 -0.00011 0.00020 0.00009 2.11304 A28 2.12032 -0.00006 0.00004 0.00020 0.00025 2.12057 A29 2.08747 0.00010 -0.00061 0.00059 -0.00002 2.08745 A30 2.07537 -0.00004 0.00056 -0.00079 -0.00023 2.07514 A31 1.90648 -0.00001 -0.00030 0.00040 0.00011 1.90659 A32 1.73792 0.00004 -0.00005 -0.00086 -0.00084 1.73708 A33 1.99339 -0.00008 -0.00361 0.00252 -0.00108 1.99231 A34 1.97820 0.00014 0.00363 -0.00371 -0.00006 1.97814 A35 1.94053 0.00000 -0.00741 0.00692 -0.00042 1.94010 A36 1.92451 -0.00011 0.00753 -0.00442 0.00318 1.92769 A37 1.88631 0.00000 -0.00015 -0.00041 -0.00056 1.88574 A38 1.98672 0.00042 0.00211 -0.00225 -0.00013 1.98659 A39 2.04140 -0.00051 -0.00096 0.00120 0.00025 2.04166 A40 2.25502 0.00009 -0.00113 0.00095 -0.00017 2.25485 D1 -2.92443 -0.00006 0.03484 -0.01947 0.01534 -2.90909 D2 -0.81380 0.00007 0.03194 -0.01633 0.01558 -0.79821 D3 1.20300 0.00007 0.03283 -0.01670 0.01610 1.21911 D4 1.32218 -0.00033 0.02788 -0.01628 0.01162 1.33381 D5 -2.85037 -0.00021 0.02497 -0.01314 0.01187 -2.83850 D6 -0.83357 -0.00021 0.02587 -0.01351 0.01239 -0.82118 D7 -0.84968 -0.00012 0.03188 -0.01777 0.01410 -0.83558 D8 1.26096 0.00000 0.02898 -0.01464 0.01434 1.27530 D9 -3.00543 0.00001 0.02987 -0.01501 0.01486 -2.99056 D10 -2.01487 0.00004 -0.07904 0.07082 -0.00820 -2.02307 D11 0.05394 0.00003 -0.08924 0.07957 -0.00968 0.04426 D12 2.22471 0.00008 -0.08941 0.07798 -0.01139 2.21331 D13 0.12488 -0.00010 -0.07055 0.06495 -0.00560 0.11928 D14 2.19369 -0.00010 -0.08075 0.07369 -0.00708 2.18662 D15 -1.91872 -0.00005 -0.08093 0.07211 -0.00879 -1.92752 D16 2.16769 -0.00001 -0.07681 0.06862 -0.00822 2.15947 D17 -2.04669 -0.00002 -0.08702 0.07736 -0.00970 -2.05638 D18 0.12408 0.00003 -0.08719 0.07578 -0.01141 0.11267 D19 1.95197 -0.00007 0.07603 -0.06238 0.01364 1.96561 D20 -1.18059 -0.00004 0.06910 -0.05181 0.01728 -1.16331 D21 -0.14241 0.00000 0.06609 -0.05793 0.00816 -0.13425 D22 3.00822 0.00003 0.05917 -0.04736 0.01180 3.02002 D23 -2.15771 -0.00015 0.07267 -0.06098 0.01169 -2.14601 D24 0.99292 -0.00012 0.06574 -0.05042 0.01533 1.00826 D25 -1.82343 0.00006 0.02337 -0.02802 -0.00465 -1.82808 D26 1.34467 0.00001 0.02367 -0.02872 -0.00504 1.33963 D27 2.35641 0.00002 0.02414 -0.02875 -0.00460 2.35181 D28 -0.75867 -0.00003 0.02444 -0.02944 -0.00500 -0.76367 D29 0.32085 0.00001 0.02594 -0.03162 -0.00569 0.31517 D30 -2.79423 -0.00004 0.02624 -0.03231 -0.00608 -2.80031 D31 -3.11752 -0.00004 0.00343 -0.00373 -0.00030 -3.11781 D32 0.02517 -0.00003 0.00338 -0.00294 0.00045 0.02562 D33 -0.00175 0.00001 0.00312 -0.00302 0.00009 -0.00166 D34 3.14094 0.00002 0.00307 -0.00223 0.00084 -3.14141 D35 3.12273 0.00005 -0.00275 0.00275 0.00000 3.12272 D36 -0.01224 0.00004 -0.00171 0.00220 0.00050 -0.01174 D37 0.00671 0.00001 -0.00247 0.00208 -0.00040 0.00631 D38 -3.12826 0.00000 -0.00143 0.00154 0.00011 -3.12815 D39 -0.00319 -0.00001 -0.00141 0.00146 0.00006 -0.00313 D40 3.13730 0.00000 -0.00151 0.00179 0.00028 3.13757 D41 3.13731 -0.00003 -0.00137 0.00068 -0.00069 3.13663 D42 -0.00539 -0.00002 -0.00147 0.00101 -0.00047 -0.00585 D43 0.00330 0.00000 -0.00104 0.00113 0.00009 0.00339 D44 3.13957 0.00001 -0.00123 0.00191 0.00068 3.14025 D45 -3.13719 -0.00001 -0.00093 0.00080 -0.00013 -3.13732 D46 -0.00092 0.00000 -0.00112 0.00158 0.00046 -0.00046 D47 0.00153 0.00001 0.00166 -0.00205 -0.00039 0.00114 D48 3.13304 0.00001 0.00050 -0.00037 0.00013 3.13317 D49 -3.13501 0.00001 0.00185 -0.00279 -0.00095 -3.13596 D50 -0.00350 0.00001 0.00068 -0.00111 -0.00043 -0.00394 D51 0.00370 -0.00002 -0.00134 0.00115 -0.00019 0.00352 D52 3.14008 -0.00001 -0.00152 0.00191 0.00039 3.14047 D53 -0.00666 -0.00002 0.00012 0.00043 0.00055 -0.00612 D54 3.12835 -0.00001 -0.00092 0.00097 0.00005 3.12840 D55 -3.13799 -0.00002 0.00131 -0.00128 0.00002 -3.13796 D56 -0.00297 -0.00001 0.00026 -0.00074 -0.00048 -0.00345 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.043043 0.001800 NO RMS Displacement 0.011404 0.001200 NO Predicted change in Energy=-3.040024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021170 0.059162 -0.014772 2 6 0 -0.004246 0.067053 1.528398 3 6 0 1.381685 0.035324 2.138687 4 6 0 1.899577 -1.128331 2.717314 5 6 0 3.165394 -1.148126 3.303948 6 6 0 3.943823 0.014384 3.316157 7 6 0 3.444038 1.189933 2.742748 8 6 0 2.175874 1.191716 2.166592 9 1 0 1.795431 2.115457 1.735876 10 1 0 4.051330 2.089738 2.763447 11 8 0 5.191855 0.065517 3.875350 12 1 0 5.417249 -0.807893 4.235419 13 1 0 3.546280 -2.063504 3.751259 14 1 0 1.307461 -2.039078 2.710507 15 1 0 -0.515243 0.978662 1.865802 16 1 0 -0.594527 -0.782243 1.892407 17 7 0 -1.401304 0.418893 -0.526772 18 1 0 -1.654752 -0.499870 -1.013325 19 1 0 -2.074907 0.645073 0.209139 20 1 0 -1.395893 1.189069 -1.198622 21 6 0 0.273933 -1.349670 -0.649607 22 8 0 -0.722092 -1.859698 -1.253551 23 8 0 1.413352 -1.812191 -0.487867 24 1 0 0.680245 0.798851 -0.404147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543283 0.000000 3 C 2.570206 1.514682 0.000000 4 C 3.544532 2.543031 1.398970 0.000000 5 C 4.756642 3.830908 2.437213 1.395287 0.000000 6 C 5.178635 4.334293 2.819827 2.417303 1.399118 7 C 4.570583 3.824417 2.439531 2.785742 2.420560 8 C 3.296669 2.534774 1.403124 2.400469 2.783449 9 H 3.254713 2.734564 2.158794 3.390609 3.871256 10 H 5.331697 4.697265 3.426069 3.871452 3.400116 11 O 6.504516 5.701548 4.187399 3.688552 2.430221 12 H 6.956459 6.122589 4.625266 3.844651 2.460539 13 H 5.604945 4.699641 3.419202 2.157597 1.087694 14 H 3.687142 2.748407 2.153052 1.086327 2.144267 15 H 2.150847 1.098176 2.136045 3.315999 4.487603 16 H 2.161951 1.096466 2.152785 2.649680 4.032781 17 N 1.515361 2.509838 3.872573 4.879939 6.163172 18 H 1.994546 3.083168 4.409258 5.190942 6.503298 19 H 2.147385 2.522338 4.005368 5.023189 6.344617 20 H 2.137300 3.260711 4.492626 5.618275 6.822093 21 C 1.573185 2.613082 3.304529 3.745380 4.902221 22 O 2.389119 3.459323 4.418627 4.814127 6.032386 23 O 2.404919 3.099431 3.211402 3.313196 4.229480 24 H 1.091209 2.176876 2.746088 3.865789 4.869975 6 7 8 9 10 6 C 0.000000 7 C 1.400177 0.000000 8 C 2.415213 1.392910 0.000000 9 H 3.395199 2.142029 1.087911 0.000000 10 H 2.150381 1.085763 2.163334 2.479041 0.000000 11 O 1.368538 2.366847 3.644766 4.507249 2.575771 12 H 1.921502 3.180085 4.334166 5.283110 3.525437 13 H 2.159855 3.407697 3.871129 4.958927 4.298869 14 H 3.396163 3.872017 3.389397 4.295134 4.957695 15 H 4.787132 4.060736 2.716244 2.578449 4.784752 16 H 4.822686 4.574119 3.412743 3.759397 5.530911 17 N 6.595612 5.895897 4.543970 4.268140 6.583956 18 H 7.095978 6.554477 5.258044 5.128528 7.316382 19 H 6.802679 6.097114 4.711643 4.412763 6.792814 20 H 7.090534 6.241740 4.907360 4.433285 6.795692 21 C 5.572793 5.292185 4.243466 4.473544 6.143875 22 O 6.794496 6.528958 5.422796 5.574626 7.383758 23 O 4.920392 4.855235 4.080570 4.529618 5.723201 24 H 5.010687 4.206476 2.999991 2.748961 4.802526 11 12 13 14 15 11 O 0.000000 12 H 0.971235 0.000000 13 H 2.693705 2.304668 0.000000 14 H 4.568884 4.553190 2.469023 0.000000 15 H 6.119076 6.633350 5.413474 3.625262 0.000000 16 H 6.175191 6.452272 4.716275 2.422082 1.762889 17 N 7.935571 8.406910 6.995887 4.884567 2.612059 18 H 8.431775 8.812343 7.224745 5.001078 3.431312 19 H 8.159830 8.628699 7.175009 4.990182 2.299644 20 H 8.390827 8.940669 7.713989 5.745462 3.195388 21 C 6.831102 7.114120 5.530411 3.582434 3.517273 22 O 8.061442 8.302205 6.580932 4.457019 4.222492 23 O 6.069641 6.272898 4.752130 3.208160 4.128934 24 H 6.261509 6.822493 5.802985 4.260084 2.571808 16 17 18 19 20 16 H 0.000000 17 N 2.818873 0.000000 18 H 3.105976 1.070091 0.000000 19 H 2.657470 1.022969 1.726801 0.000000 20 H 3.752694 1.022048 1.718679 1.654927 0.000000 21 C 2.745548 2.439123 2.138756 3.198984 3.087868 22 O 3.327797 2.486265 1.666342 3.200539 3.122820 23 O 3.279951 3.591871 3.378099 4.323415 4.171881 24 H 3.065790 2.119493 2.740435 2.826771 2.256947 21 22 23 24 21 C 0.000000 22 O 1.271591 0.000000 23 O 1.240307 2.269064 0.000000 24 H 2.200338 3.123447 2.713300 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018003 -0.576100 -0.264796 2 6 0 0.996742 -0.865828 0.855385 3 6 0 -0.433575 -0.511933 0.504364 4 6 0 -1.055168 0.626348 1.028820 5 6 0 -2.381746 0.935579 0.726506 6 6 0 -3.114565 0.098041 -0.121455 7 6 0 -2.511374 -1.046551 -0.656775 8 6 0 -1.187667 -1.341722 -0.339170 9 1 0 -0.735836 -2.240958 -0.752419 10 1 0 -3.089503 -1.695410 -1.307645 11 8 0 -4.418665 0.340788 -0.458044 12 1 0 -4.714693 1.157358 -0.023442 13 1 0 -2.845774 1.824080 1.148787 14 1 0 -0.496105 1.287592 1.684801 15 1 0 1.046074 -1.938277 1.086489 16 1 0 1.304737 -0.330308 1.761252 17 7 0 3.339427 -1.251598 0.041569 18 1 0 3.959644 -0.386370 0.150224 19 1 0 3.334447 -1.812175 0.897252 20 1 0 3.679262 -1.841033 -0.721097 21 6 0 2.385438 0.946070 -0.416127 22 8 0 3.586927 1.218207 -0.100992 23 8 0 1.485267 1.706389 -0.803384 24 1 0 1.657012 -0.969798 -1.216335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9120129 0.3927748 0.3570081 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.8140074960 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001729 0.000204 0.000383 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10727643. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 6.87D-15 for 1426 898. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-12 for 1379 1373. Error on total polarization charges = 0.00588 SCF Done: E(RB3LYP) = -630.014944636 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000316238 0.000182915 -0.000964334 2 6 -0.000013932 -0.000078935 0.000115982 3 6 0.000066029 0.000157597 0.000162640 4 6 0.000088573 -0.000069246 0.000003104 5 6 -0.000136244 0.000219513 -0.000147648 6 6 -0.000010912 0.000056693 -0.000058280 7 6 -0.000148705 -0.000254242 -0.000034281 8 6 -0.000015150 -0.000087745 0.000087549 9 1 0.000003435 0.000101195 0.000009783 10 1 0.000054083 0.000072715 -0.000013955 11 8 -0.000001491 -0.000016046 0.000004040 12 1 -0.000023278 0.000020710 -0.000000476 13 1 0.000048681 -0.000064214 0.000030988 14 1 -0.000095236 -0.000142153 -0.000037581 15 1 0.000052509 -0.000003519 0.000055093 16 1 -0.000095680 0.000020086 0.000189864 17 7 0.000073754 0.000014780 0.000504397 18 1 0.000023420 0.000336920 -0.000215299 19 1 -0.000076206 -0.000105890 0.000077963 20 1 -0.000112014 -0.000342004 -0.000036597 21 6 -0.000841172 -0.000282438 0.000317365 22 8 0.000205694 0.000017786 -0.000006714 23 8 0.000480750 0.000221061 -0.000100450 24 1 0.000156854 0.000024461 0.000056846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964334 RMS 0.000213555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463918 RMS 0.000132358 Search for a local minimum. Step number 34 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 31 32 33 34 DE= 1.54D-05 DEPred=-3.04D-05 R=-5.08D-01 Trust test=-5.08D-01 RLast= 6.17D-02 DXMaxT set to 7.07D-02 ITU= -1 1 0 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00000 0.00039 0.00149 0.01015 0.01883 Eigenvalues --- 0.02169 0.02555 0.02734 0.02736 0.02833 Eigenvalues --- 0.02839 0.02843 0.02846 0.02922 0.03774 Eigenvalues --- 0.04424 0.04759 0.05053 0.05564 0.06039 Eigenvalues --- 0.06795 0.07045 0.09750 0.12125 0.12932 Eigenvalues --- 0.15071 0.15708 0.15809 0.15961 0.15999 Eigenvalues --- 0.16056 0.16184 0.17102 0.19591 0.21863 Eigenvalues --- 0.22470 0.23670 0.23932 0.24274 0.25023 Eigenvalues --- 0.26022 0.27210 0.30054 0.30756 0.31721 Eigenvalues --- 0.32010 0.32087 0.32515 0.33100 0.33267 Eigenvalues --- 0.33317 0.33423 0.36210 0.42105 0.43168 Eigenvalues --- 0.50216 0.50529 0.52779 0.53191 0.53977 Eigenvalues --- 0.55636 0.56282 0.56420 0.66373 0.75636 Eigenvalues --- 0.97600 Eigenvalue 1 is 2.60D-06 Eigenvector: D12 D11 D18 D17 D15 1 -0.28606 -0.28245 -0.27776 -0.27414 -0.24610 D10 D14 D16 D19 D23 1 -0.24462 -0.24248 -0.23631 0.23606 0.22640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.04756617D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52268 -2.06276 1.97743 0.27937 0.28326 Iteration 1 RMS(Cart)= 0.02154545 RMS(Int)= 0.00037964 Iteration 2 RMS(Cart)= 0.00039870 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91638 0.00038 0.00083 0.00171 0.00254 2.91893 R2 2.86362 -0.00006 0.00003 -0.00023 -0.00019 2.86342 R3 2.97289 -0.00006 0.00007 -0.00025 -0.00018 2.97271 R4 2.06209 0.00010 0.00044 0.00005 0.00049 2.06257 R5 2.86233 -0.00016 0.00082 -0.00082 0.00000 2.86234 R6 2.07525 -0.00001 0.00038 -0.00097 -0.00059 2.07466 R7 2.07202 0.00009 -0.00005 0.00016 0.00011 2.07213 R8 2.64367 -0.00001 -0.00007 0.00110 0.00103 2.64470 R9 2.65152 -0.00010 -0.00076 0.00086 0.00010 2.65162 R10 2.63671 -0.00017 -0.00037 -0.00001 -0.00038 2.63633 R11 2.05286 0.00017 0.00038 -0.00125 -0.00087 2.05199 R12 2.64395 -0.00008 0.00012 0.00036 0.00049 2.64444 R13 2.05544 0.00008 0.00059 -0.00054 0.00005 2.05549 R14 2.64595 -0.00012 -0.00025 -0.00049 -0.00074 2.64521 R15 2.58616 -0.00002 0.00023 -0.00016 0.00007 2.58623 R16 2.63222 -0.00013 0.00074 -0.00055 0.00019 2.63241 R17 2.05180 0.00009 0.00044 -0.00041 0.00003 2.05183 R18 2.05585 0.00008 0.00067 -0.00090 -0.00023 2.05562 R19 1.83537 -0.00002 -0.00010 0.00010 0.00000 1.83537 R20 2.02218 -0.00020 0.00344 -0.00594 -0.00250 2.01968 R21 1.93313 0.00007 0.00062 0.00067 0.00128 1.93441 R22 1.93139 -0.00023 0.00045 0.00028 0.00073 1.93212 R23 2.40296 -0.00016 0.00072 -0.00207 -0.00135 2.40161 R24 2.34384 0.00035 0.00165 -0.00154 0.00011 2.34395 A1 1.92476 -0.00040 0.00249 -0.00319 -0.00071 1.92405 A2 1.98890 -0.00006 0.00329 0.00402 0.00733 1.99623 A3 1.92441 0.00012 -0.00270 0.00341 0.00068 1.92509 A4 1.82047 0.00028 -0.00107 0.00134 0.00031 1.82078 A5 1.87963 0.00016 -0.00060 -0.00279 -0.00337 1.87626 A6 1.92035 -0.00008 -0.00154 -0.00338 -0.00490 1.91545 A7 1.99634 0.00012 -0.00019 0.00548 0.00530 2.00163 A8 1.88216 -0.00001 0.00144 -0.00356 -0.00212 1.88004 A9 1.89874 0.00009 0.00259 -0.00258 0.00002 1.89876 A10 1.89585 0.00000 -0.00385 0.00226 -0.00161 1.89424 A11 1.92048 -0.00017 0.00085 -0.00196 -0.00110 1.91938 A12 1.86553 -0.00004 -0.00095 0.00004 -0.00091 1.86462 A13 2.12093 -0.00032 0.00083 -0.00104 -0.00020 2.12073 A14 2.10441 0.00020 -0.00156 0.00197 0.00042 2.10483 A15 2.05756 0.00012 0.00069 -0.00093 -0.00023 2.05733 A16 2.11946 -0.00011 -0.00036 -0.00030 -0.00065 2.11880 A17 2.08631 0.00003 0.00057 -0.00178 -0.00122 2.08510 A18 2.07742 0.00008 -0.00022 0.00207 0.00185 2.07927 A19 2.09050 0.00004 -0.00005 0.00093 0.00088 2.09138 A20 2.09732 -0.00001 0.00010 -0.00023 -0.00013 2.09719 A21 2.09536 -0.00003 -0.00005 -0.00070 -0.00075 2.09462 A22 2.08912 0.00000 0.00035 -0.00081 -0.00046 2.08866 A23 2.14360 -0.00003 -0.00051 0.00041 -0.00009 2.14351 A24 2.05046 0.00003 0.00015 0.00041 0.00056 2.05101 A25 2.08914 0.00004 -0.00035 0.00050 0.00014 2.08929 A26 2.08096 -0.00002 0.00059 -0.00082 -0.00023 2.08073 A27 2.11304 -0.00002 -0.00025 0.00034 0.00009 2.11312 A28 2.12057 -0.00010 -0.00030 0.00061 0.00031 2.12088 A29 2.08745 0.00011 -0.00096 0.00214 0.00117 2.08863 A30 2.07514 -0.00001 0.00126 -0.00274 -0.00148 2.07365 A31 1.90659 -0.00003 -0.00046 0.00032 -0.00013 1.90646 A32 1.73708 0.00018 0.00006 0.00381 0.00388 1.74096 A33 1.99231 -0.00003 -0.00142 -0.00352 -0.00493 1.98738 A34 1.97814 0.00015 0.00301 0.00129 0.00431 1.98244 A35 1.94010 -0.00002 -0.00532 -0.00366 -0.00897 1.93113 A36 1.92769 -0.00030 0.00364 0.00001 0.00366 1.93134 A37 1.88574 0.00001 -0.00009 0.00193 0.00184 1.88759 A38 1.98659 0.00036 0.00203 0.00007 0.00211 1.98870 A39 2.04166 -0.00046 -0.00090 -0.00081 -0.00170 2.03996 A40 2.25485 0.00011 -0.00105 0.00069 -0.00035 2.25450 D1 -2.90909 -0.00013 0.02564 -0.02806 -0.00243 -2.91152 D2 -0.79821 -0.00006 0.02162 -0.02421 -0.00258 -0.80080 D3 1.21911 -0.00006 0.02262 -0.02739 -0.00477 1.21434 D4 1.33381 -0.00017 0.02310 -0.03015 -0.00705 1.32676 D5 -2.83850 -0.00010 0.01907 -0.02629 -0.00720 -2.84570 D6 -0.82118 -0.00010 0.02008 -0.02948 -0.00939 -0.83057 D7 -0.83558 -0.00011 0.02479 -0.03137 -0.00660 -0.84218 D8 1.27530 -0.00004 0.02076 -0.02752 -0.00676 1.26854 D9 -2.99056 -0.00004 0.02177 -0.03070 -0.00894 -2.99951 D10 -2.02307 -0.00008 -0.06475 0.00488 -0.05985 -2.08292 D11 0.04426 -0.00002 -0.07156 0.00133 -0.07021 -0.02595 D12 2.21331 0.00010 -0.07034 0.00215 -0.06817 2.14515 D13 0.11928 -0.00021 -0.06004 0.00876 -0.05128 0.06801 D14 2.18662 -0.00014 -0.06685 0.00522 -0.06164 2.12498 D15 -1.92752 -0.00002 -0.06563 0.00604 -0.05959 -1.98711 D16 2.15947 -0.00009 -0.06250 0.00432 -0.05821 2.10126 D17 -2.05638 -0.00002 -0.06931 0.00077 -0.06856 -2.12495 D18 0.11267 0.00010 -0.06809 0.00159 -0.06652 0.04615 D19 1.96561 -0.00008 0.06123 -0.02062 0.04062 2.00623 D20 -1.16331 -0.00034 0.05035 -0.01660 0.03376 -1.12954 D21 -0.13425 0.00025 0.05702 -0.01983 0.03719 -0.09706 D22 3.02002 -0.00001 0.04614 -0.01580 0.03033 3.05035 D23 -2.14601 -0.00004 0.05891 -0.01577 0.04313 -2.10289 D24 1.00826 -0.00030 0.04802 -0.01175 0.03627 1.04452 D25 -1.82808 0.00002 0.02094 0.00300 0.02395 -1.80413 D26 1.33963 -0.00001 0.02178 0.00263 0.02442 1.36404 D27 2.35181 -0.00004 0.02203 0.00231 0.02435 2.37616 D28 -0.76367 -0.00007 0.02287 0.00194 0.02482 -0.73885 D29 0.31517 0.00010 0.02492 0.00206 0.02698 0.34215 D30 -2.80031 0.00007 0.02576 0.00169 0.02745 -2.77286 D31 -3.11781 -0.00002 0.00411 -0.00356 0.00055 -3.11726 D32 0.02562 -0.00002 0.00185 0.00364 0.00549 0.03111 D33 -0.00166 0.00001 0.00326 -0.00316 0.00010 -0.00156 D34 -3.14141 0.00001 0.00101 0.00404 0.00504 -3.13636 D35 3.12272 0.00004 -0.00320 0.00355 0.00036 3.12308 D36 -0.01174 0.00002 -0.00278 0.00289 0.00012 -0.01162 D37 0.00631 0.00002 -0.00239 0.00320 0.00081 0.00713 D38 -3.12815 0.00000 -0.00196 0.00254 0.00058 -3.12757 D39 -0.00313 -0.00002 -0.00155 0.00122 -0.00033 -0.00346 D40 3.13757 -0.00002 -0.00198 0.00204 0.00007 3.13764 D41 3.13663 -0.00002 0.00069 -0.00595 -0.00525 3.13137 D42 -0.00585 -0.00002 0.00027 -0.00513 -0.00486 -0.01072 D43 0.00339 0.00000 -0.00113 0.00079 -0.00035 0.00304 D44 3.14025 -0.00001 -0.00221 0.00266 0.00045 3.14070 D45 -3.13732 0.00000 -0.00070 -0.00004 -0.00074 -3.13805 D46 -0.00046 -0.00001 -0.00178 0.00184 0.00006 -0.00040 D47 0.00114 0.00002 0.00198 -0.00075 0.00124 0.00238 D48 3.13317 0.00001 0.00015 0.00089 0.00104 3.13421 D49 -3.13596 0.00004 0.00301 -0.00253 0.00048 -3.13548 D50 -0.00394 0.00002 0.00118 -0.00089 0.00029 -0.00365 D51 0.00352 -0.00002 -0.00017 -0.00330 -0.00347 0.00005 D52 3.14047 -0.00003 -0.00123 -0.00146 -0.00269 3.13778 D53 -0.00612 -0.00003 -0.00020 -0.00129 -0.00149 -0.00761 D54 3.12840 -0.00001 -0.00063 -0.00062 -0.00125 3.12715 D55 -3.13796 -0.00002 0.00166 -0.00295 -0.00129 -3.13925 D56 -0.00345 0.00000 0.00123 -0.00228 -0.00105 -0.00449 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.105757 0.001800 NO RMS Displacement 0.021546 0.001200 NO Predicted change in Energy=-1.710382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023948 0.049217 -0.018071 2 6 0 0.000374 0.079881 1.526062 3 6 0 1.385598 0.044169 2.137737 4 6 0 1.902971 -1.123949 2.709110 5 6 0 3.167734 -1.146800 3.297427 6 6 0 3.946420 0.015710 3.319071 7 6 0 3.447534 1.194540 2.752612 8 6 0 2.179800 1.200343 2.175296 9 1 0 1.801004 2.127801 1.751479 10 1 0 4.055128 2.093994 2.779639 11 8 0 5.193722 0.062537 3.880359 12 1 0 5.417045 -0.812747 4.237160 13 1 0 3.548581 -2.065049 3.738914 14 1 0 1.312252 -2.034882 2.690064 15 1 0 -0.500401 1.001658 1.849873 16 1 0 -0.598252 -0.756835 1.905430 17 7 0 -1.404153 0.411310 -0.527905 18 1 0 -1.644633 -0.487770 -1.053350 19 1 0 -2.086393 0.589108 0.214247 20 1 0 -1.408458 1.212472 -1.163114 21 6 0 0.263455 -1.365091 -0.643966 22 8 0 -0.721358 -1.858314 -1.278001 23 8 0 1.391622 -1.844015 -0.453253 24 1 0 0.677746 0.780937 -0.422436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544629 0.000000 3 C 2.575724 1.514684 0.000000 4 C 3.539330 2.543361 1.399515 0.000000 5 C 4.754979 3.830751 2.437067 1.395086 0.000000 6 C 5.186662 4.334776 2.820314 2.417966 1.399376 7 C 4.586899 3.824893 2.439878 2.786209 2.420121 8 C 3.315488 2.535122 1.403178 2.400818 2.782854 9 H 3.283636 2.736249 2.159463 3.391361 3.870519 10 H 5.352303 4.697780 3.426399 3.871939 3.399753 11 O 6.513219 5.702095 4.187944 3.688986 2.430419 12 H 6.960918 6.122676 4.625413 3.844541 2.460506 13 H 5.598931 4.699704 3.419220 2.157359 1.087720 14 H 3.669182 2.747389 2.152416 1.085868 2.144852 15 H 2.150202 1.097862 2.134629 3.321549 4.490712 16 H 2.163193 1.096524 2.152031 2.652696 4.033904 17 N 1.515258 2.510243 3.875971 4.875690 6.161414 18 H 1.996692 3.111533 4.432640 5.210213 6.520925 19 H 2.144559 2.516896 4.006432 5.007388 6.334448 20 H 2.140363 3.240252 4.479654 5.605225 6.812057 21 C 1.573090 2.620339 3.314074 3.740225 4.900721 22 O 2.390079 3.484288 4.441393 4.829436 6.046969 23 O 2.403654 3.091057 3.206011 3.283369 4.208121 24 H 1.091466 2.178752 2.756514 3.864757 4.873766 6 7 8 9 10 6 C 0.000000 7 C 1.399787 0.000000 8 C 2.415062 1.393010 0.000000 9 H 3.394272 2.141099 1.087789 0.000000 10 H 2.149899 1.085780 2.163491 2.477767 0.000000 11 O 1.368575 2.366942 3.644937 4.506438 2.575811 12 H 1.921449 3.179946 4.334001 5.282157 3.525383 13 H 2.159653 3.407040 3.870562 4.958217 4.298190 14 H 3.396972 3.872016 3.388851 4.295084 4.957722 15 H 4.785901 4.054421 2.707186 2.564048 4.776034 16 H 4.821748 4.570993 3.408952 3.755164 5.526790 17 N 6.601845 5.908816 4.557915 4.291266 6.601137 18 H 7.115577 6.576145 5.282062 5.155647 7.337887 19 H 6.809079 6.118349 4.734948 4.454494 6.823796 20 H 7.084980 6.238100 4.901094 4.430951 6.795082 21 C 5.583593 5.312891 4.266388 4.505830 6.169531 22 O 6.814191 6.553276 5.449529 5.606173 7.409453 23 O 4.920976 4.872080 4.098611 4.561114 5.749241 24 H 5.026796 4.233642 3.029898 2.793145 4.835712 11 12 13 14 15 11 O 0.000000 12 H 0.971237 0.000000 13 H 2.693161 2.303837 0.000000 14 H 4.569658 4.553728 2.470256 0.000000 15 H 6.117831 6.633805 5.419172 3.634860 0.000000 16 H 6.174033 6.451658 4.719038 2.428803 1.762089 17 N 7.942694 8.410285 6.990542 4.870116 2.611342 18 H 8.450291 8.829632 7.240378 5.014965 3.457798 19 H 8.168092 8.628477 7.156868 4.956388 2.315350 20 H 8.387357 8.935992 7.703522 5.726653 3.153903 21 C 6.842161 7.119688 5.521923 3.558700 3.521961 22 O 8.080007 8.318065 6.591249 4.462319 4.244038 23 O 6.072157 6.266380 4.719702 3.150106 4.120922 24 H 6.278868 6.834663 5.801565 4.244890 2.569074 16 17 18 19 20 16 H 0.000000 17 N 2.816941 0.000000 18 H 3.149870 1.068770 0.000000 19 H 2.624162 1.023647 1.720936 0.000000 20 H 3.735045 1.022434 1.720073 1.656895 0.000000 21 C 2.758973 2.439259 2.139646 3.174462 3.115869 22 O 3.370852 2.485970 1.667722 3.174902 3.148815 23 O 3.271842 3.592830 3.379107 4.296771 4.205528 24 H 3.067878 2.117086 2.720499 2.842997 2.255454 21 22 23 24 21 C 0.000000 22 O 1.270876 0.000000 23 O 1.240364 2.268281 0.000000 24 H 2.196849 3.107270 2.720467 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022022 -0.573363 -0.263853 2 6 0 0.991884 -0.876459 0.846475 3 6 0 -0.437820 -0.517599 0.498001 4 6 0 -1.051118 0.628934 1.015658 5 6 0 -2.377192 0.942051 0.716076 6 6 0 -3.118576 0.101603 -0.121927 7 6 0 -2.523638 -1.049964 -0.650458 8 6 0 -1.200393 -1.350157 -0.335208 9 1 0 -0.756825 -2.255831 -0.742992 10 1 0 -3.107789 -1.700499 -1.294267 11 8 0 -4.422682 0.349271 -0.455042 12 1 0 -4.712882 1.169523 -0.023449 13 1 0 -2.834980 1.836569 1.132493 14 1 0 -0.483346 1.294026 1.659396 15 1 0 1.039176 -1.952006 1.061561 16 1 0 1.296156 -0.355784 1.762271 17 7 0 3.340626 -1.253133 0.044697 18 1 0 3.975886 -0.395928 0.107243 19 1 0 3.343497 -1.769749 0.928412 20 1 0 3.658255 -1.884330 -0.694270 21 6 0 2.393014 0.948601 -0.407386 22 8 0 3.604410 1.212739 -0.128321 23 8 0 1.485667 1.715892 -0.763038 24 1 0 1.670219 -0.959164 -1.222337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9161657 0.3920766 0.3555133 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.4965625370 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000383 -0.000166 0.000754 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10784448. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1214. Iteration 1 A*A^-1 deviation from orthogonality is 5.19D-15 for 1531 1151. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1548. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-07 for 964 937. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 492. Iteration 2 A*A^-1 deviation from orthogonality is 1.04D-14 for 1602 38. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 231. Iteration 2 A^-1*A deviation from orthogonality is 8.60D-16 for 1681 82. Error on total polarization charges = 0.00592 SCF Done: E(RB3LYP) = -630.014932977 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000211880 -0.000062655 -0.000380434 2 6 -0.000038070 -0.000062235 -0.000289037 3 6 0.000329564 0.000144681 0.000106096 4 6 0.000185616 0.000529263 -0.000389122 5 6 -0.000048720 0.000054144 -0.000019958 6 6 -0.000134541 -0.000154503 -0.000094584 7 6 -0.000048423 -0.000141235 0.000020524 8 6 -0.000052333 -0.000186592 0.000046578 9 1 -0.000179266 0.000080828 -0.000119850 10 1 0.000008842 0.000106036 -0.000000404 11 8 -0.000046218 -0.000020454 0.000024747 12 1 -0.000004449 0.000025426 -0.000025939 13 1 0.000037028 -0.000097182 0.000028250 14 1 -0.000158106 -0.000364739 0.000215422 15 1 -0.000011294 0.000120485 0.000064846 16 1 -0.000069788 -0.000091940 0.000018534 17 7 -0.000553747 0.000897523 0.000466670 18 1 0.000056944 -0.000364880 0.000029195 19 1 0.000204085 0.000134890 -0.000499981 20 1 -0.000065055 -0.000376687 0.000469751 21 6 -0.000271916 0.000016321 0.000425390 22 8 -0.000203463 -0.000170662 -0.000331217 23 8 0.000643374 -0.000051932 -0.000060620 24 1 0.000208056 0.000036098 0.000295145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897523 RMS 0.000248800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599221 RMS 0.000167909 Search for a local minimum. Step number 35 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 28 27 29 30 32 33 34 35 DE= 1.17D-05 DEPred=-1.71D-06 R=-6.82D+00 Trust test=-6.82D+00 RLast= 2.21D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00000 0.00089 0.00233 0.00933 0.01898 Eigenvalues --- 0.02139 0.02436 0.02738 0.02778 0.02828 Eigenvalues --- 0.02835 0.02842 0.02847 0.02985 0.03575 Eigenvalues --- 0.04186 0.04536 0.05014 0.05516 0.06136 Eigenvalues --- 0.06923 0.08174 0.09763 0.11986 0.12893 Eigenvalues --- 0.15635 0.15819 0.15898 0.15971 0.16006 Eigenvalues --- 0.16061 0.17071 0.17828 0.19355 0.21838 Eigenvalues --- 0.22455 0.23443 0.24011 0.24495 0.25185 Eigenvalues --- 0.27159 0.27757 0.29970 0.31678 0.31828 Eigenvalues --- 0.32005 0.32162 0.32667 0.32927 0.33257 Eigenvalues --- 0.33292 0.33867 0.37104 0.43211 0.46355 Eigenvalues --- 0.50103 0.50405 0.52836 0.53210 0.55024 Eigenvalues --- 0.55714 0.56300 0.56585 0.72096 0.73149 Eigenvalues --- 0.99067 Eigenvalue 1 is 2.75D-07 Eigenvector: D12 D11 D18 D17 D19 1 0.27111 0.26840 0.26585 0.26315 -0.25327 D15 D23 D20 D14 D10 1 0.24247 -0.24081 -0.23989 0.23977 0.23696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.00626795D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88540 2.59965 -7.54285 4.83841 0.21938 Iteration 1 RMS(Cart)= 0.06912935 RMS(Int)= 0.00273740 Iteration 2 RMS(Cart)= 0.00310020 RMS(Int)= 0.00003053 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00003016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91893 -0.00040 -0.00176 0.00104 -0.00072 2.91821 R2 2.86342 0.00023 0.00226 -0.00020 0.00206 2.86548 R3 2.97271 0.00022 0.00232 -0.00061 0.00170 2.97441 R4 2.06257 0.00005 0.00100 -0.00038 0.00062 2.06319 R5 2.86234 -0.00020 0.00152 0.00004 0.00156 2.86390 R6 2.07466 0.00013 0.00067 -0.00022 0.00045 2.07511 R7 2.07213 0.00011 0.00000 -0.00027 -0.00027 2.07186 R8 2.64470 -0.00020 -0.00111 0.00036 -0.00075 2.64395 R9 2.65162 -0.00035 -0.00106 0.00066 -0.00041 2.65121 R10 2.63633 -0.00018 -0.00071 0.00060 -0.00011 2.63622 R11 2.05199 0.00039 0.00052 0.00019 0.00070 2.05270 R12 2.64444 -0.00015 -0.00064 0.00011 -0.00054 2.64390 R13 2.05549 0.00010 0.00027 -0.00009 0.00018 2.05567 R14 2.64521 0.00005 -0.00061 0.00047 -0.00014 2.64508 R15 2.58623 -0.00005 0.00002 0.00010 0.00011 2.58635 R16 2.63241 -0.00007 -0.00025 0.00002 -0.00023 2.63218 R17 2.05183 0.00009 0.00037 -0.00014 0.00023 2.05206 R18 2.05562 0.00018 0.00074 -0.00026 0.00047 2.05610 R19 1.83537 -0.00003 -0.00004 0.00002 -0.00003 1.83535 R20 2.01968 0.00028 0.00425 -0.00190 0.00235 2.02203 R21 1.93441 -0.00049 -0.00244 0.00117 -0.00127 1.93315 R22 1.93212 -0.00058 -0.00272 0.00126 -0.00145 1.93066 R23 2.40161 0.00039 0.00090 -0.00058 0.00031 2.40192 R24 2.34395 0.00060 0.00050 -0.00031 0.00018 2.34413 A1 1.92405 -0.00040 0.00877 -0.00145 0.00719 1.93125 A2 1.99623 -0.00002 0.01315 -0.00396 0.00912 2.00535 A3 1.92509 0.00000 -0.00653 0.00141 -0.00505 1.92004 A4 1.82078 0.00039 0.00298 -0.00084 0.00193 1.82271 A5 1.87626 0.00016 -0.00880 0.00231 -0.00647 1.86979 A6 1.91545 -0.00011 -0.01012 0.00277 -0.00732 1.90813 A7 2.00163 -0.00029 0.00068 -0.00057 0.00010 2.00174 A8 1.88004 0.00006 -0.00131 -0.00003 -0.00133 1.87871 A9 1.89876 0.00011 0.00443 0.00079 0.00521 1.90397 A10 1.89424 0.00007 -0.00575 0.00073 -0.00501 1.88923 A11 1.91938 0.00009 0.00258 -0.00062 0.00195 1.92132 A12 1.86462 -0.00002 -0.00090 -0.00029 -0.00119 1.86343 A13 2.12073 -0.00007 0.00260 0.00016 0.00276 2.12349 A14 2.10483 -0.00013 -0.00276 -0.00004 -0.00280 2.10203 A15 2.05733 0.00020 0.00005 -0.00012 -0.00006 2.05727 A16 2.11880 0.00000 0.00005 0.00006 0.00010 2.11891 A17 2.08510 0.00016 0.00008 0.00037 0.00045 2.08555 A18 2.07927 -0.00016 -0.00013 -0.00041 -0.00054 2.07873 A19 2.09138 -0.00011 -0.00002 -0.00005 -0.00007 2.09131 A20 2.09719 0.00004 0.00012 -0.00007 0.00004 2.09723 A21 2.09462 0.00007 -0.00009 0.00012 0.00003 2.09465 A22 2.08866 0.00007 0.00011 0.00000 0.00011 2.08876 A23 2.14351 -0.00005 -0.00042 0.00029 -0.00013 2.14337 A24 2.05101 -0.00002 0.00031 -0.00028 0.00002 2.05104 A25 2.08929 -0.00004 -0.00042 0.00013 -0.00028 2.08900 A26 2.08073 0.00007 0.00070 -0.00024 0.00047 2.08120 A27 2.11312 -0.00003 -0.00029 0.00009 -0.00020 2.11293 A28 2.12088 -0.00012 0.00022 -0.00002 0.00020 2.12109 A29 2.08863 -0.00008 -0.00125 0.00036 -0.00089 2.08774 A30 2.07365 0.00021 0.00103 -0.00034 0.00068 2.07434 A31 1.90646 -0.00001 -0.00069 0.00049 -0.00019 1.90626 A32 1.74096 -0.00031 -0.00525 0.00487 -0.00045 1.74052 A33 1.98738 0.00033 -0.00393 0.00030 -0.00364 1.98374 A34 1.98244 0.00001 0.00578 -0.00276 0.00300 1.98545 A35 1.93113 0.00003 -0.01098 0.00290 -0.00815 1.92298 A36 1.93134 0.00017 0.01688 -0.00486 0.01196 1.94330 A37 1.88759 -0.00022 -0.00208 -0.00025 -0.00231 1.88527 A38 1.98870 0.00023 0.00214 0.00013 0.00226 1.99096 A39 2.03996 -0.00022 0.00048 -0.00073 -0.00026 2.03970 A40 2.25450 -0.00002 -0.00257 0.00058 -0.00200 2.25251 D1 -2.91152 0.00008 0.09285 -0.01263 0.08027 -2.83125 D2 -0.80080 0.00003 0.08500 -0.01208 0.07298 -0.72782 D3 1.21434 0.00009 0.08555 -0.01203 0.07356 1.28790 D4 1.32676 -0.00013 0.07468 -0.00798 0.06666 1.39341 D5 -2.84570 -0.00019 0.06684 -0.00743 0.05936 -2.78634 D6 -0.83057 -0.00013 0.06738 -0.00738 0.05995 -0.77062 D7 -0.84218 0.00003 0.08341 -0.00981 0.07359 -0.76859 D8 1.26854 -0.00002 0.07556 -0.00926 0.06630 1.33484 D9 -2.99951 0.00003 0.07611 -0.00921 0.06688 -2.93262 D10 -2.08292 0.00001 -0.12370 0.02547 -0.09824 -2.18116 D11 -0.02595 0.00000 -0.14150 0.03188 -0.10959 -0.13554 D12 2.14515 -0.00002 -0.14276 0.02949 -0.11330 2.03185 D13 0.06801 0.00001 -0.10148 0.01942 -0.08206 -0.01405 D14 2.12498 0.00000 -0.11927 0.02584 -0.09342 2.03156 D15 -1.98711 -0.00002 -0.12054 0.02344 -0.09712 -2.08423 D16 2.10126 0.00014 -0.11550 0.02320 -0.09230 2.00896 D17 -2.12495 0.00014 -0.13329 0.02961 -0.10365 -2.22860 D18 0.04615 0.00012 -0.13455 0.02721 -0.10736 -0.06121 D19 2.00623 0.00005 0.12222 -0.02402 0.09824 2.10447 D20 -1.12954 -0.00020 0.10867 -0.02085 0.08786 -1.04168 D21 -0.09706 0.00028 0.10220 -0.01943 0.08275 -0.01431 D22 3.05035 0.00003 0.08865 -0.01626 0.07237 3.12272 D23 -2.10289 -0.00005 0.11540 -0.02291 0.09247 -2.01041 D24 1.04452 -0.00030 0.10185 -0.01973 0.08209 1.12662 D25 -1.80413 -0.00005 -0.03044 -0.01029 -0.04073 -1.84487 D26 1.36404 -0.00007 -0.02565 -0.01078 -0.03643 1.32761 D27 2.37616 0.00001 -0.02503 -0.01042 -0.03545 2.34071 D28 -0.73885 -0.00001 -0.02023 -0.01091 -0.03114 -0.77000 D29 0.34215 -0.00005 -0.02208 -0.01015 -0.03223 0.30992 D30 -2.77286 -0.00007 -0.01729 -0.01064 -0.02793 -2.80078 D31 -3.11726 0.00001 0.00395 0.00244 0.00640 -3.11086 D32 0.03111 -0.00009 0.00437 -0.00215 0.00222 0.03334 D33 -0.00156 0.00002 -0.00076 0.00292 0.00216 0.00060 D34 -3.13636 -0.00008 -0.00035 -0.00167 -0.00202 -3.13838 D35 3.12308 0.00000 -0.00343 -0.00165 -0.00507 3.11801 D36 -0.01162 -0.00001 -0.00355 -0.00093 -0.00448 -0.01610 D37 0.00713 -0.00001 0.00116 -0.00213 -0.00097 0.00616 D38 -3.12757 -0.00002 0.00103 -0.00141 -0.00038 -3.12795 D39 -0.00346 -0.00002 -0.00033 -0.00143 -0.00175 -0.00521 D40 3.13764 -0.00004 -0.00010 -0.00236 -0.00246 3.13518 D41 3.13137 0.00008 -0.00074 0.00315 0.00241 3.13378 D42 -0.01072 0.00006 -0.00051 0.00221 0.00170 -0.00901 D43 0.00304 0.00001 0.00105 -0.00095 0.00010 0.00315 D44 3.14070 -0.00002 0.00077 -0.00150 -0.00073 3.13997 D45 -3.13805 0.00003 0.00082 -0.00001 0.00081 -3.13724 D46 -0.00040 0.00000 0.00055 -0.00057 -0.00002 -0.00042 D47 0.00238 0.00000 -0.00067 0.00173 0.00105 0.00344 D48 3.13421 -0.00001 -0.00110 0.00079 -0.00031 3.13390 D49 -3.13548 0.00003 -0.00041 0.00225 0.00185 -3.13363 D50 -0.00365 0.00002 -0.00084 0.00131 0.00048 -0.00317 D51 0.00005 0.00002 0.00090 0.00007 0.00097 0.00101 D52 3.13778 -0.00002 0.00063 -0.00048 0.00015 3.13793 D53 -0.00761 0.00000 -0.00045 -0.00017 -0.00062 -0.00822 D54 3.12715 0.00001 -0.00033 -0.00088 -0.00121 3.12594 D55 -3.13925 0.00001 -0.00002 0.00079 0.00077 -3.13848 D56 -0.00449 0.00002 0.00010 0.00008 0.00018 -0.00431 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.242834 0.001800 NO RMS Displacement 0.069023 0.001200 NO Predicted change in Energy=-1.333523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024510 0.017708 -0.011809 2 6 0 0.003533 0.025072 1.532166 3 6 0 1.391678 0.013333 2.140189 4 6 0 1.922991 -1.135800 2.735777 5 6 0 3.187029 -1.130533 3.325931 6 6 0 3.951485 0.041240 3.322866 7 6 0 3.439363 1.201257 2.730165 8 6 0 2.172001 1.179199 2.152719 9 1 0 1.781319 2.092548 1.708881 10 1 0 4.035711 2.108721 2.738142 11 8 0 5.197026 0.115509 3.885247 12 1 0 5.430204 -0.749141 4.261123 13 1 0 3.577998 -2.034094 3.788600 14 1 0 1.342544 -2.053947 2.738362 15 1 0 -0.512118 0.933787 1.870055 16 1 0 -0.578186 -0.826009 1.905419 17 7 0 -1.380439 0.462921 -0.524207 18 1 0 -1.622651 -0.374035 -1.145310 19 1 0 -2.082367 0.570786 0.212097 20 1 0 -1.352190 1.330257 -1.063398 21 6 0 0.200386 -1.393354 -0.671938 22 8 0 -0.761593 -1.781370 -1.406504 23 8 0 1.270554 -1.966916 -0.417950 24 1 0 0.713623 0.721086 -0.402237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544248 0.000000 3 C 2.576180 1.515511 0.000000 4 C 3.559855 2.545707 1.399116 0.000000 5 C 4.772101 3.832448 2.436740 1.395027 0.000000 6 C 5.189330 4.335111 2.819950 2.417620 1.399091 7 C 4.573580 3.824074 2.439724 2.785902 2.419888 8 C 3.295285 2.533643 1.402962 2.400246 2.782367 9 H 3.244496 2.732437 2.158930 3.390696 3.870287 10 H 5.331038 4.696215 3.426239 3.871758 3.399783 11 O 6.516215 5.702416 4.187642 3.688680 2.430133 12 H 6.971364 6.123346 4.624870 3.844051 2.460057 13 H 5.624151 4.701964 3.418950 2.157410 1.087815 14 H 3.704596 2.751396 2.152643 1.086240 2.144773 15 H 2.149041 1.098102 2.131817 3.310955 4.479361 16 H 2.166606 1.096382 2.154060 2.653554 4.035769 17 N 1.516347 2.517093 3.871145 4.908772 6.182589 18 H 1.998084 3.157949 4.475571 5.311751 6.610393 19 H 2.142616 2.528115 4.012141 5.032324 6.352714 20 H 2.142745 3.206001 4.418831 5.589452 6.776887 21 C 1.573990 2.628452 3.362440 3.827038 4.997206 22 O 2.392728 3.533331 4.520682 4.978176 6.197672 23 O 2.404345 3.062077 3.237303 3.326021 4.288246 24 H 1.091794 2.174990 2.724813 3.841579 4.842052 6 7 8 9 10 6 C 0.000000 7 C 1.399715 0.000000 8 C 2.414695 1.392888 0.000000 9 H 3.394470 2.141619 1.088040 0.000000 10 H 2.150226 1.085903 2.163365 2.478290 0.000000 11 O 1.368635 2.366948 3.644704 4.506918 2.576315 12 H 1.921364 3.179832 4.333560 5.282376 3.525827 13 H 2.159493 3.406905 3.870166 4.958070 4.298358 14 H 3.396767 3.872088 3.388835 4.294854 4.957918 15 H 4.778184 4.052843 2.710096 2.574599 4.776693 16 H 4.824852 4.575010 3.412557 3.758174 5.531195 17 N 6.588413 5.862301 4.505420 4.199891 6.533472 18 H 7.155979 6.566950 5.262026 5.081088 7.298105 19 H 6.809160 6.101448 4.715488 4.414091 6.795368 20 H 7.002131 6.112834 4.773484 4.252705 6.639819 21 C 5.664562 5.366310 4.299300 4.507678 6.213123 22 O 6.921123 6.607278 5.480785 5.583840 7.438079 23 O 5.021332 4.965046 4.161608 4.611240 5.849600 24 H 4.982202 4.179972 2.977337 2.734539 4.777424 11 12 13 14 15 11 O 0.000000 12 H 0.971223 0.000000 13 H 2.692839 2.303269 0.000000 14 H 4.569345 4.553052 2.469949 0.000000 15 H 6.109411 6.622737 5.405385 3.622193 0.000000 16 H 6.177318 6.454146 4.720139 2.427103 1.761391 17 N 7.926350 8.411500 7.030041 4.938989 2.590017 18 H 8.488472 8.894548 7.358398 5.166952 3.469309 19 H 8.166326 8.635713 7.184463 5.000125 2.312202 20 H 8.298008 8.869909 7.692041 5.759149 3.077020 21 C 6.928998 7.218109 5.631626 3.656645 3.519230 22 O 8.191821 8.457295 6.773849 4.656351 4.262646 23 O 6.186371 6.378039 4.798320 3.158332 4.102068 24 H 6.232989 6.793720 5.775706 4.237890 2.590559 16 17 18 19 20 16 H 0.000000 17 N 2.864966 0.000000 18 H 3.256092 1.070014 0.000000 19 H 2.661003 1.022977 1.716560 0.000000 20 H 3.749992 1.021664 1.727561 1.654340 0.000000 21 C 2.751514 2.442660 2.141625 3.138523 3.159397 22 O 3.451838 2.489630 1.670399 3.145941 3.185709 23 O 3.180811 3.597660 3.381857 4.251937 4.262246 24 H 3.063912 2.113438 2.685074 2.866628 2.252955 21 22 23 24 21 C 0.000000 22 O 1.271042 0.000000 23 O 1.240461 2.267441 0.000000 24 H 2.192489 3.073613 2.745136 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007145 -0.562398 -0.231581 2 6 0 0.972404 -0.809702 0.887729 3 6 0 -0.457159 -0.472872 0.514003 4 6 0 -1.094497 0.671778 1.005026 5 6 0 -2.422252 0.957635 0.686509 6 6 0 -3.140062 0.091845 -0.145724 7 6 0 -2.520295 -1.057624 -0.649520 8 6 0 -1.196235 -1.330787 -0.314279 9 1 0 -0.732560 -2.235683 -0.701575 10 1 0 -3.086200 -1.728472 -1.288972 11 8 0 -4.444759 0.311775 -0.495809 12 1 0 -4.753025 1.133833 -0.080519 13 1 0 -2.899762 1.850396 1.084384 14 1 0 -0.545965 1.355804 1.646228 15 1 0 1.016744 -1.874454 1.152612 16 1 0 1.270038 -0.248773 1.781500 17 7 0 3.294012 -1.311622 0.054678 18 1 0 3.989729 -0.499953 0.008839 19 1 0 3.318950 -1.745902 0.980562 20 1 0 3.514686 -2.030045 -0.637397 21 6 0 2.455313 0.936985 -0.400227 22 8 0 3.702661 1.125850 -0.245307 23 8 0 1.567043 1.761077 -0.665917 24 1 0 1.623558 -0.934180 -1.183765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9266330 0.3860113 0.3503960 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.6998826520 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008683 0.002075 0.003304 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 271. Iteration 1 A*A^-1 deviation from orthogonality is 9.66D-15 for 1568 971. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-11 for 1305 1280. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -630.014849158 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000045332 -0.000157332 -0.000008983 2 6 -0.000106941 0.000118785 -0.000001401 3 6 -0.000002378 -0.000071428 -0.000355490 4 6 -0.000306108 0.000017834 -0.000192873 5 6 0.000123091 -0.000049041 0.000008952 6 6 0.000061029 -0.000130380 0.000073983 7 6 -0.000081306 0.000082408 -0.000037504 8 6 0.000112240 0.000105845 -0.000017528 9 1 -0.000031750 0.000014883 0.000011202 10 1 -0.000000932 -0.000000192 -0.000000546 11 8 -0.000037164 -0.000000190 -0.000044898 12 1 0.000013361 -0.000015610 -0.000006671 13 1 0.000012869 -0.000019390 -0.000053157 14 1 -0.000033234 -0.000121360 0.000020928 15 1 -0.000008413 0.000015214 0.000154397 16 1 0.000012481 -0.000018723 -0.000116156 17 7 0.000263536 -0.000663791 -0.000060804 18 1 0.000188780 0.000366866 0.000321689 19 1 -0.000050282 -0.000040162 0.000060714 20 1 -0.000077533 -0.000102110 -0.000319259 21 6 -0.000366184 -0.000000314 -0.000240127 22 8 -0.000179331 0.000576471 0.000280716 23 8 0.000573909 0.000040306 0.000571137 24 1 -0.000034407 0.000051412 -0.000048323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663791 RMS 0.000192676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086314 RMS 0.000256931 Search for a local minimum. Step number 36 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 25 28 27 29 30 32 35 36 DE= 8.38D-05 DEPred=-1.33D-04 R=-6.29D-01 Trust test=-6.29D-01 RLast= 4.31D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 0 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00000 0.00154 0.00218 0.00979 0.01839 Eigenvalues --- 0.02145 0.02436 0.02716 0.02740 0.02826 Eigenvalues --- 0.02832 0.02847 0.02853 0.03004 0.03337 Eigenvalues --- 0.04000 0.04477 0.04922 0.05462 0.05912 Eigenvalues --- 0.06792 0.07609 0.09699 0.10723 0.12894 Eigenvalues --- 0.15652 0.15703 0.15886 0.15956 0.16003 Eigenvalues --- 0.16053 0.16555 0.16849 0.19880 0.21710 Eigenvalues --- 0.22294 0.23103 0.23692 0.24034 0.24992 Eigenvalues --- 0.26549 0.27214 0.29827 0.31163 0.31316 Eigenvalues --- 0.31926 0.32037 0.32207 0.32907 0.33075 Eigenvalues --- 0.33269 0.33306 0.33708 0.40745 0.43784 Eigenvalues --- 0.49929 0.50416 0.52778 0.53197 0.53862 Eigenvalues --- 0.55408 0.56256 0.56452 0.57926 0.73084 Eigenvalues --- 0.94115 Eigenvalue 1 is 8.04D-09 Eigenvector: D11 D12 D17 D18 D14 1 0.27768 0.27606 0.27268 0.27106 0.24673 D19 D15 D10 D23 D16 1 -0.24647 0.24511 0.24391 -0.24391 0.23891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.28977972D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.02571 0.91971 3.45049 -9.80765 6.41174 Iteration 1 RMS(Cart)= 0.02849594 RMS(Int)= 0.00052551 Iteration 2 RMS(Cart)= 0.00060248 RMS(Int)= 0.00008318 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00008318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91821 -0.00054 -0.00315 0.00318 0.00004 2.91824 R2 2.86548 -0.00042 0.00082 0.00028 0.00110 2.86658 R3 2.97441 -0.00080 0.00130 -0.00085 0.00045 2.97486 R4 2.06319 0.00003 0.00099 -0.00085 0.00014 2.06333 R5 2.86390 -0.00040 0.00050 -0.00042 0.00008 2.86398 R6 2.07511 0.00006 0.00009 -0.00020 -0.00011 2.07500 R7 2.07186 -0.00003 -0.00008 -0.00007 -0.00015 2.07171 R8 2.64395 -0.00007 -0.00063 0.00065 0.00002 2.64397 R9 2.65121 0.00006 -0.00058 0.00065 0.00008 2.65129 R10 2.63622 0.00006 -0.00048 0.00041 -0.00007 2.63615 R11 2.05270 0.00012 -0.00041 0.00006 -0.00035 2.05235 R12 2.64390 0.00000 -0.00020 0.00022 0.00002 2.64392 R13 2.05567 0.00000 -0.00009 0.00009 0.00000 2.05567 R14 2.64508 0.00019 -0.00053 0.00044 -0.00008 2.64499 R15 2.58635 -0.00005 -0.00001 0.00001 0.00000 2.58635 R16 2.63218 -0.00001 -0.00019 0.00024 0.00005 2.63223 R17 2.05206 0.00000 0.00004 -0.00006 -0.00003 2.05203 R18 2.05610 0.00002 0.00025 -0.00027 -0.00003 2.05607 R19 1.83535 0.00001 0.00001 0.00001 0.00002 1.83536 R20 2.02203 -0.00051 0.00106 0.00188 0.00294 2.02497 R21 1.93315 0.00007 -0.00188 0.00138 -0.00050 1.93265 R22 1.93066 0.00008 -0.00202 0.00175 -0.00027 1.93039 R23 2.40192 -0.00020 0.00037 -0.00053 -0.00016 2.40177 R24 2.34413 0.00060 -0.00011 0.00003 -0.00008 2.34405 A1 1.93125 0.00054 0.00869 -0.00251 0.00586 1.93711 A2 2.00535 -0.00055 0.01128 -0.00758 0.00346 2.00881 A3 1.92004 0.00007 -0.00347 0.00087 -0.00236 1.91768 A4 1.82271 -0.00015 0.00230 -0.00020 0.00151 1.82423 A5 1.86979 -0.00005 -0.00963 0.00514 -0.00446 1.86533 A6 1.90813 0.00018 -0.00962 0.00512 -0.00445 1.90368 A7 2.00174 -0.00109 -0.00103 0.00179 0.00074 2.00248 A8 1.87871 0.00057 0.00013 -0.00117 -0.00104 1.87766 A9 1.90397 0.00007 0.00062 0.00095 0.00156 1.90553 A10 1.88923 0.00040 -0.00186 0.00029 -0.00157 1.88765 A11 1.92132 0.00025 0.00162 -0.00104 0.00055 1.92187 A12 1.86343 -0.00014 0.00062 -0.00103 -0.00040 1.86303 A13 2.12349 -0.00059 0.00133 -0.00016 0.00117 2.12466 A14 2.10203 0.00043 -0.00124 0.00045 -0.00080 2.10123 A15 2.05727 0.00017 -0.00009 -0.00031 -0.00040 2.05687 A16 2.11891 -0.00004 -0.00013 0.00029 0.00016 2.11907 A17 2.08555 0.00006 -0.00059 0.00027 -0.00032 2.08523 A18 2.07873 -0.00002 0.00070 -0.00055 0.00015 2.07888 A19 2.09131 -0.00004 0.00023 -0.00008 0.00015 2.09146 A20 2.09723 0.00001 0.00004 -0.00011 -0.00008 2.09715 A21 2.09465 0.00003 -0.00027 0.00020 -0.00007 2.09458 A22 2.08876 0.00004 -0.00006 -0.00013 -0.00019 2.08858 A23 2.14337 -0.00002 -0.00020 0.00011 -0.00009 2.14329 A24 2.05104 -0.00002 0.00026 0.00001 0.00028 2.05131 A25 2.08900 0.00001 -0.00034 0.00032 -0.00003 2.08898 A26 2.08120 0.00000 0.00039 -0.00040 -0.00001 2.08119 A27 2.11293 -0.00001 -0.00004 0.00007 0.00003 2.11296 A28 2.12109 -0.00013 0.00038 -0.00008 0.00030 2.12139 A29 2.08774 0.00005 -0.00062 0.00056 -0.00007 2.08767 A30 2.07434 0.00009 0.00024 -0.00048 -0.00024 2.07410 A31 1.90626 0.00001 -0.00052 0.00038 -0.00014 1.90612 A32 1.74052 -0.00020 -0.00560 0.00573 -0.00005 1.74046 A33 1.98374 -0.00001 -0.00532 0.00303 -0.00233 1.98141 A34 1.98545 0.00022 0.00678 -0.00527 0.00146 1.98691 A35 1.92298 0.00004 -0.01029 0.00574 -0.00475 1.91823 A36 1.94330 -0.00008 0.01490 -0.00771 0.00702 1.95032 A37 1.88527 0.00001 -0.00011 -0.00110 -0.00117 1.88410 A38 1.99096 -0.00060 -0.00048 0.00294 0.00243 1.99339 A39 2.03970 -0.00031 0.00151 -0.00268 -0.00120 2.03850 A40 2.25251 0.00091 -0.00097 -0.00023 -0.00124 2.25127 D1 -2.83125 -0.00051 0.05760 -0.02340 0.03434 -2.79691 D2 -0.72782 -0.00028 0.05466 -0.02273 0.03206 -0.69576 D3 1.28790 -0.00010 0.05579 -0.02408 0.03184 1.31974 D4 1.39341 -0.00032 0.04207 -0.01622 0.02572 1.41914 D5 -2.78634 -0.00009 0.03913 -0.01555 0.02345 -2.76290 D6 -0.77062 0.00009 0.04026 -0.01690 0.02322 -0.74740 D7 -0.76859 -0.00020 0.04903 -0.01807 0.03097 -0.73762 D8 1.33484 0.00003 0.04609 -0.01740 0.02869 1.36353 D9 -2.93262 0.00021 0.04722 -0.01875 0.02846 -2.90416 D10 -2.18116 0.00031 -0.10543 0.05854 -0.04693 -2.22809 D11 -0.13554 0.00024 -0.12336 0.06984 -0.05348 -0.18902 D12 2.03185 0.00043 -0.12221 0.06649 -0.05581 1.97604 D13 -0.01405 -0.00016 -0.08621 0.04782 -0.03840 -0.05245 D14 2.03156 -0.00023 -0.10413 0.05912 -0.04495 1.98662 D15 -2.08423 -0.00004 -0.10299 0.05577 -0.04728 -2.13151 D16 2.00896 -0.00005 -0.10047 0.05577 -0.04467 1.96429 D17 -2.22860 -0.00012 -0.11840 0.06708 -0.05122 -2.27983 D18 -0.06121 0.00007 -0.11725 0.06372 -0.05355 -0.11476 D19 2.10447 0.00011 0.10778 -0.06307 0.04480 2.14927 D20 -1.04168 0.00027 0.10094 -0.05800 0.04302 -0.99866 D21 -0.01431 -0.00013 0.08973 -0.05536 0.03434 0.02003 D22 3.12272 0.00003 0.08289 -0.05030 0.03257 -3.12790 D23 -2.01041 -0.00007 0.10413 -0.06342 0.04066 -1.96976 D24 1.12662 0.00009 0.09729 -0.05835 0.03888 1.16550 D25 -1.84487 0.00043 -0.00471 -0.00012 -0.00484 -1.84970 D26 1.32761 0.00034 -0.00443 0.00068 -0.00375 1.32386 D27 2.34071 0.00011 -0.00285 0.00001 -0.00285 2.33786 D28 -0.77000 0.00002 -0.00257 0.00081 -0.00176 -0.77176 D29 0.30992 -0.00009 -0.00343 0.00165 -0.00178 0.30814 D30 -2.80078 -0.00018 -0.00315 0.00245 -0.00069 -2.80148 D31 -3.11086 -0.00014 -0.00317 0.00597 0.00281 -3.10806 D32 0.03334 -0.00006 0.00308 -0.00031 0.00277 0.03611 D33 0.00060 -0.00004 -0.00346 0.00520 0.00174 0.00234 D34 -3.13838 0.00003 0.00279 -0.00108 0.00171 -3.13667 D35 3.11801 0.00007 0.00247 -0.00474 -0.00226 3.11575 D36 -0.01610 0.00008 0.00158 -0.00321 -0.00162 -0.01772 D37 0.00616 0.00000 0.00273 -0.00397 -0.00125 0.00491 D38 -3.12795 0.00001 0.00184 -0.00244 -0.00060 -3.12856 D39 -0.00521 0.00005 0.00134 -0.00230 -0.00097 -0.00618 D40 3.13518 0.00007 0.00286 -0.00397 -0.00111 3.13407 D41 3.13378 -0.00002 -0.00489 0.00395 -0.00093 3.13285 D42 -0.00901 -0.00001 -0.00336 0.00228 -0.00107 -0.01009 D43 0.00315 -0.00001 0.00162 -0.00197 -0.00035 0.00280 D44 3.13997 0.00000 0.00276 -0.00260 0.00016 3.14012 D45 -3.13724 -0.00003 0.00009 -0.00030 -0.00021 -3.13745 D46 -0.00042 -0.00001 0.00123 -0.00094 0.00029 -0.00013 D47 0.00344 -0.00003 -0.00233 0.00316 0.00083 0.00427 D48 3.13390 0.00000 -0.00084 0.00146 0.00062 3.13452 D49 -3.13363 -0.00005 -0.00341 0.00377 0.00035 -3.13328 D50 -0.00317 -0.00001 -0.00192 0.00207 0.00014 -0.00303 D51 0.00101 0.00000 0.00023 -0.00158 -0.00136 -0.00035 D52 3.13793 0.00002 0.00134 -0.00221 -0.00086 3.13706 D53 -0.00822 0.00004 0.00013 -0.00015 -0.00002 -0.00824 D54 3.12594 0.00003 0.00101 -0.00167 -0.00066 3.12529 D55 -3.13848 0.00001 -0.00139 0.00159 0.00019 -3.13828 D56 -0.00431 0.00000 -0.00051 0.00007 -0.00044 -0.00475 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.116438 0.001800 NO RMS Displacement 0.028453 0.001200 NO Predicted change in Energy=-7.359579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026458 0.001960 -0.008830 2 6 0 0.004916 0.007018 1.535111 3 6 0 1.394025 0.003907 2.141136 4 6 0 1.933311 -1.140071 2.739504 5 6 0 3.196916 -1.124620 3.330316 6 6 0 3.953710 0.052118 3.324262 7 6 0 3.434357 1.206743 2.727447 8 6 0 2.167227 1.174589 2.149898 9 1 0 1.770778 2.084140 1.703418 10 1 0 4.024851 2.118031 2.732506 11 8 0 5.198465 0.136005 3.887031 12 1 0 5.436397 -0.725788 4.266494 13 1 0 3.593508 -2.024174 3.795996 14 1 0 1.359329 -2.062049 2.743664 15 1 0 -0.514376 0.913043 1.874457 16 1 0 -0.571834 -0.846685 1.909854 17 7 0 -1.368428 0.483759 -0.526576 18 1 0 -1.608914 -0.325536 -1.186479 19 1 0 -2.082243 0.563269 0.201496 20 1 0 -1.323641 1.375792 -1.022329 21 6 0 0.170092 -1.410270 -0.676039 22 8 0 -0.775857 -1.756910 -1.450868 23 8 0 1.208938 -2.024493 -0.389386 24 1 0 0.728323 0.688449 -0.397697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544268 0.000000 3 C 2.576844 1.515552 0.000000 4 C 3.563463 2.546583 1.399128 0.000000 5 C 4.775899 3.833044 2.436829 1.394989 0.000000 6 C 5.191700 4.335444 2.820302 2.417699 1.399102 7 C 4.573396 3.823882 2.439986 2.785825 2.419728 8 C 3.293542 2.533136 1.403002 2.400001 2.782087 9 H 3.239958 2.731490 2.158914 3.390491 3.869988 10 H 5.329708 4.695744 3.426439 3.871669 3.399653 11 O 6.518859 5.702729 4.188003 3.688688 2.430084 12 H 6.975012 6.123598 4.624973 3.843819 2.459832 13 H 5.629038 4.702694 3.418977 2.157328 1.087815 14 H 3.709010 2.752466 2.152305 1.086055 2.144681 15 H 2.148233 1.098044 2.130643 3.309797 4.477196 16 H 2.167713 1.096303 2.154437 2.655211 4.037132 17 N 1.516930 2.522679 3.870154 4.919917 6.189092 18 H 1.999570 3.181524 4.494351 5.350156 6.643491 19 H 2.141391 2.538538 4.019891 5.046536 6.364589 20 H 2.144127 3.190471 4.390363 5.575724 6.755221 21 C 1.574228 2.631572 3.381476 3.853295 5.029327 22 O 2.394722 3.554872 4.550972 5.027852 6.248394 23 O 2.403650 3.046374 3.248416 3.331198 4.312541 24 H 1.091870 2.173342 2.712458 3.825900 4.824857 6 7 8 9 10 6 C 0.000000 7 C 1.399670 0.000000 8 C 2.414662 1.392915 0.000000 9 H 3.394325 2.141484 1.088025 0.000000 10 H 2.150170 1.085889 2.163396 2.478107 0.000000 11 O 1.368635 2.367107 3.644817 4.506932 2.576573 12 H 1.921276 3.179860 4.333461 5.282217 3.526031 13 H 2.159460 3.406751 3.869884 4.957769 4.298248 14 H 3.396705 3.871821 3.388374 4.294448 4.957640 15 H 4.775659 4.050474 2.708371 2.573452 4.774184 16 H 4.825862 4.575433 3.412569 3.757683 5.531348 17 N 6.583344 5.846205 4.487942 4.169977 6.509987 18 H 7.171624 6.565156 5.257474 5.057703 7.284832 19 H 6.815106 6.101423 4.714656 4.406200 6.791163 20 H 6.963864 6.060358 4.721194 4.184123 6.576935 21 C 5.697082 5.393319 4.319255 4.520500 6.239091 22 O 6.960118 6.630795 5.497358 5.584670 7.454031 23 O 5.063326 5.010791 4.195284 4.645036 5.902210 24 H 4.965986 4.166266 2.965977 2.729351 4.765394 11 12 13 14 15 11 O 0.000000 12 H 0.971232 0.000000 13 H 2.692684 2.302915 0.000000 14 H 4.569211 4.552701 2.469897 0.000000 15 H 6.106620 6.619616 5.403172 3.621804 0.000000 16 H 6.178290 6.455014 4.721661 2.429350 1.761021 17 N 7.919909 8.410837 7.042383 4.961478 2.584308 18 H 8.502584 8.918045 7.401055 5.222257 3.478710 19 H 8.171563 8.643832 7.199267 5.019894 2.319342 20 H 8.256922 8.836652 7.678176 5.761925 3.043093 21 C 6.963987 7.254730 5.665311 3.678786 3.517287 22 O 8.232182 8.505500 6.833180 4.716590 4.272564 23 O 6.234727 6.421469 4.817012 3.136883 4.089488 24 H 6.216612 6.776482 5.758009 4.222742 2.599505 16 17 18 19 20 16 H 0.000000 17 N 2.888051 0.000000 18 H 3.306722 1.071570 0.000000 19 H 2.681006 1.022713 1.714785 0.000000 20 H 3.755305 1.021519 1.732871 1.653305 0.000000 21 C 2.748623 2.444735 2.145242 3.120567 3.180142 22 O 3.487777 2.495205 1.677116 3.133716 3.208977 23 O 3.137656 3.599022 3.385572 4.228182 4.286783 24 H 3.061345 2.110657 2.667024 2.876453 2.252369 21 22 23 24 21 C 0.000000 22 O 1.270960 0.000000 23 O 1.240419 2.266661 0.000000 24 H 2.189456 3.058023 2.755197 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.002284 -0.557903 -0.217983 2 6 0 0.964432 -0.782936 0.903171 3 6 0 -0.464628 -0.455080 0.519510 4 6 0 -1.107296 0.695435 0.989462 5 6 0 -2.435617 0.970556 0.664092 6 6 0 -3.148654 0.088326 -0.154893 7 6 0 -2.523210 -1.066500 -0.638909 8 6 0 -1.198781 -1.328902 -0.296499 9 1 0 -0.731035 -2.238345 -0.667883 10 1 0 -3.085082 -1.749845 -1.268588 11 8 0 -4.453580 0.297475 -0.510682 12 1 0 -4.765900 1.124502 -0.108472 13 1 0 -2.917395 1.867762 1.046522 14 1 0 -0.562332 1.392419 1.619337 15 1 0 1.007819 -1.842640 1.187504 16 1 0 1.259098 -0.206258 1.787759 17 7 0 3.275299 -1.336042 0.055894 18 1 0 3.993857 -0.546862 -0.039670 19 1 0 3.316759 -1.732568 0.997696 20 1 0 3.450065 -2.089803 -0.611040 21 6 0 2.480554 0.931309 -0.396025 22 8 0 3.737475 1.090669 -0.295560 23 8 0 1.601833 1.778077 -0.618449 24 1 0 1.606726 -0.921661 -1.168453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9299650 0.3839200 0.3482097 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 767.9932507451 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004824 0.000668 0.001500 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10990188. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 678. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 1787 218. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-11 for 1393 1365. Error on total polarization charges = 0.00593 SCF Done: E(RB3LYP) = -630.014776576 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000203588 -0.000187737 -0.000252952 2 6 -0.000653355 0.000210889 -0.000125950 3 6 0.000131005 -0.000124418 -0.000544068 4 6 -0.000475396 0.000010582 -0.000227784 5 6 0.000189839 -0.000030743 0.000014506 6 6 0.000042469 -0.000200395 0.000063321 7 6 -0.000077330 0.000084437 -0.000052354 8 6 0.000143623 0.000150094 0.000034899 9 1 -0.000050154 0.000039575 0.000002733 10 1 -0.000002980 0.000012961 -0.000002277 11 8 -0.000052550 0.000015388 -0.000045243 12 1 0.000018258 -0.000015623 -0.000010051 13 1 0.000018420 -0.000021868 -0.000079034 14 1 -0.000084098 -0.000194916 0.000015762 15 1 -0.000025629 -0.000018641 0.000272579 16 1 0.000059991 0.000013110 -0.000191277 17 7 0.000473478 -0.002091453 -0.000743389 18 1 0.000463822 0.001239502 0.001068879 19 1 -0.000241753 -0.000242047 0.000304810 20 1 -0.000064483 -0.000028137 -0.000543878 21 6 -0.000546739 -0.000164830 -0.000102159 22 8 -0.000404500 0.001469483 0.000426860 23 8 0.000927820 -0.000008913 0.000881002 24 1 0.000006653 0.000083700 -0.000164934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091453 RMS 0.000450690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001851624 RMS 0.000473701 Search for a local minimum. Step number 37 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 20 21 23 24 25 28 27 29 30 36 37 DE= 7.26D-05 DEPred=-7.36D-05 R=-9.86D-01 Trust test=-9.86D-01 RLast= 1.96D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 0 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00000 0.00121 0.00286 0.00987 0.01773 Eigenvalues --- 0.02173 0.02500 0.02702 0.02739 0.02827 Eigenvalues --- 0.02836 0.02846 0.02847 0.03010 0.03675 Eigenvalues --- 0.04159 0.04885 0.04959 0.05492 0.05745 Eigenvalues --- 0.06798 0.07465 0.09741 0.10911 0.12854 Eigenvalues --- 0.15614 0.15636 0.15872 0.15956 0.16003 Eigenvalues --- 0.16063 0.16382 0.17011 0.19805 0.21808 Eigenvalues --- 0.22549 0.23330 0.23768 0.24802 0.25410 Eigenvalues --- 0.26664 0.27277 0.30041 0.31202 0.31816 Eigenvalues --- 0.31882 0.32085 0.32722 0.32879 0.33255 Eigenvalues --- 0.33286 0.33520 0.34486 0.43142 0.46190 Eigenvalues --- 0.49932 0.50438 0.52773 0.53195 0.53947 Eigenvalues --- 0.55734 0.56332 0.56453 0.69422 0.87025 Eigenvalues --- 0.94220 Eigenvalue 1 is 9.10D-10 Eigenvector: D12 D11 D18 D17 D15 1 0.28194 0.27538 0.27360 0.26704 0.24450 D10 D19 D14 D16 D20 1 0.24260 -0.23972 0.23794 0.23426 -0.22684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.47146581D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.00002 0.00000 0.15007 0.00049 0.84943 Iteration 1 RMS(Cart)= 0.17374041 RMS(Int)= 0.14183798 Iteration 2 RMS(Cart)= 0.13345436 RMS(Int)= 0.06737379 Iteration 3 RMS(Cart)= 0.07042210 RMS(Int)= 0.00909281 Iteration 4 RMS(Cart)= 0.01225007 RMS(Int)= 0.00049321 Iteration 5 RMS(Cart)= 0.00018321 RMS(Int)= 0.00045655 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00045655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91824 -0.00090 -0.00057 0.00165 0.00108 2.91932 R2 2.86658 -0.00094 -0.00329 -0.00497 -0.00826 2.85832 R3 2.97486 -0.00167 -0.00206 -0.00278 -0.00483 2.97002 R4 2.06333 0.00011 -0.00114 -0.00185 -0.00299 2.06034 R5 2.86398 -0.00051 -0.00151 -0.00275 -0.00426 2.85972 R6 2.07500 0.00008 0.00031 0.00101 0.00131 2.07632 R7 2.07171 -0.00011 0.00051 0.00194 0.00245 2.07416 R8 2.64397 -0.00012 -0.00011 -0.00030 -0.00041 2.64356 R9 2.65129 0.00009 -0.00004 -0.00056 -0.00060 2.65069 R10 2.63615 0.00012 0.00030 -0.00026 0.00004 2.63619 R11 2.05235 0.00021 0.00068 0.00224 0.00293 2.05527 R12 2.64392 0.00001 0.00006 -0.00051 -0.00045 2.64347 R13 2.05567 -0.00001 -0.00002 0.00003 0.00001 2.05568 R14 2.64499 0.00022 0.00066 0.00028 0.00094 2.64593 R15 2.58635 -0.00005 -0.00015 -0.00044 -0.00059 2.58575 R16 2.63223 -0.00004 0.00007 -0.00096 -0.00089 2.63134 R17 2.05203 0.00001 -0.00005 0.00018 0.00013 2.05216 R18 2.05607 0.00005 -0.00006 -0.00002 -0.00007 2.05600 R19 1.83536 0.00001 -0.00003 -0.00006 -0.00009 1.83528 R20 2.02497 -0.00170 -0.00383 -0.01156 -0.01539 2.00959 R21 1.93265 0.00037 0.00105 0.00106 0.00211 1.93476 R22 1.93039 0.00023 0.00120 0.00069 0.00189 1.93228 R23 2.40177 -0.00036 0.00097 0.00069 0.00166 2.40342 R24 2.34405 0.00099 0.00029 -0.00011 0.00018 2.34423 A1 1.93711 0.00071 -0.01592 -0.04108 -0.05834 1.87876 A2 2.00881 -0.00048 -0.01878 -0.02629 -0.04673 1.96208 A3 1.91768 0.00003 0.00729 0.01327 0.02189 1.93957 A4 1.82423 -0.00066 -0.00435 -0.00372 -0.01135 1.81288 A5 1.86533 0.00012 0.01617 0.03211 0.04852 1.91385 A6 1.90368 0.00030 0.01722 0.02972 0.04704 1.95072 A7 2.00248 -0.00185 -0.00428 0.00068 -0.00369 1.99879 A8 1.87766 0.00093 0.00400 0.00009 0.00405 1.88171 A9 1.90553 0.00020 -0.00659 -0.01025 -0.01692 1.88860 A10 1.88765 0.00063 0.00735 0.01235 0.01968 1.90733 A11 1.92187 0.00045 -0.00176 -0.00428 -0.00616 1.91571 A12 1.86303 -0.00025 0.00198 0.00197 0.00396 1.86700 A13 2.12466 -0.00080 -0.00416 -0.00857 -0.01274 2.11192 A14 2.10123 0.00054 0.00332 0.00716 0.01048 2.11172 A15 2.05687 0.00026 0.00097 0.00154 0.00249 2.05935 A16 2.11907 -0.00011 0.00006 -0.00007 -0.00003 2.11904 A17 2.08523 0.00009 0.00111 0.00181 0.00292 2.08815 A18 2.07888 0.00002 -0.00117 -0.00173 -0.00289 2.07599 A19 2.09146 -0.00005 -0.00077 -0.00102 -0.00181 2.08965 A20 2.09715 0.00001 0.00017 0.00042 0.00060 2.09775 A21 2.09458 0.00004 0.00061 0.00059 0.00121 2.09578 A22 2.08858 0.00007 0.00053 0.00049 0.00101 2.08959 A23 2.14329 0.00000 0.00019 0.00032 0.00051 2.14380 A24 2.05131 -0.00007 -0.00072 -0.00082 -0.00154 2.04978 A25 2.08898 0.00000 0.00020 0.00089 0.00108 2.09006 A26 2.08119 0.00001 -0.00021 -0.00071 -0.00092 2.08028 A27 2.11296 -0.00001 0.00002 -0.00016 -0.00014 2.11282 A28 2.12139 -0.00018 -0.00098 -0.00181 -0.00280 2.11859 A29 2.08767 0.00006 -0.00003 0.00148 0.00146 2.08913 A30 2.07410 0.00011 0.00101 0.00035 0.00137 2.07547 A31 1.90612 0.00002 0.00036 0.00061 0.00097 1.90709 A32 1.74046 -0.00025 -0.00208 -0.00062 -0.00359 1.73687 A33 1.98141 -0.00015 0.01108 0.02033 0.03113 2.01254 A34 1.98691 0.00033 -0.00807 -0.01465 -0.02297 1.96394 A35 1.91823 0.00003 0.02089 0.03618 0.05624 1.97447 A36 1.95032 -0.00013 -0.02479 -0.04657 -0.07231 1.87801 A37 1.88410 0.00013 0.00240 0.00497 0.00746 1.89156 A38 1.99339 -0.00185 -0.00638 -0.00935 -0.01590 1.97749 A39 2.03850 0.00001 0.00269 0.00281 0.00533 2.04383 A40 2.25127 0.00184 0.00367 0.00667 0.01017 2.26144 D1 -2.79691 -0.00090 -0.12558 -0.25655 -0.38133 3.10495 D2 -0.69576 -0.00060 -0.11608 -0.24034 -0.35564 -1.05140 D3 1.31974 -0.00030 -0.11503 -0.24327 -0.35756 0.96217 D4 1.41914 -0.00023 -0.09626 -0.20315 -0.30017 1.11897 D5 -2.76290 0.00006 -0.08676 -0.18694 -0.27448 -3.03738 D6 -0.74740 0.00037 -0.08571 -0.18987 -0.27640 -1.02380 D7 -0.73762 -0.00029 -0.11092 -0.23380 -0.34467 -1.08229 D8 1.36353 0.00000 -0.10142 -0.21759 -0.31899 1.04454 D9 -2.90416 0.00031 -0.10037 -0.22052 -0.32090 3.05812 D10 -2.22809 0.00042 0.20300 0.38675 0.58937 -1.63873 D11 -0.18902 0.00025 0.23096 0.43697 0.66775 0.47873 D12 1.97604 0.00058 0.23672 0.44853 0.68451 2.66055 D13 -0.05245 -0.00018 0.16880 0.32850 0.49749 0.44504 D14 1.98662 -0.00035 0.19676 0.37872 0.57588 2.56249 D15 -2.13151 -0.00002 0.20251 0.39027 0.59263 -1.53887 D16 1.96429 -0.00010 0.19342 0.37427 0.56802 2.53231 D17 -2.27983 -0.00027 0.22138 0.42448 0.64641 -1.63342 D18 -0.11476 0.00006 0.22714 0.43604 0.66316 0.54840 D19 2.14927 0.00015 -0.18915 -0.39364 -0.58257 1.56670 D20 -0.99866 0.00024 -0.17426 -0.37394 -0.54798 -1.54665 D21 0.02003 0.00002 -0.15563 -0.32367 -0.47931 -0.45928 D22 -3.12790 0.00011 -0.14074 -0.30397 -0.44472 2.71056 D23 -1.96976 0.00008 -0.17971 -0.37159 -0.55150 -2.52126 D24 1.16550 0.00017 -0.16482 -0.35189 -0.51692 0.64858 D25 -1.84970 0.00061 0.02916 -0.01271 0.01645 -1.83325 D26 1.32386 0.00046 0.02371 -0.01755 0.00618 1.33004 D27 2.33786 0.00016 0.02151 -0.02219 -0.00071 2.33715 D28 -0.77176 0.00001 0.01606 -0.02703 -0.01098 -0.78274 D29 0.30814 -0.00015 0.01590 -0.02925 -0.01335 0.29480 D30 -2.80148 -0.00030 0.01045 -0.03409 -0.02362 -2.82510 D31 -3.10806 -0.00024 -0.00942 -0.01459 -0.02397 -3.13203 D32 0.03611 -0.00011 -0.01005 -0.01822 -0.02823 0.00788 D33 0.00234 -0.00008 -0.00406 -0.00977 -0.01384 -0.01150 D34 -3.13667 0.00004 -0.00469 -0.01339 -0.01811 3.12841 D35 3.11575 0.00015 0.00703 0.01241 0.01949 3.13524 D36 -0.01772 0.00013 0.00557 0.00809 0.01370 -0.00402 D37 0.00491 0.00003 0.00186 0.00794 0.00979 0.01470 D38 -3.12856 0.00000 0.00040 0.00362 0.00401 -3.12455 D39 -0.00618 0.00007 0.00295 0.00428 0.00723 0.00105 D40 3.13407 0.00011 0.00328 0.00452 0.00779 -3.14132 D41 3.13285 -0.00005 0.00357 0.00790 0.01147 -3.13886 D42 -0.01009 -0.00002 0.00390 0.00813 0.01203 0.00194 D43 0.00280 0.00000 0.00046 0.00333 0.00378 0.00658 D44 3.14012 0.00002 -0.00039 0.00105 0.00066 3.14078 D45 -3.13745 -0.00004 0.00013 0.00309 0.00322 -3.13423 D46 -0.00013 -0.00002 -0.00071 0.00082 0.00010 -0.00003 D47 0.00427 -0.00005 -0.00261 -0.00511 -0.00771 -0.00345 D48 3.13452 0.00000 -0.00130 -0.00313 -0.00443 3.13009 D49 -3.13328 -0.00007 -0.00180 -0.00295 -0.00477 -3.13805 D50 -0.00303 -0.00002 -0.00050 -0.00098 -0.00148 -0.00451 D51 -0.00035 0.00001 0.00350 0.00668 0.01018 0.00983 D52 3.13706 0.00003 0.00267 0.00446 0.00713 -3.13899 D53 -0.00824 0.00004 0.00143 -0.00062 0.00083 -0.00741 D54 3.12529 0.00006 0.00288 0.00367 0.00657 3.13186 D55 -3.13828 -0.00002 0.00011 -0.00263 -0.00252 -3.14080 D56 -0.00475 0.00001 0.00155 0.00166 0.00323 -0.00153 Item Value Threshold Converged? Maximum Force 0.001852 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 1.492596 0.001800 NO RMS Displacement 0.342581 0.001200 NO Predicted change in Energy=-6.667367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029217 0.197758 -0.035221 2 6 0 -0.016565 0.195378 1.509564 3 6 0 1.361824 0.096194 2.126226 4 6 0 1.809083 -1.097295 2.702849 5 6 0 3.073660 -1.194978 3.283671 6 6 0 3.919390 -0.080789 3.295782 7 6 0 3.486576 1.125501 2.731865 8 6 0 2.219578 1.205543 2.159845 9 1 0 1.893596 2.152061 1.733754 10 1 0 4.146016 1.987984 2.755623 11 8 0 5.170821 -0.105319 3.848610 12 1 0 5.348741 -0.993178 4.199689 13 1 0 3.401402 -2.133085 3.726274 14 1 0 1.160983 -1.970705 2.702766 15 1 0 -0.501134 1.120456 1.851110 16 1 0 -0.639220 -0.639339 1.856370 17 7 0 -1.473446 0.248543 -0.481822 18 1 0 -1.656658 -0.791945 -0.603057 19 1 0 -2.119004 0.696781 0.174353 20 1 0 -1.585172 0.690871 -1.396921 21 6 0 0.505321 -1.150327 -0.641092 22 8 0 -0.407396 -2.017300 -0.822408 23 8 0 1.726533 -1.234645 -0.842116 24 1 0 0.507680 1.060063 -0.431326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544839 0.000000 3 C 2.572385 1.513297 0.000000 4 C 3.543097 2.535335 1.398910 0.000000 5 C 4.752116 3.824923 2.436634 1.395009 0.000000 6 C 5.173458 4.331118 2.817858 2.416246 1.398865 7 C 4.569275 3.825068 2.437384 2.784895 2.420664 8 C 3.300155 2.538431 1.402686 2.401337 2.784770 9 H 3.262788 2.743645 2.159492 3.391843 3.872656 10 H 5.331631 4.700338 3.424432 3.870786 3.400005 11 O 6.497415 5.698292 4.185173 3.687555 2.429938 12 H 6.948037 6.118492 4.624011 3.844547 2.460854 13 H 5.599180 4.692338 3.419021 2.157716 1.087821 14 H 3.689902 2.739026 2.155181 1.087603 2.144187 15 H 2.152283 1.098740 2.143693 3.313757 4.493620 16 H 2.156606 1.097600 2.148955 2.630673 4.016392 17 N 1.512558 2.467985 3.855371 4.767432 6.077736 18 H 1.987590 2.850944 4.165215 4.799335 6.135552 19 H 2.158739 2.540560 4.035676 5.004186 6.341165 20 H 2.125649 3.339715 4.631522 5.614857 6.867976 21 C 1.571669 2.590098 3.153643 3.589505 4.690642 22 O 2.381001 3.238331 4.036266 4.264578 5.445535 23 O 2.405310 3.257876 3.273408 3.548585 4.340327 24 H 1.090288 2.188508 2.863509 4.021305 5.046848 6 7 8 9 10 6 C 0.000000 7 C 1.400167 0.000000 8 C 2.415443 1.392443 0.000000 9 H 3.395496 2.141877 1.087986 0.000000 10 H 2.150106 1.085957 2.162944 2.478817 0.000000 11 O 1.368321 2.366162 3.644191 4.506505 2.574251 12 H 1.921599 3.179774 4.334397 5.283122 3.524088 13 H 2.159988 3.408003 3.872575 4.960452 4.298816 14 H 3.395918 3.872431 3.391745 4.298012 4.958269 15 H 4.803239 4.083820 2.739495 2.610118 4.813185 16 H 4.812983 4.572017 3.415906 3.771221 5.532627 17 N 6.592529 5.974836 4.640332 4.457481 6.714541 18 H 6.840979 6.422707 5.162247 5.170316 7.258083 19 H 6.841794 6.176342 4.798366 4.544286 6.897872 20 H 7.274416 6.554266 5.233698 4.902860 7.195321 21 C 5.319657 5.044215 4.041540 4.298019 5.885688 22 O 6.279382 6.137839 5.116790 5.404822 7.041176 23 O 4.823090 4.630483 3.899920 4.258262 5.402125 24 H 5.180023 4.345559 3.109007 2.792991 4.924954 11 12 13 14 15 11 O 0.000000 12 H 0.971186 0.000000 13 H 2.694001 2.305567 0.000000 14 H 4.568526 4.553422 2.468484 0.000000 15 H 6.137069 6.648632 5.415861 3.611541 0.000000 16 H 6.165288 6.439877 4.696216 2.393669 1.765212 17 N 7.938776 8.366639 6.866175 4.691149 2.673611 18 H 8.179442 8.496027 6.791592 4.500782 3.318953 19 H 8.202749 8.650231 7.148368 4.926121 2.368231 20 H 8.590283 9.068473 7.686857 5.606495 3.450998 21 C 6.558685 6.849566 5.331695 3.504896 3.518590 22 O 7.522672 7.707359 5.933873 3.858606 4.123348 23 O 5.928019 6.212768 4.947985 3.664399 4.214554 24 H 6.435904 7.006994 5.987942 4.408502 2.496170 16 17 18 19 20 16 H 0.000000 17 N 2.636553 0.000000 18 H 2.665943 1.063428 0.000000 19 H 2.608478 1.023830 1.741964 0.000000 20 H 3.639806 1.022518 1.683471 1.659492 0.000000 21 C 2.794351 2.428523 2.191812 3.311170 2.886426 22 O 3.021320 2.527154 1.763595 3.359966 3.008557 23 O 3.637719 3.545353 3.420397 4.421738 3.870764 24 H 3.071953 2.141489 2.853732 2.719980 2.334246 21 22 23 24 21 C 0.000000 22 O 1.271837 0.000000 23 O 1.240515 2.273013 0.000000 24 H 2.220323 3.234265 2.630596 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.076577 -0.604189 -0.338237 2 6 0 1.062785 -1.018550 0.751285 3 6 0 -0.367800 -0.618060 0.463009 4 6 0 -0.966700 0.451072 1.137712 5 6 0 -2.288332 0.820386 0.886819 6 6 0 -3.039368 0.111805 -0.056940 7 6 0 -2.460832 -0.967247 -0.736210 8 6 0 -1.141425 -1.323976 -0.470111 9 1 0 -0.708403 -2.170381 -0.999077 10 1 0 -3.055148 -1.518012 -1.459224 11 8 0 -4.339825 0.418550 -0.351930 12 1 0 -4.618026 1.181261 0.181060 13 1 0 -2.734215 1.655358 1.422883 14 1 0 -0.395289 1.009134 1.875910 15 1 0 1.118233 -2.110047 0.864381 16 1 0 1.385785 -0.580861 1.704607 17 7 0 3.450800 -1.030502 0.128237 18 1 0 3.766406 -0.127818 0.593462 19 1 0 3.468235 -1.835972 0.760013 20 1 0 4.088105 -1.216838 -0.649365 21 6 0 2.195452 0.956178 -0.484079 22 8 0 3.083562 1.465786 0.270327 23 8 0 1.413628 1.511440 -1.271044 24 1 0 1.847660 -1.083029 -1.290622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8133075 0.4104423 0.3810727 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 775.5249129984 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.34D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999216 -0.034599 -0.005723 -0.018354 Ang= -4.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 9.09D-15 for 1364 573. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 9.99D-14 for 1788 1782. Error on total polarization charges = 0.00575 SCF Done: E(RB3LYP) = -630.014351491 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000272282 -0.001884006 0.001944833 2 6 -0.000393292 0.001121634 0.000103817 3 6 -0.000726840 0.000001469 -0.000018968 4 6 -0.000009022 -0.000627212 -0.000299826 5 6 0.000563676 0.000069585 0.000055527 6 6 0.000207471 -0.000201324 0.000292739 7 6 -0.000195044 0.000205029 -0.000075910 8 6 0.000440991 0.000255186 -0.000251179 9 1 -0.000007335 -0.000108035 0.000067633 10 1 -0.000036947 -0.000041415 -0.000015726 11 8 -0.000102148 0.000066781 -0.000121107 12 1 -0.000002042 -0.000123405 0.000073731 13 1 -0.000074582 0.000130202 0.000038010 14 1 0.000144909 0.000199471 -0.000153922 15 1 -0.000083941 -0.000128562 0.000209348 16 1 0.000699978 0.000094849 -0.000435826 17 7 0.001334598 -0.003624690 -0.001963080 18 1 -0.000987757 0.002703307 0.000495259 19 1 0.000242991 -0.000886963 0.000180791 20 1 -0.000052923 0.001329654 -0.000149960 21 6 -0.001068012 -0.001103410 0.000507814 22 8 0.000379707 0.002789084 0.000128198 23 8 0.000848094 0.000013348 0.000331186 24 1 -0.000850245 -0.000250576 -0.000943381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003624690 RMS 0.000871730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529587 RMS 0.000625353 Search for a local minimum. Step number 38 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 DE= 4.25D-04 DEPred=-6.67D-04 R=-6.38D-01 Trust test=-6.38D-01 RLast= 2.45D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 1 0 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00016 0.00071 0.00151 0.00945 0.01675 Eigenvalues --- 0.02167 0.02449 0.02555 0.02726 0.02744 Eigenvalues --- 0.02834 0.02836 0.02846 0.02865 0.03027 Eigenvalues --- 0.03881 0.04311 0.04945 0.05343 0.05668 Eigenvalues --- 0.06388 0.06905 0.09677 0.10948 0.12507 Eigenvalues --- 0.14009 0.15643 0.15889 0.15922 0.15990 Eigenvalues --- 0.16023 0.16100 0.16995 0.19504 0.21718 Eigenvalues --- 0.22518 0.23237 0.23401 0.23850 0.24769 Eigenvalues --- 0.25483 0.27136 0.28462 0.30174 0.31291 Eigenvalues --- 0.31861 0.32040 0.32086 0.32861 0.33225 Eigenvalues --- 0.33280 0.33500 0.33660 0.43135 0.45090 Eigenvalues --- 0.49927 0.50442 0.52763 0.53195 0.53913 Eigenvalues --- 0.55633 0.56331 0.56450 0.68605 0.78440 Eigenvalues --- 0.93966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.06718535D-04. DidBck=T Rises=T En-DIIS coefs: 0.45129 0.54871 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.26247671 RMS(Int)= 0.40510697 Iteration 2 RMS(Cart)= 0.19828245 RMS(Int)= 0.31273158 Iteration 3 RMS(Cart)= 0.16798676 RMS(Int)= 0.22720648 Iteration 4 RMS(Cart)= 0.13671286 RMS(Int)= 0.14601283 Iteration 5 RMS(Cart)= 0.13532596 RMS(Int)= 0.07161994 Iteration 6 RMS(Cart)= 0.06659758 RMS(Int)= 0.01561700 Iteration 7 RMS(Cart)= 0.01555328 RMS(Int)= 0.00347157 Iteration 8 RMS(Cart)= 0.00041459 RMS(Int)= 0.00344560 Iteration 9 RMS(Cart)= 0.00000129 RMS(Int)= 0.00344560 Iteration 10 RMS(Cart)= 0.00000001 RMS(Int)= 0.00344560 Iteration 1 RMS(Cart)= 0.25036346 RMS(Int)= 0.36387602 Iteration 2 RMS(Cart)= 0.19405550 RMS(Int)= 0.27345904 Iteration 3 RMS(Cart)= 0.14607079 RMS(Int)= 0.18983864 Iteration 4 RMS(Cart)= 0.13697210 RMS(Int)= 0.11031538 Iteration 5 RMS(Cart)= 0.11285657 RMS(Int)= 0.04417402 Iteration 6 RMS(Cart)= 0.04568862 RMS(Int)= 0.00430856 Iteration 7 RMS(Cart)= 0.00333148 RMS(Int)= 0.00281148 Iteration 8 RMS(Cart)= 0.00001761 RMS(Int)= 0.00281145 Iteration 9 RMS(Cart)= 0.00000016 RMS(Int)= 0.00281145 ITry= 2 IFail=0 DXMaxC= 3.52D+00 DCOld= 3.71D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.23835626 RMS(Int)= 0.32317216 Iteration 2 RMS(Cart)= 0.18592068 RMS(Int)= 0.23514554 Iteration 3 RMS(Cart)= 0.13660086 RMS(Int)= 0.15306686 Iteration 4 RMS(Cart)= 0.13570216 RMS(Int)= 0.07710049 Iteration 5 RMS(Cart)= 0.06599601 RMS(Int)= 0.01972300 Iteration 6 RMS(Cart)= 0.02011868 RMS(Int)= 0.00233954 Iteration 7 RMS(Cart)= 0.00066229 RMS(Int)= 0.00224256 Iteration 8 RMS(Cart)= 0.00000174 RMS(Int)= 0.00224256 Iteration 9 RMS(Cart)= 0.00000001 RMS(Int)= 0.00224256 ITry= 3 IFail=0 DXMaxC= 3.30D+00 DCOld= 3.52D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22650691 RMS(Int)= 0.28320851 Iteration 2 RMS(Cart)= 0.16960381 RMS(Int)= 0.19772645 Iteration 3 RMS(Cart)= 0.13755407 RMS(Int)= 0.11745999 Iteration 4 RMS(Cart)= 0.10686458 RMS(Int)= 0.04914521 Iteration 5 RMS(Cart)= 0.05055426 RMS(Int)= 0.00436841 Iteration 6 RMS(Cart)= 0.00416145 RMS(Int)= 0.00173946 Iteration 7 RMS(Cart)= 0.00002428 RMS(Int)= 0.00173935 Iteration 8 RMS(Cart)= 0.00000012 RMS(Int)= 0.00173935 ITry= 4 IFail=0 DXMaxC= 3.04D+00 DCOld= 3.30D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21547447 RMS(Int)= 0.24433016 Iteration 2 RMS(Cart)= 0.14575864 RMS(Int)= 0.16126611 Iteration 3 RMS(Cart)= 0.13735135 RMS(Int)= 0.08428788 Iteration 4 RMS(Cart)= 0.06857070 RMS(Int)= 0.02419049 Iteration 5 RMS(Cart)= 0.02474990 RMS(Int)= 0.00162749 Iteration 6 RMS(Cart)= 0.00098486 RMS(Int)= 0.00130222 Iteration 7 RMS(Cart)= 0.00000209 RMS(Int)= 0.00130222 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130222 ITry= 5 IFail=0 DXMaxC= 2.75D+00 DCOld= 3.04D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91932 -0.00057 -0.00059 -0.07949 -0.04829 2.87104 R2 2.85832 -0.00010 0.00453 -0.01828 -0.00644 2.85188 R3 2.97002 -0.00178 0.00265 -0.01475 -0.00620 2.96383 R4 2.06034 -0.00028 0.00164 0.00163 0.00262 2.06297 R5 2.85972 0.00005 0.00234 -0.05696 -0.03184 2.82788 R6 2.07632 0.00000 -0.00072 -0.01691 -0.01087 2.06545 R7 2.07416 -0.00061 -0.00134 0.00179 -0.00027 2.07389 R8 2.64356 0.00037 0.00023 0.01737 0.01084 2.65439 R9 2.65069 0.00037 0.00033 0.00051 0.00076 2.65145 R10 2.63619 0.00048 -0.00002 0.00047 0.00033 2.63651 R11 2.05527 -0.00025 -0.00161 -0.00976 -0.00746 2.04781 R12 2.64347 -0.00012 0.00025 0.01583 0.00962 2.65309 R13 2.05568 -0.00012 -0.00001 0.00166 0.00099 2.05668 R14 2.64593 0.00021 -0.00052 0.01074 0.00574 2.65167 R15 2.58575 -0.00011 0.00033 0.00229 0.00170 2.58745 R16 2.63134 -0.00005 0.00049 0.01344 0.00848 2.63982 R17 2.05216 -0.00005 -0.00007 -0.00424 -0.00262 2.04955 R18 2.05600 -0.00012 0.00004 -0.00391 -0.00231 2.05369 R19 1.83528 0.00014 0.00005 0.00053 0.00036 1.83564 R20 2.00959 -0.00253 0.00844 0.06345 0.04651 2.05610 R21 1.93476 -0.00042 -0.00116 -0.01348 -0.00925 1.92551 R22 1.93228 0.00071 -0.00104 0.02045 0.01123 1.94351 R23 2.40342 -0.00219 -0.00091 -0.01320 -0.00883 2.39460 R24 2.34423 0.00077 -0.00010 0.00564 0.00328 2.34752 A1 1.87876 0.00161 0.03201 0.09400 0.08884 1.96760 A2 1.96208 -0.00057 0.02564 -0.09759 -0.03172 1.93036 A3 1.93957 -0.00015 -0.01201 0.12197 0.06100 2.00057 A4 1.81288 -0.00041 0.00623 -0.02156 -0.00483 1.80805 A5 1.91385 -0.00094 -0.02663 -0.06349 -0.06875 1.84511 A6 1.95072 0.00047 -0.02581 -0.03921 -0.05045 1.90027 A7 1.99879 -0.00171 0.00203 -0.08301 -0.04995 1.94883 A8 1.88171 0.00090 -0.00222 0.06611 0.03835 1.92006 A9 1.88860 0.00012 0.00929 -0.12628 -0.06959 1.81901 A10 1.90733 0.00031 -0.01080 0.13481 0.07045 1.97778 A11 1.91571 0.00059 0.00338 -0.04324 -0.02785 1.88786 A12 1.86700 -0.00011 -0.00217 0.06137 0.03568 1.90267 A13 2.11192 0.00055 0.00699 -0.05704 -0.02857 2.08336 A14 2.11172 -0.00030 -0.00575 0.04547 0.02003 2.13174 A15 2.05935 -0.00024 -0.00136 0.01450 0.00670 2.06605 A16 2.11904 -0.00004 0.00002 -0.00413 -0.00243 2.11661 A17 2.08815 -0.00006 -0.00160 0.00183 -0.00119 2.08697 A18 2.07599 0.00010 0.00158 0.00243 0.00239 2.07839 A19 2.08965 0.00012 0.00099 -0.00375 -0.00112 2.08853 A20 2.09775 -0.00006 -0.00033 0.00348 0.00167 2.09942 A21 2.09578 -0.00006 -0.00066 0.00028 -0.00058 2.09520 A22 2.08959 -0.00008 -0.00056 0.00256 0.00082 2.09041 A23 2.14380 -0.00004 -0.00028 -0.00711 -0.00454 2.13925 A24 2.04978 0.00011 0.00084 0.00474 0.00369 2.05347 A25 2.09006 0.00009 -0.00059 0.00463 0.00210 2.09216 A26 2.08028 -0.00003 0.00050 -0.00543 -0.00275 2.07753 A27 2.11282 -0.00006 0.00007 0.00098 0.00067 2.11349 A28 2.11859 0.00015 0.00154 -0.01319 -0.00617 2.11241 A29 2.08913 -0.00011 -0.00080 0.00347 0.00107 2.09020 A30 2.07547 -0.00004 -0.00075 0.00966 0.00485 2.08031 A31 1.90709 -0.00002 -0.00053 0.00356 0.00161 1.90869 A32 1.73687 0.00203 0.00197 -0.01228 -0.00945 1.72742 A33 2.01254 -0.00065 -0.01708 -0.08471 -0.06901 1.94353 A34 1.96394 -0.00023 0.01260 0.12453 0.08645 2.05040 A35 1.97447 -0.00108 -0.03086 -0.15479 -0.12906 1.84541 A36 1.87801 -0.00010 0.03968 0.06944 0.07823 1.95624 A37 1.89156 0.00012 -0.00409 0.05804 0.03135 1.92290 A38 1.97749 -0.00235 0.00872 0.02631 0.02385 2.00134 A39 2.04383 0.00092 -0.00292 -0.04303 -0.02940 2.01443 A40 2.26144 0.00144 -0.00558 0.01247 0.00124 2.26268 D1 3.10495 0.00024 0.20924 -0.84860 -0.30063 2.80431 D2 -1.05140 0.00017 0.19515 -0.68187 -0.21576 -1.26717 D3 0.96217 0.00056 0.19620 -0.64050 -0.19176 0.77042 D4 1.11897 0.00009 0.16471 -0.82653 -0.32968 0.78929 D5 -3.03738 0.00002 0.15061 -0.65980 -0.24481 3.00100 D6 -1.02380 0.00041 0.15167 -0.61843 -0.22080 -1.24460 D7 -1.08229 0.00003 0.18913 -0.79488 -0.28460 -1.36689 D8 1.04454 -0.00005 0.17503 -0.62814 -0.19973 0.84481 D9 3.05812 0.00034 0.17608 -0.58677 -0.17573 2.88239 D10 -1.63873 0.00026 -0.32339 -0.70971 -0.75110 -2.38983 D11 0.47873 -0.00003 -0.36640 -0.94566 -0.93321 -0.45449 D12 2.66055 -0.00061 -0.37560 -0.82800 -0.87452 1.78602 D13 0.44504 0.00015 -0.27298 -0.78901 -0.74758 -0.30254 D14 2.56249 -0.00014 -0.31599 -1.02496 -0.92969 1.63280 D15 -1.53887 -0.00072 -0.32519 -0.90730 -0.87101 -2.40988 D16 2.53231 0.00001 -0.31168 -0.87759 -0.83739 1.69493 D17 -1.63342 -0.00028 -0.35469 -1.11354 -1.01950 -2.65292 D18 0.54840 -0.00086 -0.36389 -0.99588 -0.96081 -0.41241 D19 1.56670 0.00113 0.31966 0.67975 0.72651 2.29320 D20 -1.54665 0.00086 0.30069 0.82133 0.79243 -0.75422 D21 -0.45928 -0.00026 0.26300 0.62766 0.63989 0.18062 D22 2.71056 -0.00054 0.24402 0.76924 0.70582 -2.86680 D23 -2.52126 0.00086 0.30262 0.73483 0.74430 -1.77697 D24 0.64858 0.00058 0.28364 0.87640 0.81022 1.45880 D25 -1.83325 0.00051 -0.00903 1.25647 0.74398 -1.08926 D26 1.33004 0.00031 -0.00339 1.09420 0.65257 1.98261 D27 2.33715 0.00029 0.00039 1.12744 0.67685 3.01400 D28 -0.78274 0.00008 0.00603 0.96516 0.58544 -0.19730 D29 0.29480 -0.00009 0.00732 0.99975 0.60757 0.90237 D30 -2.82510 -0.00030 0.01296 0.83747 0.51616 -2.30894 D31 -3.13203 -0.00006 0.01315 -0.12682 -0.06183 3.08933 D32 0.00788 -0.00005 0.01549 -0.03803 -0.00650 0.00138 D33 -0.01150 0.00015 0.00760 0.03113 0.02632 0.01482 D34 3.12841 0.00015 0.00993 0.11992 0.08165 -3.07313 D35 3.13524 0.00006 -0.01069 0.10276 0.05223 -3.09572 D36 -0.00402 0.00012 -0.00752 0.13508 0.07453 0.07052 D37 0.01470 -0.00015 -0.00537 -0.05387 -0.03788 -0.02318 D38 -3.12455 -0.00009 -0.00220 -0.02155 -0.01558 -3.14013 D39 0.00105 -0.00005 -0.00397 0.00446 -0.00104 0.00002 D40 -3.14132 -0.00008 -0.00427 0.02134 0.00855 -3.13278 D41 -3.13886 -0.00005 -0.00630 -0.08372 -0.05610 3.08822 D42 0.00194 -0.00008 -0.00660 -0.06685 -0.04651 -0.04457 D43 0.00658 -0.00005 -0.00207 -0.01884 -0.01349 -0.00691 D44 3.14078 0.00000 -0.00036 0.01037 0.00570 -3.13671 D45 -3.13423 -0.00002 -0.00177 -0.03570 -0.02305 3.12590 D46 -0.00003 0.00003 -0.00005 -0.00648 -0.00387 -0.00389 D47 -0.00345 0.00004 0.00423 -0.00328 0.00214 -0.00131 D48 3.13009 0.00006 0.00243 0.02148 0.01540 -3.13770 D49 -3.13805 -0.00001 0.00261 -0.03089 -0.01608 3.12906 D50 -0.00451 0.00001 0.00081 -0.00613 -0.00282 -0.00733 D51 0.00983 -0.00005 -0.00558 -0.05743 -0.04003 -0.03019 D52 -3.13899 0.00000 -0.00391 -0.02885 -0.02124 3.12296 D53 -0.00741 0.00006 -0.00045 0.04058 0.02408 0.01667 D54 3.13186 0.00000 -0.00360 0.00850 0.00190 3.13375 D55 -3.14080 0.00004 0.00138 0.01537 0.01056 -3.13024 D56 -0.00153 -0.00002 -0.00177 -0.01670 -0.01163 -0.01315 Item Value Threshold Converged? Maximum Force 0.002530 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 2.746293 0.001800 NO RMS Displacement 0.503557 0.001200 NO Predicted change in Energy=-3.043112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038394 0.122867 0.015661 2 6 0 0.012607 0.671897 1.431358 3 6 0 1.338149 0.414258 2.076273 4 6 0 1.758210 -0.910197 2.282174 5 6 0 3.012029 -1.196572 2.822973 6 6 0 3.875478 -0.145422 3.170296 7 6 0 3.474276 1.183164 2.963226 8 6 0 2.219587 1.453140 2.411604 9 1 0 1.917137 2.486314 2.262831 10 1 0 4.152222 1.985780 3.232475 11 8 0 5.120185 -0.358264 3.699599 12 1 0 5.265594 -1.312689 3.806865 13 1 0 3.324442 -2.228971 2.968052 14 1 0 1.119389 -1.728388 1.971086 15 1 0 -0.271871 1.727212 1.433735 16 1 0 -0.748731 0.095113 1.971819 17 7 0 -1.449010 -0.057978 -0.489310 18 1 0 -1.336100 -1.030676 -0.963593 19 1 0 -2.102945 -0.199521 0.279173 20 1 0 -1.814407 0.649507 -1.140223 21 6 0 0.560310 -1.325820 -0.036331 22 8 0 -0.157652 -2.173214 -0.646380 23 8 0 1.607095 -1.493707 0.611160 24 1 0 0.465790 0.740393 -0.730135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519286 0.000000 3 C 2.495175 1.496448 0.000000 4 C 3.071171 2.504804 1.404645 0.000000 5 C 4.350517 3.797934 2.440125 1.395183 0.000000 6 C 5.034093 4.314359 2.819249 2.420013 1.403956 7 C 4.706508 3.819839 2.437404 2.791213 2.428268 8 C 3.550865 2.538107 1.403088 2.411427 2.796098 9 H 3.802599 2.758749 2.159501 3.400282 3.882808 10 H 5.601749 4.701779 3.424250 3.875699 3.405157 11 O 6.357187 5.682738 4.187574 3.690068 2.432192 12 H 6.675803 6.097171 4.626243 3.845572 2.461724 13 H 5.055336 4.663123 3.424513 2.159322 1.088346 14 H 2.931091 2.697711 2.156352 1.083653 2.142575 15 H 2.153919 1.092988 2.174596 3.434677 4.611128 16 H 2.081322 1.097458 2.113725 2.718772 4.066477 17 N 1.509152 2.521509 3.817523 4.323617 5.671727 18 H 1.993400 3.233196 4.298864 4.486009 5.768174 19 H 2.106121 2.561730 3.930321 4.407448 5.798965 20 H 2.183492 3.154601 4.509966 5.187396 6.512251 21 C 1.568389 2.538693 2.845347 2.642570 3.768720 22 O 2.392596 3.527130 4.042929 3.720507 4.799700 23 O 2.382345 2.811576 2.420582 1.776403 2.637090 24 H 1.091674 2.209552 2.956907 3.669987 4.781186 6 7 8 9 10 6 C 0.000000 7 C 1.403204 0.000000 8 C 2.423425 1.396931 0.000000 9 H 3.403619 2.147890 1.086765 0.000000 10 H 2.149994 1.084573 2.166243 2.487237 0.000000 11 O 1.369219 2.372186 3.654256 4.518345 2.578701 12 H 1.923579 3.185880 4.344505 5.294208 3.528374 13 H 2.164652 3.415427 3.884363 4.971092 4.303402 14 H 3.397044 3.873883 3.395086 4.299445 4.958248 15 H 4.870617 4.082762 2.690485 2.460771 4.782773 16 H 4.783044 4.472195 3.293716 3.592963 5.402149 17 N 6.461466 6.139966 4.915016 5.037723 7.028686 18 H 6.710683 6.592474 5.495836 5.776036 7.538413 19 H 6.641014 6.342031 5.095374 5.225866 7.254285 20 H 7.182428 6.715151 5.434557 5.373924 7.517098 21 C 4.760896 4.876837 4.058103 4.653976 5.878232 22 O 5.911438 6.122535 5.305938 5.871922 7.135668 23 O 3.675950 4.022961 3.507228 4.320267 5.045373 24 H 5.255854 4.784135 3.668015 3.756660 5.553651 11 12 13 14 15 11 O 0.000000 12 H 0.971379 0.000000 13 H 2.694328 2.304616 0.000000 14 H 4.568519 4.553450 2.471190 0.000000 15 H 6.209479 6.748057 5.562282 3.763711 0.000000 16 H 6.134734 6.443711 4.794224 2.610561 1.783446 17 N 7.796888 8.069532 6.281115 3.929440 2.875876 18 H 7.992567 8.149796 6.214048 3.889546 3.806011 19 H 7.993631 8.244946 6.387900 3.947587 2.897956 20 H 8.516340 8.857218 7.181318 4.893035 3.188436 21 C 5.973760 6.075363 4.181199 2.122347 3.489216 22 O 7.073694 7.069901 5.019183 2.946156 4.421906 23 O 4.813469 4.861061 3.007462 1.463670 3.818568 24 H 6.518665 6.916476 5.537653 3.717347 2.490039 16 17 18 19 20 16 H 0.000000 17 N 2.563393 0.000000 18 H 3.198288 1.088042 0.000000 19 H 2.187637 1.018937 1.680279 0.000000 20 H 3.335839 1.028463 1.755845 1.678924 0.000000 21 C 2.786630 2.418674 2.131501 2.908784 3.280210 22 O 3.514207 2.483245 1.671753 2.921691 3.310057 23 O 3.150501 3.551357 3.369962 3.943290 4.400839 24 H 3.031832 2.088505 2.537321 2.915569 2.318563 21 22 23 24 21 C 0.000000 22 O 1.267165 0.000000 23 O 1.242252 2.271007 0.000000 24 H 2.181635 2.980739 2.844794 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.104827 -0.585820 -0.403909 2 6 0 1.145498 -1.341082 0.500247 3 6 0 -0.259333 -0.847990 0.349692 4 6 0 -0.561664 0.482780 0.682374 5 6 0 -1.843709 1.001769 0.499213 6 6 0 -2.855848 0.183581 -0.027318 7 6 0 -2.568154 -1.145714 -0.372556 8 6 0 -1.276985 -1.647527 -0.192321 9 1 0 -1.068191 -2.680801 -0.456533 10 1 0 -3.358131 -1.766049 -0.781725 11 8 0 -4.132270 0.632595 -0.236826 12 1 0 -4.201301 1.555696 0.057618 13 1 0 -2.058213 2.037695 0.754831 14 1 0 0.224561 1.135965 1.042241 15 1 0 1.246213 -2.417076 0.336800 16 1 0 1.485715 -1.100233 1.515460 17 7 0 3.542868 -0.712504 0.036010 18 1 0 3.853041 0.321765 -0.097839 19 1 0 3.610260 -0.893924 1.036398 20 1 0 4.142439 -1.366411 -0.484236 21 6 0 1.831916 0.956971 -0.332069 22 8 0 2.864587 1.668906 -0.151942 23 8 0 0.634877 1.288311 -0.354456 24 1 0 2.086699 -0.899411 -1.449416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046676 0.4785420 0.4049055 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 806.8199609056 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.17D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999569 0.018476 -0.021226 -0.008308 Ang= 3.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10178892. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 780. Iteration 1 A*A^-1 deviation from orthogonality is 5.62D-15 for 1630 1297. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 656. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-10 for 1221 1198. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 656. Iteration 2 A*A^-1 deviation from orthogonality is 6.33D-15 for 1212 387. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 486. Iteration 2 A^-1*A deviation from orthogonality is 7.35D-16 for 1669 516. Error on total polarization charges = 0.00657 SCF Done: E(RB3LYP) = -629.901329344 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0082 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001036585 -0.007618888 -0.014604625 2 6 -0.005812200 -0.002855786 0.003228868 3 6 0.010392158 0.030452417 0.020731499 4 6 -0.003214997 0.009179071 0.056258350 5 6 0.009289444 0.005802229 0.011440645 6 6 -0.008109254 0.000567388 -0.008201414 7 6 0.007941703 0.000453370 0.003400818 8 6 -0.007591081 -0.011032308 -0.000453964 9 1 -0.000292003 0.001207207 -0.001410364 10 1 0.000651607 0.001114656 0.000545215 11 8 0.002922114 0.000188560 0.002424641 12 1 -0.001095525 0.000308943 -0.000644621 13 1 -0.000592015 -0.000364715 0.001312999 14 1 -0.013232420 -0.004976387 0.074980360 15 1 0.000577188 0.000929558 0.002873236 16 1 -0.004594266 0.004250371 0.004749265 17 7 0.002076751 -0.014006181 -0.012135736 18 1 -0.002784289 0.010695543 0.005439745 19 1 -0.004925491 0.004009794 0.001850862 20 1 0.003775015 -0.001546581 0.006147591 21 6 -0.024306286 0.010128158 -0.024695852 22 8 0.005958061 -0.002675747 0.002246755 23 8 0.029399362 -0.037318932 -0.138951320 24 1 0.002529841 0.003108259 0.003467047 ------------------------------------------------------------------- Cartesian Forces: Max 0.138951320 RMS 0.022093960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.426147235 RMS 0.071834963 Search for a local minimum. Step number 39 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 31 32 34 35 39 33 DE= 1.14D-01 DEPred=-3.04D-03 R=-3.73D+01 Trust test=-3.73D+01 RLast= 2.73D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 1 0 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 ITU= -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90304. Iteration 1 RMS(Cart)= 0.22446518 RMS(Int)= 0.12749650 Iteration 2 RMS(Cart)= 0.18303080 RMS(Int)= 0.03988902 Iteration 3 RMS(Cart)= 0.11696999 RMS(Int)= 0.00312656 Iteration 4 RMS(Cart)= 0.00571363 RMS(Int)= 0.00010084 Iteration 5 RMS(Cart)= 0.00001218 RMS(Int)= 0.00010072 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87104 0.17187 0.04192 0.00000 0.04192 2.91296 R2 2.85188 0.00140 0.01028 0.00000 0.01028 2.86216 R3 2.96383 0.03716 0.00812 0.00000 0.00812 2.97195 R4 2.06297 0.00056 -0.00076 0.00000 -0.00076 2.06221 R5 2.82788 0.06086 0.03125 0.00000 0.03125 2.85913 R6 2.06545 0.00076 0.00901 0.00000 0.00901 2.07446 R7 2.07389 0.00329 -0.00149 0.00000 -0.00149 2.07240 R8 2.65439 0.01950 -0.00965 0.00000 -0.00967 2.64473 R9 2.65145 0.00066 -0.00024 0.00000 -0.00025 2.65120 R10 2.63651 0.01110 -0.00005 0.00000 -0.00005 2.63646 R11 2.04781 -0.00997 0.00488 0.00000 0.00488 2.05269 R12 2.65309 -0.01052 -0.00830 0.00000 -0.00829 2.64480 R13 2.05668 0.00035 -0.00090 0.00000 -0.00090 2.05578 R14 2.65167 -0.01367 -0.00537 0.00000 -0.00535 2.64632 R15 2.58745 0.00227 -0.00114 0.00000 -0.00114 2.58631 R16 2.63982 0.00124 -0.00681 0.00000 -0.00681 2.63301 R17 2.04955 0.00137 0.00223 0.00000 0.00223 2.05177 R18 2.05369 0.00142 0.00216 0.00000 0.00216 2.05585 R19 1.83564 -0.00054 -0.00028 0.00000 -0.00028 1.83536 R20 2.05610 -0.01222 -0.03134 0.00000 -0.03134 2.02477 R21 1.92551 0.00400 0.00728 0.00000 0.00728 1.93279 R22 1.94351 -0.00629 -0.01085 0.00000 -0.01085 1.93266 R23 2.39460 -0.00267 0.00753 0.00000 0.00753 2.40213 R24 2.34752 -0.04261 -0.00280 0.00000 -0.00280 2.34471 A1 1.96760 -0.12933 -0.04237 0.00000 -0.04228 1.92532 A2 1.93036 0.27429 0.05290 0.00000 0.05282 1.98318 A3 2.00057 -0.03608 -0.06829 0.00000 -0.06827 1.93230 A4 1.80805 -0.09655 0.01054 0.00000 0.01049 1.81853 A5 1.84511 0.06546 0.03370 0.00000 0.03394 1.87905 A6 1.90027 -0.09493 0.01950 0.00000 0.01947 1.91974 A7 1.94883 0.42615 0.04404 0.00000 0.04433 1.99316 A8 1.92006 -0.20964 -0.03441 0.00000 -0.03450 1.88556 A9 1.81901 -0.02721 0.07220 0.00000 0.07254 1.89155 A10 1.97778 -0.11729 -0.07464 0.00000 -0.07467 1.90311 A11 1.88786 -0.11790 0.02924 0.00000 0.02979 1.91765 A12 1.90267 0.04874 -0.03395 0.00000 -0.03406 1.86861 A13 2.08336 0.11487 0.03351 0.00000 0.03365 2.11701 A14 2.13174 -0.08609 -0.02460 0.00000 -0.02446 2.10729 A15 2.06605 -0.02635 -0.00733 0.00000 -0.00728 2.05877 A16 2.11661 0.00208 0.00233 0.00000 0.00232 2.11892 A17 2.08697 0.01743 -0.00037 0.00000 -0.00031 2.08666 A18 2.07839 -0.01801 -0.00086 0.00000 -0.00080 2.07759 A19 2.08853 0.00756 0.00183 0.00000 0.00182 2.09035 A20 2.09942 -0.00403 -0.00188 0.00000 -0.00187 2.09755 A21 2.09520 -0.00347 0.00007 0.00000 0.00008 2.09528 A22 2.09041 -0.00191 -0.00110 0.00000 -0.00108 2.08932 A23 2.13925 0.00096 0.00380 0.00000 0.00380 2.14306 A24 2.05347 0.00105 -0.00266 0.00000 -0.00267 2.05080 A25 2.09216 -0.00367 -0.00271 0.00000 -0.00270 2.08946 A26 2.07753 0.00202 0.00316 0.00000 0.00316 2.08069 A27 2.11349 0.00167 -0.00049 0.00000 -0.00049 2.11300 A28 2.11241 0.02275 0.00714 0.00000 0.00712 2.11953 A29 2.09020 -0.01159 -0.00246 0.00000 -0.00244 2.08776 A30 2.08031 -0.01100 -0.00446 0.00000 -0.00444 2.07587 A31 1.90869 -0.00217 -0.00199 0.00000 -0.00199 1.90670 A32 1.72742 0.00350 0.00948 0.00000 0.00968 1.73711 A33 1.94353 0.00342 0.04502 0.00000 0.04512 1.98865 A34 2.05040 -0.00575 -0.06520 0.00000 -0.06515 1.98525 A35 1.84541 -0.00015 0.08590 0.00000 0.08617 1.93158 A36 1.95624 0.00112 -0.02865 0.00000 -0.02853 1.92771 A37 1.92290 -0.00115 -0.03305 0.00000 -0.03305 1.88986 A38 2.00134 -0.04605 -0.01321 0.00000 -0.01309 1.98825 A39 2.01443 0.11698 0.02436 0.00000 0.02448 2.03890 A40 2.26268 -0.06168 -0.00692 0.00000 -0.00681 2.25588 D1 2.80431 0.00668 0.50068 0.00000 0.50067 -2.97820 D2 -1.26717 0.01186 0.40941 0.00000 0.40950 -0.85767 D3 0.77042 -0.04404 0.39064 0.00000 0.39092 1.16133 D4 0.78929 0.03035 0.48122 0.00000 0.48111 1.27041 D5 3.00100 0.03552 0.38995 0.00000 0.38994 -2.89224 D6 -1.24460 -0.02038 0.37118 0.00000 0.37136 -0.87324 D7 -1.36689 -0.03495 0.46707 0.00000 0.46680 -0.90009 D8 0.84481 -0.02978 0.37580 0.00000 0.37564 1.22045 D9 2.88239 -0.08567 0.35703 0.00000 0.35705 -3.04374 D10 -2.38983 -0.09512 0.33860 0.00000 0.33868 -2.05115 D11 -0.45449 -0.09253 0.45913 0.00000 0.45909 0.00461 D12 1.78602 -0.09611 0.39615 0.00000 0.39623 2.18225 D13 -0.30254 0.10771 0.38598 0.00000 0.38606 0.08352 D14 1.63280 0.11031 0.50651 0.00000 0.50647 2.13927 D15 -2.40988 0.10673 0.44353 0.00000 0.44360 -1.96627 D16 1.69493 -0.01245 0.42692 0.00000 0.42689 2.12181 D17 -2.65292 -0.00985 0.54745 0.00000 0.54730 -2.10562 D18 -0.41241 -0.01343 0.48447 0.00000 0.48443 0.07202 D19 2.29320 -0.04747 -0.30815 0.00000 -0.30813 1.98507 D20 -0.75422 -0.13534 -0.38503 0.00000 -0.38501 -1.13923 D21 0.18062 0.02250 -0.29171 0.00000 -0.29166 -0.11105 D22 -2.86680 -0.06537 -0.36859 0.00000 -0.36854 3.04784 D23 -1.77697 0.03168 -0.34382 0.00000 -0.34389 -2.12086 D24 1.45880 -0.05618 -0.42071 0.00000 -0.42077 1.03803 D25 -1.08926 -0.14615 -0.66299 0.00000 -0.66292 -1.75218 D26 1.98261 -0.10549 -0.57609 0.00000 -0.57606 1.40656 D27 3.01400 -0.11471 -0.59383 0.00000 -0.59383 2.42018 D28 -0.19730 -0.07404 -0.50694 0.00000 -0.50697 -0.70427 D29 0.90237 -0.01853 -0.52513 0.00000 -0.52516 0.37721 D30 -2.30894 0.02213 -0.43824 0.00000 -0.43830 -2.74723 D31 3.08933 0.01601 0.06894 0.00000 0.06881 -3.12505 D32 0.00138 -0.01617 0.02149 0.00000 0.02138 0.02276 D33 0.01482 -0.02044 -0.01496 0.00000 -0.01497 -0.00014 D34 -3.07313 -0.05262 -0.06241 0.00000 -0.06239 -3.13552 D35 -3.09572 -0.01955 -0.05846 0.00000 -0.05863 3.12884 D36 0.07052 -0.02729 -0.07473 0.00000 -0.07487 -0.00435 D37 -0.02318 0.02618 0.02699 0.00000 0.02701 0.00384 D38 -3.14013 0.01844 0.01072 0.00000 0.01077 -3.12935 D39 0.00002 0.00176 -0.00290 0.00000 -0.00292 -0.00291 D40 -3.13278 -0.00516 -0.01184 0.00000 -0.01184 3.13857 D41 3.08822 0.03485 0.04433 0.00000 0.04427 3.13250 D42 -0.04457 0.02793 0.03538 0.00000 0.03536 -0.00921 D43 -0.00691 0.01115 0.00922 0.00000 0.00924 0.00233 D44 -3.13671 0.00047 -0.00624 0.00000 -0.00622 3.14026 D45 3.12590 0.01805 0.01815 0.00000 0.01813 -3.13915 D46 -0.00389 0.00737 0.00269 0.00000 0.00267 -0.00122 D47 -0.00131 -0.00524 0.00257 0.00000 0.00258 0.00127 D48 -3.13770 -0.01007 -0.01124 0.00000 -0.01125 3.13424 D49 3.12906 0.00492 0.01726 0.00000 0.01728 -3.13685 D50 -0.00733 0.00009 0.00345 0.00000 0.00344 -0.00388 D51 -0.03019 0.00535 0.03061 0.00000 0.03061 0.00042 D52 3.12296 -0.00509 0.01546 0.00000 0.01546 3.13842 D53 0.01667 -0.01344 -0.02107 0.00000 -0.02109 -0.00443 D54 3.13375 -0.00575 -0.00488 0.00000 -0.00494 3.12882 D55 -3.13024 -0.00850 -0.00699 0.00000 -0.00699 -3.13723 D56 -0.01315 -0.00082 0.00919 0.00000 0.00917 -0.00398 Item Value Threshold Converged? Maximum Force 0.426147 0.000450 NO RMS Force 0.071835 0.000300 NO Maximum Displacement 1.816685 0.001800 NO RMS Displacement 0.490106 0.001200 NO Predicted change in Energy=-1.118129D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039799 0.054718 0.000332 2 6 0 -0.005818 0.147559 1.538629 3 6 0 1.384457 0.090923 2.132816 4 6 0 1.889928 -1.089823 2.688713 5 6 0 3.164129 -1.139562 3.254750 6 6 0 3.963441 0.009216 3.269086 7 6 0 3.476321 1.200578 2.717344 8 6 0 2.199602 1.232441 2.160261 9 1 0 1.829227 2.167714 1.745973 10 1 0 4.100506 2.088711 2.738956 11 8 0 5.220849 0.030535 3.809067 12 1 0 5.434863 -0.850651 4.156910 13 1 0 3.536106 -2.067438 3.683866 14 1 0 1.282995 -1.990591 2.676314 15 1 0 -0.482803 1.091512 1.832750 16 1 0 -0.619404 -0.664162 1.947649 17 7 0 -1.433939 0.348592 -0.513472 18 1 0 -1.656212 -0.593825 -0.972243 19 1 0 -2.111529 0.560479 0.222785 20 1 0 -1.467589 1.100077 -1.206361 21 6 0 0.279524 -1.382906 -0.551582 22 8 0 -0.703228 -1.941952 -1.132521 23 8 0 1.423730 -1.818498 -0.350188 24 1 0 0.638033 0.784583 -0.445446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541470 0.000000 3 C 2.564625 1.512987 0.000000 4 C 3.501601 2.539224 1.399530 0.000000 5 C 4.720455 3.827573 2.437224 1.395156 0.000000 6 C 5.168438 4.332278 2.819387 2.417473 1.399570 7 C 4.588927 3.824070 2.439037 2.786288 2.421265 8 C 3.326746 2.535207 1.402954 2.401681 2.784711 9 H 3.317419 2.737043 2.158826 3.391753 3.872524 10 H 5.364635 4.697952 3.425710 3.871984 3.400676 11 O 6.494726 5.699704 4.187048 3.688554 2.430328 12 H 6.933164 6.119872 4.624858 3.844395 2.460406 13 H 5.555094 4.696113 3.419630 2.157768 1.087870 14 H 3.618556 2.743548 2.153691 1.086234 2.144179 15 H 2.151499 1.097756 2.139597 3.334778 4.505540 16 H 2.155173 1.096667 2.149395 2.650870 4.031084 17 N 1.514589 2.508198 3.874608 4.834368 6.128321 18 H 1.994819 3.094823 4.399538 5.120910 6.434360 19 H 2.144141 2.517134 4.011311 4.981561 6.317872 20 H 2.141837 3.252542 4.505847 5.589291 6.809574 21 C 1.572686 2.606286 3.255617 3.630263 4.782084 22 O 2.389600 3.462294 4.376464 4.695999 5.903256 23 O 2.402856 3.078411 3.132529 3.159624 4.060237 24 H 1.091273 2.181030 2.772318 3.860516 4.875955 6 7 8 9 10 6 C 0.000000 7 C 1.400374 0.000000 8 C 2.415968 1.393330 0.000000 9 H 3.396153 2.142856 1.087909 0.000000 10 H 2.150378 1.085751 2.163682 2.480114 0.000000 11 O 1.368616 2.367327 3.645692 4.508546 2.576121 12 H 1.921637 3.180532 4.335066 5.284294 3.525756 13 H 2.160359 3.408470 3.872573 4.960381 4.299417 14 H 3.396380 3.872457 3.390342 4.295975 4.958125 15 H 4.796197 4.058209 2.705997 2.551709 4.777273 16 H 4.816856 4.565594 3.404277 3.749132 5.521053 17 N 6.599593 5.939251 4.597027 4.366068 6.651043 18 H 7.066330 6.570832 5.292932 5.211821 7.355868 19 H 6.818291 6.152773 4.774012 4.520272 6.874298 20 H 7.121494 6.312511 4.979955 4.552484 6.895404 21 C 5.486962 5.251645 4.228574 4.504136 6.122064 22 O 6.705147 6.493503 5.417159 5.620357 7.369562 23 O 4.784330 4.768407 4.026482 4.521969 5.654575 24 H 5.045520 4.269914 3.070632 2.852071 4.881586 11 12 13 14 15 11 O 0.000000 12 H 0.971229 0.000000 13 H 2.693608 2.304261 0.000000 14 H 4.568892 4.552982 2.469327 0.000000 15 H 6.128878 6.647743 5.436656 3.650891 0.000000 16 H 6.168958 6.447462 4.717192 2.430944 1.764725 17 N 7.941769 8.392323 6.939466 4.798774 2.638436 18 H 8.399090 8.755428 7.128187 4.888953 3.476383 19 H 8.179610 8.626509 7.126065 4.904136 2.350900 20 H 8.428145 8.956219 7.680132 5.673897 3.194694 21 C 6.740161 7.002194 5.386366 3.434465 3.519791 22 O 7.962706 8.175891 6.417576 4.295890 4.247744 23 O 5.927600 6.110635 4.560449 3.034656 4.107097 24 H 6.298545 6.845820 5.795176 4.226458 2.557470 16 17 18 19 20 16 H 0.000000 17 N 2.783209 0.000000 18 H 3.099304 1.071460 0.000000 19 H 2.588694 1.022790 1.722737 0.000000 20 H 3.712107 1.022721 1.720377 1.657794 0.000000 21 C 2.751512 2.436286 2.132294 3.177030 3.105856 22 O 3.335749 2.482690 1.658709 3.175268 3.137458 23 O 3.284348 3.590154 3.372361 4.299521 4.196527 24 H 3.067069 2.118439 2.727835 2.838458 2.261012 21 22 23 24 21 C 0.000000 22 O 1.271151 0.000000 23 O 1.240769 2.269633 0.000000 24 H 2.199500 3.115293 2.720739 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029608 -0.583348 -0.283839 2 6 0 1.012785 -0.930225 0.821547 3 6 0 -0.415434 -0.557116 0.489717 4 6 0 -1.001781 0.604565 1.004865 5 6 0 -2.324694 0.940722 0.716144 6 6 0 -3.089474 0.107168 -0.107928 7 6 0 -2.521093 -1.059574 -0.633955 8 6 0 -1.199665 -1.381344 -0.331202 9 1 0 -0.774613 -2.296928 -0.736893 10 1 0 -3.123790 -1.703953 -1.266716 11 8 0 -4.392172 0.376276 -0.429904 12 1 0 -4.662976 1.205173 -0.002257 13 1 0 -2.761352 1.847266 1.129628 14 1 0 -0.416442 1.264417 1.638804 15 1 0 1.066937 -2.010995 1.006137 16 1 0 1.323521 -0.429808 1.746590 17 7 0 3.379092 -1.193790 0.032760 18 1 0 3.961335 -0.299046 0.124700 19 1 0 3.398576 -1.728402 0.904487 20 1 0 3.749008 -1.785583 -0.714837 21 6 0 2.322930 0.956602 -0.409766 22 8 0 3.511977 1.281808 -0.099555 23 8 0 1.380585 1.678262 -0.771292 24 1 0 1.703934 -0.981078 -1.246452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9137993 0.4004940 0.3615247 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.3431466636 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.36D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002098 -0.002474 -0.002449 Ang= -0.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 0.013695 0.018004 0.019257 Ang= 3.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10637067. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 7.64D-15 for 1772 208. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-10 for 1874 1862. Iteration 2 A*A^-1 deviation from unit magnitude is 9.10D-15 for 362. Iteration 2 A*A^-1 deviation from orthogonality is 1.23D-14 for 1248 462. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 25. Iteration 2 A^-1*A deviation from orthogonality is 7.11D-16 for 1332 556. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -630.014780581 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000244420 -0.000771916 -0.002134007 2 6 -0.000288909 -0.000157248 -0.000170608 3 6 0.000773038 0.000369304 0.000873071 4 6 0.000563368 0.000350664 0.000769420 5 6 -0.000420972 0.000348118 -0.000161077 6 6 -0.000288926 0.000301890 -0.000351197 7 6 0.000173343 -0.000516600 0.000120695 8 6 -0.000332526 -0.000513165 0.000423597 9 1 -0.000004829 0.000061158 -0.000042815 10 1 0.000070887 0.000101974 -0.000003891 11 8 0.000097140 0.000046059 0.000083185 12 1 -0.000055084 0.000040989 -0.000045556 13 1 0.000014538 0.000010005 0.000049086 14 1 -0.000027002 0.000074237 -0.000016391 15 1 0.000105324 0.000145505 0.000118002 16 1 -0.000296618 0.000195659 0.000439146 17 7 -0.000608697 0.000241765 -0.000383691 18 1 0.000178285 0.000283962 0.000306321 19 1 -0.000189998 0.000503405 -0.000015949 20 1 0.000106508 -0.000347460 0.000850038 21 6 0.000387178 -0.000204314 0.001111450 22 8 -0.000030270 -0.000488291 -0.000687457 23 8 -0.000095335 -0.000196628 -0.001688534 24 1 0.000413975 0.000120925 0.000557165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134007 RMS 0.000489395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003170603 RMS 0.000664085 Search for a local minimum. Step number 40 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 31 32 34 35 40 33 ITU= 0 -1 -1 -1 -1 -1 -1 1 0 1 -1 0 -1 0 -1 1 -1 0 0 -1 ITU= 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90062. Iteration 1 RMS(Cart)= 0.04855908 RMS(Int)= 0.00053476 Iteration 2 RMS(Cart)= 0.00107161 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91296 0.00213 0.00405 0.00000 0.00405 2.91701 R2 2.86216 0.00035 0.00099 0.00000 0.00099 2.86315 R3 2.97195 0.00131 0.00079 0.00000 0.00079 2.97273 R4 2.06221 0.00011 -0.00007 0.00000 -0.00007 2.06213 R5 2.85913 0.00116 0.00302 0.00000 0.00302 2.86215 R6 2.07446 0.00011 0.00087 0.00000 0.00087 2.07533 R7 2.07240 0.00018 -0.00014 0.00000 -0.00014 2.07225 R8 2.64473 -0.00016 -0.00092 0.00000 -0.00092 2.64381 R9 2.65120 -0.00042 -0.00001 0.00000 -0.00001 2.65119 R10 2.63646 -0.00041 0.00000 0.00000 0.00000 2.63646 R11 2.05269 -0.00005 0.00047 0.00000 0.00047 2.05316 R12 2.64480 -0.00018 -0.00081 0.00000 -0.00081 2.64399 R13 2.05578 0.00002 -0.00009 0.00000 -0.00009 2.05569 R14 2.64632 -0.00073 -0.00054 0.00000 -0.00054 2.64579 R15 2.58631 0.00005 -0.00011 0.00000 -0.00011 2.58620 R16 2.63301 -0.00010 -0.00066 0.00000 -0.00066 2.63235 R17 2.05177 0.00012 0.00022 0.00000 0.00022 2.05199 R18 2.05585 0.00007 0.00021 0.00000 0.00021 2.05606 R19 1.83536 -0.00006 -0.00003 0.00000 -0.00003 1.83533 R20 2.02477 -0.00042 -0.00303 0.00000 -0.00303 2.02173 R21 1.93279 0.00022 0.00070 0.00000 0.00070 1.93350 R22 1.93266 -0.00083 -0.00105 0.00000 -0.00105 1.93161 R23 2.40213 0.00055 0.00073 0.00000 0.00073 2.40286 R24 2.34471 -0.00030 -0.00027 0.00000 -0.00027 2.34444 A1 1.92532 -0.00195 -0.00418 0.00000 -0.00418 1.92114 A2 1.98318 0.00232 0.00519 0.00000 0.00519 1.98837 A3 1.93230 -0.00035 -0.00661 0.00000 -0.00661 1.92568 A4 1.81853 -0.00005 0.00107 0.00000 0.00107 1.81960 A5 1.87905 0.00069 0.00304 0.00000 0.00304 1.88209 A6 1.91974 -0.00073 0.00191 0.00000 0.00191 1.92165 A7 1.99316 0.00317 0.00400 0.00000 0.00400 1.99716 A8 1.88556 -0.00117 -0.00325 0.00000 -0.00325 1.88231 A9 1.89155 -0.00032 0.00668 0.00000 0.00668 1.89824 A10 1.90311 -0.00137 -0.00718 0.00000 -0.00719 1.89593 A11 1.91765 -0.00073 0.00234 0.00000 0.00234 1.91999 A12 1.86861 0.00026 -0.00318 0.00000 -0.00318 1.86543 A13 2.11701 0.00100 0.00311 0.00000 0.00311 2.12012 A14 2.10729 -0.00073 -0.00250 0.00000 -0.00250 2.10478 A15 2.05877 -0.00028 -0.00076 0.00000 -0.00076 2.05801 A16 2.11892 0.00001 0.00024 0.00000 0.00023 2.11916 A17 2.08666 -0.00008 -0.00009 0.00000 -0.00009 2.08657 A18 2.07759 0.00007 -0.00013 0.00000 -0.00013 2.07746 A19 2.09035 0.00014 0.00019 0.00000 0.00019 2.09054 A20 2.09755 -0.00004 -0.00019 0.00000 -0.00019 2.09736 A21 2.09528 -0.00009 0.00000 0.00000 0.00000 2.09528 A22 2.08932 -0.00006 -0.00012 0.00000 -0.00012 2.08920 A23 2.14306 0.00006 0.00037 0.00000 0.00037 2.14343 A24 2.05080 -0.00001 -0.00026 0.00000 -0.00026 2.05054 A25 2.08946 -0.00009 -0.00027 0.00000 -0.00027 2.08919 A26 2.08069 0.00004 0.00030 0.00000 0.00030 2.08099 A27 2.11300 0.00005 -0.00005 0.00000 -0.00005 2.11295 A28 2.11953 0.00028 0.00071 0.00000 0.00071 2.12024 A29 2.08776 -0.00012 -0.00026 0.00000 -0.00026 2.08750 A30 2.07587 -0.00016 -0.00045 0.00000 -0.00045 2.07542 A31 1.90670 -0.00010 -0.00019 0.00000 -0.00019 1.90651 A32 1.73711 -0.00011 0.00074 0.00000 0.00074 1.73784 A33 1.98865 0.00031 0.00426 0.00000 0.00426 1.99292 A34 1.98525 -0.00029 -0.00635 0.00000 -0.00635 1.97890 A35 1.93158 0.00009 0.00806 0.00000 0.00806 1.93964 A36 1.92771 0.00026 -0.00289 0.00000 -0.00288 1.92482 A37 1.88986 -0.00021 -0.00320 0.00000 -0.00320 1.88666 A38 1.98825 0.00002 -0.00138 0.00000 -0.00138 1.98687 A39 2.03890 0.00117 0.00225 0.00000 0.00225 2.04116 A40 2.25588 -0.00117 -0.00077 0.00000 -0.00077 2.25511 D1 -2.97820 0.00092 0.04843 0.00000 0.04843 -2.92978 D2 -0.85767 0.00040 0.03951 0.00000 0.03951 -0.81816 D3 1.16133 -0.00007 0.03753 0.00000 0.03753 1.19886 D4 1.27041 0.00083 0.04663 0.00000 0.04663 1.31704 D5 -2.89224 0.00031 0.03771 0.00000 0.03771 -2.85453 D6 -0.87324 -0.00016 0.03573 0.00000 0.03573 -0.83751 D7 -0.90009 0.00031 0.04541 0.00000 0.04540 -0.85469 D8 1.22045 -0.00020 0.03649 0.00000 0.03649 1.25693 D9 -3.04374 -0.00067 0.03451 0.00000 0.03451 -3.00923 D10 -2.05115 -0.00093 0.03267 0.00000 0.03267 -2.01848 D11 0.00461 -0.00076 0.04443 0.00000 0.04443 0.04904 D12 2.18225 -0.00105 0.03824 0.00000 0.03824 2.22049 D13 0.08352 0.00077 0.03726 0.00000 0.03726 0.12077 D14 2.13927 0.00094 0.04902 0.00000 0.04902 2.18828 D15 -1.96627 0.00065 0.04282 0.00000 0.04283 -1.92345 D16 2.12181 0.00022 0.04132 0.00000 0.04131 2.16313 D17 -2.10562 0.00039 0.05308 0.00000 0.05307 -2.05255 D18 0.07202 0.00011 0.04688 0.00000 0.04688 0.11891 D19 1.98507 -0.00032 -0.02981 0.00000 -0.02981 1.95526 D20 -1.13923 -0.00156 -0.03725 0.00000 -0.03725 -1.17648 D21 -0.11105 0.00082 -0.02825 0.00000 -0.02825 -0.13929 D22 3.04784 -0.00041 -0.03568 0.00000 -0.03568 3.01215 D23 -2.12086 0.00037 -0.03319 0.00000 -0.03319 -2.15404 D24 1.03803 -0.00086 -0.04062 0.00000 -0.04062 0.99740 D25 -1.75218 -0.00092 -0.06417 0.00000 -0.06417 -1.81635 D26 1.40656 -0.00064 -0.05574 0.00000 -0.05574 1.35082 D27 2.42018 -0.00054 -0.05743 0.00000 -0.05743 2.36275 D28 -0.70427 -0.00027 -0.04900 0.00000 -0.04900 -0.75327 D29 0.37721 0.00036 -0.05076 0.00000 -0.05076 0.32646 D30 -2.74723 0.00063 -0.04233 0.00000 -0.04233 -2.78956 D31 -3.12505 0.00017 0.00679 0.00000 0.00679 -3.11827 D32 0.02276 0.00013 0.00217 0.00000 0.00217 0.02493 D33 -0.00014 -0.00010 -0.00144 0.00000 -0.00144 -0.00159 D34 -3.13552 -0.00014 -0.00606 0.00000 -0.00606 -3.14157 D35 3.12884 -0.00008 -0.00551 0.00000 -0.00551 3.12333 D36 -0.00435 -0.00017 -0.00711 0.00000 -0.00711 -0.01146 D37 0.00384 0.00017 0.00259 0.00000 0.00259 0.00643 D38 -3.12935 0.00009 0.00099 0.00000 0.00099 -3.12837 D39 -0.00291 -0.00002 -0.00026 0.00000 -0.00026 -0.00316 D40 3.13857 -0.00002 -0.00115 0.00000 -0.00115 3.13742 D41 3.13250 0.00002 0.00434 0.00000 0.00434 3.13683 D42 -0.00921 0.00002 0.00344 0.00000 0.00344 -0.00577 D43 0.00233 0.00008 0.00088 0.00000 0.00088 0.00320 D44 3.14026 0.00001 -0.00062 0.00000 -0.00062 3.13964 D45 -3.13915 0.00007 0.00177 0.00000 0.00177 -3.13738 D46 -0.00122 0.00001 0.00027 0.00000 0.00027 -0.00095 D47 0.00127 0.00000 0.00023 0.00000 0.00023 0.00151 D48 3.13424 -0.00005 -0.00108 0.00000 -0.00108 3.13316 D49 -3.13685 0.00006 0.00165 0.00000 0.00165 -3.13520 D50 -0.00388 0.00001 0.00034 0.00000 0.00034 -0.00354 D51 0.00042 0.00004 0.00296 0.00000 0.00296 0.00338 D52 3.13842 -0.00003 0.00149 0.00000 0.00149 3.13992 D53 -0.00443 -0.00012 -0.00201 0.00000 -0.00201 -0.00644 D54 3.12882 -0.00004 -0.00042 0.00000 -0.00042 3.12839 D55 -3.13723 -0.00008 -0.00068 0.00000 -0.00068 -3.13791 D56 -0.00398 0.00001 0.00091 0.00000 0.00091 -0.00307 Item Value Threshold Converged? Maximum Force 0.003171 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.203481 0.001800 NO RMS Displacement 0.048576 0.001200 NO Predicted change in Energy=-1.034627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037807 0.045805 -0.004549 2 6 0 -0.001270 0.094073 1.537878 3 6 0 1.391028 0.056712 2.132927 4 6 0 1.901977 -1.103963 2.723767 5 6 0 3.174117 -1.129281 3.296025 6 6 0 3.965925 0.024150 3.280982 7 6 0 3.473229 1.196256 2.694745 8 6 0 2.198422 1.204047 2.133322 9 1 0 1.823503 2.125284 1.692250 10 1 0 4.091095 2.089197 2.694331 11 8 0 5.220613 0.069447 3.825643 12 1 0 5.439697 -0.800699 4.197272 13 1 0 3.549742 -2.041967 3.753487 14 1 0 1.299252 -2.007821 2.738278 15 1 0 -0.494552 1.021793 1.857394 16 1 0 -0.599716 -0.736486 1.931001 17 7 0 -1.427718 0.385780 -0.502686 18 1 0 -1.686757 -0.547195 -0.957712 19 1 0 -2.089853 0.631583 0.237597 20 1 0 -1.437386 1.134286 -1.198722 21 6 0 0.251218 -1.379067 -0.605256 22 8 0 -0.754662 -1.911393 -1.172388 23 8 0 1.397798 -1.829381 -0.457866 24 1 0 0.655496 0.777068 -0.423333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543615 0.000000 3 C 2.571088 1.514586 0.000000 4 C 3.539553 2.542434 1.399045 0.000000 5 C 4.753007 3.830242 2.436962 1.395156 0.000000 6 C 5.179291 4.333813 2.819430 2.417232 1.399139 7 C 4.575708 3.824303 2.439214 2.785800 2.420563 8 C 3.303443 2.534806 1.402948 2.400710 2.783572 9 H 3.266165 2.734858 2.158755 3.390902 3.871491 10 H 5.339217 4.697378 3.425863 3.871611 3.400218 11 O 6.505530 5.701100 4.187025 3.688410 2.430142 12 H 6.955208 6.121855 4.624759 3.844301 2.460297 13 H 5.599298 4.699072 3.419169 2.157616 1.087824 14 H 3.678071 2.747776 2.153408 1.086484 2.144302 15 H 2.151279 1.098218 2.136050 3.318552 4.489533 16 H 2.161961 1.096590 2.152440 2.649903 4.032294 17 N 1.515115 2.506740 3.872992 4.869927 6.156500 18 H 1.994794 3.078971 4.403352 5.171295 6.485460 19 H 2.147712 2.518299 4.004908 5.012771 6.337508 20 H 2.137677 3.260898 4.501219 5.616674 6.825866 21 C 1.573101 2.612837 3.295189 3.726001 4.881160 22 O 2.389216 3.454712 4.404830 4.784318 6.001143 23 O 2.404741 3.104844 3.204621 3.302001 4.211549 24 H 1.091234 2.178112 2.755791 3.872496 4.879676 6 7 8 9 10 6 C 0.000000 7 C 1.400091 0.000000 8 C 2.415232 1.392979 0.000000 9 H 3.395410 2.142355 1.088020 0.000000 10 H 2.150406 1.085865 2.163431 2.479404 0.000000 11 O 1.368558 2.366851 3.644847 4.507571 2.575863 12 H 1.921449 3.180002 4.334138 5.283310 3.525486 13 H 2.159933 3.407767 3.871382 4.959292 4.298998 14 H 3.396259 3.872232 3.389774 4.295529 4.958011 15 H 4.787248 4.058926 2.713201 2.572614 4.782047 16 H 4.821420 4.572491 3.411183 3.757488 5.529092 17 N 6.598356 5.907598 4.557081 4.291160 6.601503 18 H 7.088425 6.557859 5.264594 5.146491 7.326088 19 H 6.804676 6.107726 4.723430 4.434131 6.809134 20 H 7.106048 6.267142 4.932189 4.469138 6.828750 21 C 5.556160 5.282391 4.238383 4.475611 6.136839 22 O 6.772206 6.518225 5.417969 5.581026 7.378184 23 O 4.899983 4.837442 4.069022 4.521460 5.704862 24 H 5.024717 4.223476 3.016524 2.767240 4.821292 11 12 13 14 15 11 O 0.000000 12 H 0.971215 0.000000 13 H 2.693526 2.304261 0.000000 14 H 4.568859 4.552921 2.469113 0.000000 15 H 6.119157 6.634140 5.416466 3.629359 0.000000 16 H 6.173769 6.450939 4.716327 2.423648 1.762958 17 N 7.939446 8.405874 6.984559 4.865134 2.616350 18 H 8.424518 8.799117 7.200741 4.970918 3.436262 19 H 8.162904 8.626969 7.163407 4.970503 2.306728 20 H 8.408751 8.952943 7.712614 5.732538 3.200225 21 C 6.813659 7.093595 5.506209 3.559906 3.519226 22 O 8.037908 8.272664 6.542873 4.418277 4.225022 23 O 6.047141 6.250235 4.734084 3.202637 4.131659 24 H 6.276530 6.835782 5.811148 4.262137 2.565973 16 17 18 19 20 16 H 0.000000 17 N 2.804977 0.000000 18 H 3.092273 1.069856 0.000000 19 H 2.638132 1.023162 1.726490 0.000000 20 H 3.741209 1.022166 1.716872 1.655728 0.000000 21 C 2.751291 2.438039 2.138220 3.199021 3.085536 22 O 3.321963 2.485660 1.666110 3.199612 3.121373 23 O 3.300176 3.590611 3.377621 4.324780 4.167789 24 H 3.067456 2.121127 2.743242 2.827532 2.260307 21 22 23 24 21 C 0.000000 22 O 1.271536 0.000000 23 O 1.240625 2.269439 0.000000 24 H 2.201239 3.126891 2.710310 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022169 -0.578031 -0.271671 2 6 0 0.999882 -0.882798 0.844033 3 6 0 -0.430162 -0.522656 0.498717 4 6 0 -1.045174 0.616288 1.029652 5 6 0 -2.371248 0.932088 0.732568 6 6 0 -3.110086 0.100875 -0.116428 7 6 0 -2.513315 -1.043929 -0.658223 8 6 0 -1.189898 -1.346071 -0.345707 9 1 0 -0.742799 -2.245505 -0.763927 10 1 0 -3.096184 -1.687888 -1.309900 11 8 0 -4.414410 0.350125 -0.447430 12 1 0 -4.705700 1.165896 -0.008198 13 1 0 -2.830491 1.820867 1.159803 14 1 0 -0.481384 1.272649 1.686750 15 1 0 1.048322 -1.958420 1.060301 16 1 0 1.308332 -0.360139 1.757377 17 7 0 3.349134 -1.237346 0.044622 18 1 0 3.957502 -0.365215 0.162377 19 1 0 3.343990 -1.801525 0.898165 20 1 0 3.705582 -1.817791 -0.717515 21 6 0 2.372834 0.948684 -0.415966 22 8 0 3.566324 1.235460 -0.084082 23 8 0 1.469042 1.697650 -0.817665 24 1 0 1.671237 -0.974081 -1.226021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099777 0.3940066 0.3580102 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 771.1619540142 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000214 -0.000250 -0.000246 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001885 0.002224 0.002203 Ang= 0.42 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10704963. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 6.49D-15 for 1423 899. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 165. Iteration 1 A^-1*A deviation from orthogonality is 4.97D-12 for 1806 1781. Error on total polarization charges = 0.00589 SCF Done: E(RB3LYP) = -630.014962859 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000117119 -0.000194303 -0.000465304 2 6 0.000143986 0.000032365 0.000115495 3 6 -0.000074841 0.000065506 0.000121311 4 6 0.000038973 -0.000078959 0.000002658 5 6 -0.000084145 0.000101511 -0.000088240 6 6 0.000007494 0.000062129 -0.000026770 7 6 -0.000119072 -0.000127450 -0.000032235 8 6 0.000029605 -0.000052348 0.000053966 9 1 0.000035576 0.000037883 0.000041167 10 1 0.000023386 0.000014330 -0.000010735 11 8 0.000001356 -0.000001118 -0.000018495 12 1 -0.000010346 0.000012190 0.000000725 13 1 0.000020447 -0.000000043 0.000005362 14 1 -0.000040126 -0.000037281 -0.000033650 15 1 0.000044777 -0.000031441 -0.000030263 16 1 -0.000050466 -0.000000321 0.000092368 17 7 -0.000117091 0.000391043 0.000096989 18 1 0.000025889 0.000113818 -0.000018916 19 1 0.000061374 -0.000032542 -0.000049291 20 1 -0.000068872 -0.000239650 0.000161552 21 6 -0.000123845 -0.000168897 0.000011504 22 8 0.000196932 -0.000098357 0.000065207 23 8 0.000093062 0.000226334 -0.000053212 24 1 0.000083066 0.000005601 0.000058808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465304 RMS 0.000110808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458921 RMS 0.000108129 Search for a local minimum. Step number 41 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 31 32 34 35 33 40 41 ITU= 0 0 -1 -1 -1 -1 -1 -1 1 0 1 -1 0 -1 0 -1 1 -1 0 0 ITU= -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00000 0.00075 0.00258 0.01033 0.01821 Eigenvalues --- 0.02161 0.02497 0.02723 0.02789 0.02820 Eigenvalues --- 0.02833 0.02845 0.02854 0.03103 0.03974 Eigenvalues --- 0.04438 0.04726 0.05071 0.05437 0.06141 Eigenvalues --- 0.06667 0.07839 0.09621 0.10530 0.12935 Eigenvalues --- 0.15071 0.15763 0.15875 0.15976 0.16008 Eigenvalues --- 0.16106 0.16751 0.16934 0.20583 0.21644 Eigenvalues --- 0.22390 0.22820 0.23519 0.24336 0.24959 Eigenvalues --- 0.26014 0.27271 0.28441 0.30135 0.31394 Eigenvalues --- 0.31706 0.32087 0.32197 0.32439 0.33170 Eigenvalues --- 0.33265 0.33324 0.33472 0.40360 0.43067 Eigenvalues --- 0.49397 0.50429 0.52508 0.52905 0.53227 Eigenvalues --- 0.55396 0.56034 0.56405 0.58515 0.74920 Eigenvalues --- 0.94015 Eigenvalue 1 is 5.04D-07 Eigenvector: D12 D11 D18 D17 D10 1 0.29444 0.29241 0.28386 0.28184 0.25245 D15 D14 D16 D19 D23 1 0.25144 0.24942 0.24187 -0.23134 -0.22276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 RFO step: Lambda=-5.85630748D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92394 0.07606 Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.05956280 RMS(Int)= 0.00224722 Iteration 2 RMS(Cart)= 0.00270283 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00001754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91701 0.00020 -0.00009 -0.00066 -0.00075 2.91626 R2 2.86315 0.00007 -0.00002 -0.00106 -0.00108 2.86207 R3 2.97273 0.00007 -0.00002 -0.00058 -0.00060 2.97213 R4 2.06213 0.00004 0.00000 -0.00061 -0.00061 2.06152 R5 2.86215 -0.00016 -0.00006 -0.00071 -0.00078 2.86138 R6 2.07533 -0.00005 -0.00002 0.00055 0.00053 2.07586 R7 2.07225 0.00005 0.00000 0.00035 0.00035 2.07261 R8 2.64381 -0.00003 0.00002 -0.00049 -0.00047 2.64334 R9 2.65119 -0.00004 0.00000 -0.00016 -0.00016 2.65102 R10 2.63646 -0.00010 0.00000 0.00021 0.00022 2.63668 R11 2.05316 0.00005 -0.00001 0.00124 0.00123 2.05439 R12 2.64399 -0.00004 0.00002 -0.00035 -0.00034 2.64365 R13 2.05569 0.00001 0.00000 0.00015 0.00015 2.05584 R14 2.64579 -0.00010 0.00001 0.00055 0.00056 2.64635 R15 2.58620 -0.00002 0.00000 -0.00004 -0.00004 2.58616 R16 2.63235 -0.00012 0.00001 -0.00019 -0.00017 2.63218 R17 2.05199 0.00002 0.00000 0.00013 0.00013 2.05212 R18 2.05606 0.00000 0.00000 0.00023 0.00023 2.05629 R19 1.83533 -0.00001 0.00000 -0.00003 -0.00003 1.83530 R20 2.02173 -0.00010 0.00007 -0.00123 -0.00117 2.02057 R21 1.93350 -0.00009 -0.00002 0.00004 0.00003 1.93353 R22 1.93161 -0.00028 0.00002 0.00015 0.00017 1.93179 R23 2.40286 -0.00014 -0.00002 0.00057 0.00056 2.40341 R24 2.34444 0.00000 0.00001 0.00041 0.00042 2.34486 A1 1.92114 -0.00031 0.00009 -0.00936 -0.00933 1.91181 A2 1.98837 -0.00011 -0.00011 -0.00960 -0.00977 1.97860 A3 1.92568 0.00011 0.00014 0.00334 0.00354 1.92922 A4 1.81960 0.00046 -0.00002 -0.00191 -0.00205 1.81754 A5 1.88209 0.00001 -0.00007 0.00948 0.00942 1.89151 A6 1.92165 -0.00015 -0.00004 0.00865 0.00862 1.93027 A7 1.99716 0.00010 -0.00009 -0.00268 -0.00277 1.99439 A8 1.88231 -0.00007 0.00007 0.00147 0.00155 1.88386 A9 1.89824 0.00005 -0.00014 -0.00195 -0.00210 1.89613 A10 1.89593 0.00005 0.00015 0.00364 0.00380 1.89973 A11 1.91999 -0.00013 -0.00005 -0.00094 -0.00100 1.91899 A12 1.86543 0.00000 0.00007 0.00075 0.00082 1.86625 A13 2.12012 -0.00023 -0.00007 -0.00209 -0.00216 2.11796 A14 2.10478 0.00019 0.00005 0.00140 0.00145 2.10624 A15 2.05801 0.00004 0.00002 0.00072 0.00074 2.05875 A16 2.11916 -0.00006 -0.00001 0.00016 0.00016 2.11931 A17 2.08657 0.00000 0.00000 0.00142 0.00142 2.08799 A18 2.07746 0.00006 0.00000 -0.00158 -0.00158 2.07587 A19 2.09054 0.00003 0.00000 -0.00068 -0.00068 2.08986 A20 2.09736 0.00000 0.00000 0.00016 0.00016 2.09753 A21 2.09528 -0.00003 0.00000 0.00052 0.00052 2.09580 A22 2.08920 -0.00001 0.00000 0.00040 0.00041 2.08961 A23 2.14343 -0.00001 -0.00001 0.00004 0.00004 2.14346 A24 2.05054 0.00002 0.00001 -0.00045 -0.00045 2.05010 A25 2.08919 0.00003 0.00001 0.00017 0.00017 2.08937 A26 2.08099 -0.00003 -0.00001 -0.00006 -0.00007 2.08093 A27 2.11295 0.00000 0.00000 -0.00010 -0.00010 2.11285 A28 2.12024 -0.00004 -0.00002 -0.00078 -0.00080 2.11945 A29 2.08750 0.00008 0.00001 -0.00024 -0.00023 2.08727 A30 2.07542 -0.00005 0.00001 0.00102 0.00103 2.07645 A31 1.90651 -0.00002 0.00000 0.00023 0.00023 1.90674 A32 1.73784 0.00002 -0.00002 -0.00056 -0.00061 1.73723 A33 1.99292 -0.00003 -0.00009 0.00643 0.00633 1.99924 A34 1.97890 0.00009 0.00014 -0.00464 -0.00451 1.97439 A35 1.93964 0.00001 -0.00017 0.01060 0.01039 1.95003 A36 1.92482 -0.00007 0.00006 -0.01265 -0.01262 1.91220 A37 1.88666 -0.00002 0.00007 0.00039 0.00047 1.88712 A38 1.98687 0.00042 0.00003 -0.00248 -0.00245 1.98442 A39 2.04116 -0.00042 -0.00005 0.00068 0.00063 2.04179 A40 2.25511 0.00000 0.00002 0.00174 0.00175 2.25685 D1 -2.92978 0.00002 -0.00104 -0.06422 -0.06522 -2.99500 D2 -0.81816 0.00009 -0.00085 -0.06024 -0.06106 -0.87922 D3 1.19886 0.00008 -0.00081 -0.05959 -0.06037 1.13849 D4 1.31704 -0.00028 -0.00100 -0.04937 -0.05040 1.26663 D5 -2.85453 -0.00021 -0.00081 -0.04540 -0.04624 -2.90077 D6 -0.83751 -0.00022 -0.00077 -0.04475 -0.04555 -0.88306 D7 -0.85469 -0.00009 -0.00098 -0.05628 -0.05726 -0.91194 D8 1.25693 -0.00002 -0.00078 -0.05231 -0.05309 1.20384 D9 -3.00923 -0.00003 -0.00074 -0.05166 -0.05240 -3.06163 D10 -2.01848 -0.00002 -0.00070 0.10245 0.10174 -1.91673 D11 0.04904 -0.00001 -0.00095 0.11742 0.11646 0.16550 D12 2.22049 0.00001 -0.00082 0.11941 0.11856 2.33905 D13 0.12077 -0.00005 -0.00080 0.08487 0.08407 0.20485 D14 2.18828 -0.00004 -0.00105 0.09984 0.09879 2.28708 D15 -1.92345 -0.00002 -0.00092 0.10182 0.10089 -1.82255 D16 2.16313 0.00001 -0.00089 0.09808 0.09721 2.26033 D17 -2.05255 0.00003 -0.00114 0.11305 0.11193 -1.94062 D18 0.11891 0.00005 -0.00101 0.11503 0.11403 0.23293 D19 1.95526 -0.00007 0.00064 -0.09741 -0.09676 1.85850 D20 -1.17648 -0.00013 0.00080 -0.09212 -0.09131 -1.26779 D21 -0.13929 0.00007 0.00061 -0.07942 -0.07882 -0.21811 D22 3.01215 0.00000 0.00077 -0.07413 -0.07337 2.93879 D23 -2.15404 -0.00012 0.00071 -0.09334 -0.09263 -2.24668 D24 0.99740 -0.00019 0.00087 -0.08805 -0.08719 0.91022 D25 -1.81635 0.00001 0.00138 -0.01657 -0.01519 -1.83154 D26 1.35082 -0.00003 0.00120 -0.01829 -0.01709 1.33373 D27 2.36275 -0.00001 0.00123 -0.01934 -0.01810 2.34465 D28 -0.75327 -0.00004 0.00105 -0.02105 -0.02000 -0.77326 D29 0.32646 0.00004 0.00109 -0.02181 -0.02072 0.30573 D30 -2.78956 0.00001 0.00091 -0.02353 -0.02262 -2.81218 D31 -3.11827 -0.00003 -0.00015 -0.00269 -0.00283 -3.12110 D32 0.02493 -0.00003 -0.00005 -0.00795 -0.00800 0.01693 D33 -0.00159 0.00000 0.00003 -0.00100 -0.00097 -0.00256 D34 -3.14157 0.00001 0.00013 -0.00627 -0.00614 3.13547 D35 3.12333 0.00005 0.00012 0.00220 0.00232 3.12565 D36 -0.01146 0.00003 0.00015 0.00140 0.00155 -0.00991 D37 0.00643 0.00002 -0.00006 0.00059 0.00053 0.00695 D38 -3.12837 0.00000 -0.00002 -0.00022 -0.00024 -3.12861 D39 -0.00316 -0.00002 0.00001 0.00044 0.00045 -0.00271 D40 3.13742 -0.00001 0.00002 0.00000 0.00003 3.13745 D41 3.13683 -0.00002 -0.00009 0.00569 0.00559 -3.14076 D42 -0.00577 -0.00001 -0.00007 0.00524 0.00517 -0.00060 D43 0.00320 0.00001 -0.00002 0.00055 0.00053 0.00374 D44 3.13964 0.00001 0.00001 -0.00078 -0.00076 3.13887 D45 -3.13738 0.00000 -0.00004 0.00100 0.00096 -3.13643 D46 -0.00095 0.00000 -0.00001 -0.00033 -0.00034 -0.00129 D47 0.00151 0.00001 -0.00001 -0.00096 -0.00096 0.00054 D48 3.13316 0.00001 0.00002 -0.00090 -0.00087 3.13229 D49 -3.13520 0.00001 -0.00004 0.00030 0.00026 -3.13493 D50 -0.00354 0.00001 -0.00001 0.00036 0.00035 -0.00319 D51 0.00338 -0.00001 -0.00006 0.00322 0.00315 0.00653 D52 3.13992 -0.00002 -0.00003 0.00192 0.00189 -3.14138 D53 -0.00644 -0.00003 0.00004 0.00039 0.00043 -0.00601 D54 3.12839 0.00000 0.00001 0.00118 0.00119 3.12958 D55 -3.13791 -0.00002 0.00001 0.00032 0.00034 -3.13757 D56 -0.00307 0.00000 -0.00002 0.00112 0.00110 -0.00198 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.275355 0.001800 NO RMS Displacement 0.059782 0.001200 NO Predicted change in Energy=-6.926203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037874 0.083925 -0.007602 2 6 0 -0.006508 0.119156 1.534896 3 6 0 1.384658 0.067391 2.130468 4 6 0 1.877942 -1.097601 2.727197 5 6 0 3.150426 -1.139983 3.297956 6 6 0 3.959531 0.001036 3.275303 7 6 0 3.483901 1.177923 2.683863 8 6 0 2.208857 1.202588 2.123693 9 1 0 1.847036 2.126662 1.677350 10 1 0 4.115347 2.061381 2.678516 11 8 0 5.215275 0.030582 3.818560 12 1 0 5.422831 -0.841274 4.192741 13 1 0 3.512265 -2.055930 3.760184 14 1 0 1.259887 -1.991592 2.752793 15 1 0 -0.498401 1.045226 1.862210 16 1 0 -0.608373 -0.714362 1.916897 17 7 0 -1.448444 0.348041 -0.491723 18 1 0 -1.694115 -0.624910 -0.860892 19 1 0 -2.098418 0.651618 0.237844 20 1 0 -1.490239 1.024954 -1.256609 21 6 0 0.316084 -1.326585 -0.606625 22 8 0 -0.688185 -1.948274 -1.078326 23 8 0 1.502733 -1.683670 -0.542979 24 1 0 0.617178 0.851925 -0.421329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543219 0.000000 3 C 2.568114 1.514176 0.000000 4 C 3.541960 2.540322 1.398793 0.000000 5 C 4.752886 3.828844 2.436949 1.395270 0.000000 6 C 5.173352 4.332717 2.818691 2.416699 1.398960 7 C 4.565492 3.824143 2.438514 2.785497 2.420952 8 C 3.292662 2.535419 1.402862 2.400956 2.784436 9 H 3.250342 2.736055 2.158635 3.391019 3.872488 10 H 5.326801 4.697850 3.425349 3.871372 3.400517 11 O 6.499071 5.699999 4.186244 3.688043 2.429990 12 H 6.951127 6.120808 4.624445 3.844445 2.460425 13 H 5.601667 4.697305 3.419237 2.157885 1.087906 14 H 3.689409 2.746323 2.154593 1.087137 2.143963 15 H 2.152297 1.098498 2.138698 3.314651 4.488924 16 H 2.160191 1.096776 2.151493 2.642956 4.027039 17 N 1.514542 2.497748 3.870544 4.849347 6.142107 18 H 1.993411 3.023483 4.348144 5.085018 6.405536 19 H 2.151363 2.518322 4.006889 5.006804 6.334389 20 H 2.134226 3.288529 4.544694 5.632104 6.853232 21 C 1.572785 2.603910 3.252184 3.688659 4.828465 22 O 2.387297 3.401158 4.319252 4.668046 5.877084 23 O 2.405097 3.137763 3.198042 3.343398 4.214649 24 H 1.090911 2.180080 2.777802 3.911956 4.921192 6 7 8 9 10 6 C 0.000000 7 C 1.400388 0.000000 8 C 2.415531 1.392888 0.000000 9 H 3.396229 2.143012 1.088140 0.000000 10 H 2.150687 1.085933 2.163345 2.480288 0.000000 11 O 1.368537 2.366766 3.644821 4.508144 2.575594 12 H 1.921569 3.180145 4.334508 5.284141 3.525309 13 H 2.160154 3.408383 3.872326 4.960369 4.299531 14 H 3.395830 3.872572 3.391032 4.296666 4.958403 15 H 4.791692 4.068347 2.724405 2.589354 4.794330 16 H 4.819004 4.573367 3.413831 3.762689 5.531577 17 N 6.599779 5.924616 4.576735 4.327650 6.628855 18 H 7.033038 6.528962 5.242202 5.153016 7.313920 19 H 6.807948 6.117377 4.734196 4.451353 6.823137 20 H 7.161468 6.347660 5.014111 4.578130 6.926903 21 C 5.486952 5.209121 4.175398 4.414212 6.058455 22 O 6.659966 6.429112 5.345438 5.534094 7.298296 23 O 4.842867 4.746182 3.992522 4.423464 5.588308 24 H 5.055731 4.238702 3.022176 2.746262 4.827940 11 12 13 14 15 11 O 0.000000 12 H 0.971198 0.000000 13 H 2.693916 2.304942 0.000000 14 H 4.568385 4.552668 2.468234 0.000000 15 H 6.123961 6.637111 5.413401 3.620356 0.000000 16 H 6.171396 6.447557 4.709264 2.412558 1.763869 17 N 7.942572 8.400779 6.961782 4.830716 2.632422 18 H 8.370580 8.731377 7.106937 4.863401 3.410919 19 H 8.166843 8.627811 7.156637 4.958804 2.313774 20 H 8.468177 8.998264 7.725613 5.721717 3.272795 21 C 6.739899 7.024835 5.460452 3.552280 3.519094 22 O 7.921250 8.145803 6.408318 4.298178 4.200453 23 O 5.978682 6.205146 4.763822 3.319022 4.151668 24 H 6.308229 6.873926 5.858515 4.309724 2.548810 16 17 18 19 20 16 H 0.000000 17 N 2.763307 0.000000 18 H 2.983781 1.069240 0.000000 19 H 2.627804 1.023178 1.732109 0.000000 20 H 3.724788 1.022257 1.708862 1.656095 0.000000 21 C 2.756375 2.435391 2.144271 3.233610 3.035625 22 O 3.240412 2.489007 1.676444 3.237359 3.084666 23 O 3.383388 3.583284 3.382585 4.362516 4.099244 24 H 3.069614 2.127357 2.777829 2.801624 2.273508 21 22 23 24 21 C 0.000000 22 O 1.271831 0.000000 23 O 1.240846 2.270845 0.000000 24 H 2.207012 3.158597 2.688541 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033573 -0.587400 -0.290149 2 6 0 1.017987 -0.918659 0.823572 3 6 0 -0.412170 -0.547802 0.492144 4 6 0 -1.026399 0.569315 1.067813 5 6 0 -2.351796 0.898730 0.782176 6 6 0 -3.090012 0.102804 -0.100223 7 6 0 -2.494009 -1.020786 -0.686238 8 6 0 -1.171292 -1.336712 -0.384998 9 1 0 -0.723699 -2.218851 -0.838364 10 1 0 -3.077172 -1.637906 -1.363243 11 8 0 -4.393868 0.365737 -0.422278 12 1 0 -4.684617 1.164899 0.046794 13 1 0 -2.810561 1.770165 1.244427 14 1 0 -0.465074 1.196401 1.755958 15 1 0 1.068700 -1.998744 1.017333 16 1 0 1.331494 -0.413776 1.745377 17 7 0 3.381223 -1.183532 0.059569 18 1 0 3.922449 -0.285973 0.271077 19 1 0 3.370165 -1.817365 0.862704 20 1 0 3.820126 -1.671188 -0.724374 21 6 0 2.320455 0.952209 -0.434908 22 8 0 3.459908 1.303684 0.007433 23 8 0 1.423159 1.647476 -0.936069 24 1 0 1.708018 -1.008313 -1.242479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8919129 0.3984924 0.3641242 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.5768487060 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006486 -0.000857 -0.003707 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10944300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 7.51D-15 for 1530 1305. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1711. Iteration 1 A^-1*A deviation from orthogonality is 6.73D-11 for 1808 1797. Error on total polarization charges = 0.00588 SCF Done: E(RB3LYP) = -630.015015403 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000542846 -0.000688751 -0.000131720 2 6 0.000236160 0.000215132 0.000267582 3 6 -0.000234162 0.000062158 0.000006196 4 6 -0.000013065 -0.000394582 0.000501009 5 6 -0.000041366 0.000151744 -0.000127119 6 6 0.000081879 0.000164803 0.000052737 7 6 -0.000176360 -0.000120519 -0.000063691 8 6 0.000128753 -0.000027797 0.000068197 9 1 0.000171519 -0.000003624 0.000142281 10 1 0.000017389 -0.000045607 -0.000013856 11 8 0.000019773 0.000027790 -0.000067858 12 1 -0.000040018 -0.000010394 0.000022334 13 1 0.000010828 0.000073495 -0.000019685 14 1 0.000068444 0.000193643 -0.000196249 15 1 0.000042195 -0.000070672 -0.000095589 16 1 0.000009733 0.000018798 -0.000006122 17 7 0.000039455 -0.000207111 -0.000363261 18 1 0.000026535 0.000476759 0.000139373 19 1 0.000187363 0.000126181 0.000025168 20 1 -0.000092629 0.000042017 0.000125416 21 6 0.000103560 -0.000193133 -0.000269767 22 8 0.000495765 -0.000024604 0.000238769 23 8 -0.000438301 0.000320288 -0.000135570 24 1 -0.000060604 -0.000086014 -0.000098575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688751 RMS 0.000204048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809957 RMS 0.000183066 Search for a local minimum. Step number 42 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 31 32 34 33 40 41 42 DE= -5.25D-05 DEPred=-6.93D-05 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 8.4090D-02 1.2579D+00 Trust test= 7.59D-01 RLast= 4.19D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 -1 -1 -1 -1 -1 1 0 1 -1 0 -1 0 -1 1 -1 0 ITU= 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 Eigenvalues --- 0.00004 0.00061 0.00192 0.00641 0.01851 Eigenvalues --- 0.02148 0.02526 0.02722 0.02772 0.02802 Eigenvalues --- 0.02831 0.02840 0.02846 0.03001 0.03925 Eigenvalues --- 0.04369 0.04805 0.04999 0.05371 0.06238 Eigenvalues --- 0.06652 0.07586 0.09618 0.10800 0.12358 Eigenvalues --- 0.15108 0.15498 0.15842 0.15970 0.16004 Eigenvalues --- 0.16107 0.16474 0.16878 0.17808 0.21315 Eigenvalues --- 0.21709 0.22635 0.23482 0.23998 0.24976 Eigenvalues --- 0.25791 0.27447 0.28730 0.29673 0.31224 Eigenvalues --- 0.31496 0.32144 0.32174 0.32347 0.33141 Eigenvalues --- 0.33261 0.33319 0.33465 0.35831 0.42794 Eigenvalues --- 0.49280 0.50415 0.52509 0.52893 0.53217 Eigenvalues --- 0.54775 0.55760 0.56406 0.56727 0.74235 Eigenvalues --- 0.94092 Eigenvalue 1 is 4.19D-05 Eigenvector: D11 D12 D17 D18 D14 1 0.32277 0.31637 0.31271 0.30631 0.27942 D15 D10 D16 D13 D19 1 0.27303 0.26898 0.25892 0.22564 -0.21449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 RFO step: Lambda=-1.25068884D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48578 -0.28840 -0.19739 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.09661358 RMS(Int)= 0.00749380 Iteration 2 RMS(Cart)= 0.00827477 RMS(Int)= 0.00006254 Iteration 3 RMS(Cart)= 0.00005981 RMS(Int)= 0.00003965 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91626 0.00050 0.00035 0.00451 0.00485 2.92111 R2 2.86207 -0.00005 -0.00026 -0.00083 -0.00110 2.86097 R3 2.97213 0.00000 -0.00011 -0.00405 -0.00416 2.96797 R4 2.06152 -0.00006 -0.00025 -0.00151 -0.00176 2.05976 R5 2.86138 0.00011 0.00017 -0.00184 -0.00166 2.85972 R6 2.07586 -0.00011 0.00034 -0.00084 -0.00050 2.07536 R7 2.07261 -0.00002 0.00011 0.00005 0.00016 2.07277 R8 2.64334 0.00018 -0.00033 0.00167 0.00134 2.64468 R9 2.65102 0.00012 -0.00006 0.00110 0.00104 2.65206 R10 2.63668 -0.00001 0.00008 0.00030 0.00038 2.63706 R11 2.05439 -0.00020 0.00055 -0.00101 -0.00046 2.05393 R12 2.64365 -0.00004 -0.00026 0.00027 0.00001 2.64366 R13 2.05584 -0.00006 0.00005 -0.00025 -0.00021 2.05564 R14 2.64635 -0.00024 0.00013 -0.00015 -0.00001 2.64634 R15 2.58616 -0.00004 -0.00003 -0.00042 -0.00045 2.58571 R16 2.63218 -0.00020 -0.00017 -0.00051 -0.00068 2.63150 R17 2.05212 -0.00003 0.00008 -0.00033 -0.00024 2.05187 R18 2.05629 -0.00012 0.00012 -0.00106 -0.00094 2.05535 R19 1.83530 0.00001 -0.00002 0.00006 0.00004 1.83534 R20 2.02057 -0.00049 -0.00093 -0.00601 -0.00694 2.01363 R21 1.93353 -0.00007 0.00012 0.00206 0.00218 1.93571 R22 1.93179 -0.00006 -0.00010 0.00257 0.00248 1.93426 R23 2.40341 -0.00047 0.00033 -0.00261 -0.00228 2.40113 R24 2.34486 -0.00052 0.00012 -0.00046 -0.00034 2.34452 A1 1.91181 -0.00034 -0.00426 -0.00908 -0.01341 1.89841 A2 1.97860 0.00011 -0.00296 -0.00948 -0.01252 1.96608 A3 1.92922 0.00016 0.00033 0.00445 0.00488 1.93410 A4 1.81754 0.00050 -0.00063 0.00209 0.00122 1.81877 A5 1.89151 -0.00016 0.00411 0.00700 0.01110 1.90262 A6 1.93027 -0.00027 0.00363 0.00530 0.00891 1.93918 A7 1.99439 0.00081 -0.00044 0.00572 0.00527 1.99966 A8 1.88386 -0.00028 0.00009 -0.00154 -0.00147 1.88238 A9 1.89613 -0.00023 0.00024 -0.00513 -0.00489 1.89124 A10 1.89973 -0.00021 0.00034 0.00455 0.00488 1.90460 A11 1.91899 -0.00025 -0.00002 -0.00398 -0.00399 1.91500 A12 1.86625 0.00011 -0.00018 0.00011 -0.00007 1.86618 A13 2.11796 0.00001 -0.00034 -0.00229 -0.00264 2.11533 A14 2.10624 0.00016 0.00017 0.00332 0.00349 2.10973 A15 2.05875 -0.00017 0.00017 -0.00102 -0.00085 2.05790 A16 2.11931 -0.00007 0.00010 0.00000 0.00009 2.11941 A17 2.08799 -0.00011 0.00053 -0.00077 -0.00024 2.08775 A18 2.07587 0.00018 -0.00063 0.00077 0.00014 2.07601 A19 2.08986 0.00012 -0.00023 0.00066 0.00043 2.09029 A20 2.09753 -0.00002 0.00003 -0.00032 -0.00028 2.09724 A21 2.09580 -0.00010 0.00020 -0.00035 -0.00015 2.09565 A22 2.08961 -0.00007 0.00014 -0.00087 -0.00073 2.08888 A23 2.14346 0.00003 0.00007 0.00045 0.00052 2.14399 A24 2.05010 0.00004 -0.00021 0.00042 0.00021 2.05030 A25 2.08937 0.00009 0.00002 0.00098 0.00100 2.09037 A26 2.08093 -0.00008 0.00002 -0.00116 -0.00114 2.07979 A27 2.11285 -0.00001 -0.00005 0.00018 0.00013 2.11298 A28 2.11945 0.00010 -0.00020 0.00026 0.00006 2.11951 A29 2.08727 0.00013 -0.00013 0.00256 0.00243 2.08970 A30 2.07645 -0.00024 0.00033 -0.00283 -0.00250 2.07395 A31 1.90674 -0.00007 0.00006 -0.00002 0.00003 1.90677 A32 1.73723 0.00020 -0.00012 0.01148 0.01124 1.74848 A33 1.99924 -0.00028 0.00311 0.00183 0.00487 2.00411 A34 1.97439 0.00013 -0.00274 -0.00667 -0.00941 1.96498 A35 1.95003 0.00005 0.00528 0.01059 0.01567 1.96570 A36 1.91220 -0.00005 -0.00533 -0.01504 -0.02038 1.89182 A37 1.88712 -0.00002 -0.00032 -0.00196 -0.00227 1.88485 A38 1.98442 0.00049 -0.00116 0.00070 -0.00049 1.98393 A39 2.04179 -0.00038 0.00060 -0.00471 -0.00415 2.03764 A40 2.25685 -0.00011 0.00055 0.00382 0.00434 2.26120 D1 -2.99500 0.00026 -0.01759 -0.07598 -0.09351 -3.08851 D2 -0.87922 0.00033 -0.01738 -0.06757 -0.08489 -0.96411 D3 1.13849 0.00019 -0.01742 -0.07091 -0.08827 1.05022 D4 1.26663 -0.00020 -0.01215 -0.06695 -0.07916 1.18747 D5 -2.90077 -0.00014 -0.01194 -0.05854 -0.07054 -2.97131 D6 -0.88306 -0.00027 -0.01198 -0.06188 -0.07392 -0.95698 D7 -0.91194 -0.00005 -0.01498 -0.07031 -0.08529 -0.99724 D8 1.20384 0.00001 -0.01478 -0.06190 -0.07667 1.12717 D9 -3.06163 -0.00012 -0.01482 -0.06524 -0.08006 3.14150 D10 -1.91673 -0.00009 0.04441 0.12953 0.17387 -1.74286 D11 0.16550 -0.00004 0.05194 0.15002 0.20199 0.36749 D12 2.33905 -0.00020 0.05178 0.14318 0.19493 2.53398 D13 0.20485 0.00014 0.03831 0.11489 0.15314 0.35798 D14 2.28708 0.00020 0.04584 0.13538 0.18126 2.46834 D15 -1.82255 0.00004 0.04567 0.12854 0.17420 -1.64836 D16 2.26033 0.00002 0.04401 0.12526 0.16926 2.42959 D17 -1.94062 0.00007 0.05154 0.14575 0.19738 -1.74324 D18 0.23293 -0.00009 0.05138 0.13891 0.19032 0.42325 D19 1.85850 -0.00014 -0.04204 -0.14164 -0.18367 1.67483 D20 -1.26779 -0.00017 -0.04110 -0.12994 -0.17103 -1.43882 D21 -0.21811 -0.00010 -0.03486 -0.12698 -0.16183 -0.37994 D22 2.93879 -0.00013 -0.03393 -0.11528 -0.14919 2.78959 D23 -2.24668 -0.00006 -0.04097 -0.13874 -0.17973 -2.42641 D24 0.91022 -0.00009 -0.04004 -0.12704 -0.16710 0.74312 D25 -1.83154 -0.00003 -0.01593 0.02362 0.00770 -1.82385 D26 1.33373 0.00001 -0.01534 0.02287 0.00754 1.34127 D27 2.34465 -0.00007 -0.01600 0.01848 0.00247 2.34712 D28 -0.77326 -0.00002 -0.01541 0.01773 0.00231 -0.77095 D29 0.30573 0.00006 -0.01596 0.01796 0.00200 0.30773 D30 -2.81218 0.00010 -0.01537 0.01721 0.00184 -2.81034 D31 -3.12110 0.00001 -0.00003 0.00165 0.00162 -3.11948 D32 0.01693 0.00009 -0.00275 0.00138 -0.00137 0.01556 D33 -0.00256 -0.00003 -0.00060 0.00243 0.00183 -0.00073 D34 3.13547 0.00005 -0.00332 0.00216 -0.00116 3.13431 D35 3.12565 -0.00001 0.00003 -0.00142 -0.00138 3.12427 D36 -0.00991 0.00001 -0.00052 0.00045 -0.00007 -0.00997 D37 0.00695 0.00003 0.00061 -0.00212 -0.00151 0.00545 D38 -3.12861 0.00005 0.00006 -0.00025 -0.00019 -3.12879 D39 -0.00271 0.00002 0.00013 -0.00034 -0.00021 -0.00292 D40 3.13745 0.00003 -0.00017 -0.00193 -0.00210 3.13535 D41 -3.14076 -0.00006 0.00284 -0.00008 0.00276 -3.13801 D42 -0.00060 -0.00005 0.00253 -0.00166 0.00087 0.00027 D43 0.00374 -0.00001 0.00034 -0.00212 -0.00177 0.00197 D44 3.13887 0.00001 -0.00039 -0.00129 -0.00168 3.13720 D45 -3.13643 -0.00002 0.00065 -0.00053 0.00011 -3.13631 D46 -0.00129 0.00000 -0.00009 0.00030 0.00021 -0.00108 D47 0.00054 0.00001 -0.00034 0.00242 0.00209 0.00263 D48 3.13229 0.00001 -0.00051 0.00199 0.00148 3.13377 D49 -3.13493 -0.00001 0.00036 0.00164 0.00200 -3.13294 D50 -0.00319 -0.00001 0.00019 0.00120 0.00139 -0.00180 D51 0.00653 -0.00004 0.00168 -0.00476 -0.00308 0.00345 D52 -3.14138 -0.00002 0.00096 -0.00395 -0.00299 3.13881 D53 -0.00601 -0.00002 -0.00015 -0.00028 -0.00043 -0.00644 D54 3.12958 -0.00003 0.00039 -0.00212 -0.00172 3.12786 D55 -3.13757 -0.00002 0.00002 0.00017 0.00019 -3.13738 D56 -0.00198 -0.00003 0.00057 -0.00167 -0.00110 -0.00308 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.418801 0.001800 NO RMS Displacement 0.096891 0.001200 NO Predicted change in Energy=-8.806557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043856 0.129836 -0.022256 2 6 0 -0.006666 0.164391 1.522697 3 6 0 1.381401 0.088039 2.120617 4 6 0 1.853085 -1.090435 2.709963 5 6 0 3.122309 -1.158615 3.285955 6 6 0 3.950734 -0.031350 3.276513 7 6 0 3.497785 1.157258 2.690754 8 6 0 2.226168 1.208711 2.125529 9 1 0 1.884923 2.143351 1.686245 10 1 0 4.144893 2.029157 2.694651 11 8 0 5.203405 -0.026424 3.827000 12 1 0 5.393346 -0.903441 4.198526 13 1 0 3.465868 -2.083716 3.743618 14 1 0 1.219226 -1.973183 2.727730 15 1 0 -0.488903 1.095092 1.850353 16 1 0 -0.618935 -0.663039 1.901630 17 7 0 -1.478585 0.288858 -0.478704 18 1 0 -1.725719 -0.727769 -0.680763 19 1 0 -2.104143 0.717057 0.210193 20 1 0 -1.557266 0.819738 -1.350292 21 6 0 0.394802 -1.260339 -0.606828 22 8 0 -0.578999 -2.031488 -0.874275 23 8 0 1.614418 -1.462050 -0.712182 24 1 0 0.554099 0.938588 -0.442288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545787 0.000000 3 C 2.573909 1.513297 0.000000 4 C 3.542946 2.538280 1.399505 0.000000 5 C 4.756991 3.827520 2.437810 1.395473 0.000000 6 C 5.183108 4.333036 2.819898 2.417182 1.398965 7 C 4.578126 3.825090 2.438723 2.785234 2.420437 8 C 3.306050 2.537629 1.403412 2.401422 2.784581 9 H 3.270078 2.742469 2.160214 3.392106 3.872102 10 H 5.341781 4.699603 3.425543 3.870978 3.399589 11 O 6.509604 5.700094 4.187191 3.688433 2.430134 12 H 6.960304 6.120495 4.625629 3.845027 2.460795 13 H 5.603551 4.695207 3.419891 2.157804 1.087797 14 H 3.685171 2.743017 2.154883 1.086894 2.144029 15 H 2.153243 1.098233 2.141316 3.316680 4.492326 16 H 2.158867 1.096861 2.147886 2.635707 4.019808 17 N 1.513962 2.487497 3.869924 4.813530 6.118501 18 H 1.999445 2.933655 4.262331 4.943317 6.278841 19 H 2.154911 2.535254 4.024226 5.017522 6.347775 20 H 2.128392 3.329850 4.606338 5.636038 6.878014 21 C 1.570583 2.593435 3.198508 3.627197 4.754303 22 O 2.384037 3.300746 4.159920 4.432536 5.636408 23 O 2.399994 3.204358 3.237564 3.450527 4.283795 24 H 1.089980 2.185178 2.824242 3.967491 4.989364 6 7 8 9 10 6 C 0.000000 7 C 1.400381 0.000000 8 C 2.415915 1.392528 0.000000 9 H 3.394975 2.140734 1.087644 0.000000 10 H 2.149872 1.085805 2.162992 2.477375 0.000000 11 O 1.368301 2.366707 3.644791 4.505894 2.574505 12 H 1.921401 3.180096 4.334688 5.282379 3.524260 13 H 2.159974 3.407852 3.872357 4.959866 4.298504 14 H 3.396029 3.872061 3.391317 4.298104 4.957756 15 H 4.797205 4.074778 2.731345 2.600160 4.801810 16 H 4.813648 4.569855 3.412945 3.767164 5.529092 17 N 6.609213 5.963542 4.620969 4.409006 6.687475 18 H 6.954650 6.496572 5.219449 5.184862 7.311508 19 H 6.828174 6.142357 4.760444 4.486166 6.851612 20 H 7.243600 6.480548 5.152379 4.777151 7.094989 21 C 5.406977 5.132964 4.112893 4.366205 5.981950 22 O 6.461275 6.284719 5.231317 5.482377 7.179222 23 O 4.838901 4.689117 3.944593 4.338726 5.495302 24 H 5.129073 4.304539 3.076113 2.784457 4.891168 11 12 13 14 15 11 O 0.000000 12 H 0.971220 0.000000 13 H 2.694150 2.305464 0.000000 14 H 4.568583 4.553116 2.468126 0.000000 15 H 6.129217 6.641453 5.415670 3.619642 0.000000 16 H 6.165385 6.440578 4.700729 2.403696 1.763679 17 N 7.955343 8.397708 6.921324 4.761957 2.655935 18 H 8.296058 8.632463 6.954589 4.673498 3.355456 19 H 8.187449 8.645528 7.166201 4.961871 2.332817 20 H 8.557279 9.059235 7.720741 5.669178 3.385462 21 C 6.656129 6.942928 5.388486 3.508147 3.516636 22 O 7.717414 7.916736 6.139105 4.026345 4.148159 23 O 5.962049 6.221527 4.865027 3.500061 4.186827 24 H 6.385462 6.953312 5.927439 4.355436 2.523599 16 17 18 19 20 16 H 0.000000 17 N 2.703904 0.000000 18 H 2.810323 1.065568 0.000000 19 H 2.640353 1.024332 1.739118 0.000000 20 H 3.695144 1.023567 1.694528 1.656724 0.000000 21 C 2.770702 2.434339 2.187625 3.289732 2.947885 22 O 3.095141 2.519869 1.747025 3.325152 3.051735 23 O 3.529632 3.561862 3.420040 4.407605 3.958955 24 H 3.071673 2.134310 2.833935 2.746098 2.301403 21 22 23 24 21 C 0.000000 22 O 1.270624 0.000000 23 O 1.240666 2.271918 0.000000 24 H 2.210821 3.208095 2.638216 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061130 -0.599270 -0.316290 2 6 0 1.041119 -0.967101 0.785406 3 6 0 -0.388192 -0.579151 0.474549 4 6 0 -0.990399 0.523748 1.090647 5 6 0 -2.316231 0.870384 0.827295 6 6 0 -3.067769 0.107731 -0.073068 7 6 0 -2.483251 -0.999171 -0.700900 8 6 0 -1.160590 -1.333659 -0.421935 9 1 0 -0.725944 -2.203989 -0.908328 10 1 0 -3.076529 -1.589509 -1.392632 11 8 0 -4.372978 0.387601 -0.373649 12 1 0 -4.655750 1.170966 0.126001 13 1 0 -2.765468 1.728569 1.322276 14 1 0 -0.419821 1.123484 1.794987 15 1 0 1.093068 -2.052658 0.943461 16 1 0 1.358094 -0.492517 1.722104 17 7 0 3.426120 -1.110221 0.093359 18 1 0 3.858287 -0.211921 0.469818 19 1 0 3.412950 -1.862601 0.788346 20 1 0 3.983171 -1.426810 -0.704861 21 6 0 2.258577 0.951818 -0.464175 22 8 0 3.257421 1.402536 0.178981 23 8 0 1.421221 1.558446 -1.149805 24 1 0 1.783431 -1.052110 -1.268066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8517688 0.4041561 0.3721661 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.7983031042 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004081 -0.000669 -0.004440 Ang= -0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10909947. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 661. Iteration 1 A*A^-1 deviation from orthogonality is 1.00D-14 for 1522 1041. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-11 for 1859 1828. Error on total polarization charges = 0.00587 SCF Done: E(RB3LYP) = -630.014844117 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0094 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000159822 -0.001451960 0.001073667 2 6 -0.000974396 0.000350604 -0.000675948 3 6 0.000465521 0.000130401 -0.000309307 4 6 0.000050581 0.000270550 0.000262920 5 6 0.000069941 0.000115888 -0.000107669 6 6 -0.000118022 -0.000089592 -0.000024091 7 6 -0.000037501 -0.000141477 0.000046961 8 6 0.000083250 -0.000227927 0.000191819 9 1 -0.000184865 0.000089125 -0.000100539 10 1 -0.000005470 0.000089143 -0.000032539 11 8 -0.000064341 0.000009711 -0.000103713 12 1 0.000016110 -0.000044248 0.000009406 13 1 0.000000395 0.000013831 -0.000027621 14 1 -0.000095446 -0.000106498 -0.000094343 15 1 -0.000013151 0.000139317 0.000183350 16 1 0.000031224 -0.000165144 -0.000343588 17 7 -0.000019684 -0.001903171 -0.001094378 18 1 0.000698836 0.002849481 0.001010920 19 1 0.000242825 -0.001084385 -0.000225446 20 1 0.000157376 -0.000078319 0.000591442 21 6 -0.000581255 -0.000399620 0.000573839 22 8 -0.000341167 0.001650091 -0.000107584 23 8 0.000930555 -0.000319202 -0.000167962 24 1 -0.000471142 0.000303401 -0.000529593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849481 RMS 0.000614124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003066660 RMS 0.000494545 Search for a local minimum. Step number 43 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 42 43 DE= 1.71D-04 DEPred=-8.81D-05 R=-1.94D+00 Trust test=-1.94D+00 RLast= 7.30D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 0 -1 -1 -1 -1 -1 -1 1 0 1 -1 0 -1 0 -1 1 -1 ITU= 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 Eigenvalues --- 0.00018 0.00079 0.00154 0.00772 0.01767 Eigenvalues --- 0.02042 0.02325 0.02613 0.02723 0.02801 Eigenvalues --- 0.02828 0.02838 0.02844 0.02858 0.03894 Eigenvalues --- 0.04074 0.04572 0.04910 0.05400 0.06175 Eigenvalues --- 0.06629 0.07352 0.09637 0.10901 0.12616 Eigenvalues --- 0.15067 0.15296 0.15767 0.15918 0.15991 Eigenvalues --- 0.16093 0.16180 0.16555 0.18862 0.20936 Eigenvalues --- 0.21717 0.22647 0.23105 0.23901 0.24940 Eigenvalues --- 0.25872 0.27396 0.28422 0.29739 0.30973 Eigenvalues --- 0.31369 0.31999 0.32185 0.32196 0.33061 Eigenvalues --- 0.33259 0.33305 0.33454 0.36112 0.41475 Eigenvalues --- 0.48986 0.50407 0.52099 0.52894 0.53212 Eigenvalues --- 0.54826 0.55685 0.56405 0.56772 0.74503 Eigenvalues --- 0.93710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 RFO step: Lambda=-7.48489491D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16893 0.92378 0.03072 -0.12344 Iteration 1 RMS(Cart)= 0.07828940 RMS(Int)= 0.00587299 Iteration 2 RMS(Cart)= 0.00629114 RMS(Int)= 0.00004274 Iteration 3 RMS(Cart)= 0.00004145 RMS(Int)= 0.00002346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92111 -0.00115 -0.00360 0.00116 -0.00244 2.91868 R2 2.86097 -0.00113 0.00093 0.00149 0.00242 2.86340 R3 2.96797 -0.00091 0.00350 0.00032 0.00382 2.97179 R4 2.05976 0.00017 0.00140 0.00019 0.00159 2.06135 R5 2.85972 0.00004 0.00168 -0.00150 0.00018 2.85989 R6 2.07536 0.00018 0.00057 -0.00019 0.00038 2.07574 R7 2.07277 -0.00002 -0.00012 0.00059 0.00047 2.07324 R8 2.64468 -0.00018 -0.00127 0.00060 -0.00067 2.64401 R9 2.65206 -0.00026 -0.00088 -0.00018 -0.00106 2.65101 R10 2.63706 -0.00008 -0.00030 -0.00067 -0.00096 2.63610 R11 2.05393 0.00014 0.00055 -0.00022 0.00033 2.05426 R12 2.64366 -0.00015 -0.00014 -0.00002 -0.00016 2.64350 R13 2.05564 -0.00003 0.00018 0.00010 0.00028 2.05592 R14 2.64634 -0.00007 0.00000 -0.00058 -0.00058 2.64575 R15 2.58571 -0.00008 0.00035 -0.00017 0.00018 2.58590 R16 2.63150 -0.00014 0.00047 -0.00028 0.00018 2.63168 R17 2.05187 0.00007 0.00024 0.00009 0.00033 2.05220 R18 2.05535 0.00018 0.00083 -0.00012 0.00071 2.05606 R19 1.83534 0.00004 -0.00004 0.00003 -0.00001 1.83533 R20 2.01363 -0.00307 0.00528 0.00154 0.00683 2.02046 R21 1.93571 -0.00076 -0.00172 -0.00103 -0.00275 1.93296 R22 1.93426 -0.00056 -0.00217 -0.00078 -0.00295 1.93131 R23 2.40113 -0.00071 0.00204 -0.00130 0.00074 2.40187 R24 2.34452 0.00098 0.00029 0.00016 0.00045 2.34497 A1 1.89841 -0.00003 0.00976 -0.00148 0.00819 1.90659 A2 1.96608 0.00058 0.01014 0.00762 0.01771 1.98379 A3 1.93410 -0.00008 -0.00455 0.00081 -0.00370 1.93040 A4 1.81877 -0.00076 -0.00107 0.00427 0.00310 1.82187 A5 1.90262 0.00001 -0.00798 -0.00412 -0.01210 1.89051 A6 1.93918 0.00022 -0.00637 -0.00722 -0.01358 1.92560 A7 1.99966 -0.00100 -0.00414 0.00769 0.00355 2.00321 A8 1.88238 0.00045 0.00097 -0.00381 -0.00281 1.87957 A9 1.89124 -0.00001 0.00469 -0.00220 0.00248 1.89372 A10 1.90460 0.00009 -0.00459 0.00110 -0.00348 1.90112 A11 1.91500 0.00057 0.00351 -0.00288 0.00061 1.91561 A12 1.86618 -0.00004 -0.00026 -0.00041 -0.00066 1.86552 A13 2.11533 0.00021 0.00237 -0.00239 -0.00002 2.11530 A14 2.10973 -0.00028 -0.00307 0.00271 -0.00037 2.10935 A15 2.05790 0.00008 0.00068 -0.00038 0.00031 2.05821 A16 2.11941 -0.00006 -0.00003 0.00001 -0.00003 2.11938 A17 2.08775 -0.00003 0.00032 -0.00095 -0.00063 2.08712 A18 2.07601 0.00009 -0.00028 0.00096 0.00068 2.07669 A19 2.09029 0.00000 -0.00040 0.00040 0.00000 2.09029 A20 2.09724 0.00000 0.00023 0.00016 0.00038 2.09763 A21 2.09565 0.00000 0.00018 -0.00056 -0.00038 2.09526 A22 2.08888 0.00003 0.00063 -0.00058 0.00005 2.08893 A23 2.14399 -0.00001 -0.00039 -0.00040 -0.00079 2.14320 A24 2.05030 -0.00001 -0.00024 0.00098 0.00074 2.05104 A25 2.09037 -0.00007 -0.00085 0.00060 -0.00025 2.09012 A26 2.07979 0.00011 0.00098 -0.00040 0.00058 2.08037 A27 2.11298 -0.00004 -0.00013 -0.00020 -0.00033 2.11266 A28 2.11951 0.00003 -0.00004 -0.00007 -0.00010 2.11941 A29 2.08970 -0.00016 -0.00207 0.00169 -0.00038 2.08932 A30 2.07395 0.00013 0.00212 -0.00163 0.00049 2.07444 A31 1.90677 0.00001 -0.00003 -0.00060 -0.00063 1.90614 A32 1.74848 -0.00027 -0.00931 0.00135 -0.00805 1.74042 A33 2.00411 0.00008 -0.00293 -0.00391 -0.00688 1.99723 A34 1.96498 -0.00004 0.00662 0.00511 0.01171 1.97669 A35 1.96570 -0.00029 -0.01106 -0.01061 -0.02178 1.94392 A36 1.89182 0.00031 0.01541 0.00771 0.02306 1.91488 A37 1.88485 0.00018 0.00154 0.00080 0.00235 1.88720 A38 1.98393 -0.00229 0.00001 0.00495 0.00494 1.98887 A39 2.03764 0.00138 0.00378 -0.00431 -0.00056 2.03709 A40 2.26120 0.00093 -0.00354 -0.00047 -0.00404 2.25716 D1 -3.08851 0.00000 0.07764 -0.01884 0.05883 -3.02969 D2 -0.96411 -0.00022 0.06976 -0.01515 0.05463 -0.90947 D3 1.05022 -0.00004 0.07240 -0.01874 0.05366 1.10388 D4 1.18747 0.00061 0.06687 -0.02749 0.03937 1.22684 D5 -2.97131 0.00039 0.05899 -0.02380 0.03518 -2.93613 D6 -0.95698 0.00057 0.06162 -0.02739 0.03421 -0.92277 D7 -0.99724 -0.00006 0.07118 -0.02435 0.04683 -0.95041 D8 1.12717 -0.00028 0.06330 -0.02066 0.04264 1.16981 D9 3.14150 -0.00010 0.06593 -0.02425 0.04167 -3.10002 D10 -1.74286 -0.00001 -0.13104 -0.04407 -0.17512 -1.91798 D11 0.36749 -0.00049 -0.15159 -0.05788 -0.20943 0.15806 D12 2.53398 -0.00021 -0.14629 -0.05568 -0.20200 2.33198 D13 0.35798 0.00024 -0.11487 -0.03361 -0.14849 0.20949 D14 2.46834 -0.00024 -0.13543 -0.04741 -0.18280 2.28553 D15 -1.64836 0.00005 -0.13013 -0.04522 -0.17537 -1.82372 D16 2.42959 0.00010 -0.12655 -0.04168 -0.16825 2.26135 D17 -1.74324 -0.00038 -0.14711 -0.05549 -0.20256 -1.94580 D18 0.42325 -0.00010 -0.14181 -0.05329 -0.19512 0.22813 D19 1.67483 0.00028 0.13999 0.01326 0.15329 1.82813 D20 -1.43882 -0.00023 0.12907 0.00759 0.13670 -1.30211 D21 -0.37994 0.00048 0.12370 0.00860 0.13227 -0.24767 D22 2.78959 -0.00003 0.11278 0.00292 0.11569 2.90528 D23 -2.42641 0.00079 0.13668 0.01452 0.15118 -2.27523 D24 0.74312 0.00028 0.12577 0.00885 0.13459 0.87772 D25 -1.82385 0.00007 -0.01572 -0.01510 -0.03083 -1.85468 D26 1.34127 0.00003 -0.01473 -0.01183 -0.02658 1.31469 D27 2.34712 0.00011 -0.01082 -0.01622 -0.02702 2.32009 D28 -0.77095 0.00006 -0.00983 -0.01295 -0.02276 -0.79372 D29 0.30773 -0.00022 -0.00985 -0.01472 -0.02457 0.28317 D30 -2.81034 -0.00026 -0.00885 -0.01145 -0.02031 -2.83064 D31 -3.11948 -0.00013 -0.00077 0.00234 0.00157 -3.11791 D32 0.01556 -0.00002 0.00066 0.00600 0.00666 0.02222 D33 -0.00073 -0.00009 -0.00179 -0.00079 -0.00258 -0.00331 D34 3.13431 0.00002 -0.00035 0.00287 0.00251 3.13682 D35 3.12427 0.00012 0.00068 -0.00147 -0.00079 3.12348 D36 -0.00997 0.00005 -0.00068 -0.00077 -0.00145 -0.01143 D37 0.00545 0.00008 0.00162 0.00172 0.00334 0.00878 D38 -3.12879 0.00000 0.00026 0.00242 0.00267 -3.12612 D39 -0.00292 0.00004 0.00018 -0.00044 -0.00026 -0.00318 D40 3.13535 0.00007 0.00160 -0.00001 0.00160 3.13695 D41 -3.13801 -0.00007 -0.00124 -0.00407 -0.00531 3.13986 D42 0.00027 -0.00004 0.00018 -0.00364 -0.00346 -0.00319 D43 0.00197 0.00003 0.00163 0.00079 0.00242 0.00438 D44 3.13720 0.00005 0.00125 0.00175 0.00299 3.14019 D45 -3.13631 0.00000 0.00021 0.00035 0.00056 -3.13575 D46 -0.00108 0.00002 -0.00017 0.00131 0.00114 0.00006 D47 0.00263 -0.00004 -0.00180 0.00012 -0.00168 0.00095 D48 3.13377 0.00000 -0.00145 0.00044 -0.00101 3.13276 D49 -3.13294 -0.00006 -0.00143 -0.00079 -0.00222 -3.13516 D50 -0.00180 -0.00002 -0.00108 -0.00047 -0.00155 -0.00335 D51 0.00345 -0.00001 0.00322 -0.00400 -0.00078 0.00267 D52 3.13881 0.00001 0.00284 -0.00306 -0.00022 3.13859 D53 -0.00644 -0.00001 0.00015 -0.00140 -0.00125 -0.00769 D54 3.12786 0.00006 0.00149 -0.00208 -0.00059 3.12727 D55 -3.13738 -0.00006 -0.00021 -0.00172 -0.00193 -3.13932 D56 -0.00308 0.00001 0.00113 -0.00240 -0.00128 -0.00435 Item Value Threshold Converged? Maximum Force 0.003067 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.361600 0.001800 NO RMS Displacement 0.078554 0.001200 NO Predicted change in Energy=-2.455675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046095 0.099800 -0.014003 2 6 0 -0.001892 0.130627 1.529553 3 6 0 1.387985 0.072141 2.125517 4 6 0 1.863249 -1.089654 2.743557 5 6 0 3.132947 -1.140143 3.319088 6 6 0 3.958613 -0.011604 3.279798 7 6 0 3.501077 1.161326 2.667344 8 6 0 2.228117 1.195391 2.103589 9 1 0 1.882198 2.118583 1.643325 10 1 0 4.145455 2.035271 2.648676 11 8 0 5.213305 0.008187 3.825570 12 1 0 5.405202 -0.859579 4.217258 13 1 0 3.480413 -2.052968 3.798295 14 1 0 1.232828 -1.974508 2.779923 15 1 0 -0.492172 1.056682 1.859105 16 1 0 -0.604669 -0.702544 1.911829 17 7 0 -1.471425 0.322956 -0.477254 18 1 0 -1.695243 -0.653984 -0.849596 19 1 0 -2.119665 0.596574 0.265173 20 1 0 -1.547630 1.006007 -1.233648 21 6 0 0.351297 -1.291880 -0.629140 22 8 0 -0.635351 -1.963805 -1.065625 23 8 0 1.556831 -1.585549 -0.612169 24 1 0 0.578015 0.890902 -0.431778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544496 0.000000 3 C 2.575829 1.513390 0.000000 4 C 3.558726 2.538039 1.399148 0.000000 5 C 4.770039 3.826814 2.437035 1.394962 0.000000 6 C 5.186446 4.332341 2.819132 2.416671 1.398882 7 C 4.571530 3.824617 2.438249 2.784815 2.420134 8 C 3.294929 2.536963 1.402852 2.400857 2.784040 9 H 3.246619 2.741296 2.159787 3.391703 3.871932 10 H 5.329634 4.698998 3.425086 3.870739 3.399688 11 O 6.512450 5.699558 4.186567 3.687666 2.429625 12 H 6.967110 6.118899 4.624015 3.843197 2.459383 13 H 5.621769 4.694862 3.419434 2.157700 1.087944 14 H 3.707347 2.742180 2.154320 1.087070 2.144135 15 H 2.150149 1.098434 2.138992 3.307116 4.483200 16 H 2.159766 1.097109 2.148597 2.632915 4.017667 17 N 1.515244 2.494753 3.874732 4.846559 6.144356 18 H 1.996521 3.023806 4.345670 5.075768 6.397320 19 H 2.150445 2.510125 4.004937 4.984912 6.319218 20 H 2.136200 3.284947 4.557843 5.643053 6.873221 21 C 1.572606 2.609257 3.243980 3.701618 4.832091 22 O 2.389895 3.394535 4.292127 4.638643 5.839880 23 O 2.401578 3.156240 3.204898 3.405980 4.258792 24 H 1.090822 2.182001 2.804670 3.956915 4.972104 6 7 8 9 10 6 C 0.000000 7 C 1.400072 0.000000 8 C 2.415558 1.392626 0.000000 9 H 3.395179 2.141431 1.088020 0.000000 10 H 2.150098 1.085979 2.163031 2.477903 0.000000 11 O 1.368398 2.367054 3.644999 4.506910 2.575743 12 H 1.921071 3.179934 4.334093 5.282626 3.525275 13 H 2.159788 3.407516 3.871965 4.959842 4.298558 14 H 3.395993 3.871832 3.390618 4.297317 4.957716 15 H 4.792607 4.075565 2.734773 2.609947 4.805064 16 H 4.813759 4.571866 3.415202 3.770326 5.531930 17 N 6.611557 5.942822 4.594399 4.355217 6.652278 18 H 7.030692 6.531918 5.247308 5.167191 7.320092 19 H 6.811997 6.138575 4.758315 4.497857 6.855848 20 H 7.192040 6.382108 5.042746 4.612865 6.967284 21 C 5.470981 5.177464 4.144488 4.374816 6.017445 22 O 6.618028 6.388391 5.312616 5.508389 7.255670 23 O 4.836659 4.699002 3.944565 4.348990 5.517646 24 H 5.100858 4.268720 3.040334 2.741194 4.850299 11 12 13 14 15 11 O 0.000000 12 H 0.971217 0.000000 13 H 2.692958 2.303154 0.000000 14 H 4.568222 4.551670 2.468780 0.000000 15 H 6.125258 6.634151 5.404795 3.607166 0.000000 16 H 6.165741 6.438805 4.697903 2.397473 1.763607 17 N 7.956066 8.409805 6.960319 4.816693 2.637398 18 H 8.368016 8.725342 7.095595 4.846730 3.422108 19 H 8.172825 8.623397 7.131893 4.916670 2.324017 20 H 8.503033 9.029654 7.743320 5.720417 3.268285 21 C 6.721141 7.015441 5.474742 3.586752 3.523996 22 O 7.875235 8.100398 6.372220 4.275330 4.206887 23 O 5.966852 6.217745 4.834340 3.429658 4.157763 24 H 6.355321 6.926720 5.914711 4.353662 2.533955 16 17 18 19 20 16 H 0.000000 17 N 2.740553 0.000000 18 H 2.969374 1.069179 0.000000 19 H 2.587353 1.022878 1.728218 0.000000 20 H 3.701668 1.022007 1.710220 1.655694 0.000000 21 C 2.778077 2.439893 2.154957 3.236001 3.041651 22 O 3.233722 2.504890 1.698726 3.244958 3.111312 23 O 3.438364 3.582028 3.391190 4.364403 4.091464 24 H 3.070880 2.127166 2.780098 2.801757 2.274778 21 22 23 24 21 C 0.000000 22 O 1.271014 0.000000 23 O 1.240904 2.270322 0.000000 24 H 2.203382 3.165971 2.668976 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049246 -0.588107 -0.292275 2 6 0 1.020939 -0.940751 0.804856 3 6 0 -0.407876 -0.561993 0.480232 4 6 0 -1.028876 0.525712 1.103829 5 6 0 -2.354460 0.862193 0.829007 6 6 0 -3.086788 0.104669 -0.091168 7 6 0 -2.484108 -0.988679 -0.724864 8 6 0 -1.161694 -1.313723 -0.433362 9 1 0 -0.712084 -2.174404 -0.924143 10 1 0 -3.062549 -1.576256 -1.431625 11 8 0 -4.390116 0.378184 -0.405867 12 1 0 -4.685489 1.152476 0.100581 13 1 0 -2.818619 1.709697 1.328922 14 1 0 -0.471098 1.124006 1.819823 15 1 0 1.072391 -2.024776 0.974563 16 1 0 1.329598 -0.456809 1.739831 17 7 0 3.400430 -1.158927 0.087766 18 1 0 3.923402 -0.252957 0.308815 19 1 0 3.382756 -1.785904 0.895767 20 1 0 3.863969 -1.645498 -0.682220 21 6 0 2.306036 0.955972 -0.443819 22 8 0 3.412421 1.345581 0.045665 23 8 0 1.416201 1.617457 -1.001021 24 1 0 1.752144 -1.018607 -1.249507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8792912 0.3983226 0.3662174 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.4062994309 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002354 0.000902 0.002764 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11024667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 5.07D-15 for 1599 1468. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 330. Iteration 1 A^-1*A deviation from orthogonality is 8.99D-11 for 1835 1804. Error on total polarization charges = 0.00583 SCF Done: E(RB3LYP) = -630.014997967 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000030439 -0.000476314 0.000122556 2 6 -0.000668917 0.000012235 -0.000194239 3 6 0.000158470 -0.000131862 -0.000313198 4 6 -0.000122328 -0.000079968 0.000020954 5 6 0.000286488 -0.000044314 0.000057412 6 6 -0.000025324 -0.000143292 0.000070260 7 6 0.000042670 0.000142123 -0.000033747 8 6 0.000101233 0.000123666 0.000038656 9 1 0.000005744 -0.000070282 -0.000001455 10 1 -0.000044314 -0.000021986 -0.000002397 11 8 -0.000008182 0.000076004 -0.000027718 12 1 0.000027526 -0.000025501 0.000020843 13 1 -0.000019448 0.000062282 -0.000085097 14 1 0.000010034 0.000043097 -0.000015500 15 1 -0.000008427 0.000006831 0.000101033 16 1 0.000078918 0.000079824 -0.000171439 17 7 0.000162876 -0.002530936 -0.000888639 18 1 0.000329420 0.001387822 0.000843668 19 1 -0.000079314 0.000313717 0.000145669 20 1 0.000000052 0.000082625 -0.000123867 21 6 0.000272551 0.000079878 -0.000149393 22 8 -0.000348626 0.001140585 0.000208291 23 8 -0.000056655 -0.000061932 0.000360195 24 1 -0.000064010 0.000035699 0.000017154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530936 RMS 0.000424324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692904 RMS 0.000327632 Search for a local minimum. Step number 44 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 31 34 33 41 42 43 44 DE= -1.54D-04 DEPred=-2.46D-04 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-01 DXNew= 8.4090D-02 2.0086D+00 Trust test= 6.27D-01 RLast= 6.70D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 0 -1 -1 -1 -1 -1 -1 1 0 1 -1 0 -1 0 -1 1 ITU= -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 Eigenvalues --- 0.00062 0.00106 0.00245 0.01122 0.01785 Eigenvalues --- 0.01881 0.02245 0.02541 0.02707 0.02744 Eigenvalues --- 0.02811 0.02837 0.02853 0.02857 0.03374 Eigenvalues --- 0.03755 0.04217 0.04936 0.05355 0.05537 Eigenvalues --- 0.06382 0.07395 0.09009 0.09722 0.12600 Eigenvalues --- 0.13255 0.15069 0.15828 0.15909 0.15989 Eigenvalues --- 0.16033 0.16123 0.16812 0.18856 0.20695 Eigenvalues --- 0.21626 0.22647 0.22979 0.23461 0.24205 Eigenvalues --- 0.24986 0.26017 0.27403 0.30270 0.30784 Eigenvalues --- 0.31066 0.32026 0.32078 0.32254 0.33037 Eigenvalues --- 0.33248 0.33304 0.33397 0.35794 0.42033 Eigenvalues --- 0.49174 0.50407 0.52373 0.53053 0.53264 Eigenvalues --- 0.55528 0.55863 0.56410 0.58161 0.74603 Eigenvalues --- 0.92880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.05759615D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14185 0.13055 0.36706 0.43770 -0.07716 Iteration 1 RMS(Cart)= 0.03232252 RMS(Int)= 0.00042203 Iteration 2 RMS(Cart)= 0.00055363 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91868 -0.00051 -0.00086 -0.00059 -0.00145 2.91723 R2 2.86340 -0.00050 -0.00081 -0.00142 -0.00223 2.86116 R3 2.97179 -0.00123 0.00002 -0.00154 -0.00152 2.97027 R4 2.06135 -0.00001 0.00013 0.00031 0.00044 2.06179 R5 2.85989 0.00026 0.00157 0.00021 0.00178 2.86167 R6 2.07574 0.00004 -0.00009 -0.00022 -0.00031 2.07543 R7 2.07324 -0.00016 -0.00066 0.00014 -0.00051 2.07272 R8 2.64401 0.00010 -0.00030 0.00012 -0.00018 2.64383 R9 2.65101 0.00012 0.00021 -0.00006 0.00015 2.65116 R10 2.63610 0.00026 0.00047 -0.00020 0.00027 2.63637 R11 2.05426 -0.00004 -0.00036 -0.00010 -0.00046 2.05381 R12 2.64350 -0.00001 0.00019 -0.00027 -0.00009 2.64342 R13 2.05592 -0.00009 -0.00015 -0.00021 -0.00036 2.05556 R14 2.64575 0.00007 0.00027 -0.00061 -0.00035 2.64541 R15 2.58590 0.00001 0.00017 -0.00013 0.00004 2.58594 R16 2.63168 -0.00003 0.00035 -0.00075 -0.00040 2.63128 R17 2.05220 -0.00005 -0.00014 0.00002 -0.00012 2.05208 R18 2.05606 -0.00006 0.00001 -0.00016 -0.00015 2.05591 R19 1.83533 0.00004 -0.00002 0.00005 0.00003 1.83537 R20 2.02046 -0.00163 -0.00062 -0.01026 -0.01088 2.00958 R21 1.93296 0.00024 0.00082 0.00008 0.00089 1.93385 R22 1.93131 0.00015 0.00059 -0.00074 -0.00016 1.93115 R23 2.40187 -0.00041 0.00088 -0.00168 -0.00080 2.40107 R24 2.34497 -0.00003 -0.00031 -0.00020 -0.00051 2.34446 A1 1.90659 0.00046 0.00577 -0.00555 0.00025 1.90684 A2 1.98379 0.00010 -0.00217 0.00358 0.00144 1.98523 A3 1.93040 -0.00018 -0.00217 0.00152 -0.00067 1.92973 A4 1.82187 -0.00077 -0.00273 0.00120 -0.00146 1.82041 A5 1.89051 0.00015 -0.00085 -0.00092 -0.00178 1.88873 A6 1.92560 0.00022 0.00221 -0.00021 0.00201 1.92761 A7 2.00321 -0.00086 -0.00558 0.00011 -0.00546 1.99775 A8 1.87957 0.00043 0.00268 -0.00039 0.00229 1.88186 A9 1.89372 0.00004 0.00270 -0.00140 0.00131 1.89503 A10 1.90112 0.00014 -0.00249 0.00045 -0.00203 1.89909 A11 1.91561 0.00040 0.00292 0.00048 0.00340 1.91901 A12 1.86552 -0.00010 0.00008 0.00079 0.00086 1.86638 A13 2.11530 0.00027 0.00296 0.00015 0.00310 2.11841 A14 2.10935 -0.00019 -0.00294 0.00003 -0.00291 2.10644 A15 2.05821 -0.00008 0.00003 -0.00012 -0.00009 2.05811 A16 2.11938 -0.00003 -0.00008 -0.00060 -0.00068 2.11870 A17 2.08712 -0.00001 0.00020 -0.00054 -0.00034 2.08678 A18 2.07669 0.00004 -0.00012 0.00114 0.00102 2.07771 A19 2.09029 0.00001 -0.00006 0.00066 0.00060 2.09089 A20 2.09763 -0.00002 -0.00020 -0.00021 -0.00041 2.09722 A21 2.09526 0.00000 0.00025 -0.00044 -0.00019 2.09507 A22 2.08893 0.00000 0.00033 -0.00035 -0.00002 2.08891 A23 2.14320 0.00008 0.00031 0.00028 0.00059 2.14379 A24 2.05104 -0.00009 -0.00064 0.00007 -0.00057 2.05047 A25 2.09012 -0.00001 -0.00060 0.00012 -0.00048 2.08964 A26 2.08037 0.00003 0.00038 -0.00018 0.00020 2.08057 A27 2.11266 -0.00002 0.00022 0.00007 0.00028 2.11294 A28 2.11941 0.00009 0.00039 0.00029 0.00068 2.12008 A29 2.08932 -0.00008 -0.00138 0.00062 -0.00076 2.08856 A30 2.07444 -0.00002 0.00100 -0.00090 0.00009 2.07453 A31 1.90614 0.00004 0.00042 0.00002 0.00044 1.90658 A32 1.74042 -0.00010 -0.00099 0.00389 0.00291 1.74334 A33 1.99723 -0.00005 0.00041 -0.00174 -0.00132 1.99591 A34 1.97669 0.00001 -0.00207 0.00057 -0.00150 1.97519 A35 1.94392 0.00005 0.00417 -0.00018 0.00402 1.94793 A36 1.91488 0.00013 -0.00063 -0.00311 -0.00373 1.91115 A37 1.88720 -0.00003 -0.00078 0.00055 -0.00023 1.88697 A38 1.98887 -0.00169 -0.00310 -0.00352 -0.00662 1.98225 A39 2.03709 0.00073 0.00344 0.00119 0.00464 2.04172 A40 2.25716 0.00096 -0.00039 0.00235 0.00197 2.25913 D1 -3.02969 -0.00026 0.04481 -0.01647 0.02832 -3.00136 D2 -0.90947 -0.00033 0.03995 -0.01610 0.02383 -0.88565 D3 1.10388 -0.00020 0.04284 -0.01610 0.02671 1.13060 D4 1.22684 0.00034 0.04558 -0.01648 0.02912 1.25596 D5 -2.93613 0.00027 0.04072 -0.01611 0.02462 -2.91151 D6 -0.92277 0.00040 0.04361 -0.01611 0.02751 -0.89526 D7 -0.95041 0.00010 0.04602 -0.02014 0.02588 -0.92453 D8 1.16981 0.00003 0.04115 -0.01978 0.02138 1.19119 D9 -3.10002 0.00016 0.04405 -0.01977 0.02427 -3.07575 D10 -1.91798 0.00023 -0.01039 0.00900 -0.00138 -1.91936 D11 0.15806 0.00021 -0.00581 0.01040 0.00459 0.16264 D12 2.33198 0.00013 -0.00828 0.01019 0.00191 2.33389 D13 0.20949 0.00015 -0.01143 0.01104 -0.00039 0.20911 D14 2.28553 0.00013 -0.00685 0.01243 0.00558 2.29111 D15 -1.82372 0.00005 -0.00933 0.01222 0.00290 -1.82082 D16 2.26135 0.00009 -0.01063 0.01098 0.00035 2.26170 D17 -1.94580 0.00006 -0.00605 0.01238 0.00632 -1.93948 D18 0.22813 -0.00001 -0.00852 0.01217 0.00364 0.23177 D19 1.82813 0.00023 0.03467 -0.01012 0.02454 1.85267 D20 -1.30211 0.00028 0.03717 -0.01171 0.02545 -1.27667 D21 -0.24767 0.00011 0.03048 -0.00607 0.02441 -0.22326 D22 2.90528 0.00016 0.03298 -0.00766 0.02532 2.93059 D23 -2.27523 0.00025 0.03187 -0.00554 0.02634 -2.24889 D24 0.87772 0.00030 0.03438 -0.00714 0.02725 0.90496 D25 -1.85468 0.00020 0.02139 0.00398 0.02536 -1.82932 D26 1.31469 0.00018 0.01918 0.00156 0.02074 1.33543 D27 2.32009 0.00012 0.02349 0.00408 0.02757 2.34766 D28 -0.79372 0.00011 0.02128 0.00166 0.02294 -0.77077 D29 0.28317 -0.00006 0.02318 0.00260 0.02578 0.30895 D30 -2.83064 -0.00007 0.02097 0.00018 0.02115 -2.80949 D31 -3.11791 -0.00004 -0.00098 -0.00527 -0.00625 -3.12416 D32 0.02222 0.00001 -0.00167 -0.00203 -0.00369 0.01853 D33 -0.00331 -0.00003 0.00112 -0.00292 -0.00179 -0.00510 D34 3.13682 0.00002 0.00044 0.00033 0.00076 3.13758 D35 3.12348 0.00000 0.00042 0.00509 0.00551 3.12899 D36 -0.01143 0.00001 0.00019 0.00337 0.00356 -0.00787 D37 0.00878 -0.00002 -0.00176 0.00274 0.00098 0.00977 D38 -3.12612 -0.00001 -0.00199 0.00103 -0.00097 -3.12709 D39 -0.00318 0.00006 0.00019 0.00138 0.00157 -0.00161 D40 3.13695 0.00005 0.00006 0.00143 0.00149 3.13844 D41 3.13986 0.00001 0.00087 -0.00184 -0.00097 3.13890 D42 -0.00319 0.00000 0.00074 -0.00179 -0.00105 -0.00424 D43 0.00438 -0.00004 -0.00091 0.00042 -0.00050 0.00389 D44 3.14019 -0.00003 -0.00112 0.00085 -0.00027 3.13992 D45 -3.13575 -0.00003 -0.00078 0.00036 -0.00041 -3.13616 D46 0.00006 -0.00002 -0.00099 0.00080 -0.00018 -0.00012 D47 0.00095 -0.00001 0.00029 -0.00058 -0.00029 0.00066 D48 3.13276 0.00000 0.00002 0.00021 0.00023 3.13299 D49 -3.13516 -0.00001 0.00048 -0.00100 -0.00052 -3.13567 D50 -0.00335 0.00000 0.00022 -0.00021 0.00001 -0.00334 D51 0.00267 -0.00001 0.00200 -0.00076 0.00124 0.00391 D52 3.13859 0.00000 0.00180 -0.00034 0.00146 3.14006 D53 -0.00769 0.00004 0.00107 -0.00103 0.00004 -0.00765 D54 3.12727 0.00002 0.00130 0.00067 0.00197 3.12924 D55 -3.13932 0.00003 0.00135 -0.00184 -0.00049 -3.13981 D56 -0.00435 0.00001 0.00157 -0.00013 0.00144 -0.00292 Item Value Threshold Converged? Maximum Force 0.001693 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.154994 0.001800 NO RMS Displacement 0.032315 0.001200 NO Predicted change in Energy=-5.279470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037978 0.081862 -0.010953 2 6 0 -0.005278 0.122779 1.531888 3 6 0 1.384336 0.069155 2.131307 4 6 0 1.874176 -1.095697 2.731744 5 6 0 3.146522 -1.139359 3.302313 6 6 0 3.958933 -0.000887 3.277561 7 6 0 3.486116 1.175443 2.683942 8 6 0 2.211453 1.202313 2.124185 9 1 0 1.853719 2.127279 1.676882 10 1 0 4.120158 2.057000 2.676209 11 8 0 5.215092 0.026067 3.819693 12 1 0 5.419561 -0.845191 4.197048 13 1 0 3.506177 -2.054960 3.766565 14 1 0 1.254300 -1.988097 2.755627 15 1 0 -0.494244 1.051965 1.853954 16 1 0 -0.610993 -0.706884 1.916365 17 7 0 -1.451708 0.340212 -0.487404 18 1 0 -1.700073 -0.626350 -0.854746 19 1 0 -2.096594 0.641043 0.248031 20 1 0 -1.501291 1.018249 -1.250381 21 6 0 0.324509 -1.323383 -0.614647 22 8 0 -0.678136 -1.951288 -1.078155 23 8 0 1.515369 -1.667569 -0.563993 24 1 0 0.609265 0.854523 -0.428649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543730 0.000000 3 C 2.571461 1.514333 0.000000 4 C 3.544766 2.541001 1.399053 0.000000 5 C 4.755013 3.829000 2.436609 1.395105 0.000000 6 C 5.176530 4.333317 2.819105 2.417175 1.398836 7 C 4.569202 3.824286 2.438598 2.785446 2.419920 8 C 3.297600 2.535766 1.402933 2.400778 2.783122 9 H 3.257458 2.737684 2.159327 3.391272 3.870954 10 H 5.330300 4.697861 3.425371 3.871307 3.399512 11 O 6.501669 5.700497 4.186550 3.688320 2.429996 12 H 6.953519 6.121186 4.624539 3.844427 2.460445 13 H 5.603274 4.697515 3.418793 2.157421 1.087753 14 H 3.688994 2.745882 2.153827 1.086828 2.144698 15 H 2.151082 1.098272 2.138200 3.315476 4.489412 16 H 2.159866 1.096838 2.151690 2.644255 4.028250 17 N 1.514062 2.493386 3.869658 4.846261 6.139609 18 H 1.994020 3.021514 4.349002 5.085121 6.405763 19 H 2.148874 2.508085 3.998832 4.995209 6.323665 20 H 2.134077 3.283434 4.545704 5.632039 6.854521 21 C 1.571801 2.609168 3.256173 3.694813 4.831170 22 O 2.383784 3.401002 4.317016 4.664940 5.871604 23 O 2.404007 3.148083 3.209053 3.364173 4.229419 24 H 1.091053 2.181013 2.787635 3.923193 4.932881 6 7 8 9 10 6 C 0.000000 7 C 1.399890 0.000000 8 C 2.414881 1.392413 0.000000 9 H 3.394582 2.141233 1.087941 0.000000 10 H 2.150004 1.085915 2.162955 2.477970 0.000000 11 O 1.368419 2.366507 3.644194 4.506169 2.575097 12 H 1.921391 3.179727 4.333704 5.282239 3.524786 13 H 2.159474 3.407048 3.870859 4.958681 4.298147 14 H 3.396536 3.872225 3.390218 4.296430 4.958050 15 H 4.792279 4.067848 2.723311 2.588548 4.793631 16 H 4.820322 4.573689 3.413857 3.763593 5.531745 17 N 6.600480 5.927659 4.580651 4.336310 6.633362 18 H 7.035020 6.531870 5.245768 5.159559 7.317315 19 H 6.801436 6.114401 4.732256 4.455950 6.822682 20 H 7.166236 6.354355 5.020562 4.588563 6.935257 21 C 5.487013 5.207742 4.176231 4.415502 6.055054 22 O 6.654227 6.424237 5.343212 5.534910 7.292822 23 O 4.848336 4.745065 3.993377 4.420053 5.581778 24 H 5.068332 4.250586 3.033962 2.757142 4.838643 11 12 13 14 15 11 O 0.000000 12 H 0.971234 0.000000 13 H 2.693304 2.304321 0.000000 14 H 4.569133 4.553387 2.469295 0.000000 15 H 6.124795 6.637950 5.414280 3.621104 0.000000 16 H 6.172774 6.448893 4.710800 2.413541 1.763824 17 N 7.943298 8.400214 6.957996 4.822939 2.627791 18 H 8.372308 8.732566 7.106510 4.859780 3.407025 19 H 8.160620 8.619525 7.144198 4.942560 2.305509 20 H 8.473481 9.002504 7.725871 5.716598 3.263767 21 C 6.738115 7.024289 5.463812 3.558806 3.522304 22 O 7.913848 8.138374 6.402385 4.293430 4.201263 23 O 5.981058 6.211806 4.781958 3.345261 4.157027 24 H 6.320474 6.886585 5.870010 4.316963 2.543027 16 17 18 19 20 16 H 0.000000 17 N 2.753419 0.000000 18 H 2.978530 1.063423 0.000000 19 H 2.609072 1.023349 1.726162 0.000000 20 H 3.714430 1.021923 1.703158 1.655871 0.000000 21 C 2.767898 2.436942 2.154631 3.234954 3.036601 22 O 3.243486 2.489653 1.688113 3.238978 3.086324 23 O 3.405365 3.583377 3.392306 4.362953 4.096948 24 H 3.070197 2.124988 2.776254 2.797346 2.270791 21 22 23 24 21 C 0.000000 22 O 1.270591 0.000000 23 O 1.240636 2.270755 0.000000 24 H 2.204305 3.154653 2.683336 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036861 -0.583238 -0.292158 2 6 0 1.018086 -0.928075 0.815220 3 6 0 -0.412728 -0.554021 0.489553 4 6 0 -1.027261 0.556575 1.078004 5 6 0 -2.351924 0.889566 0.793919 6 6 0 -3.090097 0.104579 -0.098067 7 6 0 -2.494230 -1.012539 -0.695296 8 6 0 -1.172702 -1.332987 -0.395813 9 1 0 -0.727290 -2.210872 -0.858998 10 1 0 -3.076914 -1.621134 -1.380353 11 8 0 -4.392847 0.372959 -0.419602 12 1 0 -4.683799 1.166218 0.059336 13 1 0 -2.810795 1.755929 1.265150 14 1 0 -0.464346 1.176430 1.770898 15 1 0 1.069240 -2.010520 0.993817 16 1 0 1.331488 -0.435846 1.743953 17 7 0 3.382240 -1.179540 0.063879 18 1 0 3.923420 -0.290891 0.283639 19 1 0 3.362943 -1.816736 0.864412 20 1 0 3.826501 -1.664970 -0.717988 21 6 0 2.319954 0.956282 -0.434619 22 8 0 3.453228 1.308698 0.019139 23 8 0 1.426857 1.647705 -0.947929 24 1 0 1.720212 -1.002576 -1.248341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8870184 0.3982769 0.3643008 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.4578053912 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.34D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003755 -0.000123 0.001670 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 6.25D-15 for 1360 812. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 5.92D-11 for 1858 1827. Error on total polarization charges = 0.00587 SCF Done: E(RB3LYP) = -630.015017658 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000142432 0.000361038 0.000173585 2 6 0.000504882 -0.000056140 0.000216849 3 6 -0.000152111 0.000034982 -0.000141949 4 6 -0.000037775 0.000049578 -0.000092923 5 6 0.000039804 -0.000148627 0.000123288 6 6 0.000051538 -0.000061379 0.000062637 7 6 0.000105376 0.000137183 0.000027290 8 6 -0.000076881 0.000054604 -0.000180306 9 1 -0.000037506 0.000016168 -0.000005539 10 1 -0.000022434 0.000014419 0.000004994 11 8 0.000014534 -0.000033466 0.000005776 12 1 -0.000017089 0.000006368 0.000008350 13 1 0.000035841 -0.000055815 0.000012691 14 1 0.000026124 -0.000051043 0.000032274 15 1 -0.000057063 0.000017988 0.000018757 16 1 0.000073296 -0.000016190 0.000001848 17 7 -0.000080396 0.001655446 0.000570863 18 1 -0.000307870 -0.001590001 -0.000482235 19 1 0.000081612 0.000172024 -0.000211705 20 1 -0.000078700 0.000298089 -0.000098371 21 6 -0.000557806 0.000435547 0.000023158 22 8 0.000141408 -0.001233019 -0.000311781 23 8 0.000122070 0.000072553 0.000077310 24 1 0.000086714 -0.000080308 0.000165139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655446 RMS 0.000353695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868167 RMS 0.000302886 Search for a local minimum. Step number 45 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 31 32 34 33 40 41 42 44 45 DE= -1.97D-05 DEPred=-5.28D-05 R= 3.73D-01 Trust test= 3.73D-01 RLast= 1.18D-01 DXMaxT set to 8.41D-02 ITU= 0 1 -1 1 0 0 -1 -1 -1 -1 -1 -1 1 0 1 -1 0 -1 0 -1 ITU= 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00013 0.00137 0.00275 0.01170 0.01839 Eigenvalues --- 0.01983 0.02301 0.02554 0.02721 0.02793 Eigenvalues --- 0.02822 0.02839 0.02852 0.02870 0.03533 Eigenvalues --- 0.03980 0.04546 0.04834 0.05382 0.06029 Eigenvalues --- 0.06772 0.07398 0.09524 0.11208 0.12833 Eigenvalues --- 0.15103 0.15209 0.15820 0.15963 0.15993 Eigenvalues --- 0.16101 0.16218 0.16773 0.19347 0.21673 Eigenvalues --- 0.22511 0.22915 0.23618 0.24710 0.24931 Eigenvalues --- 0.25566 0.27027 0.28082 0.30440 0.30824 Eigenvalues --- 0.31803 0.32051 0.32148 0.32405 0.33108 Eigenvalues --- 0.33262 0.33303 0.33410 0.37384 0.41596 Eigenvalues --- 0.49418 0.50415 0.52347 0.53060 0.53268 Eigenvalues --- 0.55620 0.56251 0.56394 0.63274 0.74546 Eigenvalues --- 0.94783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.83615847D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33687 0.13745 0.13766 0.03055 0.35748 Iteration 1 RMS(Cart)= 0.00895541 RMS(Int)= 0.00003305 Iteration 2 RMS(Cart)= 0.00004941 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91723 0.00013 0.00063 -0.00042 0.00021 2.91743 R2 2.86116 0.00052 0.00102 0.00002 0.00104 2.86220 R3 2.97027 0.00066 0.00083 -0.00061 0.00022 2.97049 R4 2.06179 -0.00007 -0.00023 0.00000 -0.00023 2.06157 R5 2.86167 -0.00013 -0.00035 -0.00021 -0.00056 2.86111 R6 2.07543 0.00004 0.00001 0.00003 0.00004 2.07547 R7 2.07272 -0.00003 -0.00009 -0.00004 -0.00013 2.07259 R8 2.64383 0.00013 0.00012 0.00002 0.00015 2.64397 R9 2.65116 0.00004 0.00011 -0.00010 0.00001 2.65116 R10 2.63637 0.00008 0.00010 -0.00005 0.00005 2.63642 R11 2.05381 0.00003 -0.00013 0.00009 -0.00005 2.05376 R12 2.64342 0.00006 0.00026 -0.00010 0.00016 2.64358 R13 2.05556 0.00007 0.00012 0.00004 0.00016 2.05572 R14 2.64541 0.00024 0.00034 -0.00001 0.00033 2.64574 R15 2.58594 0.00000 0.00006 -0.00005 0.00001 2.58595 R16 2.63128 0.00020 0.00049 -0.00008 0.00042 2.63170 R17 2.05208 0.00000 -0.00004 0.00004 0.00000 2.05208 R18 2.05591 0.00003 0.00001 0.00006 0.00007 2.05598 R19 1.83537 0.00000 -0.00002 0.00001 -0.00001 1.83536 R20 2.00958 0.00168 0.00674 -0.00054 0.00620 2.01578 R21 1.93385 -0.00016 0.00000 -0.00037 -0.00037 1.93348 R22 1.93115 0.00028 0.00063 -0.00019 0.00045 1.93160 R23 2.40107 0.00061 0.00083 -0.00029 0.00054 2.40161 R24 2.34446 0.00010 0.00008 0.00024 0.00032 2.34478 A1 1.90684 0.00023 0.00407 0.00034 0.00443 1.91127 A2 1.98523 -0.00053 -0.00191 -0.00005 -0.00194 1.98329 A3 1.92973 0.00005 -0.00077 -0.00013 -0.00093 1.92880 A4 1.82041 0.00050 -0.00040 0.00074 0.00040 1.82080 A5 1.88873 -0.00022 -0.00013 -0.00041 -0.00054 1.88819 A6 1.92761 0.00000 -0.00073 -0.00045 -0.00117 1.92644 A7 1.99775 0.00014 0.00070 -0.00043 0.00027 1.99802 A8 1.88186 -0.00001 -0.00002 0.00054 0.00052 1.88238 A9 1.89503 -0.00006 0.00048 -0.00068 -0.00020 1.89483 A10 1.89909 0.00000 -0.00007 0.00040 0.00033 1.89942 A11 1.91901 -0.00010 -0.00067 -0.00010 -0.00077 1.91824 A12 1.86638 0.00002 -0.00049 0.00034 -0.00015 1.86624 A13 2.11841 -0.00013 -0.00025 -0.00011 -0.00036 2.11804 A14 2.10644 0.00011 0.00025 0.00008 0.00034 2.10678 A15 2.05811 0.00002 -0.00003 0.00003 0.00000 2.05811 A16 2.11870 0.00010 0.00038 -0.00001 0.00037 2.11906 A17 2.08678 0.00001 0.00014 0.00007 0.00021 2.08699 A18 2.07771 -0.00011 -0.00052 -0.00006 -0.00058 2.07713 A19 2.09089 -0.00009 -0.00032 -0.00001 -0.00033 2.09056 A20 2.09722 0.00005 0.00012 0.00002 0.00014 2.09736 A21 2.09507 0.00004 0.00020 -0.00001 0.00019 2.09526 A22 2.08891 0.00003 0.00013 -0.00002 0.00011 2.08902 A23 2.14379 -0.00008 -0.00020 -0.00007 -0.00027 2.14352 A24 2.05047 0.00004 0.00007 0.00009 0.00016 2.05063 A25 2.08964 0.00001 0.00000 0.00006 0.00006 2.08970 A26 2.08057 0.00002 0.00003 0.00003 0.00005 2.08062 A27 2.11294 -0.00002 -0.00003 -0.00009 -0.00012 2.11282 A28 2.12008 -0.00007 -0.00013 -0.00005 -0.00019 2.11990 A29 2.08856 0.00001 -0.00016 -0.00003 -0.00019 2.08838 A30 2.07453 0.00006 0.00028 0.00008 0.00036 2.07490 A31 1.90658 -0.00002 -0.00006 -0.00011 -0.00017 1.90641 A32 1.74334 -0.00016 -0.00184 0.00058 -0.00124 1.74210 A33 1.99591 0.00011 0.00034 -0.00039 -0.00003 1.99588 A34 1.97519 0.00004 0.00010 0.00045 0.00055 1.97574 A35 1.94793 0.00007 -0.00101 -0.00050 -0.00147 1.94647 A36 1.91115 0.00011 0.00277 0.00060 0.00338 1.91453 A37 1.88697 -0.00016 -0.00037 -0.00063 -0.00100 1.88597 A38 1.98225 0.00187 0.00286 0.00035 0.00322 1.98547 A39 2.04172 -0.00109 -0.00140 -0.00075 -0.00215 2.03958 A40 2.25913 -0.00078 -0.00149 0.00040 -0.00109 2.25804 D1 -3.00136 0.00013 0.00989 -0.00071 0.00917 -2.99219 D2 -0.88565 0.00022 0.01025 -0.00009 0.01015 -0.87550 D3 1.13060 0.00021 0.00991 0.00025 0.01014 1.14074 D4 1.25596 -0.00033 0.00873 -0.00182 0.00692 1.26289 D5 -2.91151 -0.00024 0.00908 -0.00120 0.00790 -2.90361 D6 -0.89526 -0.00025 0.00874 -0.00086 0.00789 -0.88737 D7 -0.92453 0.00003 0.01178 -0.00108 0.01070 -0.91383 D8 1.19119 0.00012 0.01214 -0.00046 0.01167 1.20286 D9 -3.07575 0.00011 0.01180 -0.00013 0.01167 -3.06408 D10 -1.91936 0.00012 -0.01086 0.00000 -0.01085 -1.93022 D11 0.16264 0.00016 -0.01296 -0.00041 -0.01337 0.14927 D12 2.33389 0.00007 -0.01310 -0.00121 -0.01431 2.31959 D13 0.20911 -0.00009 -0.01116 0.00054 -0.01061 0.19850 D14 2.29111 -0.00005 -0.01325 0.00013 -0.01313 2.27798 D15 -1.82082 -0.00015 -0.01340 -0.00067 -0.01406 -1.83489 D16 2.26170 0.00006 -0.01222 0.00021 -0.01201 2.24969 D17 -1.93948 0.00010 -0.01431 -0.00020 -0.01452 -1.95400 D18 0.23177 0.00000 -0.01445 -0.00100 -0.01546 0.21631 D19 1.85267 0.00007 0.00900 0.00110 0.01009 1.86276 D20 -1.27667 0.00022 0.01026 0.00079 0.01105 -1.26562 D21 -0.22326 -0.00025 0.00525 0.00024 0.00549 -0.21777 D22 2.93059 -0.00010 0.00652 -0.00007 0.00644 2.93704 D23 -2.24889 -0.00027 0.00592 0.00053 0.00645 -2.24244 D24 0.90496 -0.00011 0.00718 0.00022 0.00741 0.91237 D25 -1.82932 0.00004 0.00183 0.00277 0.00460 -1.82472 D26 1.33543 0.00009 0.00340 0.00254 0.00593 1.34137 D27 2.34766 -0.00004 0.00144 0.00208 0.00351 2.35118 D28 -0.77077 0.00000 0.00300 0.00184 0.00485 -0.76592 D29 0.30895 -0.00001 0.00245 0.00149 0.00394 0.31289 D30 -2.80949 0.00004 0.00402 0.00126 0.00527 -2.80422 D31 -3.12416 0.00008 0.00370 -0.00012 0.00359 -3.12057 D32 0.01853 0.00005 0.00234 0.00002 0.00236 0.02089 D33 -0.00510 0.00004 0.00218 0.00011 0.00229 -0.00281 D34 3.13758 0.00001 0.00082 0.00025 0.00107 3.13865 D35 3.12899 -0.00009 -0.00353 -0.00001 -0.00354 3.12545 D36 -0.00787 -0.00003 -0.00212 0.00027 -0.00185 -0.00973 D37 0.00977 -0.00005 -0.00201 -0.00024 -0.00225 0.00752 D38 -3.12709 0.00001 -0.00061 0.00005 -0.00056 -3.12765 D39 -0.00161 0.00000 -0.00099 0.00013 -0.00085 -0.00246 D40 3.13844 -0.00001 -0.00102 0.00002 -0.00101 3.13743 D41 3.13890 0.00003 0.00037 0.00000 0.00037 3.13926 D42 -0.00424 0.00002 0.00033 -0.00012 0.00021 -0.00403 D43 0.00389 -0.00002 -0.00045 -0.00026 -0.00071 0.00318 D44 3.13992 -0.00002 -0.00047 -0.00018 -0.00065 3.13927 D45 -3.13616 -0.00001 -0.00041 -0.00014 -0.00055 -3.13671 D46 -0.00012 -0.00002 -0.00044 -0.00006 -0.00050 -0.00062 D47 0.00066 0.00001 0.00061 0.00014 0.00075 0.00141 D48 3.13299 -0.00001 0.00012 0.00010 0.00021 3.13320 D49 -3.13567 0.00001 0.00064 0.00006 0.00070 -3.13497 D50 -0.00334 -0.00001 0.00014 0.00002 0.00016 -0.00318 D51 0.00391 -0.00002 -0.00034 -0.00073 -0.00107 0.00283 D52 3.14006 -0.00002 -0.00037 -0.00065 -0.00102 3.13904 D53 -0.00765 0.00003 0.00064 0.00011 0.00076 -0.00690 D54 3.12924 -0.00004 -0.00075 -0.00017 -0.00092 3.12832 D55 -3.13981 0.00005 0.00115 0.00016 0.00131 -3.13850 D56 -0.00292 -0.00002 -0.00025 -0.00012 -0.00037 -0.00329 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.035873 0.001800 NO RMS Displacement 0.008956 0.001200 NO Predicted change in Energy=-1.278747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039458 0.077640 -0.010459 2 6 0 -0.003790 0.120774 1.532365 3 6 0 1.386573 0.068718 2.129429 4 6 0 1.879605 -1.096963 2.725811 5 6 0 3.151143 -1.139011 3.298364 6 6 0 3.960046 0.002160 3.278781 7 6 0 3.484853 1.178988 2.687639 8 6 0 2.210797 1.204002 2.125872 9 1 0 1.850575 2.129351 1.681276 10 1 0 4.116235 2.062476 2.683772 11 8 0 5.214943 0.031079 3.823746 12 1 0 5.420607 -0.840530 4.199625 13 1 0 3.512750 -2.055180 3.760171 14 1 0 1.262585 -1.991398 2.746101 15 1 0 -0.493400 1.049574 1.854638 16 1 0 -0.607544 -0.709241 1.918963 17 7 0 -1.450178 0.346951 -0.491490 18 1 0 -1.701359 -0.618912 -0.868150 19 1 0 -2.097296 0.643163 0.243586 20 1 0 -1.493685 1.033524 -1.247488 21 6 0 0.313337 -1.332062 -0.609788 22 8 0 -0.689853 -1.953504 -1.081543 23 8 0 1.500785 -1.686552 -0.547314 24 1 0 0.615119 0.843180 -0.429519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543838 0.000000 3 C 2.571529 1.514036 0.000000 4 C 3.542551 2.540546 1.399130 0.000000 5 C 4.754838 3.828761 2.436950 1.395133 0.000000 6 C 5.178883 4.333132 2.819256 2.417040 1.398921 7 C 4.573125 3.824279 2.438664 2.785361 2.420221 8 C 3.300947 2.535750 1.402936 2.400844 2.783648 9 H 3.262470 2.737741 2.159247 3.391312 3.871516 10 H 5.335564 4.697931 3.425409 3.871219 3.399801 11 O 6.504770 5.700320 4.186711 3.688146 2.429898 12 H 6.955584 6.120659 4.624487 3.844032 2.460047 13 H 5.602210 4.697228 3.419195 2.157602 1.087838 14 H 3.684407 2.745565 2.154004 1.086802 2.144343 15 H 2.151582 1.098293 2.138196 3.316280 4.489648 16 H 2.159762 1.096769 2.150818 2.643339 4.026807 17 N 1.514612 2.497836 3.872181 4.850089 6.143552 18 H 1.995678 3.031723 4.358168 5.095918 6.416939 19 H 2.149197 2.513286 4.002965 5.000522 6.328817 20 H 2.135119 3.283365 4.542059 5.630734 6.852672 21 C 1.571916 2.607704 3.258425 3.692518 4.833639 22 O 2.386583 3.406732 4.325652 4.672442 5.882196 23 O 2.402693 3.139305 3.202963 3.347307 4.220512 24 H 1.090933 2.180346 2.782651 3.913973 4.925202 6 7 8 9 10 6 C 0.000000 7 C 1.400065 0.000000 8 C 2.415263 1.392633 0.000000 9 H 3.395119 2.141687 1.087978 0.000000 10 H 2.150194 1.085913 2.163082 2.478444 0.000000 11 O 1.368426 2.366779 3.644642 4.506872 2.575514 12 H 1.921281 3.179890 4.333987 5.282746 3.525144 13 H 2.159736 3.407484 3.871470 4.959327 4.298595 14 H 3.396221 3.872111 3.390335 4.296528 4.957932 15 H 4.791497 4.066588 2.722149 2.586541 4.791886 16 H 4.818514 4.572088 3.412676 3.762506 5.530049 17 N 6.603359 5.929055 4.581251 4.335071 6.634024 18 H 7.045159 6.540098 5.252822 5.164180 7.324642 19 H 6.805489 6.117262 4.734681 4.456612 6.824729 20 H 7.161984 6.347617 5.013164 4.578490 6.927103 21 C 5.495417 5.218900 4.185190 4.426449 6.068975 22 O 6.667728 6.437966 5.354542 5.545867 7.307816 23 O 4.851671 4.755289 4.000667 4.432841 5.597830 24 H 5.064320 4.250273 3.034206 2.763339 4.841185 11 12 13 14 15 11 O 0.000000 12 H 0.971229 0.000000 13 H 2.693321 2.303999 0.000000 14 H 4.568683 4.552623 2.468937 0.000000 15 H 6.123716 6.636786 5.414775 3.622940 0.000000 16 H 6.170707 6.446492 4.709397 2.413600 1.763688 17 N 7.946376 8.403831 6.962579 4.827935 2.629339 18 H 8.382816 8.743789 7.118367 4.871497 3.414174 19 H 8.164620 8.623831 7.149828 4.948969 2.309360 20 H 8.469239 8.999476 7.725357 5.718035 3.259451 21 C 6.748342 7.032515 5.464036 3.549336 3.520854 22 O 7.928874 8.152739 6.412051 4.297011 4.204549 23 O 5.987603 6.214031 4.768471 3.316060 4.151209 24 H 6.317290 6.881611 5.860909 4.305648 2.547310 16 17 18 19 20 16 H 0.000000 17 N 2.763306 0.000000 18 H 2.995428 1.066702 0.000000 19 H 2.618252 1.023152 1.727876 0.000000 20 H 3.721410 1.022159 1.708089 1.655303 0.000000 21 C 2.762339 2.437840 2.152750 3.231240 3.044337 22 O 3.249308 2.493662 1.688140 3.237212 3.097744 23 O 3.388615 3.584192 3.390651 4.358816 4.105595 24 H 3.069249 2.124980 2.774199 2.801834 2.269881 21 22 23 24 21 C 0.000000 22 O 1.270878 0.000000 23 O 1.240806 2.270585 0.000000 24 H 2.203462 3.154287 2.682876 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036513 -0.584364 -0.289034 2 6 0 1.015781 -0.921171 0.819165 3 6 0 -0.414174 -0.548817 0.489189 4 6 0 -1.026841 0.569267 1.065465 5 6 0 -2.352258 0.899351 0.781371 6 6 0 -3.092921 0.103949 -0.099386 7 6 0 -2.498502 -1.019820 -0.685892 8 6 0 -1.175995 -1.337080 -0.386309 9 1 0 -0.731731 -2.220467 -0.840130 10 1 0 -3.083045 -1.636235 -1.362317 11 8 0 -4.396762 0.368487 -0.419708 12 1 0 -4.686452 1.166522 0.051996 13 1 0 -2.809725 1.771236 1.243898 14 1 0 -0.462360 1.197123 1.749787 15 1 0 1.066402 -2.002220 1.006294 16 1 0 1.327625 -0.421948 1.744601 17 7 0 3.380892 -1.187676 0.061267 18 1 0 3.931153 -0.297671 0.268530 19 1 0 3.364095 -1.815338 0.869102 20 1 0 3.813909 -1.686624 -0.718704 21 6 0 2.326123 0.953954 -0.432647 22 8 0 3.465017 1.304029 0.009505 23 8 0 1.429578 1.648596 -0.935915 24 1 0 1.714858 -1.001158 -1.244521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8913588 0.3978441 0.3634071 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.2938423971 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002341 -0.000024 0.000418 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1421. Iteration 1 A*A^-1 deviation from orthogonality is 6.59D-15 for 1691 1509. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-12 for 1821 1794. Error on total polarization charges = 0.00587 SCF Done: E(RB3LYP) = -630.015025616 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000082189 0.000070300 -0.000162743 2 6 0.000000507 -0.000078991 0.000026367 3 6 0.000032239 0.000032063 -0.000049412 4 6 -0.000030270 0.000004729 0.000076745 5 6 -0.000013180 -0.000049976 0.000020582 6 6 0.000001222 0.000011869 -0.000004078 7 6 0.000054763 0.000031608 0.000008285 8 6 -0.000040081 0.000007530 -0.000011918 9 1 -0.000003173 0.000006014 0.000004027 10 1 -0.000006209 0.000003559 -0.000002442 11 8 0.000018654 -0.000003423 -0.000005652 12 1 0.000004332 0.000014785 0.000002493 13 1 0.000016172 -0.000004864 -0.000014222 14 1 -0.000014016 -0.000006214 0.000003360 15 1 0.000009974 0.000016768 0.000000441 16 1 -0.000030491 0.000002783 0.000040279 17 7 -0.000136566 0.000029001 0.000131202 18 1 0.000139558 -0.000077568 0.000034092 19 1 -0.000016051 0.000123117 -0.000017912 20 1 -0.000020025 -0.000007734 -0.000031797 21 6 -0.000143299 0.000132374 0.000006511 22 8 -0.000007975 -0.000286524 -0.000068256 23 8 0.000021929 0.000027118 -0.000057004 24 1 0.000079798 0.000001678 0.000071052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286524 RMS 0.000063616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375141 RMS 0.000061695 Search for a local minimum. Step number 46 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 31 32 34 33 40 41 42 44 45 46 DE= -7.96D-06 DEPred=-1.28D-05 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 1.4142D-01 1.6740D-01 Trust test= 6.22D-01 RLast= 5.58D-02 DXMaxT set to 1.41D-01 ITU= 1 0 1 -1 1 0 0 -1 -1 -1 -1 -1 -1 1 0 1 -1 0 -1 0 ITU= -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00008 0.00144 0.00302 0.01173 0.01871 Eigenvalues --- 0.02143 0.02429 0.02609 0.02722 0.02810 Eigenvalues --- 0.02825 0.02841 0.02851 0.02902 0.03961 Eigenvalues --- 0.04173 0.04653 0.04705 0.05387 0.06020 Eigenvalues --- 0.06673 0.07597 0.09536 0.11462 0.12800 Eigenvalues --- 0.15275 0.15635 0.15844 0.15973 0.15997 Eigenvalues --- 0.16102 0.16763 0.16927 0.19552 0.21717 Eigenvalues --- 0.22546 0.22857 0.23654 0.24764 0.25016 Eigenvalues --- 0.25861 0.27176 0.28381 0.30600 0.30992 Eigenvalues --- 0.31931 0.32100 0.32228 0.32634 0.33190 Eigenvalues --- 0.33278 0.33328 0.33475 0.38985 0.41826 Eigenvalues --- 0.49607 0.50426 0.52392 0.53084 0.53278 Eigenvalues --- 0.55533 0.56206 0.56381 0.60178 0.74736 Eigenvalues --- 0.94429 Eigenvalue 1 is 8.38D-05 Eigenvector: D11 D17 D12 D18 D14 1 -0.31447 -0.30526 -0.30438 -0.29517 -0.27633 D10 D15 D16 D13 D19 1 -0.26774 -0.26624 -0.25852 -0.22960 0.22530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-2.20681588D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.58935 0.18040 0.01801 0.15148 0.06076 Iteration 1 RMS(Cart)= 0.01677228 RMS(Int)= 0.00022961 Iteration 2 RMS(Cart)= 0.00025504 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91743 0.00011 0.00047 -0.00041 0.00006 2.91750 R2 2.86220 0.00000 -0.00036 -0.00008 -0.00044 2.86176 R3 2.97049 0.00013 -0.00030 -0.00020 -0.00049 2.97000 R4 2.06157 0.00002 -0.00024 0.00009 -0.00015 2.06141 R5 2.86111 0.00002 -0.00012 -0.00003 -0.00015 2.86096 R6 2.07547 0.00001 0.00000 0.00010 0.00011 2.07558 R7 2.07259 0.00003 0.00006 0.00002 0.00008 2.07267 R8 2.64397 0.00004 0.00004 -0.00001 0.00003 2.64401 R9 2.65116 0.00001 0.00012 -0.00010 0.00002 2.65119 R10 2.63642 0.00002 0.00010 -0.00003 0.00006 2.63648 R11 2.05376 0.00002 0.00008 0.00008 0.00016 2.05392 R12 2.64358 0.00005 -0.00001 -0.00003 -0.00004 2.64354 R13 2.05572 0.00001 -0.00003 0.00001 -0.00002 2.05569 R14 2.64574 0.00003 0.00007 0.00003 0.00010 2.64584 R15 2.58595 0.00002 -0.00003 -0.00003 -0.00006 2.58589 R16 2.63170 0.00005 -0.00008 -0.00001 -0.00009 2.63161 R17 2.05208 0.00000 -0.00003 0.00002 -0.00001 2.05207 R18 2.05598 0.00000 -0.00009 0.00009 0.00000 2.05598 R19 1.83536 -0.00001 0.00000 0.00001 0.00001 1.83536 R20 2.01578 0.00002 -0.00107 -0.00044 -0.00150 2.01427 R21 1.93348 0.00003 0.00040 -0.00038 0.00002 1.93349 R22 1.93160 0.00002 0.00033 -0.00016 0.00017 1.93177 R23 2.40161 0.00017 -0.00006 0.00004 -0.00002 2.40159 R24 2.34478 0.00001 -0.00009 0.00016 0.00007 2.34485 A1 1.91127 -0.00010 -0.00280 -0.00021 -0.00299 1.90829 A2 1.98329 0.00006 -0.00253 0.00006 -0.00247 1.98082 A3 1.92880 0.00001 0.00102 0.00013 0.00114 1.92994 A4 1.82080 0.00003 -0.00056 -0.00002 -0.00054 1.82026 A5 1.88819 0.00006 0.00253 -0.00021 0.00232 1.89050 A6 1.92644 -0.00005 0.00236 0.00022 0.00258 1.92901 A7 1.99802 0.00015 0.00007 -0.00021 -0.00014 1.99789 A8 1.88238 -0.00006 -0.00005 0.00034 0.00029 1.88267 A9 1.89483 -0.00001 -0.00045 -0.00045 -0.00090 1.89394 A10 1.89942 -0.00005 0.00078 0.00002 0.00080 1.90021 A11 1.91824 -0.00006 -0.00035 0.00011 -0.00025 1.91799 A12 1.86624 0.00001 0.00001 0.00022 0.00023 1.86647 A13 2.11804 -0.00004 -0.00040 -0.00017 -0.00057 2.11748 A14 2.10678 0.00003 0.00040 0.00009 0.00049 2.10727 A15 2.05811 0.00001 0.00001 0.00006 0.00007 2.05818 A16 2.11906 0.00000 0.00001 0.00003 0.00003 2.11910 A17 2.08699 -0.00001 0.00014 -0.00008 0.00006 2.08705 A18 2.07713 0.00000 -0.00015 0.00005 -0.00010 2.07704 A19 2.09056 -0.00002 -0.00003 -0.00008 -0.00011 2.09045 A20 2.09736 0.00001 -0.00003 0.00008 0.00006 2.09741 A21 2.09526 0.00000 0.00006 0.00000 0.00006 2.09532 A22 2.08902 0.00001 -0.00001 0.00006 0.00005 2.08907 A23 2.14352 0.00001 0.00011 -0.00006 0.00005 2.14357 A24 2.05063 -0.00002 -0.00010 0.00000 -0.00010 2.05053 A25 2.08970 -0.00001 0.00008 -0.00001 0.00007 2.08976 A26 2.08062 0.00001 -0.00012 0.00012 0.00000 2.08062 A27 2.11282 0.00000 0.00004 -0.00011 -0.00006 2.11276 A28 2.11990 -0.00001 -0.00006 -0.00005 -0.00011 2.11978 A29 2.08838 0.00000 0.00018 -0.00009 0.00009 2.08847 A30 2.07490 0.00000 -0.00012 0.00014 0.00002 2.07492 A31 1.90641 0.00001 0.00010 -0.00003 0.00007 1.90648 A32 1.74210 -0.00023 0.00086 -0.00086 0.00002 1.74212 A33 1.99588 0.00007 0.00148 0.00020 0.00169 1.99757 A34 1.97574 0.00003 -0.00180 0.00033 -0.00147 1.97428 A35 1.94647 0.00011 0.00335 -0.00011 0.00326 1.94973 A36 1.91453 0.00007 -0.00419 0.00049 -0.00369 1.91085 A37 1.88597 -0.00005 0.00010 -0.00006 0.00004 1.88601 A38 1.98547 0.00038 -0.00082 0.00038 -0.00043 1.98504 A39 2.03958 -0.00019 0.00018 -0.00027 -0.00008 2.03950 A40 2.25804 -0.00018 0.00059 -0.00010 0.00049 2.25853 D1 -2.99219 -0.00001 -0.01709 0.00143 -0.01567 -3.00786 D2 -0.87550 -0.00001 -0.01609 0.00157 -0.01453 -0.89003 D3 1.14074 -0.00003 -0.01634 0.00178 -0.01457 1.12617 D4 1.26289 -0.00001 -0.01309 0.00155 -0.01154 1.25135 D5 -2.90361 -0.00001 -0.01209 0.00169 -0.01039 -2.91400 D6 -0.88737 -0.00003 -0.01234 0.00190 -0.01043 -0.89780 D7 -0.91383 0.00001 -0.01511 0.00112 -0.01399 -0.92782 D8 1.20286 0.00001 -0.01411 0.00126 -0.01285 1.19001 D9 -3.06408 -0.00002 -0.01436 0.00147 -0.01289 -3.07697 D10 -1.93022 -0.00001 0.03138 0.00200 0.03338 -1.89683 D11 0.14927 0.00001 0.03661 0.00142 0.03803 0.18730 D12 2.31959 0.00003 0.03646 0.00178 0.03825 2.35783 D13 0.19850 0.00002 0.02666 0.00195 0.02861 0.22710 D14 2.27798 0.00004 0.03189 0.00137 0.03326 2.31124 D15 -1.83489 0.00006 0.03174 0.00173 0.03348 -1.80141 D16 2.24969 0.00001 0.03027 0.00209 0.03236 2.28206 D17 -1.95400 0.00003 0.03551 0.00152 0.03701 -1.91699 D18 0.21631 0.00005 0.03536 0.00187 0.03723 0.25354 D19 1.86276 -0.00007 -0.03117 -0.00156 -0.03274 1.83002 D20 -1.26562 -0.00008 -0.02902 -0.00194 -0.03097 -1.29658 D21 -0.21777 0.00001 -0.02611 -0.00133 -0.02744 -0.24521 D22 2.93704 0.00000 -0.02396 -0.00171 -0.02567 2.91136 D23 -2.24244 -0.00006 -0.02988 -0.00118 -0.03105 -2.27349 D24 0.91237 -0.00007 -0.02773 -0.00156 -0.02928 0.88309 D25 -1.82472 -0.00004 -0.00165 -0.00044 -0.00209 -1.82681 D26 1.34137 -0.00001 -0.00203 0.00040 -0.00164 1.33973 D27 2.35118 -0.00003 -0.00221 -0.00076 -0.00296 2.34822 D28 -0.76592 -0.00001 -0.00258 0.00008 -0.00250 -0.76843 D29 0.31289 0.00001 -0.00246 -0.00110 -0.00356 0.30933 D30 -2.80422 0.00004 -0.00284 -0.00026 -0.00310 -2.80732 D31 -3.12057 0.00000 -0.00047 -0.00025 -0.00072 -3.12129 D32 0.02089 0.00001 -0.00145 0.00091 -0.00054 0.02035 D33 -0.00281 -0.00002 -0.00009 -0.00106 -0.00116 -0.00397 D34 3.13865 -0.00001 -0.00108 0.00010 -0.00098 3.13767 D35 3.12545 -0.00001 0.00044 -0.00022 0.00022 3.12566 D36 -0.00973 -0.00001 0.00026 0.00000 0.00026 -0.00947 D37 0.00752 0.00001 0.00008 0.00059 0.00067 0.00819 D38 -3.12765 0.00002 -0.00010 0.00081 0.00071 -3.12694 D39 -0.00246 0.00002 0.00006 0.00078 0.00083 -0.00163 D40 3.13743 0.00002 -0.00014 0.00096 0.00082 3.13825 D41 3.13926 0.00000 0.00103 -0.00038 0.00066 3.13992 D42 -0.00403 0.00001 0.00084 -0.00019 0.00065 -0.00338 D43 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D44 3.13927 0.00000 -0.00020 0.00013 -0.00007 3.13920 D45 -3.13671 0.00000 0.00020 -0.00017 0.00002 -3.13669 D46 -0.00062 -0.00001 -0.00001 -0.00006 -0.00006 -0.00069 D47 0.00141 -0.00001 -0.00001 -0.00047 -0.00049 0.00092 D48 3.13320 -0.00001 -0.00002 -0.00033 -0.00034 3.13286 D49 -3.13497 -0.00001 0.00018 -0.00059 -0.00041 -3.13538 D50 -0.00318 -0.00001 0.00018 -0.00044 -0.00026 -0.00344 D51 0.00283 -0.00001 0.00051 -0.00039 0.00012 0.00296 D52 3.13904 -0.00001 0.00031 -0.00027 0.00004 3.13908 D53 -0.00690 0.00000 -0.00003 0.00017 0.00014 -0.00676 D54 3.12832 0.00000 0.00015 -0.00005 0.00010 3.12842 D55 -3.13850 0.00000 -0.00002 0.00002 -0.00001 -3.13851 D56 -0.00329 0.00000 0.00016 -0.00021 -0.00005 -0.00333 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.072497 0.001800 NO RMS Displacement 0.016785 0.001200 NO Predicted change in Energy=-1.481734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039204 0.086536 -0.012399 2 6 0 -0.004430 0.127189 1.530547 3 6 0 1.385462 0.071558 2.128183 4 6 0 1.874387 -1.095638 2.725026 5 6 0 3.145798 -1.141996 3.297611 6 6 0 3.958245 -0.003366 3.278404 7 6 0 3.486766 1.175219 2.687666 8 6 0 2.213074 1.204392 2.125384 9 1 0 1.855858 2.131032 1.681055 10 1 0 4.120815 2.056791 2.684403 11 8 0 5.213173 0.021539 3.823417 12 1 0 5.416242 -0.850814 4.198988 13 1 0 3.504487 -2.059459 3.759099 14 1 0 1.254278 -1.988034 2.745561 15 1 0 -0.493505 1.055814 1.854326 16 1 0 -0.609302 -0.703268 1.914556 17 7 0 -1.454571 0.337676 -0.488857 18 1 0 -1.705606 -0.638599 -0.835301 19 1 0 -2.096698 0.657081 0.240876 20 1 0 -1.504786 0.998918 -1.266823 21 6 0 0.327771 -1.319768 -0.610508 22 8 0 -0.674583 -1.966687 -1.048563 23 8 0 1.523899 -1.648188 -0.577302 24 1 0 0.605820 0.860299 -0.430962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543873 0.000000 3 C 2.571379 1.513956 0.000000 4 C 3.543002 2.540086 1.399148 0.000000 5 C 4.754966 3.828483 2.437019 1.395167 0.000000 6 C 5.178520 4.332994 2.819190 2.416971 1.398899 7 C 4.572531 3.824361 2.438558 2.785310 2.420285 8 C 3.300375 2.536044 1.402947 2.400919 2.783815 9 H 3.261749 2.738377 2.159312 3.391403 3.871681 10 H 5.334830 4.698127 3.425301 3.871162 3.399842 11 O 6.504243 5.700157 4.186608 3.688094 2.429881 12 H 6.955307 6.120519 4.624521 3.844118 2.460118 13 H 5.602432 4.696847 3.419267 2.157657 1.087826 14 H 3.685550 2.744954 2.154132 1.086889 2.144385 15 H 2.151871 1.098350 2.138756 3.315686 4.489763 16 H 2.159156 1.096810 2.150599 2.641879 4.025681 17 N 1.514380 2.495036 3.871111 4.844109 6.139232 18 H 1.994965 3.012917 4.340653 5.069632 6.393004 19 H 2.150104 2.514284 4.003773 5.001253 6.329619 20 H 2.133999 3.291847 4.554075 5.633900 6.858973 21 C 1.571655 2.605409 3.248835 3.683483 4.821440 22 O 2.386016 3.388987 4.299993 4.636373 5.845055 23 O 2.402431 3.151314 3.208791 3.366530 4.231046 24 H 1.090853 2.181140 2.789118 3.923673 4.935883 6 7 8 9 10 6 C 0.000000 7 C 1.400117 0.000000 8 C 2.415317 1.392588 0.000000 9 H 3.395175 2.141659 1.087977 0.000000 10 H 2.150236 1.085909 2.162999 2.478357 0.000000 11 O 1.368394 2.366726 3.644592 4.506799 2.575431 12 H 1.921301 3.179903 4.334050 5.282777 3.525091 13 H 2.159741 3.407554 3.871627 4.959482 4.298645 14 H 3.396213 3.872147 3.390500 4.296717 4.957962 15 H 4.792488 4.068325 2.724173 2.589522 4.794052 16 H 4.817928 4.572109 3.413125 3.763614 5.530334 17 N 6.603570 5.933682 4.586618 4.345524 6.641526 18 H 7.028891 6.531613 5.245792 5.165940 7.321246 19 H 6.806254 6.118031 4.735510 4.457504 6.825502 20 H 7.176934 6.370609 5.037040 4.611463 6.955478 21 C 5.480593 5.204053 4.172632 4.415239 6.053494 22 O 6.636292 6.414655 5.335564 5.535815 7.288296 23 O 4.847469 4.741782 3.989572 4.415074 5.577595 24 H 5.073861 4.257330 3.039173 2.763688 4.846884 11 12 13 14 15 11 O 0.000000 12 H 0.971232 0.000000 13 H 2.693380 2.304155 0.000000 14 H 4.568698 4.552765 2.468968 0.000000 15 H 6.124803 6.637604 5.414520 3.621333 0.000000 16 H 6.170114 6.445741 4.707957 2.411249 1.763917 17 N 7.946977 8.402170 6.955835 4.817494 2.632466 18 H 8.367135 8.724095 7.090305 4.837816 3.402105 19 H 8.165336 8.624654 7.150577 4.949658 2.309207 20 H 8.485092 9.010951 7.726990 5.712577 3.281387 21 C 6.732455 7.017387 5.452718 3.545165 3.520411 22 O 7.896512 8.116657 6.370781 4.256329 4.194648 23 O 5.980390 6.212817 4.785003 3.351061 4.158649 24 H 6.327002 6.892352 5.872297 4.315530 2.543479 16 17 18 19 20 16 H 0.000000 17 N 2.752169 0.000000 18 H 2.961044 1.065906 0.000000 19 H 2.619942 1.023160 1.729132 0.000000 20 H 3.717594 1.022250 1.705287 1.655406 0.000000 21 C 2.762992 2.436937 2.156188 3.242042 3.027428 22 O 3.221889 2.496346 1.694788 3.251034 3.087343 23 O 3.413617 3.580888 3.393455 4.369485 4.081120 24 H 3.069645 2.126428 2.784399 2.792179 2.274321 21 22 23 24 21 C 0.000000 22 O 1.270869 0.000000 23 O 1.240840 2.270870 0.000000 24 H 2.205049 3.164288 2.675218 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039639 -0.586560 -0.294597 2 6 0 1.020094 -0.929423 0.812884 3 6 0 -0.409955 -0.554412 0.486711 4 6 0 -1.021536 0.559324 1.072521 5 6 0 -2.346816 0.892869 0.791680 6 6 0 -3.088626 0.104806 -0.094656 7 6 0 -2.495564 -1.015114 -0.689959 8 6 0 -1.173072 -1.335613 -0.393993 9 1 0 -0.729899 -2.215931 -0.854788 10 1 0 -3.081146 -1.626032 -1.370454 11 8 0 -4.392383 0.372823 -0.412286 12 1 0 -4.681200 1.167568 0.065475 13 1 0 -2.803208 1.761656 1.261024 14 1 0 -0.456278 1.181183 1.761798 15 1 0 1.071051 -2.011432 0.994639 16 1 0 1.333488 -0.434488 1.740147 17 7 0 3.387697 -1.175370 0.065108 18 1 0 3.918288 -0.282224 0.303691 19 1 0 3.368546 -1.826470 0.854132 20 1 0 3.843918 -1.643329 -0.720939 21 6 0 2.314877 0.954184 -0.437603 22 8 0 3.433979 1.320426 0.040505 23 8 0 1.426343 1.634979 -0.973054 24 1 0 1.724800 -1.009101 -1.249738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8848603 0.3988658 0.3648608 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.5595349854 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001225 -0.000144 -0.000767 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10818603. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 5.16D-15 for 1680 1384. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-12 for 1816 1789. Error on total polarization charges = 0.00587 SCF Done: E(RB3LYP) = -630.015040345 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000038863 0.000072329 -0.000050213 2 6 -0.000015695 -0.000043259 0.000027820 3 6 0.000018997 0.000009821 -0.000038259 4 6 0.000023433 -0.000024697 0.000016235 5 6 0.000002557 -0.000024540 0.000017098 6 6 0.000008840 0.000005422 0.000003566 7 6 0.000036579 0.000024782 -0.000001801 8 6 -0.000025442 0.000019994 -0.000017566 9 1 0.000004365 -0.000004693 -0.000002429 10 1 -0.000000653 0.000000055 -0.000002269 11 8 0.000014962 -0.000001922 -0.000005841 12 1 0.000002287 0.000010004 0.000004676 13 1 0.000006958 -0.000001211 -0.000002397 14 1 -0.000002183 0.000003347 0.000004286 15 1 0.000003708 0.000002911 -0.000005788 16 1 -0.000007624 0.000012686 0.000018295 17 7 -0.000016004 -0.000025162 -0.000003685 18 1 -0.000018318 -0.000077257 0.000045892 19 1 -0.000015627 0.000096518 0.000006073 20 1 -0.000012583 0.000016572 -0.000038152 21 6 -0.000085724 0.000089400 -0.000042324 22 8 0.000043065 -0.000126715 -0.000014564 23 8 -0.000028542 -0.000011606 0.000043026 24 1 0.000023781 -0.000022780 0.000038321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126715 RMS 0.000033825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210612 RMS 0.000032619 Search for a local minimum. Step number 47 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 31 34 33 41 42 44 45 46 47 DE= -1.47D-05 DEPred=-1.48D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.3784D-01 4.0023D-01 Trust test= 9.94D-01 RLast= 1.33D-01 DXMaxT set to 2.38D-01 ITU= 1 1 0 1 -1 1 0 0 -1 -1 -1 -1 -1 -1 1 0 1 -1 0 -1 ITU= 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00029 0.00128 0.00253 0.00964 0.01818 Eigenvalues --- 0.02122 0.02401 0.02612 0.02723 0.02809 Eigenvalues --- 0.02825 0.02843 0.02849 0.02901 0.03848 Eigenvalues --- 0.04146 0.04478 0.04789 0.05382 0.05890 Eigenvalues --- 0.06617 0.07987 0.09596 0.11468 0.12746 Eigenvalues --- 0.15078 0.15684 0.15774 0.15958 0.15993 Eigenvalues --- 0.16087 0.16773 0.16861 0.18971 0.21661 Eigenvalues --- 0.21757 0.22605 0.23498 0.24119 0.24910 Eigenvalues --- 0.25378 0.27109 0.27647 0.30445 0.30924 Eigenvalues --- 0.31812 0.32122 0.32247 0.32557 0.33213 Eigenvalues --- 0.33270 0.33339 0.33455 0.37694 0.42403 Eigenvalues --- 0.49791 0.50404 0.52500 0.53062 0.53265 Eigenvalues --- 0.54994 0.56057 0.56393 0.57161 0.74236 Eigenvalues --- 0.94864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-6.41714979D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81657 0.22161 -0.02665 -0.12392 0.11239 Iteration 1 RMS(Cart)= 0.00729466 RMS(Int)= 0.00004436 Iteration 2 RMS(Cart)= 0.00004672 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91750 0.00005 0.00025 -0.00008 0.00018 2.91767 R2 2.86176 0.00005 -0.00018 0.00002 -0.00016 2.86160 R3 2.97000 0.00003 -0.00035 0.00004 -0.00031 2.96969 R4 2.06141 -0.00001 -0.00015 0.00005 -0.00010 2.06131 R5 2.86096 0.00006 0.00001 0.00006 0.00007 2.86103 R6 2.07558 0.00000 -0.00006 0.00003 -0.00003 2.07555 R7 2.07267 0.00000 -0.00008 0.00007 0.00000 2.07267 R8 2.64401 0.00006 0.00007 0.00005 0.00012 2.64413 R9 2.65119 0.00002 0.00012 -0.00009 0.00002 2.65121 R10 2.63648 0.00003 0.00010 -0.00009 0.00002 2.63650 R11 2.05392 0.00000 -0.00007 0.00003 -0.00005 2.05388 R12 2.64354 0.00003 0.00003 0.00004 0.00007 2.64360 R13 2.05569 0.00000 -0.00003 0.00003 0.00000 2.05570 R14 2.64584 0.00002 0.00006 -0.00003 0.00003 2.64586 R15 2.58589 0.00001 -0.00001 -0.00001 -0.00002 2.58587 R16 2.63161 0.00004 0.00001 0.00004 0.00005 2.63166 R17 2.05207 0.00000 -0.00004 0.00002 -0.00001 2.05206 R18 2.05598 -0.00001 -0.00008 0.00007 -0.00001 2.05597 R19 1.83536 0.00000 0.00000 0.00000 0.00000 1.83536 R20 2.01427 0.00006 -0.00038 -0.00042 -0.00080 2.01348 R21 1.93349 0.00004 0.00030 -0.00021 0.00009 1.93358 R22 1.93177 0.00004 0.00032 -0.00012 0.00019 1.93196 R23 2.40159 0.00003 -0.00007 -0.00004 -0.00011 2.40149 R24 2.34485 -0.00002 -0.00006 0.00013 0.00007 2.34492 A1 1.90829 0.00002 -0.00020 -0.00041 -0.00060 1.90768 A2 1.98082 -0.00006 -0.00160 0.00024 -0.00134 1.97948 A3 1.92994 0.00001 0.00016 0.00015 0.00030 1.93024 A4 1.82026 0.00004 -0.00025 0.00003 -0.00019 1.82007 A5 1.89050 0.00000 0.00089 -0.00020 0.00070 1.89120 A6 1.92901 0.00000 0.00103 0.00014 0.00117 1.93019 A7 1.99789 0.00002 -0.00043 0.00018 -0.00025 1.99764 A8 1.88267 0.00001 0.00031 -0.00011 0.00020 1.88287 A9 1.89394 -0.00001 -0.00011 -0.00012 -0.00022 1.89371 A10 1.90021 -0.00002 0.00023 -0.00025 -0.00002 1.90020 A11 1.91799 0.00000 -0.00001 0.00021 0.00020 1.91819 A12 1.86647 0.00000 0.00004 0.00008 0.00011 1.86658 A13 2.11748 0.00003 0.00013 0.00002 0.00014 2.11762 A14 2.10727 -0.00002 -0.00007 -0.00006 -0.00013 2.10714 A15 2.05818 -0.00001 -0.00005 0.00004 -0.00001 2.05817 A16 2.11910 0.00001 0.00000 0.00000 0.00000 2.11910 A17 2.08705 -0.00001 0.00006 -0.00011 -0.00005 2.08700 A18 2.07704 0.00000 -0.00007 0.00012 0.00005 2.07709 A19 2.09045 -0.00001 0.00001 -0.00003 -0.00001 2.09044 A20 2.09741 0.00000 -0.00005 0.00005 0.00000 2.09741 A21 2.09532 0.00000 0.00004 -0.00002 0.00002 2.09534 A22 2.08907 0.00000 -0.00001 0.00003 0.00002 2.08909 A23 2.14357 0.00000 0.00008 -0.00005 0.00003 2.14360 A24 2.05053 -0.00001 -0.00006 0.00001 -0.00005 2.05048 A25 2.08976 0.00000 0.00001 -0.00002 -0.00001 2.08975 A26 2.08062 0.00000 -0.00006 0.00007 0.00000 2.08063 A27 2.11276 0.00000 0.00005 -0.00004 0.00000 2.11276 A28 2.11978 0.00001 0.00003 -0.00002 0.00001 2.11980 A29 2.08847 0.00000 0.00001 -0.00007 -0.00006 2.08841 A30 2.07492 0.00000 -0.00004 0.00009 0.00004 2.07496 A31 1.90648 0.00001 0.00006 0.00003 0.00009 1.90657 A32 1.74212 -0.00003 0.00089 -0.00025 0.00065 1.74276 A33 1.99757 0.00001 0.00045 0.00010 0.00055 1.99812 A34 1.97428 0.00001 -0.00104 0.00019 -0.00085 1.97342 A35 1.94973 0.00001 0.00184 -0.00044 0.00142 1.95115 A36 1.91085 0.00002 -0.00183 0.00018 -0.00165 1.90920 A37 1.88601 -0.00003 -0.00031 0.00018 -0.00013 1.88588 A38 1.98504 0.00021 -0.00043 0.00038 -0.00005 1.98499 A39 2.03950 -0.00012 0.00005 -0.00016 -0.00011 2.03939 A40 2.25853 -0.00010 0.00035 -0.00022 0.00013 2.25866 D1 -3.00786 0.00001 -0.00306 0.00195 -0.00111 -3.00898 D2 -0.89003 0.00001 -0.00281 0.00167 -0.00115 -0.89119 D3 1.12617 0.00001 -0.00266 0.00164 -0.00103 1.12514 D4 1.25135 -0.00001 -0.00171 0.00203 0.00033 1.25168 D5 -2.91400 -0.00001 -0.00146 0.00175 0.00029 -2.91371 D6 -0.89780 -0.00002 -0.00131 0.00172 0.00041 -0.89739 D7 -0.92782 0.00003 -0.00199 0.00154 -0.00045 -0.92827 D8 1.19001 0.00003 -0.00174 0.00125 -0.00049 1.18952 D9 -3.07697 0.00002 -0.00159 0.00123 -0.00037 -3.07734 D10 -1.89683 0.00006 0.01313 0.00105 0.01418 -1.88266 D11 0.18730 0.00006 0.01610 0.00042 0.01652 0.20382 D12 2.35783 0.00004 0.01516 0.00091 0.01607 2.37391 D13 0.22710 0.00002 0.01103 0.00114 0.01218 0.23928 D14 2.31124 0.00002 0.01401 0.00051 0.01452 2.32576 D15 -1.80141 0.00000 0.01306 0.00100 0.01407 -1.78734 D16 2.28206 0.00003 0.01252 0.00123 0.01375 2.29581 D17 -1.91699 0.00004 0.01549 0.00060 0.01609 -1.90090 D18 0.25354 0.00001 0.01455 0.00109 0.01564 0.26919 D19 1.83002 0.00000 -0.01056 -0.00125 -0.01180 1.81822 D20 -1.29658 0.00004 -0.00897 -0.00151 -0.01048 -1.30706 D21 -0.24521 -0.00001 -0.00934 -0.00090 -0.01024 -0.25545 D22 2.91136 0.00003 -0.00775 -0.00116 -0.00891 2.90245 D23 -2.27349 -0.00003 -0.01074 -0.00075 -0.01150 -2.28499 D24 0.88309 0.00001 -0.00916 -0.00102 -0.01017 0.87291 D25 -1.82681 0.00002 0.00432 0.00207 0.00639 -1.82042 D26 1.33973 0.00003 0.00375 0.00261 0.00636 1.34609 D27 2.34822 0.00001 0.00403 0.00227 0.00631 2.35452 D28 -0.76843 0.00002 0.00347 0.00281 0.00628 -0.76215 D29 0.30933 0.00002 0.00386 0.00221 0.00607 0.31540 D30 -2.80732 0.00003 0.00330 0.00274 0.00604 -2.80128 D31 -3.12129 0.00002 0.00002 -0.00004 -0.00002 -3.12131 D32 0.02035 0.00002 -0.00060 0.00070 0.00010 0.02044 D33 -0.00397 0.00000 0.00057 -0.00056 0.00001 -0.00396 D34 3.13767 0.00000 -0.00005 0.00017 0.00012 3.13779 D35 3.12566 -0.00002 -0.00002 -0.00010 -0.00012 3.12554 D36 -0.00947 -0.00001 0.00009 -0.00005 0.00003 -0.00944 D37 0.00819 -0.00001 -0.00057 0.00042 -0.00015 0.00804 D38 -3.12694 0.00001 -0.00046 0.00047 0.00001 -3.12693 D39 -0.00163 0.00001 -0.00014 0.00030 0.00016 -0.00147 D40 3.13825 0.00000 -0.00035 0.00044 0.00009 3.13834 D41 3.13992 0.00001 0.00048 -0.00043 0.00005 3.13997 D42 -0.00338 0.00000 0.00027 -0.00030 -0.00003 -0.00341 D43 0.00319 -0.00001 -0.00031 0.00012 -0.00018 0.00301 D44 3.13920 -0.00001 -0.00035 0.00018 -0.00017 3.13903 D45 -3.13669 0.00000 -0.00009 -0.00001 -0.00011 -3.13680 D46 -0.00069 -0.00001 -0.00014 0.00004 -0.00009 -0.00078 D47 0.00092 0.00000 0.00030 -0.00027 0.00004 0.00096 D48 3.13286 -0.00001 0.00019 -0.00025 -0.00007 3.13279 D49 -3.13538 0.00000 0.00034 -0.00032 0.00003 -3.13535 D50 -0.00344 0.00000 0.00023 -0.00031 -0.00008 -0.00352 D51 0.00296 -0.00001 0.00004 -0.00042 -0.00038 0.00257 D52 3.13908 -0.00001 0.00000 -0.00037 -0.00037 3.13870 D53 -0.00676 0.00001 0.00014 -0.00001 0.00013 -0.00662 D54 3.12842 -0.00001 0.00004 -0.00006 -0.00003 3.12840 D55 -3.13851 0.00001 0.00026 -0.00002 0.00024 -3.13827 D56 -0.00333 0.00000 0.00015 -0.00007 0.00008 -0.00325 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.031400 0.001800 NO RMS Displacement 0.007295 0.001200 NO Predicted change in Energy=-4.102297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038258 0.086474 -0.013551 2 6 0 -0.004240 0.129458 1.529442 3 6 0 1.385443 0.072888 2.127564 4 6 0 1.875649 -1.096263 2.719662 5 6 0 3.146868 -1.143406 3.292631 6 6 0 3.957761 -0.003547 3.278829 7 6 0 3.485021 1.176945 2.692893 8 6 0 2.211592 1.206804 2.129992 9 1 0 1.853320 2.134841 1.689461 10 1 0 4.117831 2.059404 2.693882 11 8 0 5.212324 0.020786 3.824680 12 1 0 5.416349 -0.852759 4.196942 13 1 0 3.506578 -2.062390 3.750285 14 1 0 1.256717 -1.989534 2.735973 15 1 0 -0.492175 1.059177 1.851739 16 1 0 -0.610394 -0.699724 1.914177 17 7 0 -1.453534 0.337256 -0.490199 18 1 0 -1.710512 -0.642183 -0.821740 19 1 0 -2.092269 0.672429 0.235495 20 1 0 -1.501585 0.986039 -1.278851 21 6 0 0.326937 -1.321966 -0.607274 22 8 0 -0.677724 -1.974097 -1.031948 23 8 0 1.524148 -1.647304 -0.582451 24 1 0 0.607545 0.858898 -0.433246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543966 0.000000 3 C 2.571280 1.513991 0.000000 4 C 3.540107 2.540275 1.399213 0.000000 5 C 4.752733 3.828642 2.437083 1.395175 0.000000 6 C 5.178421 4.333071 2.819233 2.417000 1.398934 7 C 4.574654 3.824368 2.438600 2.785367 2.420343 8 C 3.303293 2.535991 1.402959 2.400976 2.783874 9 H 3.267128 2.738192 2.159280 3.391437 3.871734 10 H 5.338138 4.698093 3.425333 3.871212 3.399891 11 O 6.504225 5.700216 4.186638 3.688125 2.429923 12 H 6.954362 6.120710 4.624647 3.844244 2.460244 13 H 5.599102 4.697040 3.419335 2.157664 1.087829 14 H 3.680577 2.745151 2.154139 1.086865 2.144405 15 H 2.152091 1.098332 2.138760 3.317500 4.491122 16 H 2.159070 1.096808 2.150774 2.643191 4.026662 17 N 1.514295 2.494510 3.870705 4.841657 6.137252 18 H 1.995130 3.005803 4.335280 5.060461 6.385406 19 H 2.150425 2.515747 4.004230 5.004372 6.331816 20 H 2.133431 3.295797 4.557679 5.632921 6.858652 21 C 1.571490 2.604201 3.247367 3.676677 4.815928 22 O 2.385792 3.382194 4.292938 4.622216 5.832627 23 O 2.402238 3.154829 3.212862 3.366178 4.231241 24 H 1.090800 2.181401 2.789388 3.920660 4.933513 6 7 8 9 10 6 C 0.000000 7 C 1.400131 0.000000 8 C 2.415343 1.392613 0.000000 9 H 3.395212 2.141702 1.087970 0.000000 10 H 2.150245 1.085902 2.163017 2.478419 0.000000 11 O 1.368383 2.366689 3.644584 4.506805 2.575379 12 H 1.921346 3.179919 4.334114 5.282839 3.525057 13 H 2.159785 3.407614 3.871688 4.959537 4.298698 14 H 3.396244 3.872180 3.390512 4.296695 4.957987 15 H 4.792484 4.066879 2.722054 2.585486 4.791849 16 H 4.818193 4.571730 3.412482 3.762332 5.529633 17 N 6.603320 5.935190 4.588536 4.349427 6.644115 18 H 7.025087 6.531113 5.245415 5.169032 7.323097 19 H 6.806005 6.115514 4.732642 4.452004 6.821489 20 H 7.180264 6.377887 5.045457 4.624502 6.965096 21 C 5.479317 5.206645 4.176031 4.422031 6.058232 22 O 6.629750 6.413420 5.335180 5.540363 7.290287 23 O 4.851175 4.748608 3.996982 4.424315 5.585806 24 H 5.074176 4.260724 3.043715 2.772341 4.852036 11 12 13 14 15 11 O 0.000000 12 H 0.971229 0.000000 13 H 2.693461 2.304331 0.000000 14 H 4.568752 4.552936 2.469010 0.000000 15 H 6.124709 6.638233 5.416520 3.624242 0.000000 16 H 6.170349 6.446400 4.709311 2.413517 1.763975 17 N 7.946822 8.401233 6.952892 4.813272 2.632500 18 H 8.363875 8.719155 7.080849 4.824637 3.395065 19 H 8.164801 8.625463 7.154025 4.955214 2.306972 20 H 8.488481 9.012397 7.724430 5.707983 3.290114 21 C 6.731434 7.014468 5.444875 3.533757 3.519593 22 O 7.890441 8.107800 6.354992 4.235508 4.189371 23 O 5.983976 6.214751 4.782774 3.346727 4.161236 24 H 6.327429 6.891517 5.868582 4.310329 2.543748 16 17 18 19 20 16 H 0.000000 17 N 2.750861 0.000000 18 H 2.949375 1.065485 0.000000 19 H 2.626163 1.023209 1.729651 0.000000 20 H 3.719065 1.022350 1.704027 1.655446 0.000000 21 C 2.761067 2.436555 2.158541 3.246603 3.020165 22 O 3.210640 2.497544 1.698479 3.257522 3.082549 23 O 3.418674 3.579606 3.395667 4.373634 4.071183 24 H 3.069703 2.126829 2.788828 2.787648 2.275883 21 22 23 24 21 C 0.000000 22 O 1.270813 0.000000 23 O 1.240877 2.270921 0.000000 24 H 2.205719 3.168000 2.672728 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039620 -0.587150 -0.297135 2 6 0 1.020868 -0.930359 0.811100 3 6 0 -0.409293 -0.554726 0.485972 4 6 0 -1.017895 0.563309 1.066832 5 6 0 -2.343239 0.897398 0.786902 6 6 0 -3.088229 0.105425 -0.093317 7 6 0 -2.498201 -1.018762 -0.683601 8 6 0 -1.175522 -1.339621 -0.388743 9 1 0 -0.734683 -2.223206 -0.845489 10 1 0 -3.086248 -1.632661 -1.359257 11 8 0 -4.392277 0.373578 -0.409586 12 1 0 -4.679040 1.171249 0.064517 13 1 0 -2.797231 1.769581 1.252260 14 1 0 -0.450133 1.188132 1.751316 15 1 0 1.071552 -2.012438 0.992399 16 1 0 1.335299 -0.435790 1.738204 17 7 0 3.387802 -1.175402 0.062663 18 1 0 3.914154 -0.284054 0.315075 19 1 0 3.367001 -1.837926 0.842140 20 1 0 3.850143 -1.630346 -0.727569 21 6 0 2.314046 0.953794 -0.437710 22 8 0 3.427353 1.321807 0.052270 23 8 0 1.429580 1.633216 -0.981660 24 1 0 1.724399 -1.009387 -1.252225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8834589 0.3991825 0.3649245 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.5954177254 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000615 -0.000092 0.000080 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10852812. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1368. Iteration 1 A*A^-1 deviation from orthogonality is 7.49D-15 for 1813 241. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 147. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-12 for 1321 1290. Error on total polarization charges = 0.00588 SCF Done: E(RB3LYP) = -630.015043176 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000030611 0.000055202 -0.000039275 2 6 -0.000013327 -0.000027235 0.000007909 3 6 0.000026929 0.000007107 -0.000010285 4 6 0.000031764 0.000002674 -0.000014849 5 6 -0.000009956 -0.000013492 0.000007387 6 6 0.000004403 0.000008047 -0.000006836 7 6 0.000020504 0.000005628 -0.000001460 8 6 -0.000017523 0.000005267 -0.000014634 9 1 -0.000001879 -0.000002653 -0.000007467 10 1 0.000003573 0.000001815 -0.000005297 11 8 0.000009938 -0.000001220 -0.000006600 12 1 0.000001300 0.000008562 -0.000000079 13 1 0.000003147 0.000002279 0.000002494 14 1 -0.000007795 -0.000006515 0.000018006 15 1 0.000000588 0.000004687 -0.000000124 16 1 -0.000007740 0.000007435 0.000014806 17 7 -0.000011485 0.000024017 -0.000014320 18 1 -0.000019074 -0.000046429 0.000041138 19 1 -0.000012841 0.000042771 -0.000000146 20 1 -0.000005930 -0.000017885 -0.000013850 21 6 -0.000066122 0.000032742 -0.000031149 22 8 0.000030022 -0.000055541 0.000004386 23 8 -0.000006066 -0.000019176 0.000045411 24 1 0.000016959 -0.000018087 0.000024834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066122 RMS 0.000021414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104221 RMS 0.000019929 Search for a local minimum. Step number 48 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 31 33 41 42 43 44 45 46 47 48 DE= -2.83D-06 DEPred=-4.10D-06 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 4.0000D-01 1.6159D-01 Trust test= 6.90D-01 RLast= 5.39D-02 DXMaxT set to 2.38D-01 ITU= 1 1 1 0 1 -1 1 0 0 -1 -1 -1 -1 -1 -1 1 0 1 -1 0 ITU= -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00054 0.00120 0.00245 0.01172 0.01854 Eigenvalues --- 0.02103 0.02400 0.02584 0.02723 0.02798 Eigenvalues --- 0.02829 0.02843 0.02852 0.02899 0.03770 Eigenvalues --- 0.04075 0.04472 0.04731 0.05381 0.05897 Eigenvalues --- 0.06561 0.07565 0.09613 0.10813 0.12737 Eigenvalues --- 0.15023 0.15457 0.15708 0.15945 0.15990 Eigenvalues --- 0.16076 0.16168 0.16849 0.19147 0.21657 Eigenvalues --- 0.22533 0.23096 0.23650 0.24829 0.24871 Eigenvalues --- 0.25504 0.27050 0.27208 0.30259 0.30667 Eigenvalues --- 0.31864 0.32124 0.32143 0.32652 0.33230 Eigenvalues --- 0.33285 0.33314 0.33505 0.38709 0.41466 Eigenvalues --- 0.49649 0.50434 0.52444 0.53056 0.53257 Eigenvalues --- 0.55350 0.56189 0.56400 0.59769 0.73801 Eigenvalues --- 0.95101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.47466434D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.45798 -1.39211 0.09542 -0.07529 -0.08601 Iteration 1 RMS(Cart)= 0.01402469 RMS(Int)= 0.00012668 Iteration 2 RMS(Cart)= 0.00013846 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91767 0.00001 0.00017 -0.00002 0.00015 2.91782 R2 2.86160 0.00004 -0.00029 0.00005 -0.00023 2.86137 R3 2.96969 0.00001 -0.00058 0.00024 -0.00034 2.96934 R4 2.06131 -0.00001 -0.00015 0.00000 -0.00015 2.06116 R5 2.86103 0.00003 0.00015 -0.00004 0.00011 2.86114 R6 2.07555 0.00000 -0.00006 0.00003 -0.00003 2.07552 R7 2.07267 0.00001 -0.00007 0.00011 0.00004 2.07271 R8 2.64413 0.00002 0.00019 -0.00010 0.00009 2.64422 R9 2.65121 -0.00001 0.00005 -0.00017 -0.00012 2.65109 R10 2.63650 0.00000 0.00006 -0.00015 -0.00009 2.63641 R11 2.05388 0.00001 -0.00010 0.00009 -0.00001 2.05386 R12 2.64360 0.00001 0.00011 0.00000 0.00012 2.64372 R13 2.05570 0.00000 0.00000 0.00004 0.00003 2.05573 R14 2.64586 0.00000 0.00007 -0.00009 -0.00003 2.64584 R15 2.58587 0.00001 -0.00003 0.00000 -0.00003 2.58583 R16 2.63166 0.00002 0.00009 0.00000 0.00010 2.63175 R17 2.05206 0.00000 -0.00003 0.00004 0.00001 2.05207 R18 2.05597 0.00000 -0.00002 0.00006 0.00004 2.05600 R19 1.83536 0.00000 0.00000 -0.00002 -0.00003 1.83533 R20 2.01348 0.00003 -0.00120 0.00021 -0.00099 2.01249 R21 1.93358 0.00002 0.00015 -0.00011 0.00004 1.93362 R22 1.93196 0.00000 0.00035 -0.00024 0.00011 1.93207 R23 2.40149 0.00000 -0.00014 0.00002 -0.00011 2.40137 R24 2.34492 0.00000 0.00011 0.00007 0.00018 2.34510 A1 1.90768 0.00002 -0.00034 -0.00035 -0.00070 1.90699 A2 1.97948 -0.00006 -0.00231 -0.00027 -0.00258 1.97690 A3 1.93024 0.00001 0.00031 0.00007 0.00038 1.93062 A4 1.82007 0.00003 -0.00038 0.00001 -0.00037 1.81969 A5 1.89120 0.00000 0.00093 0.00030 0.00123 1.89243 A6 1.93019 0.00001 0.00187 0.00025 0.00211 1.93230 A7 1.99764 -0.00004 -0.00080 -0.00023 -0.00103 1.99661 A8 1.88287 0.00003 0.00059 0.00001 0.00060 1.88348 A9 1.89371 0.00000 -0.00031 0.00009 -0.00021 1.89350 A10 1.90020 0.00000 -0.00010 -0.00005 -0.00015 1.90005 A11 1.91819 0.00002 0.00045 0.00019 0.00064 1.91883 A12 1.86658 -0.00001 0.00023 0.00000 0.00023 1.86681 A13 2.11762 0.00003 0.00038 0.00009 0.00047 2.11809 A14 2.10714 -0.00003 -0.00035 -0.00020 -0.00055 2.10659 A15 2.05817 0.00000 -0.00002 0.00012 0.00010 2.05827 A16 2.11910 0.00000 0.00000 -0.00006 -0.00005 2.11904 A17 2.08700 0.00000 -0.00006 0.00016 0.00009 2.08709 A18 2.07709 -0.00001 0.00006 -0.00010 -0.00004 2.07705 A19 2.09044 0.00000 -0.00003 -0.00001 -0.00004 2.09040 A20 2.09741 0.00000 -0.00002 0.00001 0.00000 2.09741 A21 2.09534 0.00000 0.00004 0.00000 0.00004 2.09538 A22 2.08909 0.00000 0.00005 0.00004 0.00009 2.08918 A23 2.14360 0.00000 0.00006 -0.00004 0.00001 2.14361 A24 2.05048 0.00000 -0.00011 0.00000 -0.00010 2.05037 A25 2.08975 0.00000 -0.00004 -0.00004 -0.00008 2.08967 A26 2.08063 0.00000 0.00003 0.00000 0.00004 2.08066 A27 2.11276 0.00000 0.00001 0.00004 0.00004 2.11281 A28 2.11980 0.00000 0.00004 -0.00006 -0.00001 2.11978 A29 2.08841 -0.00001 -0.00018 -0.00014 -0.00032 2.08809 A30 2.07496 0.00001 0.00013 0.00020 0.00033 2.07529 A31 1.90657 0.00000 0.00014 -0.00005 0.00009 1.90666 A32 1.74276 -0.00002 0.00100 -0.00035 0.00064 1.74340 A33 1.99812 0.00001 0.00079 0.00030 0.00109 1.99921 A34 1.97342 0.00001 -0.00138 0.00020 -0.00118 1.97224 A35 1.95115 0.00000 0.00239 -0.00030 0.00209 1.95324 A36 1.90920 0.00001 -0.00242 -0.00041 -0.00283 1.90636 A37 1.88588 -0.00001 -0.00037 0.00045 0.00008 1.88595 A38 1.98499 0.00010 -0.00015 -0.00008 -0.00022 1.98477 A39 2.03939 -0.00006 -0.00011 0.00012 0.00001 2.03941 A40 2.25866 -0.00004 0.00021 -0.00005 0.00016 2.25883 D1 -3.00898 0.00001 0.00126 0.00008 0.00134 -3.00764 D2 -0.89119 0.00000 0.00105 -0.00014 0.00091 -0.89027 D3 1.12514 0.00001 0.00147 -0.00008 0.00139 1.12652 D4 1.25168 -0.00001 0.00334 0.00045 0.00379 1.25547 D5 -2.91371 -0.00001 0.00313 0.00024 0.00337 -2.91035 D6 -0.89739 -0.00001 0.00355 0.00029 0.00384 -0.89355 D7 -0.92827 0.00002 0.00237 0.00027 0.00265 -0.92562 D8 1.18952 0.00002 0.00216 0.00006 0.00222 1.19175 D9 -3.07734 0.00002 0.00258 0.00011 0.00270 -3.07464 D10 -1.88266 0.00005 0.02100 0.00112 0.02213 -1.86053 D11 0.20382 0.00004 0.02483 0.00069 0.02552 0.22934 D12 2.37391 0.00004 0.02381 0.00172 0.02552 2.39943 D13 0.23928 0.00000 0.01789 0.00064 0.01853 0.25781 D14 2.32576 0.00000 0.02172 0.00020 0.02192 2.34767 D15 -1.78734 0.00000 0.02070 0.00123 0.02192 -1.76542 D16 2.29581 0.00002 0.02027 0.00106 0.02134 2.31715 D17 -1.90090 0.00002 0.02410 0.00063 0.02473 -1.87617 D18 0.26919 0.00002 0.02308 0.00165 0.02473 0.29392 D19 1.81822 0.00001 -0.01563 -0.00134 -0.01696 1.80126 D20 -1.30706 0.00004 -0.01335 -0.00123 -0.01458 -1.32164 D21 -0.25545 -0.00001 -0.01375 -0.00078 -0.01453 -0.26998 D22 2.90245 0.00003 -0.01147 -0.00067 -0.01214 2.89031 D23 -2.28499 -0.00002 -0.01550 -0.00125 -0.01675 -2.30174 D24 0.87291 0.00001 -0.01322 -0.00115 -0.01437 0.85855 D25 -1.82042 0.00002 0.01210 0.00267 0.01477 -1.80565 D26 1.34609 0.00002 0.01190 0.00185 0.01376 1.35985 D27 2.35452 0.00001 0.01194 0.00286 0.01479 2.36932 D28 -0.76215 0.00002 0.01175 0.00204 0.01378 -0.74837 D29 0.31540 0.00001 0.01146 0.00278 0.01424 0.32964 D30 -2.80128 0.00001 0.01127 0.00196 0.01323 -2.78805 D31 -3.12131 0.00000 -0.00003 -0.00080 -0.00084 -3.12214 D32 0.02044 0.00000 0.00017 -0.00115 -0.00098 0.01947 D33 -0.00396 0.00000 0.00015 -0.00001 0.00014 -0.00382 D34 3.13779 0.00000 0.00035 -0.00035 0.00000 3.13779 D35 3.12554 -0.00001 -0.00026 0.00090 0.00064 3.12617 D36 -0.00944 0.00000 0.00007 0.00066 0.00073 -0.00870 D37 0.00804 0.00000 -0.00046 0.00011 -0.00035 0.00769 D38 -3.12693 0.00000 -0.00012 -0.00013 -0.00025 -3.12718 D39 -0.00147 0.00000 0.00029 -0.00023 0.00005 -0.00141 D40 3.13834 0.00000 0.00014 -0.00016 -0.00002 3.13832 D41 3.13997 0.00001 0.00009 0.00011 0.00020 3.14016 D42 -0.00341 0.00000 -0.00006 0.00018 0.00012 -0.00329 D43 0.00301 0.00000 -0.00042 0.00038 -0.00005 0.00297 D44 3.13903 0.00000 -0.00038 0.00026 -0.00012 3.13891 D45 -3.13680 0.00000 -0.00028 0.00031 0.00003 -3.13677 D46 -0.00078 0.00000 -0.00024 0.00019 -0.00005 -0.00083 D47 0.00096 0.00000 0.00012 -0.00028 -0.00016 0.00080 D48 3.13279 0.00000 -0.00007 -0.00020 -0.00027 3.13252 D49 -3.13535 0.00000 0.00008 -0.00017 -0.00009 -3.13544 D50 -0.00352 0.00000 -0.00010 -0.00010 -0.00020 -0.00372 D51 0.00257 0.00000 -0.00062 0.00029 -0.00033 0.00224 D52 3.13870 0.00000 -0.00058 0.00018 -0.00040 3.13830 D53 -0.00662 0.00001 0.00033 0.00003 0.00036 -0.00626 D54 3.12840 0.00000 -0.00001 0.00027 0.00026 3.12866 D55 -3.13827 0.00001 0.00052 -0.00004 0.00047 -3.13780 D56 -0.00325 0.00000 0.00018 0.00019 0.00037 -0.00288 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.054469 0.001800 NO RMS Displacement 0.014025 0.001200 NO Predicted change in Energy=-2.812441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035702 0.084465 -0.015005 2 6 0 -0.004250 0.133069 1.527955 3 6 0 1.384927 0.075357 2.127289 4 6 0 1.879017 -1.097651 2.708550 5 6 0 3.150124 -1.145665 3.281578 6 6 0 3.956924 -0.002749 3.278906 7 6 0 3.480270 1.181548 2.703954 8 6 0 2.207008 1.212070 2.140583 9 1 0 1.845346 2.142716 1.708355 10 1 0 4.109822 2.066285 2.713814 11 8 0 5.211110 0.021014 3.825601 12 1 0 5.418091 -0.855117 4.190035 13 1 0 3.512923 -2.067650 3.730722 14 1 0 1.263249 -1.993212 2.716307 15 1 0 -0.490040 1.065152 1.846585 16 1 0 -0.613043 -0.693371 1.914480 17 7 0 -1.449404 0.338767 -0.494063 18 1 0 -1.718202 -0.644899 -0.801135 19 1 0 -2.082589 0.701253 0.223347 20 1 0 -1.491268 0.966343 -1.300113 21 6 0 0.322359 -1.329695 -0.598920 22 8 0 -0.687517 -1.986082 -1.004036 23 8 0 1.519671 -1.655613 -0.583639 24 1 0 0.614566 0.851892 -0.436763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544046 0.000000 3 C 2.570544 1.514049 0.000000 4 C 3.532888 2.540702 1.399263 0.000000 5 C 4.746595 3.828894 2.437047 1.395127 0.000000 6 C 5.176729 4.333033 2.819129 2.416985 1.398995 7 C 4.578034 3.824155 2.438578 2.785459 2.420447 8 C 3.308747 2.535591 1.402894 2.401037 2.783927 9 H 3.277913 2.737194 2.159043 3.391387 3.871812 10 H 5.344103 4.697784 3.425327 3.871307 3.400000 11 O 6.502562 5.700150 4.186513 3.688097 2.429972 12 H 6.950470 6.120863 4.624621 3.844303 2.460363 13 H 5.590600 4.697430 3.419334 2.157634 1.087847 14 H 3.669343 2.745870 2.154234 1.086857 2.144333 15 H 2.152601 1.098315 2.138689 3.321615 4.494186 16 H 2.158996 1.096829 2.151305 2.646573 4.029262 17 N 1.514172 2.493860 3.869664 4.837190 6.133079 18 H 1.995189 2.994583 4.327106 5.046074 6.373375 19 H 2.151043 2.518795 4.005048 5.010649 6.336021 20 H 2.132577 3.302051 4.562175 5.629234 6.855289 21 C 1.571309 2.601913 3.245833 3.662838 4.805037 22 O 2.385415 3.371740 4.283660 4.599967 5.813800 23 O 2.402166 3.159200 3.219245 3.358416 4.225911 24 H 1.090721 2.181686 2.787620 3.910569 4.923956 6 7 8 9 10 6 C 0.000000 7 C 1.400117 0.000000 8 C 2.415320 1.392665 0.000000 9 H 3.395352 2.141971 1.087990 0.000000 10 H 2.150259 1.085907 2.163095 2.478839 0.000000 11 O 1.368365 2.366588 3.644520 4.506964 2.575275 12 H 1.921379 3.179872 4.334117 5.283015 3.524967 13 H 2.159882 3.407727 3.871759 4.959634 4.298815 14 H 3.396225 3.872264 3.390571 4.296592 4.958074 15 H 4.792436 4.063495 2.716999 2.575709 4.786761 16 H 4.819047 4.570974 3.410941 3.758930 5.528119 17 N 6.601538 5.936268 4.590574 4.354337 6.646788 18 H 7.018985 6.530366 5.244933 5.173704 7.326067 19 H 6.804981 6.109787 4.726243 4.439790 6.812613 20 H 7.182573 6.387101 5.057274 4.644107 6.978087 21 C 5.477990 5.214184 4.185373 4.438541 6.070565 22 O 6.621785 6.415101 5.338078 5.551525 7.297846 23 O 4.857099 4.764630 4.014651 4.448214 5.606657 24 H 5.070302 4.264392 3.050953 2.789727 4.859804 11 12 13 14 15 11 O 0.000000 12 H 0.971215 0.000000 13 H 2.693577 2.304532 0.000000 14 H 4.568724 4.553004 2.468929 0.000000 15 H 6.124527 6.639668 5.421082 3.630982 0.000000 16 H 6.171182 6.448170 4.712852 2.419294 1.764127 17 N 7.944992 8.398132 6.947254 4.806567 2.631853 18 H 8.358558 8.711065 7.065878 4.804102 3.382763 19 H 8.163149 8.626535 7.160884 4.966852 2.302941 20 H 8.490493 9.011032 7.717276 5.698944 3.303624 21 C 6.730578 7.008980 5.428635 3.509452 3.517923 22 O 7.883376 8.095425 6.329952 4.200772 4.180319 23 O 5.989924 6.215017 4.770382 3.327066 4.165032 24 H 6.323474 6.884402 5.855948 4.296191 2.545449 16 17 18 19 20 16 H 0.000000 17 N 2.750616 0.000000 18 H 2.932285 1.064963 0.000000 19 H 2.639029 1.023229 1.730453 0.000000 20 H 3.722840 1.022409 1.701934 1.655555 0.000000 21 C 2.756277 2.435961 2.161881 3.253406 3.008772 22 O 3.192864 2.499093 1.703599 3.267179 3.074165 23 O 3.422715 3.577846 3.398922 4.379763 4.056322 24 H 3.069724 2.127569 2.795525 2.780841 2.278818 21 22 23 24 21 C 0.000000 22 O 1.270753 0.000000 23 O 1.240972 2.271040 0.000000 24 H 2.207035 3.173534 2.669901 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038133 -0.587747 -0.301758 2 6 0 1.021892 -0.931041 0.808864 3 6 0 -0.408623 -0.554875 0.485643 4 6 0 -1.010915 0.573302 1.053443 5 6 0 -2.336184 0.908132 0.774281 6 6 0 -3.087527 0.106554 -0.091827 7 6 0 -2.503892 -1.027791 -0.668853 8 6 0 -1.181009 -1.349030 -0.375083 9 1 0 -0.744688 -2.240226 -0.821308 10 1 0 -3.096935 -1.649087 -1.333296 11 8 0 -4.391950 0.374747 -0.406434 12 1 0 -4.674227 1.179708 0.057910 13 1 0 -2.785248 1.788285 1.229346 14 1 0 -0.438266 1.205497 1.726986 15 1 0 1.072247 -2.013117 0.990168 16 1 0 1.338602 -0.436348 1.735152 17 7 0 3.386182 -1.177921 0.054861 18 1 0 3.907566 -0.290679 0.328917 19 1 0 3.363577 -1.858805 0.818329 20 1 0 3.856028 -1.611744 -0.742862 21 6 0 2.313644 0.953361 -0.436268 22 8 0 3.419958 1.320901 0.069495 23 8 0 1.435146 1.633638 -0.988965 24 1 0 1.719726 -1.007508 -1.256792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8817442 0.3998293 0.3648630 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.6817023969 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001392 -0.000199 0.000304 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 6.97D-15 for 1422 1339. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 7.98D-11 for 1391 1390. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -630.015042930 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000018486 0.000002375 -0.000031724 2 6 0.000006900 0.000008727 0.000026971 3 6 -0.000022984 -0.000005454 0.000014832 4 6 0.000007937 -0.000020657 -0.000013548 5 6 -0.000005793 -0.000005309 0.000003793 6 6 0.000013819 0.000021156 -0.000011092 7 6 0.000001296 0.000005094 -0.000007526 8 6 0.000009162 0.000012755 -0.000016953 9 1 0.000012053 -0.000004969 0.000006352 10 1 0.000006352 -0.000006323 -0.000013361 11 8 0.000006346 0.000000891 -0.000005964 12 1 0.000005283 0.000001786 -0.000002749 13 1 -0.000002107 0.000016488 0.000006948 14 1 -0.000002491 0.000011457 0.000014058 15 1 -0.000003429 -0.000006396 -0.000006667 16 1 -0.000005759 0.000012676 0.000011744 17 7 0.000012967 -0.000037991 -0.000022860 18 1 -0.000013373 0.000039677 0.000009125 19 1 -0.000013020 -0.000021018 0.000032931 20 1 0.000019351 -0.000001587 -0.000020841 21 6 -0.000009716 -0.000069892 -0.000019009 22 8 0.000032446 0.000048916 0.000042479 23 8 -0.000030638 0.000005380 0.000016850 24 1 -0.000006116 -0.000007781 -0.000013790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069892 RMS 0.000018780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070102 RMS 0.000013552 Search for a local minimum. Step number 49 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 42 43 44 45 46 47 48 49 DE= 2.46D-07 DEPred=-2.81D-06 R=-8.73D-02 Trust test=-8.73D-02 RLast= 8.61D-02 DXMaxT set to 1.19D-01 ITU= -1 1 1 1 0 1 -1 1 0 0 -1 -1 -1 -1 -1 -1 1 0 1 -1 ITU= 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00068 0.00121 0.00209 0.01167 0.01855 Eigenvalues --- 0.02126 0.02385 0.02551 0.02723 0.02804 Eigenvalues --- 0.02830 0.02844 0.02865 0.02897 0.03813 Eigenvalues --- 0.04309 0.04554 0.04714 0.05378 0.05951 Eigenvalues --- 0.06609 0.07688 0.09596 0.11201 0.12783 Eigenvalues --- 0.15046 0.15477 0.15772 0.15954 0.15988 Eigenvalues --- 0.16097 0.16228 0.16843 0.19391 0.21678 Eigenvalues --- 0.22520 0.22913 0.23570 0.24564 0.24879 Eigenvalues --- 0.25324 0.27047 0.27518 0.30316 0.30653 Eigenvalues --- 0.31859 0.32096 0.32161 0.32647 0.33237 Eigenvalues --- 0.33287 0.33319 0.33575 0.38206 0.41456 Eigenvalues --- 0.49707 0.50431 0.52578 0.53079 0.53260 Eigenvalues --- 0.54993 0.56185 0.56393 0.58266 0.74042 Eigenvalues --- 0.95315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-4.60807481D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84960 0.31564 -0.32800 0.15402 0.00875 Iteration 1 RMS(Cart)= 0.00259080 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91782 0.00004 -0.00001 0.00013 0.00013 2.91795 R2 2.86137 -0.00001 0.00007 -0.00002 0.00005 2.86142 R3 2.96934 -0.00001 0.00008 0.00000 0.00008 2.96942 R4 2.06116 0.00000 0.00003 0.00001 0.00005 2.06121 R5 2.86114 0.00001 0.00002 -0.00002 0.00000 2.86114 R6 2.07552 -0.00001 -0.00002 -0.00002 -0.00004 2.07548 R7 2.07271 0.00000 -0.00002 0.00002 0.00000 2.07271 R8 2.64422 0.00001 0.00000 0.00003 0.00003 2.64426 R9 2.65109 0.00002 0.00002 0.00001 0.00003 2.65112 R10 2.63641 0.00001 0.00001 0.00000 0.00000 2.63641 R11 2.05386 0.00000 -0.00003 -0.00001 -0.00004 2.05382 R12 2.64372 0.00001 0.00000 0.00005 0.00005 2.64377 R13 2.05573 -0.00001 0.00000 -0.00003 -0.00003 2.05570 R14 2.64584 -0.00001 -0.00001 -0.00002 -0.00003 2.64581 R15 2.58583 0.00001 0.00001 0.00001 0.00002 2.58585 R16 2.63175 0.00000 0.00000 0.00002 0.00002 2.63178 R17 2.05207 0.00000 0.00000 -0.00002 -0.00002 2.05205 R18 2.05600 -0.00001 -0.00001 -0.00003 -0.00004 2.05596 R19 1.83533 0.00000 0.00000 0.00000 0.00000 1.83533 R20 2.01249 -0.00004 0.00021 -0.00010 0.00011 2.01259 R21 1.93362 0.00002 0.00001 0.00004 0.00005 1.93367 R22 1.93207 0.00002 -0.00002 0.00002 0.00000 1.93208 R23 2.40137 -0.00007 0.00000 -0.00005 -0.00005 2.40132 R24 2.34510 -0.00003 -0.00003 -0.00004 -0.00007 2.34503 A1 1.90699 0.00002 0.00045 -0.00003 0.00043 1.90741 A2 1.97690 -0.00002 0.00058 -0.00008 0.00050 1.97741 A3 1.93062 0.00000 -0.00018 0.00001 -0.00018 1.93045 A4 1.81969 0.00000 0.00011 -0.00001 0.00011 1.81980 A5 1.89243 -0.00001 -0.00044 0.00004 -0.00040 1.89203 A6 1.93230 0.00001 -0.00053 0.00007 -0.00047 1.93183 A7 1.99661 -0.00004 0.00013 -0.00006 0.00007 1.99668 A8 1.88348 0.00001 -0.00011 -0.00001 -0.00012 1.88336 A9 1.89350 0.00001 0.00014 0.00002 0.00016 1.89366 A10 1.90005 0.00002 -0.00011 0.00007 -0.00005 1.90000 A11 1.91883 0.00001 -0.00002 0.00005 0.00003 1.91887 A12 1.86681 -0.00001 -0.00005 -0.00007 -0.00012 1.86669 A13 2.11809 0.00002 0.00005 0.00003 0.00008 2.11817 A14 2.10659 -0.00001 -0.00002 -0.00003 -0.00005 2.10654 A15 2.05827 -0.00001 -0.00003 0.00000 -0.00003 2.05824 A16 2.11904 -0.00001 0.00000 -0.00002 -0.00003 2.11902 A17 2.08709 0.00000 -0.00003 0.00002 -0.00001 2.08708 A18 2.07705 0.00000 0.00003 0.00000 0.00004 2.07709 A19 2.09040 0.00001 0.00003 0.00002 0.00004 2.09044 A20 2.09741 0.00000 -0.00001 0.00002 0.00001 2.09741 A21 2.09538 -0.00001 -0.00001 -0.00004 -0.00005 2.09533 A22 2.08918 0.00000 -0.00002 0.00000 -0.00002 2.08916 A23 2.14361 0.00000 0.00000 -0.00001 -0.00001 2.14360 A24 2.05037 0.00000 0.00002 0.00001 0.00003 2.05040 A25 2.08967 0.00000 0.00000 -0.00002 -0.00002 2.08966 A26 2.08066 0.00000 0.00000 0.00000 -0.00001 2.08066 A27 2.11281 0.00000 0.00001 0.00002 0.00002 2.11283 A28 2.11978 0.00001 0.00002 0.00002 0.00004 2.11983 A29 2.08809 0.00000 0.00003 0.00001 0.00004 2.08813 A30 2.07529 -0.00001 -0.00005 -0.00003 -0.00008 2.07521 A31 1.90666 0.00000 -0.00001 0.00003 0.00002 1.90667 A32 1.74340 0.00003 0.00002 -0.00002 0.00000 1.74341 A33 1.99921 -0.00001 -0.00035 0.00000 -0.00035 1.99885 A34 1.97224 -0.00003 0.00027 -0.00004 0.00023 1.97247 A35 1.95324 -0.00002 -0.00060 -0.00018 -0.00077 1.95247 A36 1.90636 -0.00001 0.00072 -0.00002 0.00071 1.90707 A37 1.88595 0.00003 -0.00003 0.00023 0.00019 1.88615 A38 1.98477 -0.00003 0.00007 0.00004 0.00011 1.98488 A39 2.03941 0.00000 0.00001 -0.00008 -0.00006 2.03934 A40 2.25883 0.00003 -0.00007 0.00003 -0.00004 2.25879 D1 -3.00764 0.00000 0.00209 -0.00017 0.00191 -3.00572 D2 -0.89027 0.00000 0.00195 -0.00014 0.00181 -0.88846 D3 1.12652 0.00000 0.00190 -0.00021 0.00170 1.12822 D4 1.25547 0.00000 0.00130 -0.00010 0.00120 1.25668 D5 -2.91035 0.00000 0.00116 -0.00006 0.00110 -2.90924 D6 -0.89355 0.00000 0.00112 -0.00013 0.00099 -0.89256 D7 -0.92562 0.00000 0.00171 -0.00013 0.00158 -0.92404 D8 1.19175 0.00000 0.00157 -0.00009 0.00148 1.19323 D9 -3.07464 0.00000 0.00153 -0.00017 0.00136 -3.07328 D10 -1.86053 0.00000 -0.00632 0.00007 -0.00625 -1.86678 D11 0.22934 0.00000 -0.00718 -0.00015 -0.00733 0.22200 D12 2.39943 0.00000 -0.00728 0.00012 -0.00716 2.39227 D13 0.25781 -0.00001 -0.00534 -0.00004 -0.00538 0.25243 D14 2.34767 -0.00001 -0.00620 -0.00027 -0.00646 2.34121 D15 -1.76542 -0.00001 -0.00630 0.00001 -0.00629 -1.77171 D16 2.31715 0.00000 -0.00610 0.00005 -0.00605 2.31110 D17 -1.87617 -0.00001 -0.00696 -0.00017 -0.00713 -1.88330 D18 0.29392 0.00000 -0.00706 0.00010 -0.00696 0.28696 D19 1.80126 0.00001 0.00584 -0.00068 0.00516 1.80641 D20 -1.32164 0.00001 0.00540 -0.00054 0.00486 -1.31678 D21 -0.26998 -0.00001 0.00491 -0.00060 0.00431 -0.26567 D22 2.89031 0.00000 0.00448 -0.00046 0.00401 2.89432 D23 -2.30174 0.00000 0.00562 -0.00068 0.00494 -2.29680 D24 0.85855 0.00001 0.00518 -0.00054 0.00464 0.86319 D25 -1.80565 0.00001 -0.00087 0.00131 0.00044 -1.80521 D26 1.35985 0.00000 -0.00080 0.00097 0.00016 1.36001 D27 2.36932 0.00001 -0.00073 0.00131 0.00058 2.36990 D28 -0.74837 0.00000 -0.00067 0.00097 0.00030 -0.74806 D29 0.32964 0.00001 -0.00059 0.00132 0.00073 0.33037 D30 -2.78805 0.00000 -0.00053 0.00099 0.00045 -2.78759 D31 -3.12214 -0.00001 0.00021 -0.00041 -0.00020 -3.12234 D32 0.01947 -0.00001 0.00023 -0.00039 -0.00016 0.01930 D33 -0.00382 0.00000 0.00015 -0.00008 0.00007 -0.00375 D34 3.13779 0.00000 0.00017 -0.00007 0.00010 3.13789 D35 3.12617 0.00001 -0.00012 0.00043 0.00031 3.12648 D36 -0.00870 0.00001 -0.00013 0.00046 0.00033 -0.00837 D37 0.00769 0.00000 -0.00006 0.00010 0.00004 0.00773 D38 -3.12718 0.00000 -0.00007 0.00014 0.00006 -3.12712 D39 -0.00141 0.00000 -0.00011 -0.00006 -0.00017 -0.00158 D40 3.13832 0.00000 -0.00011 -0.00001 -0.00011 3.13821 D41 3.14016 0.00000 -0.00013 -0.00007 -0.00020 3.13996 D42 -0.00329 0.00000 -0.00013 -0.00002 -0.00015 -0.00344 D43 0.00297 0.00001 -0.00002 0.00018 0.00016 0.00313 D44 3.13891 0.00000 0.00001 0.00016 0.00016 3.13907 D45 -3.13677 0.00000 -0.00002 0.00013 0.00011 -3.13667 D46 -0.00083 0.00000 0.00001 0.00010 0.00011 -0.00072 D47 0.00080 0.00000 0.00010 -0.00016 -0.00006 0.00075 D48 3.13252 0.00000 0.00008 -0.00008 0.00001 3.13253 D49 -3.13544 0.00000 0.00008 -0.00013 -0.00006 -3.13549 D50 -0.00372 0.00000 0.00006 -0.00005 0.00001 -0.00371 D51 0.00224 0.00000 -0.00002 0.00003 0.00001 0.00225 D52 3.13830 0.00000 0.00000 0.00001 0.00001 3.13832 D53 -0.00626 0.00000 -0.00006 0.00002 -0.00005 -0.00631 D54 3.12866 0.00000 -0.00005 -0.00002 -0.00007 3.12859 D55 -3.13780 0.00000 -0.00004 -0.00007 -0.00011 -3.13791 D56 -0.00288 0.00000 -0.00003 -0.00010 -0.00013 -0.00301 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011487 0.001800 NO RMS Displacement 0.002591 0.001200 NO Predicted change in Energy=-9.885005D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035781 0.083206 -0.014695 2 6 0 -0.004263 0.132440 1.528312 3 6 0 1.384908 0.075159 2.127701 4 6 0 1.879440 -1.097656 2.709018 5 6 0 3.150652 -1.145197 3.281853 6 6 0 3.957224 -0.002091 3.278773 7 6 0 3.480141 1.181989 2.703765 8 6 0 2.206723 1.212088 2.140696 9 1 0 1.844769 2.142611 1.708503 10 1 0 4.109495 2.066858 2.713295 11 8 0 5.211568 0.022010 3.825117 12 1 0 5.418846 -0.854021 4.189626 13 1 0 3.513777 -2.066968 3.731137 14 1 0 1.263956 -1.993384 2.716926 15 1 0 -0.490079 1.064652 1.846456 16 1 0 -0.613073 -0.693739 1.915366 17 7 0 -1.448848 0.339757 -0.494506 18 1 0 -1.716990 -0.642373 -0.807214 19 1 0 -2.083181 0.697350 0.224381 20 1 0 -1.489944 0.972250 -1.296746 21 6 0 0.320673 -1.331345 -0.598755 22 8 0 -0.689229 -1.984285 -1.009255 23 8 0 1.516947 -1.660666 -0.578750 24 1 0 0.615660 0.849581 -0.436618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544114 0.000000 3 C 2.570658 1.514049 0.000000 4 C 3.532862 2.540775 1.399280 0.000000 5 C 4.746531 3.828936 2.437045 1.395128 0.000000 6 C 5.176707 4.333081 2.819175 2.417038 1.399020 7 C 4.578106 3.824175 2.438632 2.785507 2.420442 8 C 3.308914 2.535570 1.402910 2.401045 2.783888 9 H 3.278266 2.737184 2.159065 3.391395 3.871750 10 H 5.344167 4.697783 3.425370 3.871345 3.399990 11 O 6.502505 5.700211 4.186571 3.688144 2.429996 12 H 6.950372 6.120933 4.624670 3.844341 2.460394 13 H 5.590516 4.697493 3.419327 2.157627 1.087832 14 H 3.669236 2.745963 2.154225 1.086836 2.144339 15 H 2.152557 1.098294 2.138638 3.321778 4.494299 16 H 2.159176 1.096828 2.151329 2.646820 4.029483 17 N 1.514197 2.494313 3.869903 4.837998 6.133627 18 H 1.995248 2.998075 4.330167 5.050295 6.377088 19 H 2.150855 2.518186 4.004671 5.009774 6.335308 20 H 2.132755 3.300527 4.560305 5.628801 6.854363 21 C 1.571350 2.602434 3.247215 3.664113 4.806511 22 O 2.385511 3.374752 4.287639 4.605402 5.819138 23 O 2.402127 3.157376 3.217981 3.355265 4.223620 24 H 1.090746 2.181638 2.786970 3.909462 4.922637 6 7 8 9 10 6 C 0.000000 7 C 1.400103 0.000000 8 C 2.415306 1.392676 0.000000 9 H 3.395286 2.141912 1.087969 0.000000 10 H 2.150233 1.085896 2.163109 2.478777 0.000000 11 O 1.368375 2.366605 3.644537 4.506922 2.575289 12 H 1.921400 3.179890 4.334127 5.282974 3.524981 13 H 2.159860 3.407689 3.871705 4.959556 4.298767 14 H 3.396265 3.872292 3.390560 4.296594 4.958091 15 H 4.792492 4.063422 2.716811 2.575372 4.786639 16 H 4.819220 4.571032 3.410894 3.758811 5.528132 17 N 6.601523 5.935758 4.590038 4.353325 6.645904 18 H 7.021535 6.531879 5.246401 5.174079 7.326790 19 H 6.804780 6.110055 4.726574 4.440742 6.813185 20 H 7.180276 6.383559 5.053601 4.639135 6.973687 21 C 5.479657 5.215910 4.186983 4.440121 6.072283 22 O 6.626145 6.418369 5.340930 5.553254 7.300472 23 O 4.856574 4.765472 4.015457 4.450159 5.608324 24 H 5.069075 4.263537 3.050482 2.790014 4.859073 11 12 13 14 15 11 O 0.000000 12 H 0.971217 0.000000 13 H 2.693539 2.304504 0.000000 14 H 4.568757 4.553033 2.468955 0.000000 15 H 6.124621 6.639816 5.421248 3.631245 0.000000 16 H 6.171377 6.448411 4.713139 2.419673 1.764033 17 N 7.944888 8.398299 6.948096 4.807925 2.631504 18 H 8.360910 8.713975 7.070151 4.809452 3.385440 19 H 8.163011 8.626143 7.159940 4.965496 2.303043 20 H 8.488033 9.009269 7.717103 5.699870 3.299695 21 C 6.732240 7.010549 5.430011 3.510244 3.518121 22 O 7.887698 8.100274 6.335883 4.207070 4.182195 23 O 5.989630 6.213929 4.767342 3.322076 4.163789 24 H 6.322153 6.882949 5.854530 4.295064 2.545847 16 17 18 19 20 16 H 0.000000 17 N 2.752111 0.000000 18 H 2.938318 1.065019 0.000000 19 H 2.637380 1.023255 1.730070 0.000000 20 H 3.723182 1.022411 1.702410 1.655696 0.000000 21 C 2.756669 2.436114 2.161067 3.251411 3.011989 22 O 3.197611 2.498631 1.702305 3.264373 3.076507 23 O 3.419437 3.578369 3.398156 4.377920 4.060685 24 H 3.069763 2.127314 2.793658 2.782775 2.277814 21 22 23 24 21 C 0.000000 22 O 1.270726 0.000000 23 O 1.240936 2.270964 0.000000 24 H 2.206750 3.171979 2.670929 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037769 -0.587327 -0.301049 2 6 0 1.021357 -0.930368 0.809589 3 6 0 -0.409184 -0.554527 0.486111 4 6 0 -1.011632 0.574038 1.053018 5 6 0 -2.336865 0.908595 0.773358 6 6 0 -3.087990 0.106499 -0.092501 7 6 0 -2.504209 -1.028210 -0.668628 8 6 0 -1.181396 -1.349250 -0.374274 9 1 0 -0.745050 -2.240769 -0.819776 10 1 0 -3.097055 -1.649891 -1.332870 11 8 0 -4.392313 0.374566 -0.407670 12 1 0 -4.674702 1.179833 0.056080 13 1 0 -2.786104 1.788970 1.227783 14 1 0 -0.439122 1.206724 1.726185 15 1 0 1.071831 -2.012380 0.991115 16 1 0 1.337847 -0.435561 1.735889 17 7 0 3.385446 -1.179285 0.054125 18 1 0 3.909926 -0.292079 0.322547 19 1 0 3.363278 -1.855856 0.821466 20 1 0 3.851547 -1.618725 -0.742724 21 6 0 2.314928 0.953531 -0.435508 22 8 0 3.424372 1.319020 0.064788 23 8 0 1.434720 1.635543 -0.983246 24 1 0 1.718583 -1.006190 -1.256246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8825673 0.3997073 0.3646810 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.6487123516 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000006 0.000087 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10864227. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 1263 341. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-10 for 1389 1388. Iteration 2 A*A^-1 deviation from unit magnitude is 9.10D-15 for 547. Iteration 2 A*A^-1 deviation from orthogonality is 1.35D-14 for 1831 272. Iteration 2 A^-1*A deviation from unit magnitude is 1.89D-15 for 649. Iteration 2 A^-1*A deviation from orthogonality is 1.00D-15 for 1870 145. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -630.015042784 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000006256 0.000009822 -0.000023014 2 6 0.000005328 -0.000002220 0.000008868 3 6 0.000000981 -0.000000905 0.000008227 4 6 0.000008066 0.000005525 -0.000010992 5 6 -0.000003530 0.000008760 0.000000090 6 6 0.000003514 0.000005306 -0.000008478 7 6 -0.000001197 -0.000006193 -0.000007033 8 6 0.000006629 -0.000002388 -0.000006633 9 1 0.000001295 0.000003215 -0.000006378 10 1 0.000007433 0.000002380 -0.000012340 11 8 0.000002603 0.000001819 -0.000005102 12 1 0.000001605 0.000003649 -0.000004624 13 1 0.000001113 0.000004305 0.000007845 14 1 -0.000005831 0.000004521 0.000014822 15 1 0.000000798 0.000006655 -0.000004483 16 1 -0.000003875 0.000006243 0.000006548 17 7 -0.000013442 0.000008903 0.000003827 18 1 -0.000006735 -0.000019190 0.000010877 19 1 0.000004145 0.000010198 -0.000007594 20 1 0.000000058 -0.000004250 0.000007146 21 6 -0.000024747 -0.000031293 0.000012398 22 8 0.000003761 0.000001269 0.000009690 23 8 0.000015861 -0.000006201 0.000002260 24 1 0.000002422 -0.000009929 0.000004070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031293 RMS 0.000008843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019917 RMS 0.000004937 Search for a local minimum. Step number 50 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 42 43 44 45 46 47 48 49 50 DE= 1.46D-07 DEPred=-9.89D-08 R=-1.48D+00 Trust test=-1.48D+00 RLast= 2.34D-02 DXMaxT set to 5.95D-02 ITU= -1 -1 1 1 1 0 1 -1 1 0 0 -1 -1 -1 -1 -1 -1 1 0 1 ITU= -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00075 0.00118 0.00196 0.01157 0.01786 Eigenvalues --- 0.02138 0.02342 0.02493 0.02722 0.02805 Eigenvalues --- 0.02821 0.02840 0.02856 0.02895 0.03824 Eigenvalues --- 0.04424 0.04651 0.04682 0.05375 0.05914 Eigenvalues --- 0.06614 0.08093 0.09565 0.11404 0.12880 Eigenvalues --- 0.15152 0.15541 0.15787 0.15960 0.15981 Eigenvalues --- 0.16094 0.16359 0.16839 0.19511 0.21652 Eigenvalues --- 0.22163 0.22550 0.23603 0.24194 0.24896 Eigenvalues --- 0.25340 0.26892 0.27700 0.30307 0.30754 Eigenvalues --- 0.31904 0.32069 0.32201 0.32753 0.33238 Eigenvalues --- 0.33286 0.33343 0.33659 0.37813 0.41605 Eigenvalues --- 0.49833 0.50425 0.52511 0.53054 0.53234 Eigenvalues --- 0.54694 0.56181 0.56370 0.57767 0.74236 Eigenvalues --- 0.95323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-7.72570287D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01947 0.15267 -0.23747 0.07360 -0.00827 Iteration 1 RMS(Cart)= 0.00230863 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91795 0.00001 0.00002 0.00004 0.00006 2.91801 R2 2.86142 0.00001 -0.00003 0.00000 -0.00004 2.86138 R3 2.96942 0.00001 -0.00004 0.00001 -0.00004 2.96939 R4 2.06121 0.00000 -0.00002 -0.00001 -0.00003 2.06118 R5 2.86114 0.00000 0.00001 -0.00002 0.00000 2.86114 R6 2.07548 0.00000 0.00000 0.00000 0.00000 2.07547 R7 2.07271 0.00000 0.00001 0.00001 0.00002 2.07272 R8 2.64426 0.00000 0.00001 -0.00001 0.00000 2.64426 R9 2.65112 0.00000 -0.00002 -0.00001 -0.00003 2.65108 R10 2.63641 0.00000 -0.00002 -0.00002 -0.00003 2.63638 R11 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R12 2.64377 0.00000 0.00002 0.00000 0.00001 2.64378 R13 2.05570 0.00000 0.00000 0.00001 0.00001 2.05571 R14 2.64581 -0.00001 -0.00001 -0.00002 -0.00003 2.64578 R15 2.58585 0.00000 0.00000 0.00000 -0.00001 2.58584 R16 2.63178 0.00000 0.00001 -0.00001 0.00000 2.63178 R17 2.05205 0.00000 0.00000 0.00001 0.00001 2.05206 R18 2.05596 0.00000 0.00001 0.00000 0.00001 2.05597 R19 1.83533 0.00000 0.00000 0.00000 0.00000 1.83533 R20 2.01259 0.00001 -0.00013 -0.00003 -0.00016 2.01243 R21 1.93367 -0.00001 0.00000 -0.00003 -0.00003 1.93365 R22 1.93208 0.00000 0.00001 -0.00002 -0.00001 1.93207 R23 2.40132 -0.00001 -0.00001 -0.00004 -0.00005 2.40127 R24 2.34503 0.00002 0.00003 0.00002 0.00005 2.34508 A1 1.90741 0.00000 -0.00010 -0.00004 -0.00014 1.90728 A2 1.97741 -0.00001 -0.00037 0.00005 -0.00031 1.97710 A3 1.93045 0.00000 0.00005 -0.00004 0.00001 1.93046 A4 1.81980 0.00002 -0.00005 0.00007 0.00002 1.81982 A5 1.89203 0.00000 0.00018 0.00000 0.00018 1.89221 A6 1.93183 0.00000 0.00030 -0.00004 0.00026 1.93209 A7 1.99668 -0.00001 -0.00016 -0.00004 -0.00020 1.99647 A8 1.88336 0.00000 0.00009 -0.00002 0.00007 1.88343 A9 1.89366 0.00000 -0.00003 -0.00003 -0.00005 1.89361 A10 1.90000 0.00000 -0.00002 0.00005 0.00003 1.90003 A11 1.91887 0.00001 0.00010 0.00005 0.00014 1.91901 A12 1.86669 0.00000 0.00003 0.00000 0.00003 1.86672 A13 2.11817 0.00001 0.00007 0.00003 0.00010 2.11827 A14 2.10654 -0.00001 -0.00008 -0.00003 -0.00011 2.10643 A15 2.05824 0.00000 0.00002 0.00000 0.00002 2.05826 A16 2.11902 0.00000 -0.00001 -0.00001 -0.00002 2.11899 A17 2.08708 0.00000 0.00002 0.00002 0.00004 2.08712 A18 2.07709 0.00000 -0.00001 0.00000 -0.00001 2.07707 A19 2.09044 0.00000 -0.00001 0.00002 0.00001 2.09045 A20 2.09741 0.00000 0.00000 0.00001 0.00001 2.09742 A21 2.09533 0.00000 0.00001 -0.00002 -0.00002 2.09531 A22 2.08916 0.00000 0.00001 -0.00001 0.00001 2.08917 A23 2.14360 0.00000 0.00000 -0.00002 -0.00002 2.14359 A24 2.05040 0.00000 -0.00001 0.00002 0.00001 2.05041 A25 2.08966 0.00000 -0.00001 0.00000 -0.00002 2.08964 A26 2.08066 0.00000 0.00001 0.00000 0.00000 2.08066 A27 2.11283 0.00000 0.00001 0.00000 0.00001 2.11284 A28 2.11983 0.00000 0.00000 0.00001 0.00000 2.11983 A29 2.08813 0.00000 -0.00005 -0.00001 -0.00006 2.08807 A30 2.07521 0.00000 0.00005 0.00000 0.00005 2.07526 A31 1.90667 0.00000 0.00001 -0.00002 -0.00001 1.90667 A32 1.74341 0.00000 0.00007 0.00008 0.00015 1.74356 A33 1.99885 0.00000 0.00016 -0.00003 0.00013 1.99898 A34 1.97247 0.00000 -0.00016 -0.00004 -0.00020 1.97228 A35 1.95247 0.00000 0.00028 -0.00002 0.00026 1.95273 A36 1.90707 0.00001 -0.00040 0.00007 -0.00033 1.90674 A37 1.88615 0.00000 0.00003 -0.00005 -0.00002 1.88612 A38 1.98488 0.00001 -0.00004 -0.00006 -0.00009 1.98478 A39 2.03934 -0.00001 0.00001 -0.00001 0.00000 2.03934 A40 2.25879 0.00000 0.00002 0.00007 0.00009 2.25888 D1 -3.00572 0.00000 0.00021 -0.00018 0.00003 -3.00570 D2 -0.88846 0.00000 0.00015 -0.00017 -0.00002 -0.88848 D3 1.12822 0.00000 0.00022 -0.00019 0.00003 1.12825 D4 1.25668 -0.00001 0.00056 -0.00028 0.00028 1.25696 D5 -2.90924 -0.00001 0.00050 -0.00026 0.00023 -2.90901 D6 -0.89256 -0.00001 0.00057 -0.00029 0.00028 -0.89228 D7 -0.92404 0.00000 0.00040 -0.00023 0.00017 -0.92387 D8 1.19323 0.00000 0.00034 -0.00022 0.00012 1.19335 D9 -3.07328 0.00000 0.00041 -0.00024 0.00017 -3.07311 D10 -1.86678 0.00001 0.00304 0.00010 0.00314 -1.86364 D11 0.22200 0.00001 0.00348 0.00012 0.00360 0.22561 D12 2.39227 0.00000 0.00352 -0.00001 0.00351 2.39578 D13 0.25243 0.00000 0.00253 0.00018 0.00271 0.25513 D14 2.34121 0.00000 0.00297 0.00020 0.00317 2.34439 D15 -1.77171 0.00000 0.00301 0.00007 0.00308 -1.76863 D16 2.31110 0.00000 0.00292 0.00017 0.00309 2.31419 D17 -1.88330 0.00001 0.00337 0.00019 0.00356 -1.87974 D18 0.28696 0.00000 0.00341 0.00006 0.00347 0.29043 D19 1.80641 0.00001 -0.00232 -0.00022 -0.00254 1.80387 D20 -1.31678 0.00000 -0.00199 -0.00038 -0.00237 -1.31915 D21 -0.26567 0.00001 -0.00197 -0.00025 -0.00222 -0.26789 D22 2.89432 0.00000 -0.00164 -0.00041 -0.00205 2.89227 D23 -2.29680 0.00000 -0.00229 -0.00027 -0.00256 -2.29936 D24 0.86319 -0.00001 -0.00196 -0.00043 -0.00239 0.86080 D25 -1.80521 0.00000 0.00212 0.00077 0.00289 -1.80232 D26 1.36001 0.00000 0.00194 0.00053 0.00247 1.36249 D27 2.36990 0.00001 0.00212 0.00080 0.00292 2.37281 D28 -0.74806 0.00000 0.00195 0.00056 0.00250 -0.74556 D29 0.33037 0.00000 0.00204 0.00074 0.00278 0.33315 D30 -2.78759 0.00000 0.00187 0.00050 0.00237 -2.78522 D31 -3.12234 0.00000 -0.00015 -0.00023 -0.00039 -3.12273 D32 0.01930 -0.00001 -0.00018 -0.00037 -0.00055 0.01875 D33 -0.00375 0.00000 0.00002 0.00000 0.00002 -0.00374 D34 3.13789 0.00000 -0.00001 -0.00013 -0.00015 3.13775 D35 3.12648 0.00000 0.00013 0.00027 0.00040 3.12688 D36 -0.00837 0.00000 0.00013 0.00029 0.00042 -0.00795 D37 0.00773 0.00000 -0.00004 0.00004 0.00000 0.00773 D38 -3.12712 0.00000 -0.00004 0.00005 0.00002 -3.12710 D39 -0.00158 0.00000 0.00000 -0.00008 -0.00007 -0.00166 D40 3.13821 0.00000 0.00000 -0.00009 -0.00010 3.13811 D41 3.13996 0.00000 0.00003 0.00006 0.00009 3.14004 D42 -0.00344 0.00000 0.00003 0.00004 0.00006 -0.00337 D43 0.00313 0.00000 0.00001 0.00011 0.00012 0.00324 D44 3.13907 0.00000 -0.00001 0.00007 0.00006 3.13913 D45 -3.13667 0.00000 0.00001 0.00013 0.00014 -3.13653 D46 -0.00072 0.00000 0.00000 0.00009 0.00009 -0.00063 D47 0.00075 0.00000 -0.00003 -0.00007 -0.00010 0.00064 D48 3.13253 0.00000 -0.00004 -0.00004 -0.00009 3.13244 D49 -3.13549 0.00000 -0.00002 -0.00003 -0.00005 -3.13555 D50 -0.00371 0.00000 -0.00003 -0.00001 -0.00004 -0.00375 D51 0.00225 0.00000 -0.00003 0.00010 0.00007 0.00232 D52 3.13832 0.00000 -0.00004 0.00006 0.00002 3.13833 D53 -0.00631 0.00000 0.00005 -0.00001 0.00005 -0.00626 D54 3.12859 0.00000 0.00005 -0.00002 0.00003 3.12861 D55 -3.13791 0.00000 0.00006 -0.00003 0.00003 -3.13788 D56 -0.00301 0.00000 0.00006 -0.00005 0.00001 -0.00300 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008756 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-6.737053D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035325 0.082802 -0.014845 2 6 0 -0.004387 0.133309 1.528163 3 6 0 1.384636 0.075748 2.127866 4 6 0 1.879806 -1.097770 2.707220 5 6 0 3.151061 -1.145565 3.279897 6 6 0 3.957065 -0.002048 3.278576 7 6 0 3.479315 1.182730 2.705600 8 6 0 2.205842 1.213073 2.142667 9 1 0 1.843306 2.144095 1.712022 10 1 0 4.108202 2.067921 2.716565 11 8 0 5.211450 0.021778 3.824824 12 1 0 5.419212 -0.854759 4.187834 13 1 0 3.514681 -2.067853 3.727730 14 1 0 1.264757 -1.993808 2.713834 15 1 0 -0.489757 1.066058 1.845405 16 1 0 -0.613822 -0.692233 1.915616 17 7 0 -1.448098 0.339784 -0.495228 18 1 0 -1.717998 -0.642951 -0.804212 19 1 0 -2.081649 0.701466 0.222283 20 1 0 -1.488194 0.969076 -1.300026 21 6 0 0.320243 -1.332692 -0.597108 22 8 0 -0.690369 -1.986352 -1.004622 23 8 0 1.516591 -1.661922 -0.578522 24 1 0 0.616824 0.848340 -0.437154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544144 0.000000 3 C 2.570515 1.514048 0.000000 4 C 3.531446 2.540848 1.399281 0.000000 5 C 4.745236 3.828961 2.437014 1.395110 0.000000 6 C 5.176195 4.333055 2.819144 2.417035 1.399027 7 C 4.578576 3.824111 2.438620 2.785518 2.420438 8 C 3.309864 2.535472 1.402892 2.401044 2.783865 9 H 3.280282 2.736975 2.159019 3.391377 3.871733 10 H 5.345101 4.697702 3.425366 3.871360 3.399993 11 O 6.501955 5.700179 4.186536 3.688126 2.429987 12 H 6.949352 6.120911 4.624620 3.844303 2.460371 13 H 5.588803 4.697558 3.419311 2.157619 1.087837 14 H 3.667180 2.746119 2.154249 1.086836 2.144315 15 H 2.152634 1.098294 2.138656 3.322605 4.494953 16 H 2.159170 1.096836 2.151437 2.647504 4.030027 17 N 1.514179 2.494203 3.869719 4.837063 6.132707 18 H 1.995296 2.996501 4.328966 5.047892 6.374975 19 H 2.150911 2.518560 4.004735 5.010518 6.335754 20 H 2.132604 3.301340 4.560880 5.627903 6.853472 21 C 1.571331 2.602176 3.246863 3.661422 4.804135 22 O 2.385401 3.373208 4.286068 4.601429 5.815549 23 O 2.402131 3.158219 3.218920 3.353549 4.222027 24 H 1.090730 2.181661 2.786712 3.907628 4.920821 6 7 8 9 10 6 C 0.000000 7 C 1.400087 0.000000 8 C 2.415282 1.392677 0.000000 9 H 3.395290 2.141950 1.087975 0.000000 10 H 2.150225 1.085901 2.163122 2.478843 0.000000 11 O 1.368370 2.366593 3.644519 4.506945 2.575285 12 H 1.921390 3.179870 4.334096 5.282980 3.524973 13 H 2.159860 3.407681 3.871688 4.959545 4.298761 14 H 3.396257 3.872302 3.390569 4.296578 4.958107 15 H 4.792604 4.062891 2.715922 2.573545 4.785799 16 H 4.819442 4.570923 3.410608 3.758149 5.527882 17 N 6.601078 5.935930 4.590469 4.354403 6.646393 18 H 7.020417 6.531765 5.246469 5.175127 7.327298 19 H 6.804552 6.109239 4.725695 4.439118 6.811967 20 H 7.180356 6.384891 5.055449 4.642412 6.975679 21 C 5.478870 5.216797 4.188409 4.442955 6.073980 22 O 6.624340 6.418340 5.341328 5.555200 7.301413 23 O 4.856778 4.767577 4.018150 4.454110 5.611218 24 H 5.068236 4.264104 3.051801 2.793241 4.860354 11 12 13 14 15 11 O 0.000000 12 H 0.971215 0.000000 13 H 2.693513 2.304459 0.000000 14 H 4.568727 4.552977 2.468932 0.000000 15 H 6.124735 6.640213 5.422184 3.632530 0.000000 16 H 6.171603 6.448790 4.713877 2.420808 1.764061 17 N 7.944404 8.397497 6.946890 4.806591 2.631436 18 H 8.359850 8.712356 7.067516 4.806068 3.383749 19 H 8.162694 8.626143 7.160740 4.966967 2.302514 20 H 8.488032 9.008620 7.715570 5.698113 3.301517 21 C 6.731417 7.008821 5.426705 3.505926 3.517950 22 O 7.885911 8.097473 6.331212 4.201129 4.180921 23 O 5.989681 6.212899 4.764551 3.318610 4.164460 24 H 6.321254 6.881424 5.852181 4.292592 2.545978 16 17 18 19 20 16 H 0.000000 17 N 2.751953 0.000000 18 H 2.935830 1.064934 0.000000 19 H 2.638994 1.023241 1.730141 0.000000 20 H 3.723550 1.022407 1.702138 1.655666 0.000000 21 C 2.756165 2.436100 2.161726 3.252427 3.010427 22 O 3.195057 2.498908 1.703206 3.265780 3.075442 23 O 3.420479 3.578148 3.398794 4.378838 4.058503 24 H 3.069753 2.127418 2.794651 2.781760 2.278206 21 22 23 24 21 C 0.000000 22 O 1.270698 0.000000 23 O 1.240962 2.271010 0.000000 24 H 2.206909 3.172735 2.670389 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037505 -0.587293 -0.301892 2 6 0 1.021610 -0.930950 0.809070 3 6 0 -0.409017 -0.554942 0.486164 4 6 0 -1.010310 0.575260 1.051032 5 6 0 -2.335468 0.910126 0.771470 6 6 0 -3.087664 0.106745 -0.092274 7 6 0 -2.505062 -1.029622 -0.666285 8 6 0 -1.182293 -1.350952 -0.372042 9 1 0 -0.746791 -2.243729 -0.815861 10 1 0 -3.098763 -1.652319 -1.328817 11 8 0 -4.391967 0.375104 -0.407258 12 1 0 -4.673475 1.181585 0.054912 13 1 0 -2.783856 1.791736 1.224350 14 1 0 -0.437009 1.208921 1.722608 15 1 0 1.072153 -2.013047 0.990064 16 1 0 1.338542 -0.436547 1.735444 17 7 0 3.385280 -1.179433 0.052522 18 1 0 3.908978 -0.292889 0.324304 19 1 0 3.362995 -1.858846 0.817325 20 1 0 3.852390 -1.615579 -0.745538 21 6 0 2.314481 0.953688 -0.435094 22 8 0 3.422820 1.319148 0.067598 23 8 0 1.435066 1.635740 -0.984112 24 1 0 1.717834 -1.005558 -1.257171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8820913 0.3998622 0.3647054 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.6735286718 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000137 -0.000044 0.000035 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10807212. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 6.39D-15 for 1775 221. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-12 for 1819 1806. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -630.015042504 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001193 0.000005496 -0.000004429 2 6 0.000000373 -0.000000251 0.000007964 3 6 -0.000007768 -0.000000902 -0.000001463 4 6 -0.000003343 -0.000000977 0.000000026 5 6 0.000002624 0.000002772 0.000004166 6 6 0.000005580 0.000002355 -0.000004600 7 6 0.000003856 0.000004338 -0.000008475 8 6 0.000006980 0.000005634 -0.000008164 9 1 0.000005012 0.000000435 -0.000006212 10 1 0.000005513 -0.000000329 -0.000013246 11 8 0.000003016 0.000003053 -0.000004394 12 1 0.000003280 0.000003048 -0.000003848 13 1 -0.000000359 0.000006221 0.000005259 14 1 -0.000002785 0.000007628 0.000007605 15 1 0.000003054 0.000003122 -0.000003847 16 1 -0.000000790 0.000007132 0.000006604 17 7 -0.000001129 -0.000014867 0.000002096 18 1 0.000001529 -0.000000017 0.000006289 19 1 -0.000005160 0.000003303 0.000009579 20 1 0.000002766 -0.000001462 -0.000007834 21 6 -0.000013188 -0.000017209 0.000003743 22 8 -0.000000095 -0.000006386 0.000012003 23 8 -0.000006336 -0.000007750 0.000005065 24 1 -0.000001437 -0.000004389 -0.000003889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017209 RMS 0.000005886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009744 RMS 0.000002681 Search for a local minimum. Step number 51 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 42 43 44 45 46 47 48 49 50 51 DE= 2.80D-07 DEPred=-6.74D-08 R=-4.16D+00 Trust test=-4.16D+00 RLast= 1.32D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 1 0 1 -1 1 0 0 -1 -1 -1 -1 -1 -1 1 0 ITU= 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00060 0.00104 0.00204 0.01125 0.01691 Eigenvalues --- 0.02136 0.02313 0.02466 0.02721 0.02794 Eigenvalues --- 0.02810 0.02839 0.02854 0.02895 0.03818 Eigenvalues --- 0.04432 0.04656 0.04685 0.05372 0.05900 Eigenvalues --- 0.06611 0.08354 0.09558 0.11600 0.12929 Eigenvalues --- 0.15229 0.15582 0.15816 0.15966 0.15979 Eigenvalues --- 0.16084 0.16451 0.16851 0.19583 0.21538 Eigenvalues --- 0.22079 0.22562 0.23670 0.24033 0.24905 Eigenvalues --- 0.25397 0.26677 0.27721 0.30310 0.30881 Eigenvalues --- 0.31966 0.32064 0.32230 0.32906 0.33242 Eigenvalues --- 0.33288 0.33363 0.33748 0.37812 0.42048 Eigenvalues --- 0.49907 0.50427 0.52351 0.52988 0.53216 Eigenvalues --- 0.54605 0.56181 0.56343 0.57432 0.74403 Eigenvalues --- 0.95372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.81167959D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16465 0.00829 -0.15842 0.03900 -0.05353 Iteration 1 RMS(Cart)= 0.00106196 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91801 0.00001 0.00004 0.00000 0.00005 2.91806 R2 2.86138 -0.00001 -0.00001 -0.00001 -0.00002 2.86136 R3 2.96939 0.00001 -0.00001 0.00004 0.00002 2.96941 R4 2.06118 0.00000 0.00000 0.00001 0.00000 2.06118 R5 2.86114 0.00000 0.00000 -0.00003 -0.00002 2.86112 R6 2.07547 0.00000 -0.00001 -0.00001 -0.00002 2.07546 R7 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 R8 2.64426 0.00000 0.00001 0.00000 0.00002 2.64427 R9 2.65108 0.00001 0.00000 0.00000 0.00000 2.65109 R10 2.63638 0.00001 -0.00001 0.00000 0.00000 2.63637 R11 2.05382 0.00000 -0.00001 -0.00001 -0.00002 2.05381 R12 2.64378 0.00000 0.00002 0.00001 0.00002 2.64380 R13 2.05571 0.00000 0.00000 0.00000 0.00000 2.05571 R14 2.64578 0.00000 -0.00001 0.00000 -0.00001 2.64577 R15 2.58584 0.00000 0.00000 0.00000 0.00000 2.58584 R16 2.63178 0.00000 0.00001 0.00001 0.00001 2.63179 R17 2.05206 0.00000 0.00000 0.00000 0.00000 2.05205 R18 2.05597 0.00000 -0.00001 0.00000 0.00000 2.05597 R19 1.83533 0.00000 0.00000 0.00000 0.00000 1.83533 R20 2.01243 0.00000 -0.00006 0.00003 -0.00004 2.01240 R21 1.93365 0.00001 0.00001 0.00001 0.00002 1.93367 R22 1.93207 0.00001 0.00001 0.00000 0.00002 1.93209 R23 2.40127 -0.00001 -0.00002 0.00001 -0.00001 2.40126 R24 2.34508 0.00000 0.00000 -0.00001 0.00000 2.34508 A1 1.90728 0.00000 0.00001 -0.00003 -0.00002 1.90725 A2 1.97710 0.00000 -0.00007 0.00002 -0.00006 1.97704 A3 1.93046 0.00000 -0.00001 0.00001 0.00000 1.93046 A4 1.81982 0.00000 0.00001 -0.00004 -0.00003 1.81978 A5 1.89221 0.00000 0.00002 0.00000 0.00002 1.89223 A6 1.93209 0.00000 0.00006 0.00004 0.00009 1.93218 A7 1.99647 -0.00001 -0.00005 -0.00001 -0.00006 1.99642 A8 1.88343 0.00000 0.00001 0.00000 0.00001 1.88343 A9 1.89361 0.00000 0.00000 -0.00002 -0.00001 1.89359 A10 1.90003 0.00000 -0.00001 0.00002 0.00001 1.90004 A11 1.91901 0.00000 0.00005 0.00000 0.00005 1.91906 A12 1.86672 0.00000 -0.00001 0.00001 0.00001 1.86673 A13 2.11827 0.00000 0.00005 -0.00002 0.00002 2.11829 A14 2.10643 0.00000 -0.00004 0.00002 -0.00002 2.10641 A15 2.05826 0.00000 0.00000 0.00001 0.00001 2.05826 A16 2.11899 0.00000 -0.00001 0.00000 -0.00001 2.11898 A17 2.08712 0.00000 0.00000 -0.00001 -0.00001 2.08711 A18 2.07707 0.00000 0.00001 0.00002 0.00002 2.07710 A19 2.09045 0.00000 0.00001 0.00000 0.00001 2.09046 A20 2.09742 0.00000 0.00000 0.00000 0.00001 2.09743 A21 2.09531 0.00000 -0.00001 0.00000 -0.00001 2.09530 A22 2.08917 0.00000 0.00000 0.00000 0.00000 2.08918 A23 2.14359 0.00000 0.00000 0.00000 -0.00001 2.14358 A24 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 A25 2.08964 0.00000 -0.00001 0.00000 -0.00001 2.08963 A26 2.08066 0.00000 0.00000 0.00001 0.00001 2.08067 A27 2.11284 0.00000 0.00001 0.00000 0.00000 2.11284 A28 2.11983 0.00000 0.00001 0.00000 0.00001 2.11984 A29 2.08807 0.00000 -0.00001 0.00000 -0.00001 2.08806 A30 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A31 1.90667 0.00000 0.00001 0.00000 0.00000 1.90667 A32 1.74356 0.00000 0.00007 -0.00007 0.00000 1.74355 A33 1.99898 0.00000 0.00001 0.00000 0.00001 1.99899 A34 1.97228 -0.00001 -0.00006 0.00000 -0.00005 1.97223 A35 1.95273 0.00000 0.00002 -0.00001 0.00001 1.95274 A36 1.90674 0.00000 -0.00006 0.00003 -0.00003 1.90671 A37 1.88612 0.00000 0.00002 0.00004 0.00006 1.88618 A38 1.98478 0.00001 0.00000 0.00000 0.00000 1.98478 A39 2.03934 0.00000 -0.00002 0.00002 0.00000 2.03935 A40 2.25888 0.00000 0.00002 -0.00002 0.00000 2.25888 D1 -3.00570 0.00000 0.00030 -0.00034 -0.00005 -3.00574 D2 -0.88848 0.00000 0.00026 -0.00033 -0.00007 -0.88855 D3 1.12825 0.00000 0.00026 -0.00032 -0.00006 1.12819 D4 1.25696 0.00000 0.00033 -0.00028 0.00005 1.25701 D5 -2.90901 0.00000 0.00029 -0.00027 0.00003 -2.90898 D6 -0.89228 0.00000 0.00029 -0.00026 0.00003 -0.89225 D7 -0.92387 0.00000 0.00032 -0.00035 -0.00004 -0.92391 D8 1.19335 0.00000 0.00028 -0.00034 -0.00006 1.19329 D9 -3.07311 0.00000 0.00028 -0.00034 -0.00005 -3.07317 D10 -1.86364 0.00000 0.00052 -0.00001 0.00051 -1.86314 D11 0.22561 0.00000 0.00058 -0.00006 0.00052 0.22613 D12 2.39578 0.00000 0.00057 -0.00001 0.00056 2.39634 D13 0.25513 0.00000 0.00044 -0.00003 0.00041 0.25554 D14 2.34439 0.00000 0.00050 -0.00008 0.00042 2.34481 D15 -1.76863 0.00000 0.00049 -0.00003 0.00047 -1.76817 D16 2.31419 0.00000 0.00051 0.00000 0.00051 2.31470 D17 -1.87974 0.00000 0.00057 -0.00005 0.00052 -1.87922 D18 0.29043 0.00000 0.00056 0.00000 0.00056 0.29099 D19 1.80387 0.00000 -0.00040 -0.00014 -0.00054 1.80333 D20 -1.31915 0.00000 -0.00032 -0.00016 -0.00048 -1.31963 D21 -0.26789 0.00000 -0.00038 -0.00008 -0.00046 -0.26835 D22 2.89227 0.00000 -0.00030 -0.00010 -0.00040 2.89187 D23 -2.29936 0.00000 -0.00043 -0.00008 -0.00051 -2.29987 D24 0.86080 0.00000 -0.00034 -0.00010 -0.00045 0.86036 D25 -1.80232 0.00000 0.00111 0.00053 0.00164 -1.80069 D26 1.36249 0.00000 0.00098 0.00046 0.00144 1.36392 D27 2.37281 0.00000 0.00113 0.00053 0.00166 2.37447 D28 -0.74556 0.00000 0.00100 0.00046 0.00146 -0.74410 D29 0.33315 0.00000 0.00112 0.00050 0.00162 0.33476 D30 -2.78522 0.00000 0.00098 0.00043 0.00142 -2.78381 D31 -3.12273 0.00000 -0.00011 -0.00011 -0.00022 -3.12295 D32 0.01875 0.00000 -0.00013 -0.00005 -0.00018 0.01857 D33 -0.00374 0.00000 0.00002 -0.00004 -0.00003 -0.00376 D34 3.13775 0.00000 0.00000 0.00001 0.00001 3.13776 D35 3.12688 0.00000 0.00012 0.00011 0.00023 3.12711 D36 -0.00795 0.00000 0.00014 0.00011 0.00025 -0.00770 D37 0.00773 0.00000 -0.00001 0.00004 0.00003 0.00776 D38 -3.12710 0.00000 0.00001 0.00005 0.00006 -3.12704 D39 -0.00166 0.00000 -0.00003 0.00000 -0.00003 -0.00169 D40 3.13811 0.00000 -0.00003 0.00002 -0.00001 3.13810 D41 3.14004 0.00000 -0.00002 -0.00005 -0.00007 3.13997 D42 -0.00337 0.00000 -0.00001 -0.00003 -0.00005 -0.00342 D43 0.00324 0.00000 0.00004 0.00004 0.00008 0.00332 D44 3.13913 0.00000 0.00003 0.00004 0.00007 3.13920 D45 -3.13653 0.00000 0.00004 0.00002 0.00006 -3.13647 D46 -0.00063 0.00000 0.00003 0.00002 0.00005 -0.00059 D47 0.00064 0.00000 -0.00003 -0.00004 -0.00007 0.00057 D48 3.13244 0.00000 -0.00002 -0.00002 -0.00004 3.13241 D49 -3.13555 0.00000 -0.00002 -0.00004 -0.00006 -3.13561 D50 -0.00375 0.00000 -0.00001 -0.00001 -0.00003 -0.00377 D51 0.00232 0.00000 -0.00001 0.00008 0.00007 0.00239 D52 3.13833 0.00000 -0.00002 0.00008 0.00006 3.13839 D53 -0.00626 0.00000 0.00001 0.00000 0.00001 -0.00625 D54 3.12861 0.00000 -0.00001 0.00000 -0.00001 3.12860 D55 -3.13788 0.00000 0.00001 -0.00003 -0.00002 -3.13790 D56 -0.00300 0.00000 -0.00001 -0.00003 -0.00004 -0.00305 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003553 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-9.007488D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035142 0.082513 -0.014909 2 6 0 -0.004417 0.133909 1.528099 3 6 0 1.384517 0.076184 2.127963 4 6 0 1.879953 -1.097721 2.706324 5 6 0 3.151238 -1.145712 3.278912 6 6 0 3.957020 -0.002022 3.278482 7 6 0 3.478982 1.183147 2.706566 8 6 0 2.205470 1.213681 2.143711 9 1 0 1.842692 2.144992 1.713902 10 1 0 4.107674 2.068464 2.718250 11 8 0 5.211449 0.021585 3.824638 12 1 0 5.419442 -0.855233 4.186834 13 1 0 3.515080 -2.068285 3.725975 14 1 0 1.265101 -1.993889 2.712171 15 1 0 -0.489470 1.067023 1.844727 16 1 0 -0.614231 -0.691179 1.915927 17 7 0 -1.447761 0.339670 -0.495613 18 1 0 -1.718114 -0.643241 -0.803567 19 1 0 -2.081174 0.702428 0.221493 20 1 0 -1.487465 0.968103 -1.301113 21 6 0 0.319942 -1.333510 -0.596212 22 8 0 -0.690934 -1.987260 -1.002900 23 8 0 1.516216 -1.663010 -0.577702 24 1 0 0.617322 0.847588 -0.437572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544169 0.000000 3 C 2.570480 1.514037 0.000000 4 C 3.530672 2.540861 1.399289 0.000000 5 C 4.744556 3.828961 2.437010 1.395108 0.000000 6 C 5.175995 4.333048 2.819146 2.417050 1.399040 7 C 4.578962 3.824102 2.438633 2.785543 2.420450 8 C 3.310517 2.535447 1.402894 2.401057 2.783864 9 H 3.281596 2.736931 2.159013 3.391383 3.871729 10 H 5.345754 4.697687 3.425377 3.871384 3.400006 11 O 6.501734 5.700173 4.186538 3.688135 2.429994 12 H 6.948849 6.120909 4.624620 3.844307 2.460376 13 H 5.587863 4.697571 3.419311 2.157620 1.087836 14 H 3.665930 2.746130 2.154243 1.086827 2.144320 15 H 2.152654 1.098285 2.138647 3.323045 4.495313 16 H 2.159182 1.096838 2.151464 2.647821 4.030271 17 N 1.514166 2.494191 3.869673 4.836545 6.132226 18 H 1.995269 2.996228 4.328714 5.046977 6.374144 19 H 2.150913 2.518600 4.004725 5.010533 6.335737 20 H 2.132565 3.301477 4.560960 5.627315 6.852913 21 C 1.571343 2.602158 3.246797 3.660051 4.802925 22 O 2.385404 3.372925 4.285744 4.599900 5.814156 23 O 2.402144 3.158423 3.219124 3.352116 4.220707 24 H 1.090731 2.181687 2.786686 3.906730 4.919983 6 7 8 9 10 6 C 0.000000 7 C 1.400083 0.000000 8 C 2.415278 1.392685 0.000000 9 H 3.395285 2.141956 1.087972 0.000000 10 H 2.150226 1.085899 2.163130 2.478854 0.000000 11 O 1.368370 2.366591 3.644519 4.506949 2.575292 12 H 1.921393 3.179870 4.334095 5.282981 3.524980 13 H 2.159862 3.407683 3.871684 4.959539 4.298764 14 H 3.396272 3.872319 3.390567 4.296567 4.958122 15 H 4.792680 4.062618 2.715438 2.572570 4.785359 16 H 4.819526 4.570843 3.410439 3.757812 5.527725 17 N 6.600924 5.936177 4.590863 4.355253 6.646842 18 H 7.020074 6.531963 5.246820 5.176025 7.327780 19 H 6.804499 6.109174 4.725634 4.439031 6.811879 20 H 7.180268 6.385400 5.056173 4.643849 6.976508 21 C 5.478545 5.217417 4.189341 4.444702 6.075032 22 O 6.623812 6.418709 5.341942 5.556599 7.302226 23 O 4.856600 4.768592 4.019516 4.456334 5.612740 24 H 5.067985 4.264657 3.052746 2.795287 4.861307 11 12 13 14 15 11 O 0.000000 12 H 0.971214 0.000000 13 H 2.693504 2.304449 0.000000 14 H 4.568739 4.552990 2.468954 0.000000 15 H 6.124824 6.640466 5.422699 3.633203 0.000000 16 H 6.171690 6.448965 4.714223 2.421353 1.764060 17 N 7.944232 8.397118 6.946210 4.805726 2.631455 18 H 8.359493 8.711703 7.066387 4.804606 3.383494 19 H 8.162631 8.626093 7.160747 4.967007 2.302463 20 H 8.487913 9.008190 7.714708 5.697058 3.301831 21 C 6.731051 7.007937 5.424951 3.503545 3.517939 22 O 7.885348 8.096390 6.329247 4.198556 4.180695 23 O 5.989424 6.211963 4.762492 3.315992 4.164614 24 H 6.320974 6.880777 5.851020 4.291211 2.545982 16 17 18 19 20 16 H 0.000000 17 N 2.751899 0.000000 18 H 2.935388 1.064914 0.000000 19 H 2.639160 1.023253 1.730140 0.000000 20 H 3.723586 1.022415 1.702110 1.655717 0.000000 21 C 2.756104 2.436068 2.161745 3.252544 3.010155 22 O 3.194567 2.498946 1.703297 3.265934 3.075315 23 O 3.420737 3.578075 3.398799 4.378951 4.058100 24 H 3.069769 2.127420 2.794779 2.781603 2.278235 21 22 23 24 21 C 0.000000 22 O 1.270691 0.000000 23 O 1.240960 2.271000 0.000000 24 H 2.206988 3.172932 2.670346 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037398 -0.587264 -0.302279 2 6 0 1.021675 -0.931399 0.808729 3 6 0 -0.408978 -0.555272 0.486133 4 6 0 -1.009617 0.575790 1.049997 5 6 0 -2.334726 0.910895 0.770502 6 6 0 -3.087531 0.106915 -0.092176 7 6 0 -2.505611 -1.030336 -0.665117 8 6 0 -1.182873 -1.351897 -0.370947 9 1 0 -0.747894 -2.245353 -0.813905 10 1 0 -3.099782 -1.653500 -1.326785 11 8 0 -4.391801 0.375529 -0.407079 12 1 0 -4.672798 1.182666 0.054254 13 1 0 -2.782619 1.793165 1.222585 14 1 0 -0.435816 1.209935 1.720672 15 1 0 1.072257 -2.013562 0.989270 16 1 0 1.338767 -0.437365 1.735248 17 7 0 3.385236 -1.179465 0.051741 18 1 0 3.908755 -0.293071 0.324275 19 1 0 3.363017 -1.859523 0.815987 20 1 0 3.852459 -1.614825 -0.746693 21 6 0 2.314306 0.953800 -0.434797 22 8 0 3.422429 1.319149 0.068432 23 8 0 1.435014 1.636006 -0.983816 24 1 0 1.717605 -1.005186 -1.257668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8819425 0.3999329 0.3647002 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.6835325618 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000027 0.000024 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10807212. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 5.13D-15 for 1414 1393. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1670. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-11 for 1808 1806. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -630.015042315 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0093 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001788 -0.000000639 0.000000879 2 6 -0.000001208 0.000001595 0.000000700 3 6 0.000000491 0.000001147 0.000001218 4 6 0.000001398 0.000006322 -0.000002129 5 6 0.000002491 0.000007257 0.000002302 6 6 0.000002069 -0.000000557 -0.000004612 7 6 0.000001044 0.000000237 -0.000009409 8 6 0.000006035 0.000001441 -0.000005016 9 1 0.000003836 0.000000394 -0.000009902 10 1 0.000006008 0.000000586 -0.000012836 11 8 0.000002114 0.000003123 -0.000003686 12 1 0.000002825 0.000003406 -0.000003687 13 1 -0.000000411 0.000004501 0.000005525 14 1 -0.000002945 0.000004260 0.000009163 15 1 0.000002614 0.000004936 -0.000003167 16 1 -0.000000607 0.000005277 0.000005312 17 7 -0.000005634 -0.000006723 0.000007687 18 1 -0.000003813 -0.000003672 0.000002164 19 1 -0.000000423 0.000002933 0.000000416 20 1 -0.000001165 -0.000004484 -0.000001544 21 6 -0.000005927 -0.000011044 0.000006901 22 8 -0.000007320 -0.000003999 0.000010781 23 8 -0.000000131 -0.000008655 0.000005505 24 1 0.000000446 -0.000007642 -0.000002563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012836 RMS 0.000004857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005223 RMS 0.000001231 Search for a local minimum. Step number 52 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 42 43 44 45 46 47 48 49 50 51 52 DE= 1.89D-07 DEPred=-9.01D-09 R=-2.09D+01 Trust test=-2.09D+01 RLast= 4.26D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 1 1 0 1 -1 1 0 0 -1 -1 -1 -1 -1 -1 1 ITU= 0 1 -1 0 -1 0 -1 1 -1 0 0 -1 1 -1 -1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00059 0.00099 0.00200 0.01083 0.01609 Eigenvalues --- 0.02111 0.02407 0.02473 0.02721 0.02785 Eigenvalues --- 0.02813 0.02838 0.02855 0.02897 0.03823 Eigenvalues --- 0.04423 0.04636 0.04745 0.05389 0.05883 Eigenvalues --- 0.06598 0.08425 0.09535 0.11425 0.12963 Eigenvalues --- 0.15249 0.15683 0.15838 0.15968 0.15980 Eigenvalues --- 0.16106 0.16503 0.16837 0.19558 0.21478 Eigenvalues --- 0.22114 0.22569 0.23663 0.23919 0.24904 Eigenvalues --- 0.25640 0.26517 0.27779 0.30355 0.30861 Eigenvalues --- 0.32021 0.32068 0.32234 0.33087 0.33249 Eigenvalues --- 0.33290 0.33414 0.33849 0.38090 0.42819 Eigenvalues --- 0.49798 0.50428 0.51978 0.52935 0.53216 Eigenvalues --- 0.54936 0.56137 0.56365 0.57451 0.74512 Eigenvalues --- 0.95249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-4.54326622D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.91283 0.25325 -0.09701 -0.07987 0.01080 Iteration 1 RMS(Cart)= 0.00020126 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91806 0.00000 0.00001 -0.00001 0.00001 2.91806 R2 2.86136 0.00000 0.00000 0.00001 0.00001 2.86137 R3 2.96941 0.00000 0.00000 0.00001 0.00001 2.96942 R4 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R5 2.86112 0.00000 0.00000 0.00000 0.00000 2.86111 R6 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R7 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 R8 2.64427 0.00000 0.00000 0.00000 0.00000 2.64427 R9 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R10 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R11 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R12 2.64380 0.00000 0.00000 0.00000 0.00000 2.64380 R13 2.05571 0.00000 0.00000 0.00000 0.00000 2.05571 R14 2.64577 0.00000 -0.00001 0.00000 0.00000 2.64577 R15 2.58584 0.00000 0.00000 0.00000 0.00000 2.58584 R16 2.63179 0.00000 0.00000 0.00000 0.00000 2.63179 R17 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R18 2.05597 0.00000 0.00000 0.00000 0.00000 2.05597 R19 1.83533 0.00000 0.00000 0.00000 0.00000 1.83533 R20 2.01240 0.00000 -0.00001 0.00001 0.00001 2.01240 R21 1.93367 0.00000 0.00000 0.00001 0.00000 1.93367 R22 1.93209 0.00000 0.00000 0.00001 0.00000 1.93209 R23 2.40126 0.00000 -0.00001 0.00001 0.00000 2.40125 R24 2.34508 0.00001 0.00000 0.00000 0.00001 2.34508 A1 1.90725 0.00000 0.00002 0.00000 0.00002 1.90727 A2 1.97704 0.00000 0.00002 0.00000 0.00002 1.97705 A3 1.93046 0.00000 -0.00001 -0.00001 -0.00002 1.93044 A4 1.81978 0.00000 0.00002 -0.00001 0.00001 1.81979 A5 1.89223 0.00000 -0.00001 0.00001 0.00000 1.89223 A6 1.93218 0.00000 -0.00002 0.00000 -0.00002 1.93216 A7 1.99642 -0.00001 -0.00001 -0.00001 -0.00003 1.99639 A8 1.88343 0.00000 0.00000 0.00000 -0.00001 1.88342 A9 1.89359 0.00000 0.00001 0.00001 0.00002 1.89361 A10 1.90004 0.00000 0.00000 0.00000 0.00000 1.90003 A11 1.91906 0.00000 0.00001 0.00000 0.00002 1.91908 A12 1.86673 0.00000 -0.00001 0.00001 0.00000 1.86673 A13 2.11829 0.00000 0.00002 0.00000 0.00001 2.11831 A14 2.10641 0.00000 -0.00001 0.00000 -0.00001 2.10640 A15 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 A16 2.11898 0.00000 0.00000 0.00000 0.00000 2.11898 A17 2.08711 0.00000 0.00001 0.00000 0.00000 2.08712 A18 2.07710 0.00000 0.00000 0.00000 0.00000 2.07709 A19 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A20 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A21 2.09530 0.00000 -0.00001 0.00000 0.00000 2.09530 A22 2.08918 0.00000 0.00000 0.00000 0.00000 2.08917 A23 2.14358 0.00000 0.00000 0.00000 0.00000 2.14358 A24 2.05041 0.00000 0.00000 0.00000 0.00000 2.05042 A25 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A26 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A27 2.11284 0.00000 0.00000 0.00000 0.00000 2.11284 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.08806 0.00000 0.00000 0.00000 -0.00001 2.08806 A30 2.07526 0.00000 0.00000 0.00000 0.00000 2.07527 A31 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A32 1.74355 0.00000 0.00002 0.00000 0.00002 1.74357 A33 1.99899 0.00000 -0.00002 0.00001 0.00000 1.99899 A34 1.97223 0.00000 0.00000 -0.00002 -0.00002 1.97221 A35 1.95274 0.00000 -0.00003 0.00004 0.00000 1.95274 A36 1.90671 0.00000 0.00003 -0.00001 0.00002 1.90673 A37 1.88618 0.00000 0.00000 -0.00002 -0.00001 1.88617 A38 1.98478 0.00000 -0.00001 0.00000 -0.00001 1.98477 A39 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 A40 2.25888 0.00000 0.00001 0.00000 0.00001 2.25888 D1 -3.00574 0.00000 0.00013 0.00001 0.00013 -3.00561 D2 -0.88855 0.00000 0.00012 -0.00001 0.00011 -0.88844 D3 1.12819 0.00000 0.00011 0.00000 0.00011 1.12830 D4 1.25701 0.00000 0.00009 0.00001 0.00009 1.25710 D5 -2.90898 0.00000 0.00008 -0.00001 0.00007 -2.90891 D6 -0.89225 0.00000 0.00007 0.00000 0.00008 -0.89218 D7 -0.92391 0.00000 0.00011 0.00002 0.00013 -0.92377 D8 1.19329 0.00000 0.00010 0.00000 0.00011 1.19339 D9 -3.07317 0.00000 0.00010 0.00002 0.00011 -3.07305 D10 -1.86314 0.00000 -0.00019 -0.00006 -0.00025 -1.86339 D11 0.22613 0.00000 -0.00023 -0.00001 -0.00024 0.22589 D12 2.39634 0.00000 -0.00024 -0.00004 -0.00027 2.39607 D13 0.25554 0.00000 -0.00016 -0.00006 -0.00022 0.25533 D14 2.34481 0.00000 -0.00019 -0.00001 -0.00020 2.34460 D15 -1.76817 0.00000 -0.00020 -0.00004 -0.00024 -1.76840 D16 2.31470 0.00000 -0.00018 -0.00006 -0.00024 2.31446 D17 -1.87922 0.00000 -0.00021 -0.00001 -0.00022 -1.87945 D18 0.29099 0.00000 -0.00022 -0.00004 -0.00026 0.29073 D19 1.80333 0.00000 0.00016 0.00001 0.00018 1.80351 D20 -1.31963 0.00000 0.00014 0.00000 0.00014 -1.31949 D21 -0.26835 0.00000 0.00013 0.00001 0.00014 -0.26822 D22 2.89187 0.00000 0.00010 0.00000 0.00010 2.89198 D23 -2.29987 0.00000 0.00014 0.00000 0.00014 -2.29973 D24 0.86036 0.00000 0.00012 -0.00001 0.00011 0.86046 D25 -1.80069 0.00000 0.00021 0.00007 0.00027 -1.80042 D26 1.36392 0.00000 0.00015 0.00005 0.00020 1.36412 D27 2.37447 0.00000 0.00022 0.00008 0.00030 2.37478 D28 -0.74410 0.00000 0.00016 0.00007 0.00023 -0.74387 D29 0.33476 0.00000 0.00022 0.00007 0.00029 0.33506 D30 -2.78381 0.00000 0.00016 0.00006 0.00022 -2.78359 D31 -3.12295 0.00000 -0.00005 0.00001 -0.00004 -3.12299 D32 0.01857 0.00000 -0.00008 -0.00003 -0.00010 0.01847 D33 -0.00376 0.00000 0.00001 0.00002 0.00003 -0.00373 D34 3.13776 0.00000 -0.00002 -0.00001 -0.00003 3.13773 D35 3.12711 0.00000 0.00006 0.00000 0.00006 3.12716 D36 -0.00770 0.00000 0.00006 0.00000 0.00006 -0.00764 D37 0.00776 0.00000 0.00000 -0.00001 -0.00001 0.00775 D38 -3.12704 0.00000 0.00000 -0.00002 -0.00001 -3.12705 D39 -0.00169 0.00000 -0.00002 -0.00001 -0.00003 -0.00172 D40 3.13810 0.00000 -0.00002 -0.00002 -0.00004 3.13806 D41 3.13997 0.00000 0.00000 0.00002 0.00003 3.14000 D42 -0.00342 0.00000 0.00000 0.00002 0.00002 -0.00341 D43 0.00332 0.00000 0.00002 -0.00001 0.00002 0.00334 D44 3.13920 0.00000 0.00002 -0.00002 0.00000 3.13920 D45 -3.13647 0.00000 0.00003 0.00000 0.00003 -3.13644 D46 -0.00059 0.00000 0.00002 -0.00001 0.00001 -0.00058 D47 0.00057 0.00000 -0.00001 0.00001 0.00000 0.00057 D48 3.13241 0.00000 -0.00001 0.00001 0.00000 3.13241 D49 -3.13561 0.00000 -0.00001 0.00002 0.00002 -3.13559 D50 -0.00377 0.00000 0.00000 0.00002 0.00002 -0.00376 D51 0.00239 0.00000 0.00001 0.00007 0.00008 0.00246 D52 3.13839 0.00000 0.00000 0.00006 0.00006 3.13845 D53 -0.00625 0.00000 0.00000 0.00000 0.00000 -0.00625 D54 3.12860 0.00000 0.00000 0.00000 0.00000 3.12860 D55 -3.13790 0.00000 -0.00001 0.00000 0.00000 -3.13790 D56 -0.00305 0.00000 -0.00001 0.00000 0.00000 -0.00305 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000836 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.460741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5142 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5713 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.514 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3993 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4029 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.399 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4001 -DE/DX = 0.0 ! ! R15 R(6,11) 1.3684 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3927 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,9) 1.088 -DE/DX = 0.0 ! ! R19 R(11,12) 0.9712 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0649 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0233 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0224 -DE/DX = 0.0 ! ! R23 R(21,22) 1.2707 -DE/DX = 0.0 ! ! R24 R(21,23) 1.241 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.2774 -DE/DX = 0.0 ! ! A2 A(2,1,21) 113.276 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.6075 -DE/DX = 0.0 ! ! A4 A(17,1,21) 104.2659 -DE/DX = 0.0 ! ! A5 A(17,1,24) 108.4165 -DE/DX = 0.0 ! ! A6 A(21,1,24) 110.7059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3864 -DE/DX = 0.0 ! ! A8 A(1,2,15) 107.9127 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.495 -DE/DX = 0.0 ! ! A10 A(3,2,15) 108.864 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.9538 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.9557 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.3693 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.6882 -DE/DX = 0.0 ! ! A15 A(4,3,8) 117.9299 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.4085 -DE/DX = 0.0 ! ! A17 A(3,4,14) 119.5826 -DE/DX = 0.0 ! ! A18 A(5,4,14) 119.0089 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.7745 -DE/DX = 0.0 ! ! A20 A(4,5,13) 120.1737 -DE/DX = 0.0 ! ! A21 A(6,5,13) 120.0517 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.7009 -DE/DX = 0.0 ! ! A23 A(5,6,11) 122.8183 -DE/DX = 0.0 ! ! A24 A(7,6,11) 117.4801 -DE/DX = 0.0 ! ! A25 A(6,7,8) 119.727 -DE/DX = 0.0 ! ! A26 A(6,7,10) 119.2135 -DE/DX = 0.0 ! ! A27 A(8,7,10) 121.057 -DE/DX = 0.0 ! ! A28 A(3,8,7) 121.4578 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.6373 -DE/DX = 0.0 ! ! A30 A(7,8,9) 118.9038 -DE/DX = 0.0 ! ! A31 A(6,11,12) 109.2444 -DE/DX = 0.0 ! ! A32 A(1,17,18) 99.8982 -DE/DX = 0.0 ! ! A33 A(1,17,19) 114.5336 -DE/DX = 0.0 ! ! A34 A(1,17,20) 113.0003 -DE/DX = 0.0 ! ! A35 A(18,17,19) 111.8837 -DE/DX = 0.0 ! ! A36 A(18,17,20) 109.2467 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.0703 -DE/DX = 0.0 ! ! A38 A(1,21,22) 113.7195 -DE/DX = 0.0 ! ! A39 A(1,21,23) 116.846 -DE/DX = 0.0 ! ! A40 A(22,21,23) 129.424 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -172.2163 -DE/DX = 0.0 ! ! D2 D(17,1,2,15) -50.91 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 64.6402 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 72.0212 -DE/DX = 0.0 ! ! D5 D(21,1,2,15) -166.6725 -DE/DX = 0.0 ! ! D6 D(21,1,2,16) -51.1222 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -52.936 -DE/DX = 0.0 ! ! D8 D(24,1,2,15) 68.3704 -DE/DX = 0.0 ! ! D9 D(24,1,2,16) -176.0794 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -106.7499 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) 12.9562 -DE/DX = 0.0 ! ! D12 D(2,1,17,20) 137.3002 -DE/DX = 0.0 ! ! D13 D(21,1,17,18) 14.6415 -DE/DX = 0.0 ! ! D14 D(21,1,17,19) 134.3476 -DE/DX = 0.0 ! ! D15 D(21,1,17,20) -101.3084 -DE/DX = 0.0 ! ! D16 D(24,1,17,18) 132.6225 -DE/DX = 0.0 ! ! D17 D(24,1,17,19) -107.6715 -DE/DX = 0.0 ! ! D18 D(24,1,17,20) 16.6725 -DE/DX = 0.0 ! ! D19 D(2,1,21,22) 103.3233 -DE/DX = 0.0 ! ! D20 D(2,1,21,23) -75.6093 -DE/DX = 0.0 ! ! D21 D(17,1,21,22) -15.3754 -DE/DX = 0.0 ! ! D22 D(17,1,21,23) 165.692 -DE/DX = 0.0 ! ! D23 D(24,1,21,22) -131.7726 -DE/DX = 0.0 ! ! D24 D(24,1,21,23) 49.2947 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -103.1719 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) 78.1471 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) 136.0472 -DE/DX = 0.0 ! ! D28 D(15,2,3,8) -42.6338 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 19.1806 -DE/DX = 0.0 ! ! D30 D(16,2,3,8) -159.5005 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -178.9318 -DE/DX = 0.0 ! ! D32 D(2,3,4,14) 1.0642 -DE/DX = 0.0 ! ! D33 D(8,3,4,5) -0.2156 -DE/DX = 0.0 ! ! D34 D(8,3,4,14) 179.7804 -DE/DX = 0.0 ! ! D35 D(2,3,8,7) 179.17 -DE/DX = 0.0 ! ! D36 D(2,3,8,9) -0.441 -DE/DX = 0.0 ! ! D37 D(4,3,8,7) 0.4446 -DE/DX = 0.0 ! ! D38 D(4,3,8,9) -179.1664 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -0.0967 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 179.7999 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 179.9073 -DE/DX = 0.0 ! ! D42 D(14,4,5,13) -0.1962 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) 0.1903 -DE/DX = 0.0 ! ! D44 D(4,5,6,11) 179.863 -DE/DX = 0.0 ! ! D45 D(13,5,6,7) -179.7063 -DE/DX = 0.0 ! ! D46 D(13,5,6,11) -0.0337 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) 0.0328 -DE/DX = 0.0 ! ! D48 D(5,6,7,10) 179.4737 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) -179.6571 -DE/DX = 0.0 ! ! D50 D(11,6,7,10) -0.2163 -DE/DX = 0.0 ! ! D51 D(5,6,11,12) 0.1368 -DE/DX = 0.0 ! ! D52 D(7,6,11,12) 179.8163 -DE/DX = 0.0 ! ! D53 D(6,7,8,3) -0.3579 -DE/DX = 0.0 ! ! D54 D(6,7,8,9) 179.2558 -DE/DX = 0.0 ! ! D55 D(10,7,8,3) -179.7883 -DE/DX = 0.0 ! ! D56 D(10,7,8,9) -0.1745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035142 0.082513 -0.014909 2 6 0 -0.004417 0.133909 1.528099 3 6 0 1.384517 0.076184 2.127963 4 6 0 1.879953 -1.097721 2.706324 5 6 0 3.151238 -1.145712 3.278912 6 6 0 3.957020 -0.002022 3.278482 7 6 0 3.478982 1.183147 2.706566 8 6 0 2.205470 1.213681 2.143711 9 1 0 1.842692 2.144992 1.713902 10 1 0 4.107674 2.068464 2.718250 11 8 0 5.211449 0.021585 3.824638 12 1 0 5.419442 -0.855233 4.186834 13 1 0 3.515080 -2.068285 3.725975 14 1 0 1.265101 -1.993889 2.712171 15 1 0 -0.489470 1.067023 1.844727 16 1 0 -0.614231 -0.691179 1.915927 17 7 0 -1.447761 0.339670 -0.495613 18 1 0 -1.718114 -0.643241 -0.803567 19 1 0 -2.081174 0.702428 0.221493 20 1 0 -1.487465 0.968103 -1.301113 21 6 0 0.319942 -1.333510 -0.596212 22 8 0 -0.690934 -1.987260 -1.002900 23 8 0 1.516216 -1.663010 -0.577702 24 1 0 0.617322 0.847588 -0.437572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544169 0.000000 3 C 2.570480 1.514037 0.000000 4 C 3.530672 2.540861 1.399289 0.000000 5 C 4.744556 3.828961 2.437010 1.395108 0.000000 6 C 5.175995 4.333048 2.819146 2.417050 1.399040 7 C 4.578962 3.824102 2.438633 2.785543 2.420450 8 C 3.310517 2.535447 1.402894 2.401057 2.783864 9 H 3.281596 2.736931 2.159013 3.391383 3.871729 10 H 5.345754 4.697687 3.425377 3.871384 3.400006 11 O 6.501734 5.700173 4.186538 3.688135 2.429994 12 H 6.948849 6.120909 4.624620 3.844307 2.460376 13 H 5.587863 4.697571 3.419311 2.157620 1.087836 14 H 3.665930 2.746130 2.154243 1.086827 2.144320 15 H 2.152654 1.098285 2.138647 3.323045 4.495313 16 H 2.159182 1.096838 2.151464 2.647821 4.030271 17 N 1.514166 2.494191 3.869673 4.836545 6.132226 18 H 1.995269 2.996228 4.328714 5.046977 6.374144 19 H 2.150913 2.518600 4.004725 5.010533 6.335737 20 H 2.132565 3.301477 4.560960 5.627315 6.852913 21 C 1.571343 2.602158 3.246797 3.660051 4.802925 22 O 2.385404 3.372925 4.285744 4.599900 5.814156 23 O 2.402144 3.158423 3.219124 3.352116 4.220707 24 H 1.090731 2.181687 2.786686 3.906730 4.919983 6 7 8 9 10 6 C 0.000000 7 C 1.400083 0.000000 8 C 2.415278 1.392685 0.000000 9 H 3.395285 2.141956 1.087972 0.000000 10 H 2.150226 1.085899 2.163130 2.478854 0.000000 11 O 1.368370 2.366591 3.644519 4.506949 2.575292 12 H 1.921393 3.179870 4.334095 5.282981 3.524980 13 H 2.159862 3.407683 3.871684 4.959539 4.298764 14 H 3.396272 3.872319 3.390567 4.296567 4.958122 15 H 4.792680 4.062618 2.715438 2.572570 4.785359 16 H 4.819526 4.570843 3.410439 3.757812 5.527725 17 N 6.600924 5.936177 4.590863 4.355253 6.646842 18 H 7.020074 6.531963 5.246820 5.176025 7.327780 19 H 6.804499 6.109174 4.725634 4.439031 6.811879 20 H 7.180268 6.385400 5.056173 4.643849 6.976508 21 C 5.478545 5.217417 4.189341 4.444702 6.075032 22 O 6.623812 6.418709 5.341942 5.556599 7.302226 23 O 4.856600 4.768592 4.019516 4.456334 5.612740 24 H 5.067985 4.264657 3.052746 2.795287 4.861307 11 12 13 14 15 11 O 0.000000 12 H 0.971214 0.000000 13 H 2.693504 2.304449 0.000000 14 H 4.568739 4.552990 2.468954 0.000000 15 H 6.124824 6.640466 5.422699 3.633203 0.000000 16 H 6.171690 6.448965 4.714223 2.421353 1.764060 17 N 7.944232 8.397118 6.946210 4.805726 2.631455 18 H 8.359493 8.711703 7.066387 4.804606 3.383494 19 H 8.162631 8.626093 7.160747 4.967007 2.302463 20 H 8.487913 9.008190 7.714708 5.697058 3.301831 21 C 6.731051 7.007937 5.424951 3.503545 3.517939 22 O 7.885348 8.096390 6.329247 4.198556 4.180695 23 O 5.989424 6.211963 4.762492 3.315992 4.164614 24 H 6.320974 6.880777 5.851020 4.291211 2.545982 16 17 18 19 20 16 H 0.000000 17 N 2.751899 0.000000 18 H 2.935388 1.064914 0.000000 19 H 2.639160 1.023253 1.730140 0.000000 20 H 3.723586 1.022415 1.702110 1.655717 0.000000 21 C 2.756104 2.436068 2.161745 3.252544 3.010155 22 O 3.194567 2.498946 1.703297 3.265934 3.075315 23 O 3.420737 3.578075 3.398799 4.378951 4.058100 24 H 3.069769 2.127420 2.794779 2.781603 2.278235 21 22 23 24 21 C 0.000000 22 O 1.270691 0.000000 23 O 1.240960 2.271000 0.000000 24 H 2.206988 3.172932 2.670346 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037398 -0.587264 -0.302279 2 6 0 1.021675 -0.931399 0.808729 3 6 0 -0.408978 -0.555272 0.486133 4 6 0 -1.009617 0.575790 1.049997 5 6 0 -2.334726 0.910895 0.770502 6 6 0 -3.087531 0.106915 -0.092176 7 6 0 -2.505611 -1.030336 -0.665117 8 6 0 -1.182873 -1.351897 -0.370947 9 1 0 -0.747894 -2.245353 -0.813905 10 1 0 -3.099782 -1.653500 -1.326785 11 8 0 -4.391801 0.375529 -0.407079 12 1 0 -4.672798 1.182666 0.054254 13 1 0 -2.782619 1.793165 1.222585 14 1 0 -0.435816 1.209935 1.720672 15 1 0 1.072257 -2.013562 0.989270 16 1 0 1.338767 -0.437365 1.735248 17 7 0 3.385236 -1.179465 0.051741 18 1 0 3.908755 -0.293071 0.324275 19 1 0 3.363017 -1.859523 0.815987 20 1 0 3.852459 -1.614825 -0.746693 21 6 0 2.314306 0.953800 -0.434797 22 8 0 3.422429 1.319149 0.068432 23 8 0 1.435014 1.636006 -0.983816 24 1 0 1.717605 -1.005186 -1.257668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8819425 0.3999329 0.3647002 ********************************************************************** 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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17931 -19.09664 -19.08443 -14.43375 -10.27346 Alpha occ. eigenvalues -- -10.25129 -10.24334 -10.20538 -10.19507 -10.19238 Alpha occ. eigenvalues -- -10.19217 -10.18943 -10.18747 -1.05843 -1.02962 Alpha occ. eigenvalues -- -0.98020 -0.93600 -0.85567 -0.78960 -0.74857 Alpha occ. eigenvalues -- -0.72593 -0.65905 -0.62205 -0.59583 -0.57366 Alpha occ. eigenvalues -- -0.56002 -0.54321 -0.51576 -0.48411 -0.47936 Alpha occ. eigenvalues -- -0.46229 -0.44251 -0.42759 -0.42116 -0.41241 Alpha occ. eigenvalues -- -0.40526 -0.39694 -0.39345 -0.37208 -0.36170 Alpha occ. eigenvalues -- -0.35504 -0.33737 -0.32933 -0.25562 -0.25085 Alpha occ. eigenvalues -- -0.24696 -0.23252 -0.21560 Alpha virt. eigenvalues -- -0.00463 0.00696 0.05157 0.05446 0.08349 Alpha virt. eigenvalues -- 0.09453 0.10098 0.12667 0.13314 0.15049 Alpha virt. eigenvalues -- 0.15635 0.16797 0.17172 0.18167 0.18941 Alpha virt. eigenvalues -- 0.20081 0.22927 0.24990 0.26102 0.27519 Alpha virt. eigenvalues -- 0.31806 0.33158 0.34130 0.34695 0.36035 Alpha virt. eigenvalues -- 0.42136 0.48720 0.49772 0.51218 0.52842 Alpha virt. eigenvalues -- 0.52987 0.54170 0.55562 0.57741 0.58738 Alpha virt. eigenvalues -- 0.59182 0.59501 0.60571 0.61193 0.62526 Alpha virt. eigenvalues -- 0.64015 0.64683 0.65948 0.66195 0.67193 Alpha virt. eigenvalues -- 0.69524 0.72742 0.73789 0.74835 0.75520 Alpha virt. eigenvalues -- 0.78224 0.80069 0.81813 0.82830 0.83256 Alpha virt. eigenvalues -- 0.83658 0.84624 0.87032 0.87356 0.88552 Alpha virt. eigenvalues -- 0.89321 0.90219 0.90586 0.91893 0.92605 Alpha virt. eigenvalues -- 0.94333 0.95489 0.96394 0.98381 1.00185 Alpha virt. eigenvalues -- 1.00659 1.04075 1.04693 1.07222 1.10237 Alpha virt. eigenvalues -- 1.11645 1.15977 1.16823 1.18553 1.20030 Alpha virt. eigenvalues -- 1.23663 1.24869 1.27983 1.31150 1.36558 Alpha virt. eigenvalues -- 1.40160 1.41848 1.45133 1.45807 1.46283 Alpha virt. eigenvalues -- 1.46793 1.49320 1.50446 1.51197 1.56978 Alpha virt. eigenvalues -- 1.60654 1.66782 1.71985 1.73068 1.74608 Alpha virt. eigenvalues -- 1.76032 1.77873 1.78845 1.79656 1.82596 Alpha virt. eigenvalues -- 1.84365 1.85931 1.86941 1.87748 1.90096 Alpha virt. eigenvalues -- 1.92677 1.93628 1.95725 1.96502 1.97627 Alpha virt. eigenvalues -- 1.97934 2.01680 2.04266 2.06498 2.06711 Alpha virt. eigenvalues -- 2.09378 2.12304 2.13229 2.13741 2.14697 Alpha virt. eigenvalues -- 2.20722 2.26142 2.27449 2.30012 2.31278 Alpha virt. eigenvalues -- 2.32236 2.35814 2.39120 2.40935 2.41842 Alpha virt. eigenvalues -- 2.46525 2.49870 2.51448 2.58374 2.60166 Alpha virt. eigenvalues -- 2.61421 2.65224 2.66105 2.70128 2.74497 Alpha virt. eigenvalues -- 2.75870 2.79024 2.83684 2.88668 2.89057 Alpha virt. eigenvalues -- 2.94353 2.96855 2.98382 3.11550 3.15586 Alpha virt. eigenvalues -- 3.41349 3.78558 3.93599 3.97177 4.10251 Alpha virt. eigenvalues -- 4.11899 4.16585 4.23644 4.32238 4.34167 Alpha virt. eigenvalues -- 4.38331 4.49184 4.63849 4.75048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478011 0.329471 -0.039401 -0.002091 -0.000104 0.000015 2 C 0.329471 5.197304 0.356501 -0.050701 0.007434 0.000323 3 C -0.039401 0.356501 4.628927 0.553691 -0.029267 -0.031519 4 C -0.002091 -0.050701 0.553691 4.971464 0.465525 -0.008974 5 C -0.000104 0.007434 -0.029267 0.465525 5.115820 0.505872 6 C 0.000015 0.000323 -0.031519 -0.008974 0.505872 4.491349 7 C 0.000076 0.006450 -0.028004 -0.043076 -0.065469 0.540289 8 C -0.004180 -0.062387 0.536021 -0.030427 -0.046406 -0.019097 9 H 0.000503 -0.008807 -0.044907 0.006028 0.000339 0.004356 10 H -0.000001 -0.000154 0.003812 0.000208 0.006669 -0.039069 11 O 0.000000 0.000000 0.000235 0.004562 -0.058297 0.282029 12 H 0.000000 0.000000 -0.000031 0.000543 -0.003465 -0.028910 13 H 0.000000 -0.000161 0.003318 -0.032066 0.350718 -0.041622 14 H 0.000089 -0.009726 -0.039110 0.353651 -0.039280 0.003162 15 H -0.040398 0.362079 -0.026584 0.002472 -0.000189 0.000018 16 H -0.041741 0.357540 -0.025622 -0.004071 0.000161 0.000010 17 N 0.124596 -0.036094 0.003175 -0.000038 0.000001 0.000000 18 H -0.053444 0.002318 -0.000101 -0.000002 0.000000 0.000000 19 H -0.019345 -0.001364 -0.000024 0.000004 0.000000 0.000000 20 H -0.012414 0.002681 -0.000068 0.000000 0.000000 0.000000 21 C 0.244927 -0.026079 -0.001323 0.002518 -0.000036 0.000004 22 O -0.129009 -0.002321 0.000088 -0.000030 0.000000 0.000000 23 O -0.111868 -0.001757 0.003642 0.002369 -0.000205 0.000014 24 H 0.363413 -0.037571 -0.001041 0.000101 -0.000004 -0.000001 7 8 9 10 11 12 1 C 0.000076 -0.004180 0.000503 -0.000001 0.000000 0.000000 2 C 0.006450 -0.062387 -0.008807 -0.000154 0.000000 0.000000 3 C -0.028004 0.536021 -0.044907 0.003812 0.000235 -0.000031 4 C -0.043076 -0.030427 0.006028 0.000208 0.004562 0.000543 5 C -0.065469 -0.046406 0.000339 0.006669 -0.058297 -0.003465 6 C 0.540289 -0.019097 0.004356 -0.039069 0.282029 -0.028910 7 C 4.986119 0.517412 -0.041335 0.348112 -0.052647 0.005533 8 C 0.517412 4.980527 0.358125 -0.037237 0.002944 -0.000161 9 H -0.041335 0.358125 0.581286 -0.005875 -0.000058 0.000005 10 H 0.348112 -0.037237 -0.005875 0.578607 -0.000908 -0.000293 11 O -0.052647 0.002944 -0.000058 -0.000908 8.245118 0.247146 12 H 0.005533 -0.000161 0.000005 -0.000293 0.247146 0.339914 13 H 0.004813 0.000609 0.000015 -0.000164 -0.005200 0.005949 14 H 0.000452 0.006118 -0.000180 0.000016 -0.000053 -0.000011 15 H 0.000094 -0.004288 0.003560 -0.000006 0.000000 0.000000 16 H -0.000165 0.003751 0.000029 0.000002 0.000000 0.000000 17 N 0.000001 0.000070 -0.000063 0.000000 0.000000 0.000000 18 H 0.000000 0.000002 0.000001 0.000000 0.000000 0.000000 19 H 0.000000 0.000006 0.000003 0.000000 0.000000 0.000000 20 H 0.000000 -0.000002 0.000005 0.000000 0.000000 0.000000 21 C -0.000015 -0.000612 0.000076 0.000000 0.000000 0.000000 22 O 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 23 O -0.000012 -0.000247 0.000001 0.000000 0.000000 0.000000 24 H -0.000138 0.003106 0.001224 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000089 -0.040398 -0.041741 0.124596 -0.053444 2 C -0.000161 -0.009726 0.362079 0.357540 -0.036094 0.002318 3 C 0.003318 -0.039110 -0.026584 -0.025622 0.003175 -0.000101 4 C -0.032066 0.353651 0.002472 -0.004071 -0.000038 -0.000002 5 C 0.350718 -0.039280 -0.000189 0.000161 0.000001 0.000000 6 C -0.041622 0.003162 0.000018 0.000010 0.000000 0.000000 7 C 0.004813 0.000452 0.000094 -0.000165 0.000001 0.000000 8 C 0.000609 0.006118 -0.004288 0.003751 0.000070 0.000002 9 H 0.000015 -0.000180 0.003560 0.000029 -0.000063 0.000001 10 H -0.000164 0.000016 -0.000006 0.000002 0.000000 0.000000 11 O -0.005200 -0.000053 0.000000 0.000000 0.000000 0.000000 12 H 0.005949 -0.000011 0.000000 0.000000 0.000000 0.000000 13 H 0.568056 -0.005341 0.000003 -0.000010 0.000000 0.000000 14 H -0.005341 0.578395 0.000073 0.005687 -0.000013 0.000001 15 H 0.000003 0.000073 0.563665 -0.034054 -0.006182 -0.000356 16 H -0.000010 0.005687 -0.034054 0.559773 -0.001629 0.001525 17 N 0.000000 -0.000013 -0.006182 -0.001629 7.009705 0.186318 18 H 0.000000 0.000001 -0.000356 0.001525 0.186318 0.349389 19 H 0.000000 0.000001 0.005878 0.000691 0.291430 -0.005354 20 H 0.000000 0.000000 0.000000 0.000001 0.298752 -0.004664 21 C 0.000001 0.000523 0.002855 -0.004267 -0.032833 -0.007889 22 O 0.000000 -0.000039 -0.000123 0.002928 -0.060686 0.113987 23 O -0.000004 0.000516 -0.000085 -0.000155 0.001698 0.002580 24 H 0.000000 0.000011 -0.003637 0.005266 -0.036008 0.004352 19 20 21 22 23 24 1 C -0.019345 -0.012414 0.244927 -0.129009 -0.111868 0.363413 2 C -0.001364 0.002681 -0.026079 -0.002321 -0.001757 -0.037571 3 C -0.000024 -0.000068 -0.001323 0.000088 0.003642 -0.001041 4 C 0.000004 0.000000 0.002518 -0.000030 0.002369 0.000101 5 C 0.000000 0.000000 -0.000036 0.000000 -0.000205 -0.000004 6 C 0.000000 0.000000 0.000004 0.000000 0.000014 -0.000001 7 C 0.000000 0.000000 -0.000015 0.000000 -0.000012 -0.000138 8 C 0.000006 -0.000002 -0.000612 -0.000006 -0.000247 0.003106 9 H 0.000003 0.000005 0.000076 0.000000 0.000001 0.001224 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000001 0.000000 -0.000004 0.000000 14 H 0.000001 0.000000 0.000523 -0.000039 0.000516 0.000011 15 H 0.005878 0.000000 0.002855 -0.000123 -0.000085 -0.003637 16 H 0.000691 0.000001 -0.004267 0.002928 -0.000155 0.005266 17 N 0.291430 0.298752 -0.032833 -0.060686 0.001698 -0.036008 18 H -0.005354 -0.004664 -0.007889 0.113987 0.002580 0.004352 19 H 0.323119 -0.014331 0.002603 0.000621 -0.000065 0.001418 20 H -0.014331 0.309146 0.001331 0.001282 0.000002 -0.003880 21 C 0.002603 0.001331 4.296383 0.436162 0.528155 -0.022058 22 O 0.000621 0.001282 0.436162 8.351111 -0.075349 0.002467 23 O -0.000065 0.000002 0.528155 -0.075349 8.255917 0.003929 24 H 0.001418 -0.003880 -0.022058 0.002467 0.003929 0.524677 Mulliken charges: 1 1 C -0.087104 2 C -0.384978 3 C 0.177592 4 C -0.191659 5 C -0.209817 6 C 0.341750 7 C -0.178490 8 C -0.203641 9 H 0.145669 10 H 0.146278 11 O -0.664872 12 H 0.433781 13 H 0.151087 14 H 0.145059 15 H 0.175207 16 H 0.174351 17 N -0.742201 18 H 0.411336 19 H 0.414706 20 H 0.422160 21 C 0.579575 22 O -0.641084 23 O -0.609074 24 H 0.194370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107266 2 C -0.035421 3 C 0.177592 4 C -0.046601 5 C -0.058730 6 C 0.341750 7 C -0.032212 8 C -0.057972 11 O -0.231090 17 N 0.506001 21 C 0.579575 22 O -0.641084 23 O -0.609074 Electronic spatial extent (au): = 2982.4902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7043 Y= -9.7029 Z= 3.0209 Tot= 10.5160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7228 YY= -73.2861 ZZ= -74.4696 XY= -38.6461 XZ= -1.9419 YZ= 7.3886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7701 YY= -4.7933 ZZ= -5.9768 XY= -38.6461 XZ= -1.9419 YZ= 7.3886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.5512 YYY= -28.0004 ZZZ= -1.0844 XYY= -9.3420 XXY= -61.5239 XXZ= 14.2584 XZZ= 14.6056 YZZ= -6.0587 YYZ= 6.1532 XYZ= -5.4255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2539.3900 YYYY= -553.6243 ZZZZ= -273.1241 XXXY= -536.7181 XXXZ= -104.9773 YYYX= -126.2644 YYYZ= 16.9020 ZZZX= 8.0285 ZZZY= 6.8949 XXYY= -478.6248 XXZZ= -504.5721 YYZZ= -132.2831 XXYZ= 33.7440 YYXZ= 11.3684 ZZXY= -23.6909 N-N= 7.726835325618D+02 E-N=-3.016244725525D+03 KE= 6.241916249064D+02 B after Tr= 0.078123 -0.038379 -0.086293 Rot= 0.999861 0.010526 0.010036 0.008104 Ang= 1.91 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 O,6,B10,5,A9,4,D8,0 H,11,B11,6,A10,5,D9,0 H,5,B12,4,A11,3,D10,0 H,4,B13,3,A12,8,D11,0 H,2,B14,1,A13,3,D12,0 H,2,B15,1,A14,3,D13,0 N,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,17,B19,1,A18,2,D17,0 C,1,B20,2,A19,3,D18,0 O,21,B21,1,A20,2,D19,0 O,21,B22,1,A21,2,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.54416904 B2=1.51403689 B3=1.39928937 B4=1.39510826 B5=1.39903961 B6=1.40008309 B7=1.39268517 B8=1.08797214 B9=1.08589948 B10=1.36836991 B11=0.97121448 B12=1.0878356 B13=1.08682728 B14=1.09828546 B15=1.09683768 B16=1.51416621 B17=1.06491359 B18=1.02325267 B19=1.02241535 B20=1.57134325 B21=1.27069051 B22=1.24096041 B23=1.09073085 A1=114.38635684 A2=121.36929239 A3=121.40846999 A4=119.77447718 A5=119.70091454 A6=119.72704002 A7=118.90383753 A8=119.21351304 A9=122.81825441 A10=109.24436589 A11=120.17369248 A12=119.58262763 A13=107.91268617 A14=108.4949575 A15=109.27741513 A16=99.89820515 A17=114.53355409 A18=113.00030038 A19=113.27596378 A20=113.71951836 A21=116.84595459 A22=110.60748607 D1=-103.17188287 D2=-178.93182002 D3=-0.09668255 D4=0.19033708 D5=0.03279744 D6=179.25580065 D7=179.47365757 D8=179.86301518 D9=0.13678547 D10=179.79987273 D11=179.78043929 D12=121.30631025 D13=-123.14344815 D14=-172.2163117 D15=-106.74987726 D16=12.956184 D17=137.30020423 D18=72.02120238 D19=103.32333564 D20=-75.60928469 D21=-52.93595899 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H11N1O3\BESSELMAN\23-Jun-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connec tivity\\C9H11O3N L-tyrosine\\0,1\C,-0.0686177664,0.0877988985,0.022024 641\C,-0.0378935278,0.1391953909,1.5650322375\C,1.3510408699,0.0814706 182,2.1648962128\C,1.8464765349,-1.092434253,2.7432573475\C,3.11776193 94,-1.1404259203,3.3158455757\C,3.9235438475,0.0032642315,3.3154156768 \C,3.4455062359,1.1884329329,2.7434997204\C,2.1719941531,1.2189676746, 2.1806439756\H,1.8092162688,2.1502786577,1.7508353767\H,4.0741982496,2 .0737506842,2.7551837549\O,5.177973096,0.0268713572,3.8615714955\H,5.3 859663749,-0.8499470171,4.223767448\H,3.4816036017,-2.0629987977,3.762 9080248\H,1.2316254598,-1.9886024895,2.7491044465\H,-0.5229461585,1.07 23093507,1.8816601664\H,-0.6477070094,-0.6858925364,1.952859948\N,-1.4 812367732,0.3449566242,-0.458679798\H,-1.7515904696,-0.6379544863,-0.7 666336761\H,-2.1146495428,0.7077142215,0.2584263375\H,-1.5209414443,0. 973389153,-1.264179177\C,0.2864661148,-1.3282242271,-0.5592786783\O,-0 .7244098671,-1.9819739764,-0.9659670066\O,1.4827397044,-1.6577232597,- 0.5407682475\H,0.5838459545,0.8528747111,-0.4006381967\\Version=EM64L- G09RevD.01\State=1-A\HF=-630.0150423\RMSD=3.590e-09\RMSF=4.857e-06\Dip ole=-2.6966051,2.9869779,0.9609855\Quadrupole=13.465254,-6.6030671,-6. 8621869,-16.3997281,9.7020848,-20.1745227\PG=C01 [X(C9H11N1O3)]\\@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 2 hours 31 minutes 26.2 seconds. File lengths (MBytes): RWF= 150 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 16:19:59 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" ------------------- C9H11O3N L-tyrosine ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0351417339,0.0825126397,-0.0149087505 C,0,-0.0044174953,0.1339091321,1.528098846 C,0,1.3845169024,0.0761843594,2.1279628214 C,0,1.8799525674,-1.0977205118,2.7063239561 C,0,3.1512379719,-1.1457121791,3.2789121843 C,0,3.95701988,-0.0020220273,3.2784822854 C,0,3.4789822684,1.1831466741,2.706566329 C,0,2.2054701856,1.2136814158,2.1437105841 H,0,1.8426923014,2.1449923989,1.7139019853 H,0,4.1076742821,2.0684644254,2.7182503635 O,0,5.2114491285,0.0215850984,3.8246381041 H,0,5.4194424074,-0.8552332759,4.1868340566 H,0,3.5150796342,-2.0682850565,3.7259746334 H,0,1.2651014923,-1.9938887483,2.7121710551 H,0,-0.489470126,1.0670230919,1.844726775 H,0,-0.6142309769,-0.6911787952,1.9159265565 N,0,-1.4477607407,0.3396703654,-0.4956131894 H,0,-1.7181144371,-0.6432407451,-0.8035670676 H,0,-2.0811735103,0.7024279627,0.2214929461 H,0,-1.4874654118,0.9681028942,-1.3011125684 C,0,0.3199421473,-1.3335104859,-0.5962120697 O,0,-0.6909338345,-1.9872602352,-1.002900398 O,0,1.5162157369,-1.6630095185,-0.5777016389 H,0,0.617321987,0.8475884523,-0.4375715882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5142 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.5713 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.514 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3993 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4029 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.399 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.4001 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.3684 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3927 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.088 calculate D2E/DX2 analytically ! ! R19 R(11,12) 0.9712 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0649 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0233 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0224 calculate D2E/DX2 analytically ! ! R23 R(21,22) 1.2707 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.241 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 109.2774 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 113.276 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 110.6075 calculate D2E/DX2 analytically ! ! A4 A(17,1,21) 104.2659 calculate D2E/DX2 analytically ! ! A5 A(17,1,24) 108.4165 calculate D2E/DX2 analytically ! ! A6 A(21,1,24) 110.7059 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.3864 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 107.9127 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 108.495 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 108.864 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 109.9538 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.9557 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.3693 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 120.6882 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 117.9299 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.4085 calculate D2E/DX2 analytically ! ! A17 A(3,4,14) 119.5826 calculate D2E/DX2 analytically ! ! A18 A(5,4,14) 119.0089 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.7745 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 120.1737 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 120.0517 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.7009 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 122.8183 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 117.4801 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 119.727 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 119.2135 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 121.057 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 121.4578 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.6373 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 118.9038 calculate D2E/DX2 analytically ! ! A31 A(6,11,12) 109.2444 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 99.8982 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 114.5336 calculate D2E/DX2 analytically ! ! A34 A(1,17,20) 113.0003 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 111.8837 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 109.2467 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.0703 calculate D2E/DX2 analytically ! ! A38 A(1,21,22) 113.7195 calculate D2E/DX2 analytically ! ! A39 A(1,21,23) 116.846 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 129.424 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -172.2163 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,15) -50.91 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) 64.6402 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 72.0212 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,15) -166.6725 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,16) -51.1222 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) -52.936 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,15) 68.3704 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,16) -176.0794 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) -106.7499 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) 12.9562 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,20) 137.3002 calculate D2E/DX2 analytically ! ! D13 D(21,1,17,18) 14.6415 calculate D2E/DX2 analytically ! ! D14 D(21,1,17,19) 134.3476 calculate D2E/DX2 analytically ! ! D15 D(21,1,17,20) -101.3084 calculate D2E/DX2 analytically ! ! D16 D(24,1,17,18) 132.6225 calculate D2E/DX2 analytically ! ! D17 D(24,1,17,19) -107.6715 calculate D2E/DX2 analytically ! ! D18 D(24,1,17,20) 16.6725 calculate D2E/DX2 analytically ! ! D19 D(2,1,21,22) 103.3233 calculate D2E/DX2 analytically ! ! D20 D(2,1,21,23) -75.6093 calculate D2E/DX2 analytically ! ! D21 D(17,1,21,22) -15.3754 calculate D2E/DX2 analytically ! ! D22 D(17,1,21,23) 165.692 calculate D2E/DX2 analytically ! ! D23 D(24,1,21,22) -131.7726 calculate D2E/DX2 analytically ! ! D24 D(24,1,21,23) 49.2947 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -103.1719 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,8) 78.1471 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) 136.0472 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,8) -42.6338 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 19.1806 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,8) -159.5005 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) -178.9318 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,14) 1.0642 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,5) -0.2156 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,14) 179.7804 calculate D2E/DX2 analytically ! ! D35 D(2,3,8,7) 179.17 calculate D2E/DX2 analytically ! ! D36 D(2,3,8,9) -0.441 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,7) 0.4446 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,9) -179.1664 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) -0.0967 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 179.7999 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 179.9073 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,13) -0.1962 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) 0.1903 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,11) 179.863 calculate D2E/DX2 analytically ! ! D45 D(13,5,6,7) -179.7063 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,11) -0.0337 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,8) 0.0328 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,10) 179.4737 calculate D2E/DX2 analytically ! ! D49 D(11,6,7,8) -179.6571 calculate D2E/DX2 analytically ! ! D50 D(11,6,7,10) -0.2163 calculate D2E/DX2 analytically ! ! D51 D(5,6,11,12) 0.1368 calculate D2E/DX2 analytically ! ! D52 D(7,6,11,12) 179.8163 calculate D2E/DX2 analytically ! ! D53 D(6,7,8,3) -0.3579 calculate D2E/DX2 analytically ! ! D54 D(6,7,8,9) 179.2558 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,3) -179.7883 calculate D2E/DX2 analytically ! ! D56 D(10,7,8,9) -0.1745 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035142 0.082513 -0.014909 2 6 0 -0.004417 0.133909 1.528099 3 6 0 1.384517 0.076184 2.127963 4 6 0 1.879953 -1.097721 2.706324 5 6 0 3.151238 -1.145712 3.278912 6 6 0 3.957020 -0.002022 3.278482 7 6 0 3.478982 1.183147 2.706566 8 6 0 2.205470 1.213681 2.143711 9 1 0 1.842692 2.144992 1.713902 10 1 0 4.107674 2.068464 2.718250 11 8 0 5.211449 0.021585 3.824638 12 1 0 5.419442 -0.855233 4.186834 13 1 0 3.515080 -2.068285 3.725975 14 1 0 1.265101 -1.993889 2.712171 15 1 0 -0.489470 1.067023 1.844727 16 1 0 -0.614231 -0.691179 1.915927 17 7 0 -1.447761 0.339670 -0.495613 18 1 0 -1.718114 -0.643241 -0.803567 19 1 0 -2.081174 0.702428 0.221493 20 1 0 -1.487465 0.968103 -1.301113 21 6 0 0.319942 -1.333510 -0.596212 22 8 0 -0.690934 -1.987260 -1.002900 23 8 0 1.516216 -1.663010 -0.577702 24 1 0 0.617322 0.847588 -0.437572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544169 0.000000 3 C 2.570480 1.514037 0.000000 4 C 3.530672 2.540861 1.399289 0.000000 5 C 4.744556 3.828961 2.437010 1.395108 0.000000 6 C 5.175995 4.333048 2.819146 2.417050 1.399040 7 C 4.578962 3.824102 2.438633 2.785543 2.420450 8 C 3.310517 2.535447 1.402894 2.401057 2.783864 9 H 3.281596 2.736931 2.159013 3.391383 3.871729 10 H 5.345754 4.697687 3.425377 3.871384 3.400006 11 O 6.501734 5.700173 4.186538 3.688135 2.429994 12 H 6.948849 6.120909 4.624620 3.844307 2.460376 13 H 5.587863 4.697571 3.419311 2.157620 1.087836 14 H 3.665930 2.746130 2.154243 1.086827 2.144320 15 H 2.152654 1.098285 2.138647 3.323045 4.495313 16 H 2.159182 1.096838 2.151464 2.647821 4.030271 17 N 1.514166 2.494191 3.869673 4.836545 6.132226 18 H 1.995269 2.996228 4.328714 5.046977 6.374144 19 H 2.150913 2.518600 4.004725 5.010533 6.335737 20 H 2.132565 3.301477 4.560960 5.627315 6.852913 21 C 1.571343 2.602158 3.246797 3.660051 4.802925 22 O 2.385404 3.372925 4.285744 4.599900 5.814156 23 O 2.402144 3.158423 3.219124 3.352116 4.220707 24 H 1.090731 2.181687 2.786686 3.906730 4.919983 6 7 8 9 10 6 C 0.000000 7 C 1.400083 0.000000 8 C 2.415278 1.392685 0.000000 9 H 3.395285 2.141956 1.087972 0.000000 10 H 2.150226 1.085899 2.163130 2.478854 0.000000 11 O 1.368370 2.366591 3.644519 4.506949 2.575292 12 H 1.921393 3.179870 4.334095 5.282981 3.524980 13 H 2.159862 3.407683 3.871684 4.959539 4.298764 14 H 3.396272 3.872319 3.390567 4.296567 4.958122 15 H 4.792680 4.062618 2.715438 2.572570 4.785359 16 H 4.819526 4.570843 3.410439 3.757812 5.527725 17 N 6.600924 5.936177 4.590863 4.355253 6.646842 18 H 7.020074 6.531963 5.246820 5.176025 7.327780 19 H 6.804499 6.109174 4.725634 4.439031 6.811879 20 H 7.180268 6.385400 5.056173 4.643849 6.976508 21 C 5.478545 5.217417 4.189341 4.444702 6.075032 22 O 6.623812 6.418709 5.341942 5.556599 7.302226 23 O 4.856600 4.768592 4.019516 4.456334 5.612740 24 H 5.067985 4.264657 3.052746 2.795287 4.861307 11 12 13 14 15 11 O 0.000000 12 H 0.971214 0.000000 13 H 2.693504 2.304449 0.000000 14 H 4.568739 4.552990 2.468954 0.000000 15 H 6.124824 6.640466 5.422699 3.633203 0.000000 16 H 6.171690 6.448965 4.714223 2.421353 1.764060 17 N 7.944232 8.397118 6.946210 4.805726 2.631455 18 H 8.359493 8.711703 7.066387 4.804606 3.383494 19 H 8.162631 8.626093 7.160747 4.967007 2.302463 20 H 8.487913 9.008190 7.714708 5.697058 3.301831 21 C 6.731051 7.007937 5.424951 3.503545 3.517939 22 O 7.885348 8.096390 6.329247 4.198556 4.180695 23 O 5.989424 6.211963 4.762492 3.315992 4.164614 24 H 6.320974 6.880777 5.851020 4.291211 2.545982 16 17 18 19 20 16 H 0.000000 17 N 2.751899 0.000000 18 H 2.935388 1.064914 0.000000 19 H 2.639160 1.023253 1.730140 0.000000 20 H 3.723586 1.022415 1.702110 1.655717 0.000000 21 C 2.756104 2.436068 2.161745 3.252544 3.010155 22 O 3.194567 2.498946 1.703297 3.265934 3.075315 23 O 3.420737 3.578075 3.398799 4.378951 4.058100 24 H 3.069769 2.127420 2.794779 2.781603 2.278235 21 22 23 24 21 C 0.000000 22 O 1.270691 0.000000 23 O 1.240960 2.271000 0.000000 24 H 2.206988 3.172932 2.670346 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037398 -0.587264 -0.302279 2 6 0 1.021675 -0.931399 0.808729 3 6 0 -0.408978 -0.555272 0.486133 4 6 0 -1.009617 0.575790 1.049997 5 6 0 -2.334726 0.910895 0.770502 6 6 0 -3.087531 0.106915 -0.092176 7 6 0 -2.505611 -1.030336 -0.665117 8 6 0 -1.182873 -1.351897 -0.370947 9 1 0 -0.747894 -2.245353 -0.813905 10 1 0 -3.099782 -1.653500 -1.326785 11 8 0 -4.391801 0.375529 -0.407079 12 1 0 -4.672798 1.182666 0.054254 13 1 0 -2.782619 1.793165 1.222585 14 1 0 -0.435816 1.209935 1.720672 15 1 0 1.072257 -2.013562 0.989270 16 1 0 1.338767 -0.437365 1.735248 17 7 0 3.385236 -1.179465 0.051741 18 1 0 3.908755 -0.293071 0.324275 19 1 0 3.363017 -1.859523 0.815987 20 1 0 3.852459 -1.614825 -0.746693 21 6 0 2.314306 0.953800 -0.434797 22 8 0 3.422429 1.319149 0.068432 23 8 0 1.435014 1.636006 -0.983816 24 1 0 1.717605 -1.005186 -1.257668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8819425 0.3999329 0.3647002 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.6835325618 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.35D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "/scratch/webmo-13362/385233/Gau-13281.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10807212. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1414 1393. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 793. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-11 for 1819 1806. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -630.015042315 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 217 NBasis= 217 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 217 NOA= 48 NOB= 48 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.08D-14 1.33D-09 XBig12= 1.47D+02 6.93D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.08D-14 1.33D-09 XBig12= 2.97D+01 1.16D+00. 72 vectors produced by pass 2 Test12= 1.08D-14 1.33D-09 XBig12= 2.28D-01 4.86D-02. 72 vectors produced by pass 3 Test12= 1.08D-14 1.33D-09 XBig12= 7.01D-04 3.18D-03. 72 vectors produced by pass 4 Test12= 1.08D-14 1.33D-09 XBig12= 8.77D-07 1.02D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.33D-09 XBig12= 7.72D-10 2.96D-06. 4 vectors produced by pass 6 Test12= 1.08D-14 1.33D-09 XBig12= 6.05D-13 9.77D-08. 2 vectors produced by pass 7 Test12= 1.08D-14 1.33D-09 XBig12= 7.31D-16 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 420 with 75 vectors. Isotropic polarizability for W= 0.000000 135.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17931 -19.09665 -19.08443 -14.43375 -10.27346 Alpha occ. eigenvalues -- -10.25129 -10.24334 -10.20538 -10.19507 -10.19238 Alpha occ. eigenvalues -- -10.19217 -10.18943 -10.18747 -1.05843 -1.02962 Alpha occ. eigenvalues -- -0.98020 -0.93600 -0.85567 -0.78960 -0.74857 Alpha occ. eigenvalues -- -0.72593 -0.65905 -0.62205 -0.59583 -0.57366 Alpha occ. eigenvalues -- -0.56002 -0.54321 -0.51576 -0.48411 -0.47936 Alpha occ. eigenvalues -- -0.46229 -0.44251 -0.42759 -0.42116 -0.41241 Alpha occ. eigenvalues -- -0.40526 -0.39694 -0.39345 -0.37208 -0.36170 Alpha occ. eigenvalues -- -0.35504 -0.33737 -0.32933 -0.25562 -0.25085 Alpha occ. eigenvalues -- -0.24696 -0.23252 -0.21560 Alpha virt. eigenvalues -- -0.00463 0.00696 0.05157 0.05446 0.08349 Alpha virt. eigenvalues -- 0.09453 0.10098 0.12667 0.13314 0.15049 Alpha virt. eigenvalues -- 0.15635 0.16797 0.17172 0.18167 0.18941 Alpha virt. eigenvalues -- 0.20081 0.22927 0.24990 0.26102 0.27519 Alpha virt. eigenvalues -- 0.31806 0.33158 0.34130 0.34695 0.36035 Alpha virt. eigenvalues -- 0.42136 0.48720 0.49772 0.51218 0.52842 Alpha virt. eigenvalues -- 0.52987 0.54170 0.55562 0.57741 0.58738 Alpha virt. eigenvalues -- 0.59182 0.59501 0.60571 0.61193 0.62526 Alpha virt. eigenvalues -- 0.64015 0.64683 0.65948 0.66195 0.67193 Alpha virt. eigenvalues -- 0.69524 0.72742 0.73789 0.74835 0.75520 Alpha virt. eigenvalues -- 0.78224 0.80069 0.81813 0.82830 0.83256 Alpha virt. eigenvalues -- 0.83658 0.84624 0.87032 0.87356 0.88552 Alpha virt. eigenvalues -- 0.89321 0.90219 0.90586 0.91893 0.92605 Alpha virt. eigenvalues -- 0.94333 0.95489 0.96394 0.98381 1.00185 Alpha virt. eigenvalues -- 1.00659 1.04075 1.04693 1.07222 1.10237 Alpha virt. eigenvalues -- 1.11645 1.15977 1.16823 1.18553 1.20030 Alpha virt. eigenvalues -- 1.23663 1.24869 1.27983 1.31150 1.36558 Alpha virt. eigenvalues -- 1.40160 1.41848 1.45133 1.45807 1.46283 Alpha virt. eigenvalues -- 1.46793 1.49320 1.50446 1.51197 1.56978 Alpha virt. eigenvalues -- 1.60654 1.66782 1.71985 1.73068 1.74608 Alpha virt. eigenvalues -- 1.76032 1.77873 1.78845 1.79656 1.82596 Alpha virt. eigenvalues -- 1.84365 1.85931 1.86941 1.87748 1.90096 Alpha virt. eigenvalues -- 1.92677 1.93628 1.95725 1.96502 1.97627 Alpha virt. eigenvalues -- 1.97934 2.01680 2.04266 2.06498 2.06711 Alpha virt. eigenvalues -- 2.09378 2.12304 2.13229 2.13741 2.14697 Alpha virt. eigenvalues -- 2.20722 2.26142 2.27449 2.30012 2.31278 Alpha virt. eigenvalues -- 2.32236 2.35814 2.39120 2.40935 2.41842 Alpha virt. eigenvalues -- 2.46525 2.49870 2.51448 2.58374 2.60166 Alpha virt. eigenvalues -- 2.61421 2.65224 2.66105 2.70128 2.74497 Alpha virt. eigenvalues -- 2.75870 2.79024 2.83684 2.88668 2.89057 Alpha virt. eigenvalues -- 2.94353 2.96855 2.98382 3.11550 3.15586 Alpha virt. eigenvalues -- 3.41349 3.78558 3.93599 3.97177 4.10251 Alpha virt. eigenvalues -- 4.11899 4.16585 4.23644 4.32238 4.34167 Alpha virt. eigenvalues -- 4.38331 4.49184 4.63849 4.75048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478011 0.329471 -0.039401 -0.002091 -0.000104 0.000015 2 C 0.329471 5.197304 0.356501 -0.050701 0.007434 0.000323 3 C -0.039401 0.356501 4.628927 0.553691 -0.029267 -0.031519 4 C -0.002091 -0.050701 0.553691 4.971464 0.465525 -0.008974 5 C -0.000104 0.007434 -0.029267 0.465525 5.115820 0.505872 6 C 0.000015 0.000323 -0.031519 -0.008974 0.505872 4.491349 7 C 0.000076 0.006450 -0.028004 -0.043076 -0.065469 0.540289 8 C -0.004180 -0.062387 0.536021 -0.030427 -0.046406 -0.019097 9 H 0.000503 -0.008807 -0.044907 0.006028 0.000339 0.004356 10 H -0.000001 -0.000154 0.003812 0.000208 0.006669 -0.039069 11 O 0.000000 0.000000 0.000235 0.004562 -0.058297 0.282029 12 H 0.000000 0.000000 -0.000031 0.000543 -0.003465 -0.028910 13 H 0.000000 -0.000161 0.003318 -0.032066 0.350718 -0.041622 14 H 0.000089 -0.009726 -0.039110 0.353651 -0.039280 0.003162 15 H -0.040398 0.362079 -0.026584 0.002472 -0.000189 0.000018 16 H -0.041741 0.357540 -0.025622 -0.004071 0.000161 0.000010 17 N 0.124596 -0.036094 0.003175 -0.000038 0.000001 0.000000 18 H -0.053444 0.002318 -0.000101 -0.000002 0.000000 0.000000 19 H -0.019345 -0.001364 -0.000024 0.000004 0.000000 0.000000 20 H -0.012414 0.002681 -0.000068 0.000000 0.000000 0.000000 21 C 0.244927 -0.026079 -0.001323 0.002518 -0.000036 0.000004 22 O -0.129009 -0.002321 0.000088 -0.000030 0.000000 0.000000 23 O -0.111868 -0.001757 0.003642 0.002369 -0.000205 0.000014 24 H 0.363413 -0.037571 -0.001041 0.000101 -0.000004 -0.000001 7 8 9 10 11 12 1 C 0.000076 -0.004180 0.000503 -0.000001 0.000000 0.000000 2 C 0.006450 -0.062387 -0.008807 -0.000154 0.000000 0.000000 3 C -0.028004 0.536021 -0.044907 0.003812 0.000235 -0.000031 4 C -0.043076 -0.030427 0.006028 0.000208 0.004562 0.000543 5 C -0.065469 -0.046406 0.000339 0.006669 -0.058297 -0.003465 6 C 0.540289 -0.019097 0.004356 -0.039069 0.282029 -0.028910 7 C 4.986119 0.517412 -0.041335 0.348112 -0.052647 0.005533 8 C 0.517412 4.980527 0.358125 -0.037237 0.002944 -0.000161 9 H -0.041335 0.358125 0.581286 -0.005875 -0.000058 0.000005 10 H 0.348112 -0.037237 -0.005875 0.578607 -0.000908 -0.000293 11 O -0.052647 0.002944 -0.000058 -0.000908 8.245118 0.247146 12 H 0.005533 -0.000161 0.000005 -0.000293 0.247146 0.339914 13 H 0.004813 0.000609 0.000015 -0.000164 -0.005200 0.005949 14 H 0.000452 0.006118 -0.000180 0.000016 -0.000053 -0.000011 15 H 0.000094 -0.004288 0.003560 -0.000006 0.000000 0.000000 16 H -0.000165 0.003751 0.000029 0.000002 0.000000 0.000000 17 N 0.000001 0.000070 -0.000063 0.000000 0.000000 0.000000 18 H 0.000000 0.000002 0.000001 0.000000 0.000000 0.000000 19 H 0.000000 0.000006 0.000003 0.000000 0.000000 0.000000 20 H 0.000000 -0.000002 0.000005 0.000000 0.000000 0.000000 21 C -0.000015 -0.000612 0.000076 0.000000 0.000000 0.000000 22 O 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 23 O -0.000012 -0.000247 0.000001 0.000000 0.000000 0.000000 24 H -0.000138 0.003106 0.001224 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000089 -0.040398 -0.041741 0.124596 -0.053444 2 C -0.000161 -0.009726 0.362079 0.357540 -0.036094 0.002318 3 C 0.003318 -0.039110 -0.026584 -0.025622 0.003175 -0.000101 4 C -0.032066 0.353651 0.002472 -0.004071 -0.000038 -0.000002 5 C 0.350718 -0.039280 -0.000189 0.000161 0.000001 0.000000 6 C -0.041622 0.003162 0.000018 0.000010 0.000000 0.000000 7 C 0.004813 0.000452 0.000094 -0.000165 0.000001 0.000000 8 C 0.000609 0.006118 -0.004288 0.003751 0.000070 0.000002 9 H 0.000015 -0.000180 0.003560 0.000029 -0.000063 0.000001 10 H -0.000164 0.000016 -0.000006 0.000002 0.000000 0.000000 11 O -0.005200 -0.000053 0.000000 0.000000 0.000000 0.000000 12 H 0.005949 -0.000011 0.000000 0.000000 0.000000 0.000000 13 H 0.568056 -0.005341 0.000003 -0.000010 0.000000 0.000000 14 H -0.005341 0.578395 0.000073 0.005687 -0.000013 0.000001 15 H 0.000003 0.000073 0.563665 -0.034054 -0.006182 -0.000356 16 H -0.000010 0.005687 -0.034054 0.559772 -0.001629 0.001525 17 N 0.000000 -0.000013 -0.006182 -0.001629 7.009705 0.186318 18 H 0.000000 0.000001 -0.000356 0.001525 0.186318 0.349389 19 H 0.000000 0.000001 0.005878 0.000691 0.291430 -0.005354 20 H 0.000000 0.000000 0.000000 0.000001 0.298752 -0.004664 21 C 0.000001 0.000523 0.002855 -0.004267 -0.032833 -0.007889 22 O 0.000000 -0.000039 -0.000123 0.002928 -0.060686 0.113987 23 O -0.000004 0.000516 -0.000085 -0.000155 0.001698 0.002580 24 H 0.000000 0.000011 -0.003637 0.005266 -0.036008 0.004352 19 20 21 22 23 24 1 C -0.019345 -0.012414 0.244927 -0.129009 -0.111868 0.363413 2 C -0.001364 0.002681 -0.026079 -0.002321 -0.001757 -0.037571 3 C -0.000024 -0.000068 -0.001323 0.000088 0.003642 -0.001041 4 C 0.000004 0.000000 0.002518 -0.000030 0.002369 0.000101 5 C 0.000000 0.000000 -0.000036 0.000000 -0.000205 -0.000004 6 C 0.000000 0.000000 0.000004 0.000000 0.000014 -0.000001 7 C 0.000000 0.000000 -0.000015 0.000000 -0.000012 -0.000138 8 C 0.000006 -0.000002 -0.000612 -0.000006 -0.000247 0.003106 9 H 0.000003 0.000005 0.000076 0.000000 0.000001 0.001224 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000001 0.000000 -0.000004 0.000000 14 H 0.000001 0.000000 0.000523 -0.000039 0.000516 0.000011 15 H 0.005878 0.000000 0.002855 -0.000123 -0.000085 -0.003637 16 H 0.000691 0.000001 -0.004267 0.002928 -0.000155 0.005266 17 N 0.291430 0.298752 -0.032833 -0.060686 0.001698 -0.036008 18 H -0.005354 -0.004664 -0.007889 0.113987 0.002580 0.004352 19 H 0.323119 -0.014331 0.002603 0.000621 -0.000065 0.001418 20 H -0.014331 0.309146 0.001331 0.001282 0.000002 -0.003880 21 C 0.002603 0.001331 4.296382 0.436162 0.528155 -0.022058 22 O 0.000621 0.001282 0.436162 8.351112 -0.075349 0.002467 23 O -0.000065 0.000002 0.528155 -0.075349 8.255916 0.003929 24 H 0.001418 -0.003880 -0.022058 0.002467 0.003929 0.524677 Mulliken charges: 1 1 C -0.087105 2 C -0.384978 3 C 0.177591 4 C -0.191659 5 C -0.209816 6 C 0.341750 7 C -0.178490 8 C -0.203642 9 H 0.145670 10 H 0.146278 11 O -0.664872 12 H 0.433781 13 H 0.151087 14 H 0.145059 15 H 0.175207 16 H 0.174351 17 N -0.742201 18 H 0.411336 19 H 0.414706 20 H 0.422160 21 C 0.579575 22 O -0.641084 23 O -0.609074 24 H 0.194370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107266 2 C -0.035421 3 C 0.177591 4 C -0.046601 5 C -0.058729 6 C 0.341750 7 C -0.032211 8 C -0.057972 11 O -0.231090 17 N 0.506001 21 C 0.579575 22 O -0.641084 23 O -0.609074 APT charges: 1 1 C 0.256170 2 C 0.207182 3 C -0.079882 4 C 0.084151 5 C -0.181973 6 C 0.758363 7 C -0.171895 8 C 0.073401 9 H 0.024759 10 H 0.036347 11 O -0.938546 12 H 0.352992 13 H 0.022102 14 H 0.024991 15 H -0.080358 16 H -0.037277 17 N -0.542492 18 H 0.486655 19 H 0.272929 20 H 0.262213 21 C 1.354250 22 O -1.126438 23 O -1.046244 24 H -0.011400 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.244770 2 C 0.089547 3 C -0.079882 4 C 0.109141 5 C -0.159871 6 C 0.758363 7 C -0.135548 8 C 0.098161 11 O -0.585554 17 N 0.479304 21 C 1.354250 22 O -1.126438 23 O -1.046244 Electronic spatial extent (au): = 2982.4901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7043 Y= -9.7029 Z= 3.0209 Tot= 10.5159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7228 YY= -73.2861 ZZ= -74.4696 XY= -38.6461 XZ= -1.9419 YZ= 7.3886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7701 YY= -4.7933 ZZ= -5.9768 XY= -38.6461 XZ= -1.9419 YZ= 7.3886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.5512 YYY= -28.0004 ZZZ= -1.0844 XYY= -9.3420 XXY= -61.5239 XXZ= 14.2584 XZZ= 14.6056 YZZ= -6.0587 YYZ= 6.1531 XYZ= -5.4255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2539.3900 YYYY= -553.6243 ZZZZ= -273.1241 XXXY= -536.7181 XXXZ= -104.9774 YYYX= -126.2644 YYYZ= 16.9020 ZZZX= 8.0285 ZZZY= 6.8949 XXYY= -478.6248 XXZZ= -504.5721 YYZZ= -132.2831 XXYZ= 33.7440 YYXZ= 11.3684 ZZXY= -23.6909 N-N= 7.726835325618D+02 E-N=-3.016244728466D+03 KE= 6.241916252116D+02 Exact polarizability: 178.074 -21.212 130.272 23.126 24.007 97.411 Approx polarizability: 208.289 -24.278 158.415 34.474 31.627 122.046 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -20.0361 -11.4827 -0.0008 -0.0004 0.0004 8.9885 Low frequencies --- 21.8817 34.1551 56.0311 Diagonal vibrational polarizability: 366.7463720 77.3319196 1227.2722479 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 20.0907 34.0245 55.9824 Red. masses -- 4.1000 6.8398 7.9905 Frc consts -- 0.0010 0.0047 0.0148 IR Inten -- 17.3567 12.7321 5.7003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.03 -0.05 -0.03 0.02 0.02 -0.06 2 6 0.00 0.03 0.05 0.03 -0.16 -0.07 -0.01 0.12 -0.06 3 6 0.00 0.03 0.02 0.04 -0.10 -0.03 -0.01 0.11 -0.08 4 6 -0.07 -0.09 0.18 0.12 -0.05 -0.03 -0.05 0.07 -0.05 5 6 -0.07 -0.10 0.18 0.14 0.03 0.00 -0.09 -0.01 0.02 6 6 0.00 0.01 0.01 0.07 0.07 0.02 -0.09 -0.06 0.07 7 6 0.08 0.13 -0.15 -0.01 0.03 0.02 -0.04 0.00 0.01 8 6 0.08 0.14 -0.14 -0.03 -0.06 0.00 0.00 0.08 -0.06 9 1 0.13 0.23 -0.27 -0.09 -0.09 0.00 0.03 0.11 -0.09 10 1 0.13 0.22 -0.28 -0.07 0.06 0.04 -0.03 -0.03 0.04 11 8 0.00 0.01 0.00 0.09 0.16 0.03 -0.13 -0.16 0.17 12 1 -0.05 -0.08 0.12 0.15 0.19 0.03 -0.17 -0.19 0.19 13 1 -0.13 -0.19 0.30 0.21 0.07 0.00 -0.12 -0.04 0.06 14 1 -0.13 -0.17 0.31 0.18 -0.08 -0.04 -0.06 0.10 -0.06 15 1 -0.01 0.04 0.11 0.02 -0.18 -0.17 -0.04 0.13 0.02 16 1 -0.01 0.08 0.03 0.04 -0.25 -0.02 -0.01 0.17 -0.09 17 7 0.02 0.01 0.13 0.08 0.11 0.06 -0.04 -0.07 0.00 18 1 0.01 0.05 0.04 -0.09 0.15 0.24 -0.07 -0.15 0.29 19 1 0.02 0.10 0.21 0.10 0.00 -0.03 -0.15 -0.28 -0.19 20 1 0.03 -0.07 0.19 0.25 0.29 0.06 0.09 0.16 -0.06 21 6 -0.01 -0.04 -0.08 -0.14 -0.02 -0.01 0.13 0.00 -0.03 22 8 -0.01 0.02 -0.12 -0.30 0.13 0.22 -0.02 -0.05 0.33 23 8 -0.02 -0.11 -0.13 -0.11 -0.15 -0.22 0.33 0.03 -0.31 24 1 0.05 -0.12 0.08 0.13 -0.10 -0.04 0.01 0.03 -0.07 4 5 6 A A A Frequencies -- 78.7927 152.4074 245.0977 Red. masses -- 4.0291 7.0328 5.8432 Frc consts -- 0.0147 0.0962 0.2068 IR Inten -- 9.1628 8.2865 13.1437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.03 -0.01 -0.10 0.01 0.18 -0.07 -0.15 2 6 0.04 0.08 0.12 0.03 0.06 0.07 0.08 0.15 -0.16 3 6 0.02 0.01 0.16 0.08 0.15 -0.04 0.04 0.16 -0.10 4 6 -0.03 -0.01 0.14 0.08 0.19 -0.13 -0.07 0.05 0.02 5 6 -0.02 -0.02 0.04 0.06 0.13 -0.13 -0.14 -0.06 0.13 6 6 0.06 0.00 -0.03 0.06 0.02 -0.03 -0.10 -0.03 0.07 7 6 0.10 -0.01 0.02 0.14 0.10 -0.11 -0.08 -0.06 0.16 8 6 0.08 0.00 0.11 0.15 0.17 -0.11 -0.03 0.06 0.05 9 1 0.12 0.01 0.13 0.19 0.19 -0.11 -0.02 0.06 0.04 10 1 0.16 0.00 -0.03 0.16 0.07 -0.10 -0.07 -0.12 0.21 11 8 0.10 0.01 -0.17 -0.04 -0.20 0.17 -0.02 0.08 -0.18 12 1 0.06 0.01 -0.19 -0.10 -0.24 0.19 -0.06 0.09 -0.21 13 1 -0.06 -0.02 0.01 0.02 0.11 -0.14 -0.17 -0.10 0.18 14 1 -0.09 0.00 0.18 0.06 0.23 -0.16 -0.10 0.09 0.01 15 1 0.09 0.10 0.23 -0.07 0.08 0.21 0.01 0.18 0.03 16 1 0.11 0.19 0.04 0.06 0.16 0.00 0.13 0.28 -0.24 17 7 -0.08 -0.06 -0.22 0.00 -0.09 -0.06 0.18 -0.04 -0.02 18 1 -0.07 -0.13 -0.04 -0.01 -0.11 -0.01 0.12 -0.03 0.04 19 1 -0.03 -0.26 -0.40 0.04 -0.16 -0.12 0.14 -0.05 -0.04 20 1 -0.11 0.16 -0.37 0.00 -0.01 -0.11 0.27 0.00 0.01 21 6 -0.05 0.00 -0.02 -0.11 -0.10 0.05 0.06 -0.09 -0.02 22 8 -0.09 -0.04 0.08 -0.13 -0.05 0.05 -0.02 0.01 0.08 23 8 0.00 0.02 -0.07 -0.21 -0.14 0.17 -0.10 -0.16 0.13 24 1 -0.26 0.02 0.02 -0.08 -0.13 0.04 0.25 -0.12 -0.15 7 8 9 A A A Frequencies -- 287.0404 307.0047 320.0218 Red. masses -- 2.5955 2.1872 1.4556 Frc consts -- 0.1260 0.1215 0.0878 IR Inten -- 6.2388 4.1852 2.1479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.13 -0.02 0.01 -0.01 -0.01 0.00 -0.03 2 6 -0.01 0.03 -0.12 0.01 0.17 0.05 -0.02 -0.06 -0.06 3 6 0.02 0.05 -0.03 0.00 -0.05 -0.08 0.00 0.04 0.01 4 6 0.05 0.03 0.02 0.02 -0.07 -0.06 0.01 0.04 0.02 5 6 0.03 -0.01 0.05 0.04 -0.06 0.00 0.00 0.02 0.03 6 6 0.07 -0.03 0.04 0.02 -0.04 0.00 0.02 0.00 0.02 7 6 0.05 -0.04 0.04 -0.02 -0.06 -0.02 0.02 0.01 0.03 8 6 0.05 0.00 0.00 0.00 -0.07 -0.07 0.01 0.03 0.02 9 1 0.09 0.02 0.01 -0.01 -0.06 -0.10 0.03 0.03 0.03 10 1 0.03 -0.04 0.06 -0.04 -0.04 -0.01 0.02 0.00 0.03 11 8 0.09 -0.02 -0.03 0.04 0.10 0.07 0.02 -0.05 -0.04 12 1 0.07 -0.03 -0.04 0.17 0.14 0.08 -0.04 -0.07 -0.04 13 1 0.00 -0.03 0.05 0.05 -0.06 0.01 -0.02 0.01 0.02 14 1 0.06 0.02 0.01 0.06 -0.08 -0.07 0.01 0.04 0.02 15 1 -0.03 0.03 -0.11 0.15 0.23 0.38 -0.09 -0.09 -0.22 16 1 0.08 0.03 -0.14 -0.08 0.49 -0.09 0.04 -0.22 0.00 17 7 -0.13 -0.03 0.10 -0.07 -0.03 0.06 -0.05 0.00 0.08 18 1 -0.07 0.03 -0.18 -0.11 -0.11 0.33 -0.18 -0.07 0.51 19 1 -0.28 0.33 0.42 -0.17 -0.27 -0.15 -0.17 -0.38 -0.27 20 1 -0.16 -0.49 0.34 0.09 0.24 0.00 0.23 0.48 -0.02 21 6 -0.05 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 -0.02 22 8 -0.07 -0.07 0.04 0.00 0.00 -0.02 0.02 -0.01 -0.06 23 8 -0.02 0.11 0.01 -0.03 0.02 0.03 -0.01 0.02 0.02 24 1 0.02 -0.04 -0.14 -0.04 -0.04 0.03 0.04 0.00 -0.05 10 11 12 A A A Frequencies -- 349.3048 371.5746 388.8690 Red. masses -- 3.4056 1.0954 4.4329 Frc consts -- 0.2448 0.0891 0.3949 IR Inten -- 83.2234 170.7780 6.0463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.07 0.00 0.00 0.00 -0.09 -0.01 0.18 2 6 0.03 0.01 0.03 0.00 0.01 0.01 -0.09 -0.08 0.10 3 6 -0.01 -0.03 0.04 0.00 -0.01 -0.01 0.04 0.12 -0.17 4 6 -0.02 -0.02 0.01 0.01 0.00 -0.01 0.06 0.09 -0.12 5 6 -0.01 0.02 -0.03 0.01 0.01 0.00 -0.02 -0.08 0.09 6 6 -0.02 0.02 -0.03 0.00 0.00 0.01 -0.01 -0.13 0.13 7 6 0.00 0.03 -0.02 -0.01 0.00 0.01 -0.03 -0.12 0.11 8 6 -0.02 -0.01 0.02 -0.01 -0.01 0.00 0.07 0.09 -0.15 9 1 -0.03 -0.01 0.02 -0.02 -0.03 0.02 0.13 0.14 -0.20 10 1 0.01 0.03 -0.04 -0.03 -0.02 0.05 -0.05 -0.15 0.15 11 8 -0.04 0.00 0.01 0.02 0.04 -0.06 0.09 0.08 -0.06 12 1 -0.04 0.00 0.01 -0.32 -0.55 0.76 0.15 0.11 -0.09 13 1 0.01 0.03 -0.03 0.02 0.02 -0.02 -0.06 -0.10 0.10 14 1 -0.03 -0.01 0.02 0.02 0.00 -0.02 0.08 0.12 -0.16 15 1 0.07 0.05 0.21 0.01 0.01 0.02 -0.25 -0.10 -0.04 16 1 0.06 0.19 -0.08 -0.01 0.02 0.00 -0.20 -0.22 0.22 17 7 0.10 0.22 0.01 0.00 0.00 0.00 0.00 0.09 -0.06 18 1 -0.23 0.52 -0.01 0.00 0.00 -0.01 -0.04 0.18 -0.16 19 1 0.25 0.21 0.01 0.00 0.00 0.00 0.23 0.07 -0.06 20 1 0.28 0.38 0.03 -0.01 0.00 0.00 -0.14 0.15 -0.17 21 6 -0.07 -0.09 -0.07 0.00 0.00 0.00 -0.07 -0.02 0.07 22 8 -0.03 -0.24 0.01 0.00 0.00 0.00 0.00 -0.08 -0.03 23 8 0.05 0.11 0.04 0.00 0.00 0.00 0.04 0.01 -0.04 24 1 0.02 -0.25 -0.02 -0.01 0.00 0.01 -0.16 0.02 0.19 13 14 15 A A A Frequencies -- 421.9462 428.9882 486.1200 Red. masses -- 3.1553 3.3764 5.6937 Frc consts -- 0.3310 0.3661 0.7927 IR Inten -- 2.6582 11.3000 47.4531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.06 -0.12 0.02 2 6 0.00 0.02 0.01 -0.01 0.04 0.04 0.16 -0.12 0.12 3 6 0.00 -0.04 -0.03 -0.01 -0.09 -0.08 0.13 -0.06 0.07 4 6 -0.03 -0.14 0.14 0.10 -0.01 -0.12 0.05 -0.01 -0.10 5 6 0.09 0.16 -0.11 0.03 0.05 0.19 -0.02 -0.07 -0.02 6 6 0.01 0.06 0.05 0.02 0.11 0.12 -0.17 -0.04 0.07 7 6 -0.08 -0.05 0.19 -0.01 0.17 0.01 -0.01 0.05 0.05 8 6 0.03 0.09 -0.18 -0.10 -0.09 -0.01 0.06 0.09 -0.01 9 1 0.04 0.20 -0.39 -0.24 -0.16 -0.01 0.01 0.14 -0.17 10 1 -0.19 -0.10 0.33 -0.13 0.34 -0.05 0.13 0.04 -0.07 11 8 0.00 -0.08 -0.05 0.02 -0.17 -0.12 -0.16 0.06 -0.07 12 1 -0.12 -0.04 -0.19 -0.26 -0.13 -0.35 -0.15 0.07 -0.08 13 1 0.21 0.28 -0.24 0.13 0.03 0.32 0.11 0.02 -0.06 14 1 -0.05 -0.30 0.31 0.26 -0.03 -0.24 0.02 0.13 -0.20 15 1 0.07 0.03 0.10 0.08 0.07 0.22 0.13 -0.11 0.17 16 1 -0.05 0.11 -0.02 -0.12 0.22 -0.02 0.19 -0.08 0.09 17 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.10 -0.21 0.06 18 1 0.01 -0.01 0.00 0.01 0.00 -0.03 0.15 -0.31 0.12 19 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 -0.23 0.04 20 1 -0.01 -0.01 0.00 -0.04 0.00 -0.03 0.11 -0.22 0.07 21 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.08 -0.09 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.12 0.04 -0.04 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.02 24 1 0.00 0.00 0.01 -0.03 -0.01 0.05 0.05 -0.28 0.10 16 17 18 A A A Frequencies -- 528.7612 560.4963 655.0853 Red. masses -- 3.0939 3.9283 6.5033 Frc consts -- 0.5097 0.7271 1.6443 IR Inten -- 34.5370 6.9162 0.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.07 -0.03 0.08 0.03 -0.02 -0.05 -0.01 2 6 0.07 0.00 -0.01 0.13 -0.01 0.02 -0.01 0.01 0.02 3 6 0.01 -0.12 0.16 0.21 0.05 -0.11 0.01 0.08 0.06 4 6 0.04 0.01 -0.07 0.07 -0.09 -0.04 0.29 0.10 0.17 5 6 0.01 -0.02 -0.03 0.03 -0.09 0.00 0.25 -0.21 -0.04 6 6 -0.12 -0.11 0.16 -0.06 0.14 -0.16 0.00 -0.07 -0.07 7 6 0.02 0.03 0.01 0.03 0.04 0.09 -0.27 -0.08 -0.15 8 6 0.04 0.05 -0.03 0.07 0.02 0.05 -0.25 0.23 0.06 9 1 0.11 0.23 -0.32 -0.12 -0.16 0.23 -0.18 0.24 0.11 10 1 0.17 0.19 -0.28 0.02 -0.23 0.35 -0.20 -0.15 -0.14 11 8 -0.06 0.05 -0.06 -0.18 0.02 -0.02 -0.01 -0.08 -0.06 12 1 -0.05 0.04 -0.04 -0.17 0.03 -0.03 -0.08 -0.08 -0.09 13 1 0.16 0.19 -0.28 0.06 -0.26 0.35 0.15 -0.24 -0.06 14 1 0.11 0.22 -0.32 -0.08 -0.21 0.20 0.22 0.14 0.20 15 1 0.20 0.00 -0.05 0.12 -0.03 -0.09 0.03 0.05 0.23 16 1 0.15 0.00 -0.04 0.12 -0.09 0.07 -0.01 0.19 -0.07 17 7 -0.12 0.10 0.00 -0.14 0.07 0.00 -0.03 0.01 -0.01 18 1 -0.12 0.12 0.01 -0.10 0.07 0.00 -0.04 0.04 -0.02 19 1 -0.19 0.14 0.03 -0.20 0.09 0.02 0.01 0.03 0.01 20 1 -0.05 0.05 0.07 -0.14 0.03 0.03 -0.01 0.02 0.00 21 6 0.05 -0.02 0.02 -0.02 -0.01 0.05 0.02 -0.01 0.00 22 8 0.06 -0.02 0.03 0.03 -0.06 0.00 0.01 0.05 0.00 23 8 -0.01 -0.13 0.01 -0.02 -0.07 -0.02 0.02 -0.01 0.02 24 1 -0.04 0.16 -0.10 -0.12 0.16 0.03 -0.03 -0.05 0.00 19 20 21 A A A Frequencies -- 674.4405 719.6585 750.0563 Red. masses -- 5.1729 4.3637 3.9970 Frc consts -- 1.3863 1.3316 1.3249 IR Inten -- 6.7965 3.0197 3.4348 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.29 0.13 0.03 0.09 -0.03 -0.02 -0.06 -0.05 2 6 0.06 0.13 -0.07 0.06 -0.02 0.05 0.01 -0.03 -0.12 3 6 0.00 0.02 -0.02 -0.09 -0.14 0.21 -0.02 -0.03 0.05 4 6 0.01 -0.03 0.07 0.00 0.11 -0.13 0.00 0.03 -0.01 5 6 0.05 0.00 -0.04 -0.09 -0.05 0.12 -0.02 -0.01 0.03 6 6 -0.02 -0.05 0.06 0.11 0.14 -0.21 0.02 0.03 -0.06 7 6 -0.04 0.01 -0.06 -0.10 -0.09 0.09 0.01 -0.02 0.04 8 6 -0.07 -0.01 0.05 -0.01 0.10 -0.15 0.02 0.02 0.00 9 1 -0.03 0.03 -0.02 0.02 0.17 -0.26 0.08 0.09 -0.08 10 1 0.00 0.12 -0.20 -0.24 -0.21 0.32 0.04 -0.02 0.02 11 8 0.01 -0.01 -0.01 0.06 -0.03 0.04 -0.01 0.00 0.01 12 1 -0.01 -0.01 -0.02 0.04 -0.05 0.04 0.00 0.00 0.02 13 1 0.09 0.10 -0.19 -0.23 -0.23 0.33 -0.03 -0.01 0.01 14 1 0.04 0.02 0.00 0.03 0.19 -0.22 0.02 0.10 -0.09 15 1 0.10 0.08 -0.39 0.22 -0.03 -0.06 0.07 0.06 0.40 16 1 -0.06 -0.14 0.11 0.10 -0.08 0.07 0.10 0.39 -0.37 17 7 0.14 -0.07 0.04 0.03 -0.01 0.01 0.04 -0.03 0.01 18 1 0.30 -0.23 0.08 0.06 -0.06 0.05 -0.02 0.00 0.02 19 1 -0.01 -0.17 -0.06 -0.08 -0.01 0.00 0.02 -0.03 0.01 20 1 -0.09 -0.09 -0.08 0.04 -0.05 0.04 0.12 -0.01 0.04 21 6 -0.13 0.08 0.05 0.03 0.03 -0.07 -0.21 0.02 0.39 22 8 -0.01 -0.29 0.00 0.02 -0.06 0.04 0.01 0.01 -0.12 23 8 -0.14 0.03 -0.11 -0.06 -0.01 -0.01 0.08 0.00 -0.08 24 1 0.14 0.34 0.10 0.01 0.05 0.00 0.22 0.28 -0.28 22 23 24 A A A Frequencies -- 787.1957 820.1716 830.8414 Red. masses -- 3.9877 1.5415 2.2452 Frc consts -- 1.4559 0.6110 0.9131 IR Inten -- 20.6498 13.9921 31.6548 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.03 -0.01 0.00 -0.03 -0.03 -0.04 -0.06 2 6 0.24 -0.10 0.10 -0.05 -0.02 0.01 -0.05 -0.07 0.03 3 6 0.10 0.04 -0.06 -0.03 -0.02 0.03 -0.02 0.00 0.00 4 6 -0.14 -0.01 -0.07 0.04 0.06 -0.04 0.01 0.01 0.04 5 6 -0.11 0.07 -0.08 0.05 0.07 -0.08 -0.01 0.00 0.04 6 6 0.00 -0.07 0.09 -0.02 -0.04 0.06 -0.02 -0.04 0.05 7 6 -0.12 0.05 -0.08 0.01 -0.02 0.02 0.05 0.04 -0.09 8 6 -0.14 0.07 0.01 0.02 -0.03 0.01 0.04 0.02 -0.06 9 1 -0.32 -0.08 0.12 0.09 0.05 -0.08 -0.11 -0.29 0.42 10 1 -0.24 0.06 0.02 0.09 0.09 -0.16 -0.17 -0.36 0.49 11 8 0.20 -0.04 0.03 -0.03 0.02 -0.02 -0.02 0.01 -0.01 12 1 0.15 -0.04 0.00 -0.02 0.01 0.00 0.00 0.04 -0.04 13 1 -0.26 -0.08 0.07 -0.22 -0.42 0.61 0.08 0.17 -0.21 14 1 -0.35 -0.10 0.21 -0.12 -0.28 0.42 0.07 0.07 -0.07 15 1 0.27 -0.09 0.14 -0.01 -0.01 0.11 -0.03 -0.03 0.26 16 1 0.32 -0.03 0.04 -0.04 0.07 -0.05 -0.04 0.13 -0.07 17 7 -0.08 0.02 -0.01 0.03 -0.01 0.00 0.02 -0.02 0.00 18 1 -0.08 0.02 0.04 -0.01 0.00 0.01 -0.06 0.04 0.01 19 1 -0.23 0.07 0.02 0.02 0.00 0.01 0.03 0.03 0.03 20 1 0.04 -0.04 0.09 0.07 -0.01 0.02 0.14 -0.01 0.06 21 6 -0.03 0.02 0.06 0.01 0.06 0.00 0.02 0.16 0.00 22 8 0.02 0.00 -0.01 0.04 -0.02 0.02 0.12 -0.04 0.06 23 8 0.00 -0.01 -0.02 -0.04 0.00 -0.02 -0.11 -0.01 -0.06 24 1 -0.05 0.04 -0.02 0.03 0.02 -0.05 0.02 -0.01 -0.09 25 26 27 A A A Frequencies -- 845.4374 863.4759 933.7601 Red. masses -- 2.3709 4.9921 1.6678 Frc consts -- 0.9985 2.1930 0.8567 IR Inten -- 115.6556 14.2674 11.9463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.01 -0.05 0.02 0.00 -0.05 0.09 -0.10 2 6 -0.02 -0.05 0.02 -0.17 0.06 -0.08 -0.05 -0.02 0.10 3 6 0.05 0.05 -0.07 0.00 -0.06 0.08 0.00 0.01 -0.01 4 6 -0.03 -0.05 -0.01 -0.07 -0.17 -0.18 0.03 0.04 -0.07 5 6 -0.02 -0.05 0.01 0.03 -0.19 -0.16 -0.01 -0.05 0.05 6 6 0.03 0.06 -0.09 -0.04 -0.02 0.03 0.00 0.01 -0.01 7 6 -0.03 -0.03 0.11 0.08 0.21 0.12 -0.01 -0.01 0.03 8 6 -0.04 0.00 0.09 -0.03 0.25 0.11 0.01 0.01 -0.02 9 1 0.10 0.29 -0.35 -0.25 0.13 0.17 -0.07 -0.12 0.17 10 1 0.24 0.39 -0.52 0.12 -0.11 0.41 0.08 0.15 -0.20 11 8 0.03 -0.02 0.03 0.15 -0.03 0.02 0.00 0.00 0.00 12 1 0.02 -0.04 0.05 0.12 -0.03 0.00 -0.01 0.00 0.00 13 1 0.09 0.12 -0.22 0.11 -0.29 0.10 0.17 0.25 -0.36 14 1 -0.02 0.06 -0.12 -0.24 -0.10 -0.12 -0.18 -0.32 0.45 15 1 -0.11 -0.03 0.19 -0.15 0.07 -0.06 -0.02 -0.03 0.03 16 1 -0.05 0.07 -0.04 -0.24 0.08 -0.07 -0.04 -0.02 0.09 17 7 -0.02 -0.01 0.00 0.06 -0.02 0.02 0.08 -0.01 -0.01 18 1 -0.09 0.06 -0.03 0.05 -0.01 -0.03 0.01 -0.03 0.11 19 1 0.07 0.02 0.02 0.18 -0.05 0.00 -0.21 0.06 0.04 20 1 0.05 0.03 0.01 -0.02 0.03 -0.06 0.31 -0.11 0.17 21 6 0.03 0.14 -0.02 0.01 -0.01 -0.02 0.00 -0.04 0.01 22 8 0.11 -0.02 0.06 -0.01 0.00 0.00 -0.02 0.00 -0.02 23 8 -0.10 0.00 -0.05 0.01 0.00 0.01 0.03 -0.01 0.01 24 1 0.00 -0.09 -0.01 0.03 0.01 -0.02 -0.10 0.17 -0.12 28 29 30 A A A Frequencies -- 947.8109 958.8477 965.8008 Red. masses -- 1.6491 1.4127 1.7344 Frc consts -- 0.8729 0.7652 0.9532 IR Inten -- 13.8524 11.0246 23.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.09 0.06 0.02 0.02 -0.09 -0.08 0.02 2 6 0.00 -0.04 -0.09 -0.03 -0.06 -0.02 0.07 0.13 -0.06 3 6 -0.01 -0.03 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.06 4 6 0.03 0.07 -0.07 -0.01 -0.01 0.04 0.01 0.01 -0.04 5 6 -0.03 -0.02 0.06 0.00 0.02 -0.02 0.00 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 7 6 0.02 0.01 -0.01 -0.01 -0.04 0.07 -0.03 -0.03 0.02 8 6 0.00 0.01 0.02 0.04 0.08 -0.07 0.02 0.02 -0.08 9 1 0.04 0.06 -0.04 -0.19 -0.35 0.56 -0.16 -0.27 0.33 10 1 0.01 -0.08 0.08 0.19 0.25 -0.39 0.02 0.18 -0.23 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 13 1 0.08 0.22 -0.30 -0.07 -0.07 0.09 0.06 0.06 -0.06 14 1 -0.20 -0.32 0.50 0.07 0.14 -0.17 -0.07 -0.14 0.17 15 1 0.12 0.00 0.16 0.07 -0.02 0.21 -0.02 0.07 -0.38 16 1 -0.06 0.17 -0.18 -0.10 0.15 -0.10 0.22 -0.19 0.05 17 7 -0.07 0.04 0.01 -0.02 0.03 -0.01 0.00 -0.05 0.03 18 1 0.10 -0.05 -0.07 0.11 -0.07 0.02 -0.16 0.13 -0.12 19 1 0.09 -0.07 -0.08 -0.11 -0.02 -0.06 0.40 -0.04 0.06 20 1 -0.38 0.07 -0.19 -0.15 -0.02 -0.05 -0.04 0.13 -0.08 21 6 0.01 0.00 -0.03 0.01 -0.02 -0.03 -0.02 0.04 0.04 22 8 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.04 0.02 0.01 23 8 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 24 1 0.22 -0.06 0.06 0.15 0.06 -0.02 -0.16 -0.22 0.11 31 32 33 A A A Frequencies -- 1008.0916 1032.8564 1105.7854 Red. masses -- 3.0014 2.6921 1.4182 Frc consts -- 1.7971 1.6921 1.0217 IR Inten -- 11.0119 1.5360 63.2424 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.13 -0.03 -0.03 0.01 0.01 -0.07 -0.01 -0.08 2 6 -0.06 0.12 0.09 0.03 -0.02 -0.01 -0.01 0.01 0.04 3 6 -0.06 0.00 0.05 -0.03 0.02 -0.02 0.01 0.04 0.02 4 6 0.01 -0.01 -0.03 0.03 0.14 0.12 -0.02 -0.03 -0.02 5 6 0.04 -0.06 -0.02 0.00 -0.16 -0.12 0.02 -0.02 -0.01 6 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 7 6 0.01 0.02 0.02 0.04 0.15 0.12 -0.03 -0.01 -0.02 8 6 0.01 -0.02 -0.04 0.01 -0.15 -0.10 0.01 -0.03 -0.01 9 1 -0.02 -0.07 0.03 -0.24 -0.20 -0.25 0.11 0.00 0.02 10 1 -0.06 0.09 0.03 -0.28 0.40 0.17 -0.16 0.08 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.00 -0.01 0.03 0.00 0.01 -0.07 -0.01 -0.03 13 1 0.09 -0.04 -0.01 -0.30 -0.23 -0.29 0.15 0.01 0.06 14 1 -0.03 -0.06 0.05 -0.20 0.33 0.14 -0.08 0.03 -0.03 15 1 -0.42 0.04 -0.24 0.08 -0.01 0.04 -0.20 -0.01 0.01 16 1 -0.06 -0.30 0.31 0.07 0.03 -0.05 0.28 -0.06 -0.03 17 7 -0.09 0.05 -0.09 0.01 0.00 0.01 0.05 0.09 0.05 18 1 -0.08 0.03 0.07 0.02 -0.01 -0.01 0.46 -0.28 0.05 19 1 -0.48 0.11 -0.05 0.04 -0.02 0.00 -0.16 -0.15 -0.17 20 1 0.15 -0.09 0.12 -0.04 0.01 -0.02 -0.47 -0.09 -0.15 21 6 -0.06 0.03 0.08 0.01 0.00 -0.01 0.00 0.01 0.03 22 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.16 -0.19 0.05 -0.01 0.01 0.00 0.17 -0.33 -0.03 34 35 36 A A A Frequencies -- 1127.8881 1157.8620 1203.2909 Red. masses -- 1.3289 1.3407 1.5309 Frc consts -- 0.9960 1.0590 1.3060 IR Inten -- 53.9174 31.4955 211.5132 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 0.04 0.01 -0.08 0.03 0.03 -0.08 2 6 -0.02 -0.02 0.02 -0.03 0.02 0.10 0.00 -0.01 0.04 3 6 0.01 0.05 0.03 0.01 0.01 -0.01 -0.02 -0.02 -0.04 4 6 -0.05 -0.02 -0.03 0.04 -0.01 0.01 -0.02 0.01 0.00 5 6 0.04 -0.04 -0.01 -0.03 0.02 0.00 0.02 0.03 0.03 6 6 0.01 0.04 0.03 0.00 -0.01 -0.01 0.05 -0.09 -0.04 7 6 -0.05 -0.02 -0.03 0.03 0.00 0.01 -0.01 0.05 0.03 8 6 0.05 -0.03 0.00 -0.04 0.00 -0.02 0.02 0.04 0.04 9 1 0.35 0.03 0.15 -0.30 -0.05 -0.16 0.14 0.08 0.09 10 1 -0.37 0.22 0.01 0.23 -0.15 -0.02 -0.34 0.31 0.08 11 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.04 12 1 -0.14 -0.01 -0.07 0.05 0.00 0.02 0.61 0.05 0.28 13 1 0.30 0.01 0.13 -0.19 -0.02 -0.09 0.06 0.04 0.05 14 1 -0.26 0.14 -0.01 0.24 -0.16 -0.03 0.10 -0.07 -0.03 15 1 -0.11 -0.01 0.10 -0.19 0.00 0.01 0.25 -0.02 -0.08 16 1 0.14 0.02 -0.05 0.27 -0.09 0.05 -0.19 -0.02 0.11 17 7 -0.03 -0.04 0.01 -0.03 -0.02 0.05 -0.02 -0.02 0.03 18 1 -0.17 0.13 -0.09 -0.03 0.06 -0.14 -0.02 0.02 -0.07 19 1 0.27 0.00 0.06 0.37 -0.09 0.01 0.19 -0.04 0.01 20 1 0.03 0.11 -0.04 -0.23 0.14 -0.15 -0.11 0.07 -0.07 21 6 0.01 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.03 22 8 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.01 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 24 1 0.15 0.41 -0.20 0.28 0.31 -0.29 0.02 -0.18 0.01 37 38 39 A A A Frequencies -- 1205.6342 1213.0198 1237.0912 Red. masses -- 1.1565 1.4414 2.5343 Frc consts -- 0.9904 1.2496 2.2851 IR Inten -- 3.5770 93.3777 11.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.05 -0.05 0.11 -0.01 -0.01 0.00 2 6 -0.01 -0.01 0.02 0.05 0.01 -0.04 -0.11 0.05 -0.05 3 6 -0.01 0.00 -0.01 -0.05 0.02 0.02 0.29 -0.08 0.09 4 6 -0.05 0.04 0.01 -0.02 -0.01 -0.01 0.05 0.00 0.01 5 6 0.06 0.01 0.03 0.02 0.01 0.01 -0.07 0.08 0.03 6 6 -0.01 -0.01 -0.01 0.03 -0.05 -0.02 0.01 -0.03 -0.01 7 6 0.02 -0.01 0.00 0.02 0.02 0.02 -0.06 -0.03 -0.05 8 6 -0.03 -0.02 -0.02 -0.02 0.00 -0.01 0.04 -0.01 0.00 9 1 -0.32 -0.08 -0.18 -0.19 -0.04 -0.07 -0.38 -0.12 -0.22 10 1 0.31 -0.23 -0.04 -0.04 0.07 0.04 -0.32 0.16 -0.01 11 8 0.00 -0.01 -0.01 -0.04 -0.02 -0.03 -0.01 -0.01 -0.01 12 1 0.13 0.00 0.05 0.45 0.03 0.20 0.19 0.01 0.08 13 1 0.50 0.10 0.27 0.20 0.05 0.12 -0.18 0.06 -0.03 14 1 -0.42 0.34 0.06 0.09 -0.11 -0.02 -0.27 0.24 0.07 15 1 0.12 -0.01 -0.04 -0.38 0.02 0.12 -0.41 0.05 0.02 16 1 -0.06 0.00 0.03 0.43 -0.01 -0.15 -0.34 0.04 0.03 17 7 -0.01 -0.01 0.01 0.03 0.02 -0.03 0.01 0.01 0.00 18 1 -0.02 0.02 -0.03 0.04 -0.04 0.09 0.03 -0.01 0.02 19 1 0.08 -0.01 0.01 -0.25 0.04 -0.03 -0.04 0.00 -0.01 20 1 -0.04 0.03 -0.03 0.11 -0.10 0.09 0.00 -0.02 0.00 21 6 -0.01 0.00 0.01 0.02 0.00 -0.04 0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 24 1 0.01 -0.07 0.01 -0.01 0.34 -0.07 0.01 0.10 -0.06 40 41 42 A A A Frequencies -- 1300.0358 1313.3947 1337.5892 Red. masses -- 3.5793 1.6552 2.6003 Frc consts -- 3.5642 1.6822 2.7410 IR Inten -- 173.7501 71.2282 230.5504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.12 0.01 -0.04 -0.06 -0.03 2 6 0.03 -0.01 0.00 -0.03 -0.04 -0.01 0.12 0.03 -0.01 3 6 -0.03 0.02 0.01 0.01 0.06 0.05 -0.05 -0.09 -0.05 4 6 -0.07 -0.06 -0.07 0.01 -0.02 -0.01 -0.01 0.03 0.01 5 6 0.08 -0.03 0.01 -0.03 -0.01 -0.02 0.05 0.01 0.02 6 6 0.35 -0.02 0.12 -0.02 0.01 0.00 -0.02 -0.01 -0.01 7 6 0.09 -0.06 -0.01 0.02 -0.02 -0.01 -0.04 0.05 0.02 8 6 -0.09 0.07 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.01 9 1 -0.31 0.03 -0.10 -0.13 -0.05 -0.09 0.24 0.05 0.15 10 1 -0.06 0.07 0.03 -0.08 0.05 0.01 0.20 -0.14 -0.02 11 8 -0.17 0.05 -0.03 0.01 0.00 0.00 0.01 -0.01 0.00 12 1 -0.38 0.04 -0.12 0.05 0.00 0.02 0.01 -0.01 0.00 13 1 -0.42 -0.16 -0.27 0.12 0.03 0.06 -0.10 -0.02 -0.06 14 1 -0.42 0.19 -0.03 0.14 -0.11 -0.03 -0.14 0.11 0.05 15 1 -0.05 -0.01 0.03 -0.18 -0.02 0.13 -0.43 0.02 0.14 16 1 0.00 0.02 -0.01 0.25 0.08 -0.17 -0.42 -0.14 0.26 17 7 -0.01 0.00 0.00 -0.06 -0.03 -0.05 -0.02 0.04 0.01 18 1 0.00 -0.02 0.00 -0.03 -0.13 0.02 0.20 -0.23 0.05 19 1 0.04 0.02 0.02 0.24 0.18 0.14 0.19 0.05 0.03 20 1 0.04 0.02 0.01 0.33 0.11 0.10 0.04 0.03 0.05 21 6 0.01 0.02 0.00 0.04 0.09 0.02 0.11 0.19 0.02 22 8 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 -0.13 -0.07 -0.06 23 8 0.01 -0.01 0.01 0.04 -0.04 0.03 0.06 -0.07 0.04 24 1 -0.02 -0.07 0.05 0.23 -0.58 0.25 -0.06 0.21 -0.15 43 44 45 A A A Frequencies -- 1352.8656 1375.1410 1381.1530 Red. masses -- 1.3878 1.4866 2.3493 Frc consts -- 1.4965 1.6563 2.6404 IR Inten -- 18.3192 8.7493 35.4549 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.07 -0.04 -0.09 0.01 -0.01 -0.01 0.00 2 6 0.06 -0.04 -0.04 0.00 0.01 0.00 0.01 0.00 0.00 3 6 -0.02 0.06 0.05 0.00 0.09 0.05 0.01 0.07 0.05 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.15 -0.10 -0.01 5 6 -0.03 -0.02 -0.03 -0.06 -0.02 -0.04 -0.12 -0.01 -0.05 6 6 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.13 0.09 7 6 0.04 -0.03 0.00 0.07 -0.06 -0.01 0.08 -0.04 0.00 8 6 -0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.15 -0.04 -0.08 9 1 -0.11 -0.03 -0.06 -0.29 -0.05 -0.15 0.45 0.10 0.24 10 1 -0.08 0.07 0.01 -0.24 0.19 0.03 0.15 -0.09 -0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.03 -0.03 12 1 -0.02 0.00 -0.01 -0.15 0.00 -0.06 0.55 0.03 0.24 13 1 0.17 0.02 0.08 0.29 0.05 0.15 -0.08 0.01 -0.02 14 1 0.15 -0.12 -0.02 0.24 -0.18 -0.03 -0.31 0.25 0.06 15 1 -0.36 -0.02 0.25 0.48 0.01 -0.14 0.11 0.00 -0.03 16 1 -0.24 0.04 0.02 -0.35 -0.04 0.15 -0.14 0.00 0.05 17 7 0.02 -0.01 0.06 0.00 0.03 -0.01 0.00 0.00 0.00 18 1 -0.05 0.13 -0.09 0.11 -0.11 0.06 0.01 0.00 0.01 19 1 0.00 -0.10 -0.02 0.01 0.01 -0.02 -0.02 0.00 -0.01 20 1 -0.22 0.04 -0.11 0.02 -0.05 0.05 -0.01 -0.02 0.00 21 6 -0.02 0.00 0.01 0.04 0.06 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 23 8 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 24 1 -0.69 0.04 0.19 0.14 0.21 -0.18 0.07 0.02 -0.04 46 47 48 A A A Frequencies -- 1403.4554 1430.5038 1486.3042 Red. masses -- 1.5278 1.4169 2.6108 Frc consts -- 1.7730 1.7084 3.3982 IR Inten -- 52.1753 548.0113 33.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 -0.01 0.01 0.02 0.01 0.01 0.00 2 6 -0.13 0.00 0.02 -0.02 0.00 0.00 0.00 0.02 0.04 3 6 0.03 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.14 -0.11 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.12 0.00 0.05 5 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.12 0.05 -0.01 6 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.11 -0.08 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.17 -0.05 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.09 0.02 9 1 0.04 0.01 0.00 -0.01 0.00 0.00 0.09 0.15 0.14 10 1 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.31 0.34 0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.03 12 1 0.05 0.00 0.02 0.00 0.00 0.00 -0.40 -0.01 -0.17 13 1 -0.08 -0.01 -0.04 -0.01 0.00 0.00 0.26 0.15 0.21 14 1 -0.07 0.06 0.00 0.00 0.00 0.00 -0.21 0.28 0.11 15 1 0.40 -0.01 -0.16 0.09 0.00 0.00 -0.22 -0.01 -0.08 16 1 0.50 0.03 -0.22 0.07 -0.03 -0.01 0.26 0.04 -0.07 17 7 0.00 0.03 0.02 0.08 -0.04 0.01 0.00 0.00 0.00 18 1 0.13 -0.10 0.04 -0.47 0.51 -0.14 0.00 0.01 -0.01 19 1 0.05 -0.01 -0.01 -0.48 -0.15 -0.12 0.00 0.00 0.01 20 1 -0.01 -0.01 0.02 -0.30 -0.10 -0.16 0.01 0.01 0.00 21 6 0.04 0.09 0.02 0.00 0.12 -0.02 0.00 0.00 0.00 22 8 -0.06 -0.03 -0.03 -0.05 -0.01 -0.02 0.00 0.00 0.00 23 8 0.02 -0.02 0.01 0.05 -0.06 0.03 0.00 0.00 0.00 24 1 -0.61 0.19 0.12 0.21 -0.11 0.00 -0.02 -0.01 0.02 49 50 51 A A A Frequencies -- 1515.5880 1563.2477 1646.3157 Red. masses -- 1.0986 2.6253 5.6618 Frc consts -- 1.4868 3.7799 9.0413 IR Inten -- 5.2928 136.2496 30.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.04 -0.04 0.07 -0.04 0.01 0.00 0.01 0.02 0.02 3 6 -0.01 0.01 0.01 0.15 -0.07 0.01 -0.08 -0.21 -0.18 4 6 -0.01 0.00 0.00 -0.08 0.11 0.05 0.00 0.12 0.08 5 6 0.00 -0.01 0.00 -0.12 -0.06 -0.09 -0.14 -0.13 -0.15 6 6 0.00 0.01 0.01 0.18 -0.05 0.03 0.05 0.29 0.23 7 6 -0.01 0.00 0.00 -0.07 0.10 0.04 -0.03 -0.15 -0.11 8 6 0.01 0.00 0.00 -0.10 -0.04 -0.07 0.20 0.12 0.16 9 1 0.00 -0.01 -0.01 0.41 0.06 0.20 -0.38 0.00 -0.15 10 1 0.02 -0.02 0.00 0.33 -0.20 -0.01 -0.17 -0.05 -0.11 11 8 0.00 0.00 0.00 -0.04 0.02 0.00 -0.02 -0.04 -0.03 12 1 0.02 0.00 0.01 -0.16 0.00 -0.06 0.40 0.02 0.17 13 1 0.00 -0.01 0.00 0.46 0.05 0.22 0.25 -0.06 0.05 14 1 0.03 -0.02 -0.01 0.39 -0.22 -0.01 0.17 0.00 0.07 15 1 -0.22 -0.15 -0.64 -0.04 0.01 -0.01 -0.12 0.01 0.01 16 1 -0.15 0.65 -0.26 0.03 0.00 -0.02 0.18 -0.06 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.02 -0.09 19 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.06 20 1 -0.02 0.00 -0.01 0.01 0.00 0.00 0.06 -0.02 0.05 21 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.03 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 52 53 54 A A A Frequencies -- 1649.5373 1671.6310 1682.5852 Red. masses -- 1.0843 5.8671 1.0468 Frc consts -- 1.7383 9.6595 1.7461 IR Inten -- 38.6317 66.3501 45.9479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 -0.18 0.11 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.28 -0.18 -0.02 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.24 0.05 -0.06 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.18 -0.14 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.27 0.17 0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.24 -0.03 0.07 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 -0.22 -0.14 -0.18 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.25 -0.24 -0.07 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 12 1 0.01 0.00 0.00 -0.20 -0.01 -0.09 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.20 0.15 0.18 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.32 0.27 0.07 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.08 -0.01 0.01 -0.02 0.00 0.01 16 1 0.01 -0.02 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 17 7 0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.03 -0.04 18 1 -0.11 -0.14 0.38 -0.01 0.01 0.00 -0.33 0.03 0.63 19 1 -0.17 0.51 0.44 0.01 -0.02 -0.02 0.38 -0.04 -0.07 20 1 -0.27 0.34 -0.39 0.00 -0.02 0.01 -0.26 -0.52 0.11 21 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.01 55 56 57 A A A Frequencies -- 1767.0547 2857.5548 3036.0002 Red. masses -- 6.7816 1.0702 1.0617 Frc consts -- 12.4763 5.1486 5.7656 IR Inten -- 450.4964 544.5142 52.4799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.05 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 1 -0.04 0.00 0.03 0.00 0.01 0.00 -0.03 0.84 -0.12 16 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.15 -0.25 -0.43 17 7 0.01 0.01 0.01 -0.04 -0.05 -0.02 0.00 0.00 0.00 18 1 -0.37 0.37 -0.25 0.62 0.70 0.32 0.00 -0.01 0.00 19 1 -0.10 -0.22 -0.21 0.01 -0.02 0.06 -0.01 0.00 0.00 20 1 -0.03 -0.16 0.08 0.03 -0.01 -0.04 0.00 0.00 0.00 21 6 0.51 -0.18 0.28 0.01 0.00 0.00 0.00 0.00 0.00 22 8 -0.14 -0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 -0.21 0.16 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 -0.18 0.08 0.00 -0.02 -0.02 0.00 0.01 0.01 58 59 60 A A A Frequencies -- 3082.3200 3145.4640 3180.0204 Red. masses -- 1.1022 1.0878 1.0884 Frc consts -- 6.1698 6.3414 6.4850 IR Inten -- 22.3329 14.0866 40.9813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 0.03 0.07 0.00 0.00 0.00 2 6 -0.02 -0.07 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.52 0.26 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.10 -0.10 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.55 0.29 14 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.17 -0.19 -0.20 15 1 -0.02 0.50 -0.09 0.00 -0.05 0.01 0.00 0.00 0.00 16 1 0.24 0.39 0.72 -0.03 -0.05 -0.09 0.00 0.00 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 -0.05 -0.10 -0.29 -0.38 -0.87 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3181.0700 3198.8235 3211.1448 Red. masses -- 1.0885 1.0940 1.0933 Frc consts -- 6.4897 6.5953 6.6419 IR Inten -- 4.7780 26.5274 14.5868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.02 -0.04 -0.04 -0.05 0.00 0.00 0.00 5 6 -0.02 0.04 0.02 0.02 -0.03 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.05 -0.05 -0.05 8 6 0.03 -0.05 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 9 1 -0.29 0.60 0.30 0.01 -0.02 -0.01 -0.10 0.21 0.10 10 1 -0.10 -0.11 -0.12 0.06 0.06 0.07 0.52 0.55 0.58 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.23 -0.45 -0.23 -0.19 0.38 0.19 0.02 -0.04 -0.02 14 1 0.18 0.20 0.21 0.46 0.51 0.54 -0.05 -0.05 -0.05 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3472.8757 3542.6561 3739.6182 Red. masses -- 1.0546 1.0950 1.0661 Frc consts -- 7.4940 8.0972 8.7845 IR Inten -- 68.8825 102.6706 98.4187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.83 0.47 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 -0.02 0.06 -0.01 -0.03 -0.01 0.08 0.00 0.00 0.00 18 1 -0.03 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.03 -0.51 0.59 0.02 0.42 -0.46 0.00 0.00 0.00 20 1 0.28 -0.26 -0.50 0.35 -0.33 -0.61 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 181.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 958.977886 4512.609825 4948.560601 X 0.999746 -0.022473 0.001401 Y 0.022372 0.998435 0.051254 Z -0.002550 -0.051210 0.998685 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09032 0.01919 0.01750 Rotational constants (GHZ): 1.88194 0.39993 0.36470 Zero-point vibrational energy 512029.1 (Joules/Mol) 122.37788 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.91 48.95 80.55 113.37 219.28 (Kelvin) 352.64 412.99 441.71 460.44 502.57 534.61 559.50 607.09 617.22 699.42 760.77 806.43 942.52 970.37 1035.43 1079.16 1132.60 1180.04 1195.39 1216.39 1242.35 1343.47 1363.69 1379.57 1389.57 1450.42 1486.05 1590.98 1622.78 1665.90 1731.27 1734.64 1745.26 1779.90 1870.46 1889.68 1924.49 1946.47 1978.52 1987.17 2019.26 2058.17 2138.46 2180.59 2249.16 2368.68 2373.31 2405.10 2420.86 2542.39 4111.38 4368.12 4434.77 4525.62 4575.33 4576.84 4602.39 4620.12 4996.69 5097.09 5380.47 Zero-point correction= 0.195022 (Hartree/Particle) Thermal correction to Energy= 0.207088 Thermal correction to Enthalpy= 0.208033 Thermal correction to Gibbs Free Energy= 0.154637 Sum of electronic and zero-point Energies= -629.820021 Sum of electronic and thermal Energies= -629.807954 Sum of electronic and thermal Enthalpies= -629.807010 Sum of electronic and thermal Free Energies= -629.860405 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.950 45.268 112.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.488 Rotational 0.889 2.981 31.438 Vibrational 128.173 39.307 39.454 Vibration 1 0.593 1.986 6.625 Vibration 2 0.594 1.983 5.580 Vibration 3 0.596 1.975 4.594 Vibration 4 0.600 1.963 3.921 Vibration 5 0.619 1.900 2.642 Vibration 6 0.660 1.771 1.766 Vibration 7 0.684 1.698 1.491 Vibration 8 0.697 1.660 1.378 Vibration 9 0.706 1.635 1.310 Vibration 10 0.727 1.577 1.169 Vibration 11 0.743 1.531 1.073 Vibration 12 0.757 1.494 1.004 Vibration 13 0.784 1.423 0.885 Vibration 14 0.790 1.407 0.862 Vibration 15 0.842 1.281 0.694 Vibration 16 0.884 1.186 0.590 Vibration 17 0.916 1.117 0.523 Q Log10(Q) Ln(Q) Total Bot 0.744494D-71 -71.128139 -163.778592 Total V=0 0.376154D+19 18.575365 42.771359 Vib (Bot) 0.469265D-85 -85.328582 -196.476320 Vib (Bot) 1 0.103104D+02 1.013276 2.333154 Vib (Bot) 2 0.608363D+01 0.784163 1.805601 Vib (Bot) 3 0.369037D+01 0.567070 1.305728 Vib (Bot) 4 0.261422D+01 0.417343 0.960967 Vib (Bot) 5 0.132951D+01 0.123691 0.284810 Vib (Bot) 6 0.798136D+00 -0.097923 -0.225476 Vib (Bot) 7 0.667295D+00 -0.175682 -0.404523 Vib (Bot) 8 0.616995D+00 -0.209718 -0.482894 Vib (Bot) 9 0.587398D+00 -0.231068 -0.532053 Vib (Bot) 10 0.528429D+00 -0.277013 -0.637847 Vib (Bot) 11 0.489439D+00 -0.310301 -0.714495 Vib (Bot) 12 0.462048D+00 -0.335312 -0.772086 Vib (Bot) 13 0.415522D+00 -0.381406 -0.878220 Vib (Bot) 14 0.406483D+00 -0.390958 -0.900214 Vib (Bot) 15 0.342233D+00 -0.465678 -1.072263 Vib (Bot) 16 0.302809D+00 -0.518832 -1.194654 Vib (Bot) 17 0.277160D+00 -0.557269 -1.283159 Vib (V=0) 0.237095D+05 4.374922 10.073630 Vib (V=0) 1 0.108225D+02 1.034329 2.381630 Vib (V=0) 2 0.660414D+01 0.819816 1.887697 Vib (V=0) 3 0.422409D+01 0.625733 1.440804 Vib (V=0) 4 0.316161D+01 0.499908 1.151081 Vib (V=0) 5 0.192042D+01 0.283396 0.652544 Vib (V=0) 6 0.144182D+01 0.158910 0.365905 Vib (V=0) 7 0.133384D+01 0.125103 0.288059 Vib (V=0) 8 0.129416D+01 0.111986 0.257858 Vib (V=0) 9 0.127139D+01 0.104277 0.240108 Vib (V=0) 10 0.122749D+01 0.089017 0.204969 Vib (V=0) 11 0.119968D+01 0.079065 0.182054 Vib (V=0) 12 0.118080D+01 0.072176 0.166192 Vib (V=0) 13 0.115012D+01 0.060744 0.139868 Vib (V=0) 14 0.114438D+01 0.058571 0.134865 Vib (V=0) 15 0.110591D+01 0.043719 0.100666 Vib (V=0) 16 0.108455D+01 0.035248 0.081161 Vib (V=0) 17 0.107168D+01 0.030065 0.069227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.957721D+08 7.981239 18.377482 Rotational 0.165655D+07 6.219204 14.320247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001823 -0.000000641 0.000000849 2 6 -0.000001254 0.000001591 0.000000693 3 6 0.000000404 0.000001111 0.000001187 4 6 0.000001480 0.000006229 -0.000002061 5 6 0.000002506 0.000007297 0.000002298 6 6 0.000002013 -0.000000589 -0.000004626 7 6 0.000001120 0.000000216 -0.000009372 8 6 0.000006084 0.000001549 -0.000005024 9 1 0.000003822 0.000000398 -0.000009908 10 1 0.000005993 0.000000583 -0.000012841 11 8 0.000002101 0.000003112 -0.000003688 12 1 0.000002832 0.000003418 -0.000003687 13 1 -0.000000423 0.000004517 0.000005514 14 1 -0.000002954 0.000004272 0.000009154 15 1 0.000002619 0.000004944 -0.000003163 16 1 -0.000000596 0.000005279 0.000005313 17 7 -0.000005641 -0.000006717 0.000007689 18 1 -0.000003811 -0.000003671 0.000002165 19 1 -0.000000420 0.000002932 0.000000419 20 1 -0.000001160 -0.000004484 -0.000001542 21 6 -0.000005734 -0.000011094 0.000006902 22 8 -0.000007364 -0.000004000 0.000010780 23 8 -0.000000249 -0.000008618 0.000005510 24 1 0.000000455 -0.000007633 -0.000002561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012841 RMS 0.000004855 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005229 RMS 0.000001228 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00065 0.00100 0.00232 0.00687 0.01005 Eigenvalues --- 0.01550 0.01695 0.01756 0.01990 0.02189 Eigenvalues --- 0.02348 0.02739 0.02782 0.03089 0.03770 Eigenvalues --- 0.04141 0.04359 0.04445 0.04620 0.05389 Eigenvalues --- 0.06175 0.08160 0.08460 0.10975 0.11027 Eigenvalues --- 0.11608 0.12037 0.12278 0.12915 0.13715 Eigenvalues --- 0.13907 0.15874 0.16450 0.17212 0.17562 Eigenvalues --- 0.18782 0.18935 0.19316 0.19699 0.22057 Eigenvalues --- 0.22392 0.23066 0.26876 0.28760 0.30988 Eigenvalues --- 0.31211 0.32966 0.33859 0.34985 0.35614 Eigenvalues --- 0.35889 0.36138 0.36327 0.37760 0.38538 Eigenvalues --- 0.41584 0.43759 0.44169 0.45162 0.46675 Eigenvalues --- 0.47720 0.48694 0.50463 0.51564 0.63223 Eigenvalues --- 0.77960 Angle between quadratic step and forces= 78.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018178 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91806 0.00000 0.00000 0.00000 0.00000 2.91806 R2 2.86136 0.00000 0.00000 0.00001 0.00001 2.86137 R3 2.96941 0.00000 0.00000 0.00002 0.00002 2.96943 R4 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R5 2.86112 0.00000 0.00000 0.00000 0.00000 2.86112 R6 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R7 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 R8 2.64427 0.00000 0.00000 -0.00001 -0.00001 2.64427 R9 2.65109 0.00000 0.00000 0.00000 0.00000 2.65109 R10 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R11 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R12 2.64380 0.00000 0.00000 -0.00001 -0.00001 2.64379 R13 2.05571 0.00000 0.00000 0.00000 0.00000 2.05571 R14 2.64577 0.00000 0.00000 0.00000 0.00000 2.64577 R15 2.58584 0.00000 0.00000 0.00000 0.00000 2.58584 R16 2.63179 0.00000 0.00000 0.00000 0.00000 2.63179 R17 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R18 2.05597 0.00000 0.00000 0.00000 0.00000 2.05597 R19 1.83533 0.00000 0.00000 0.00000 0.00000 1.83533 R20 2.01240 0.00000 0.00000 0.00001 0.00001 2.01241 R21 1.93367 0.00000 0.00000 0.00000 0.00000 1.93367 R22 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 R23 2.40126 0.00000 0.00000 0.00000 0.00000 2.40126 R24 2.34508 0.00000 0.00000 0.00001 0.00001 2.34508 A1 1.90725 0.00000 0.00000 0.00002 0.00002 1.90727 A2 1.97704 0.00000 0.00000 0.00003 0.00003 1.97707 A3 1.93046 0.00000 0.00000 -0.00002 -0.00002 1.93044 A4 1.81978 0.00000 0.00000 0.00001 0.00001 1.81979 A5 1.89223 0.00000 0.00000 0.00000 0.00000 1.89222 A6 1.93218 0.00000 0.00000 -0.00003 -0.00003 1.93215 A7 1.99642 -0.00001 0.00000 -0.00003 -0.00003 1.99639 A8 1.88343 0.00000 0.00000 -0.00001 -0.00001 1.88342 A9 1.89359 0.00000 0.00000 0.00002 0.00002 1.89361 A10 1.90004 0.00000 0.00000 0.00000 0.00000 1.90003 A11 1.91906 0.00000 0.00000 0.00002 0.00002 1.91907 A12 1.86673 0.00000 0.00000 0.00001 0.00001 1.86673 A13 2.11829 0.00000 0.00000 0.00001 0.00001 2.11830 A14 2.10641 0.00000 0.00000 -0.00001 -0.00001 2.10640 A15 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 A16 2.11898 0.00000 0.00000 0.00000 0.00000 2.11898 A17 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A18 2.07710 0.00000 0.00000 0.00000 0.00000 2.07709 A19 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A20 2.09743 0.00000 0.00000 0.00000 0.00000 2.09742 A21 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A22 2.08918 0.00000 0.00000 0.00000 0.00000 2.08917 A23 2.14358 0.00000 0.00000 0.00000 0.00000 2.14358 A24 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 A25 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A26 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A27 2.11284 0.00000 0.00000 0.00000 0.00000 2.11284 A28 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A29 2.08806 0.00000 0.00000 -0.00001 -0.00001 2.08806 A30 2.07526 0.00000 0.00000 0.00000 0.00000 2.07527 A31 1.90667 0.00000 0.00000 0.00000 0.00000 1.90667 A32 1.74355 0.00000 0.00000 0.00000 0.00000 1.74356 A33 1.99899 0.00000 0.00000 0.00000 0.00000 1.99899 A34 1.97223 0.00000 0.00000 -0.00001 -0.00001 1.97222 A35 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A36 1.90671 0.00000 0.00000 0.00002 0.00002 1.90674 A37 1.88618 0.00000 0.00000 -0.00002 -0.00002 1.88617 A38 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A39 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 A40 2.25888 0.00000 0.00000 0.00001 0.00001 2.25888 D1 -3.00574 0.00000 0.00000 0.00010 0.00010 -3.00564 D2 -0.88855 0.00000 0.00000 0.00007 0.00007 -0.88848 D3 1.12819 0.00000 0.00000 0.00008 0.00008 1.12827 D4 1.25701 0.00000 0.00000 0.00005 0.00005 1.25706 D5 -2.90898 0.00000 0.00000 0.00003 0.00003 -2.90896 D6 -0.89225 0.00000 0.00000 0.00004 0.00004 -0.89221 D7 -0.92391 0.00000 0.00000 0.00009 0.00009 -0.92381 D8 1.19329 0.00000 0.00000 0.00007 0.00007 1.19335 D9 -3.07317 0.00000 0.00000 0.00008 0.00008 -3.07309 D10 -1.86314 0.00000 0.00000 -0.00029 -0.00029 -1.86343 D11 0.22613 0.00000 0.00000 -0.00028 -0.00028 0.22585 D12 2.39634 0.00000 0.00000 -0.00031 -0.00031 2.39603 D13 0.25554 0.00000 0.00000 -0.00023 -0.00023 0.25531 D14 2.34481 0.00000 0.00000 -0.00023 -0.00023 2.34458 D15 -1.76817 0.00000 0.00000 -0.00026 -0.00026 -1.76843 D16 2.31470 0.00000 0.00000 -0.00027 -0.00027 2.31443 D17 -1.87922 0.00000 0.00000 -0.00027 -0.00027 -1.87949 D18 0.29099 0.00000 0.00000 -0.00030 -0.00030 0.29069 D19 1.80333 0.00000 0.00000 0.00021 0.00021 1.80354 D20 -1.31963 0.00000 0.00000 0.00017 0.00017 -1.31947 D21 -0.26835 0.00000 0.00000 0.00016 0.00016 -0.26819 D22 2.89187 0.00000 0.00000 0.00012 0.00012 2.89199 D23 -2.29987 0.00000 0.00000 0.00017 0.00017 -2.29969 D24 0.86036 0.00000 0.00000 0.00013 0.00013 0.86049 D25 -1.80069 0.00000 0.00000 0.00025 0.00025 -1.80043 D26 1.36392 0.00000 0.00000 0.00018 0.00018 1.36411 D27 2.37447 0.00000 0.00000 0.00029 0.00029 2.37476 D28 -0.74410 0.00000 0.00000 0.00022 0.00022 -0.74388 D29 0.33476 0.00000 0.00000 0.00027 0.00027 0.33504 D30 -2.78381 0.00000 0.00000 0.00020 0.00020 -2.78361 D31 -3.12295 0.00000 0.00000 -0.00004 -0.00004 -3.12299 D32 0.01857 0.00000 0.00000 -0.00009 -0.00009 0.01848 D33 -0.00376 0.00000 0.00000 0.00003 0.00003 -0.00373 D34 3.13776 0.00000 0.00000 -0.00002 -0.00002 3.13774 D35 3.12711 0.00000 0.00000 0.00006 0.00006 3.12717 D36 -0.00770 0.00000 0.00000 0.00005 0.00005 -0.00765 D37 0.00776 0.00000 0.00000 -0.00001 -0.00001 0.00775 D38 -3.12704 0.00000 0.00000 -0.00002 -0.00002 -3.12706 D39 -0.00169 0.00000 0.00000 -0.00003 -0.00003 -0.00172 D40 3.13810 0.00000 0.00000 -0.00003 -0.00003 3.13807 D41 3.13997 0.00000 0.00000 0.00002 0.00002 3.13999 D42 -0.00342 0.00000 0.00000 0.00002 0.00002 -0.00341 D43 0.00332 0.00000 0.00000 0.00001 0.00001 0.00334 D44 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13919 D45 -3.13647 0.00000 0.00000 0.00002 0.00002 -3.13645 D46 -0.00059 0.00000 0.00000 -0.00001 -0.00001 -0.00060 D47 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D48 3.13241 0.00000 0.00000 0.00001 0.00001 3.13242 D49 -3.13561 0.00000 0.00000 0.00003 0.00003 -3.13558 D50 -0.00377 0.00000 0.00000 0.00004 0.00004 -0.00374 D51 0.00239 0.00000 0.00000 0.00020 0.00020 0.00259 D52 3.13839 0.00000 0.00000 0.00017 0.00017 3.13856 D53 -0.00625 0.00000 0.00000 -0.00001 -0.00001 -0.00626 D54 3.12860 0.00000 0.00000 0.00000 0.00000 3.12861 D55 -3.13790 0.00000 0.00000 -0.00001 -0.00001 -3.13791 D56 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.530252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5142 -DE/DX = 0.0 ! ! R3 R(1,21) 1.5713 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.514 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3993 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4029 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.399 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4001 -DE/DX = 0.0 ! ! R15 R(6,11) 1.3684 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3927 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,9) 1.088 -DE/DX = 0.0 ! ! R19 R(11,12) 0.9712 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0649 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0233 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0224 -DE/DX = 0.0 ! ! R23 R(21,22) 1.2707 -DE/DX = 0.0 ! ! R24 R(21,23) 1.241 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.2774 -DE/DX = 0.0 ! ! A2 A(2,1,21) 113.276 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.6075 -DE/DX = 0.0 ! ! A4 A(17,1,21) 104.2659 -DE/DX = 0.0 ! ! A5 A(17,1,24) 108.4165 -DE/DX = 0.0 ! ! A6 A(21,1,24) 110.7059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3864 -DE/DX = 0.0 ! ! A8 A(1,2,15) 107.9127 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.495 -DE/DX = 0.0 ! ! A10 A(3,2,15) 108.864 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.9538 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.9557 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.3693 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.6882 -DE/DX = 0.0 ! ! A15 A(4,3,8) 117.9299 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.4085 -DE/DX = 0.0 ! ! A17 A(3,4,14) 119.5826 -DE/DX = 0.0 ! ! A18 A(5,4,14) 119.0089 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.7745 -DE/DX = 0.0 ! ! A20 A(4,5,13) 120.1737 -DE/DX = 0.0 ! ! A21 A(6,5,13) 120.0517 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.7009 -DE/DX = 0.0 ! ! A23 A(5,6,11) 122.8183 -DE/DX = 0.0 ! ! A24 A(7,6,11) 117.4801 -DE/DX = 0.0 ! ! A25 A(6,7,8) 119.727 -DE/DX = 0.0 ! ! A26 A(6,7,10) 119.2135 -DE/DX = 0.0 ! ! A27 A(8,7,10) 121.057 -DE/DX = 0.0 ! ! A28 A(3,8,7) 121.4578 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.6373 -DE/DX = 0.0 ! ! A30 A(7,8,9) 118.9038 -DE/DX = 0.0 ! ! A31 A(6,11,12) 109.2444 -DE/DX = 0.0 ! ! A32 A(1,17,18) 99.8982 -DE/DX = 0.0 ! ! A33 A(1,17,19) 114.5336 -DE/DX = 0.0 ! ! A34 A(1,17,20) 113.0003 -DE/DX = 0.0 ! ! A35 A(18,17,19) 111.8837 -DE/DX = 0.0 ! ! A36 A(18,17,20) 109.2467 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.0703 -DE/DX = 0.0 ! ! A38 A(1,21,22) 113.7195 -DE/DX = 0.0 ! ! A39 A(1,21,23) 116.846 -DE/DX = 0.0 ! ! A40 A(22,21,23) 129.424 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -172.2163 -DE/DX = 0.0 ! ! D2 D(17,1,2,15) -50.91 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 64.6402 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 72.0212 -DE/DX = 0.0 ! ! D5 D(21,1,2,15) -166.6725 -DE/DX = 0.0 ! ! D6 D(21,1,2,16) -51.1222 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -52.936 -DE/DX = 0.0 ! ! D8 D(24,1,2,15) 68.3704 -DE/DX = 0.0 ! ! D9 D(24,1,2,16) -176.0794 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -106.7499 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) 12.9562 -DE/DX = 0.0 ! ! D12 D(2,1,17,20) 137.3002 -DE/DX = 0.0 ! ! D13 D(21,1,17,18) 14.6415 -DE/DX = 0.0 ! ! D14 D(21,1,17,19) 134.3476 -DE/DX = 0.0 ! ! D15 D(21,1,17,20) -101.3084 -DE/DX = 0.0 ! ! D16 D(24,1,17,18) 132.6225 -DE/DX = 0.0 ! ! D17 D(24,1,17,19) -107.6715 -DE/DX = 0.0 ! ! D18 D(24,1,17,20) 16.6725 -DE/DX = 0.0 ! ! D19 D(2,1,21,22) 103.3233 -DE/DX = 0.0 ! ! D20 D(2,1,21,23) -75.6093 -DE/DX = 0.0 ! ! D21 D(17,1,21,22) -15.3754 -DE/DX = 0.0 ! ! D22 D(17,1,21,23) 165.692 -DE/DX = 0.0 ! ! D23 D(24,1,21,22) -131.7726 -DE/DX = 0.0 ! ! D24 D(24,1,21,23) 49.2947 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -103.1719 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) 78.1471 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) 136.0472 -DE/DX = 0.0 ! ! D28 D(15,2,3,8) -42.6338 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 19.1806 -DE/DX = 0.0 ! ! D30 D(16,2,3,8) -159.5005 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -178.9318 -DE/DX = 0.0 ! ! D32 D(2,3,4,14) 1.0642 -DE/DX = 0.0 ! ! D33 D(8,3,4,5) -0.2156 -DE/DX = 0.0 ! ! D34 D(8,3,4,14) 179.7804 -DE/DX = 0.0 ! ! D35 D(2,3,8,7) 179.17 -DE/DX = 0.0 ! ! D36 D(2,3,8,9) -0.441 -DE/DX = 0.0 ! ! D37 D(4,3,8,7) 0.4446 -DE/DX = 0.0 ! ! D38 D(4,3,8,9) -179.1664 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -0.0967 -DE/DX = 0.0 ! ! D40 D(3,4,5,13) 179.7999 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 179.9073 -DE/DX = 0.0 ! ! D42 D(14,4,5,13) -0.1962 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) 0.1903 -DE/DX = 0.0 ! ! D44 D(4,5,6,11) 179.863 -DE/DX = 0.0 ! ! D45 D(13,5,6,7) -179.7063 -DE/DX = 0.0 ! ! D46 D(13,5,6,11) -0.0337 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) 0.0328 -DE/DX = 0.0 ! ! D48 D(5,6,7,10) 179.4737 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) -179.6571 -DE/DX = 0.0 ! ! D50 D(11,6,7,10) -0.2163 -DE/DX = 0.0 ! ! D51 D(5,6,11,12) 0.1368 -DE/DX = 0.0 ! ! D52 D(7,6,11,12) 179.8163 -DE/DX = 0.0 ! ! D53 D(6,7,8,3) -0.3579 -DE/DX = 0.0 ! ! D54 D(6,7,8,9) 179.2558 -DE/DX = 0.0 ! ! D55 D(10,7,8,3) -179.7883 -DE/DX = 0.0 ! ! 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 20 minutes 35.4 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 16:40:34 2019.